diff --git a/EvaluateKinetics.py b/EvaluateKinetics.py new file mode 100644 index 0000000000..aff76734be --- /dev/null +++ b/EvaluateKinetics.py @@ -0,0 +1,511 @@ +#!/usr/bin/env python +# encoding: utf-8 + +""" +This script is meant to use statistical tests to evaluate the rate rules of RMG. + +It may eventually be merged into kinetics Training +""" + +import kineticsTraining as kT +import os.path +import math +import numpy +import matplotlib +matplotlib.rc('mathtext', fontset='stixsans', default='regular') +import matplotlib.pyplot as plt +import pylab +import re +import copy +import csv + +from rmgpy.quantity import Quantity, constants +from rmgpy.thermo import * +from rmgpy.kinetics import * +from rmgpy.data.reference import * +from rmgpy.data.base import Entry +from rmgpy.data.thermo import ThermoDatabase +from rmgpy.data.kinetics import saveEntry +from rmgpy.molecule import Molecule +from rmgpy.species import Species +from rmgpy.reaction import Reaction +from rmgpy.data.rmg import RMGDatabase +from rmgpy.data.kinetics.common import UndeterminableKineticsError + + +def getKineticsDepository(family, depositoryKeyword, missingGroups): + for tempDepository in family.depositories: + if re.search(depositoryKeyword, tempDepository.label): + depository=tempDepository + + family.fillKineticsRulesByAveragingUp() + + exactKinetics={} + approxKinetics={} + + for key, entry in depository.entries.iteritems(): + try: + reaction=entry.item + template=family.getReactionTemplate(reaction) + exactKinetics[key]=entry.data + approxKinetics[key]=family.rules.estimateKinetics(template) + + except UndeterminableKineticsError: + missingGroups.append([family.label, re.split(';', key), 'No Template found']) + + except Exception as inst: + missingGroups.append([family.label, re.split(';', key), 'Other error, needs further investigation']) + + except AttributeError: +# if family.label in logicErrorNodes.keys(): +# logicErrorNodes[family.label].append(entryKey) +# else: +# logicErrorNodes[family.label]=[entryKey] + pass #maybe add more later + + return exactKinetics, approxKinetics, missingGroups + +"""performs the leave one out test on a family. It returns a dictionary of the original exact nodes +and a dictionary of the new averaged nodes. The returned dictionary entries will be of a KineticModel class""" +def getKineticsLeaveOneOut(family, missingGroups): + entryKeys=family.rules.entries.keys() + + exactKinetics={} + approxKinetics={} + index=0 + for entryKey in entryKeys: + index+=1 +# templateKeys=re.split(';', entryKey) +# print entryKey, templateKeys, index + try: +# print entryKey + template=family.getReactionTemplate(family.rules.entries[entryKey][0].item) + + print entryKey, [templateEntry.label for templateEntry in template], index + exactKinetics[entryKey]=family.rules.estimateKinetics(template) + + familyCopy=copy.deepcopy(family) + familyCopy.rules.entries.pop(entryKey) + familyCopy.fillKineticsRulesByAveragingUp() + + approxKinetics[entryKey]=familyCopy.rules.estimateKinetics(template) + + except UndeterminableKineticsError: + missingGroups.append([family.label, re.split(';', entryKey), 'No Template found']) + + except Exception as inst: + missingGroups.append([family.label, re.split(';', entryKey), 'Other error, needs further investigation']) + + except AttributeError: +# if family.label in logicErrorNodes.keys(): +# logicErrorNodes[family.label].append(entryKey) +# else: +# logicErrorNodes[family.label]=[entryKey] + pass #maybe add more later + + return exactKinetics, approxKinetics, missingGroups + +#returns the average temperature for the range given by the kinetic model +def getAverageTemp(kineticModel): +# try: +# return (kineticModel.Tmin.value + kineticModel.Tmax.value)/2 +# except AttributeError: + return 1000 + +#calculates the parity values for each +def calculateParity(exactKineticModel, approxKineticModel, T): + exact = exactKineticModel.getRateCoefficient(T) + approx = approxKineticModel.getRateCoefficient(T) + + return float(approx)/float(exact) + +"""creates a parity plot from the exactKinetics and approxKinetics (dictionarys with kineticModels are entries) +Uses the median temperature of the exactKinetics to give the best comparison. Returns the parityData in a dictionary with +{key: [exactCoefficient(T), approxCoefficient(T)}""" +def analyzeForParity(exactKinetics, approxKinetics, T=None, cutoff=0): + parityData={} + for key in approxKinetics: + if T is None: + T=getAverageTemp(exactKinetics[key]) + exact=exactKinetics[key].getRateCoefficient(T) + approx=approxKinetics[key].getRateCoefficient(T) + dataPoint=[exact, approx] + if cutoff!=0 and math.log10((float(exact)/float(approx)))**2 > cutoff**2: + continue + parityData[key]=dataPoint + + + + + return parityData + +"""calculates the predicted root mean square error""" +def calculateQ(parityData): + Q=0 + for key, value in parityData.iteritems(): + Q+=(math.log10(value[0]/value[1]))**2 + return (Q/len(parityData))**0.5 + +def createParityPlot(parityData): + + #unpack the data + keyList=parityData.keys() + xAxis=[] + yAxis=[] + for key in keyList: + xAxis.append(parityData[key][0]) + yAxis.append(parityData[key][1]) + + plt.loglog(xAxis,yAxis, 'ks') + + minimum=min(min(xAxis), min(yAxis)) + maximum=max(max(xAxis), max(yAxis)) + plt.loglog([minimum/10,maximum*10], [minimum/10,maximum*10], 'k') + plt.loglog([minimum*10,maximum*10], [minimum/10,maximum/10], 'k--') + plt.loglog([minimum/10,maximum/10],[minimum*10,maximum*10], 'k--') + plt.xlabel('Actual rate coefficient (cm^3/mol-s)') + plt.ylabel('Estimated rate coefficient (cm^3/mol-s)') + plt.axis([minimum/10, maximum*10, minimum/10, maximum*10]) + +def countNodes(family): + countList=[family.label] + + #get top nodes + forwardTemplate = family.groups.top[:] + + temporary = [] + symmetricTree = False + for entry in forwardTemplate: + if entry not in temporary: + temporary.append(entry) + else: + # duplicate node found at top of tree + # eg. R_recombination: ['Y_rad', 'Y_rad'] + assert len(forwardTemplate)==2 , 'Can currently only do symmetric trees with nothing else in them' + symmetricTree = True + forwardTemplate = temporary + + for group in forwardTemplate: + checkList=[group] + childrenList=[group] + while len(checkList)>0: + childrenList.extend(checkList[0].children) + checkList.extend(checkList[0].children) + del checkList[0] + + countList.append(len(childrenList)) + return countList + + +def getKineticsFromRules(family, entryKey): + + #initalize family + family.addKineticsRulesFromTrainingSet(thermoDatabase=FullDatabase.thermo) + family.fillKineticsRulesByAveragingUp() + + entryKeys=re.split(';', entryKey) + + template=[] + for key in entryKeys: + template.append(family.groups.entries[key]) + + return family.rules.estimateKinetics(template) + + +########################################################################################################### +########################################################################################################### +########################################################################################################### +########################################################################################################### +########################################################################################################### +########################################################################################################### +########################################################################################################### +########################################################################################################### +#Functions for the full Database + +def countNodesAll(FullDatabase, trialDir): + for family in FullDatabase.kinetics.families.values(): + family.addKineticsRulesFromTrainingSet(thermoDatabase=FullDatabase.thermo) + + allFamilyNames=FullDatabase.kinetics.families.keys() + + familyCount={} + + for familyName in allFamilyNames: + family=FullDatabase.kinetics.families[familyName] + print "Processing", familyName + '...', '(' + str(len(family.rules.entries)) + ' nodes)' + familyCount[familyName]=countNodes(family) + + with open(os.path.join(trialDir, 'NodeCount.csv'), 'wb') as csvfile: + csvwriter=csv.writer(csvfile) + for key, value in familyCount.iteritems(): + csvwriter.writerow(value) + +def consistencyTest(FullDatabase): + + for family in FullDatabase.kinetics.families.values(): + family.addKineticsRulesFromTrainingSet(thermoDatabase=FullDatabase.thermo) + + + allFamilyNames=FullDatabase.kinetics.families.keys() +# familyName='2+2_cycloaddition_CO' +# allFamilyNames=[familyName] + + incorrectNodes={} + logicErrorNodes={} + + for familyName in allFamilyNames: + family=FullDatabase.kinetics.families[familyName] + print "Processing", familyName + '...', '(' + str(len(family.rules.entries)) + ' nodes)' + entryKeys=family.rules.entries.keys() + index=0 + for entryKey in entryKeys: + try: + index+=1 + print entryKey, index + family.getReactionTemplate(family.rules.entries[entryKey][0].item) + + except UndeterminableKineticsError: + if family.label in incorrectNodes.keys(): + incorrectNodes[family.label].append([entryKey, index]) + else: + incorrectNodes[family.label]=[[entryKey, index]] + + except AttributeError: + if family.label in logicErrorNodes.keys(): + logicErrorNodes[family.label].append(entryKey) + else: + logicErrorNodes[family.label]=[entryKey] + + print 'Nodes that need correcting:' + for badFamily, badValues in incorrectNodes.iteritems(): + print badFamily, badValues + + print '\n' + print 'Logic errors caused by unhandled groups:' + for badFamily, badValues in logicErrorNodes.iteritems(): + print badFamily, badValues + + return incorrectNodes, logicErrorNodes + +def NISTExact(FullDatabase, trialDir): + if not os.path.exists(trialDir): + os.makedirs(trialDir) + + trialDir=os.path.join(trialDir, 'NISTExact') + if not os.path.exists(trialDir): + os.makedirs(trialDir) + + for family in FullDatabase.kinetics.families.values(): + family.addKineticsRulesFromTrainingSet(thermoDatabase=FullDatabase.thermo) + + + allFamilyNames=FullDatabase.kinetics.families.keys() +# familyName='Disproportionation' +# allFamilyNames=[familyName] + + missingGroups=[] + QDict={} + familiesWithErrors=[] + for familyName in allFamilyNames: + family=FullDatabase.kinetics.families[familyName] + print "Processing", familyName + '...', '(' + str(len(family.rules.entries)) + ' nodes)' + if len(family.rules.entries) < 2: + print ' Skipping', familyName, ': only has one node...' + else: + ##getKineticsDepository + exactKinetics, approxKinetics, missingGroups=getKineticsDepository(family, 'NIST', missingGroups) + + #prune for exact matches only + keysToRemove=[] + for key, kinetics in approxKinetics.iteritems(): + if not re.search('Exact', kinetics.comment): + keysToRemove.append(key) + + for key in keysToRemove: + del approxKinetics[key] + + try: + parityData=analyzeForParity(exactKinetics, approxKinetics, None, 8) + except KeyError: + familiesWithErrors.append(family.label) + continue + if len(parityData)<2: + print ' Skipping', familyName, ': only one node was calculated...' + continue + QDict[familyName]=calculateQ(parityData) + createParityPlot(parityData) + plt.title(familyName) + plt.savefig(os.path.join(trialDir, familyName +'.png')) + plt.clf() + + if not os.path.exists(os.path.join(os.path.join(trialDir, 'ParityData'))): + os.makedirs(os.path.join(trialDir, 'ParityData')) + + with open(os.path.join(trialDir, 'ParityData', familyName + '.csv'), 'wb') as csvfile: + csvwriter=csv.writer(csvfile) + for key, value in parityData.iteritems(): + csvwriter.writerow([key, value[0]/value[1], approxKinetics[key].comment]) + + with open(os.path.join(trialDir, 'QDict_LOO.csv'), 'wb') as csvfile: + csvwriter=csv.writer(csvfile) + for key, value in QDict.iteritems(): + csvwriter.writerow([key, value]) + + with open(os.path.join(trialDir, 'missingNodes.csv'), 'wb') as csvfile: + csvwriter=csv.writer(csvfile) + for missingNode in missingGroups: + csvwriter.writerow(missingNode) + + print 'These families had errors:', familiesWithErrors +# return + +"""Performs leave one out analysis on the entire database""" +def LeaveOneOut(FullDatabase, trialDir): + if not os.path.exists(trialDir): + os.makedirs(trialDir) + + trialDir=os.path.join(trialDir, 'LeaveOneOut') + if not os.path.exists(trialDir): + os.makedirs(trialDir) + + for family in FullDatabase.kinetics.families.values(): + family.addKineticsRulesFromTrainingSet(thermoDatabase=FullDatabase.thermo) + +# familyName='intra_substitutionCS_isomerization' +# allFamilyNames=[familyName] + allFamilyNames=FullDatabase.kinetics.families.keys() + + missingGroups=[] + QDict={} + familiesWithErrors=[] + for familyName in allFamilyNames: + family=FullDatabase.kinetics.families[familyName] + print "Processing", familyName + '...', '(' + str(len(family.rules.entries)) + ' nodes)' + if len(family.rules.entries) < 2: + print ' Skipping', familyName, ': only has one node...' + else: + ##getKineticsLeaveOneOut + exactKinetics, approxKinetics, missingGroups=getKineticsLeaveOneOut(family, missingGroups) + try: + parityData=analyzeForParity(exactKinetics, approxKinetics, None, 8) + except KeyError: + familiesWithErrors.append(family.label) + continue + if len(parityData)<2: + print ' Skipping', familyName, ': only one node was calculated...' + continue + QDict[familyName]=calculateQ(parityData) + createParityPlot(parityData) + plt.title(familyName) + plt.savefig(os.path.join(trialDir, familyName +'.png')) + plt.clf() + + if not os.path.exists(os.path.join(os.path.join(trialDir, 'ParityData'))): + os.makedirs(os.path.join(trialDir, 'ParityData')) + + with open(os.path.join(trialDir, 'ParityData', familyName + '.csv'), 'wb') as csvfile: + csvwriter=csv.writer(csvfile) + for key, value in parityData.iteritems(): + csvwriter.writerow([key, value[0]/value[1], approxKinetics[key].comment]) + + with open(os.path.join(trialDir, 'QDict_LOO.csv'), 'wb') as csvfile: + csvwriter=csv.writer(csvfile) + for key, value in QDict.iteritems(): + csvwriter.writerow([key, value]) + + with open(os.path.join(trialDir, 'missingNodes.csv'), 'wb') as csvfile: + csvwriter=csv.writer(csvfile) + for missingNode in missingGroups: + csvwriter.writerow(missingNode) + + print 'These families had errors:', familiesWithErrors + return + +def checkFamilies(FullDatabase): + familyStatus={} + for family in FullDatabase.kinetics.families: + print family + familyStatus[family]=FullDatabase.kinetics.families[family].checkWellFormed() + + with open(r'DatabaseWellFormedSummary.txt', 'wb') as outputFile: + for family, problems in familyStatus.iteritems(): + problemsExist=[] + for problem in problems: + problemsExist.append(not problem==[] and not problem=={}) + if True in problemsExist: + outputFile.write(family + '\n') + if problemsExist[0]: + outputFile.write('\n' + 'These groups exist in rules.py but not groups.py:' + '\n' + "A suggested match could be incorrect, but if 'No match' is written, it is true (and most unfortunate)" + '\n') + for group, matchedGroups in problems[0].iteritems(): + outputFile.write(group + ', Suggested match from groups.py: ') + for matchedGroup in matchedGroups: + if matchedGroup==matchedGroups[-1]: + if len(matchedGroups)>1: + outputFile.write('and ') + outputFile.write(matchedGroup + '\n') + else: + outputFile.write(matchedGroup +', ' ) + if problemsExist[1]: + outputFile.write('\n' + 'These groups do not match the definition in the rule' + '\n') + for rule, groups in problems[1].iteritems(): + for group in groups: + if group==groups[-1]: + if len(groups)>1: + outputFile.write('and ') + outputFile.write(group + ' ') + else: + outputFile.write(group +', ' ) + outputFile.write('in ' + rule + '\n') + if problemsExist[2]: + outputFile.write('\n' + 'These groups are not in the tree:' + '\n') + for group in problems[2]: + outputFile.write(group + '\n') + if problemsExist[3]: + outputFile.write('\n' + 'These groups are not unique' + '\n') + for key, groups in problems[3].iteritems(): + outputFile.write(key + ' matches ') + for group in groups: + if group==groups[-1]: + if len(groups)>1: + outputFile.write('and ') + outputFile.write(group + '\n') + else: + outputFile.write(group +', ' ) + if problemsExist[4]: + outputFile.write('\n' + 'These groups are not actually subgroups of their parent' + '\n') + for group, parent in problems[4].iteritems(): + outputFile.write('Child: ' + group + ', Parent: ' + parent + '\n') + if problemsExist[5]: + outputFile.write('\n' + 'These groups are probably products, but you should check them anyway' + '\n') + for group in problems[5]: + outputFile.write(group + '\n') + outputFile.write('\n\n') +if __name__ == '__main__': + + databaseProjectRootPath = os.path.dirname( os.path.abspath( __file__ )) + #Thermo stuff +# ThermoDatabase=ThermoDatabase() +# ThermoDatabase.load(path) +# ThermoDatabase.save(r'C:\RMG-database\input\thermo_test') +# ThermoDatabase.save(path) + FullDatabase=RMGDatabase() +# path=r'C:\RMG-database\input\thermo' + path = os.path.join(databaseProjectRootPath, 'input') +# FullDatabase.load(thermoLibraries=) + FullDatabase.load(path, kineticsFamilies='all') + checkFamilies(FullDatabase) +# trialDir=r'C:\Users\User1\Dropbox\Research\RMG\kinetics\LeaveOneOut\test' +# trialDir=r'C:\RMG-database\input_test' +# family=FullDatabase.kinetics.families['Disproportionation'] +# entryKey='Y_1centerbirad;O_Cdrad' +# +# test=getKineticsFromRules(family, entryKey) +# +# print test.comment +# print test + +# NISTExact(FullDatabase, trialDir) +# countNodesAll(NISTDatabase, trialDir) +# consistencyTest(FullDatabase) +# LeaveOneOut(FullDatabase, trialDir) + \ No newline at end of file diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index cbae246e22..62b7dc2666 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -6,7 +6,35 @@ longDesc = u""" """ -recommended = False + +entry( + label = "Ods", + group = +""" +1 O {0,1,2,3,4} {2,D} {3,S} +2 R {0,1,2,3,4} {1,D} +3 R {0,1,2,3,4} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + label = "Od_rad", + group = +""" +1 O 1 {2,D} +2 R {0,1,2,3,4} {1,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) entry( label = "N_birad_RsRsRs", @@ -22,9 +50,6 @@ u""" """, - history = [ - ("Mon Nov 18 12:27:50 2013","Beat Buesser ","action","""Beat Buesser created this entry."""), - ], ) entry( @@ -40,9 +65,6 @@ u""" """, - history = [ - ("Mon Nov 18 12:27:50 2013","Beat Buesser ","action","""Beat Buesser created this entry."""), - ], ) entry( @@ -56,9 +78,6 @@ u""" """, - history = [ - ("Mon Nov 18 12:27:50 2013","Beat Buesser ","action","""Beat Buesser created this entry."""), - ], ) entry( @@ -73,9 +92,6 @@ u""" """, - history = [ - ("Mon Nov 18 12:27:50 2013","Beat Buesser ","action","""Beat Buesser created this entry."""), - ], ) entry( @@ -106,9 +122,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -139,9 +152,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -156,9 +166,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -173,9 +180,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -191,9 +195,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -209,9 +210,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -227,9 +225,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -246,9 +241,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -265,9 +257,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -284,9 +273,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -302,9 +288,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -320,9 +303,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -339,9 +319,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -359,8 +336,5 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/1+2_Cycloaddition/NIST.py b/input/kinetics/families/1+2_Cycloaddition/NIST.py index 36557a20e9..96cbf3d6c1 100644 --- a/input/kinetics/families/1+2_Cycloaddition/NIST.py +++ b/input/kinetics/families/1+2_Cycloaddition/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1+2_Cycloaddition/depository.py b/input/kinetics/families/1+2_Cycloaddition/depository.py index 8addc2e47e..e77903c34b 100644 --- a/input/kinetics/families/1+2_Cycloaddition/depository.py +++ b/input/kinetics/families/1+2_Cycloaddition/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1+2_Cycloaddition/groups.py b/input/kinetics/families/1+2_Cycloaddition/groups.py index 3cc0d8dcaf..aaf7fbed98 100644 --- a/input/kinetics/families/1+2_Cycloaddition/groups.py +++ b/input/kinetics/families/1+2_Cycloaddition/groups.py @@ -21,39 +21,25 @@ entry( index = 1, label = "elec_def", - group = "OR{carbene, me_carbene, dime_carbene, ph_carbene, o_atom}", + group = "OR{carbene, me_carbene, dime_carbene, ph_carbene, o_atom, imidogen}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 2, label = "multiplebond", - group = -""" -1 *1 {Cd,CO} 0 {2,D} -2 *2 {Cd,O} 0 {1,D} -""", + group = "OR{mb_carbonyl, mb_db, mb_tb}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64,16 +50,11 @@ 1 *3 O {2S,2T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81,21 +62,16 @@ label = "carbene", group = """ -1 *3 C {2S,2T} {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *3 C 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -103,24 +79,19 @@ label = "me_carbene", group = """ -1 *3 C {2S,2T} {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *3 C 2S {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -128,26 +99,21 @@ label = "ph_carbene", group = """ -1 *3 C {2S,2T} {2,S} {3,S} -2 Cb 0 {1,S} {4,B} {5,B} -3 H 0 {1,S} -4 Cb 0 {2,B} {6,B} -5 Cb 0 {2,B} {7,B} -6 Cb 0 {4,B} {8,B} -7 Cb 0 {5,B} {8,B} -8 Cb 0 {6,B} {7,B} +1 *3 C 2S {2,S} {3,S} +2 Cb 0 {1,S} {4,B} {5,B} +3 H 0 {1,S} +4 Cb 0 {2,B} {6,B} +5 Cb 0 {2,B} {7,B} +6 Cb 0 {4,B} {8,B} +7 Cb 0 {5,B} {8,B} +8 Cb 0 {6,B} {7,B} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -155,27 +121,22 @@ label = "dime_carbene", group = """ -1 *3 C {2S,2T} {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 *3 C 2S {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -183,20 +144,15 @@ label = "mb_carbonyl", group = """ -1 *1 CO 0 {2,D} -2 *2 O 0 {1,D} +1 *1 {CO,Cdd,N} 0 {2,D} +2 *2 {O,N} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -210,16 +166,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -233,16 +184,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -256,16 +202,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -279,16 +220,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -302,16 +238,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -325,16 +256,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -342,24 +268,36 @@ label = "mb_db", group = """ -1 *1 Cd 0 {2,D} -2 *2 Cd 0 {1,D} +1 *1 {Cd,Cdd,N} 0 {2,D} +2 *2 {Cd,Cdd,N} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 16, + label = "mb_db_dbSub", + group = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} +3 {Cd,Cdd} 0 {1,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 17, label = "mb_db_unsub", group = """ @@ -371,20 +309,15 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 17, + index = 18, label = "mb_db_monosub", group = """ @@ -396,20 +329,15 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 18, + index = 19, label = "mb_db_monosub_Nd", group = """ @@ -421,20 +349,15 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 19, + index = 20, label = "mb_db_monosub_De", group = """ @@ -446,20 +369,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 20, + index = 21, label = "mb_db_onecdisub", group = """ @@ -471,20 +389,15 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 21, + index = 22, label = "mb_db_onecdisub_Nd", group = """ @@ -496,20 +409,15 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 22, + index = 23, label = "mb_db_onecdisub_oneDe", group = """ @@ -521,20 +429,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 23, + index = 24, label = "mb_db_onecdisub_twoDe", group = """ @@ -546,20 +449,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 24, + index = 25, label = "mb_db_twocdisub", group = """ @@ -571,20 +469,15 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 25, + index = 26, label = "mb_db_twocdisub_Nd", group = """ @@ -596,20 +489,15 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 26, + index = 27, label = "mb_db_twocdisub_oneDe", group = """ @@ -621,20 +509,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 27, + index = 28, label = "mb_db_twocdisub_twoDe", group = """ @@ -646,20 +529,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 28, + index = 29, label = "mb_db_trisub", group = """ @@ -671,20 +549,15 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 29, + index = 30, label = "mb_db_trisub_Nd", group = """ @@ -696,20 +569,15 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 30, + index = 31, label = "mb_db_trisub_oneMDe", group = """ @@ -721,20 +589,15 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 31, + index = 32, label = "mb_db_trisub_oneDDe", group = """ @@ -746,20 +609,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 32, + index = 33, label = "mb_db_trisub_onectwoDe", group = """ @@ -771,20 +629,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 33, + index = 34, label = "mb_db_trisub_twoctwoDe", group = """ @@ -796,20 +649,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 34, + index = 35, label = "mb_db_trisub_threeDe", group = """ @@ -821,20 +669,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 35, + index = 36, label = "mb_db_tetrasub", group = """ @@ -846,20 +689,15 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 36, + index = 37, label = "mb_db_tetrasub_Nd", group = """ @@ -871,20 +709,15 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 37, + index = 38, label = "mb_db_tetrasub_oneDe", group = """ @@ -896,20 +729,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 38, + index = 39, label = "mb_db_tetrasub_onectwoDe", group = """ @@ -921,20 +749,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 39, + index = 40, label = "mb_db_tetrasub_twoctwoDe", group = """ @@ -946,20 +769,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 40, + index = 41, label = "mb_db_tetrasub_threeDe", group = """ @@ -971,20 +789,15 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 41, + index = 42, label = "mb_db_tetrasub_fourDe", group = """ @@ -996,16 +809,133 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 43, + label = "mb_tb", + group = +""" +1 *1 {Ct,N} 0 {2,T} +2 *2 {Ct,N} 0 {1,T} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 44, + label = "mb_tb_unsub", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 45, + label = "mb_tb_monosub", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 R!H 0 {1,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 46, + label = "mb_tb_monosub_Nd", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 {Cs,Os} 0 {1,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 47, + label = "mb_tb_disub", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 R!H 0 {1,S} +4 R!H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 48, + label = "mb_tb_disub_twoNd", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 {Cs,Os} 0 {1,S} +4 {Cs,Os} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 45, + label = "imidogen", + group = +""" +1 *3 N3s {2S,2T} {2,S} +2 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", ) tree( @@ -1016,6 +946,7 @@ L2: me_carbene L2: ph_carbene L2: dime_carbene + L2: imidogen L1: multiplebond L2: mb_carbonyl L3: mb_carbonyl_2H @@ -1025,6 +956,7 @@ L3: mb_carbonyl_NdDe L3: mb_carbonyl_DeDe L2: mb_db + L3: mb_db_dbSub L3: mb_db_unsub L3: mb_db_monosub L4: mb_db_monosub_Nd @@ -1051,6 +983,25 @@ L4: mb_db_tetrasub_twoctwoDe L4: mb_db_tetrasub_threeDe L4: mb_db_tetrasub_fourDe + L2: mb_tb + L3: mb_tb_unsub + L3: mb_tb_monosub + L4: mb_tb_monosub_Nd + L3: mb_tb_disub + L4: mb_tb_disub_twoNd """ ) +forbidden( + label = "carbene_triplet", + group = +""" +1 *1 C 2T {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +""", +) diff --git a/input/kinetics/families/1+2_Cycloaddition/rules.py b/input/kinetics/families/1+2_Cycloaddition/rules.py index 6c56f290c8..402ebfc305 100644 --- a/input/kinetics/families/1+2_Cycloaddition/rules.py +++ b/input/kinetics/families/1+2_Cycloaddition/rules.py @@ -6,17 +6,11 @@ longDesc = u""" """ -recommended = True - entry( index = 576, label = "elec_def;multiplebond", group1 = "OR{carbene, me_carbene, dime_carbene, ph_carbene, o_atom}", - group2 = -""" -1 *1 {Cd,CO} 0 {2,D} -2 *2 {Cd,O} 0 {1,D} -""", + group2 = "OR{mb_carbonyl, mb_db, mb_tb}", kinetics = ArrheniusEP( A = (1000000000000.0, 'cm^3/(mol*s)'), n = 0, @@ -25,17 +19,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43,9 +32,9 @@ label = "carbene;mb_db_unsub", group1 = """ -1 *3 C {2S,2T} {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *3 C 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ @@ -64,17 +53,12 @@ Tmin = (296, 'K'), Tmax = (728, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Frey et al [192]""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100,8 +84,6 @@ E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Gaedtke et al [194]""", longDesc = @@ -109,9 +91,6 @@ [194] Gaedtke, H. Symp. Int. Combust. Proc. 1973, 14, 295. Excitation: direct photolysis, analysis: UV-Vis absorption, Pressure 0.1 - 1000 atm. O + C2H4 --> Oxirane """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -137,8 +116,6 @@ E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Gaedtke et al [194]""", longDesc = @@ -146,9 +123,6 @@ [194] Gaedtke, H. Symp. Int. Combust. Proc. 1973, 14, 295. Excitation: direct photolysis, analysis: UV-Vis absorption, Pressure 0.1 - 1000 atm. O + CH3CH=CH2 --> methyloxirane """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -175,8 +149,6 @@ Tmin = (275, 'K'), Tmax = (360, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Herbrechtsmeier et al [195]""", longDesc = @@ -184,9 +156,6 @@ [195] Herbrechtsmeier, P. Reactions of O(3P) Atoms with Unsaturated C3 Hydrocarbons. In Combust. Inst. European Symp., 1973; pp13. Absolute values measured directly. Excitation: discharge, analysis :GC, Pressure 0.01 atm. O + CH3CH=CH2 --> methyloxirane """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -213,8 +182,6 @@ Tmin = (298, 'K'), Tmax = (410, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Smith [196]""", longDesc = @@ -224,9 +191,6 @@ O + 1-C4H8 --> ethyloxirane. Original uncertainty 3.0E+11 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -253,8 +217,6 @@ Tmin = (298, 'K'), Tmax = (410, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Smith [196]""", longDesc = @@ -264,9 +226,6 @@ O + iso-C4H8 --> 2,2- dimethyloxirane. Original uncertainty 1.2E+12 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -292,8 +251,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Cvetanovic [197]""", longDesc = @@ -303,9 +260,6 @@ Pressure 0.39 atm. Excitation : sensitized photolysis, analysis :GC. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -331,19 +285,243 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Cvetanovic [197]""", longDesc = u""" -[197] Cvetanovic, R. J. Chem. Phys. 1959, 30, 19. -Relative value measured (O + (CH3)2C=C(CH3)2 --> tetramethyl-oxirane/O + iso-C4H8 --> 2,2-Dimethyloxirane = 4.18) - +[197] Cvetanovic, R. J. Chem. Phys. 1959, 30, 19. +Relative value measured (O + (CH3)2C=C(CH3)2 --> tetramethyl-oxirane/O + iso-C4H8 --> 2,2-Dimethyloxirane = 4.18) + Pressure 0.39 atm. Excitation : sensitized photolysis, analysis :GC. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 586, + label = "carbene;mb_tb_unsub", + group1 = +""" +1 *3 C 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1770000000000000.0, 'cm^3/(mol*s)'), + n = -0.662, + alpha = 0, + E0 = (0.0377, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene,acetylene]""", + longDesc = +u""" + +""", +) + +entry( + index = 587, + label = "carbene;mb_db_unsub", + group1 = +""" +1 *3 C 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1240000000000000.0, 'cm^3/(mol*s)'), + n = -0.684, + alpha = 0, + E0 = (-0.0805, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene,ethene]""", + longDesc = +u""" + +""", +) + +entry( + index = 588, + label = "carbene;mb_tb_monosub_Nd", + group1 = +""" +1 *3 C 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 {Cs,Os} 0 {1,S} +4 H 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4500000000000000.0, 'cm^3/(mol*s)'), + n = -0.708, + alpha = 0, + E0 = (-0.0267, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene,propyne]""", + longDesc = +u""" + +""", +) + +entry( + index = 589, + label = "carbene;mb_db_monosub_Nd", + group1 = +""" +1 *3 C 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5000000000000000.0, 'cm^3/(mol*s)'), + n = -0.826, + alpha = 0, + E0 = (-0.09, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene,propene]""", + longDesc = +u""" + +""", +) + +entry( + index = 590, + label = "carbene;mb_db_dbSub", + group1 = +""" +1 *3 C 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} +3 {Cd,Cdd} 0 {1,D} +""", + kinetics = ArrheniusEP( + A = (638000000000000.0, 'cm^3/(mol*s)'), + n = -0.562, + alpha = 0, + E0 = (-0.133, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene,propadiene]""", + longDesc = +u""" + +""", +) + +entry( + index = 591, + label = "carbene;mb_tb_disub_twoNd", + group1 = +""" +1 *3 C 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 {Cs,Os} 0 {1,S} +4 {Cs,Os} 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4700000000000000.0, 'cm^3/(mol*s)'), + n = -0.823, + alpha = 0, + E0 = (0.023, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene,2-butyne]""", + longDesc = +u""" + +""", +) + +entry( + index = 592, + label = "carbene;mb_db_monosub_De", + group1 = +""" +1 *3 C 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1850000000000000.0, 'cm^3/(mol*s)'), + n = -0.7, + alpha = 0, + E0 = (-0.0672, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene,1,3-butadiene]""", + longDesc = +u""" + +""", ) diff --git a/input/kinetics/families/1+2_Cycloaddition/training.py b/input/kinetics/families/1+2_Cycloaddition/training.py index e7ee8c9fda..185224926f 100644 --- a/input/kinetics/families/1+2_Cycloaddition/training.py +++ b/input/kinetics/families/1+2_Cycloaddition/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/1,2-Birad_to_alkene/NIST.py b/input/kinetics/families/1,2-Birad_to_alkene/NIST.py index 5ce1509c8a..a0dfc88afd 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/NIST.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1,2-Birad_to_alkene/depository.py b/input/kinetics/families/1,2-Birad_to_alkene/depository.py index fdc926956e..e6a787c754 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/depository.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1,2-Birad_to_alkene/groups.py b/input/kinetics/families/1,2-Birad_to_alkene/groups.py index 95a0c00617..e61ebfa69c 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/groups.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/groups.py @@ -22,16 +22,11 @@ label = "Y_12birad", group = "OR{Y_12_00, Y_12_10, Y_12_20, Y_12_30, Y_12_40, Y_12_01, Y_12_02, Y_12_03, Y_12_04, Y_12_11, Y_12_12, Y_12_21, Y_12_22, Y_12_13, Y_12_31}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47,16 +42,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72,16 +62,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89,16 +74,11 @@ label = "Y_12_20", group = "OR{Y_12_20a, Y_12_20b}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -114,16 +94,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -139,16 +114,11 @@ 6 {Cs,Os} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -164,16 +134,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -181,16 +146,11 @@ label = "Y_12_02", group = "OR{Y_12_02a, Y_12_02b}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -206,16 +166,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -231,16 +186,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -248,16 +198,11 @@ label = "Y_12_11", group = "OR{Y_12_11a, Y_12_11b}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -265,16 +210,11 @@ label = "Y_12_12", group = "OR{Y_12_12a, Y_12_12b}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -282,16 +222,11 @@ label = "Y_12_21", group = "OR{Y_12_21a, Y_12_21b}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -299,16 +234,11 @@ label = "Y_12_22", group = "OR{Y_12_22a, Y_12_22b}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -324,16 +254,11 @@ 6 {Cs,Os} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -349,16 +274,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -374,16 +294,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -399,16 +314,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -424,16 +334,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -449,16 +354,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -474,16 +374,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -499,16 +394,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -524,16 +414,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -549,16 +434,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -574,16 +454,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -599,16 +474,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -624,16 +494,11 @@ 6 {Cs,Os} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -649,16 +514,11 @@ 6 {Cs,Os} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/1,2-Birad_to_alkene/rules.py b/input/kinetics/families/1,2-Birad_to_alkene/rules.py index 1b8891d3c1..26eea43c19 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/rules.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "Y_12birad", @@ -20,17 +18,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53,17 +46,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86,17 +74,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -111,17 +94,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -144,17 +122,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -177,17 +150,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -210,17 +178,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -235,17 +198,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -268,17 +226,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -301,17 +254,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -326,17 +274,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -351,17 +294,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -376,17 +314,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -401,17 +334,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -434,17 +362,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -467,16 +390,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/1,2-Birad_to_alkene/training.py b/input/kinetics/families/1,2-Birad_to_alkene/training.py index b9404a7ff7..99ca85f517 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/training.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/1,2_Insertion/NIST.py b/input/kinetics/families/1,2_Insertion/NIST.py index bbeb7534f9..ae11b91a8d 100644 --- a/input/kinetics/families/1,2_Insertion/NIST.py +++ b/input/kinetics/families/1,2_Insertion/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1,2_Insertion/depository.py b/input/kinetics/families/1,2_Insertion/depository.py index 304dbf62d9..dad1934234 100644 --- a/input/kinetics/families/1,2_Insertion/depository.py +++ b/input/kinetics/families/1,2_Insertion/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1,2_Insertion/groups.py b/input/kinetics/families/1,2_Insertion/groups.py index fbfb98583f..4744e021d1 100644 --- a/input/kinetics/families/1,2_Insertion/groups.py +++ b/input/kinetics/families/1,2_Insertion/groups.py @@ -7,7 +7,7 @@ """ -template(reactants=["CO_birad", "RR'"], products=["R_CO_R'"], ownReverse=False) +template(reactants=["Y_birad", "RR'"], products=["R_CO_R'"], ownReverse=False) reverse = "1,1_Elimination" @@ -20,6 +20,30 @@ entry( index = 1, + label = "Y_birad", + group = "OR{carbene, CO_birad}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "RR'", + group = "OR{R_H, R_R'}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, label = "CO_birad", group = """ @@ -27,58 +51,62 @@ 2 O 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 2, - label = "RR'", - group = "OR{R_H, R_R'}", + index = 4, + label = "carbene", + group = +""" +1 *1 Cs 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +forbidden( + label = "carbene_triplet", + group = +""" +1 *1 C 2T {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +""", ) entry( - index = 3, + index = 5, label = "R_H", group = """ -1 *2 {H,Cs,Cd,Cb,O,Sis,Sid} 0 {2,S} -2 *3 H 0 {1,S} +1 *2 {H,Cs,Cd,Cb,Ct,O,Sis,Sid,N} 0 {2,S} +2 *3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 4, + index = 6, label = "H2", group = """ @@ -86,20 +114,49 @@ 2 *3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 5, + index = 7, + label = "Ct_H", + group = +""" +1 *2 Ct 0 {2,S} +2 *3 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "acetylene", + group = +""" +1 *2 Ct 0 {2,S} {3,T} +2 *3 H 0 {1,S} +3 Ct 0 {1,T} {4,S} +4 H 0 {3,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 9, label = "RO_H", group = """ @@ -108,16 +165,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -130,16 +182,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -147,22 +194,17 @@ label = "Cd_H", group = """ -1 *2 C 0 {2,D} {3,S} {4,S} +1 *2 Cd 0 {2,D} {3,S} {4,S} 2 C 0 {1,D} 3 *3 H 0 {1,S} 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -170,45 +212,55 @@ label = "Cd_pri", group = """ -1 *2 C 0 {2,D} {3,S} {4,S} +1 *2 Cd 0 {2,D} {3,S} {4,S} 2 C 0 {1,D} 3 *3 H 0 {1,S} 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 9, + index = 13, + label = "ethene", + group = +""" +1 *2 Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} {5,S} {6,S} +3 *3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, label = "Cd_sec", group = """ -1 *2 C 0 {2,D} {3,S} {4,S} +1 *2 Cd 0 {2,D} {3,S} {4,S} 2 C 0 {1,D} 3 *3 H 0 {1,S} 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -216,22 +268,17 @@ label = "Cd/H/NonDeC", group = """ -1 *2 C 0 {2,D} {3,S} {4,S} +1 *2 Cd 0 {2,D} {3,S} {4,S} 2 C 0 {1,D} 3 *3 H 0 {1,S} 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -239,22 +286,17 @@ label = "Cd/H/NonDeO", group = """ -1 *2 C 0 {2,D} {3,S} {4,S} +1 *2 Cd 0 {2,D} {3,S} {4,S} 2 C 0 {1,D} 3 *3 H 0 {1,S} 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -262,22 +304,17 @@ label = "Cd/H/OneDe", group = """ -1 *2 C 0 {2,D} {3,S} {4,S} +1 *2 Cd 0 {2,D} {3,S} {4,S} 2 C 0 {1,D} 3 *3 H 0 {1,S} 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -291,16 +328,11 @@ 4 *3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -308,23 +340,18 @@ label = "Cs_H", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 R 0 {1,S} 4 R 0 {1,S} 5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -332,23 +359,18 @@ label = "C_methane", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -356,23 +378,18 @@ label = "C_pri", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -380,23 +397,18 @@ label = "C_pri/NonDeC", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -404,23 +416,18 @@ label = "C_pri/NonDeO", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -428,47 +435,75 @@ label = "C_pri/De", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 20, + index = 25, + label = "C_pri/Cd", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "C_pri/Ct", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 27, label = "C_sec", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 R!H 0 {1,S} 5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -476,23 +511,18 @@ label = "C/H2/NonDeC", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -500,23 +530,18 @@ label = "C/H2/NonDeO", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 O 0 {1,S} 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -524,23 +549,18 @@ label = "C/H2/CsO", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 O 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -548,23 +568,18 @@ label = "C/H2/O2", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 O 0 {1,S} 5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -572,23 +587,18 @@ label = "C/H2/OneDe", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 {Cd,Ct,CO,Cb} 0 {1,S} 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -596,23 +606,18 @@ label = "C/H2/OneDeC", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 {Cd,Ct,CO,Cb} 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -620,23 +625,18 @@ label = "C/H2/OneDeO", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 {Cd,Ct,CO,Cb} 0 {1,S} 5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -644,23 +644,18 @@ label = "C/H2/TwoDe", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 {Cd,Ct,CO,Cb} 0 {1,S} 5 {Cd,Ct,CO,Cb} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -668,23 +663,18 @@ label = "C_ter", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 R!H 0 {1,S} 4 R!H 0 {1,S} 5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -692,23 +682,18 @@ label = "C/H/NonDeC", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 {Cs,O} 0 {1,S} 4 {Cs,O} 0 {1,S} 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -716,23 +701,18 @@ label = "C/H/Cs3", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -740,23 +720,18 @@ label = "C/H/NDMustO", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 O 0 {1,S} 4 {Cs,O} 0 {1,S} 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -764,23 +739,18 @@ label = "C/H/OneDe", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 {Cd,Ct,Cb,CO} 0 {1,S} 4 {Cs,O} 0 {1,S} 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -788,23 +758,18 @@ label = "C/H/Cs2", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 {Cd,Ct,Cb,CO} 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -812,23 +777,18 @@ label = "C/H/ODMustO", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 {Cd,Ct,Cb,CO} 0 {1,S} 4 O 0 {1,S} 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -836,23 +796,18 @@ label = "C/H/TwoDe", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 {Cd,Ct,Cb,CO} 0 {1,S} 4 {Cd,Ct,Cb,CO} 0 {1,S} 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -860,23 +815,18 @@ label = "C/H/Cs", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 {Cd,Ct,Cb,CO} 0 {1,S} 4 {Cd,Ct,Cb,CO} 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -884,23 +834,18 @@ label = "C/H/TDMustO", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 {Cd,Ct,Cb,CO} 0 {1,S} 4 {Cd,Ct,Cb,CO} 0 {1,S} 5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -908,47 +853,37 @@ label = "C/H/ThreeDe", group = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 {Cd,Ct,Cb,CO} 0 {1,S} 4 {Cd,Ct,Cb,CO} 0 {1,S} 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 40, + index = 47, label = "R_R'", group = """ -1 *2 {Cs,Sis} 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,Cb,Sis,Sid} 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *2 {Cs,Sis,N} 0 {2,S} {3,S} {4,S} {5,S} +2 *3 {Cs,Cd,Cb,Ct,Sis,Sid,N} 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -963,16 +898,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -990,16 +920,11 @@ 8 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1017,16 +942,11 @@ 8 C 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1044,16 +964,11 @@ 8 C 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1071,16 +986,11 @@ 8 C 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1095,16 +1005,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1121,16 +1026,11 @@ 7 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1147,16 +1047,11 @@ 7 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1171,28 +1066,28 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( """ -L1: CO_birad +L1: Y_birad + L2: CO_birad + L2: carbene L1: RR' L2: R_H L3: H2 + L3: Ct_H + L4: acetylene L3: RO_H L4: CsO_H L3: Cd_H L4: Cd_pri + L5: ethene L4: Cd_sec L5: Cd/H/NonDeC L5: Cd/H/NonDeO @@ -1204,6 +1099,8 @@ L5: C_pri/NonDeC L5: C_pri/NonDeO L5: C_pri/De + L6: C_pri/Cd + L6: C_pri/Ct L4: C_sec L5: C/H2/NonDeC L5: C/H2/NonDeO diff --git a/input/kinetics/families/1,2_Insertion/rules.py b/input/kinetics/families/1,2_Insertion/rules.py index ba6c5fef1e..71baedbe3a 100644 --- a/input/kinetics/families/1,2_Insertion/rules.py +++ b/input/kinetics/families/1,2_Insertion/rules.py @@ -4,12 +4,7 @@ name = "1,2_Insertion/rules" shortDesc = u"" longDesc = u""" -553 - 559 Some of the tortional motions in the alkyl part of the - -transition states are treated as free rotations as they are relatively loose TSs. """ -recommended = True - entry( index = 553, label = "CO_birad;RR'", @@ -27,17 +22,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" - +Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67,17 +58,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" - +Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -101,17 +88,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" - +Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -124,7 +107,7 @@ """, group2 = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} @@ -138,17 +121,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" - +Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -161,7 +140,7 @@ """, group2 = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} @@ -175,17 +154,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" - +Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -198,7 +173,7 @@ """, group2 = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 H 0 {1,S} 4 Cs 0 {1,S} @@ -212,17 +187,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" - +Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -235,7 +206,7 @@ """, group2 = """ -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} 2 *3 H 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} @@ -249,21 +220,16 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 5600, + index = 560, label = "CO_birad;CsO_H", group1 = """ @@ -284,8 +250,6 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 calculations by Franklin, 2010""", longDesc = @@ -293,8 +257,263 @@ CBS-QB3 calculations by CFG, Jan 2010 Methyl group was hindered rotor. ester CO bond also a rotor. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 561, + label = "carbene;ethene", + group1 = +""" +1 *1 Cs 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} {5,S} {6,S} +3 *3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (663000000000.0, 'cm^3/(mol*s)'), + n = 0.0073, + alpha = 0, + E0 = (-1.045, 'kcal/mol'), + Tmin = (250, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino""", + longDesc = +u""" + +""", +) + +entry( + index = 562, + label = "carbene;Cd_pri", + group1 = +""" +1 *1 Cs 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (35000000000.0, 'cm^3/(mol*s)'), + n = 0.465, + alpha = 0, + E0 = (-1.742, 'kcal/mol'), + Tmin = (250, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino, [carbene,propadiene] as model reaction""", + longDesc = +u""" + +""", +) + +entry( + index = 563, + label = "carbene;acetylene", + group1 = +""" +1 *1 Cs 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *2 Ct 0 {2,S} {3,T} +2 *3 H 0 {1,S} +3 Ct 0 {1,T} {4,S} +4 H 0 {3,S} +""", + kinetics = ArrheniusEP( + A = (16500000.0, 'cm^3/(mol*s)'), + n = 1.475, + alpha = 0, + E0 = (-1.651, 'kcal/mol'), + Tmin = (250, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino""", + longDesc = +u""" + +""", +) + +entry( + index = 564, + label = "carbene;Ct_H", + group1 = +""" +1 *1 Cs 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *2 Ct 0 {2,S} +2 *3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (102000000.0, 'cm^3/(mol*s)'), + n = 1.249, + alpha = 0, + E0 = (-2.214, 'kcal/mol'), + Tmin = (250, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene, propyne] as model reaction""", + longDesc = +u""" + +""", +) + +entry( + index = 565, + label = "carbene;C_pri/Cd", + group1 = +""" +1 *1 Cs 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6620000000000.0, 'cm^3/(mol*s)'), + n = 0.324, + alpha = 0, + E0 = (-0.935, 'kcal/mol'), + Tmin = (250, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene,propene]""", + longDesc = +u""" + +""", +) + +entry( + index = 566, + label = "carbene;C_pri/Ct", + group1 = +""" +1 *1 Cs 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2470000000.0, 'cm^3/(mol*s)'), + n = 0.797, + alpha = 0, + E0 = (-1.174, 'kcal/mol'), + Tmin = (250, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene,2-butyne]""", + longDesc = +u""" + +""", +) + +entry( + index = 567, + label = "carbene;Cd/H/NonDeC", + group1 = +""" +1 *1 Cs 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10700000000000.0, 'cm^3/(mol*s)'), + n = -0.274, + alpha = 0, + E0 = (-0.686, 'kcal/mol'), + Tmin = (250, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene,propene]""", + longDesc = +u""" + +""", +) + +entry( + index = 568, + label = "carbene;Cd/H/OneDe", + group1 = +""" +1 *1 Cs 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18400000000.0, 'cm^3/(mol*s)'), + n = 0.498, + alpha = 0, + E0 = (-1.758, 'kcal/mol'), + Tmin = (250, 'K'), + Tmax = (200, 'K'), + ), + rank = 2, + shortDesc = u"""Polino [carbene,1,3-butadiene]""", + longDesc = +u""" + +""", ) diff --git a/input/kinetics/families/1,2_Insertion/training.py b/input/kinetics/families/1,2_Insertion/training.py index b4d36ff52f..1c073201bd 100644 --- a/input/kinetics/families/1,2_Insertion/training.py +++ b/input/kinetics/families/1,2_Insertion/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/1,2_shiftS/NIST.py b/input/kinetics/families/1,2_shiftS/NIST.py index 309629a606..d1e9d2b5a9 100644 --- a/input/kinetics/families/1,2_shiftS/NIST.py +++ b/input/kinetics/families/1,2_shiftS/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1,2_shiftS/depository.py b/input/kinetics/families/1,2_shiftS/depository.py index 0fc0b4b33a..df392cad90 100644 --- a/input/kinetics/families/1,2_shiftS/depository.py +++ b/input/kinetics/families/1,2_shiftS/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1,2_shiftS/groups.py b/input/kinetics/families/1,2_shiftS/groups.py index b7e50469c8..c53bacc2ea 100644 --- a/input/kinetics/families/1,2_shiftS/groups.py +++ b/input/kinetics/families/1,2_shiftS/groups.py @@ -28,15 +28,11 @@ 3 *3 R!H 1 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ], ) entry( @@ -47,16 +43,11 @@ 1 *3 R!H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64,16 +55,11 @@ label = "X-Ss", group = "OR{C-Ss}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84,16 +70,11 @@ 1 *3 C 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -105,16 +86,11 @@ 2 C 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -127,16 +103,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -149,16 +120,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -171,16 +137,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -193,16 +154,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -215,16 +171,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -237,16 +188,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -259,16 +205,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -281,16 +222,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -303,16 +239,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -325,16 +256,11 @@ 3 Cd 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -347,16 +273,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -369,16 +290,11 @@ 3 Cd 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -391,16 +307,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -413,16 +324,11 @@ 3 Cd 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -433,16 +339,11 @@ 1 *3 Ss 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -453,16 +354,11 @@ 1 *1 C 0 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -473,16 +369,11 @@ 1 *1 Cb 0 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -494,16 +385,11 @@ 2 C 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -516,16 +402,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -538,16 +419,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -560,16 +436,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -582,16 +453,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -604,16 +470,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -626,16 +487,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -648,16 +504,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -670,16 +521,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -693,16 +539,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -716,16 +557,11 @@ 4 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -738,16 +574,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -760,16 +591,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -782,16 +608,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -804,16 +625,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -826,16 +642,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -848,16 +659,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -870,16 +676,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -892,16 +693,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -915,16 +711,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -938,16 +729,11 @@ 4 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -961,16 +747,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -984,16 +765,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1007,16 +783,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1030,16 +801,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1053,16 +819,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1076,16 +837,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1099,16 +855,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1122,16 +873,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1145,16 +891,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1168,16 +909,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1191,16 +927,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1214,16 +945,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1237,16 +963,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1260,16 +981,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1283,16 +999,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1306,16 +1017,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1329,16 +1035,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1352,16 +1053,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1375,16 +1071,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1398,16 +1089,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1421,16 +1107,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1444,16 +1125,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1468,16 +1144,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1492,16 +1163,11 @@ 5 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1515,16 +1181,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1538,16 +1199,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1561,16 +1217,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1584,16 +1235,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1608,16 +1254,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1632,16 +1273,11 @@ 5 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1655,16 +1291,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1678,16 +1309,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1701,16 +1327,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1724,16 +1345,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1747,16 +1363,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1770,16 +1381,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1794,16 +1400,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1818,16 +1419,11 @@ 5 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1841,16 +1437,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1864,16 +1455,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1887,16 +1473,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1910,16 +1491,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1933,16 +1509,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1956,16 +1527,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1979,16 +1545,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2002,16 +1563,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2025,16 +1581,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2048,16 +1599,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2071,16 +1617,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2094,16 +1635,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2117,16 +1653,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2141,16 +1672,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2165,16 +1691,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2189,16 +1710,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2213,16 +1729,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2237,16 +1748,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2261,16 +1767,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2286,16 +1787,11 @@ 6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2311,16 +1807,11 @@ 6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2336,16 +1827,11 @@ 6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2359,16 +1845,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2382,16 +1863,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2405,16 +1881,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2428,16 +1899,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2451,16 +1917,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2474,16 +1935,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2497,16 +1953,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2521,16 +1972,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2545,16 +1991,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2569,16 +2010,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2593,16 +2029,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2617,16 +2048,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2641,16 +2067,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2666,16 +2087,11 @@ 6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2691,16 +2107,11 @@ 6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2716,16 +2127,11 @@ 6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2739,16 +2145,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2762,16 +2163,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2785,16 +2181,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/1,2_shiftS/rules.py b/input/kinetics/families/1,2_shiftS/rules.py index 605487244d..666c65b2db 100644 --- a/input/kinetics/families/1,2_shiftS/rules.py +++ b/input/kinetics/families/1,2_shiftS/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "XSYJ;YJ-Ss;X-Ss", @@ -30,16 +28,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/1,2_shiftS/training.py b/input/kinetics/families/1,2_shiftS/training.py index 260f9fa1c8..d611314763 100644 --- a/input/kinetics/families/1,2_shiftS/training.py +++ b/input/kinetics/families/1,2_shiftS/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/1,3_Insertion_CO2/NIST.py b/input/kinetics/families/1,3_Insertion_CO2/NIST.py index c7653cf67d..68ba5ff9d1 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/NIST.py +++ b/input/kinetics/families/1,3_Insertion_CO2/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "2005SAI/SHI5352-5357:5", @@ -65,10 +63,6 @@ The precise temperature range is not reported in the paper. The listed values are approximate and were derived from the Arrhenius plots given in Figure 4 of the paper. """, - history = [ - ("Fri Jul 13 08:14:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005SAI/SHI5352-5357:5"""), - ("Wed Jul 18 12:58:00 2012","Sean Troiano ","action","""Fixed pressure range according to http://pubs.acs.org/doi/abs/10.1021/jp045072h"""), - ], ) entry( @@ -128,10 +122,6 @@ The precise temperature range is not reported in the paper. The listed values are approximate and were derived from the Arrhenius plots given in Figure 4 of the paper. """, - history = [ - ("Fri Jul 13 08:14:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005SAI/SHI5352-5357:4"""), - ("Wed Jul 18 12:58:00 2012","Sean Troiano ","action","""Fixed pressure range according to http://pubs.acs.org/doi/abs/10.1021/jp045072h"""), - ], ) entry( @@ -185,9 +175,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:14:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BLA/DAV1923:1"""), - ], ) entry( @@ -242,9 +229,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 08:14:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BLA/HIN444-455:1"""), - ], ) entry( @@ -296,9 +280,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using RRKM . """, - history = [ - ("Fri Jul 13 08:14:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007CHA/CHE6789-6797:3"""), - ], ) entry( @@ -359,9 +340,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:14:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984MAC/DOO525:2"""), - ], ) entry( @@ -422,9 +400,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:14:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984MAC/DOO525:1"""), - ], ) entry( @@ -485,9 +460,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Fri Jul 13 08:14:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969BLA/JAC94-96:1"""), - ], ) entry( @@ -546,9 +518,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:14:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968BLA/JAC1153-1155:1"""), - ], ) entry( @@ -608,9 +577,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Fri Jul 13 08:14:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1949BAM/DEW2877-2882:1"""), - ], ) entry( @@ -665,9 +631,6 @@ u""" PrIMe Reaction: r00001645 """, - history = [ - ("Fri Jul 13 08:14:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995DUA/PAG5114-5119:1"""), - ], ) entry( @@ -733,9 +696,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:14:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966BLA/HOL577-579:1"""), - ], ) entry( @@ -801,9 +761,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 08:14:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BIG/CLA1:1"""), - ], ) entry( @@ -869,9 +826,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 08:14:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BIG/WEA745:1"""), - ], ) entry( @@ -938,9 +892,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:14:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964SMI/BLA1231-1234:1"""), - ], ) entry( @@ -1007,9 +958,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:14:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986CAO/BAC967:1"""), - ], ) entry( @@ -1082,9 +1030,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:14:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BIG/WEA592:2"""), - ], ) entry( @@ -1163,9 +1108,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 08:14:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982ALB/BIG15:2"""), - ], ) entry( @@ -1243,9 +1185,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:14:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BIG/MAY557-559:3"""), - ], ) entry( @@ -1329,9 +1268,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:14:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BIG/MAY557-559:4"""), - ], ) entry( @@ -1415,9 +1351,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 14:32:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BIG/MAY557-559:2"""), - ], ) entry( @@ -1503,9 +1436,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Tue Jul 24 14:39:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982ALB/BIG15:1"""), - ], ) entry( @@ -1585,9 +1515,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 08:14:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992COL/AMO2125-2127:1"""), - ], ) entry( @@ -1679,9 +1606,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:15:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BIG/MAY557-559:6"""), - ], ) entry( @@ -1772,9 +1696,6 @@ Uncertainties are precision only and are at the 90% confidence level. """, - history = [ - ("Fri Jul 20 17:40:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997CHU/MAR121-124:2"""), - ], ) entry( @@ -1870,8 +1791,5 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 15:01:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BIG/MAY557-559:5"""), - ], ) diff --git a/input/kinetics/families/1,3_Insertion_CO2/depository.py b/input/kinetics/families/1,3_Insertion_CO2/depository.py index e1bfa645a0..aa9a6fbb3f 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/depository.py +++ b/input/kinetics/families/1,3_Insertion_CO2/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1,3_Insertion_CO2/groups.py b/input/kinetics/families/1,3_Insertion_CO2/groups.py index 1c6fa9e539..2448a77fb0 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/groups.py +++ b/input/kinetics/families/1,3_Insertion_CO2/groups.py @@ -23,16 +23,11 @@ label = "CO2", group = "OR{CO2_Od, CO2_Cdd}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40,16 +35,11 @@ label = "RR'", group = "OR{R_H, R_R'}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62,16 +52,11 @@ 3 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84,16 +69,11 @@ 3 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -101,20 +81,15 @@ label = "R_H", group = """ -1 *3 {H,Cs,Cd,Cb,Sis,Sid} 0 {2,S} -2 *4 H 0 {1,S} +1 *3 {H,Cs,Cd,Cb,Sis,Sid,N} 0 {2,S} +2 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -126,16 +101,11 @@ 2 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -148,16 +118,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -171,16 +136,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -194,16 +154,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -217,16 +172,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -240,16 +190,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -263,16 +208,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -286,16 +226,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -310,16 +245,11 @@ 5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -334,16 +264,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -358,16 +283,11 @@ 5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -382,16 +302,11 @@ 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -406,16 +321,11 @@ 5 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -430,16 +340,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -454,16 +359,11 @@ 5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -478,16 +378,11 @@ 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -502,16 +397,11 @@ 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -526,16 +416,11 @@ 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -550,16 +435,11 @@ 5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -574,16 +454,11 @@ 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -598,16 +473,11 @@ 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -622,16 +492,11 @@ 5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -646,16 +511,11 @@ 5 {Cd,Ct,CO,Cb} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -670,16 +530,11 @@ 5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -694,16 +549,11 @@ 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -718,16 +568,11 @@ 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -742,16 +587,11 @@ 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -766,16 +606,11 @@ 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -790,16 +625,11 @@ 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -814,16 +644,11 @@ 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -838,16 +663,11 @@ 5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -862,16 +682,11 @@ 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -886,16 +701,11 @@ 5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -910,16 +720,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -927,23 +732,18 @@ label = "R_R'", group = """ -1 *3 {Cs,Sis} 0 {2,S} {3,S} {4,S} {5,S} -2 *4 {Cs,Cd,Cb,Sis,Sid} 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *3 {Cs,Sis,N} 0 {2,S} {3,S} {4,S} {5,S} +2 *4 {Cs,Cd,Cb,Sis,Sid,N} 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -958,16 +758,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -985,16 +780,11 @@ 8 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1012,16 +802,11 @@ 8 C 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1039,16 +824,11 @@ 8 C 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1066,16 +846,11 @@ 8 C 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1090,16 +865,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1116,16 +886,11 @@ 7 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1142,16 +907,11 @@ 7 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1166,16 +926,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/1,3_Insertion_CO2/rules.py b/input/kinetics/families/1,3_Insertion_CO2/rules.py index 30b01f0e14..88a91da309 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/rules.py +++ b/input/kinetics/families/1,3_Insertion_CO2/rules.py @@ -11,8 +11,6 @@ around. However, there are only rates for one of these ways. The other is presumably matching the top level node. """ -recommended = True - entry( index = 571, label = "CO2;RR'", @@ -26,17 +24,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61,17 +54,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99,17 +87,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -137,17 +120,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -175,16 +153,47 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 576, + label = "CO2_Od;C_methyl_C_pri", + group1 = +""" +1 *2 Cdd 0 {2,D} {3,D} +2 *1 Od 0 {1,D} +3 Od 0 {1,D} +""", + group2 = +""" +1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 C 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (73, 'cm^3/(mol*s)'), + n = 3.13, + alpha = 0, + E0 = (118, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte calculation for methylpropanate using BMK/CBSB7""", + longDesc = +u""" + +""", ) diff --git a/input/kinetics/families/1,3_Insertion_CO2/training.py b/input/kinetics/families/1,3_Insertion_CO2/training.py index 2bc0e4c110..37278d76c7 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/training.py +++ b/input/kinetics/families/1,3_Insertion_CO2/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/1,3_Insertion_ROR/NIST.py b/input/kinetics/families/1,3_Insertion_ROR/NIST.py index 415a4e1714..7257b1c977 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/NIST.py +++ b/input/kinetics/families/1,3_Insertion_ROR/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "2004LI/KAZ7671-7680:4", @@ -69,10 +67,6 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Fri Jul 13 08:15:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:4"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( @@ -136,10 +130,6 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Fri Jul 13 08:15:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:6"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( @@ -203,10 +193,6 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Fri Jul 13 08:15:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:7"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( @@ -270,10 +256,6 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Fri Jul 13 08:15:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:5"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( @@ -337,10 +319,6 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Fri Jul 13 08:15:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:1"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( @@ -404,10 +382,6 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Fri Jul 13 08:15:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:2"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( @@ -471,10 +445,6 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Fri Jul 13 08:15:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:3"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( @@ -536,9 +506,6 @@ Some analytical formats for intermediate pressures are also given in the paper but are too complex to reproduce here. """, - history = [ - ("Fri Jul 13 08:15:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004TSA456-465:1"""), - ], ) entry( @@ -596,9 +563,6 @@ PrIMe Reaction: r00001601 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001601/rk00000001.xml """, - history = [ - ("Fri Jul 13 08:15:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999MAR183-220:3"""), - ], ) entry( @@ -665,9 +629,6 @@ Note that initial CH2=CH2(OH) product from HF elimination channel quickly isomerizes to CH3-CHO. """, - history = [ - ("Fri Jul 13 08:15:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAJ/RED9782-9793:7"""), - ], ) entry( @@ -727,9 +688,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:15:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984MAC/DOO525:4"""), - ], ) entry( @@ -790,9 +748,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:15:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984MAC/DOO525:3"""), - ], ) entry( @@ -853,9 +808,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Fri Jul 13 08:15:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969BLA/JAC94-96:2"""), - ], ) entry( @@ -915,9 +867,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Fri Jul 13 08:15:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1949BAM/DEW2877-2882:2"""), - ], ) entry( @@ -972,9 +921,6 @@ u""" PrIMe Reaction: r00001646 """, - history = [ - ("Fri Jul 13 08:15:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995DUA/PAG5114-5119:2"""), - ], ) entry( @@ -1044,9 +990,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:15:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975TRE2405:2"""), - ], ) entry( @@ -1117,9 +1060,6 @@ Calculated structures, energetics, and molecular properties of reactant, products, and transition states are provided. """, - history = [ - ("Fri Jul 13 08:15:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002BUI/ZHU11188-11195:6"""), - ], ) entry( @@ -1190,9 +1130,6 @@ Calculated structures, energetics, and molecular properties of reactant, products, and transition states are provided. """, - history = [ - ("Fri Jul 13 08:15:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002BUI/ZHU11188-11195:7"""), - ], ) entry( @@ -1261,9 +1198,6 @@ Calculated structures, energetics, and molecular properties of reactant, products, and transition states are provided. """, - history = [ - ("Fri Jul 13 08:15:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002BUI/ZHU11188-11195:8"""), - ], ) entry( @@ -1337,9 +1271,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:15:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978FOU/MAR132:1"""), - ], ) entry( @@ -1413,9 +1344,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:15:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975SER/HUH120-123:1"""), - ], ) entry( @@ -1490,9 +1418,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 08:15:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964LAI/MCK517-526:1"""), - ], ) entry( @@ -1566,9 +1491,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979NEW/ONE1167:1"""), - ], ) entry( @@ -1642,9 +1564,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974LEW/KEI4398:1"""), - ], ) entry( @@ -1715,9 +1634,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971GON/LEW103-123:3"""), - ], ) entry( @@ -1792,9 +1708,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971DOR/MCG2526:2"""), - ], ) entry( @@ -1868,9 +1781,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964TSA1498-1505:1"""), - ], ) entry( @@ -1947,9 +1857,6 @@ Analytical technique: Pressure measurement Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Fri Jul 13 08:16:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959BAR947-951:1"""), - ], ) entry( @@ -2020,9 +1927,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973TRE1737:1"""), - ], ) entry( @@ -2096,9 +2000,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 08:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ROT/CHU909-915:4"""), - ], ) entry( @@ -2178,9 +2079,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987BRO/BAR19:1"""), - ], ) entry( @@ -2260,9 +2158,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980BRO/BAR321:1"""), - ], ) entry( @@ -2339,9 +2234,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 08:16:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974CHO/GOL631:1"""), - ], ) entry( @@ -2420,9 +2312,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968DAL/WEN2711-2716:1"""), - ], ) entry( @@ -2509,9 +2398,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966DAL/STI239-250:1"""), - ], ) entry( @@ -2595,9 +2481,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997HER/MAN5494-5499:5"""), - ], ) entry( @@ -2684,9 +2567,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976TSA173:9"""), - ], ) entry( @@ -2773,9 +2653,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976TSA173:10"""), - ], ) entry( @@ -2862,9 +2739,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 13 08:16:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008YAS/KUR192-197:1"""), - ], ) entry( @@ -2951,9 +2825,6 @@ Analytical technique: Pressure measurement Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Fri Jul 13 08:16:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968DAL/WEN1535:1"""), - ], ) entry( @@ -3041,9 +2912,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 15:16:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976TSA173:5"""), - ], ) entry( @@ -3137,9 +3005,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Fri Jul 13 08:16:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970DAL/ZIO541:1"""), - ], ) entry( @@ -3233,9 +3098,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Fri Jul 13 08:16:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970DAL/ZIO541:2"""), - ], ) entry( @@ -3317,9 +3179,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:16:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996CHU/ROT787-794:5"""), - ], ) entry( @@ -3404,8 +3263,5 @@ Reactor surface seasoned with allyl bromide.No effect of change in surface to volume by factor of 6. """, - history = [ - ("Fri Jul 13 08:15:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999CHU/ROT401-407:3"""), - ], ) diff --git a/input/kinetics/families/1,3_Insertion_ROR/depository.py b/input/kinetics/families/1,3_Insertion_ROR/depository.py index 9c7b9e5bad..bd66b6f1dd 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/depository.py +++ b/input/kinetics/families/1,3_Insertion_ROR/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1,3_Insertion_ROR/groups.py b/input/kinetics/families/1,3_Insertion_ROR/groups.py index 7cfcb7148b..a47f212027 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/groups.py +++ b/input/kinetics/families/1,3_Insertion_ROR/groups.py @@ -21,18 +21,13 @@ entry( index = 1, label = "doublebond", - group = "OR{Cd_Cdd, Cdd_Cd, Cd_Cd, Sd_Cd}", + group = "OR{Cd_Cdd, Cdd_Cd, Cd_Cd, Sd_Cd, N3d_N3d, N3d_Cd}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40,16 +35,11 @@ label = "R_OR", group = "OR{H_OR, R_OH}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62,16 +52,11 @@ 3 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86,16 +71,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -110,16 +90,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -134,16 +109,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -158,16 +128,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -182,16 +147,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -206,16 +166,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -228,16 +183,11 @@ 3 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -252,16 +202,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -276,16 +221,11 @@ 5 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -300,16 +240,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -324,16 +259,11 @@ 5 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -348,16 +278,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -372,16 +297,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -397,16 +317,11 @@ 6 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -422,16 +337,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -447,16 +357,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -472,16 +377,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -497,16 +397,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -522,16 +417,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -547,16 +437,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -572,16 +457,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -597,16 +477,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -622,16 +497,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -647,16 +517,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -672,16 +537,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -697,16 +557,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -722,16 +577,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -747,16 +597,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -772,16 +617,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -797,16 +637,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -822,16 +657,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -847,16 +677,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -872,16 +697,11 @@ 6 Cd 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -898,16 +718,11 @@ 7 C 0 {4,S} {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -923,16 +738,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -948,16 +758,11 @@ 6 S 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -974,16 +779,11 @@ 7 C 0 {4,D} {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -999,16 +799,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1024,16 +819,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1049,16 +839,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1074,16 +859,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1099,16 +879,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1124,16 +899,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1149,16 +919,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1174,16 +939,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1199,16 +959,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1224,16 +979,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1249,16 +999,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1274,16 +1019,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1299,16 +1039,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1324,16 +1059,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1349,16 +1079,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1374,16 +1099,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1399,16 +1119,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1424,16 +1139,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1449,16 +1159,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1474,16 +1179,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1499,16 +1199,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1524,16 +1219,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1549,16 +1239,11 @@ 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1574,16 +1259,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1599,16 +1279,11 @@ 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1616,16 +1291,11 @@ label = "Sd_Cd", group = "OR{Sd_Cds, Sd_Cdd}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1638,16 +1308,11 @@ 3 R 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1661,16 +1326,11 @@ 4 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1684,16 +1344,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1707,16 +1362,11 @@ 4 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1730,16 +1380,11 @@ 4 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1753,16 +1398,11 @@ 4 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1776,16 +1416,11 @@ 4 Cb 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1799,16 +1434,11 @@ 4 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1822,16 +1452,11 @@ 4 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1845,16 +1470,11 @@ 4 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1868,16 +1488,11 @@ 4 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1885,21 +1500,16 @@ label = "H_OR", group = """ -1 *3 H 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 {H,Cs,Cd,Sis,Sid} 0 {2,S} +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 {H,Cs,Cd,Sis,Sid,N} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1912,16 +1522,11 @@ 3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1934,16 +1539,11 @@ 3 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1959,16 +1559,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1984,16 +1579,11 @@ 6 C 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2009,16 +1599,11 @@ 6 C 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2034,16 +1619,11 @@ 6 C 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2056,16 +1636,11 @@ 3 Cd 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2080,16 +1655,11 @@ 5 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2104,16 +1674,11 @@ 5 C 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2121,21 +1686,16 @@ label = "R_OH", group = """ -1 *3 {Cs,Cd,Sis,Sid} 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 H 0 {2,S} +1 *3 {Cs,Cd,Sis,Sid,N} 0 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2150,16 +1710,11 @@ 5 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2174,16 +1729,11 @@ 5 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2198,16 +1748,11 @@ 5 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2223,16 +1768,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2248,16 +1788,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2273,16 +1808,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2298,16 +1828,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2323,16 +1848,45 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 97, + label = "N3d_N3d", + group = +""" +1 *1 N3d 0 {2,D} +2 *2 N3d 0 {1,D} {3,D} +3 Od 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 98, + label = "N3d_Cd", + group = +""" +1 *1 N3d 0 {2,D} +2 *2 Cd 0 {1,D} {3,D} +3 Od 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", ) tree( @@ -2413,6 +1967,8 @@ L5: Sd_Cd/Nd2 L5: Sd_Cd/Nd/De L5: Sd_Cd/De2 + L2: N3d_N3d + L2: N3d_Cd L1: R_OR L2: H_OR L3: H_OH diff --git a/input/kinetics/families/1,3_Insertion_ROR/rules.py b/input/kinetics/families/1,3_Insertion_ROR/rules.py index 3c63ba1fde..2c12e67845 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/rules.py +++ b/input/kinetics/families/1,3_Insertion_ROR/rules.py @@ -8,8 +8,6 @@ transition states are treated as free rotations as they are relatively loose TSs. """ -recommended = True - entry( index = 560, label = "doublebond;R_OR", @@ -23,17 +21,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65,17 +58,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -107,17 +95,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -149,17 +132,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -187,17 +165,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -225,17 +198,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -263,17 +231,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -302,17 +265,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -341,17 +299,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -380,17 +333,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -419,17 +367,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -456,17 +399,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CBS-QB3 calculations by CAC""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -493,17 +431,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CBS-QB3 calculations by CAC, F12 energy""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -533,17 +466,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CBS-QB3 calc w/ 1dhr, by CAC""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -573,17 +501,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CBS-QB3 calc w/ 1dhr, by CAC""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -610,17 +533,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CBS-QB3 calc w/ 1dhr, CAC""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -647,16 +565,147 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 707, + label = "Cd/H/Nd_Cd/H2;H_OH", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 *2 C 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 H 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (61040000.0, 'cm^3/(mol*s)'), + n = 1.287, + alpha = 0, + E0 = (60.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 708, + label = "Cd/Nd2_Cd/H2;H_OH", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 *2 C 0 {1,D} {5,S} {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 H 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (51810000.0, 'cm^3/(mol*s)'), + n = 1.302, + alpha = 0, + E0 = (62.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 709, + label = "Cd/H2_Cd/Nd2;H_OH", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 *2 C 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} +""", + group2 = +""" +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 H 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (301300, 'cm^3/(mol*s)'), + n = 1.82, + alpha = 0, + E0 = (51.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 710, + label = "Cd/H/De_Cd/H2;H_OH", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 *2 C 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 H 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (61040000.0, 'cm^3/(mol*s)'), + n = 1.287, + alpha = 0, + E0 = (60.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 4, + shortDesc = u"""Same as rule 707""", + longDesc = +u""" + +""", ) diff --git a/input/kinetics/families/1,3_Insertion_ROR/training.py b/input/kinetics/families/1,3_Insertion_ROR/training.py index 1d2e857be8..db556f2993 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/training.py +++ b/input/kinetics/families/1,3_Insertion_ROR/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/1,3_Insertion_RSR/NIST.py b/input/kinetics/families/1,3_Insertion_RSR/NIST.py index 6ec77e6eb5..edf2e9a32f 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/NIST.py +++ b/input/kinetics/families/1,3_Insertion_RSR/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1,3_Insertion_RSR/depository.py b/input/kinetics/families/1,3_Insertion_RSR/depository.py index b7e60ff0c4..ffbd5ec08b 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/depository.py +++ b/input/kinetics/families/1,3_Insertion_RSR/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/1,3_Insertion_RSR/groups.py b/input/kinetics/families/1,3_Insertion_RSR/groups.py index fe9084f8eb..84586b06c5 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/groups.py +++ b/input/kinetics/families/1,3_Insertion_RSR/groups.py @@ -23,16 +23,11 @@ label = "doublebond", group = "OR{Cd_Cdd, Cdd_Cd, Cd_Cd, Od_Cd, Sd_Cd}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40,16 +35,11 @@ label = "R_SR", group = "OR{H_SR, R_SH}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62,16 +52,11 @@ 3 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86,16 +71,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -110,16 +90,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -134,16 +109,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -158,16 +128,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -182,16 +147,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -206,16 +166,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -228,16 +183,11 @@ 3 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -252,16 +202,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -276,16 +221,11 @@ 5 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -300,16 +240,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -324,16 +259,11 @@ 5 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -348,16 +278,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -372,16 +297,11 @@ 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -397,16 +317,11 @@ 6 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -422,16 +337,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -447,16 +357,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -464,24 +369,19 @@ label = "Cd/H2_Cd/H/Nd", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -489,24 +389,19 @@ label = "Cd/H2_Cd/H/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -522,16 +417,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -539,24 +429,19 @@ label = "Cd/H/Nd_Cd/H2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 H 0 {2,S} 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -564,24 +449,19 @@ label = "Cd/H/De_Cd/H2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 H 0 {2,S} 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -597,16 +477,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -614,24 +489,19 @@ label = "Cd/H2_Cd/Nd2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -639,24 +509,19 @@ label = "Cd/H2_Cd/Cs2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 Cs 0 {2,S} 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -664,24 +529,19 @@ label = "Cd/H2_Cd/Nd/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -689,24 +549,19 @@ label = "Cd/H2_Cd/De2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -722,16 +577,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -739,24 +589,19 @@ label = "Cd/Nd2_Cd/H2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 H 0 {2,S} 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -764,24 +609,19 @@ label = "Cd/NdDe_Cd/H2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 H 0 {2,S} 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -789,24 +629,19 @@ label = "Cd/De2_Cd/H2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cd,Ct,Cb,CO,CS} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 H 0 {2,S} 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -822,16 +657,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -839,24 +669,19 @@ label = "Cd/H/Nd_Cd/H/Nd", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 H 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -864,24 +689,19 @@ label = "Cd/H/Nd_Cd/H/Os", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 H 0 {2,S} 6 O 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -889,24 +709,19 @@ label = "Cd/H/Nd_Cd/H/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 H 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -914,24 +729,19 @@ label = "Cd/H/De_Cd/H/Nd", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 H 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -939,24 +749,19 @@ label = "Cd/H/De_Cd/H/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 H 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -972,16 +777,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -989,24 +789,19 @@ label = "Cd/H/Nd_Cd/Nd2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1014,24 +809,19 @@ label = "Cd/H/Nd_Cd/Nd/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1039,24 +829,19 @@ label = "Cd/H/Nd_Cd/De2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1064,24 +849,19 @@ label = "Cd/H/De_Cd/Nd2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1089,24 +869,19 @@ label = "Cd/H/De_Cd/Nd/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1114,24 +889,19 @@ label = "Cd/H/De_Cd/De2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1147,16 +917,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1164,24 +929,19 @@ label = "Cd/Nd2_Cd/H/Nd", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 H 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1189,24 +949,19 @@ label = "Cd/Nd2_Cd/H/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 H 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1214,24 +969,19 @@ label = "Cd/De2_Cd/H/Nd", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cd,Ct,Cb,CO,CS} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 H 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1239,24 +989,19 @@ label = "Cd/De2_Cd/H/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cd,Ct,Cb,CO,CS} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 H 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1264,24 +1009,19 @@ label = "Cd/Nd/De_Cd/H/Nd", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 H 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1289,24 +1029,19 @@ label = "Cd/Nd/De_Cd/H/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 H 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1322,16 +1057,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1339,24 +1069,19 @@ label = "Cd/Nd2_Cd/Nd2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1364,24 +1089,19 @@ label = "Cd/Nd2_Cd/Nd/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1389,24 +1109,19 @@ label = "Cd/Nd2_Cd/De2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1414,24 +1129,19 @@ label = "Cd/Nd/De_Cd/Nd2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1439,24 +1149,19 @@ label = "Cd/Nd/De_Cd/Nd/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1464,24 +1169,19 @@ label = "Cd/Nd/De_Cd/De2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cs,O,S} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1489,24 +1189,19 @@ label = "Cd/De2_Cd/Nd2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cd,Ct,Cb,CO,CS} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1514,24 +1209,19 @@ label = "Cd/De2_Cd/Nd/De", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cd,Ct,Cb,CO,CS} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 {Cs,O,S} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1539,24 +1229,19 @@ label = "Cd/De2_Cd/De2", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 {Cd,Ct,Cb,CO,CS} 0 {1,S} 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} 5 {Cd,Ct,Cb,CO,CS} 0 {2,S} 6 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1564,16 +1249,11 @@ label = "Od_Cd", group = "OR{Od_Cds, Od_Cdd}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1586,16 +1266,11 @@ 3 R 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1609,16 +1284,11 @@ 4 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1632,16 +1302,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1655,16 +1320,11 @@ 4 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1678,16 +1338,11 @@ 4 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1701,16 +1356,11 @@ 4 O 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1724,16 +1374,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1747,16 +1392,11 @@ 4 Cb 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1770,16 +1410,11 @@ 4 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1793,16 +1428,11 @@ 4 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1816,16 +1446,11 @@ 4 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1839,16 +1464,11 @@ 4 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1856,16 +1476,11 @@ label = "Sd_Cd", group = "OR{Sd_Cds, Sd_Cdd}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1878,16 +1493,11 @@ 3 R 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1901,16 +1511,11 @@ 4 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1924,16 +1529,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1947,16 +1547,11 @@ 4 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1970,16 +1565,11 @@ 4 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1993,16 +1583,11 @@ 4 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2016,16 +1601,11 @@ 4 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2039,16 +1619,11 @@ 4 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2062,16 +1637,11 @@ 4 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2085,16 +1655,11 @@ 4 {Cd,Ct,Cb,CO,CS} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2107,16 +1672,11 @@ 3 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2129,16 +1689,11 @@ 3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2151,16 +1706,11 @@ 3 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2176,16 +1726,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2201,16 +1746,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2226,16 +1766,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2251,16 +1786,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2273,16 +1803,11 @@ 3 Cd 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2295,16 +1820,11 @@ 3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2317,16 +1837,11 @@ 3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2339,16 +1854,11 @@ 3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/1,3_Insertion_RSR/rules.py b/input/kinetics/families/1,3_Insertion_RSR/rules.py index 79c5073a2d..b43e0dbd68 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/rules.py +++ b/input/kinetics/families/1,3_Insertion_RSR/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 100, label = "doublebond;R_SR", @@ -21,17 +19,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58,17 +51,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""CBS-QB3 calculations from CAC""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95,17 +83,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""CBS-QB3 calculations from CAC, energy from F12""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -134,17 +117,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""CBS-QB3 by CAC""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -152,8 +130,8 @@ label = "Cd/H2_Cd/H/Nd;H_SH", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} @@ -173,17 +151,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""CBS-QB3 by CAC""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -191,8 +164,8 @@ label = "Cd/H/Nd_Cd/H2;H_SH", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 H 0 {2,S} @@ -212,17 +185,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CBS-QB3 by CAC""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -230,8 +198,8 @@ label = "Cd/H/Nd_Cd/H2;H_SCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 H 0 {2,S} @@ -251,17 +219,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""CBS-QB3 by CAC""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -288,17 +251,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""CBS-QB3 by CAC""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -327,17 +285,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 by AGV""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -345,8 +298,8 @@ label = "Cd/H2_Cd/H/Nd;H_SH", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} @@ -366,17 +319,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 by AGV""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -384,8 +332,8 @@ label = "Cd/H2_Cd/Cs2;H_SH", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 Cs 0 {2,S} @@ -405,17 +353,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 by AGV""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -447,17 +390,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 by AGV""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -465,8 +403,8 @@ label = "Cd/H2_Cd/H/Nd;H_SCs(HHH)", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} @@ -489,17 +427,49 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 by AGV""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 113, + label = "Cd/H2_Cd/Cs2;H_SCs(HHH)", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} +""", + kinetics = ArrheniusEP( + A = (34, 'cm^3/(mol*s)'), + n = 3.07, + alpha = 0, + E0 = (39.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 by AGV""", + longDesc = +u""" + +""", ) entry( @@ -507,8 +477,8 @@ label = "Cd/H2_Cd/Cs2;H_SCs(CsCsCs)", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 Cs 0 {2,S} @@ -531,17 +501,49 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 by AGV""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 114, + label = "Cd/unsub_Cd/unsub;H_SCs(CsHH)", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} +""", + kinetics = ArrheniusEP( + A = (0.261, 'cm^3/(mol*s)'), + n = 3.67, + alpha = 0, + E0 = (41.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CBS-QB3 by AGV""", + longDesc = +u""" + +""", ) entry( @@ -568,17 +570,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""CBS-QB3 by CAC HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -586,8 +583,8 @@ label = "Cd/H/Nd_Cd/H/Os;H_SH", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 H 0 {2,S} @@ -607,16 +604,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CBS-QB3 by CAC, 1dhr""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/1,3_Insertion_RSR/training.py b/input/kinetics/families/1,3_Insertion_RSR/training.py index 37fb70366c..ab911f59ca 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/training.py +++ b/input/kinetics/families/1,3_Insertion_RSR/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/depository.py b/input/kinetics/families/1,4_Cyclic_birad_scission/depository.py new file mode 100644 index 0000000000..895e1474c9 --- /dev/null +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/depository.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,4_Cyclic_birad_scission/depository" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py b/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py new file mode 100644 index 0000000000..787763029d --- /dev/null +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py @@ -0,0 +1,102 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,4_Cyclic_birad_scission/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["RJJ"], products=["diene"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*2', 'S', '*3'], + ['LOSE_RADICAL', '*1', '1'], + ['LOSE_RADICAL', '*4', '1'], + ['CHANGE_BOND', '*1', '1', '*2'], + ['CHANGE_BOND', '*3', '1', '*4'], +]) + +entry( + index = 1, + label = "RJJ", + group = "OR{R5JJ, R6JJ, R7JJ}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "R5JJ", + group = +""" +1 *1 R 1 {2,{S,D}} {5,S} +2 *2 R 0 {1,{S,D}} {3,S} +3 *3 R 0 {2,S} {4,{S,D}} +4 *4 R 1 {3,{S,D}} {5,S} +5 R 0 {1,S} {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "R6JJ", + group = +""" +1 *1 R 1 {2,{S,D}} {5,S} +2 *2 R 0 {1,{S,D}} {3,S} +3 *3 R 0 {2,S} {4,{S,D}} +4 *4 R 1 {3,{S,D}} {6,S} +5 R 0 {1,S} {6,S} +6 R 0 {4,S} {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "R7JJ", + group = +""" +1 *1 R 1 {2,{S,D}} {5,S} +2 *2 R 0 {1,{S,D}} {3,S} +3 *3 R 0 {2,S} {4,{S,D}} +4 *4 R 1 {3,{S,D}} {7,S} +5 R 0 {1,S} {6,S} +6 R 0 {5,S} {7,S} +7 R 0 {4,S} {6,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +tree( +""" +L1: RJJ + L2: R5JJ + L2: R6JJ + L2: R7JJ +""" +) + diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/rules.py b/input/kinetics/families/1,4_Cyclic_birad_scission/rules.py new file mode 100644 index 0000000000..8b6cfe6944 --- /dev/null +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/rules.py @@ -0,0 +1,28 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,4_Cyclic_birad_scission/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 1, + label = "RJJ", + group1 = "OR{R5JJ, R6JJ, R7JJ}", + kinetics = ArrheniusEP( + A = (10000000000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""AG Vandeputte estimate (should be fast)""", + longDesc = +u""" + +""", +) + diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/training.py b/input/kinetics/families/1,4_Cyclic_birad_scission/training.py new file mode 100644 index 0000000000..b33537e32d --- /dev/null +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/training.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,4_Cyclic_birad_scission/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" diff --git a/input/kinetics/families/1,4_Linear_birad_scission/depository.py b/input/kinetics/families/1,4_Linear_birad_scission/depository.py new file mode 100644 index 0000000000..aee73e01c2 --- /dev/null +++ b/input/kinetics/families/1,4_Linear_birad_scission/depository.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,4_Linear_birad_scission/depository" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/1,4_Linear_birad_scission/groups.py b/input/kinetics/families/1,4_Linear_birad_scission/groups.py new file mode 100644 index 0000000000..e55822bd2e --- /dev/null +++ b/input/kinetics/families/1,4_Linear_birad_scission/groups.py @@ -0,0 +1,45 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,4_Linear_birad_scission/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["RJJ"], products=["ene1", "ene2"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['LOSE_RADICAL', '*1', '1'], + ['LOSE_RADICAL', '*4', '1'], + ['CHANGE_BOND', '*1', '1', '*2'], + ['CHANGE_BOND', '*3', '1', '*4'], + ['BREAK_BOND', '*2', 'S', '*3'], +]) + +entry( + index = 1, + label = "RJJ", + group = +""" +1 *1 R 1 {2,{S,D}} +2 *2 R 0 {1,{S,D}} {3,S} +3 *3 R 0 {2,S} {4,{S,D}} +4 *4 R 1 {3,{S,D}} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +tree( +""" +L1: RJJ +""" +) + diff --git a/input/kinetics/families/1,4_Linear_birad_scission/rules.py b/input/kinetics/families/1,4_Linear_birad_scission/rules.py new file mode 100644 index 0000000000..e798c4f9ec --- /dev/null +++ b/input/kinetics/families/1,4_Linear_birad_scission/rules.py @@ -0,0 +1,34 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,4_Linear_birad_scission/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 1, + label = "RJJ", + group1 = +""" +1 *1 R 1 {2,{S,D}} +2 *2 R 0 {1,{S,D}} {3,S} +3 *3 R 0 {2,S} {4,{S,D}} +4 *4 R 1 {3,{S,D}} +""", + kinetics = ArrheniusEP( + A = (5000000000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""AG Vandeputte estimate (should be fast)""", + longDesc = +u""" + +""", +) + diff --git a/input/kinetics/families/1,4_Linear_birad_scission/training.py b/input/kinetics/families/1,4_Linear_birad_scission/training.py new file mode 100644 index 0000000000..4ec7fb917a --- /dev/null +++ b/input/kinetics/families/1,4_Linear_birad_scission/training.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,4_Linear_birad_scission/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" diff --git a/input/kinetics/families/2+2_cycloaddition_CCO/NIST.py b/input/kinetics/families/2+2_cycloaddition_CCO/NIST.py index 2acffd40b2..305ed345b4 100644 --- a/input/kinetics/families/2+2_cycloaddition_CCO/NIST.py +++ b/input/kinetics/families/2+2_cycloaddition_CCO/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "1972BLA/DAV491:1", @@ -70,9 +68,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 13 08:21:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972BLA/DAV491:1"""), - ], ) entry( @@ -158,8 +153,5 @@ Excitation technique: Thermal Analytical technique: Fourier transform (FTIR) """, - history = [ - ("Fri Jul 13 08:21:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986VAL/BAI16:2"""), - ], ) diff --git a/input/kinetics/families/2+2_cycloaddition_CCO/depository.py b/input/kinetics/families/2+2_cycloaddition_CCO/depository.py index e0df577790..a81f5c8974 100644 --- a/input/kinetics/families/2+2_cycloaddition_CCO/depository.py +++ b/input/kinetics/families/2+2_cycloaddition_CCO/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/2+2_cycloaddition_CCO/groups.py b/input/kinetics/families/2+2_cycloaddition_CCO/groups.py index d0a6069b19..1484977fbc 100644 --- a/input/kinetics/families/2+2_cycloaddition_CCO/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_CCO/groups.py @@ -28,16 +28,11 @@ 3 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45,16 +40,11 @@ label = "doublebond", group = "OR{mb_CCO, mb_COC}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69,16 +59,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93,16 +78,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -117,16 +97,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -141,16 +116,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -165,16 +135,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -189,16 +154,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -211,16 +171,11 @@ 3 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -235,16 +190,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -259,16 +209,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -283,16 +228,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -307,16 +247,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -331,16 +266,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -355,16 +285,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -377,16 +302,11 @@ 3 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -401,16 +321,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -425,16 +340,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -449,16 +359,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -473,16 +378,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -497,16 +397,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -521,16 +416,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/2+2_cycloaddition_CCO/rules.py b/input/kinetics/families/2+2_cycloaddition_CCO/rules.py index d141522148..c45975c47f 100644 --- a/input/kinetics/families/2+2_cycloaddition_CCO/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_CCO/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 588, label = "CCO;doublebond", @@ -26,16 +24,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Quick et al. [107]""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/2+2_cycloaddition_CCO/training.py b/input/kinetics/families/2+2_cycloaddition_CCO/training.py index 1b195d394b..58d9797dce 100644 --- a/input/kinetics/families/2+2_cycloaddition_CCO/training.py +++ b/input/kinetics/families/2+2_cycloaddition_CCO/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/2+2_cycloaddition_CO/NIST.py b/input/kinetics/families/2+2_cycloaddition_CO/NIST.py index 72e6cf883d..436f8b7aac 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/NIST.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/2+2_cycloaddition_CO/depository.py b/input/kinetics/families/2+2_cycloaddition_CO/depository.py index ec16534b21..ced51fb9c7 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/depository.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/2+2_cycloaddition_CO/groups.py b/input/kinetics/families/2+2_cycloaddition_CO/groups.py index 4d6ee6e182..54da230532 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/groups.py @@ -27,16 +27,11 @@ 2 *2 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44,16 +39,11 @@ label = "doublebond", group = "OR{mb_CO, mb_OC, mb_CCO, mb_COC}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67,16 +57,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90,16 +75,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -113,16 +93,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -136,16 +111,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -159,16 +129,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -182,16 +147,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -207,16 +167,11 @@ 6 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -228,16 +183,11 @@ 2 *4 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -251,16 +201,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -274,16 +219,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -297,16 +237,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -320,16 +255,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -343,16 +273,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -366,16 +291,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -387,16 +307,11 @@ 2 *4 CO 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -410,16 +325,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -433,16 +343,11 @@ 4 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -456,16 +361,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -479,16 +379,11 @@ 4 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -502,16 +397,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -525,16 +415,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -547,16 +432,11 @@ 3 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -571,16 +451,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -595,16 +470,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -619,16 +489,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -643,16 +508,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -667,16 +527,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -691,16 +546,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -713,16 +563,11 @@ 3 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -737,16 +582,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -761,16 +601,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -785,16 +620,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -809,16 +639,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -833,16 +658,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -857,16 +677,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/2+2_cycloaddition_CO/rules.py b/input/kinetics/families/2+2_cycloaddition_CO/rules.py index 70a251c24f..f7f4dee937 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/rules.py @@ -10,8 +10,6 @@ .. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') """ -recommended = True - entry( index = 587, label = "CO;doublebond", @@ -29,17 +27,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69,8 +62,6 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections""", longDesc = @@ -99,8 +90,5 @@ The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: k(T) = 2.319e-01 * (T/1K)^3.416 * exp(-77.107 kcal/mol / RT) cm3/mol/s. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/2+2_cycloaddition_CO/training.py b/input/kinetics/families/2+2_cycloaddition_CO/training.py index 2e8d2d5b2f..67865c6ad5 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/training.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/NIST.py b/input/kinetics/families/2+2_cycloaddition_Cd/NIST.py index b0c1a12292..01f581745c 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/NIST.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "1972BEA/GOL2943:2", @@ -71,9 +69,6 @@ PrIMe Reaction: r00006456 Bath gas: Ar """, - history = [ - ("Fri Jul 13 07:55:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972BEA/GOL2943:2"""), - ], ) entry( @@ -146,9 +141,6 @@ Two experimental set-ups were used: experiments at 644-750 K and 16-25 torr were performed in a static reactor, while the shock tube methodology was used at 939-1089 K with shock pressures of about 2-3 atm. The rate parameters are from the literature but provide an excellent fit to the present data. """, - history = [ - ("Fri Jul 13 07:55:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984LEW/BER4112:4"""), - ], ) entry( @@ -216,9 +208,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:55:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974BAR/COC1782:4"""), - ], ) entry( @@ -286,9 +275,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 07:55:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972BEA/GOL2943:1"""), - ], ) entry( @@ -356,9 +342,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 07:55:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963VRE/SWI3349-3353:1"""), - ], ) entry( @@ -426,9 +409,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 07:55:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963CAR/WAL1370-1372:1"""), - ], ) entry( @@ -497,9 +477,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:55:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963BUT/OGA3346-3349:1"""), - ], ) entry( @@ -568,9 +545,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 07:55:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1953GEN/KER6196-6199:1"""), - ], ) entry( @@ -638,9 +612,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. This is the rate expression for the "global" reaction proceeding via formation of a biradical intermediate. """, - history = [ - ("Fri Jul 13 07:55:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006SIR/GLA12693-12704:17"""), - ], ) entry( @@ -708,9 +679,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. This is the rate expression for the "global" reaction proceeding via formation of a biradical intermediate. """, - history = [ - ("Fri Jul 13 07:55:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006SIR/GLA12693-12704:18"""), - ], ) entry( @@ -778,9 +746,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 07:55:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972QUI/KNE61:1"""), - ], ) entry( @@ -845,9 +810,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:56:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983ZAL/HUN505:1"""), - ], ) entry( @@ -912,9 +874,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:56:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975HOL/SCO1849:1"""), - ], ) entry( @@ -988,9 +947,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 07:56:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969THO/CON7611-7616:1"""), - ], ) entry( @@ -1064,9 +1020,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:56:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964PAT/WAL3894-3899:1"""), - ], ) entry( @@ -1141,9 +1094,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 07:56:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1958DAS/WAL22-33:1"""), - ], ) entry( @@ -1209,9 +1159,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:56:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984BRA/MCN1846:1"""), - ], ) entry( @@ -1277,9 +1224,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:56:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972MCG/SCH963:1"""), - ], ) entry( @@ -1346,9 +1290,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 07:56:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1954DAS/KER6271-6274:1"""), - ], ) entry( @@ -1418,9 +1359,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:57:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990ZAL/BER79:2"""), - ], ) entry( @@ -1490,9 +1428,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:57:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990ZAL/BER21:2"""), - ], ) entry( @@ -1563,9 +1498,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:57:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982HAM/HOL2195:2"""), - ], ) entry( @@ -1635,9 +1567,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:57:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990ZAL/BER79:3"""), - ], ) entry( @@ -1707,9 +1636,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:57:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990ZAL/BER21:3"""), - ], ) entry( @@ -1780,9 +1706,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:57:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982HAM/HOL2195:4"""), - ], ) entry( @@ -1853,9 +1776,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 17:32:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990ZAL/BER21:1"""), - ], ) entry( @@ -1928,9 +1848,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:56:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987FRE/WAT601:1"""), - ], ) entry( @@ -2006,9 +1923,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:57:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997LEW/CHA4097-4102:3"""), - ], ) entry( @@ -2086,9 +2000,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:57:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978FRE/POT1827:1"""), - ], ) entry( @@ -2166,9 +2077,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 07:58:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991DIR/HOL691-693:1"""), - ], ) entry( @@ -2249,9 +2157,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 07:58:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1957WEL/WAL1542-1546:1"""), - ], ) entry( @@ -2328,9 +2233,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:58:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982HAM/HOL2195:6"""), - ], ) entry( @@ -2407,9 +2309,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:58:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982HAM/HOL2195:7"""), - ], ) entry( @@ -2486,9 +2385,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:58:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967COH/WAL2326-2331:1"""), - ], ) entry( @@ -2561,9 +2457,6 @@ Excitation technique: Thermal Analytical technique: IR absorption """, - history = [ - ("Tue Jul 24 17:35:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962ROQ/WAL4049-4052:1"""), - ], ) entry( @@ -2644,9 +2537,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Tue Jul 24 17:42:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961GER/WAL3935-3939:2"""), - ], ) entry( @@ -2727,9 +2617,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Tue Jul 24 17:48:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961GER/WAL4884-4888:2"""), - ], ) entry( @@ -2810,9 +2697,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Tue Jul 24 17:50:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961GER/WAL3935-3939:3"""), - ], ) entry( @@ -2893,9 +2777,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Tue Jul 24 17:51:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961GER/WAL4884-4888:3"""), - ], ) entry( @@ -2972,9 +2853,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 17:55:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974HOL/SCO43:1"""), - ], ) entry( @@ -3051,9 +2929,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 17:56:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974HOL/SCO43:3"""), - ], ) entry( @@ -3130,9 +3005,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 17:59:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974HOL/SCO43:2"""), - ], ) entry( @@ -3209,9 +3081,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 18:00:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974HOL/SCO43:4"""), - ], ) entry( @@ -3293,9 +3162,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:55:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964ELL/FRE4184-4187:2"""), - ], ) entry( @@ -3383,9 +3249,6 @@ Analytical technique: Mass spectrometry Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Fri Jul 13 07:56:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963ZUP/WAL1845-1848:1"""), - ], ) entry( @@ -3464,9 +3327,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 07:57:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977FRE/SMI752:1"""), - ], ) entry( @@ -3548,9 +3408,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:57:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978SIM227:1"""), - ], ) entry( @@ -3629,9 +3486,6 @@ Excitation technique: Thermal Analytical technique: IR absorption """, - history = [ - ("Fri Jul 13 07:58:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1958DAI/WAL541-545:1"""), - ], ) entry( @@ -3718,9 +3572,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 07:58:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961KEL/WAL466-469:1"""), - ], ) entry( @@ -3799,9 +3650,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:58:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971COC/FRE2564:2"""), - ], ) entry( @@ -3888,9 +3736,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:59:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971COC/FRE1437:1"""), - ], ) entry( @@ -3973,9 +3818,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 07:59:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975CLE/FRE2485:2"""), - ], ) entry( @@ -4056,9 +3898,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 17:38:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963ELL/FRE2076-2079:2"""), - ], ) entry( @@ -4141,9 +3980,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 17:40:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978FRE/POT1827:3"""), - ], ) entry( @@ -4230,9 +4066,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 18:02:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971COC/FRE1437:2"""), - ], ) entry( @@ -4313,9 +4146,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:56:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964ZUP/WAL173-176:1"""), - ], ) entry( @@ -4400,9 +4230,6 @@ Excitation technique: Thermal Analytical technique: IR absorption """, - history = [ - ("Fri Jul 13 07:58:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964ROQ/WAL1606-1609:1"""), - ], ) entry( @@ -4491,9 +4318,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 07:58:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975CLE/FRE2485:1"""), - ], ) entry( @@ -4570,9 +4394,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:58:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972EGG/COC211:1"""), - ], ) entry( @@ -4652,9 +4473,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:58:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972COC/EGG2014:1"""), - ], ) entry( @@ -4743,9 +4561,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:00:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987CHI/FRE365:2"""), - ], ) entry( @@ -4838,9 +4653,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 17:53:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969COC/FRE1671-1673:1"""), - ], ) entry( @@ -4930,9 +4742,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 18:03:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984HAM/HOL691:2"""), - ], ) entry( @@ -5022,9 +4831,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 18:05:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984HAM/HOL691:3"""), - ], ) entry( @@ -5109,9 +4915,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Tue Jul 24 18:06:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980CAR/MAI1849:1"""), - ], ) entry( @@ -5201,9 +5004,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:58:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973FRE/HOP2016:1"""), - ], ) entry( @@ -5292,8 +5092,5 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:56:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973EGG285:1"""), - ], ) diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/depository.py b/input/kinetics/families/2+2_cycloaddition_Cd/depository.py index 0bd5bda68b..61d576231d 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/depository.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py index 1e87238fc3..6eea465d27 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py @@ -23,16 +23,11 @@ label = "db", group = "OR{db_2H, db_HNd, db_HDe, db_Nd2, db_NdDe, db_De2}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40,16 +35,11 @@ label = "doublebond", group = "OR{mb_db, mb_CO, mb_OC, mb_CCO, mb_COC}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63,16 +53,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88,16 +73,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -113,16 +93,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -138,16 +113,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -163,16 +133,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -188,16 +153,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -213,16 +173,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -238,16 +193,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -263,16 +213,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -287,16 +232,11 @@ 5 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -312,16 +252,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -337,16 +272,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -362,16 +292,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -387,16 +312,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -412,16 +332,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -437,16 +352,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -462,16 +372,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -479,16 +384,11 @@ label = "db_HDe", group = "OR{db_HDe_HDe, db_HDe_disub}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -504,16 +404,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -529,16 +424,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -554,16 +444,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -579,16 +464,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -604,16 +484,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -629,16 +504,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -654,16 +524,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -679,16 +544,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -704,16 +564,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -729,16 +584,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -754,16 +604,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -779,16 +624,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -804,16 +644,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -825,16 +660,11 @@ 2 *4 Cd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -848,16 +678,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -873,16 +698,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -898,16 +718,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -923,16 +738,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -948,16 +758,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -973,16 +778,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -998,16 +798,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1023,16 +818,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1048,16 +838,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1071,16 +856,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1096,16 +876,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1121,16 +896,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1146,16 +916,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1171,16 +936,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1196,16 +956,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1221,16 +976,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1246,16 +996,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1271,16 +1016,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1294,16 +1034,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1319,16 +1054,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1344,16 +1074,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1369,16 +1094,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1394,16 +1114,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1419,16 +1134,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1444,16 +1154,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1469,16 +1174,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1494,16 +1194,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1517,16 +1212,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1542,16 +1232,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1567,16 +1252,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1592,16 +1272,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1617,16 +1292,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1642,16 +1312,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1667,16 +1332,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1692,16 +1352,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1717,16 +1372,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1740,16 +1390,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1765,16 +1410,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1790,16 +1430,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1815,16 +1450,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1840,16 +1470,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1865,16 +1490,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1890,16 +1510,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1915,16 +1530,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1940,16 +1550,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1963,16 +1568,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1988,16 +1588,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2013,16 +1608,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2038,16 +1628,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2063,16 +1648,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2088,16 +1668,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2113,16 +1688,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2138,16 +1708,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2163,16 +1728,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2184,16 +1744,11 @@ 2 *4 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2207,16 +1762,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2230,16 +1780,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2253,16 +1798,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2276,16 +1816,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2299,16 +1834,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2322,16 +1852,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2343,16 +1868,11 @@ 2 *4 CO 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2366,16 +1886,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2389,16 +1904,11 @@ 4 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2412,16 +1922,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2435,16 +1940,11 @@ 4 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2458,16 +1958,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2481,16 +1976,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2503,16 +1993,11 @@ 3 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2527,16 +2012,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2551,16 +2031,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2575,16 +2050,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2599,16 +2069,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2623,16 +2088,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2647,16 +2107,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2669,16 +2124,11 @@ 3 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2693,16 +2143,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2717,16 +2162,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2741,16 +2181,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2765,16 +2200,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2789,16 +2219,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2813,16 +2238,11 @@ 5 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/rules.py b/input/kinetics/families/2+2_cycloaddition_Cd/rules.py index 2b22bb4ef2..1dbe3af8ab 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 586, label = "db;doublebond", @@ -21,8 +19,6 @@ Tmin = (723, 'K'), Tmax = (786, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Quick et al. [107]""", longDesc = @@ -32,9 +28,6 @@ C2H4 + C2H4 --> cyclobutane, absolute value measured directly using thermal excitation technique and mass spectrometry. Pressure 0.40 - 1.73 bar. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60,16 +53,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/training.py b/input/kinetics/families/2+2_cycloaddition_Cd/training.py index 61d028cc62..30d61cbec3 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/training.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/Birad_recombination/NIST.py b/input/kinetics/families/Birad_recombination/NIST.py index b1ce357b5b..6bedc37eda 100644 --- a/input/kinetics/families/Birad_recombination/NIST.py +++ b/input/kinetics/families/Birad_recombination/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Birad_recombination/depository.py b/input/kinetics/families/Birad_recombination/depository.py index 479e923f76..998af8ee8c 100644 --- a/input/kinetics/families/Birad_recombination/depository.py +++ b/input/kinetics/families/Birad_recombination/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Birad_recombination/groups.py b/input/kinetics/families/Birad_recombination/groups.py index 48fbd457c7..653fd02bb3 100644 --- a/input/kinetics/families/Birad_recombination/groups.py +++ b/input/kinetics/families/Birad_recombination/groups.py @@ -22,16 +22,11 @@ label = "Rn", group = "OR{R3, R4, R5, R6}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42,16 +37,11 @@ 1 *1 R!H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62,16 +52,11 @@ 1 *2 R!H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79,21 +64,16 @@ label = "R3", group = """ -1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,{S,D}} -2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,{S,D}} {3,{S,D}} -3 *2 {Cs,Cd,CO,Os,Ss} 1 {2,{S,D}} +1 *1 {Cs,Cd,CO,Os,Ss,N3s} 1 {2,{S,D}} +2 *3 {Cs,Cd,CO,Os,Ss,N3s} 0 {1,{S,D}} {3,{S,D}} +3 *2 {Cs,Cd,CO,Os,Ss,N3s} 1 {2,{S,D}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -106,16 +86,11 @@ 3 *2 {Cs,Cd,CO,Os,Ss} 1 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -128,16 +103,11 @@ 3 *2 Cd 1 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -145,22 +115,17 @@ label = "R4", group = """ -1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,{S,D}} -2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,{S,D}} {3,{S,D}} -3 *4 {Cs,Cd,CO,Os,Ss} 0 {2,{S,D}} {4,{S,D}} -4 *2 {Cs,Cd,CO,Os,Ss} 1 {3,{S,D}} +1 *1 {Cs,Cd,CO,Os,Ss,N3s} 1 {2,{S,D}} +2 *3 {Cs,Cd,CO,Os,Ss,N3s} 0 {1,{S,D}} {3,{S,D}} +3 *4 {Cs,Cd,CO,Os,Ss,N3s} 0 {2,{S,D}} {4,{S,D}} +4 *2 {Cs,Cd,CO,Os,Ss,N3s} 1 {3,{S,D}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -174,16 +139,11 @@ 4 *2 {Cs,Cd,CO,Os,Ss} 1 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -197,16 +157,11 @@ 4 *2 Cd 1 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -220,16 +175,11 @@ 4 *2 {Cs,Cd,CO,Os,Ss} 1 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -243,16 +193,11 @@ 4 *2 Cd 1 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -260,23 +205,18 @@ label = "R5", group = """ -1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,{S,D}} -2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,{S,D}} {3,{S,D}} -3 {Cs,Cd,CO,Os,Ss} 0 {2,{S,D}} {4,{S,D}} -4 *4 {Cs,Cd,CO,Os,Ss} 0 {3,{S,D}} {5,{S,D}} -5 *2 {Cs,Cd,CO,Os,Ss} 1 {4,{S,D}} +1 *1 {Cs,Cd,CO,Os,Ss,N3s} 1 {2,{S,D}} +2 *3 {Cs,Cd,CO,Os,Ss,N3s} 0 {1,{S,D}} {3,{S,D}} +3 {Cs,Cd,CO,Os,Ss,N3s} 0 {2,{S,D}} {4,{S,D}} +4 *4 {Cs,Cd,CO,Os,Ss,N3s} 0 {3,{S,D}} {5,{S,D}} +5 *2 {Cs,Cd,CO,Os,Ss,N3s} 1 {4,{S,D}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -291,16 +231,11 @@ 5 *2 {Cs,Cd,CO,Os,Ss} 1 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -315,16 +250,11 @@ 5 *2 Cd 1 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -339,16 +269,11 @@ 5 *2 {Cs,Cd,CO,Os,Ss} 1 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -363,16 +288,11 @@ 5 *2 Cd 1 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -387,16 +307,11 @@ 5 *2 Cd 1 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -404,24 +319,19 @@ label = "R6", group = """ -1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,{S,D}} -2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,{S,D}} {3,{S,D}} -3 {Cs,Cd,CO,Os,Ss} 0 {2,{S,D}} {4,{S,D}} -4 {Cs,Cd,CO,Os,Ss} 0 {3,{S,D}} {5,{S,D}} -5 *4 {Cs,Cd,CO,Os,Ss} 0 {4,{S,D}} {6,{S,D}} -6 *2 {Cs,Cd,CO,Os,Ss} 1 {5,{S,D}} +1 *1 {Cs,Cd,CO,Os,Ss,N3s} 1 {2,{S,D}} +2 *3 {Cs,Cd,CO,Os,Ss,N3s} 0 {1,{S,D}} {3,{S,D}} +3 {Cs,Cd,CO,Os,Ss,N3s} 0 {2,{S,D}} {4,{S,D}} +4 {Cs,Cd,CO,Os,Ss,N3s} 0 {3,{S,D}} {5,{S,D}} +5 *4 {Cs,Cd,CO,Os,Ss,N3s} 0 {4,{S,D}} {6,{S,D}} +6 *2 {Cs,Cd,CO,Os,Ss,N3s} 1 {5,{S,D}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -437,16 +347,11 @@ 6 *2 {Cs,Cd,CO,Os,Ss} 1 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -462,16 +367,11 @@ 6 *2 Cd 1 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -487,16 +387,11 @@ 6 *2 {Cs,Cd,CO,Os,Ss} 1 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -512,16 +407,11 @@ 6 *2 {Cs,Cd,CO,Os,Ss} 1 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -537,16 +427,11 @@ 6 *2 Cd 1 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -562,16 +447,11 @@ 6 *2 {Cs,Cd,CO,Os,Ss} 1 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -587,16 +467,11 @@ 6 *2 Cd 1 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -612,16 +487,11 @@ 6 *2 Cd 1 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -637,16 +507,11 @@ 6 *2 Cd 1 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -657,16 +522,11 @@ 1 *1 Os 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -677,16 +537,11 @@ 1 *1 Ss 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -698,16 +553,11 @@ 2 {C,O,S} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -719,16 +569,11 @@ 2 C 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -740,16 +585,11 @@ 2 O 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -761,16 +601,11 @@ 2 S 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -782,16 +617,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -803,16 +633,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -824,16 +649,11 @@ 2 {Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -845,16 +665,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -867,16 +682,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -889,16 +699,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -911,16 +716,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -933,16 +733,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -955,16 +750,11 @@ 3 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -977,16 +767,11 @@ 3 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -999,16 +784,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1021,16 +801,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1043,16 +818,11 @@ 3 {Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1065,16 +835,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1087,16 +852,11 @@ 3 {Cs,Os} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1109,16 +869,11 @@ 3 {Cs,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1131,16 +886,11 @@ 3 {Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1153,16 +903,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1172,19 +917,14 @@ """ 1 *1 C 1 {2,S} {3,S} 2 {Cd,Ct,Cb,CO} 0 {1,S} -3 O 0 {1,S} +3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1194,19 +934,14 @@ """ 1 *1 C 1 {2,S} {3,S} 2 {Cd,Ct,Cb,CO} 0 {1,S} -3 S 0 {1,S} +3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1219,16 +954,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1239,16 +969,11 @@ 1 *2 Os 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1259,16 +984,11 @@ 1 *2 Ss 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1280,16 +1000,11 @@ 2 {C,O,S} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1301,16 +1016,11 @@ 2 C 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1322,16 +1032,11 @@ 2 O 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1343,16 +1048,11 @@ 2 S 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1364,16 +1064,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1385,16 +1080,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1406,16 +1096,11 @@ 2 {Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1427,16 +1112,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1449,16 +1129,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1471,16 +1146,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1493,16 +1163,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1515,16 +1180,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1537,16 +1197,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1559,16 +1214,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1581,16 +1231,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1603,16 +1248,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1625,16 +1265,11 @@ 3 {Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1647,16 +1282,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1665,20 +1295,15 @@ group = """ 1 *2 C 1 {2,S} {3,S} -2 O 0 {1,S} +2 Os 0 {1,S} 3 {Cs,Os} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1687,20 +1312,15 @@ group = """ 1 *2 C 1 {2,S} {3,S} -2 S 0 {1,S} +2 Ss 0 {1,S} 3 {Cs,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1713,16 +1333,11 @@ 3 {Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1735,16 +1350,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1757,16 +1367,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1779,16 +1384,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1801,16 +1401,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( @@ -1911,8 +1506,6 @@ u""" """, - history = [ - ], ) forbidden( @@ -1927,8 +1520,6 @@ u""" """, - history = [ - ], ) forbidden( @@ -1943,7 +1534,5 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/Birad_recombination/rules.py b/input/kinetics/families/Birad_recombination/rules.py index 5052d54739..4433537536 100644 --- a/input/kinetics/families/Birad_recombination/rules.py +++ b/input/kinetics/families/Birad_recombination/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 480, label = "Rn;Y_rad_out;Ypri_rad_out", @@ -28,17 +26,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73,8 +66,6 @@ Tmin = (550, 'K'), Tmax = (650, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""[186] Benson et al.""", longDesc = @@ -90,9 +81,6 @@ Note: after some preliminary confusion on my part, it looks like the existing groups are correct (the correct resonance form for the CH2 radical is taken into account with the Ypri_rad_out (i.e. Cpri_rad_out_H2)), but arguably, another, a more-specific group (C_rad_out_H2/OneDe and Cpri_rad_out_H2/OneDe) should be specified to account for delocalizing group at this site """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -125,8 +113,6 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[x] Sirjean et al.""", longDesc = @@ -139,9 +125,6 @@ Added by Greg Magoon: Stated pressure is 1 atm, but I believe they are actually calculating the high-pressure limit rate constant """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -175,8 +158,6 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[x] Sirjean et al.""", longDesc = @@ -191,9 +172,6 @@ Note: Recent experimental/RRKM study by Kiefer, Gupte, Harding, and Klippenstein (http://www.combustion.org.uk/ECM_2009/P810069.pdf) (stated uncertainty is +/- 30%) appears to agree with Sirjean et al. results, but they only report forward rate constant """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -228,17 +206,12 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[x] Sirjean et al.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -266,16 +239,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""A.G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/Birad_recombination/training.py b/input/kinetics/families/Birad_recombination/training.py index aced4b8a3f..0b57a3b71c 100644 --- a/input/kinetics/families/Birad_recombination/training.py +++ b/input/kinetics/families/Birad_recombination/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/Cyclic_Ether_Formation/NIST.py b/input/kinetics/families/Cyclic_Ether_Formation/NIST.py index ec3c30ff41..80f9950d48 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/NIST.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "1982BAL/HIS1615:8", @@ -86,9 +84,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAL/HIS1615:8"""), - ], ) entry( @@ -169,9 +164,6 @@ Rate expressions reported are derived from ab initio transition states using QRRK analysis of the chemically activated reaction pathways. We have only abstracted rate expressions from the paper for 1 atm and 300-900 K. For other pressures and at higher temperatures see paper. """, - history = [ - ("Fri Jul 13 08:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004SUN/BOZ1694-1711:23"""), - ], ) entry( @@ -252,8 +244,5 @@ Rate expressions reported are derived from ab initio transition states using QRRK analysis of the chemically activated reaction pathways. We have only abstracted rate expressions from the paper for 1 atm and 300-900 K. For other pressures and at higher temperatures see paper. """, - history = [ - ("Fri Jul 13 08:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004SUN/BOZ1694-1711:24"""), - ], ) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/depository.py b/input/kinetics/families/Cyclic_Ether_Formation/depository.py index 9b97ff5036..88601a5d65 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/depository.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups.py b/input/kinetics/families/Cyclic_Ether_Formation/groups.py index 7793b39d11..199c8f4ab5 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/groups.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/groups.py @@ -7,7 +7,7 @@ """ -template(reactants=["RnOOR"], products=["RO", "OR"], ownReverse=False) +template(reactants=["RnOO"], products=["RO", "OR"], ownReverse=False) reverse = "OH+CyclicEther_Form_Alkyl-hydroperoxyl" @@ -20,19 +20,14 @@ entry( index = 1, - label = "RnOOR", - group = "OR{R2OOH, R3OOH, R4OOH, R5OOH, R2OOR, R3OOR, R4OOR, R5OOR}", + label = "RnOO", + group = "OR{R2OO, R3OO, R4OO, R5OO}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -43,44 +38,82 @@ 1 *1 R 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 3, - label = "R2OOH", + label = "R2OO", + group = "OR{R2OOH, R2OOR, R2OOJ}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "R2OOJ", group = """ -1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,S} +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,S} 3 *2 O 0 {2,S} {4,S} -4 *3 O 0 {3,S} {5,S} -5 H 0 {4,S} +4 *3 O 1 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 4, + index = 5, + label = "R2OOJ_S", + group = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 1 {3,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "R2OOH", + group = +""" +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 H 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 7, label = "R2OOH_S", group = """ @@ -91,16 +124,11 @@ 5 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -115,16 +143,11 @@ 5 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -139,16 +162,11 @@ 5 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -156,23 +174,18 @@ label = "R2OOR", group = """ -1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,S} +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,S} 3 *2 O 0 {2,S} {4,S} 4 *3 O 0 {3,S} {5,S} 5 R!H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -187,16 +200,11 @@ 5 R!H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -211,16 +219,11 @@ 5 R!H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -235,45 +238,66 @@ 5 R!H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 11, - label = "R3OOH", + index = 14, + label = "R3OO", + group = "OR{R3OOH, R3OOR, R3OOJ}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "R3OOJ", group = """ -1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,S} +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis,N} 0 {2,{S,D}} {4,S} 4 *2 O 0 {3,S} {5,S} -5 *3 O 0 {4,S} {6,S} -6 H 0 {5,S} +5 *3 O 1 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "R3OOH", + group = +""" +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis,N} 0 {2,{S,D}} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 12, + index = 17, label = "R3OOH_SS", group = """ @@ -285,16 +309,11 @@ 6 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -310,16 +329,11 @@ 6 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -335,16 +349,11 @@ 6 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -360,16 +369,11 @@ 6 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -377,24 +381,19 @@ label = "R3OOR", group = """ -1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,S} +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis,N} 0 {2,{S,D}} {4,S} 4 *2 O 0 {3,S} {5,S} 5 *3 O 0 {4,S} {6,S} 6 R!H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -410,16 +409,11 @@ 6 R!H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -435,16 +429,11 @@ 6 R!H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -460,16 +449,11 @@ 6 R!H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -485,46 +469,68 @@ 6 R!H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 21, - label = "R4OOH", + index = 26, + label = "R4OO", + group = "OR{R4OOH, R4OOR, R4OOJ}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "R4OOJ", group = """ -1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,{S,D}} -4 {CO,Cd,Cs,Sid,Sis} 0 {3,{S,D}} {5,S} +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis,N} 0 {2,{S,D}} {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis,N} 0 {3,{S,D}} {5,S} 5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +6 *3 O 1 {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "R4OOH", + group = +""" +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis,N} 0 {2,{S,D}} {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis,N} 0 {3,{S,D}} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 22, + index = 29, label = "R4OOH_SSS", group = """ @@ -537,16 +543,11 @@ 7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -563,16 +564,11 @@ 7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -589,16 +585,11 @@ 7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -615,16 +606,11 @@ 7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -641,16 +627,11 @@ 7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -667,16 +648,11 @@ 7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -684,25 +660,20 @@ label = "R4OOR", group = """ -1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,{S,D}} -4 {CO,Cd,Cs,Sid,Sis} 0 {3,{S,D}} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 R!H 0 {6,S} +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis,N} 0 {2,{S,D}} {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis,N} 0 {3,{S,D}} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 R!H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -719,16 +690,11 @@ 7 R!H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -745,16 +711,11 @@ 7 R!H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -771,16 +732,11 @@ 7 R!H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -797,16 +753,11 @@ 7 R!H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -823,16 +774,11 @@ 7 R!H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -849,47 +795,70 @@ 7 R!H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 35, - label = "R5OOH", + index = 42, + label = "R5OO", + group = "OR{R5OOH, R5OOR, R5OOJ}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 43, + label = "R5OOJ", group = """ -1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,{S,D}} -4 {CO,Cd,Cs,Sid,Sis} 0 {3,{S,D}} {5,{S,D}} -5 {CO,Cd,Cs,Sid,Sis} 0 {4,{S,D}} {6,S} +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis,N} 0 {2,{S,D}} {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis,N} 0 {3,{S,D}} {5,{S,D}} +5 {CO,Cd,Cs,Sid,Sis,N} 0 {4,{S,D}} {6,S} 6 *2 O 0 {5,S} {7,S} -7 *3 O 0 {6,S} {8,S} -8 H 0 {7,S} +7 *3 O 1 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 36, + index = 44, + label = "R5OOH", + group = +""" +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis,N} 0 {2,{S,D}} {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis,N} 0 {3,{S,D}} {5,{S,D}} +5 {CO,Cd,Cs,Sid,Sis,N} 0 {4,{S,D}} {6,S} +6 *2 O 0 {5,S} {7,S} +7 *3 O 0 {6,S} {8,S} +8 H 0 {7,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 45, label = "R5OOH_SSSS", group = """ @@ -903,16 +872,11 @@ 8 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -930,16 +894,11 @@ 8 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -957,16 +916,11 @@ 8 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -984,16 +938,11 @@ 8 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1011,16 +960,11 @@ 8 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1038,16 +982,11 @@ 8 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1065,16 +1004,11 @@ 8 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1092,16 +1026,11 @@ 8 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1109,26 +1038,21 @@ label = "R5OOR", group = """ -1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,{S,D}} -4 {CO,Cd,Cs,Sid,Sis} 0 {3,{S,D}} {5,{S,D}} -5 {CO,Cd,Cs,Sid,Sis} 0 {4,{S,D}} {6,S} -6 *2 O 0 {5,S} {7,S} -7 *3 O 0 {6,S} {8,S} -8 R!H 0 {7,S} +1 *1 {CO,Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis,N} 0 {2,{S,D}} {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis,N} 0 {3,{S,D}} {5,{S,D}} +5 {CO,Cd,Cs,Sid,Sis,N} 0 {4,{S,D}} {6,S} +6 *2 O 0 {5,S} {7,S} +7 *3 O 0 {6,S} {8,S} +8 R!H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1146,16 +1070,11 @@ 8 R!H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1173,16 +1092,11 @@ 8 R!H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1200,16 +1114,11 @@ 8 R!H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1227,16 +1136,11 @@ 8 R!H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1254,16 +1158,11 @@ 8 R!H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1281,16 +1180,11 @@ 8 R!H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1308,16 +1202,11 @@ 8 R!H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1335,16 +1224,11 @@ 8 R!H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1357,16 +1241,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1379,16 +1258,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1401,16 +1275,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1423,16 +1292,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1445,16 +1309,11 @@ 3 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1467,16 +1326,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1489,16 +1343,11 @@ 3 Cd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1512,16 +1361,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1535,16 +1379,11 @@ 4 *4 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1558,16 +1397,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1581,16 +1415,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1604,16 +1433,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1627,16 +1451,11 @@ 4 *4 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1650,16 +1469,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1673,16 +1487,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1696,16 +1505,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1719,16 +1523,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1742,16 +1541,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1765,16 +1559,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1788,16 +1577,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1811,16 +1595,11 @@ 4 *4 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1831,16 +1610,11 @@ 1 *1 N 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -1853,16 +1627,11 @@ 3 N3s 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1876,71 +1645,75 @@ 4 N3s 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( """ -L1: RnOOR - L2: R2OOH - L3: R2OOH_S - L3: R2OOH_SCO - L3: R2OOH_D - L2: R2OOR - L3: R2OOR_S - L3: R2OOR_SCO - L3: R2OOR_D - L2: R3OOH - L3: R3OOH_SS - L3: R3OOH_SSCO - L3: R3OOH_SD - L3: R3OOH_DS - L2: R3OOR - L3: R3OOR_SS - L3: R3OOR_SSCO - L3: R3OOR_SD - L3: R3OOR_DS - L2: R4OOH - L3: R4OOH_SSS - L3: R4OOH_SSSCO - L3: R4OOH_SSD - L3: R4OOH_SDS - L3: R4OOH_DSS - L3: R4OOH_DSD - L2: R4OOR - L3: R4OOR_SSS - L3: R4OOR_SSSCO - L3: R4OOR_SSD - L3: R4OOR_SDS - L3: R4OOR_DSS - L3: R4OOR_DSD - L2: R5OOH - L3: R5OOH_SSSS - L3: R5OOH_SSSSCO - L3: R5OOH_SSSD - L3: R5OOH_SSDS - L3: R5OOH_SDSS - L3: R5OOH_DSSS - L3: R5OOH_SDSD - L3: R5OOH_DSDS - L2: R5OOR - L3: R5OOR_SSSS - L3: R5OOR_SSSSCO - L3: R5OOR_SSSD - L3: R5OOR_SSDS - L3: R5OOR_SDSS - L3: R5OOR_DSSS - L3: R5OOR_SDSD - L3: R5OOR_DSDS +L1: RnOO + L2: R2OO + L3: R2OOJ + L4: R2OOJ_S + L3: R2OOH + L4: R2OOH_S + L4: R2OOH_SCO + L4: R2OOH_D + L3: R2OOR + L4: R2OOR_S + L4: R2OOR_SCO + L4: R2OOR_D + L2: R3OO + L3: R3OOJ + L3: R3OOH + L4: R3OOH_SS + L4: R3OOH_SSCO + L4: R3OOH_SD + L4: R3OOH_DS + L3: R3OOR + L4: R3OOR_SS + L4: R3OOR_SSCO + L4: R3OOR_SD + L4: R3OOR_DS + L2: R4OO + L3: R4OOJ + L3: R4OOH + L4: R4OOH_SSS + L4: R4OOH_SSSCO + L4: R4OOH_SSD + L4: R4OOH_SDS + L4: R4OOH_DSS + L4: R4OOH_DSD + L3: R4OOR + L4: R4OOR_SSS + L4: R4OOR_SSSCO + L4: R4OOR_SSD + L4: R4OOR_SDS + L4: R4OOR_DSS + L4: R4OOR_DSD + L2: R5OO + L3: R5OOJ + L3: R5OOH + L4: R5OOH_SSSS + L4: R5OOH_SSSSCO + L4: R5OOH_SSSD + L4: R5OOH_SSDS + L4: R5OOH_SDSS + L4: R5OOH_DSSS + L4: R5OOH_SDSD + L4: R5OOH_DSDS + L3: R5OOR + L4: R5OOR_SSSS + L4: R5OOR_SSSSCO + L4: R5OOR_SSSD + L4: R5OOR_SSDS + L4: R5OOR_SDSS + L4: R5OOR_DSSS + L4: R5OOR_SDSD + L4: R5OOR_DSDS L1: Y_rad_intra L2: Cd_rad_in L3: Cd_pri_rad_in diff --git a/input/kinetics/families/Cyclic_Ether_Formation/rules.py b/input/kinetics/families/Cyclic_Ether_Formation/rules.py index c6ccf15833..6387346f85 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/rules.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/rules.py @@ -6,12 +6,10 @@ longDesc = u""" """ -recommended = True - entry( index = 812, - label = "RnOOR;Y_rad_intra", - group1 = "OR{R2OOH, R3OOH, R4OOH, R5OOH, R2OOR, R3OOR, R4OOR, R5OOR}", + label = "RnOO;Y_rad_intra", + group1 = "OR{R2OO, R3OO, R4OO, R5OO}", group2 = """ 1 *1 R 1 @@ -24,17 +22,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63,17 +56,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -102,17 +90,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -141,17 +124,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -180,17 +158,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -219,17 +192,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -258,17 +226,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -298,17 +261,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -338,17 +296,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -378,17 +331,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -418,17 +366,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -458,17 +401,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -498,17 +436,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -539,17 +472,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -580,17 +508,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -621,17 +544,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -662,17 +580,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -703,17 +616,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -744,17 +652,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -783,17 +686,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -822,17 +720,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -862,17 +755,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -902,17 +790,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -943,17 +826,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -984,17 +862,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1026,17 +899,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1068,17 +936,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1110,17 +973,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1152,17 +1010,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1191,17 +1044,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1230,17 +1078,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1271,17 +1114,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Estimate (Same as 5 memebered ring)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1312,17 +1150,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Estimate (Same as 5 memebered ring)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1352,17 +1185,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Estimate (Same as 5 memebered ring)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1392,17 +1220,110 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Estimate (Same as 5 memebered ring)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) +entry( + index = 830, + label = "R2OOJ_S;C_pri_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 1 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 *4 C 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1620000000.0, 's^-1'), + n = 1.1, + alpha = 0, + E0 = (31.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" + +""", +) + +entry( + index = 831, + label = "R2OOJ_S;C_pri_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 1 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 *4 C 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1610000000.0, 's^-1'), + n = 1.09, + alpha = 0, + E0 = (29.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" + +""", +) + +entry( + index = 832, + label = "R2OOJ_S;C_rad/H/NonDeC_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 1 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 *4 C 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3270000000.0, 's^-1'), + n = 1.06, + alpha = 0, + E0 = (31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/training.py b/input/kinetics/families/Cyclic_Ether_Formation/training.py index bd0bf00654..045637b29f 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/training.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/training.py @@ -7,37 +7,35 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - entry( index = 1, reactant1 = """ hydroperoxyl-vinoxy -1 *1 C 1 {3,S} {6,S} {7,S} -2 O 0 {3,D} -3 *4 C 0 {1,S} {2,D} {4,S} -4 *2 O 0 {3,S} {5,S} -5 *3 O 0 {4,S} {8,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} +1 *1 C 1 0 {3,S} {6,S} {7,S} +2 O 0 2 {3,D} +3 *4 C 0 0 {1,S} {2,D} {4,S} +4 *2 O 0 2 {3,S} {5,S} +5 *3 O 0 2 {4,S} {8,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {5,S} """, product1 = """ lactone -1 *1 C 0 {2,S} {3,S} {5,S} {6,S} -2 *4 C 0 {1,S} {3,S} {4,D} -3 *2 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} +1 *1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 *4 C 0 0 {1,S} {3,S} {4,D} +3 *2 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} """, product2 = """ OH -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( diff --git a/input/kinetics/families/Diels_alder_addition/NIST.py b/input/kinetics/families/Diels_alder_addition/NIST.py index 415730aabc..99fc9e3b17 100644 --- a/input/kinetics/families/Diels_alder_addition/NIST.py +++ b/input/kinetics/families/Diels_alder_addition/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "1973TSA651:1", @@ -80,9 +78,6 @@ Uncertainty: 3.1600001 Bath gas: Ar """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973TSA651:1"""), - ], ) entry( @@ -156,9 +151,6 @@ PrIMe Reaction: r00005509 Bath gas: Kr """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987KIE/SHA3024:1"""), - ], ) entry( @@ -234,9 +226,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987KIE/SHA3024:3"""), - ], ) entry( @@ -312,9 +301,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987KIE/SHA3024:2"""), - ], ) entry( @@ -394,9 +380,6 @@ Two experimental set-ups were used: experiments at 710-748 K and 37-53 torr were performed in a static reactor, while the shock tube methodology was used at 966-1190 K with shock pressures of about 2 atm. The rate parameters are from the literature but provide a reasonable fit to the present data. """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984LEW/BER4112:2"""), - ], ) entry( @@ -472,9 +455,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984HID/CHI181:1"""), - ], ) entry( @@ -551,9 +531,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981SKI/ROG481:2"""), - ], ) entry( @@ -629,9 +606,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979NEW/ONE1167:2"""), - ], ) entry( @@ -707,9 +681,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BAR/PAR2404:2"""), - ], ) entry( @@ -785,9 +756,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970TSA311:2"""), - ], ) entry( @@ -863,9 +831,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965TSA1805-1809:2"""), - ], ) entry( @@ -941,9 +906,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964UCH/TOM1878:1"""), - ], ) entry( @@ -1019,9 +981,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961SMI/GOR1124:2"""), - ], ) entry( @@ -1097,9 +1056,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1957KRA/VAV484:1"""), - ], ) entry( @@ -1176,9 +1132,6 @@ Excitation technique: Thermal Analytical technique: Other """, - history = [ - ("Fri Jul 13 07:33:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1939KUC874:3"""), - ], ) entry( @@ -1260,9 +1213,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA414-418:2"""), - ], ) entry( @@ -1345,9 +1295,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965TSA1805-1809:3"""), - ], ) entry( @@ -1430,9 +1377,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978SIM227:2"""), - ], ) entry( @@ -1515,9 +1459,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978SIM227:1"""), - ], ) entry( @@ -1603,9 +1544,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:32:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980HUY/RIG253:1"""), - ], ) entry( @@ -1691,9 +1629,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:32:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980HUY/RIG253:2"""), - ], ) entry( @@ -1777,9 +1712,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:32:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971COC/FRE1661:1"""), - ], ) entry( @@ -1863,9 +1795,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:32:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977HUY/LUY283:3"""), - ], ) entry( @@ -1949,9 +1878,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 07:32:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1951ROW/STE198-213:1"""), - ], ) entry( @@ -2036,9 +1962,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 07:32:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1932VAU3863-3876:1"""), - ], ) entry( @@ -2120,9 +2043,6 @@ PrIMe Reaction: r00004731 Uncertainty: 3.1600001 """, - history = [ - ("Fri Jul 13 07:32:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977HUY/LUY283:1"""), - ], ) entry( @@ -2207,9 +2127,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:32:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BAR/PAR2404:1"""), - ], ) entry( @@ -2293,9 +2210,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:32:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965TSA1805-1809:1"""), - ], ) entry( @@ -2375,9 +2289,6 @@ PrIMe Reaction: r00004731 Bath gas: 4-Vinylcyclohexene """, - history = [ - ("Fri Jul 13 07:32:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1952DUN/JAN1644-1645:1"""), - ], ) entry( @@ -2458,9 +2369,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Fri Jul 13 07:33:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1936KIS/LAC123-133:2"""), - ], ) entry( @@ -2549,9 +2457,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ROB/TSA5363-5367:4"""), - ], ) entry( @@ -2641,9 +2546,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986VAN/BOO537:1"""), - ], ) entry( @@ -2734,9 +2636,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975HUY/NGO775:1"""), - ], ) entry( @@ -2826,9 +2725,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986VAN/BOO537:2"""), - ], ) entry( @@ -2919,9 +2815,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975HUY/NGO775:2"""), - ], ) entry( @@ -3011,9 +2904,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984HUY/POP93:3"""), - ], ) entry( @@ -3104,9 +2994,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974DEB/HUY545:1"""), - ], ) entry( @@ -3193,9 +3080,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Tue Jul 24 15:41:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1936KIS/LAC123-133:1"""), - ], ) entry( @@ -3282,9 +3166,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Tue Jul 24 15:52:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1936KIS/LAC123-133:3"""), - ], ) entry( @@ -3373,9 +3254,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Fri Jul 13 07:33:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976HUY/PAT641:3"""), - ], ) entry( @@ -3473,9 +3351,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990OND/ZIM547-550:1"""), - ], ) entry( @@ -3573,9 +3448,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:34:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990OND/ZIM547-550:2"""), - ], ) entry( @@ -3668,9 +3540,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:35:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982HUY/HUB251:1"""), - ], ) entry( @@ -3764,9 +3633,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:35:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982HUY/HUB259:1"""), - ], ) entry( @@ -3863,9 +3729,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:35:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986VAN/BOO537:7"""), - ], ) entry( @@ -3962,9 +3825,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:35:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986VAN/BOO537:8"""), - ], ) entry( @@ -4061,9 +3921,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:35:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984HUY/POP93:1"""), - ], ) entry( @@ -4157,9 +4014,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 15:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982HUY/HUB259:3"""), - ], ) entry( @@ -4249,9 +4103,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 16:03:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987VAN/TYB1063:2"""), - ], ) entry( @@ -4341,9 +4192,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 16:21:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987VAN/TYB1063:1"""), - ], ) entry( @@ -4446,9 +4294,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:35:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986VAN/BOO537:5"""), - ], ) entry( @@ -4551,9 +4396,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:35:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986VAN/BOO537:6"""), - ], ) entry( @@ -4656,9 +4498,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 07:35:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984HUY/POP93:7"""), - ], ) entry( @@ -4760,9 +4599,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 16:10:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971DEM/HUY1397:3"""), - ], ) entry( @@ -4863,9 +4699,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 16:13:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971DEM/HUY1397:4"""), - ], ) entry( @@ -4967,8 +4800,5 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 16:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971DEM/HUY1397:2"""), - ], ) diff --git a/input/kinetics/families/Diels_alder_addition/depository.py b/input/kinetics/families/Diels_alder_addition/depository.py index 8d51097269..ff134d8f68 100644 --- a/input/kinetics/families/Diels_alder_addition/depository.py +++ b/input/kinetics/families/Diels_alder_addition/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index 25670b60ed..6fcfca68cc 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -23,18 +23,13 @@ entry( index = 1, label = "diene_out", - group = "OR{diene_unsub_unsub_out, diene_unsub_monosub_out, diene_unsub_disub_out, diene_monosub_monosub_out, diene_monosub_disub_out, diene_disub_disub_out}", + group = "OR{diene_unsub_unsub_out, diene_unsub_monosub_out, diene_unsub_disub_out, diene_monosub_monosub_out, diene_monosub_disub_out, diene_disub_disub_out, diene_5ring_out}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46,16 +41,11 @@ 2 *5 Cd 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67,20 +57,99 @@ 2 *2 Cd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 4, + label = "diene_5ring_out", + group = +""" +1 *3 Cd 0 {2,D} {5,S} {6,S} +2 *4 Cd 0 {1,D} {3,S} +3 *5 Cd 0 {2,S} {4,D} +4 *6 Cd 0 {3,D} {6,S} {7,S} +5 *7 R 0 {1,S} +6 *8 C 0 {1,S} {4,S} +7 *9 R 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "diene_5ring_H_H_out", + group = +""" +1 *3 Cd 0 {2,D} {5,S} {6,S} +2 *4 Cd 0 {1,D} {3,S} +3 *5 Cd 0 {2,S} {4,D} +4 *6 Cd 0 {3,D} {6,S} {7,S} +5 *7 H 0 {1,S} +6 *8 C 0 {1,S} {4,S} +7 *9 H 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "diene_5ring_H_Nd_out", + group = +""" +1 *3 Cd 0 {2,D} {5,S} {6,S} +2 *4 Cd 0 {1,D} {3,S} +3 *5 Cd 0 {2,S} {4,D} +4 *6 Cd 0 {3,D} {6,S} {7,S} +5 *7 H 0 {1,S} +6 *8 C 0 {1,S} {4,S} +7 *9 {Cs,O} 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "diene_5ring_Nd_Nd_out", + group = +""" +1 *3 Cd 0 {2,D} {5,S} {6,S} +2 *4 Cd 0 {1,D} {3,S} +3 *5 Cd 0 {2,S} {4,D} +4 *6 Cd 0 {3,D} {6,S} {7,S} +5 *7 {Cs,O} 0 {1,S} +6 *8 C 0 {1,S} {4,S} +7 *9 {Cs,O} 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 8, label = "diene_unsub_unsub_out", group = """ @@ -94,16 +163,11 @@ 8 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -121,16 +185,11 @@ 8 R!H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -148,20 +207,15 @@ 8 {Cs,O} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 7, + index = 11, label = "diene_unsub_monosubDe_out", group = """ @@ -175,20 +229,15 @@ 8 {Cd,Ct,Cb,CO} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 8, + index = 12, label = "diene_unsub_disub_out", group = """ @@ -202,20 +251,15 @@ 8 R!H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 9, + index = 13, label = "diene_unsub_disubNd2_out", group = """ @@ -229,20 +273,15 @@ 8 {Cs,O} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 10, + index = 14, label = "diene_unsub_disubNdDe_out", group = """ @@ -256,20 +295,15 @@ 8 {Cd,Ct,Cb,CO} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 11, + index = 15, label = "diene_unsub_disubDe2_out", group = """ @@ -283,20 +317,15 @@ 8 {Cd,Ct,Cb,CO} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 12, + index = 16, label = "diene_monosub_monosub_out", group = """ @@ -305,25 +334,20 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 R!H 0 {1,S} -7 R!H 0 {4,S} +6 *7 R!H 0 {1,S} +7 *8 R!H 0 {4,S} 8 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 13, + index = 17, label = "diene_monosubNd_monosubNd_out", group = """ @@ -332,25 +356,20 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 14, + index = 18, label = "diene_monosubNd_monosubDe_out", group = """ @@ -359,25 +378,20 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cd,Ct,Cb,CO} 0 {4,S} 8 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 15, + index = 19, label = "diene_monosubDe_monosubDe_out", group = """ @@ -386,25 +400,20 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {4,S} +6 *7 {Cd,Ct,Cb,CO} 0 {1,S} +7 *8 {Cd,Ct,Cb,CO} 0 {4,S} 8 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 16, + index = 20, label = "diene_monosub_disub_out", group = """ @@ -413,25 +422,20 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 R!H 0 {1,S} -7 R!H 0 {4,S} -8 R!H 0 {4,S} +6 *7 R!H 0 {1,S} +7 *8 R!H 0 {4,S} +8 *9 R!H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 17, + index = 21, label = "diene_monosubNd_disubNd2_out", group = """ @@ -440,25 +444,20 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} +8 *9 {Cs,O} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 18, + index = 22, label = "diene_monosubNd_disubNdDe_out", group = """ @@ -467,25 +466,20 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} +8 *9 {Cd,Ct,Cb,CO} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 19, + index = 23, label = "diene_monosubNd_disubDe2_out", group = """ @@ -494,25 +488,20 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cd,Ct,Cb,CO} 0 {4,S} +8 *9 {Cd,Ct,Cb,CO} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 20, + index = 24, label = "diene_monosubDe_disubNd2_out", group = """ @@ -521,25 +510,20 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cs,O} 0 {4,S} +6 *7 {Cd,Ct,Cb,CO} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} +8 *9 {Cs,O} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 21, + index = 25, label = "diene_monosubDe_disubNdDe_out", group = """ @@ -548,25 +532,20 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +6 *7 {Cd,Ct,Cb,CO} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} +8 *9 {Cd,Ct,Cb,CO} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 22, + index = 26, label = "diene_monosubDe_disubDe2_out", group = """ @@ -575,133 +554,108 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +6 *7 {Cd,Ct,Cb,CO} 0 {1,S} +7 *8 {Cd,Ct,Cb,CO} 0 {4,S} +8 *9 {Cd,Ct,Cb,CO} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 23, + index = 27, label = "diene_disub_disub_out", group = """ -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 R!H 0 {1,S} -6 R!H 0 {1,S} -7 R!H 0 {4,S} -8 R!H 0 {4,S} +1 *3 Cd 0 {2,D} {5,S} {6,S} +2 *4 Cd 0 {1,D} {3,S} +3 *5 Cd 0 {2,S} {4,D} +4 *6 Cd 0 {3,D} {7,S} {8,S} +5 *7 R!H 0 {1,S} +6 *8 R!H 0 {1,S} +7 *9 R!H 0 {4,S} +8 *10 R!H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 24, + index = 28, label = "diene_disubNd2_disubNd2_out", group = """ -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 {Cs,O} 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cs,O} 0 {4,S} +1 *3 Cd 0 {2,D} {5,S} {6,S} +2 *4 Cd 0 {1,D} {3,S} +3 *5 Cd 0 {2,S} {4,D} +4 *6 Cd 0 {3,D} {7,S} {8,S} +5 *7 {Cs,O} 0 {1,S} +6 *8 {Cs,O} 0 {1,S} +7 *9 {Cs,O} 0 {4,S} +8 *10 {Cs,O} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 25, + index = 29, label = "diene_disubNd2_disubDe_out", group = """ -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 {Cs,O} 0 {1,S} -6 {Cs,O} 0 {1,S} -7 R!H 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +1 *3 Cd 0 {2,D} {5,S} {6,S} +2 *4 Cd 0 {1,D} {3,S} +3 *5 Cd 0 {2,S} {4,D} +4 *6 Cd 0 {3,D} {7,S} {8,S} +5 *7 {Cs,O} 0 {1,S} +6 *8 {Cs,O} 0 {1,S} +7 *9 R!H 0 {4,S} +8 *10 {Cd,Ct,Cb,CO} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 26, + index = 30, label = "diene_disubDe_disubDe_out", group = """ -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 R!H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 R!H 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +1 *3 Cd 0 {2,D} {5,S} {6,S} +2 *4 Cd 0 {1,D} {3,S} +3 *5 Cd 0 {2,S} {4,D} +4 *6 Cd 0 {3,D} {7,S} {8,S} +5 *7 R!H 0 {1,S} +6 *8 {Cd,Ct,Cb,CO} 0 {1,S} +7 *9 R!H 0 {4,S} +8 *10 {Cd,Ct,Cb,CO} 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 27, + index = 31, label = "diene_in_2H", group = """ @@ -711,16 +665,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -734,16 +683,11 @@ 4 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -757,16 +701,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -780,16 +719,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -803,16 +737,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -826,16 +755,11 @@ 4 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -849,16 +773,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -872,16 +791,11 @@ 4 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -895,16 +809,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -920,16 +829,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -945,16 +849,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -970,16 +869,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -995,16 +889,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1020,16 +909,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1045,16 +929,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1070,16 +949,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1095,16 +969,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1120,16 +989,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1145,16 +1009,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1170,16 +1029,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1195,16 +1049,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1220,16 +1069,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1245,16 +1089,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1270,16 +1109,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1295,16 +1129,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1320,16 +1149,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1345,16 +1169,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1370,16 +1189,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1395,16 +1209,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1420,16 +1229,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1445,16 +1249,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1470,16 +1269,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1495,16 +1289,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1520,16 +1309,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1545,16 +1329,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1570,16 +1349,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1595,16 +1369,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1620,16 +1389,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1645,16 +1409,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1670,16 +1429,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1695,16 +1449,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1720,16 +1469,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1745,16 +1489,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1770,16 +1509,11 @@ 6 R!H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1795,16 +1529,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1820,16 +1549,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1845,16 +1569,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1870,16 +1589,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1895,16 +1609,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1920,16 +1629,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1945,16 +1649,11 @@ 6 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1970,16 +1669,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1995,21 +1689,20 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( """ L1: diene_out + L2: diene_5ring_out + L3: diene_5ring_H_H_out + L3: diene_5ring_H_Nd_out + L3: diene_5ring_Nd_Nd_out L2: diene_unsub_unsub_out L2: diene_unsub_monosub_out L3: diene_unsub_monosubNd_out @@ -2105,8 +1798,6 @@ u""" """, - history = [ - ], ) forbidden( @@ -2123,7 +1814,5 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/Diels_alder_addition/rules.py b/input/kinetics/families/Diels_alder_addition/rules.py index 45b7ca9780..fca7cf1aa8 100644 --- a/input/kinetics/families/Diels_alder_addition/rules.py +++ b/input/kinetics/families/Diels_alder_addition/rules.py @@ -6,12 +6,10 @@ longDesc = u""" """ -recommended = True - entry( index = 589, label = "diene_out;diene_in;ene", - group1 = "OR{diene_unsub_unsub_out, diene_unsub_monosub_out, diene_unsub_disub_out, diene_monosub_monosub_out, diene_monosub_disub_out, diene_disub_disub_out}", + group1 = "OR{diene_unsub_unsub_out, diene_unsub_monosub_out, diene_unsub_disub_out, diene_monosub_monosub_out, diene_monosub_disub_out, diene_disub_disub_out, diene_5ring_out}", group2 = """ 1 *4 Cd 0 {2,S} @@ -30,17 +28,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""default""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81,8 +74,6 @@ Tmin = (464, 'K'), Tmax = (557, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [198]""", longDesc = @@ -92,9 +83,6 @@ Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.59 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -135,8 +123,6 @@ Tmin = (464, 'K'), Tmax = (557, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [198]""", longDesc = @@ -146,9 +132,6 @@ Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.59 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -189,8 +172,6 @@ Tmin = (515, 'K'), Tmax = (572, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = @@ -200,9 +181,6 @@ Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -243,8 +221,6 @@ Tmin = (515, 'K'), Tmax = (572, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = @@ -254,9 +230,6 @@ Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -297,8 +270,6 @@ Tmin = (1000, 'K'), Tmax = (1180, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Simmie [199]""", longDesc = @@ -308,9 +279,6 @@ Data derived from fitting to a complex mechanism. Excitation: thermal. Analysis: GC. Presure 2.50 atm """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -351,8 +319,6 @@ Tmin = (1000, 'K'), Tmax = (1180, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Simmie [199]""", longDesc = @@ -362,9 +328,6 @@ Data derived from fitting to a complex mechanism. Excitation: thermal. Analysis: GC. Presure 2.50 atm """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -405,8 +368,6 @@ Tmin = (492, 'K'), Tmax = (606, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = @@ -416,9 +377,6 @@ Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -459,20 +417,15 @@ Tmin = (492, 'K'), Tmax = (606, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = u""" -[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. -CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl - +[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. +CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl + Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -485,8 +438,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -513,20 +466,15 @@ Tmin = (450, 'K'), Tmax = (592, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [109]""", longDesc = u""" -[109] Huybrechts, G.; Rigaux, D.; Vankeerberghen, J.; Van Mele, B. Int. J. Chem. Kinet. 1980, 12, 253. -1,3-cyclohexadiene + C2H4 --> bicyclo[2.2.2]oct-2-ene - +[109] Huybrechts, G.; Rigaux, D.; Vankeerberghen, J.; Van Mele, B. Int. J. Chem. Kinet. 1980, 12, 253. +1,3-cyclohexadiene + C2H4 --> bicyclo[2.2.2]oct-2-ene + Absolute value measured directly using thermal excitation technique and GC. Pressure 0.05-0.25 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -539,8 +487,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -567,20 +515,15 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) - +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) + Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -593,8 +536,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -621,8 +564,6 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [108]""", longDesc = @@ -632,9 +573,6 @@ Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -647,8 +585,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -675,20 +613,15 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + 1-C4H8 --> bicyclo[2.2.2]oct-2-ene,5-ETHYL-(1alpha, 4alpha, 5beta) - +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + 1-C4H8 --> bicyclo[2.2.2]oct-2-ene,5-ETHYL-(1alpha, 4alpha, 5beta) + Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -701,8 +634,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -729,8 +662,6 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [108]""", longDesc = @@ -740,9 +671,6 @@ Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -755,8 +683,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -783,20 +711,15 @@ Tmin = (488, 'K'), Tmax = (600, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + (CH3)2CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-(1-METHYLETHYL)-(1alpha, 4alpha, 5beta) - +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + (CH3)2CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-(1-METHYLETHYL)-(1alpha, 4alpha, 5beta) + Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -809,8 +732,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -837,20 +760,15 @@ Tmin = (486, 'K'), Tmax = (600, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + (CH3)2CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-(1-METHYLETHYL)-(1alpha, 4alpha, 5alpha) - +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + (CH3)2CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-(1-METHYLETHYL)-(1alpha, 4alpha, 5alpha) + Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -863,8 +781,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -891,8 +809,6 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [108]""", longDesc = @@ -902,9 +818,6 @@ Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -917,8 +830,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -945,20 +858,15 @@ Tmin = (379, 'K'), Tmax = (581, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Van Mele et al [110]""", longDesc = u""" -[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. -1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) - +[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. +1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) + Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -971,8 +879,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -999,8 +907,6 @@ Tmin = (379, 'K'), Tmax = (581, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Van Mele et al [110]""", longDesc = @@ -1010,9 +916,6 @@ Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1025,8 +928,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -1053,8 +956,6 @@ Tmin = (437, 'K'), Tmax = (526, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [111]""", longDesc = @@ -1064,9 +965,6 @@ Absolute value measured directly using thermal excitation technique and GC. Pressure 0.15-0.64 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1079,8 +977,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -1107,8 +1005,6 @@ Tmin = (437, 'K'), Tmax = (526, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Huybrechts et al. [111]""", longDesc = @@ -1118,9 +1014,6 @@ Absolute value measured directly using thermal excitation technique and GC. Pressure 0.15-0.64 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1133,8 +1026,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -1161,20 +1054,15 @@ Tmin = (379, 'K'), Tmax = (581, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Van Mele et al [110]""", longDesc = u""" -[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. -1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) - +[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. +1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) + Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1187,8 +1075,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -1215,8 +1103,6 @@ Tmin = (352, 'K'), Tmax = (423, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Benford et al [200]""", longDesc = @@ -1226,9 +1112,6 @@ Absolute value measured directly using thermal excitation technique and mass spectrometry. Pressure 0.20-0.97 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1241,8 +1124,8 @@ 3 *5 Cd 0 {2,S} {4,D} 4 *6 Cd 0 {3,D} {7,S} {8,S} 5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} 8 H 0 {4,S} """, group2 = @@ -1269,8 +1152,6 @@ Tmin = (352, 'K'), Tmax = (423, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Benford et al [200]""", longDesc = @@ -1280,8 +1161,49 @@ Absolute value measured directly using thermal excitation technique and mass spectrometry. Pressure 0.20-0.97 atm. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 614, + label = "diene_5ring_Nd_Nd_out;diene_in_2H;ene_HNd_HNd", + group1 = +""" +1 *3 Cd 0 {2,D} {5,S} {6,S} +2 *4 Cd 0 {1,D} {3,S} +3 *5 Cd 0 {2,S} {4,D} +4 *6 Cd 0 {3,D} {6,S} {7,S} +5 *7 {Cs,O} 0 {1,S} +6 *8 C 0 {1,S} {4,S} +7 *9 {Cs,O} 0 {4,S} +""", + group2 = +""" +1 *4 Cd 0 {2,S} {3,S} +2 *5 Cd 0 {1,S} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3.24E-01, 'cm^3/(mol*s)'), + n = 3.05, + alpha = 0, + E0 = (24.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 3, + shortDesc = u"""A.G. Vandeputte""", + longDesc = +u""" +""", ) diff --git a/input/kinetics/families/Diels_alder_addition/training.py b/input/kinetics/families/Diels_alder_addition/training.py index 1e3f61699e..5fd3661ac1 100644 --- a/input/kinetics/families/Diels_alder_addition/training.py +++ b/input/kinetics/families/Diels_alder_addition/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/Disproportionation/NIST.py b/input/kinetics/families/Disproportionation/NIST.py index 5eeff49f29..1b3d991a4f 100644 --- a/input/kinetics/families/Disproportionation/NIST.py +++ b/input/kinetics/families/Disproportionation/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "1986TSA/HAM1087:46", @@ -65,9 +63,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002190/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:09:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:46"""), - ], ) entry( @@ -124,9 +119,6 @@ The authors calculated the potential energy surface at several levels of theory, up to UQCISD(T)/aug-cc-pVTZ//UQCISD/cc-pVDZ, and then used canonical variational transition-state theory to calculate the rate constants. At the highest level of theory employed the rate constants are within a factor of about 2.5 of the experimental values, while deviations are much larger (ca 10x at low and high T) at lower levels of theory. The kinetic isotope effect is also calculated. """, - history = [ - ("Thu Jul 12 23:16:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/ZHA9474-9480:1"""), - ], ) entry( @@ -186,9 +178,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001361/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 23:08:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981TSU/HAS61:1"""), - ], ) entry( @@ -249,9 +238,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 23:08:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988NES/PAY4030:1"""), - ], ) entry( @@ -312,9 +298,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 23:08:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988NES/PAY4030:2"""), - ], ) entry( @@ -375,9 +358,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 23:08:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988GRO/RIE4028:1"""), - ], ) entry( @@ -439,9 +419,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 23:08:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981VAN/VAN473:4"""), - ], ) entry( @@ -501,9 +478,6 @@ Uncertainty: 5.0 Bath gas: Ar """, - history = [ - ("Thu Jul 12 23:08:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987OLS/OLS4160:1"""), - ], ) entry( @@ -571,9 +545,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010110/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:12:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:91"""), - ], ) entry( @@ -650,9 +621,6 @@ Analytical technique: Vis-UV absorption Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 23:13:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1951IVI/STE25:2"""), - ], ) entry( @@ -708,9 +676,6 @@ u""" PrIMe Reaction: r00010588 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ORL/TYN4657-4689:3"""), - ], ) entry( @@ -766,9 +731,6 @@ PrIMe Reaction: r00010588 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:129"""), - ], ) entry( @@ -823,9 +785,6 @@ u""" PrIMe Reaction: r00010588 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:269"""), - ], ) entry( @@ -881,9 +840,6 @@ u""" PrIMe Reaction: r00010588 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:213"""), - ], ) entry( @@ -939,9 +895,6 @@ u""" PrIMe Reaction: r00010588 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK99-111:1"""), - ], ) entry( @@ -997,9 +950,6 @@ PrIMe Reaction: r00010588 Uncertainty: 1.5 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DEM/SAN:251"""), - ], ) entry( @@ -1056,9 +1006,6 @@ PrIMe Reaction: r00010588 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:65"""), - ], ) entry( @@ -1115,9 +1062,6 @@ PrIMe Reaction: r00010588 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:118"""), - ], ) entry( @@ -1173,9 +1117,6 @@ u""" PrIMe Reaction: r00010588 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:181"""), - ], ) entry( @@ -1232,9 +1173,6 @@ PrIMe Reaction: r00010588 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:108"""), - ], ) entry( @@ -1291,9 +1229,6 @@ PrIMe Reaction: r00010588 Uncertainty: 1.35 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:5"""), - ], ) entry( @@ -1350,9 +1285,6 @@ PrIMe Reaction: r00010588 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:151"""), - ], ) entry( @@ -1407,9 +1339,6 @@ PrIMe Reaction: r00010588 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:130"""), - ], ) entry( @@ -1470,9 +1399,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989BAL/POR483-488:2"""), - ], ) entry( @@ -1533,9 +1459,6 @@ Excitation technique: Thermal Analytical technique: Chemiluminescence """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988ZAS/MUK244:6"""), - ], ) entry( @@ -1596,9 +1519,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987ZEL403-407:2"""), - ], ) entry( @@ -1659,9 +1579,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987WAN/OLD4653:1"""), - ], ) entry( @@ -1722,9 +1639,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985LOR/RHA341:1"""), - ], ) entry( @@ -1786,9 +1700,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982GUT/SAN66:2"""), - ], ) entry( @@ -1850,9 +1761,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980COX/DER149:1"""), - ], ) entry( @@ -1914,9 +1822,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT/ROB1045:1"""), - ], ) entry( @@ -1978,9 +1883,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT/RAT1183:3"""), - ], ) entry( @@ -2043,9 +1945,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAR/BEN31:3"""), - ], ) entry( @@ -2104,9 +2003,6 @@ PrIMe Reaction: r00010588 Bath gas: O2 """, - history = [ - ("Thu Jul 12 23:14:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980MOS/POL315:2"""), - ], ) entry( @@ -2173,9 +2069,6 @@ PrIMe Reaction: r00011408 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 23:18:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:43"""), - ], ) entry( @@ -2247,9 +2140,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:18:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983AYR/BAC83-104:1"""), - ], ) entry( @@ -2320,9 +2210,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:18:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981AYR/BAC897:1"""), - ], ) entry( @@ -2389,9 +2276,6 @@ PrIMe Reaction: r00011408 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011408/rk00000003.xml """, - history = [ - ("Thu Jul 12 23:18:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BAC409-418:1"""), - ], ) entry( @@ -2452,9 +2336,6 @@ PrIMe Reaction: r00013871 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 23:19:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:209"""), - ], ) entry( @@ -2515,9 +2396,6 @@ PrIMe Reaction: r00013871 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 23:19:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:221"""), - ], ) entry( @@ -2578,9 +2456,6 @@ PrIMe Reaction: r00013871 Uncertainty: 1.5 """, - history = [ - ("Thu Jul 12 23:19:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:249"""), - ], ) entry( @@ -2639,9 +2514,6 @@ PrIMe Reaction: r00013871 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 23:19:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:187"""), - ], ) entry( @@ -2705,9 +2577,6 @@ Analytical technique: Mass spectrometry Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 23:19:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993DOB/BEN8798-8809:5"""), - ], ) entry( @@ -2770,9 +2639,6 @@ PrIMe Reaction: r00013871 Bath gas: N2 """, - history = [ - ("Thu Jul 12 23:19:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990BOZ/DEA3313-3317:2"""), - ], ) entry( @@ -2838,9 +2704,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:19:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987MCA/WAL1509:2"""), - ], ) entry( @@ -2902,9 +2765,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013871/rk00000007.xml Uncertainty: 1.38 """, - history = [ - ("Thu Jul 12 23:19:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAK/BAL291:23"""), - ], ) entry( @@ -2974,10 +2834,6 @@ Miller and Klippenstein, IJCK 33, 654 (2001) DeSain et al, Farad. Disc. 119, 101 (2001) """, - history = [ - ("Thu Jul 12 23:19:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003DES/KLI4415-4427:2"""), - ("Wed Jul 18 13:27:00 2012","Sean Troiano ","action","""Removed invalid pressure range according to http://pubs.acs.org/doi/abs/10.1021/jp0221946"""), - ], ) entry( @@ -3040,9 +2896,6 @@ PrIMe Reaction: r00013871 Bath gas: N2 """, - history = [ - ("Thu Jul 12 23:19:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980BAL/PIC2374:1"""), - ], ) entry( @@ -3105,9 +2958,6 @@ PrIMe Reaction: r00013871 Bath gas: Ar """, - history = [ - ("Thu Jul 12 23:19:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971COO/WIL757:4"""), - ], ) entry( @@ -3167,9 +3017,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00017303/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Wed Jul 25 13:45:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:209"""), - ], ) entry( @@ -3247,9 +3094,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009800/rk00000004.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 23:10:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:73"""), - ], ) entry( @@ -3323,9 +3167,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010098/rk00000003.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 23:11:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:111"""), - ], ) entry( @@ -3402,9 +3243,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:11:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985KOR/TRU1068:1"""), - ], ) entry( @@ -3478,9 +3316,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010099/rk00000004.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 23:11:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:112"""), - ], ) entry( @@ -3554,9 +3389,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010099/rk00000004.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:11:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:6"""), - ], ) entry( @@ -3628,9 +3460,6 @@ u""" PrIMe Reaction: r00010099 """, - history = [ - ("Thu Jul 12 23:11:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BAC409-418:2"""), - ], ) entry( @@ -3696,9 +3525,6 @@ Reaction potential energy surface was studied using quantum chemistry, product pathways were analyzed, and rate constants were calculated using QRRK / master equation method. Rate constants were calculated for a wide range of temperatures; Arrhenius expressions for the pressure of 1 atm are given in a table in the Supplementary Data (online). """, - history = [ - ("Thu Jul 12 23:12:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005LEE/BOZ1015-1022:3"""), - ], ) entry( @@ -3771,9 +3597,6 @@ PrIMe Reaction: r00010195 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:12:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:7"""), - ], ) entry( @@ -3846,9 +3669,6 @@ PrIMe Reaction: r00010195 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010195/rk00000004.xml """, - history = [ - ("Thu Jul 12 23:12:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BAC409-418:3"""), - ], ) entry( @@ -3914,9 +3734,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010209/rk00000003.xml Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 23:13:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:120"""), - ], ) entry( @@ -3988,9 +3805,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:13:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988GUL/WAL401:2"""), - ], ) entry( @@ -4066,10 +3880,6 @@ Miller and Klippenstein, IJCK 33, 654 (2001) DeSain et al, Farad. Disc. 119, 101 (2001) """, - history = [ - ("Thu Jul 12 23:13:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003DES/KLI4415-4427:5"""), - ("Wed Jul 18 13:27:00 2012","Sean Troiano ","action","""Removed invalid pressure range according to http://pubs.acs.org/doi/abs/10.1021/jp0221946"""), - ], ) entry( @@ -4143,9 +3953,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010524/rk00000002.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:13:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:8"""), - ], ) entry( @@ -4211,9 +4018,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010543/rk00000007.xml Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 23:13:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:127"""), - ], ) entry( @@ -4289,10 +4093,6 @@ Miller and Klippenstein, IJCK 33, 654 (2001) DeSain et al, Farad. Disc. 119, 101 (2001) """, - history = [ - ("Thu Jul 12 23:13:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003DES/KLI4415-4427:8"""), - ("Wed Jul 18 13:27:00 2012","Sean Troiano ","action","""Removed invalid pressure range according to http://pubs.acs.org/doi/abs/10.1021/jp0221946"""), - ], ) entry( @@ -4354,9 +4154,6 @@ PrIMe Reaction: r00010641 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 23:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:130"""), - ], ) entry( @@ -4417,9 +4214,6 @@ u""" PrIMe Reaction: r00010641 """, - history = [ - ("Thu Jul 12 23:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:275"""), - ], ) entry( @@ -4481,9 +4275,6 @@ u""" PrIMe Reaction: r00010641 """, - history = [ - ("Thu Jul 12 23:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:219"""), - ], ) entry( @@ -4545,9 +4336,6 @@ u""" PrIMe Reaction: r00010641 """, - history = [ - ("Thu Jul 12 23:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK99-111:2"""), - ], ) entry( @@ -4609,9 +4397,6 @@ PrIMe Reaction: r00010641 Uncertainty: 1.5 """, - history = [ - ("Thu Jul 12 23:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DEM/SAN:257"""), - ], ) entry( @@ -4674,9 +4459,6 @@ PrIMe Reaction: r00010641 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 23:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:123"""), - ], ) entry( @@ -4738,9 +4520,6 @@ u""" PrIMe Reaction: r00010641 """, - history = [ - ("Thu Jul 12 23:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:187"""), - ], ) entry( @@ -4803,9 +4582,6 @@ PrIMe Reaction: r00010641 Uncertainty: 1.55 """, - history = [ - ("Thu Jul 12 23:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:11"""), - ], ) entry( @@ -4872,9 +4648,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 23:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990HAR/KAR639-645:1"""), - ], ) entry( @@ -4941,9 +4714,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985ZAB/HEI455:2"""), - ], ) entry( @@ -5011,9 +4781,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 23:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982GUT/SAN66:3"""), - ], ) entry( @@ -5079,9 +4846,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011080/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 23:18:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982NAT/BHA834:4"""), - ], ) entry( @@ -5145,9 +4909,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010133/rk00000002.xml Rate constant is an upper limit. """, - history = [ - ("Tue Jul 24 17:09:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:108"""), - ], ) entry( @@ -5226,9 +4987,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (9.977) found and ignored """, - history = [ - ("Thu Jul 12 23:10:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979EVA/WAL1458:2"""), - ], ) entry( @@ -5304,9 +5062,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010092/rk00000002.xml Uncertainty: 2.5 """, - history = [ - ("Thu Jul 12 23:10:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:78"""), - ], ) entry( @@ -5383,9 +5138,6 @@ PrIMe Reaction: r00010092 Bath gas: CH3CH=CH2 """, - history = [ - ("Thu Jul 12 23:10:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996BAR/MAR829-847:8"""), - ], ) entry( @@ -5465,9 +5217,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010094/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:10:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:80"""), - ], ) entry( @@ -5547,9 +5296,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010095/rk00000002.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:10:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:81"""), - ], ) entry( @@ -5630,9 +5376,6 @@ PrIMe Reaction: r00010095 Bath gas: CH3CH=CH2 """, - history = [ - ("Thu Jul 12 23:10:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996BAR/MAR829-847:9"""), - ], ) entry( @@ -5712,9 +5455,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010095/rk00000002.xml Uncertainty: 2.5 """, - history = [ - ("Thu Jul 12 23:10:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:21"""), - ], ) entry( @@ -5797,9 +5537,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:10:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973SIM/BAC2934:1"""), - ], ) entry( @@ -5880,9 +5617,6 @@ PrIMe Reaction: r00010095 Bath gas: CH3CH=CH2 """, - history = [ - ("Thu Jul 12 23:10:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996BAR/MAR829-847:5"""), - ], ) entry( @@ -5960,9 +5694,6 @@ u""" PrIMe Reaction: r00010095 """, - history = [ - ("Thu Jul 12 23:10:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BAC409-418:4"""), - ], ) entry( @@ -6042,9 +5773,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010105/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:11:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:87"""), - ], ) entry( @@ -6124,9 +5852,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010106/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:11:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:88"""), - ], ) entry( @@ -6207,9 +5932,6 @@ PrIMe Reaction: r00010106 Bath gas: CH3CH=CH2 """, - history = [ - ("Thu Jul 12 23:11:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996BAR/MAR829-847:10"""), - ], ) entry( @@ -6289,9 +6011,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010106/rk00000001.xml Uncertainty: 2.5 """, - history = [ - ("Thu Jul 12 23:12:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:22"""), - ], ) entry( @@ -6372,9 +6091,6 @@ PrIMe Reaction: r00010106 Bath gas: CH3CH=CH2 """, - history = [ - ("Thu Jul 12 23:12:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996BAR/MAR829-847:6"""), - ], ) entry( @@ -6442,9 +6158,6 @@ PrIMe Reaction: r00012573 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 23:18:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:132"""), - ], ) entry( @@ -6512,9 +6225,6 @@ u""" PrIMe Reaction: r00012573 """, - history = [ - ("Thu Jul 12 23:18:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:289"""), - ], ) entry( @@ -6582,9 +6292,6 @@ u""" PrIMe Reaction: r00012573 """, - history = [ - ("Thu Jul 12 23:18:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK99-111:3"""), - ], ) entry( @@ -6652,9 +6359,6 @@ u""" PrIMe Reaction: r00012573 """, - history = [ - ("Thu Jul 12 23:18:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:275"""), - ], ) entry( @@ -6723,9 +6427,6 @@ PrIMe Reaction: r00012573 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 23:18:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:193"""), - ], ) entry( @@ -6794,9 +6495,6 @@ PrIMe Reaction: r00012573 Uncertainty: 1.55 """, - history = [ - ("Thu Jul 12 23:18:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:17"""), - ], ) entry( @@ -6870,9 +6568,6 @@ Excitation technique: Direct photolysis Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 23:18:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985BAL/NEL323:5"""), - ], ) entry( @@ -6948,9 +6643,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012779/rk00000003.xml Bath gas: N2 """, - history = [ - ("Thu Jul 12 23:19:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978BAK/BAL2229:6"""), - ], ) entry( @@ -7019,9 +6711,6 @@ Pressure dependence: None reported Note: Invalid activation energy uncertainty (4.157) found and ignored """, - history = [ - ("Thu Jul 12 23:20:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:131"""), - ], ) entry( @@ -7090,9 +6779,6 @@ PrIMe Reaction: r00013958 Uncertainty: 1.3 """, - history = [ - ("Thu Jul 12 23:20:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:19"""), - ], ) entry( @@ -7166,9 +6852,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:20:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985ZAB/HEI477:2"""), - ], ) entry( @@ -7254,9 +6937,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Tue Jul 24 17:13:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978ARR/KIR3016:1"""), - ], ) entry( @@ -7342,9 +7022,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009781/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:10:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:74"""), - ], ) entry( @@ -7430,9 +7107,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009782/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:10:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:75"""), - ], ) entry( @@ -7518,9 +7192,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010124/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 23:12:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:103"""), - ], ) entry( @@ -7606,9 +7277,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010125/rk00000001.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 23:12:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:104"""), - ], ) entry( @@ -7682,9 +7350,6 @@ PrIMe Reaction: r00013972 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 23:20:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:133"""), - ], ) entry( @@ -7759,9 +7424,6 @@ PrIMe Reaction: r00013972 Uncertainty: 1.3200001 """, - history = [ - ("Thu Jul 12 23:20:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:20"""), - ], ) entry( @@ -7841,9 +7503,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:20:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987MOR/HEI2641:1"""), - ], ) entry( @@ -7918,9 +7577,6 @@ PrIMe Reaction: r00013994 Uncertainty: 1.3200001 """, - history = [ - ("Thu Jul 12 23:21:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:21"""), - ], ) entry( @@ -8000,9 +7656,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:21:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985ZAB/HEI503:2"""), - ], ) entry( @@ -8098,9 +7751,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:09:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DOU/PER1597-1627:2"""), - ], ) entry( @@ -8196,9 +7846,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 23:09:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DOU/PER1597-1627:3"""), - ], ) entry( @@ -8297,8 +7944,5 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Tue Jul 24 17:23:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960KER/TRO1602:5"""), - ], ) diff --git a/input/kinetics/families/Disproportionation/depository.py b/input/kinetics/families/Disproportionation/depository.py index 8898991649..745c935959 100644 --- a/input/kinetics/families/Disproportionation/depository.py +++ b/input/kinetics/families/Disproportionation/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index 45a5b2c2a2..e9e272795d 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -22,18 +22,13 @@ entry( index = 1, label = "Y_rad_birad_trirad_quadrad", - group = "OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", + group = "OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad, H_rad}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41,21 +36,16 @@ label = "XH_Rrad", group = """ -1 *2 R!H 0 {2,S} {3,S} -2 *3 R!H 1 {1,S} +1 *2 R!H 0 {2,{S,D}} {3,S} +2 *3 R!H 1 {1,{S,D}} 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66,16 +56,11 @@ 1 *1 R!H 2 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86,16 +71,11 @@ 1 *1 O 2T """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -108,16 +88,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -125,20 +100,14 @@ label = "Y_rad", group = """ -1 *1 R 1 {2,S} -2 R 0 {1,S} +1 *1 R 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -149,16 +118,11 @@ 1 *1 H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -166,20 +130,15 @@ label = "Ct_rad/Ct", group = """ -1 *1 C 1 {2,T} -2 C 0 {1,T} +1 *1 Ct 1 {2,T} +2 Ct 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -191,16 +150,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -212,16 +166,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -233,16 +182,11 @@ 2 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -254,16 +198,11 @@ 2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -275,16 +214,11 @@ 2 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -296,16 +230,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -317,16 +246,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -338,16 +262,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -359,16 +278,11 @@ 2 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -380,16 +294,11 @@ 2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -401,16 +310,11 @@ 2 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -422,16 +326,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -444,16 +343,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -466,16 +360,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -488,16 +377,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -510,16 +394,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -532,16 +411,11 @@ 3 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -554,16 +428,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -576,16 +445,11 @@ 3 {Cb,Cbf} 0 {1,B} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -598,16 +462,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -620,16 +479,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -642,16 +496,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -664,16 +513,11 @@ 3 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -686,16 +530,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -709,16 +548,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -732,16 +566,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -755,16 +584,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -778,16 +602,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -801,16 +620,11 @@ 4 Cd 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -824,16 +638,11 @@ 4 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -847,16 +656,11 @@ 4 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -870,16 +674,11 @@ 4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -893,16 +692,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -916,16 +710,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -939,16 +728,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -962,16 +746,11 @@ 4 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -985,16 +764,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1008,16 +782,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1031,16 +800,11 @@ 4 {Cs,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1054,16 +818,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1077,16 +836,11 @@ 4 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1097,19 +851,14 @@ 1 *1 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +4 {Cs,O,S,N} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1123,16 +872,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1146,16 +890,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1169,16 +908,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1192,16 +926,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1215,16 +944,11 @@ 4 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1238,16 +962,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1261,16 +980,11 @@ 4 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1284,16 +998,11 @@ 4 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1307,16 +1016,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1330,16 +1034,11 @@ 4 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1353,16 +1052,11 @@ 4 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1376,16 +1070,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1399,16 +1088,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1422,16 +1106,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1440,20 +1119,15 @@ group = """ 1 *2 Cd 0 {2,S} {3,S} -2 *3 {Cs,Cd,CO,O,S} 1 {1,S} +2 *3 {Cs,Cd,CO,O,S,N} 1 {1,S} 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1466,16 +1140,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1488,16 +1157,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1510,16 +1174,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1532,16 +1191,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1550,20 +1204,15 @@ group = """ 1 *2 CO 0 {2,S} {3,S} -2 *3 {Cs,Cd,CO,O,S} 1 {1,S} +2 *3 {Cs,Cd,CO,O,S,N} 1 {1,S} 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1576,16 +1225,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1598,16 +1242,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1620,16 +1259,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1642,16 +1276,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1660,20 +1289,15 @@ group = """ 1 *2 O 0 {2,S} {3,S} -2 *3 {Cs,Cd,CO,O,S} 1 {1,S} +2 *3 {Cs,Cd,CO,O,S,N} 1 {1,S} 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1686,16 +1310,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1708,16 +1327,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1730,16 +1344,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1752,16 +1361,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1774,16 +1378,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1796,16 +1395,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1818,16 +1412,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1840,16 +1429,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1858,22 +1442,17 @@ group = """ 1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O,S} 1 {1,S} +2 *3 {Cs,Cd,CO,O,S,N} 1 {1,S} 3 *4 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1888,16 +1467,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1912,16 +1486,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1936,16 +1505,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1960,16 +1524,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1984,16 +1543,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2002,22 +1556,17 @@ group = """ 1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O,S} 1 {1,S} +2 *3 {Cs,Cd,CO,O,S,N} 1 {1,S} 3 *4 H 0 {1,S} 4 H 0 {1,S} 5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2026,22 +1575,17 @@ group = """ 1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O,S} 1 {1,S} +2 *3 {Cs,Cd,CO,O,S,N} 1 {1,S} 3 *4 H 0 {1,S} 4 H 0 {1,S} 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2056,16 +1600,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2080,16 +1619,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2104,16 +1638,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2128,16 +1657,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2146,22 +1670,17 @@ group = """ 1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O,S} 1 {1,S} +2 *3 {Cs,Cd,CO,O,S,N} 1 {1,S} 3 *4 H 0 {1,S} 4 H 0 {1,S} 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2176,16 +1695,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2200,16 +1714,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2224,16 +1733,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2248,16 +1752,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2266,22 +1765,17 @@ group = """ 1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O,S} 1 {1,S} +2 *3 {Cs,Cd,CO,O,S,N} 1 {1,S} 3 *4 H 0 {1,S} 4 R!H 0 {1,S} 5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2290,22 +1784,17 @@ group = """ 1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O,S} 1 {1,S} +2 *3 {Cs,Cd,CO,O,S,N} 1 {1,S} 3 *4 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2320,16 +1809,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2344,16 +1828,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2368,16 +1847,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2392,16 +1866,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2410,22 +1879,17 @@ group = """ 1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O,S} 1 {1,S} +2 *3 {Cs,Cd,CO,O,S,N} 1 {1,S} 3 *4 H 0 {1,S} 4 {Cs,O,S} 0 {1,S} 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2440,16 +1904,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2464,16 +1923,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2488,16 +1942,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2512,16 +1961,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2530,22 +1974,17 @@ group = """ 1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O,S} 1 {1,S} +2 *3 {Cs,Cd,CO,O,S,N} 1 {1,S} 3 *4 H 0 {1,S} 4 {Cd,Ct,Cb,CO} 0 {1,S} 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2560,16 +1999,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2584,16 +2018,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2608,16 +2037,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2632,16 +2056,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2649,36 +2068,11 @@ label = "Y_1centertrirad", group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], -) - -entry( - index = 201, - label = "N3_atom_quartet", - group = -""" -1 *1 N3s 3 -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2690,16 +2084,11 @@ 2 H 0 {1,s} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2707,16 +2096,11 @@ label = "Y_2centerbirad", group = "OR{O2b, C2b}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2728,16 +2112,11 @@ 2 O 1 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2749,16 +2128,11 @@ 2 C 1 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2770,16 +2144,11 @@ 2 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2791,16 +2160,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2812,16 +2176,11 @@ 2 R!H 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2833,16 +2192,11 @@ 2 {N3t,N5t} 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2854,16 +2208,11 @@ 2 N3s 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2876,16 +2225,11 @@ 3 N3s 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2899,16 +2243,11 @@ 4 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2922,16 +2261,11 @@ 4 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2945,16 +2279,11 @@ 4 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2965,16 +2294,11 @@ 1 *1 {N3s,N3d} 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2985,16 +2309,11 @@ 1 *1 N3s 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3007,16 +2326,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3029,16 +2343,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3051,16 +2360,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3073,16 +2377,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3095,16 +2394,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3117,16 +2411,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3139,16 +2428,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3161,16 +2445,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3183,16 +2462,11 @@ 3 {Cs,N3s,Os} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3205,16 +2479,11 @@ 3 {Cs,N3s,Os} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3227,16 +2496,11 @@ 3 {Cd,Ct,Cb,CO,CS,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3247,16 +2511,11 @@ 1 *1 N3d 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3268,16 +2527,11 @@ 2 C 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3289,16 +2543,11 @@ 2 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3310,16 +2559,11 @@ 2 N 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3330,16 +2574,11 @@ 1 *1 {N5d,N5dd,N5t} 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3350,16 +2589,11 @@ 1 *1 N5d 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3367,16 +2601,11 @@ label = "XH_Rrad_birad", group = "OR{XH_Rrad, XH_Rbirad}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3389,16 +2618,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3411,16 +2635,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3433,16 +2652,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3455,16 +2669,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3477,16 +2686,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3501,16 +2705,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3525,16 +2724,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3549,16 +2743,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3573,16 +2762,11 @@ 5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3597,16 +2781,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3621,16 +2800,11 @@ 5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3639,20 +2813,15 @@ group = """ 1 *2 N 0 {2,S} {3,S} -2 *3 R 1 {1,S} +2 *3 R!H 1 {1,S} 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3661,20 +2830,15 @@ group = """ 1 *2 N3s 0 {2,S} {3,S} -2 *3 R 1 {1,S} +2 *3 R!H 1 {1,S} 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3683,21 +2847,16 @@ group = """ 1 *2 N3s 0 {2,S} {3,S} {4,S} -2 *3 R 1 {1,S} +2 *3 R!H 1 {1,S} 3 *4 H 0 {1,S} 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3711,16 +2870,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3734,16 +2888,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3757,16 +2906,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3780,16 +2924,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3803,16 +2942,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3821,21 +2955,16 @@ group = """ 1 *2 N3s 0 {2,S} {3,S} {4,S} -2 *3 N 1 {1,S} +2 *3 R!H 1 {1,S} 3 *4 H 0 {1,S} 4 {Cs,N3s,Os} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3844,21 +2973,16 @@ group = """ 1 *2 N3s 0 {2,S} {3,S} {4,S} -2 *3 N 1 {1,S} +2 *3 R!H 1 {1,S} 3 *4 H 0 {1,S} 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3867,20 +2991,15 @@ group = """ 1 *2 {N5s,N5d} 0 {2,S} {3,S} -2 *3 R 1 {1,S} +2 *3 R!H 1 {1,S} 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3893,16 +3012,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3915,16 +3029,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3938,16 +3047,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3961,16 +3065,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3984,16 +3083,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4007,16 +3101,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4030,16 +3119,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4053,16 +3137,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4077,16 +3156,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4101,16 +3175,11 @@ 5 O 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4125,16 +3194,11 @@ 5 N 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4148,16 +3212,11 @@ 4 {Cs,N3s,Os} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4171,16 +3230,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4193,16 +3247,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4215,16 +3264,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4237,16 +3281,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4259,16 +3298,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4276,45 +3310,18 @@ label = "N5d/H_d_Rrad", group = """ -1 *2 N3d 0 {2,D} {3,S} +1 *2 N5d 0 {2,D} {3,S} 2 *3 R!H 1 {1,D} 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) - -entry( - index = 275, - label = "N5dd/H_d_Rrad", - group = -""" -1 *2 N3d 0 {2,D} {3,S} -2 *3 R!H 1 {1,D} -3 *4 H 0 {1,S} -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], -) - + entry( index = 276, label = "XH_Rbirad", @@ -4325,16 +3332,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4347,16 +3349,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4369,16 +3366,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4391,16 +3383,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4413,16 +3400,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4436,16 +3418,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4459,16 +3436,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4482,16 +3454,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4505,16 +3472,11 @@ 4 {Cs,N3s,Os} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4528,16 +3490,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4551,16 +3508,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4573,16 +3525,11 @@ 3 *4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4593,16 +3540,11 @@ 1 *1 C 4V """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4613,16 +3555,11 @@ 1 *1 C 4T """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4633,16 +3570,11 @@ 1 *1 C 4S """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4653,16 +3585,11 @@ 1 *1 N 3Q """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4673,16 +3600,11 @@ 1 *1 N 3D """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4694,16 +3616,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4715,16 +3632,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4735,16 +3647,11 @@ 1 *1 O 2S """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4757,16 +3664,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4778,16 +3680,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4795,16 +3692,11 @@ label = "Y_1centerquadrad", group = "OR{C_quintet, C_triplet, C_singlet}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) tree( @@ -4874,9 +3766,9 @@ L4: C_sec_rad L5: C_rad/H/NonDeC L5: C_rad/H/NonDeO - L5: C_rad/H/NonDeN L6: C_rad/H/CsO L6: C_rad/H/O2 + L5: C_rad/H/NonDeN L5: C_rad/H/NonDeS L6: C_rad/H/CsS L6: C_rad/H/S2 @@ -5007,8 +3899,7 @@ L5: N3d/H_d_Rrad L6: N3d/H_d_Crad L6: N3d/H_d_Nrad - L5: N5d/H_d_Rrad - L5: N5dd/H_d_Rrad + L5: N5d/H_d_Rrad L2: XH_Rbirad L3: XH_s_Rbirad L4: CH_s_Rbirad @@ -5036,8 +3927,6 @@ u""" """, - history = [ - ], ) forbidden( @@ -5053,7 +3942,5 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/Disproportionation/rules.py b/input/kinetics/families/Disproportionation/rules.py index c62fdc8927..375ab0c630 100644 --- a/input/kinetics/families/Disproportionation/rules.py +++ b/input/kinetics/families/Disproportionation/rules.py @@ -6,18 +6,11 @@ longDesc = u""" """ -recommended = True - entry( index = 485, label = "Y_rad_birad_trirad_quadrad;XH_Rrad_birad", - group1 = "OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", - group2 = -""" -1 *2 R!H 0 {2,S} {3,S} -2 *3 R!H 1 {1,S} -3 *4 H 0 {1,S} -""", + group1 = "OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad, H_rad}", + group2 ="OR{XH_Rrad, XH_Rbirad}", kinetics = ArrheniusEP( A = (300000000000.0, 'cm^3/(mol*s)'), n = 0, @@ -26,22 +19,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 487, - label = "O2_birad;Cmethyl_Csrad", + label = "O2b;Cmethyl_Csrad", group1 = """ 1 *1 O 1 {2,S} @@ -63,8 +51,6 @@ Tmin = (700, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n""", longDesc = @@ -86,9 +72,6 @@ Divide the rate constant by 12 to account for symmetry of 2 (O2) and 6 (i-C3H7, carbons #1 and 3). The final result is 1.05833e+10 cm3/mol/s. JDM 31-Mar-2010 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -116,8 +99,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -133,9 +114,6 @@ i-butyl radical. Rate coefficient is estimate. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -161,8 +139,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -177,9 +153,6 @@ expression equal to double the rate expression of H+C2H5=H2+C2H4. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -205,8 +178,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [89] Literature review.""", longDesc = @@ -221,9 +192,6 @@ Camilleri, et al. (1974) MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -252,8 +220,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -284,9 +250,6 @@ (kinetics.nist.gov) agree with what I have calculated. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -315,8 +278,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -333,9 +294,6 @@ disproportionation to addition is that reported by Gibian and Corley (1973). MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -364,8 +322,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -383,9 +339,6 @@ mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -414,8 +367,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -430,9 +381,6 @@ of 4.8x10^-12 based on the rate expression of i-C3H7+C2H5=C2H6+C3H6 MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -461,8 +409,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -478,9 +424,6 @@ ratio agrees well with most of the experimental data. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -509,8 +452,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -527,9 +468,6 @@ reported branching ratio. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -557,8 +495,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -575,9 +511,6 @@ C2H5+i-C3H7 system for the C2H3+i-C3H7 system. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -585,8 +518,8 @@ label = "Ct_rad/Ct;Cmethyl_Csrad", group1 = """ -1 *1 C 1 {2,T} -2 C 0 {1,T} +1 *1 Ct 1 {2,T} +2 Ct 0 {1,T} """, group2 = """ @@ -604,8 +537,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -620,9 +551,6 @@ of 6x10^-12 cm3/molecule/s, a "typical" disproportionation rate. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -649,8 +577,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -665,9 +591,6 @@ rxn and an addition + hot adduct decomposition rxn will result in the same products. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -693,8 +616,6 @@ Tmin = (300, 'K'), Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Baulch et al [95] literature review.""", longDesc = @@ -708,14 +629,11 @@ by authors. In any case, recommended data fits the reported data well. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 501, - label = "O2_birad;C/H2/Nd_Csrad", + label = "O2b;C/H2/Nd_Csrad", group1 = """ 1 *1 O 1 {2,S} @@ -737,8 +655,6 @@ Tmin = (500, 'K'), Tmax = (900, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n""", longDesc = @@ -759,9 +675,6 @@ Divide the rate constant by 4 to account for symmetry of 2 (O2) and 2 (n-C3H7, carbon #2). The final result is 2.25825e+10 cm3/mol/s. JDM 31-Mar-2010 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -789,8 +702,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -807,9 +718,6 @@ is an upper limit. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -835,8 +743,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -851,9 +757,6 @@ of the H+C2H5=C2H4+H2 rxn for the H+n-C3H7=C3H6+H2 rxn. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -882,8 +785,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -902,9 +803,6 @@ measured branching ratios) MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -933,8 +831,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -953,9 +849,6 @@ branching ratios) MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -984,8 +877,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -1003,9 +894,6 @@ mean rule for the rxns C3H5+C3H5-->adduct and nC3H7+nC3H7-->adduct. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1034,8 +922,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -1051,9 +937,6 @@ also estimates the branching ratio of disproportionation to addition as 0.051 MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1082,8 +965,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -1101,9 +982,6 @@ Corley (1973). MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1132,8 +1010,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -1151,9 +1027,6 @@ processes". MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1181,8 +1054,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -1197,9 +1068,6 @@ based on the rxn C2H5+n-C3H7=C3H6=C2H6. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1207,8 +1075,8 @@ label = "Ct_rad/Ct;C/H2/Nd_Csrad", group1 = """ -1 *1 C 1 {2,T} -2 C 0 {1,T} +1 *1 Ct 1 {2,T} +2 Ct 0 {1,T} """, group2 = """ @@ -1226,8 +1094,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -1243,9 +1109,6 @@ namely 1.0x10^-11 cm3/molecule/s. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1272,8 +1135,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -1288,14 +1149,11 @@ on the rate coefficient for OH+C2H5=C2H4+H2O, namely 4.0x10^-11 cm3/molecule/s. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 513, - label = "O2_birad;C/H/NdNd_Csrad", + label = "O2b;C/H/NdNd_Csrad", group1 = """ 1 *1 O 1 {2,S} @@ -1317,8 +1175,6 @@ Tmin = (600, 'K'), Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -1337,9 +1193,6 @@ Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (i-C4H9, carbon #2). The final result is 1.2044e+10 cm3/mol/s. JDM 31-Mar-2010 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1347,8 +1200,8 @@ label = "Ct_rad/Ct;C/H/NdNd_Csrad", group1 = """ -1 *1 C 1 {2,T} -2 C 0 {1,T} +1 *1 Ct 1 {2,T} +2 Ct 0 {1,T} """, group2 = """ @@ -1366,8 +1219,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -1384,9 +1235,6 @@ MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1412,8 +1260,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -1431,9 +1277,6 @@ fall-off tables and collisional efficiencies. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1462,8 +1305,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -1479,9 +1320,6 @@ on the alpha-carbon). MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1510,8 +1348,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -1529,9 +1365,6 @@ by Gibian and Corley (1973). MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1560,8 +1393,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -1582,9 +1413,6 @@ cutting the A in the RMG_database in two. *** MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1613,8 +1441,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -1631,9 +1457,6 @@ mean rule for the rxns C3H5+C3H5-->adduct and iC4H9+iC4H9-->adduct. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1662,8 +1485,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -1683,9 +1504,6 @@ small discrepancy between the author's stated and implemented calculation. *** MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1714,8 +1532,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -1736,9 +1552,6 @@ cutting the A in the RMG_database in two. *** MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1766,8 +1579,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -1782,9 +1593,6 @@ coefficient based on the rate of C2H5+i-C4H9=i-C4H8+C2H6. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1811,8 +1619,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -1828,14 +1634,11 @@ on the alpha-carbon). MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 524, - label = "O2_birad;Cdpri_Csrad", + label = "O2b;Cdpri_Csrad", group1 = """ 1 *1 O 1 {2,S} @@ -1855,8 +1658,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -1881,9 +1682,6 @@ Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (allyl, carbon #2). The final result is 6.022e+11 cm3/mol/s, Ea = 13.55 kcal/mol. JDM 31-Mar-2010 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1907,8 +1705,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -1923,9 +1719,6 @@ 3x10^-11 cm3/molecule/s for the disproportionation rxn. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1952,8 +1745,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -1977,9 +1768,6 @@ Multiplying by 0.03 results in the recommended rate coefficient expression. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2006,8 +1794,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -2024,9 +1810,6 @@ mean rule of the rxns C2H5+C2H5-->adduct and C3H5+C3H5-->adduct. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2053,8 +1836,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -2071,9 +1852,6 @@ of Tulloch et al. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2100,8 +1878,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -2119,9 +1895,6 @@ mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2148,8 +1921,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -2167,9 +1938,6 @@ mean rule for the rxns C3H5+C3H5-->adduct and tC4H9+tC4H9-->adduct. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2195,8 +1963,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -2211,9 +1977,6 @@ of 4x10^-12 cm3/molecule/s for the disproportionation rxn. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2238,8 +2001,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -2254,14 +2015,11 @@ of 1x10^-11 cm3/molecule/s, based on "comparable rxns". MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 533, - label = "O2_birad;O_Csrad", + label = "O2b;O_Csrad", group1 = """ 1 *1 O 1 {2,S} @@ -2280,8 +2038,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Atkinson et al [98] literature review.""", longDesc = @@ -2297,14 +2053,11 @@ Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH3CHOH, oxygen atom). The final result is 5.7209e+12 cm3/mol/s. JDM 31-Mar-2010 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 534, - label = "O2_birad;O_Csrad", + label = "O2b;O_Csrad", group1 = """ 1 *1 O 1 {2,S} @@ -2323,8 +2076,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Atkinson et al [98] literature review.""", longDesc = @@ -2340,14 +2091,11 @@ Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH2OH, oxygen atom). The final result is 2.92067e+12 cm3/mol/s. JDM 31-Mar-2010 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 535, - label = "O2_birad;O_Csrad", + label = "O2b;O_Csrad", group1 = """ 1 *1 O 1 {2,S} @@ -2367,8 +2115,6 @@ Tmin = (200, 'K'), Tmax = (300, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""DeMore et al [183] literature review.""", longDesc = @@ -2385,9 +2131,6 @@ Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH2OH, oxygen atom). The final result is 2.74001e+12 cm3/mol/s. JDM 31-Mar-2010 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2410,8 +2153,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Grotheer et al [189].""", longDesc = @@ -2429,9 +2170,6 @@ MRH 1-Sept-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2457,8 +2195,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [90] Literature review.""", longDesc = @@ -2474,9 +2210,6 @@ MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2499,8 +2232,6 @@ E0 = (0, 'kcal/mol'), Tmin = (295, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Edelbuttel-Einhaus et al [190].""", longDesc = @@ -2521,9 +2252,6 @@ value the authors used was 3.6x10^13 cm3/mol/s. MRH 1-Sept-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2547,8 +2275,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [90] Literature review.""", longDesc = @@ -2565,9 +2291,6 @@ and reports rate coefficient as 1.0x10^-11 cm3/molecule/s. No data at the time. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2593,8 +2316,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Pagsberg et al [191].""", longDesc = @@ -2616,9 +2337,6 @@ The value of A in the database is consistent with that reported in Table 2. MRH 1-Sept-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2645,8 +2363,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [90] Literature review.""", longDesc = @@ -2663,9 +2379,6 @@ namely 4x10^-12 cm3/molecule/s. No data at the time. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2692,8 +2405,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [90] Literature review.""", longDesc = @@ -2710,9 +2421,6 @@ No data at the time. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2739,8 +2447,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [93] Literature review.""", longDesc = @@ -2757,9 +2463,6 @@ coefficient of 3x10^-11 cm3/molecule/s. MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2786,8 +2489,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [90] Literature review.""", longDesc = @@ -2811,9 +2512,6 @@ *** NEED TO INVESTIGATE *** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2840,8 +2538,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] Literature review.""", longDesc = @@ -2856,9 +2552,6 @@ on rxn C2H5+i-C3H7=C3H8+C2H4, namely 3.9x10^-12 cm3/molecule/s MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2885,8 +2578,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] Literature review.""", longDesc = @@ -2906,9 +2597,6 @@ the rate for the disproportionation rxn. *** MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2934,8 +2622,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [90] Literature review.""", longDesc = @@ -2952,54 +2638,6 @@ to rxn's exothermicity. No data available at the time. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 548, - label = "Ct_rad;O_Csrad", - group1 = -""" -1 *1 C 1 {2,T} -2 C 0 {1,T} -""", - group2 = -""" -1 *2 O 0 {2,S} {3,S} -2 *3 Cs 1 {1,S} -3 *4 H 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (36100000000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", - longDesc = -u""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: C2H + CH2OH --> C2H2 + CH2O - -pg. 504: Discussion on evaluated data - -Entry 39,21 (a): CH2OH + C2H --> C2H2 + CH2O - -Author suggest a disproportionation rate coefficient of 6.0x10^-11 cm3/molecule/s, due - -to very exothermic rxn. No data available at the time. -MRH 30-Aug-2009 -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3025,8 +2663,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [90] Literature review.""", longDesc = @@ -3043,9 +2679,6 @@ No data available at the time. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3070,8 +2703,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [90] Literature review.""", longDesc = @@ -3088,9 +2719,6 @@ No data available at the time. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3115,8 +2743,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [90] Literature review.""", longDesc = @@ -3133,9 +2759,6 @@ No data available at the time. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3160,8 +2783,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [90] Literature review.""", longDesc = @@ -3178,9 +2799,6 @@ No data available at the time. MRH 30-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3206,17 +2824,12 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tycholiz et al [A].""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3245,22 +2858,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 555, - label = "O2_birad;O_Csrad", + label = "O2b;O_Csrad", group1 = """ 1 *1 O 1 {2,S} @@ -3280,8 +2888,6 @@ Tmin = (250, 'K'), Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""Zador et al.""", longDesc = @@ -3319,25 +2925,17 @@ "The reaction of hydroxyethyl radicals with O2: A theoretical analysis of experimental product study" Proc. Combust. Inst. 32 (2009) 271-277 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 556, - label = "O2_birad;XH_Rrad_birad", + label = "O2b;XH_Rrad_birad", group1 = """ 1 *1 O 1 {2,S} 2 O 1 {1,S} """, - group2 = -""" -1 *2 R!H 0 {2,S} {3,S} -2 *3 R!H 1 {1,S} -3 *4 H 0 {1,S} -""", + group2 = "OR{XH_Rrad, XH_Rbirad}", kinetics = ArrheniusEP( A = (300000000000.0, 'cm^3/(mol*s)'), n = 0, @@ -3346,17 +2944,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3382,17 +2975,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2 + HO2 = NH3 + O2 (B&D #14d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3417,17 +3005,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NNH + O2 = N2 + HO2 (B&D #28b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3451,17 +3034,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NNH + H = N2 + H2 (B&D #28c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3486,17 +3064,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NNH + OH = N2 + H2O (B&D #28d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3520,17 +3093,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NNH + O = N2 + OH (B&D #28e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3556,17 +3124,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NNH + NH2 = N2 + NH3 (B&D #28f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3591,17 +3154,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NNH + HO2 = N2 + H2O2 (B&D #28g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3626,17 +3184,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NNH + NO = N2 + HNO (B&D #28h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3661,17 +3214,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NN + H = NNH + H2 (B&D #30c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3696,17 +3244,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NN + O = NNH + OH (B&D #30d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3732,17 +3275,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NN + OH = NNH + H2O (B&D #30e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3770,17 +3308,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NN + CH3 = NNH + CH4 (B&D #30f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3807,17 +3340,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NN + NH2 = NNH + NH3 (B&D #30g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3843,17 +3371,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NN + HO2 = NNH + H2O2 (B&D #30h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3878,17 +3401,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + H = N2H2 + H2 (B&D #31b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3913,17 +3431,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + O = N2H2 + OH (B&D #31c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3949,17 +3462,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + OH = N2H2 + H2O (B&D #31d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -3987,17 +3495,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + CH3 = N2H2 + CH4 (B&D #31e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4024,17 +3527,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + NH2 = N2H2 + NH3 (B&D #31f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4060,17 +3558,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H2 + H2O2 (B&D #31g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4096,17 +3589,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H4 + O2 (B&D #31g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4131,17 +3619,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2O + H = HNO + H2 (B&D #37c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4166,17 +3649,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2O + O = HNO + OH (B&D #37d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4202,17 +3680,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2O + OH = HNO + H2O (B&D #37e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4240,17 +3713,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2O + CH3 = CH4 + HNO (B&D #37f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4277,17 +3745,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2O + NH2 = HNO + NH3 (B&D #37g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4313,17 +3776,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2O + HO2 = HNO + H2O2 (B&D #37h1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4348,17 +3806,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2O + HO2 = NH2OH + O2 (B&D #37h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4382,17 +3835,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNOH + H = HNO + H2 (B&D #38b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4416,17 +3864,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNOH + O = HNO + OH (B&D #38c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4451,17 +3894,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNOH + OH = HNO + H2O (B&D #38d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4488,17 +3926,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNOH + CH3 = CH4 + HNO (B&D #38e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4524,17 +3957,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNOH + NH2 = HNO + NH3 (B&D #38f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4559,17 +3987,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNOH + HO2 = HNO + H2O2 (B&D #38g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4595,17 +4018,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNOH + HO2 = NH2OH + O2 (B&D #38g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4631,17 +4049,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CN + HO2 = HCN + H2O2 (B&D #45b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4666,17 +4079,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CN + HO2 = H2CNH + O2 (B&D #45b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4704,17 +4112,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CN + CH3 = HCN + CH4 (B&D #45d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4740,17 +4143,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CN + OH = HCN + H2O (B&D #45e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4775,17 +4173,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CN + H = HCN + H2 (B&D #45g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4812,17 +4205,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CN + NH2 = HCN + NH3 (B&D #45h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4847,17 +4235,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CN + O = HCN + OH (B&D #45i1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4881,17 +4264,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HCNH + H = HCN + H2 (B&D #46a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4915,17 +4293,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HCNH + O = HCN + OH (B&D #46b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4950,17 +4323,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HCNH + OH = HCN + H2O (B&D #46c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -4987,17 +4355,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HCNH + CH3 = HCN + CH4 (B&D #46d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5023,17 +4386,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH + H = H2CNH + H2 (B&D #49b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5059,17 +4417,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH + O = H2CNH + OH (B&D #49c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5096,17 +4449,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH + OH = H2CNH + H2O (B&D #49d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5135,17 +4483,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH + CH3 = H2CNH + CH4 (B&D #49e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5170,17 +4513,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH2NH2 + H = H2CNH + H2 (B&D #50b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5205,17 +4543,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH2NH2 + O = H2CNH + OH (B&D #50c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5241,17 +4574,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH2NH2 + OH = H2CNH + H2O (B&D #50d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5279,17 +4607,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH2NH2 + CH3 = H2CNH + CH4 (B&D #50e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5315,17 +4638,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH2NO + H = HCNO + H2 (B&D #57c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5352,17 +4670,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH2NO + OH = HCNO + H2O (B&D #57e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5391,17 +4704,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH2NO + CH3 = HCNO + CH4 (B&D #57f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5429,17 +4737,12 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH2NO + NH2 = HCNO + NH3 (B&D #57g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) diff --git a/input/kinetics/families/Disproportionation/training.py b/input/kinetics/families/Disproportionation/training.py index 8ff1d97e7d..4704bdfedb 100644 --- a/input/kinetics/families/Disproportionation/training.py +++ b/input/kinetics/families/Disproportionation/training.py @@ -7,5 +7,58 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True +entry( + index = 001, + reactant1 = +""" +1 *1 C 1 0 {2,T} +2 C 0 0 {1,T} {3,S} +3 H 0 0 {2,S} +""", + reactant2 = +""" +1 *3 C 1 0 {2,S} {3,S} {4,S} +2 *2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 *4 H 0 0 {2,S} +""", + product1 = +""" +1 *1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 *4 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +1 *3 C 0 0 {2,D} {3,S} {4,S} +2 *2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + kinetics = Arrhenius( + A = (36100000000000.0, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + T0 = (1.0,'K'), + Ea = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: C2H + CH2OH --> C2H2 + CH2O + +pg. 504: Discussion on evaluated data + +Entry 39,21 (a): CH2OH + C2H --> C2H2 + CH2O + +Author suggest a disproportionation rate coefficient of 6.0x10^-11 cm3/molecule/s, due +to very exothermic rxn. No data available at the time. +MRH 30-Aug-2009 +""", +) \ No newline at end of file diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/NIST.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/NIST.py index b7fbaca7d9..f551988ff3 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/NIST.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "1990WAG/SLA1853-1868:1", @@ -68,9 +66,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Fri Jul 13 08:20:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990WAG/SLA1853-1868:1"""), - ], ) entry( @@ -138,10 +133,6 @@ Miller and Klippenstein, IJCK 33, 654 (2001) DeSain et al, Farad. Disc. 119, 101 (2001) """, - history = [ - ("Fri Jul 13 08:20:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003DES/KLI4415-4427:3"""), - ("Wed Jul 18 13:27:00 2012","Sean Troiano ","action","""Removed invalid pressure range according to http://pubs.acs.org/doi/abs/10.1021/jp0221946"""), - ], ) entry( @@ -203,9 +194,6 @@ Potential energy diagrams for various product channels have been computed.Three different regimes of the reaction (low-temperature, transition, and high-temperature) have been discussed in terms of eigenvectors and eigenvalues of the transition matrix of the master equation.Low pressure rate constant; k(0) = 1.38E-2 T^(-0.651) exp(-22890/RT) cm^3 / molecule s with F(cent)=exp (-T/106). """, - history = [ - ("Fri Jul 13 08:20:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001MIL/KLI654-668:3"""), - ], ) entry( @@ -280,10 +268,6 @@ Miller and Klippenstein, IJCK 33, 654 (2001) DeSain et al, Farad. Disc. 119, 101 (2001) """, - history = [ - ("Fri Jul 13 08:20:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003DES/KLI4415-4427:9"""), - ("Wed Jul 18 13:27:00 2012","Sean Troiano ","action","""Removed invalid pressure range according to http://pubs.acs.org/doi/abs/10.1021/jp0221946"""), - ], ) entry( @@ -357,9 +341,6 @@ Miller and Klippenstein, IJCK 33, 654 (2001) DeSain et al, Farad. Disc. 119, 101 (2001) """, - history = [ - ("Tue Jul 24 16:31:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003DES/KLI4415-4427:6"""), - ], ) entry( @@ -430,9 +411,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011861/rk00000001.xml Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Fri Jul 13 08:20:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999CHE/BOZ9731-9769:8"""), - ], ) entry( @@ -503,8 +481,5 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011861/rk00000001.xml Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Fri Jul 13 08:20:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999CHE/BOZ9731-9769:2"""), - ], ) diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/depository.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/depository.py index c7b2c5c20c..abedb9a88e 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/depository.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py index 10a686f592..d856d114eb 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py @@ -25,27 +25,102 @@ label = "R2OO", group = """ -1 *1 {C,Si,O} 0 {2,S} {5,S} -2 *2 {C,Si} 0 {1,S} {3,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} +1 *1 {C,Si,O,N} 0 {2,S} {5,S} +2 *2 {C,Si,N} 0 {1,S} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 2, + label = "R2OO_0H", + group = +""" +1 *1 Cd 0 {2,S} {5,S} +2 *2 C 0 {1,S} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "R2OO_0H_2H", + group = +""" +1 *1 Cd 0 {2,S} {5,S} +2 *2 C 0 {1,S} {3,S} {6,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {2,S} +7 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "R2OO_O", + group = +""" +1 *1 O 0 {2,S} {5,S} +2 *2 C 0 {1,S} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "R2OO_O_HNd", + group = +""" +1 *1 O 0 {2,S} {5,S} +2 *2 C 0 {1,S} {3,S} {6,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {2,S} +7 C 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, label = "R2OO_2H", group = """ @@ -58,20 +133,15 @@ 7 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 3, + index = 7, label = "R2OO_2H_2H", group = """ @@ -86,16 +156,11 @@ 9 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -114,16 +179,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -142,21 +202,16 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 6, - label = "CH3CH(OO)CHCH2", + index = 10, + label = "R2OO_2H_HCd", group = """ 1 *1 C 0 {2,S} {5,S} {6,S} {7,S} @@ -167,27 +222,19 @@ 6 H 0 {1,S} 7 H 0 {1,S} 8 H 0 {2,S} -9 C 0 {2,S} {10,S} {11,D} -10 H 0 {9,S} -11 C 0 {9,D} {12,S} {13,S} -12 H 0 {11,S} -13 H 0 {11,S} +9 Cd 0 {2,S} {10,D} +10 Cd 0 {9,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 7, + index = 11, label = "R2OO_2H_NdNd", group = """ @@ -202,16 +249,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -230,16 +272,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -258,16 +295,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -284,16 +316,11 @@ 7 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -312,16 +339,11 @@ 9 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -340,16 +362,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -368,16 +385,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -396,16 +408,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -424,16 +431,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -452,16 +454,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -478,16 +475,11 @@ 7 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -506,16 +498,11 @@ 9 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -534,16 +521,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -562,16 +544,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -590,16 +567,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -618,16 +590,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -646,16 +613,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -672,16 +634,11 @@ 7 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -700,16 +657,11 @@ 9 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -728,16 +680,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -756,16 +703,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -784,16 +726,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -812,16 +749,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -840,16 +772,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -866,16 +793,11 @@ 7 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -894,16 +816,11 @@ 9 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -922,16 +839,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -950,16 +862,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -978,16 +885,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1006,16 +908,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1034,16 +931,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1060,16 +952,11 @@ 7 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1088,16 +975,11 @@ 9 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1116,16 +998,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1144,16 +1021,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1172,16 +1044,11 @@ 9 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1200,16 +1067,11 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1228,81 +1090,25 @@ 9 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], -) - -entry( - index = 45, - label = "OCOO", - group = -""" -1 *1 O 0 {2,S} {5,S} -2 *2 C 0 {1,S} {3,S} {6,S} {7,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 R 0 {2,S} -7 R 0 {2,S} -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], -) - -entry( - index = 46, - label = "HOCH[OO]CH3", - group = -""" -1 *1 O 0 {2,S} {5,S} -2 *2 C 0 {1,S} {3,S} {6,S} {7,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {2,S} -7 C 0 {2,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -""", - kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) tree( """ L1: R2OO + L2: R2OO_0H + L3: R2OO_0H_2H + L2: R2OO_O + L3: R2OO_O_HNd L2: R2OO_2H L3: R2OO_2H_2H L3: R2OO_2H_HNd L3: R2OO_2H_HDe - L4: CH3CH(OO)CHCH2 + L4: R2OO_2H_HCd L3: R2OO_2H_NdNd L3: R2OO_2H_NdDe L3: R2OO_2H_DeDe @@ -1341,8 +1147,6 @@ L3: R2OO_DeDe_NdNd L3: R2OO_DeDe_NdDe L3: R2OO_DeDe_DeDe - L2: OCOO - L3: HOCH[OO]CH3 """ ) diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py index bf8aeacc26..36dd51fbdc 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py @@ -10,15 +10,13 @@ .. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') """ -recommended = True - entry( index = 835, label = "R2OO", group1 = """ -1 *1 {C,Si,O} 0 {2,S} {5,S} -2 *2 {C,Si} 0 {1,S} {3,S} +1 *1 {C,Si,O,N} 0 {2,S} {5,S} +2 *2 {C,Si,N} 0 {1,S} {3,S} 3 *3 O 0 {2,S} {4,S} 4 *4 O 1 {3,S} 5 *5 H 0 {1,S} @@ -31,17 +29,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -67,17 +60,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -103,17 +91,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -139,17 +122,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -175,17 +153,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -211,17 +184,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -247,17 +215,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -283,17 +246,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -319,17 +277,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -355,22 +308,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 845, - label = "CH3CH(OO)CHCH2", + label = "R2OO_2H_HCd", group1 = """ 1 *1 C 0 {2,S} {5,S} {6,S} {7,S} @@ -381,11 +329,8 @@ 6 H 0 {1,S} 7 H 0 {1,S} 8 H 0 {2,S} -9 C 0 {2,S} {10,S} {11,D} -10 H 0 {9,S} -11 C 0 {9,D} {12,S} {13,S} -12 H 0 {11,S} -13 H 0 {11,S} +9 Cd 0 {2,S} {10,D} +10 Cd 0 {9,D} """, kinetics = ArrheniusEP( A = (825300, 's^-1', '*|/', 5), @@ -395,8 +340,6 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections.""", longDesc = @@ -419,9 +362,6 @@ k(T) = 2.476e+06 * (T/1K)^1.829 * exp(-24.247 kcal/mol / RT) cm3/mol/s. MRH divided this rate coefficient by three to account for the reaction path degeneracy, yielding the value stored in the rateLibrary. """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -447,40 +387,32 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Same as node 845 (MRH assumption)""", longDesc = u""" -MRH approximation for the general R2OO_2H_HDe node - -MRH computed the rate coefficient for the reaction CH3-CH(OO)-CH=CH2 => CH2=CH-CH=CH2 + HO2 (see node 845). -The difference between the R2OO_2H_HDe and CH3CH(OO)CHCH2 nodes is defining the delocalized group (in the -case of the CH3CH(OO)CHCH2 node, the -CH=CH2 functional group). MRH thinks using the kinetics for node 845 -in the event node 846 is hit is reasonable, considering this part of the molecule does not play a role in the +MRH approximation for the general R2OO_2H_HDe node + +MRH computed the rate coefficient for the reaction CH3-CH(OO)-CH=CH2 => CH2=CH-CH=CH2 + HO2 (see node 845). +The difference between the R2OO_2H_HDe and CH3CH(OO)CHCH2 nodes is defining the delocalized group (in the +case of the CH3CH(OO)CHCH2 node, the -CH=CH2 functional group). MRH thinks using the kinetics for node 845 +in the event node 846 is hit is reasonable, considering this part of the molecule does not play a role in the TS (and it is certainly better than leaving RMG to estimate via "Average of Average"). """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 847, - label = "HOCH[OO]CH3", + label = "R2OO_O_HNd", group1 = """ -1 *1 O 0 {2,S} {5,S} -2 *2 C 0 {1,S} {3,S} {6,S} {7,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {2,S} -7 C 0 {2,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 *1 O 0 {2,S} {5,S} +2 *2 C 0 {1,S} {3,S} {6,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {2,S} +7 C 0 {2,S} """, kinetics = ArrheniusEP( A = (68130000000.0, 's^-1', '*|/', 10), @@ -490,63 +422,56 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections.""", longDesc = u""" -MRH CBS-QB3 calculations for the reaction CH3-CH(OO)-OH => CH3-CH=O + HO2 - -Previous RMG estimate for this reaction was zero (RMG only allowed HO2 direct elimination -to occur for species with the structure H-C-C-O-O* ... note the atom next to the hydrogen -had to be a carbon). - -MRH calculated the rate coefficient using the CBS-QB3 method. 1-d hindered rotor -corrections were applied and NO tunneling correction. The reason no tunneling correction -was applied is that the TS is lower in energy than the products, CH3CHO + HO2. - -da Silva, Bozzelli, Liang, and Farrell (dx.doi.org/10.1021/jp903210a) recently studied -this reaction system (ethanol + O2). In their calculations (G3B3), they determined a stable -adduct existed between the reactant CH3CH(OO)OH and the products CH3CHO+HO2. The adduct is -stable due to H-bonding. MRH believes his TS is for the reactant to the adduct. -Comparing my k(T) with the da Silva et al. k(T) (for forming the adduct) shows very -good agreement, within a factor of 2 over the valid temperature range. Furthermore, the -da Silva et al. calculation for the adduct going to product is between 2-5 orders of -magnitude faster than reactants going to adduct, so it is a reasonable assumption -to say the first step is the rate-limiting step. - -Comparing my k(T) with two other sources for this reaction (dx.doi.org/10.1021/jp003762p and -I. Hermans et al., AIAA Journal, 109, (2005), 4303-4311) also shows good agreement. -I am setting the rank for this k(T) to be 5 (very uncertain). - -Information on the TST calculations: - -Reactant: 3 hindered rotors were considered (the -OO, -CH3, and -OH torsions) -TS: 1 hindered rotor was considered (the -CH3 torsion) -Product: 1 hindered rotor was considered (the -CH3 torsion of CH3CHO) - -All external symmetry numbers were set equal to one. -The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +MRH CBS-QB3 calculations for the reaction CH3-CH(OO)-OH => CH3-CH=O + HO2 + +Previous RMG estimate for this reaction was zero (RMG only allowed HO2 direct elimination +to occur for species with the structure H-C-C-O-O* ... note the atom next to the hydrogen +had to be a carbon). + +MRH calculated the rate coefficient using the CBS-QB3 method. 1-d hindered rotor +corrections were applied and NO tunneling correction. The reason no tunneling correction +was applied is that the TS is lower in energy than the products, CH3CHO + HO2. + +da Silva, Bozzelli, Liang, and Farrell (dx.doi.org/10.1021/jp903210a) recently studied +this reaction system (ethanol + O2). In their calculations (G3B3), they determined a stable +adduct existed between the reactant CH3CH(OO)OH and the products CH3CHO+HO2. The adduct is +stable due to H-bonding. MRH believes his TS is for the reactant to the adduct. +Comparing my k(T) with the da Silva et al. k(T) (for forming the adduct) shows very +good agreement, within a factor of 2 over the valid temperature range. Furthermore, the +da Silva et al. calculation for the adduct going to product is between 2-5 orders of +magnitude faster than reactants going to adduct, so it is a reasonable assumption +to say the first step is the rate-limiting step. + +Comparing my k(T) with two other sources for this reaction (dx.doi.org/10.1021/jp003762p and +I. Hermans et al., AIAA Journal, 109, (2005), 4303-4311) also shows good agreement. +I am setting the rank for this k(T) to be 5 (very uncertain). + +Information on the TST calculations: + +Reactant: 3 hindered rotors were considered (the -OO, -CH3, and -OH torsions) +TS: 1 hindered rotor was considered (the -CH3 torsion) +Product: 1 hindered rotor was considered (the -CH3 torsion of CH3CHO) + +All external symmetry numbers were set equal to one. +The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: k(T) = 6.813e+10 * (T/1K)^0.493 * exp(-11.894 kcal/mol / RT) cm3/mol/s. """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 848, - label = "OCOO", + label = "R2OO_O", group1 = """ 1 *1 O 0 {2,S} {5,S} -2 *2 C 0 {1,S} {3,S} {6,S} {7,S} +2 *2 C 0 {1,S} {3,S} 3 *3 O 0 {2,S} {4,S} 4 *4 O 1 {3,S} 5 *5 H 0 {1,S} -6 R 0 {2,S} -7 R 0 {2,S} """, kinetics = ArrheniusEP( A = (6380000000000.0, 's^-1', '*|/', 5), @@ -556,8 +481,6 @@ Tmin = (200, 'K'), Tmax = (600, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Hermans et al. 2005 (doi:10.1021/jp044080v) G2M calculations""", longDesc = @@ -567,9 +490,6 @@ In the event RMG finds any H-O-C-O-O* connection, the kinetics used for direct HO2 elimination will be those of CH3-CH(OO)-OH => CH3CHO + HO2. """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -595,17 +515,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -631,17 +546,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -667,17 +577,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -703,17 +608,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -739,17 +639,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -775,17 +670,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""ss ,Multiplied 1.5 to trans rate coefficient , CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -811,17 +701,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -847,17 +732,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -883,17 +763,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -919,17 +794,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -955,17 +825,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -991,17 +856,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1027,17 +887,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1063,17 +918,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1099,17 +949,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""ss ,Multiplied 1.5 to trans rate coefficient , CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1135,17 +980,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1171,17 +1011,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1207,16 +1042,40 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Tue Jul 30 14:45:06 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], +) + +entry( + index = 869, + label = "R2OO_0H_2H", + group1 = +""" +1 *1 Cd 0 {2,S} {5,S} +2 *2 C 0 {1,S} {3,S} {6,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {2,S} +7 H 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3630000000.0, 's^-1'), + n = 1.11, + alpha = 0, + E0 = (42.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""BMK/cbsb7, HO""", + longDesc = +u""" + +""", ) diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training.py index dbc2915daa..8334dd1150 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training.py @@ -7,37 +7,35 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - entry( index = 1, reactant1 = """ acetylperoxy -1 *1 C 0 {2,S} {4,S} {7,S} {8,S} -2 *2 C 0 {1,S} {3,S} {5,D} -3 *3 O 0 {2,S} {6,S} -4 *5 H 0 {1,S} -5 O 0 {2,D} -6 *4 O 1 {3,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 *1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 *2 C 0 0 {1,S} {3,S} {5,D} +3 *3 O 0 2 {2,S} {6,S} +4 *5 H 0 0 {1,S} +5 O 0 2 {2,D} +6 *4 O 1 2 {3,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} """, product1 = """ ketene -1 *1 C 0 {2,D} {4,S} {5,S} -2 *2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 0 {2,D} {4,S} {5,S} +2 *2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HO2 -1 *4 O 0 {2,S} {3,S} -2 *5 H 0 {1,S} -3 *3 O 1 {1,S} +1 *4 O 0 2 {2,S} {3,S} +2 *5 H 0 0 {1,S} +3 *3 O 1 2 {1,S} """, degeneracy = 3, kinetics = Arrhenius( @@ -62,8 +60,6 @@ using Gaussian 03 and MOLPRO. High-pressure-limit rate coefficient computed using Variflex. """, - history = [ - ], ) diff --git a/input/kinetics/families/H_Abstraction/NIST.py b/input/kinetics/families/H_Abstraction/NIST.py index 2b479e8aa2..b923a3d508 100644 --- a/input/kinetics/families/H_Abstraction/NIST.py +++ b/input/kinetics/families/H_Abstraction/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "1992BAU/COB411-429:109", @@ -60,9 +58,6 @@ PrIMe Reaction: r00002017 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:109"""), - ], ) entry( @@ -119,9 +114,6 @@ PrIMe Reaction: r00002017 Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991RAB/SUT674-681:3"""), - ], ) entry( @@ -176,9 +168,6 @@ PrIMe Reaction: r00002017 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:94"""), - ], ) entry( @@ -231,9 +220,6 @@ PrIMe Reaction: r00002017 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:108"""), - ], ) entry( @@ -287,9 +273,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978ART/BEL37-74:19"""), - ], ) entry( @@ -342,9 +325,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968WAL2391:2"""), - ], ) entry( @@ -404,10 +384,6 @@ Results of this study and seven previous experimental studies have been evaluated. Results from theory are also discussed. """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001SUT/SU669-684:2"""), - ("Wed Jul 18 14:38:00 2012","Sean Troiano ","action","""Removed incorrect T and P ranges according to http://onlinelibrary.wiley.com/doi/10.1002/kin.20560/full"""), - ], ) entry( @@ -466,9 +442,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KNY/BEN11346-11354:2"""), - ], ) entry( @@ -527,9 +500,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995BAE/SHI543-546:2"""), - ], ) entry( @@ -586,9 +556,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995BAE/SHI15925-15929:3"""), - ], ) entry( @@ -647,9 +614,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986MOL/MOZ854:3"""), - ], ) entry( @@ -708,9 +672,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981MAR/SHA2271:1"""), - ], ) entry( @@ -769,9 +730,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974KOB/PAC3665:1"""), - ], ) entry( @@ -830,9 +788,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1956AYS/POL961:1"""), - ], ) entry( @@ -888,9 +843,6 @@ Derived from fits of a transition state theory model, the Marcus expression for correlation between reaction barriers and energetics, and analysis of experimental data reported in this reference. Transition state geometry and barriers were computed at the UMP2/6-31G(d,p) level. Eckart-level tunneling contributions are applied. """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BRY/SLA3107-3122:22"""), - ], ) entry( @@ -944,9 +896,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999MAI/DUN2152-2159:1"""), - ], ) entry( @@ -1000,9 +949,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996ESP/COR16561-16567:2"""), - ], ) entry( @@ -1058,9 +1004,6 @@ PrIMe Reaction: r00002017 Bath gas: N2 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988MAN/LOU1547-1555:9"""), - ], ) entry( @@ -1114,9 +1057,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985LER/SAN1447-1456:6"""), - ], ) entry( @@ -1170,9 +1110,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975ART/DON2431:1"""), - ], ) entry( @@ -1227,9 +1164,6 @@ PrIMe Reaction: r00002017 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973CLA/DOV2155:1"""), - ], ) entry( @@ -1286,9 +1220,6 @@ PrIMe Reaction: r00002017 Bath gas: (CH3)2O """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959BEN/JAI1008:3"""), - ], ) entry( @@ -1342,9 +1273,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:42:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1955POL1505:2"""), - ], ) entry( @@ -1404,10 +1332,6 @@ Results of this study and seven previous experimental studies have been evaluated. Results from theory are also discussed. """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001SUT/SU669-684:1"""), - ("Wed Jul 18 14:38:00 2012","Sean Troiano ","action","""Removed incorrect T and P ranges according to http://onlinelibrary.wiley.com/doi/10.1002/kin.20560/full"""), - ], ) entry( @@ -1462,9 +1386,6 @@ PrIMe Reaction: r00002017 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:30"""), - ], ) entry( @@ -1521,9 +1442,6 @@ PrIMe Reaction: r00002017 Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991RAB/SUT674-681:1"""), - ], ) entry( @@ -1578,9 +1496,6 @@ PrIMe Reaction: r00002017 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:24"""), - ], ) entry( @@ -1633,9 +1548,6 @@ PrIMe Reaction: r00002017 Uncertainty: 1.41 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:14"""), - ], ) entry( @@ -1693,9 +1605,6 @@ Uncertainty: 1.15 Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979SEP/MAR835:1"""), - ], ) entry( @@ -1748,9 +1657,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968WAL2391:1"""), - ], ) entry( @@ -1809,9 +1715,6 @@ Bath gas: N2 Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967DIX/WIL951-958:3"""), - ], ) entry( @@ -1871,10 +1774,6 @@ Results of this study and seven previous experimental studies have been evaluated. Results from theory are also discussed. """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001SUT/SU669-684:4"""), - ("Wed Jul 18 14:38:00 2012","Sean Troiano ","action","""Removed incorrect T and P ranges according to http://onlinelibrary.wiley.com/doi/10.1002/kin.20560/full"""), - ], ) entry( @@ -1936,9 +1835,6 @@ Error limits are 2 sigma and reflect only statistical contributions. """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BRY/SLA3107-3122:5"""), - ], ) entry( @@ -1995,9 +1891,6 @@ PrIMe Reaction: r00002017 Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995BAE/SHI543-546:1"""), - ], ) entry( @@ -2052,9 +1945,6 @@ PrIMe Reaction: r00002017 Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995BAE/SHI15925-15929:1"""), - ], ) entry( @@ -2113,9 +2003,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994MAR/DAS600-605:1"""), - ], ) entry( @@ -2174,9 +2061,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991RAB/SUT674-681:2"""), - ], ) entry( @@ -2235,9 +2119,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980ROT93:2"""), - ], ) entry( @@ -2297,9 +2178,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979SEP/MAR835:2"""), - ], ) entry( @@ -2358,9 +2236,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979ROT/JUS1339:2"""), - ], ) entry( @@ -2416,9 +2291,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BIO/LAZ57:1"""), - ], ) entry( @@ -2477,9 +2349,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975ROT/JUS682:2"""), - ], ) entry( @@ -2534,9 +2403,6 @@ PrIMe Reaction: r00002017 Uncertainty: 1.38 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAK/BAL291:2"""), - ], ) entry( @@ -2595,9 +2461,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970KUR/HOL1773:1"""), - ], ) entry( @@ -2656,9 +2519,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969KUR/TIM5076:1"""), - ], ) entry( @@ -2717,9 +2577,6 @@ Excitation technique: Thermal Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967AZA577-584:1"""), - ], ) entry( @@ -2776,9 +2633,6 @@ Excitation technique: Ultrasonics Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966LAW/FIR4564:1"""), - ], ) entry( @@ -2835,9 +2689,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964JAM/BRO1638:1"""), - ], ) entry( @@ -2896,9 +2747,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962GOR/NAL946:1"""), - ], ) entry( @@ -2955,9 +2803,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961FEN/JON2200-2203:2"""), - ], ) entry( @@ -3017,9 +2862,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1954BER/LER650:1"""), - ], ) entry( @@ -3076,9 +2918,6 @@ Variational transition state theory (VTST) with microcanonically optimized multidimensional tunneling corrections used to validate theory to accurate quantum dynamics (QD) calculations. Ratio of VTST to QD calculations varies from 0.86 to 0.99 over stated temperature range. Rate constants fit to modified Arrhenius expression by abstracter. """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002PU/TRU1479-1481:1"""), - ], ) entry( @@ -3134,9 +2973,6 @@ Derived from fits of a transition state theory model, the Marcus expression for correlation between reaction barriers and energetics, and analysis of experimental data reported in this reference. Transition state geometry and barriers were computed at the UMP2/6-31G(d,p) level. Eckart-level tunneling contributions are applied. """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BRY/SLA3107-3122:21"""), - ], ) entry( @@ -3190,9 +3026,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999MAI/DUN2152-2159:6"""), - ], ) entry( @@ -3246,9 +3079,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997BER/EHL107-116:1"""), - ], ) entry( @@ -3302,9 +3132,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996ESP/COR16561-16567:1"""), - ], ) entry( @@ -3358,9 +3185,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990GON/MCD7467-7471:2"""), - ], ) entry( @@ -3414,9 +3238,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985LER/SAN1447-1456:3"""), - ], ) entry( @@ -3470,9 +3291,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978SHA1179:3"""), - ], ) entry( @@ -3527,9 +3345,6 @@ PrIMe Reaction: r00002017 Uncertainty: 1.05 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973CLA/DOV2147:1"""), - ], ) entry( @@ -3583,9 +3398,6 @@ u""" PrIMe Reaction: r00002017 """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959SKI/RUE1736:3"""), - ], ) entry( @@ -3642,9 +3454,6 @@ PrIMe Reaction: r00002017 Bath gas: (CH3)2O """, - history = [ - ("Thu Jul 12 19:43:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959BEN/JAI1008:1"""), - ], ) entry( @@ -3695,9 +3504,6 @@ PrIMe Reaction: r00013781 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:201"""), - ], ) entry( @@ -3748,9 +3554,6 @@ PrIMe Reaction: r00013781 Uncertainty: 2.5 """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:242"""), - ], ) entry( @@ -3799,9 +3602,6 @@ PrIMe Reaction: r00013781 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:181"""), - ], ) entry( @@ -3852,9 +3652,6 @@ PrIMe Reaction: r00013781 Uncertainty: 2.51 """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:33"""), - ], ) entry( @@ -3904,9 +3701,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979COH/WES46:2"""), - ], ) entry( @@ -3959,9 +3753,6 @@ Uncertainty: 10.0 Bath gas: He """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963KAU/DEL659:9"""), - ], ) entry( @@ -4016,9 +3807,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989DAV/CHA1877-1885:1"""), - ], ) entry( @@ -4073,9 +3861,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988MIC/SUT3853:3"""), - ], ) entry( @@ -4128,9 +3913,6 @@ Excitation technique: Direct photolysis Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986FEL/MAD135-150:6"""), - ], ) entry( @@ -4185,9 +3967,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984MAD/FEL1857:1"""), - ], ) entry( @@ -4237,9 +4016,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985LER/SAN1447-1456:21"""), - ], ) entry( @@ -4292,9 +4068,6 @@ PrIMe Reaction: r00013781 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:00:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965DIX/SUT495:4"""), - ], ) entry( @@ -4344,9 +4117,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004ATK/BAU1461-1738:47"""), - ], ) entry( @@ -4396,9 +4166,6 @@ PrIMe Reaction: r00013781 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:17"""), - ], ) entry( @@ -4447,9 +4214,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:245"""), - ], ) entry( @@ -4499,9 +4263,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU1329-1499:45"""), - ], ) entry( @@ -4551,9 +4312,6 @@ PrIMe Reaction: r00013781 Uncertainty: 1.2 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DEM/SAN:227"""), - ], ) entry( @@ -4606,9 +4364,6 @@ PrIMe Reaction: r00013781 Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992OLD/LOG8426-8430:1"""), - ], ) entry( @@ -4659,9 +4414,6 @@ PrIMe Reaction: r00013781 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:111"""), - ], ) entry( @@ -4711,9 +4463,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:162"""), - ], ) entry( @@ -4764,9 +4513,6 @@ PrIMe Reaction: r00013781 Uncertainty: 1.26 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:89"""), - ], ) entry( @@ -4819,9 +4565,6 @@ PrIMe Reaction: r00013781 Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988MIC/SUT3853:2"""), - ], ) entry( @@ -4872,9 +4615,6 @@ PrIMe Reaction: r00013781 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:99"""), - ], ) entry( @@ -4923,9 +4663,6 @@ PrIMe Reaction: r00013781 Uncertainty: 1.41 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:110"""), - ], ) entry( @@ -4976,9 +4713,6 @@ PrIMe Reaction: r00013781 Uncertainty: 2.51 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:21"""), - ], ) entry( @@ -5028,9 +4762,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979ZEL18:3"""), - ], ) entry( @@ -5080,9 +4811,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979COH/WES46:1"""), - ], ) entry( @@ -5135,9 +4863,6 @@ PrIMe Reaction: r00013781 Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974GAR/MAL2290:2"""), - ], ) entry( @@ -5187,9 +4912,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973BAU/DRY107-118:1"""), - ], ) entry( @@ -5240,9 +4962,6 @@ PrIMe Reaction: r00013781 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WIL535-573:11"""), - ], ) entry( @@ -5296,9 +5015,6 @@ Uncertainty: 1.41 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972DIX219:3"""), - ], ) entry( @@ -5349,9 +5065,6 @@ PrIMe Reaction: r00013781 Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966DIX/WIL2877:3"""), - ], ) entry( @@ -5404,9 +5117,6 @@ PrIMe Reaction: r00013781 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965DIX/SUT495:2"""), - ], ) entry( @@ -5459,9 +5169,6 @@ Uncertainty: 10.0 Bath gas: He """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963KAU/DEL659:1"""), - ], ) entry( @@ -5520,9 +5227,6 @@ The overall uncertainty factor is given by the expression f(T) = 1.04*exp(50*(1/T-1/298)) (95% confidence limits). """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006ORK/KOZ6978-6985:2"""), - ], ) entry( @@ -5581,9 +5285,6 @@ The overall uncertainty factor is given by the expression f(T) = 1.04*exp(50*(1/T-1/298)) (95% confidence limits). """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006ORK/KOZ6978-6985:1"""), - ], ) entry( @@ -5639,9 +5340,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004KRA/MIC5643-5648:1"""), - ], ) entry( @@ -5696,9 +5394,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996TAL/GIE3037-3043:1"""), - ], ) entry( @@ -5753,9 +5448,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985ROT/JUS807:1"""), - ], ) entry( @@ -5811,9 +5503,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985FRA/JUS181:1"""), - ], ) entry( @@ -5868,9 +5557,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981RAV/NIC2498:1"""), - ], ) entry( @@ -5926,9 +5612,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981RAV/NIC2498:2"""), - ], ) entry( @@ -5983,9 +5666,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980TUL/RAV3126:2"""), - ], ) entry( @@ -6040,9 +5720,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975VAN/PEE745:4"""), - ], ) entry( @@ -6097,9 +5774,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975ATK/HAN1703:4"""), - ], ) entry( @@ -6154,9 +5828,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974SMI/ZEL1045:1"""), - ], ) entry( @@ -6211,9 +5882,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974GAR/MAL2290:1"""), - ], ) entry( @@ -6268,9 +5936,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973WES/DEH4061:4"""), - ], ) entry( @@ -6321,9 +5986,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973SMI/ZEL24C:1"""), - ], ) entry( @@ -6379,9 +6041,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973GAR/MAL61:2"""), - ], ) entry( @@ -6436,9 +6095,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971EBE/HOY713:1"""), - ], ) entry( @@ -6493,9 +6149,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV emission """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BRA/BEL129:3"""), - ], ) entry( @@ -6552,9 +6205,6 @@ Analytical technique: Vis-UV absorption Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969GRE5049:2"""), - ], ) entry( @@ -6610,9 +6260,6 @@ Analytical technique: Electron spin resonance (ESR or EPR) Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BAL/GER659-662:1"""), - ], ) entry( @@ -6664,9 +6311,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967AZA/ROM77-85:1"""), - ], ) entry( @@ -6721,9 +6365,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966RIP/GAR2285:1"""), - ], ) entry( @@ -6778,9 +6419,6 @@ Excitation technique: Thermal Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966BAL/GER659:1"""), - ], ) entry( @@ -6831,9 +6469,6 @@ PrIMe Reaction: r00013781 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002HAW/BAC1533-1541:10"""), - ], ) entry( @@ -6884,9 +6519,6 @@ PrIMe Reaction: r00013781 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002HAW/BAC1533-1541:9"""), - ], ) entry( @@ -6936,9 +6568,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998MAT/MAN4828-4836:1"""), - ], ) entry( @@ -6988,9 +6617,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ISA3832-3839:1"""), - ], ) entry( @@ -7040,9 +6666,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993COH/WIL5885-5897:1"""), - ], ) entry( @@ -7092,9 +6715,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990FIS/MIC2465-2471:1"""), - ], ) entry( @@ -7144,9 +6764,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990FIS/MIC2465-2471:2"""), - ], ) entry( @@ -7200,9 +6817,6 @@ Bath gas: Ar Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988MIC/SUT3853:1"""), - ], ) entry( @@ -7252,9 +6866,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985LER/SAN1447-1456:7"""), - ], ) entry( @@ -7304,9 +6915,6 @@ u""" PrIMe Reaction: r00013781 """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977SHA929:1"""), - ], ) entry( @@ -7358,9 +6966,6 @@ Bath gas: N2 Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 21:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965DIX/SUT255:4"""), - ], ) entry( @@ -7413,9 +7018,6 @@ PrIMe Reaction: r00002499 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:51:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:58"""), - ], ) entry( @@ -7468,9 +7070,6 @@ PrIMe Reaction: r00002499 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:51:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:73"""), - ], ) entry( @@ -7523,9 +7122,6 @@ PrIMe Reaction: r00002499 Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:51:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985GAR/TAN1851:1"""), - ], ) entry( @@ -7576,9 +7172,6 @@ PrIMe Reaction: r00002499 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 19:51:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:35"""), - ], ) entry( @@ -7633,9 +7226,6 @@ PrIMe Reaction: r00002499 Bath gas: He """, - history = [ - ("Thu Jul 12 19:51:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996PEE/VAN15124-15129:1"""), - ], ) entry( @@ -7692,9 +7282,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV emission """, - history = [ - ("Thu Jul 12 19:51:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975BEC/MAC1363:3"""), - ], ) entry( @@ -7750,9 +7337,6 @@ Uncertainty: 2.51 Bath gas: C2H2 """, - history = [ - ("Thu Jul 12 19:51:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974YAM/LAV17:1"""), - ], ) entry( @@ -7807,9 +7391,6 @@ PrIMe Reaction: r00002499 Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:51:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TAN/GAR563-572:4"""), - ], ) entry( @@ -7863,9 +7444,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002499/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:51:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969BRO/POR1035:2"""), - ], ) entry( @@ -7920,9 +7498,6 @@ A factor and sign on Ea given in table in paper are incorrect Note: Invalid activation energy uncertainty (1.164) found and ignored """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LAU/FAH2813-2832:7"""), - ], ) entry( @@ -7978,9 +7553,6 @@ Rate expressions for C2H + H2 -> C2H2 + H and C2H + C2H2 -> C4H2 + H were reported based on fits to data in the literature. """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003EIT/FRE391-414:8"""), - ], ) entry( @@ -8035,9 +7607,6 @@ PrIMe Reaction: r00002499 Bath gas: He """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996OPA/LEO19904-19910:4"""), - ], ) entry( @@ -8090,9 +7659,6 @@ PrIMe Reaction: r00002499 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:59"""), - ], ) entry( @@ -8145,9 +7711,6 @@ PrIMe Reaction: r00002499 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:108"""), - ], ) entry( @@ -8200,9 +7763,6 @@ PrIMe Reaction: r00002499 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:92"""), - ], ) entry( @@ -8255,9 +7815,6 @@ PrIMe Reaction: r00002499 Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985GAR/TAN1851:2"""), - ], ) entry( @@ -8308,9 +7865,6 @@ PrIMe Reaction: r00002499 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:107"""), - ], ) entry( @@ -8367,9 +7921,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997KRU/ROT2138-2146:2"""), - ], ) entry( @@ -8426,9 +7977,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Chemiluminescence """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996PEE/VAN15124-15129:2"""), - ], ) entry( @@ -8485,9 +8033,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996OPA/LEO19904-19910:3"""), - ], ) entry( @@ -8544,9 +8089,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993FAR/MOR12789-12792:2"""), - ], ) entry( @@ -8603,9 +8145,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992KOS/FUK9839-9843:2"""), - ], ) entry( @@ -8660,9 +8199,6 @@ PrIMe Reaction: r00002499 Bath gas: He """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996PEE/VAN15124-15129:3"""), - ], ) entry( @@ -8714,9 +8250,6 @@ u""" PrIMe Reaction: r00002499 """, - history = [ - ("Thu Jul 12 19:51:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982HAR/SCH5172-5173:1"""), - ], ) entry( @@ -8777,9 +8310,6 @@ PrIMe Reaction: r00009460 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:28:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:101"""), - ], ) entry( @@ -8842,9 +8372,6 @@ PrIMe Reaction: r00009460 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:28:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969BAL/WAL2116-2122:3"""), - ], ) entry( @@ -8910,9 +8437,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:28:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982CAO/BAC3039:1"""), - ], ) entry( @@ -8978,9 +8502,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:28:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968REI/LER3275:1"""), - ], ) entry( @@ -9042,9 +8563,6 @@ Derived from fits of a transition state theory model, the Marcus expression for correlation between reaction barriers and energetics, and analysis of experimental data reported in this reference. Transition state geometry and barriers were computed at several levels and Eckart-level tunneling contributions were applied. """, - history = [ - ("Thu Jul 12 20:28:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BRY/SLA6900-6909:8"""), - ], ) entry( @@ -9106,9 +8624,6 @@ Derived from fits of a transition state theory model, the Marcus expression for correlation between reaction barriers and energetics, and analysis of experimental data reported in this reference. Transition state geometry and barriers were computed at several levels and Eckart-level tunneling contributions were applied. """, - history = [ - ("Thu Jul 12 20:28:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BRY/SLA6900-6909:9"""), - ], ) entry( @@ -9170,9 +8685,6 @@ PrIMe Reaction: r00009460 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:28:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988MAN/LOU1547-1555:11"""), - ], ) entry( @@ -9232,9 +8744,6 @@ u""" PrIMe Reaction: r00009460 """, - history = [ - ("Thu Jul 12 20:28:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAL/LAN251:13"""), - ], ) entry( @@ -9296,9 +8805,6 @@ Fit of the combined data of 2001BRY/SLA6900-6909 and 1977JON/MOR1311. Conditions under which this expression is valid are not specified but were assumed to encompass the temperature ranges of the two studies. """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BRY/SLA6900-6909:10"""), - ], ) entry( @@ -9359,9 +8865,6 @@ PrIMe Reaction: r00009460 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:40"""), - ], ) entry( @@ -9422,9 +8925,6 @@ PrIMe Reaction: r00009460 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:39"""), - ], ) entry( @@ -9483,9 +8983,6 @@ PrIMe Reaction: r00009460 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:21"""), - ], ) entry( @@ -9546,9 +9043,6 @@ PrIMe Reaction: r00009460 Uncertainty: 1.26 """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984CAO/BAC961-966:1"""), - ], ) entry( @@ -9611,9 +9105,6 @@ PrIMe Reaction: r00009460 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974CAM/MAR1434:1"""), - ], ) entry( @@ -9675,9 +9166,6 @@ Bath gas: O2 Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964BAL/MEL1785:1"""), - ], ) entry( @@ -9745,9 +9233,6 @@ Error limits (2?igma? reflect only statistical contributions. """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BRY/SLA6900-6909:1"""), - ], ) entry( @@ -9812,9 +9297,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984CAO/BAC86:1"""), - ], ) entry( @@ -9874,9 +9356,6 @@ u""" PrIMe Reaction: r00009460 """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:2"""), - ], ) entry( @@ -9942,9 +9421,6 @@ Excitation technique: Electron beam Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978LED/VIL392:1"""), - ], ) entry( @@ -10010,9 +9486,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977JON/MOR1311:1"""), - ], ) entry( @@ -10077,9 +9550,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974CAM/MAR1434:2"""), - ], ) entry( @@ -10140,9 +9610,6 @@ PrIMe Reaction: r00009460 Uncertainty: 1.38 """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAK/BAL291:4"""), - ], ) entry( @@ -10207,9 +9674,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969AZA/FIL49:1"""), - ], ) entry( @@ -10272,9 +9736,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969AZA/FIL193-196:1"""), - ], ) entry( @@ -10336,9 +9797,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968PAR/ARA486:1"""), - ], ) entry( @@ -10403,9 +9861,6 @@ Excitation technique: Thermal Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967AZA577-584:3"""), - ], ) entry( @@ -10471,9 +9926,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965BAL/JAC423-433:1"""), - ], ) entry( @@ -10536,9 +9988,6 @@ Excitation technique: Ultrasonics Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963YAN562:1"""), - ], ) entry( @@ -10603,9 +10052,6 @@ Excitation technique: Thermal Analytical technique: Other """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963FEN/JON597:2"""), - ], ) entry( @@ -10670,9 +10116,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962GOR/NAL946:2"""), - ], ) entry( @@ -10736,9 +10179,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1953BER/LER50:1"""), - ], ) entry( @@ -10800,9 +10240,6 @@ Derived from fits of a transition state theory model, the Marcus expression for correlation between reaction barriers and energetics, and analysis of experimental data reported in this reference. Transition state geometry and barriers were computed at several levels and Eckart-level tunneling contributions were applied. """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BRY/SLA6900-6909:7"""), - ], ) entry( @@ -10864,9 +10301,6 @@ Derived from fits of a transition state theory model, the Marcus expression for correlation between reaction barriers and energetics, and analysis of experimental data reported in this reference. Transition state geometry and barriers were computed at several levels and Eckart-level tunneling contributions were applied. """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BRY/SLA6900-6909:6"""), - ], ) entry( @@ -10927,9 +10361,6 @@ PrIMe Reaction: r00009460 Uncertainty: 1.0700001 """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973CLA/DOV2147:3"""), - ], ) entry( @@ -10990,9 +10421,6 @@ PrIMe Reaction: r00009460 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 20:28:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964BAL/JAC423-433:2"""), - ], ) entry( @@ -11051,9 +10479,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 20:31:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:3"""), - ], ) entry( @@ -11108,9 +10533,6 @@ PrIMe Reaction: r00009467 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:31:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:9"""), - ], ) entry( @@ -11169,9 +10591,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 20:31:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:1"""), - ], ) entry( @@ -11229,9 +10648,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009476/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:31:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:27"""), - ], ) entry( @@ -11289,9 +10705,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 20:31:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:4"""), - ], ) entry( @@ -11350,9 +10763,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:31:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996LI/WIL1017-1024:3"""), - ], ) entry( @@ -11413,9 +10823,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Thu Jul 12 20:31:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992CRI/DOV169-185:5"""), - ], ) entry( @@ -11477,9 +10884,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:31:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981VAN/VAN473:3"""), - ], ) entry( @@ -11540,9 +10944,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:31:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981HOY/SIE149:2"""), - ], ) entry( @@ -11601,9 +11002,6 @@ PrIMe Reaction: r00009476 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:31:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979WES/DRY125:3"""), - ], ) entry( @@ -11661,9 +11059,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 20:31:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:2"""), - ], ) entry( @@ -11717,9 +11112,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009477/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:32:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:95"""), - ], ) entry( @@ -11772,9 +11164,6 @@ PrIMe Reaction: r00009477 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:4"""), - ], ) entry( @@ -11827,9 +11216,6 @@ PrIMe Reaction: r00009477 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:8"""), - ], ) entry( @@ -11884,9 +11270,6 @@ PrIMe Reaction: r00009477 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989CHO/LIN19-28:2"""), - ], ) entry( @@ -11940,9 +11323,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009477/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:10"""), - ], ) entry( @@ -11993,9 +11373,6 @@ PrIMe Reaction: r00009477 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:4"""), - ], ) entry( @@ -12055,9 +11432,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002FRI/DAV374-386:1"""), - ], ) entry( @@ -12118,9 +11492,6 @@ At pressures of a few millibars using the discharge flow method with electron paramagnetic resonance (EPR) for the detection of H and D atoms and laser-induced fluorescence (LIF) for the measurement of HCO. """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000OEH/WAG10500-10510:1"""), - ], ) entry( @@ -12172,9 +11543,6 @@ u""" PrIMe Reaction: r00009477 """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993IRD/KIE285-303:2"""), - ], ) entry( @@ -12231,9 +11599,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992CRI/DOV169-185:1"""), - ], ) entry( @@ -12291,9 +11656,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989CHO/LIN19-28:1"""), - ], ) entry( @@ -12350,9 +11712,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986VAN/OLD127:3"""), - ], ) entry( @@ -12409,9 +11768,6 @@ Excitation technique: Thermal Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982KLI/PEN869:2"""), - ], ) entry( @@ -12469,9 +11825,6 @@ Excitation technique: Thermal Analytical technique: Other (IR) """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980DEA/JOH41:3"""), - ], ) entry( @@ -12528,9 +11881,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979KLE1987:1"""), - ], ) entry( @@ -12587,9 +11937,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WES/DEH2213:1"""), - ], ) entry( @@ -12644,9 +11991,6 @@ PrIMe Reaction: r00009477 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989HID/OKI7134-7139:1"""), - ], ) entry( @@ -12701,9 +12045,6 @@ PrIMe Reaction: r00009477 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985SAI/KAK3109:2"""), - ], ) entry( @@ -12758,9 +12099,6 @@ PrIMe Reaction: r00009477 Bath gas: CH2O """, - history = [ - ("Thu Jul 12 20:32:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1956KLE/SCH50:1"""), - ], ) entry( @@ -12817,9 +12155,6 @@ PrIMe Reaction: r00009480 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:34:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:96"""), - ], ) entry( @@ -12880,9 +12215,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:34:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KNY/BEN11346-11354:4"""), - ], ) entry( @@ -12943,9 +12275,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:34:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984CAL/SMI119:2"""), - ], ) entry( @@ -13001,9 +12330,6 @@ u""" PrIMe Reaction: r00009480 """, - history = [ - ("Thu Jul 12 20:34:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KNY/BEN11346-11354:3"""), - ], ) entry( @@ -13059,9 +12385,6 @@ u""" PrIMe Reaction: r00009480 """, - history = [ - ("Thu Jul 12 20:34:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995MEB/MOR3440-3449:1"""), - ], ) entry( @@ -13117,9 +12440,6 @@ u""" PrIMe Reaction: r00009480 """, - history = [ - ("Thu Jul 12 20:34:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988WEI/BEN4080:5"""), - ], ) entry( @@ -13177,9 +12497,6 @@ PrIMe Reaction: r00009480 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:34:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988MAN/LOU1547-1555:10"""), - ], ) entry( @@ -13235,9 +12552,6 @@ u""" PrIMe Reaction: r00009480 """, - history = [ - ("Thu Jul 12 20:34:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987SCH/LOS300:8"""), - ], ) entry( @@ -13295,9 +12609,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009480/rk00000001.xml Bath gas: H2 """, - history = [ - ("Thu Jul 12 20:34:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BEN/HAU1735:6"""), - ], ) entry( @@ -13354,9 +12665,6 @@ PrIMe Reaction: r00009480 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:47"""), - ], ) entry( @@ -13414,9 +12722,6 @@ Uncertainty: 3.0 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:56"""), - ], ) entry( @@ -13471,9 +12776,6 @@ PrIMe Reaction: r00009480 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:27"""), - ], ) entry( @@ -13534,9 +12836,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981HAU/SAN149:1"""), - ], ) entry( @@ -13594,9 +12893,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977PEE969:1"""), - ], ) entry( @@ -13658,9 +12954,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974YAM938:1"""), - ], ) entry( @@ -13722,9 +13015,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974YAM532:1"""), - ], ) entry( @@ -13786,9 +13076,6 @@ Analytical technique: Other (direct) Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963AZA/NAL1095-1098:1"""), - ], ) entry( @@ -13854,9 +13141,6 @@ DrH = 7.6kcal/mol no uncertainties reported. """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007HUY/PAN2156-2165:1"""), - ], ) entry( @@ -13912,9 +13196,6 @@ u""" PrIMe Reaction: r00009480 """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998BHA/WES333-347:1"""), - ], ) entry( @@ -13970,9 +13251,6 @@ u""" PrIMe Reaction: r00009480 """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KNY/BEN11346-11354:1"""), - ], ) entry( @@ -14028,9 +13306,6 @@ u""" PrIMe Reaction: r00009480 """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988WEI/BEN4080:1"""), - ], ) entry( @@ -14088,9 +13363,6 @@ PrIMe Reaction: r00009480 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988MAN/LOU1547-1555:1"""), - ], ) entry( @@ -14149,9 +13421,6 @@ PrIMe Reaction: r00009480 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977JUS/ROT961:3"""), - ], ) entry( @@ -14210,9 +13479,6 @@ PrIMe Reaction: r00009480 Bath gas: C2H4 """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975NAM/SHE851:2"""), - ], ) entry( @@ -14269,9 +13535,6 @@ PrIMe Reaction: r00009480 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973PEE/MAH53C:1"""), - ], ) entry( @@ -14329,9 +13592,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009480/rk00000001.xml Bath gas: H2 """, - history = [ - ("Thu Jul 12 20:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BEN/HAU1735:2"""), - ], ) entry( @@ -14384,9 +13644,6 @@ PrIMe Reaction: r00009484 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:36:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:98"""), - ], ) entry( @@ -14437,9 +13694,6 @@ PrIMe Reaction: r00009484 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:36:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:109"""), - ], ) entry( @@ -14492,9 +13746,6 @@ PrIMe Reaction: r00009484 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:36:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974LLO169-228:9"""), - ], ) entry( @@ -14548,9 +13799,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009484/rk00000002.xml Bath gas: H2 """, - history = [ - ("Thu Jul 12 20:36:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BAL/JAC1676-1686:1"""), - ], ) entry( @@ -14602,9 +13850,6 @@ u""" PrIMe Reaction: r00009484 """, - history = [ - ("Thu Jul 12 20:36:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:31"""), - ], ) entry( @@ -14657,9 +13902,6 @@ PrIMe Reaction: r00009484 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:36:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:197"""), - ], ) entry( @@ -14712,9 +13954,6 @@ PrIMe Reaction: r00009484 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:36:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:235"""), - ], ) entry( @@ -14768,9 +14007,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009484/rk00000002.xml Bath gas: H2 """, - history = [ - ("Thu Jul 12 20:36:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BAL/JAC1676-1686:6"""), - ], ) entry( @@ -14822,9 +14058,6 @@ u""" PrIMe Reaction: r00009484 """, - history = [ - ("Thu Jul 12 20:36:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998LEE/HOC385-406:1"""), - ], ) entry( @@ -14876,9 +14109,6 @@ u""" PrIMe Reaction: r00009484 """, - history = [ - ("Thu Jul 12 20:36:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:36"""), - ], ) entry( @@ -14929,9 +14159,6 @@ PrIMe Reaction: r00009509 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:37:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:100"""), - ], ) entry( @@ -14986,9 +14213,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:37:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000MIC/SUT1471-1478:1"""), - ], ) entry( @@ -15043,9 +14267,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:37:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989KOI2480-2484:1"""), - ], ) entry( @@ -15095,9 +14316,6 @@ u""" PrIMe Reaction: r00009509 """, - history = [ - ("Thu Jul 12 20:37:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000MIC/SUT1471-1478:2"""), - ], ) entry( @@ -15147,9 +14365,6 @@ u""" PrIMe Reaction: r00009509 """, - history = [ - ("Thu Jul 12 20:37:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999KAR/OSH11918-11927:4"""), - ], ) entry( @@ -15202,9 +14417,6 @@ PrIMe Reaction: r00009509 Bath gas: CH4 """, - history = [ - ("Thu Jul 12 20:37:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972SKI/LIF3853:2"""), - ], ) entry( @@ -15255,9 +14467,6 @@ PrIMe Reaction: r00009509 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009509/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:37:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968MAY/SCH2628-2631:10"""), - ], ) entry( @@ -15308,9 +14517,6 @@ PrIMe Reaction: r00009509 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:37:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:171"""), - ], ) entry( @@ -15361,9 +14567,6 @@ PrIMe Reaction: r00009509 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:37:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:217"""), - ], ) entry( @@ -15412,9 +14615,6 @@ PrIMe Reaction: r00009509 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 20:37:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:165"""), - ], ) entry( @@ -15468,9 +14668,6 @@ Uncertainty: 3.3900001 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:37:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983PRA/WOO2597:1"""), - ], ) entry( @@ -15521,9 +14718,6 @@ PrIMe Reaction: r00009509 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:37:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974LLO169-228:17"""), - ], ) entry( @@ -15576,9 +14770,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. """, - history = [ - ("Thu Jul 12 20:37:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007MOU/SAH1901-1913:1"""), - ], ) entry( @@ -15631,9 +14822,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. """, - history = [ - ("Thu Jul 12 20:37:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007MOU/SAH1901-1913:2"""), - ], ) entry( @@ -15683,9 +14871,6 @@ u""" PrIMe Reaction: r00009509 """, - history = [ - ("Thu Jul 12 20:37:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999KAR/OSH11918-11927:3"""), - ], ) entry( @@ -15742,9 +14927,6 @@ PrIMe Reaction: r00010849 Uncertainty: 1.6 """, - history = [ - ("Thu Jul 12 20:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:166"""), - ], ) entry( @@ -15802,9 +14984,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010849/rk00000001.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:24"""), - ], ) entry( @@ -15860,9 +15039,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996MA/LIU37-44:1"""), - ], ) entry( @@ -15918,9 +15094,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985LER/SAN1447-1456:13"""), - ], ) entry( @@ -15988,10 +15161,6 @@ Literature results are discussed and compared and a rate expression covering the temperature range of 195-2025 K is given. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005SRI/SU1857-1863:2"""), - ("Wed Jul 18 14:47:00 2012","Sean Troiano ","action","""Fixed pressure range according to http://pubs.acs.org/doi/full/10.1021/jp040679j"""), - ], ) entry( @@ -16047,9 +15216,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002BON/DAE4384-4389:2"""), - ], ) entry( @@ -16104,9 +15270,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:88"""), - ], ) entry( @@ -16162,9 +15325,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:58"""), - ], ) entry( @@ -16220,9 +15380,6 @@ PrIMe Reaction: r00010849 Uncertainty: 1.1 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DEM/SAN:88"""), - ], ) entry( @@ -16279,9 +15436,6 @@ PrIMe Reaction: r00010849 Uncertainty: 1.41 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:28"""), - ], ) entry( @@ -16337,9 +15491,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:59"""), - ], ) entry( @@ -16396,9 +15547,6 @@ PrIMe Reaction: r00010849 Uncertainty: 1.26 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:22"""), - ], ) entry( @@ -16455,9 +15603,6 @@ PrIMe Reaction: r00010849 Uncertainty: 1.4 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:22"""), - ], ) entry( @@ -16516,9 +15661,6 @@ PrIMe Reaction: r00010849 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986FEL/MAD135-150:2"""), - ], ) entry( @@ -16575,9 +15717,6 @@ PrIMe Reaction: r00010849 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986BAU/BOW465:1"""), - ], ) entry( @@ -16634,9 +15773,6 @@ PrIMe Reaction: r00010849 Uncertainty: 1.2 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK69:9"""), - ], ) entry( @@ -16691,9 +15827,6 @@ PrIMe Reaction: r00010849 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:13"""), - ], ) entry( @@ -16751,9 +15884,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010849/rk00000001.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:1"""), - ], ) entry( @@ -16809,9 +15939,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979ZEL18:1"""), - ], ) entry( @@ -16870,9 +15997,6 @@ PrIMe Reaction: r00010849 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978ERN/WAG409:2"""), - ], ) entry( @@ -16929,9 +16053,6 @@ PrIMe Reaction: r00010849 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WIL535-573:2"""), - ], ) entry( @@ -16990,9 +16111,6 @@ PrIMe Reaction: r00010849 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967WIL/WES1143-1150:1"""), - ], ) entry( @@ -17052,9 +16170,6 @@ Bath gas: N2 Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967DIX/WIL951-958:2"""), - ], ) entry( @@ -17125,10 +16240,6 @@ Literature results are discussed and compared and a rate expression covering the temperature range of 195-2025 K is given. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005SRI/SU1857-1863:1"""), - ("Wed Jul 18 14:47:00 2012","Sean Troiano ","action","""Fixed pressure range according to http://pubs.acs.org/doi/full/10.1021/jp040679j"""), - ], ) entry( @@ -17193,9 +16304,6 @@ OH produced through 193 nm photolysis of N2O -> N2 + O(1D), then O(1D) + H2O -> 2OH. OH detected using LIF at 282 nm excitation monitoring fluor. at 308-316 nm. Typical conc. CH4 1-4E16, C3H8 1-3E15, Cl2 1-5E15 molecules/cm3. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004BRY/KNY10464-10472:3"""), - ], ) entry( @@ -17258,9 +16366,6 @@ Time resolution: In real time Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002BON/DAE4384-4389:1"""), - ], ) entry( @@ -17321,9 +16426,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997GIE/TAL3125-3134:1"""), - ], ) entry( @@ -17384,9 +16486,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994MEL/TET473-487:1"""), - ], ) entry( @@ -17447,9 +16546,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993SHA/SMI631-638:1"""), - ], ) entry( @@ -17510,9 +16606,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993DUN/TUL11148-11150:1"""), - ], ) entry( @@ -17573,9 +16666,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992LAN/LEB1487-1492:1"""), - ], ) entry( @@ -17636,9 +16726,6 @@ Excitation technique: Electron beam Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992FIN/EZE1371-1374:2"""), - ], ) entry( @@ -17699,9 +16786,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991VAG/RAV406-409:1"""), - ], ) entry( @@ -17762,9 +16846,6 @@ Excitation technique: Direct photolysis Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986FEL/MAD135-150:3"""), - ], ) entry( @@ -17825,9 +16906,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985MAD/FEL703:1"""), - ], ) entry( @@ -17888,9 +16966,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984JON/MUL4100:1"""), - ], ) entry( @@ -17951,9 +17026,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983BAU/CRA689:1"""), - ], ) entry( @@ -18014,9 +17086,6 @@ Excitation technique: Electron beam Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982JEO/KAU1808:2"""), - ], ) entry( @@ -18077,9 +17146,6 @@ Excitation technique: Thermal Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982FAI/SMI107:1"""), - ], ) entry( @@ -18140,9 +17206,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980TUL/RAV3126:1"""), - ], ) entry( @@ -18203,9 +17266,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976ZEL/STE397:1"""), - ], ) entry( @@ -18266,9 +17326,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975ZEL1:1"""), - ], ) entry( @@ -18329,9 +17386,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975STE/ZEL31:1"""), - ], ) entry( @@ -18392,9 +17446,6 @@ Excitation technique: Ultrasonics Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975GOR/MUL289:1"""), - ], ) entry( @@ -18455,9 +17506,6 @@ Excitation technique: Electron beam Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974MAR/KAU80:1"""), - ], ) entry( @@ -18518,9 +17566,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974DAV/FIS2213:1"""), - ], ) entry( @@ -18581,9 +17626,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973PEE/MAH133:3"""), - ], ) entry( @@ -18640,9 +17682,6 @@ PrIMe Reaction: r00010849 Uncertainty: 1.38 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAK/BAL291:1"""), - ], ) entry( @@ -18704,9 +17743,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:1"""), - ], ) entry( @@ -18767,9 +17803,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967HOR/NOR1373:1"""), - ], ) entry( @@ -18830,9 +17863,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963FRI560:1"""), - ], ) entry( @@ -18891,9 +17921,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961FEN/JON2200-2203:1"""), - ], ) entry( @@ -18953,9 +17980,6 @@ The title reaction was modeled using ab initio MP2 and a hybrid density functional method (BHandHLYP) methods, and the 6-311G(d,p) basis set. Single-point calculations at the CCSD(T) level were carried out at the optimized geometries. Hindered Internal Rotation partition functions calculations were explicitly carried out and included in the total partition functions. The explicit participation of the tunnel effect was taken into account. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005BRA/ALV213-223:3"""), - ], ) entry( @@ -19015,9 +18039,6 @@ Calculations at several other levels of theory also presented. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001MAS/GON4515-4526:1"""), - ], ) entry( @@ -19076,9 +18097,6 @@ Rate constants calculated at several temperatures using the VTST-ISPE mapped interpolation scheme at the CCSD(T)-SAC//MP2cc-pVTZ level of theory. Parameters are from a fit by the abstractor to these data. Rate constants were also calculated at other levels of theory and at this level of theory but with a single-point energy approach. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001MAS/GON2154-2165:1"""), - ], ) entry( @@ -19134,9 +18152,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998SCH/MAR10074-10081:2"""), - ], ) entry( @@ -19192,9 +18207,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993MEL/TRU1013-1027:1"""), - ], ) entry( @@ -19254,9 +18266,6 @@ Extended Arrhenius expression fit by NIST to authors reported calculated data when they employed a free rotor approximation for the torsional mode. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993DOB/DIX8852-8858:3"""), - ], ) entry( @@ -19316,9 +18325,6 @@ Extended Arrhenius expression fit by NIST to authors reported calculated data when they employed a harmonic oscillator approximation for the torsional mode. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993DOB/DIX8852-8858:2"""), - ], ) entry( @@ -19378,9 +18384,6 @@ Extended Arrhenius expression fit by NIST to authors reported calculated data when they employed a harmonic oscillator approximation for the torsional mode. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993DOB/DIX8852-8858:4"""), - ], ) entry( @@ -19440,9 +18443,6 @@ Extended Arrhenius expression fit by NIST to authors reported calculated data when they employed a free rotor approximation for the torsional mode. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993DOB/DIX8852-8858:5"""), - ], ) entry( @@ -19502,9 +18502,6 @@ Extended Arrhenius expression fit by NIST to authors reported calculated data when they employed a harmonic oscillator approximation for the torsional mode. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993DOB/DIX8852-8858:6"""), - ], ) entry( @@ -19564,9 +18561,6 @@ Extended Arrhenius expression fit by NIST to authors reported calculated data when they employed a free rotor approximation for the torsional mode. """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993DOB/DIX8852-8858:1"""), - ], ) entry( @@ -19622,9 +18616,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:1"""), - ], ) entry( @@ -19680,9 +18671,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TRU/TRU1761:1"""), - ], ) entry( @@ -19738,9 +18726,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990GON/MCD7467-7471:1"""), - ], ) entry( @@ -19796,9 +18781,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987COH/BEN162-170:3"""), - ], ) entry( @@ -19854,9 +18836,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985LER/SAN1447-1456:2"""), - ], ) entry( @@ -19912,9 +18891,6 @@ u""" PrIMe Reaction: r00010849 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982COH1339:1"""), - ], ) entry( @@ -19971,9 +18947,6 @@ PrIMe Reaction: r00010849 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:41:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978SHA1179:1"""), - ], ) entry( @@ -20047,9 +19020,6 @@ NOTE The rate expression given for the CH3CH2O+H2 channel (k3) in Table II of the paper appears to be incorrect. The correct rate expressions can be found in the text. """, - history = [ - ("Thu Jul 12 19:35:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003PAR/XU9990-9996:4"""), - ], ) entry( @@ -20123,9 +19093,6 @@ NOTE The rate expression given for the CH3CH2O+H2 channel (k3) in Table II of the paper appears to be incorrect. The correct rate expressions can be found in the text. """, - history = [ - ("Thu Jul 12 19:35:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003PAR/XU9990-9996:5"""), - ], ) entry( @@ -20194,9 +19161,6 @@ Time resolution: In real time Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:35:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973ADE/WAG712:2"""), - ], ) entry( @@ -20269,9 +19233,6 @@ There is a disagreement between the calculated value for the total rate with experimental measurements by Adler and Wagner Ber. Buns. Phys. Chem. 77, 712 (1973), the calc values being 2-3 times lower. The current authors attribute the difference to incorrect assumptions regarding secondary reactions in the experimental measurements, and they employing modeling to demonstrate such. """, - history = [ - ("Thu Jul 12 19:35:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003PAR/XU9990-9996:2"""), - ], ) entry( @@ -20343,9 +19304,6 @@ 27.2 kcal/mol for CH3CH2* + H2O channel The first channel dominates at all temperatures, the second channel begins to contribute at about 1000 K and is roughly equal at 3000 K, the third channel is <5% even at 3000 K. The fourth channel is kinetically insignificant. """, - history = [ - ("Thu Jul 12 19:35:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003PAR/XU9990-9996:3"""), - ], ) entry( @@ -20413,9 +19371,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001950/rk00000002.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:38:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:25"""), - ], ) entry( @@ -20482,9 +19437,6 @@ PrIMe Reaction: r00001950 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:35"""), - ], ) entry( @@ -20552,9 +19504,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001950/rk00000002.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:32"""), - ], ) entry( @@ -20619,9 +19568,6 @@ PrIMe Reaction: r00001950 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:18"""), - ], ) entry( @@ -20687,9 +19633,6 @@ u""" PrIMe Reaction: r00001950 """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978ART/BEL37-74:5"""), - ], ) entry( @@ -20761,9 +19704,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987MOL/MOZ660:1"""), - ], ) entry( @@ -20834,9 +19774,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979ROT/JUS577:2"""), - ], ) entry( @@ -20907,9 +19844,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979ROT/JUS1339:6"""), - ], ) entry( @@ -20980,9 +19914,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BRA/WES558:1"""), - ], ) entry( @@ -21054,9 +19985,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974YAM/RYB321:1"""), - ], ) entry( @@ -21127,9 +20055,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972PAC/PUR1462:2"""), - ], ) entry( @@ -21198,9 +20123,6 @@ PrIMe Reaction: r00001950 Bath gas: (CH3)2O """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977HEL/MAN4128:2"""), - ], ) entry( @@ -21267,9 +20189,6 @@ PrIMe Reaction: r00001950 Uncertainty: 1.02 """, - history = [ - ("Thu Jul 12 19:38:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973CLA/DOV2147:2"""), - ], ) entry( @@ -21332,9 +20251,6 @@ PrIMe Reaction: r00001957 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:39:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:17"""), - ], ) entry( @@ -21399,9 +20315,6 @@ PrIMe Reaction: r00001957 Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:39:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989WAN/OLD973-981:1"""), - ], ) entry( @@ -21465,9 +20378,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 19:39:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:7"""), - ], ) entry( @@ -21533,9 +20443,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001957/rk00000001.xml Bath gas: (CD3)2CO """, - history = [ - ("Thu Jul 12 19:39:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966SHA/THY104:3"""), - ], ) entry( @@ -21598,9 +20505,6 @@ PrIMe Reaction: r00001957 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:39:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:7"""), - ], ) entry( @@ -21666,9 +20570,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:39:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963SHA/HAR2455-2461:2"""), - ], ) entry( @@ -21732,9 +20633,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 19:39:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:5"""), - ], ) entry( @@ -21798,9 +20696,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001965/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:40:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:23"""), - ], ) entry( @@ -21864,9 +20759,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 19:40:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:8"""), - ], ) entry( @@ -21930,9 +20822,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001965/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:40:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:8"""), - ], ) entry( @@ -21997,9 +20886,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:40:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963SHA/HAR2455-2461:3"""), - ], ) entry( @@ -22063,9 +20949,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 19:40:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:6"""), - ], ) entry( @@ -22125,9 +21008,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001966/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:40:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:18"""), - ], ) entry( @@ -22186,9 +21066,6 @@ PrIMe Reaction: r00001966 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:40:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008HUY/TRU107-118:1"""), - ], ) entry( @@ -22247,9 +21124,6 @@ PrIMe Reaction: r00001966 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:3"""), - ], ) entry( @@ -22308,9 +21182,6 @@ PrIMe Reaction: r00001966 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:3"""), - ], ) entry( @@ -22370,9 +21241,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001966/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:4"""), - ], ) entry( @@ -22430,9 +21298,6 @@ u""" PrIMe Reaction: r00001966 """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985HSU/LIN95:1"""), - ], ) entry( @@ -22489,9 +21354,6 @@ PrIMe Reaction: r00001966 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:2"""), - ], ) entry( @@ -22554,9 +21416,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989CHO/SAN801-808:1"""), - ], ) entry( @@ -22620,9 +21479,6 @@ Excitation technique: Thermal Analytical technique: Other """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989CHO/SAN5143-5147:1"""), - ], ) entry( @@ -22685,9 +21541,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983ANA749:1"""), - ], ) entry( @@ -22751,9 +21604,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978MAN/PAC1307:1"""), - ], ) entry( @@ -22816,9 +21666,6 @@ Energies, frequencies, and bond length information for the intermediates and transition states are presented. """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003LIU/LI7214-7221:1"""), - ], ) entry( @@ -22884,9 +21731,6 @@ Fits given here in database are NIST fits to curves in Figure 3 in paper. Rate expressions NOT given in paper. """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003CHE/ZHA2929-2933:1"""), - ], ) entry( @@ -22947,9 +21791,6 @@ PrIMe Reaction: r00001966 Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:40:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989CHO/SAN5143-5147:2"""), - ], ) entry( @@ -23013,9 +21854,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001968/rk00000002.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:41:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:19"""), - ], ) entry( @@ -23077,9 +21915,6 @@ u""" PrIMe Reaction: r00001968 """, - history = [ - ("Thu Jul 12 19:41:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987SCH/LOS300:3"""), - ], ) entry( @@ -23142,9 +21977,6 @@ PrIMe Reaction: r00001968 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 19:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:42"""), - ], ) entry( @@ -23208,9 +22040,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001968/rk00000002.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:49"""), - ], ) entry( @@ -23271,9 +22100,6 @@ PrIMe Reaction: r00001968 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:25"""), - ], ) entry( @@ -23341,9 +22167,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990ZHA/BAC21-35:1"""), - ], ) entry( @@ -23410,9 +22233,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989AHO/LIN1-20:2"""), - ], ) entry( @@ -23479,9 +22299,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989AHO/LIN1-20:1"""), - ], ) entry( @@ -23549,9 +22366,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988AHO/BAC578:1"""), - ], ) entry( @@ -23618,9 +22432,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Thu Jul 12 19:41:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979TAB/BAU63:4"""), - ], ) entry( @@ -23679,9 +22490,6 @@ PrIMe Reaction: r00001973 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:42:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:26"""), - ], ) entry( @@ -23741,9 +22549,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001973/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:42:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:21"""), - ], ) entry( @@ -23807,9 +22612,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:42:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988BAL/JON199-207:1"""), - ], ) entry( @@ -23869,9 +22671,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001973/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:42:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:165"""), - ], ) entry( @@ -23928,9 +22727,6 @@ PrIMe Reaction: r00002003 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:42:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:29"""), - ], ) entry( @@ -23987,9 +22783,6 @@ PrIMe Reaction: r00002003 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:42:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:23"""), - ], ) entry( @@ -24045,9 +22838,6 @@ u""" PrIMe Reaction: r00002003 """, - history = [ - ("Thu Jul 12 19:42:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978SHA1179:2"""), - ], ) entry( @@ -24106,9 +22896,6 @@ PrIMe Reaction: r00002003 Bath gas: CH4 """, - history = [ - ("Thu Jul 12 19:42:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972SKI/LIF3853:1"""), - ], ) entry( @@ -24165,9 +22952,6 @@ PrIMe Reaction: r00002003 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002003/rk00000002.xml """, - history = [ - ("Thu Jul 12 19:42:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968MAY/SCH2628-2631:4"""), - ], ) entry( @@ -24227,9 +23011,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002425/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:51:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:68"""), - ], ) entry( @@ -24289,9 +23070,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002425/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:51:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:15"""), - ], ) entry( @@ -24358,9 +23136,6 @@ Chemiluminescence from CCH + O2-> CH + CO2used to monitor CCH. """, - history = [ - ("Thu Jul 12 19:51:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000CEU/NGU412-420:1"""), - ], ) entry( @@ -24424,9 +23199,6 @@ Time resolution: In real time Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 19:51:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996OPA/LEO4888-4892:2"""), - ], ) entry( @@ -24489,9 +23261,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 19:51:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996OPA/LEO4888-4892:1"""), - ], ) entry( @@ -24558,9 +23327,6 @@ PrIMe Reaction: r00002782 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:55:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:40"""), - ], ) entry( @@ -24627,9 +23393,6 @@ PrIMe Reaction: r00002782 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002782/rk00000003.xml """, - history = [ - ("Thu Jul 12 19:55:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:6"""), - ], ) entry( @@ -24698,9 +23461,6 @@ PrIMe Reaction: r00002782 Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:55:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989HID/OKI689-701:4"""), - ], ) entry( @@ -24767,9 +23527,6 @@ PrIMe Reaction: r00002782 Uncertainty: 1.5 """, - history = [ - ("Thu Jul 12 19:55:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:48"""), - ], ) entry( @@ -24838,9 +23595,6 @@ PrIMe Reaction: r00002782 Bath gas: N2 """, - history = [ - ("Thu Jul 12 19:55:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973BAL/WAL826:2"""), - ], ) entry( @@ -24909,9 +23663,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:57:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986MAR/PUR929:1"""), - ], ) entry( @@ -24972,9 +23723,6 @@ PrIMe Reaction: r00003234 Bath gas: N2 """, - history = [ - ("Thu Jul 12 19:58:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984BAL/KEE435:6"""), - ], ) entry( @@ -25038,9 +23786,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:58:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983LIF/BEN1782:5"""), - ], ) entry( @@ -25102,9 +23847,6 @@ u""" PrIMe Reaction: r00005745 """, - history = [ - ("Thu Jul 12 20:16:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992TSA3-8:1"""), - ], ) entry( @@ -25167,9 +23909,6 @@ PrIMe Reaction: r00005745 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:16:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:59"""), - ], ) entry( @@ -25232,9 +23971,6 @@ PrIMe Reaction: r00005745 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005745/rk00000007.xml """, - history = [ - ("Thu Jul 12 20:16:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:11"""), - ], ) entry( @@ -25297,9 +24033,6 @@ PrIMe Reaction: r00005745 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:16:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:73"""), - ], ) entry( @@ -25362,9 +24095,6 @@ PrIMe Reaction: r00005745 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005745/rk00000007.xml """, - history = [ - ("Thu Jul 12 20:16:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:13"""), - ], ) entry( @@ -25435,9 +24165,6 @@ The uncertainty of log(A) is +/- 0.48. """, - history = [ - ("Thu Jul 12 20:17:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007TAK/YAM97-108:4"""), - ], ) entry( @@ -25504,9 +24231,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:17:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007TAK/YAM97-108:3"""), - ], ) entry( @@ -25575,9 +24299,6 @@ The high-temperature pyrolysis of dimethyl ether (DME) was studied behind reflected shock waves using single-pulse (reaction time between 1.3 and 2.9 ms), time-resolved IR absorption (3.39 mm), IR emission (4.24mm), and UV absorption (216 nm) methods. The studies were done using DME-Ar, DME-H2-Ar, DME-CO-Ar and DME-CH2O-Ar mixtures. From a computer simulation, a 94-reaction mechanism that could explain all exp. data was constructed. """, - history = [ - ("Thu Jul 12 20:17:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000HID/SAT1-22:2"""), - ], ) entry( @@ -25644,9 +24365,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:17:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981LEE/MAC2839:2"""), - ], ) entry( @@ -25713,9 +24431,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:17:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979FAU/HOY532:2"""), - ], ) entry( @@ -25784,9 +24499,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:17:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974MEA/KIM2650:3"""), - ], ) entry( @@ -25854,9 +24566,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009459/rk00000002.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:27:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:47"""), - ], ) entry( @@ -25924,9 +24633,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009459/rk00000002.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:27:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:39"""), - ], ) entry( @@ -25998,9 +24704,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:27:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984MAR/PUR2999:1"""), - ], ) entry( @@ -26072,9 +24775,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:27:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984MAR/PUR2999:2"""), - ], ) entry( @@ -26140,9 +24840,6 @@ u""" PrIMe Reaction: r00009459 """, - history = [ - ("Thu Jul 12 20:27:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:5"""), - ], ) entry( @@ -26211,9 +24908,6 @@ PrIMe Reaction: r00009459 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:27:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BAK/BAL2812:6"""), - ], ) entry( @@ -26282,9 +24976,6 @@ PrIMe Reaction: r00009459 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:27:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989HID/OKI689-701:3"""), - ], ) entry( @@ -26344,9 +25035,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009465/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:31:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:93"""), - ], ) entry( @@ -26406,9 +25094,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009482/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:36:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:97"""), - ], ) entry( @@ -26465,9 +25150,6 @@ PrIMe Reaction: r00009482 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:36:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:53"""), - ], ) entry( @@ -26530,9 +25212,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:36:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976WHY/MIC4871:1"""), - ], ) entry( @@ -26595,9 +25274,6 @@ Excitation technique: Thermal Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 20:36:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973ADE/WAG332:1"""), - ], ) entry( @@ -26654,9 +25330,6 @@ The k(T) dependence is the result of TST calculations based on high-level quantum chemical calculations of the PES and comparison with the experimental data. """, - history = [ - ("Thu Jul 12 20:39:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005CAR/NGU114307:2"""), - ], ) entry( @@ -26713,9 +25386,6 @@ PrIMe Reaction: r00010403 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:39:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988LIU/MUL5942:1"""), - ], ) entry( @@ -26770,9 +25440,6 @@ PrIMe Reaction: r00010403 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:39:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:71"""), - ], ) entry( @@ -26835,9 +25502,6 @@ No direct measurements of rate constants. Rate constants reported are either from estimates or optimization fits. Enthalpies of formation were also allowed to be varied in fits. This paper is combined experimental and modeling. These measurements consist of shock tube oxidation of C2H2 at temperatures of 1150-2130 K, pressures of 0.9-1.9 atm, with lean to rich conditions (Phi = 0.06 to 1.7). CO produced was detected using CO laser absorption at 2077.1 cm-1 """, - history = [ - ("Thu Jul 12 20:39:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003EIT/FRE391-414:4"""), - ], ) entry( @@ -26897,9 +25561,6 @@ Analytical technique: Vis-UV absorption Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:39:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LIU/JON687-691:2"""), - ], ) entry( @@ -26958,9 +25619,6 @@ Analytical technique: Vis-UV absorption Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:39:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1949AVR/LOR867:3"""), - ], ) entry( @@ -27014,9 +25672,6 @@ u""" PrIMe Reaction: r00010403 """, - history = [ - ("Thu Jul 12 20:39:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989MIL/MEL1031-1039:3"""), - ], ) entry( @@ -27071,9 +25726,6 @@ PrIMe Reaction: r00010403 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:39:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969BRO/POR1035:1"""), - ], ) entry( @@ -27134,9 +25786,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 20:41:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:11"""), - ], ) entry( @@ -27193,9 +25842,6 @@ PrIMe Reaction: r00010587 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:41:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:8"""), - ], ) entry( @@ -27256,9 +25902,6 @@ Reported uncertainties are two sigma and are precision only. """, - history = [ - ("Thu Jul 12 20:41:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002GAL/ALV4648-4662:8"""), - ], ) entry( @@ -27319,9 +25962,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 20:41:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:9"""), - ], ) entry( @@ -27381,9 +26021,6 @@ PrIMe Reaction: r00010587 Bath gas: He """, - history = [ - ("Thu Jul 12 20:41:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984LOR/RHA158:1"""), - ], ) entry( @@ -27443,9 +26080,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 20:47:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:12"""), - ], ) entry( @@ -27507,9 +26141,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011303/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:47:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981TSU/HAS61:6"""), - ], ) entry( @@ -27567,9 +26198,6 @@ PrIMe Reaction: r00011303 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 20:47:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:64"""), - ], ) entry( @@ -27630,9 +26258,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:47:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996LI/WIL1017-1024:1"""), - ], ) entry( @@ -27696,9 +26321,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:47:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981VAN/VAN473:2"""), - ], ) entry( @@ -27759,9 +26381,6 @@ PrIMe Reaction: r00011303 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:47:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979WES/DRY125:2"""), - ], ) entry( @@ -27824,9 +26443,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:47:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975BOW343:2"""), - ], ) entry( @@ -27887,9 +26503,6 @@ Reported uncertainties are two sigma and are precision only. """, - history = [ - ("Thu Jul 12 20:47:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002GAL/ALV4648-4662:7"""), - ], ) entry( @@ -27949,9 +26562,6 @@ The calculated rate constants are in good agreement with experiment. """, - history = [ - ("Thu Jul 12 20:47:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999JOD/RAY3750-3765:10"""), - ], ) entry( @@ -28013,9 +26623,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011303/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:47:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981TSU/HAS61:3"""), - ], ) entry( @@ -28071,9 +26678,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011341/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:48:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:183"""), - ], ) entry( @@ -28128,9 +26732,6 @@ Pressure dependence: None reported Note: Invalid activation energy uncertainty (1.247) found and ignored """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:53"""), - ], ) entry( @@ -28185,9 +26786,6 @@ PrIMe Reaction: r00011341 Note: Invalid activation energy uncertainty (1.247) found and ignored """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:31"""), - ], ) entry( @@ -28242,9 +26840,6 @@ PrIMe Reaction: r00011341 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:6"""), - ], ) entry( @@ -28299,9 +26894,6 @@ PrIMe Reaction: r00011341 Note: Invalid activation energy uncertainty (1.247) found and ignored """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:35"""), - ], ) entry( @@ -28357,9 +26949,6 @@ Uncertainty: 1.26 Note: Invalid activation energy uncertainty (1.247) found and ignored """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:2"""), - ], ) entry( @@ -28415,9 +27004,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011341/rk00000001.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:8"""), - ], ) entry( @@ -28470,9 +27056,6 @@ PrIMe Reaction: r00011341 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:3"""), - ], ) entry( @@ -28527,9 +27110,6 @@ PrIMe Reaction: r00011341 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WIL535-573:1"""), - ], ) entry( @@ -28595,9 +27175,6 @@ The authors estimate the uncertainty in their absolute rates to be +/- 15% at 1229 K and +/- 25% at 1595 K, taking into account both experimental and mechanism-induced contributions. """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005VAS/DAV98-109:2"""), - ], ) entry( @@ -28656,9 +27233,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988ZAB/FLE117:1"""), - ], ) entry( @@ -28717,9 +27291,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986VAN/OLD127:2"""), - ], ) entry( @@ -28779,9 +27350,6 @@ Excitation technique: Thermal Analytical technique: Other (IR) """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980DEA/JOH41:2"""), - ], ) entry( @@ -28840,9 +27408,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978SMI519:1"""), - ], ) entry( @@ -28902,9 +27467,6 @@ Analytical technique: Resonance fluorescence Note: Invalid activation energy uncertainty (1.247) found and ignored """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978ATK/PIT3581:1"""), - ], ) entry( @@ -28964,9 +27526,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977VAN/VAN1133:1"""), - ], ) entry( @@ -29025,9 +27584,6 @@ Excitation technique: Thermal Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965WES/FRI473:1"""), - ], ) entry( @@ -29083,9 +27639,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory. """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006XU/ZHU322-326:1"""), - ], ) entry( @@ -29141,9 +27694,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory. """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006XU/ZHU322-326:2"""), - ], ) entry( @@ -29197,9 +27747,6 @@ u""" PrIMe Reaction: r00011341 """, - history = [ - ("Thu Jul 12 20:48:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992FRA7597-7602:1"""), - ], ) entry( @@ -29259,9 +27806,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011431/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:50:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:199"""), - ], ) entry( @@ -29322,9 +27866,6 @@ Abstracter fit reported rate constants to modified Arrhenius expression. Small tunneling corrections (not included in calculations of present rate constants) indicate that tunneling makes a significant contribution at low temperatures (see text). """, - history = [ - ("Thu Jul 12 20:50:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002LIU/DIN1021-1027:1"""), - ], ) entry( @@ -29383,9 +27924,6 @@ PrIMe Reaction: r00011431 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:46"""), - ], ) entry( @@ -29445,9 +27983,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011431/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:53"""), - ], ) entry( @@ -29504,9 +28039,6 @@ PrIMe Reaction: r00011431 Uncertainty: 2.51 """, - history = [ - ("Thu Jul 12 20:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:26"""), - ], ) entry( @@ -29569,9 +28101,6 @@ Time resolution: In real time Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998BHA/WES333-347:2"""), - ], ) entry( @@ -29634,9 +28163,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 20:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989WES/THO863-871:1"""), - ], ) entry( @@ -29699,9 +28225,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TUL510:1"""), - ], ) entry( @@ -29764,9 +28287,6 @@ Excitation technique: Chemical activation Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987LIU/MUL25:1"""), - ], ) entry( @@ -29829,9 +28349,6 @@ Analytical technique: Vis-UV absorption Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1949AVR/LOR867:2"""), - ], ) entry( @@ -29891,9 +28408,6 @@ The rate constant was determined using the CVT method with the molecular-property data obtained at the RQCISD(T)/cc-pV∞Z//UB3LYP/6-311++G(d,p) level """, - history = [ - ("Thu Jul 12 20:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008HUY/BAR1436-1444:3"""), - ], ) entry( @@ -29954,9 +28468,6 @@ Abstracter fit reported rate constants to modified Arrhenius expression. Small tunneling corrections (not included in calculations of present rate constants) indicate that tunneling makes a >7% contribution to the rate constant for temperatures <730 K (see text). """, - history = [ - ("Thu Jul 12 20:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002LIU/DIN1021-1027:2"""), - ], ) entry( @@ -30017,9 +28528,6 @@ PrIMe Reaction: r00011431 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988LIU/MUL3828:3"""), - ], ) entry( @@ -30075,9 +28583,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011842/rk00000002.xml Uncertainty: 1.51 """, - history = [ - ("Thu Jul 12 20:51:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974LLO169-228:14"""), - ], ) entry( @@ -30134,9 +28639,6 @@ PrIMe Reaction: r00011842 Bath gas: H2O2 """, - history = [ - ("Thu Jul 12 20:51:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961KON120-122:1"""), - ], ) entry( @@ -30190,9 +28692,6 @@ u""" PrIMe Reaction: r00011842 """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004ATK/BAU1461-1738:57"""), - ], ) entry( @@ -30246,9 +28745,6 @@ PrIMe Reaction: r00011842 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:20"""), - ], ) entry( @@ -30301,9 +28797,6 @@ u""" PrIMe Reaction: r00011842 """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:340"""), - ], ) entry( @@ -30357,9 +28850,6 @@ u""" PrIMe Reaction: r00011842 """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU1329-1499:72"""), - ], ) entry( @@ -30413,9 +28903,6 @@ PrIMe Reaction: r00011842 Uncertainty: 1.2 """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DEM/SAN:323"""), - ], ) entry( @@ -30470,9 +28957,6 @@ PrIMe Reaction: r00011842 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:183"""), - ], ) entry( @@ -30526,9 +29010,6 @@ u""" PrIMe Reaction: r00011842 """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:253"""), - ], ) entry( @@ -30583,9 +29064,6 @@ PrIMe Reaction: r00011842 Uncertainty: 1.26 """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:173"""), - ], ) entry( @@ -30640,9 +29118,6 @@ PrIMe Reaction: r00011842 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:226"""), - ], ) entry( @@ -30695,9 +29170,6 @@ PrIMe Reaction: r00011842 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:172"""), - ], ) entry( @@ -30754,9 +29226,6 @@ PrIMe Reaction: r00011842 Bath gas: He """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981WIN/SEM4390:1"""), - ], ) entry( @@ -30811,9 +29280,6 @@ PrIMe Reaction: r00011842 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WIL535-573:18"""), - ], ) entry( @@ -30877,9 +29343,6 @@ Reported uncertainty includes estimated systematic error. Note: Invalid activation energy uncertainty (1.247) found and ignored """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004JIM/GIE1139-1149:3"""), - ], ) entry( @@ -30938,10 +29401,6 @@ Time resolution: In real time Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003VAK/MCC10642-10647:1"""), - ("Wed Jul 18 15:09:00 2012","Sean Troiano ","action","""Removed invalid pressure range according to http://pubs.acs.org/doi/full/10.1021/jp030424q"""), - ], ) entry( @@ -31000,9 +29459,6 @@ Excitation technique: Electron beam Analytical technique: Laser magnetic resonance (LMR) """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990LOV/MUR2386-2393:2"""), - ], ) entry( @@ -31061,9 +29517,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989VAG/RAV7833-7837:2"""), - ], ) entry( @@ -31122,9 +29575,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983LAM/MOL4467:1"""), - ], ) entry( @@ -31184,9 +29634,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982KUR/MUR1149:1"""), - ], ) entry( @@ -31245,9 +29692,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981WIN/SEM4390:2"""), - ], ) entry( @@ -31306,9 +29750,6 @@ Excitation technique: Electron beam Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980SRI/REI1286:1"""), - ], ) entry( @@ -31367,9 +29808,6 @@ Excitation technique: Electron beam Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980KEY1659:1"""), - ], ) entry( @@ -31427,9 +29865,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975HAC/HOY329:3"""), - ], ) entry( @@ -31486,9 +29921,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974HAC/HOY1236:2"""), - ], ) entry( @@ -31548,9 +29980,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969TRO946:1"""), - ], ) entry( @@ -31610,9 +30039,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968GRE406:2"""), - ], ) entry( @@ -31669,9 +30095,6 @@ PrIMe Reaction: r00011842 Bath gas: He """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989VAG/RAV7833-7837:4"""), - ], ) entry( @@ -31728,9 +30151,6 @@ PrIMe Reaction: r00011842 Bath gas: He """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989VAG/RAV7833-7837:3"""), - ], ) entry( @@ -31784,9 +30204,6 @@ u""" PrIMe Reaction: r00011842 """, - history = [ - ("Thu Jul 12 20:51:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:35"""), - ], ) entry( @@ -31849,9 +30266,6 @@ PrIMe Reaction: r00013765 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:56:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:243"""), - ], ) entry( @@ -31915,9 +30329,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013765/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:56:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:34"""), - ], ) entry( @@ -31981,9 +30392,6 @@ Evaluated rate expression derived from data reported in previous reaction rate measurements and shock tube data reported in this manuscript. """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004KRA/MIC5643-5648:3"""), - ], ) entry( @@ -32045,9 +30453,6 @@ PrIMe Reaction: r00013765 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:51"""), - ], ) entry( @@ -32108,9 +30513,6 @@ u""" PrIMe Reaction: r00013765 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:96"""), - ], ) entry( @@ -32172,9 +30574,6 @@ u""" PrIMe Reaction: r00013765 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:65"""), - ], ) entry( @@ -32236,9 +30635,6 @@ PrIMe Reaction: r00013765 Uncertainty: 1.1 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DEM/SAN:97"""), - ], ) entry( @@ -32301,9 +30697,6 @@ PrIMe Reaction: r00013765 Uncertainty: 1.41 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:38"""), - ], ) entry( @@ -32365,9 +30758,6 @@ u""" PrIMe Reaction: r00013765 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:63"""), - ], ) entry( @@ -32430,9 +30820,6 @@ PrIMe Reaction: r00013765 Uncertainty: 1.26 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:26"""), - ], ) entry( @@ -32495,9 +30882,6 @@ PrIMe Reaction: r00013765 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:37"""), - ], ) entry( @@ -32560,9 +30944,6 @@ PrIMe Reaction: r00013765 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986BAU/BOW465:2"""), - ], ) entry( @@ -32625,9 +31006,6 @@ PrIMe Reaction: r00013765 Uncertainty: 1.2 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK69:12"""), - ], ) entry( @@ -32688,9 +31066,6 @@ PrIMe Reaction: r00013765 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:20"""), - ], ) entry( @@ -32754,9 +31129,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013765/rk00000001.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:2"""), - ], ) entry( @@ -32819,9 +31191,6 @@ PrIMe Reaction: r00013765 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WIL535-573:5"""), - ], ) entry( @@ -32889,9 +31258,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004KRA/MIC5643-5648:2"""), - ], ) entry( @@ -32958,9 +31324,6 @@ Excitation technique: Electron beam Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998DON/AND3121-3126:8"""), - ], ) entry( @@ -33027,9 +31390,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996CRO/CAM3601-3606:1"""), - ], ) entry( @@ -33097,9 +31457,6 @@ Time resolution: In real time Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996ANC/VAN1009-1016:1"""), - ], ) entry( @@ -33166,9 +31523,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994TAL/MEL973-990:1"""), - ], ) entry( @@ -33235,9 +31589,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993SHA/SMI631-638:2"""), - ], ) entry( @@ -33304,9 +31655,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987WAL/NEU725:3"""), - ], ) entry( @@ -33373,9 +31721,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TUL/DRO691:1"""), - ], ) entry( @@ -33442,9 +31787,6 @@ Excitation technique: Thermal Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SMI/MOL41:1"""), - ], ) entry( @@ -33510,9 +31852,6 @@ Excitation technique: Ultrasonics Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984NIE/PAG283:1"""), - ], ) entry( @@ -33576,9 +31915,6 @@ Excitation technique: Electron beam Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984JEO/HSU1222:3"""), - ], ) entry( @@ -33642,9 +31978,6 @@ Excitation technique: Thermal Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984JEO/HSU1222:2"""), - ], ) entry( @@ -33711,9 +32044,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983TUL/RAV1111:1"""), - ], ) entry( @@ -33780,9 +32110,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983BAU/CRA689:2"""), - ], ) entry( @@ -33849,9 +32176,6 @@ Excitation technique: Ultrasonics Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975GOR/MUL289:2"""), - ], ) entry( @@ -33914,9 +32238,6 @@ PrIMe Reaction: r00013765 Uncertainty: 1.38 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAK/BAL291:3"""), - ], ) entry( @@ -33984,9 +32305,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:2"""), - ], ) entry( @@ -34053,9 +32371,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BAL/HOP189:3"""), - ], ) entry( @@ -34124,9 +32439,6 @@ Analytical technique: Vis-UV absorption Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967HOR/NOR1373:2"""), - ], ) entry( @@ -34193,9 +32505,6 @@ Analytical technique: Vis-UV absorption Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1949AVR/LOR867:1"""), - ], ) entry( @@ -34261,9 +32570,6 @@ The title reaction was modeled using ab initio MP2 and a hybrid density functional method (BHandHLYP) methods, and the 6-311G(d,p) basis set. Single-point calculations at the CCSD(T) level were carried out at the optimized geometries. Hindered Internal Rotation partition functions calculations were explicitly carried out and included in the total partition functions. The explicit participation of the tunnel effect was taken into account. """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005BRA/ALV213-223:2"""), - ], ) entry( @@ -34327,9 +32633,6 @@ Evaluated rate expression derived by fitting a theoretical extrapolation based on conventional transition state theory (computed with B3LYP/6-31G* calculations) with experimental data reported in previous reaction rate measurements and wtih the shock tube data reported in this manuscript. Wigner tunneling corrections were included in the fit model. """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004KRA/MIC5643-5648:4"""), - ], ) entry( @@ -34391,9 +32694,6 @@ u""" PrIMe Reaction: r00013765 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:2"""), - ], ) entry( @@ -34455,9 +32755,6 @@ u""" PrIMe Reaction: r00013765 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987COH/BEN171-175:3"""), - ], ) entry( @@ -34522,9 +32819,6 @@ PrIMe Reaction: r00013765 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:1"""), - ], ) entry( @@ -34586,9 +32880,6 @@ u""" PrIMe Reaction: r00013765 """, - history = [ - ("Thu Jul 12 20:56:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982COH1339:2"""), - ], ) entry( @@ -34641,9 +32932,6 @@ PrIMe Reaction: r00013767 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013767/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:59:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968MAY/SCH2628-2631:12"""), - ], ) entry( @@ -34695,9 +32983,6 @@ u""" PrIMe Reaction: r00013767 """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004ATK/BAU1461-1738:54"""), - ], ) entry( @@ -34749,9 +33034,6 @@ PrIMe Reaction: r00013767 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:19"""), - ], ) entry( @@ -34802,9 +33084,6 @@ u""" PrIMe Reaction: r00013767 """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:309"""), - ], ) entry( @@ -34856,9 +33135,6 @@ u""" PrIMe Reaction: r00013767 """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU1329-1499:53"""), - ], ) entry( @@ -34910,9 +33186,6 @@ PrIMe Reaction: r00013767 Uncertainty: 1.3 """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DEM/SAN:291"""), - ], ) entry( @@ -34965,9 +33238,6 @@ PrIMe Reaction: r00013767 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91"""), - ], ) entry( @@ -35020,9 +33290,6 @@ PrIMe Reaction: r00013767 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:170"""), - ], ) entry( @@ -35074,9 +33341,6 @@ u""" PrIMe Reaction: r00013767 """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:225"""), - ], ) entry( @@ -35129,9 +33393,6 @@ PrIMe Reaction: r00013767 Uncertainty: 1.26 """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:142"""), - ], ) entry( @@ -35184,9 +33445,6 @@ PrIMe Reaction: r00013767 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974LLO169-228:12"""), - ], ) entry( @@ -35243,9 +33501,6 @@ Excitation technique: Electron beam Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988KEY1193:1"""), - ], ) entry( @@ -35302,9 +33557,6 @@ Excitation technique: Electron beam Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SRI/QIU1281:1"""), - ], ) entry( @@ -35356,9 +33608,6 @@ u""" PrIMe Reaction: r00013767 """, - history = [ - ("Thu Jul 12 20:59:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992GON/THE1767-1774:1"""), - ], ) entry( @@ -35421,9 +33670,6 @@ PrIMe Reaction: r00005746 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005746/rk00000002.xml """, - history = [ - ("Fri Jul 27 09:33:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992TSA3-8:2"""), - ], ) entry( @@ -35486,9 +33732,6 @@ PrIMe Reaction: r00005747 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005747/rk00000002.xml """, - history = [ - ("Fri Jul 27 09:34:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992TSA3-8:3"""), - ], ) entry( @@ -35545,9 +33788,6 @@ The rate constant was calculated by CCSD(T)/6-311+G(3df,2p)/QCISD/6-311G(d,p)+ZPVE CVT/SCT. The results of this theoretical study indicate that the C2H+H2O ->C2H2+OH reaction is slow. """, - history = [ - ("Fri Jul 27 10:53:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001DIN/ZHA8206-8215:1"""), - ], ) entry( @@ -35609,9 +33849,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001351/rk00000003.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:34:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:3"""), - ], ) entry( @@ -35673,9 +33910,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001357/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:34:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:5"""), - ], ) entry( @@ -35737,9 +33971,6 @@ Results of an ab initio direct dynamics study are reported. Geometries of stationary points on the PES were optimized using the MP2/cc-pVDZ method and the energies further refined at the QCISD(T)/cc-pVTZ level of theory. Rate constants were evaluated using canonical variational transition state theory (CVT) and canonical variational transition state theory with small-curvature tunneling contributions (CVT/SCT) in the temperature range of 300 - 2500 K. Calculations are in good agreement with the very limited experimental data. """, - history = [ - ("Thu Jul 12 19:34:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004ZHA/ZHA51-56:1"""), - ], ) entry( @@ -35799,9 +34030,6 @@ u""" PrIMe Reaction: r00001357 """, - history = [ - ("Thu Jul 12 19:34:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987SCH/LOS300:1"""), - ], ) entry( @@ -35856,9 +34084,6 @@ PrIMe Reaction: r00001370 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 19:34:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:7"""), - ], ) entry( @@ -35913,9 +34138,6 @@ PrIMe Reaction: r00001370 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:34:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:9"""), - ], ) entry( @@ -35976,9 +34198,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:34:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005SRI/SU7902-7914:5"""), - ], ) entry( @@ -36038,10 +34257,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:34:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999MIC/KUM5942-5948:2"""), - ("Wed Jul 18 15:13:00 2012","Sean Troiano ","action","""Fixed pressure range according to http://pubs.acs.org/doi/full/10.1021/jp9909457"""), - ], ) entry( @@ -36101,9 +34316,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:34:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974BAL/FUL1257:1"""), - ], ) entry( @@ -36159,10 +34371,6 @@ u""" PrIMe Reaction: r00001370 """, - history = [ - ("Thu Jul 12 19:34:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999MIC/KUM5942-5948:3"""), - ("Wed Jul 18 15:13:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to http://pubs.acs.org/doi/full/10.1021/jp9909457"""), - ], ) entry( @@ -36234,9 +34442,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:35:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968GRA/HER1568:2"""), - ], ) entry( @@ -36307,9 +34512,6 @@ Significant minor channel at all temperatures, modified G2/B3LYP 6-311G(d,p) geometries, rates by TST and CVTST plus tunneling """, - history = [ - ("Thu Jul 12 19:35:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004XU/PAR6593-6599:3"""), - ], ) entry( @@ -36380,9 +34582,6 @@ Significant minor channel at all temperatures, modified G2/B3LYP 6-311G(d,p) geometries, rates by TST and CVTST plus tunneling """, - history = [ - ("Thu Jul 12 19:35:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004XU/PAR6593-6599:4"""), - ], ) entry( @@ -36455,9 +34654,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:35:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968GRA/HER1568:3"""), - ], ) entry( @@ -36528,9 +34724,6 @@ Dominant below 800 K, significant minor channel above 1000 K, modified G2/B3LYP 6-311G(d,p) geometries, rates by TST and CVTST plus tunneling """, - history = [ - ("Thu Jul 12 19:35:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004XU/PAR6593-6599:2"""), - ], ) entry( @@ -36601,9 +34794,6 @@ Dominant below 800 K, significant minor channel above 1000 K, modified G2/B3LYP 6-311G(d,p) geometries, rates by TST and CVTST plus tunneling """, - history = [ - ("Thu Jul 12 19:35:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004XU/PAR6593-6599:1"""), - ], ) entry( @@ -36668,9 +34858,6 @@ Pressure dependence: None reported Note: Invalid activation energy uncertainty (1.663) found and ignored """, - history = [ - ("Thu Jul 12 19:35:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:69"""), - ], ) entry( @@ -36737,9 +34924,6 @@ Reported uncertainties are two sigma and are precision only. """, - history = [ - ("Thu Jul 12 19:35:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002GAL/ALV4648-4662:11"""), - ], ) entry( @@ -36807,9 +34991,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001609/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:35:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982NAT/BHA834:2"""), - ], ) entry( @@ -36875,9 +35056,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001687/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:35:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:9"""), - ], ) entry( @@ -36943,9 +35121,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001687/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:35:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:6"""), - ], ) entry( @@ -37007,9 +35182,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001688/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:35:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:10"""), - ], ) entry( @@ -37071,9 +35243,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001688/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:35:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:1"""), - ], ) entry( @@ -37139,9 +35308,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001689/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:36:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:11"""), - ], ) entry( @@ -37207,9 +35373,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001690/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:36:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:12"""), - ], ) entry( @@ -37269,9 +35432,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001705/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:36:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:16"""), - ], ) entry( @@ -37346,9 +35506,6 @@ Analytical technique: Pressure measurement Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 19:36:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965OGA/NAL237:1"""), - ], ) entry( @@ -37417,9 +35574,6 @@ Time resolution: In real time Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 19:37:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000SAT/HID291-311:2"""), - ], ) entry( @@ -37489,9 +35643,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 19:37:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976AMB/BRA1870:1"""), - ], ) entry( @@ -37559,9 +35710,6 @@ Excitation technique: Thermal Analytical technique: Other """, - history = [ - ("Thu Jul 12 19:37:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972AZA/GYU727:1"""), - ], ) entry( @@ -37627,9 +35775,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001954/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:39:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:16"""), - ], ) entry( @@ -37699,9 +35844,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002098/rk00000005.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:49:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:31"""), - ], ) entry( @@ -37770,9 +35912,6 @@ PrIMe Reaction: r00002098 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:49:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:18"""), - ], ) entry( @@ -37842,9 +35981,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002103/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:50:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:24"""), - ], ) entry( @@ -37914,9 +36050,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002103/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:50:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:19"""), - ], ) entry( @@ -37982,9 +36115,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002104/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:33"""), - ], ) entry( @@ -38049,9 +36179,6 @@ PrIMe Reaction: r00002104 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:50:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008HUY/TRU107-118:2"""), - ], ) entry( @@ -38117,9 +36244,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002104/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:50:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:11"""), - ], ) entry( @@ -38188,9 +36312,6 @@ PrIMe Reaction: r00002105 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:50:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:34"""), - ], ) entry( @@ -38264,9 +36385,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:50:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985HID/SHI441:2"""), - ], ) entry( @@ -38334,9 +36452,6 @@ u""" PrIMe Reaction: r00002105 """, - history = [ - ("Thu Jul 12 19:50:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987SCH/LOS300:4"""), - ], ) entry( @@ -38405,9 +36520,6 @@ PrIMe Reaction: r00002105 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:50:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:58"""), - ], ) entry( @@ -38481,9 +36593,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:50:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990ZHA/BAC21-35:2"""), - ], ) entry( @@ -38556,9 +36665,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:50:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989AHO/LIN1-20:3"""), - ], ) entry( @@ -38630,9 +36736,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:50:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968HAL/QUI103:1"""), - ], ) entry( @@ -38707,9 +36810,6 @@ Analytical technique: Mass spectrometry Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 19:50:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968BOY/WU2415:1"""), - ], ) entry( @@ -38772,9 +36872,6 @@ PrIMe Reaction: r00002126 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:50:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:39"""), - ], ) entry( @@ -38837,9 +36934,6 @@ PrIMe Reaction: r00002126 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:50:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:38"""), - ], ) entry( @@ -38903,9 +36997,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002126/rk00000003.xml Bath gas: N2 """, - history = [ - ("Thu Jul 12 19:50:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973TAY/KUL455-468:3"""), - ], ) entry( @@ -38965,9 +37056,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002294/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:50:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:55"""), - ], ) entry( @@ -39033,9 +37121,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002411/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:50:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:75"""), - ], ) entry( @@ -39105,9 +37190,6 @@ Analytical technique: IR absorption Note: Invalid activation energy uncertainty (0.133) found and ignored """, - history = [ - ("Thu Jul 12 19:50:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996OPA/LEO19904-19910:1"""), - ], ) entry( @@ -39180,9 +37262,6 @@ PrIMe Reaction: r00002724 Uncertainty: 1.5 """, - history = [ - ("Thu Jul 12 19:53:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:25"""), - ], ) entry( @@ -39259,9 +37338,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:53:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978MIN/LER941:4"""), - ], ) entry( @@ -39339,9 +37415,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:53:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968LEA/PUR553:2"""), - ], ) entry( @@ -39414,9 +37487,6 @@ PrIMe Reaction: r00002724 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:53:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:8"""), - ], ) entry( @@ -39484,9 +37554,6 @@ PrIMe Reaction: r00002745 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 19:54:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:52"""), - ], ) entry( @@ -39554,9 +37621,6 @@ u""" PrIMe Reaction: r00002745 """, - history = [ - ("Thu Jul 12 19:54:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985WAL573:2"""), - ], ) entry( @@ -39629,9 +37693,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:54:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:4"""), - ], ) entry( @@ -39703,9 +37764,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002745/rk00000001.xml Bath gas: N2 """, - history = [ - ("Thu Jul 12 19:54:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BAK/BAL2812:3"""), - ], ) entry( @@ -39773,9 +37831,6 @@ u""" PrIMe Reaction: r00002745 """, - history = [ - ("Thu Jul 12 19:54:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997HU/ROS6911-6921:1"""), - ], ) entry( @@ -39843,9 +37898,6 @@ u""" PrIMe Reaction: r00002745 """, - history = [ - ("Thu Jul 12 19:54:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997HU/ROS6911-6921:2"""), - ], ) entry( @@ -39913,9 +37965,6 @@ u""" PrIMe Reaction: r00002745 """, - history = [ - ("Thu Jul 12 19:54:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:4"""), - ], ) entry( @@ -39986,9 +38035,6 @@ PrIMe Reaction: r00002745 Bath gas: N2 """, - history = [ - ("Thu Jul 12 19:54:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:2"""), - ], ) entry( @@ -40062,9 +38108,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:55:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:5"""), - ], ) entry( @@ -40132,9 +38175,6 @@ u""" PrIMe Reaction: r00002746 """, - history = [ - ("Thu Jul 12 19:55:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997HU/ROS6911-6921:3"""), - ], ) entry( @@ -40202,9 +38242,6 @@ u""" PrIMe Reaction: r00002746 """, - history = [ - ("Thu Jul 12 19:55:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:5"""), - ], ) entry( @@ -40275,9 +38312,6 @@ PrIMe Reaction: r00002746 Bath gas: N2 """, - history = [ - ("Thu Jul 12 19:55:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:3"""), - ], ) entry( @@ -40342,9 +38376,6 @@ PrIMe Reaction: r00003010 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:56:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:68"""), - ], ) entry( @@ -40407,9 +38438,6 @@ PrIMe Reaction: r00003010 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:56:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:51"""), - ], ) entry( @@ -40478,9 +38506,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:56:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BAL/MAT109:1"""), - ], ) entry( @@ -40551,9 +38576,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 19:56:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968LIU/LAI479:3"""), - ], ) entry( @@ -40622,9 +38644,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:56:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965KER/CAL1022:1"""), - ], ) entry( @@ -40693,9 +38712,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:56:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BIR/TRO2059:1"""), - ], ) entry( @@ -40764,9 +38780,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:56:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1955DOD699:1"""), - ], ) entry( @@ -40835,9 +38848,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:56:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1952VOL/BRI1764:1"""), - ], ) entry( @@ -40904,9 +38914,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 19:56:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1952BRI/VOL1053:1"""), - ], ) entry( @@ -40974,9 +38981,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 19:56:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1951DOD56-62:1"""), - ], ) entry( @@ -41040,9 +39044,6 @@ u""" PrIMe Reaction: r00003010 """, - history = [ - ("Thu Jul 12 19:56:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAL/LAN251:6"""), - ], ) entry( @@ -41107,9 +39108,6 @@ PrIMe Reaction: r00003010 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:56:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:20"""), - ], ) entry( @@ -41169,9 +39167,6 @@ PrIMe Reaction: r00003024 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 19:57:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:54"""), - ], ) entry( @@ -41230,9 +39225,6 @@ u""" PrIMe Reaction: r00003024 """, - history = [ - ("Thu Jul 12 19:57:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:129"""), - ], ) entry( @@ -41292,9 +39284,6 @@ u""" PrIMe Reaction: r00003024 """, - history = [ - ("Thu Jul 12 19:57:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:91"""), - ], ) entry( @@ -41354,9 +39343,6 @@ PrIMe Reaction: r00003024 Uncertainty: 1.4 """, - history = [ - ("Thu Jul 12 19:57:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DEM/SAN:129"""), - ], ) entry( @@ -41416,9 +39402,6 @@ u""" PrIMe Reaction: r00003024 """, - history = [ - ("Thu Jul 12 19:57:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:87"""), - ], ) entry( @@ -41479,9 +39462,6 @@ PrIMe Reaction: r00003024 Uncertainty: 1.26 """, - history = [ - ("Thu Jul 12 19:57:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:45"""), - ], ) entry( @@ -41546,9 +39526,6 @@ Bath gas: He Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 19:57:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996TAY/RAH497-504:7"""), - ], ) entry( @@ -41613,9 +39590,6 @@ Bath gas: He Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 19:57:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996TAY/RAH497-504:8"""), - ], ) entry( @@ -41680,9 +39654,6 @@ PrIMe Reaction: r00003205 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003205/rk00000001.xml """, - history = [ - ("Thu Jul 12 19:57:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ATK2233-2307:22"""), - ], ) entry( @@ -41753,9 +39724,6 @@ Time resolution: By end product analysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:57:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001WIL/SAW1445-1448:2"""), - ], ) entry( @@ -41826,9 +39794,6 @@ Time resolution: By end product analysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:57:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001WIL/SAW1445-1448:1"""), - ], ) entry( @@ -41898,9 +39863,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:57:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999DEM/BAY2649-2654:9"""), - ], ) entry( @@ -41970,9 +39932,6 @@ Analytical technique: Resonance fluorescence Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 19:57:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992DOB/TUR191-198:2"""), - ], ) entry( @@ -42040,9 +39999,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 19:57:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991DOB/TUR499-503:1"""), - ], ) entry( @@ -42111,9 +40067,6 @@ Uncertainty: 1.41 Bath gas: N2 """, - history = [ - ("Thu Jul 12 19:58:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984BAL/KEE435:4"""), - ], ) entry( @@ -42176,9 +40129,6 @@ PrIMe Reaction: r00003226 Bath gas: N2 """, - history = [ - ("Thu Jul 12 19:58:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984BAL/KEE435:5"""), - ], ) entry( @@ -42243,9 +40193,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 19:58:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984LOR/ZEL1228:1"""), - ], ) entry( @@ -42310,9 +40257,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 19:58:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982FRI/LOR192:2"""), - ], ) entry( @@ -42384,9 +40328,6 @@ u""" PrIMe Reaction: r00004630 """, - history = [ - ("Thu Jul 12 20:08:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:22"""), - ], ) entry( @@ -42461,9 +40402,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 20:08:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968PAR/NAL724:2"""), - ], ) entry( @@ -42535,9 +40473,6 @@ u""" PrIMe Reaction: r00004630 """, - history = [ - ("Thu Jul 12 20:08:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989NIC/VAG5121-5123:2"""), - ], ) entry( @@ -42602,9 +40537,6 @@ PrIMe Reaction: r00004785 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004785/rk00000002.xml """, - history = [ - ("Thu Jul 12 20:08:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988WEI/BEN4080:4"""), - ], ) entry( @@ -42669,9 +40601,6 @@ PrIMe Reaction: r00004785 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004785/rk00000002.xml """, - history = [ - ("Thu Jul 12 20:08:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988WEI/BEN4080:6"""), - ], ) entry( @@ -42736,9 +40665,6 @@ PrIMe Reaction: r00004785 Bath gas: H2 """, - history = [ - ("Thu Jul 12 20:08:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BEN/HAU1735:7"""), - ], ) entry( @@ -42807,9 +40733,6 @@ PrIMe Reaction: r00005661 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:15:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994KIN/ROS191-200:4"""), - ], ) entry( @@ -42878,9 +40801,6 @@ PrIMe Reaction: r00005661 Uncertainty: 1.4 """, - history = [ - ("Thu Jul 12 20:15:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:37"""), - ], ) entry( @@ -42948,9 +40868,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005661/rk00000002.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:15:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:73"""), - ], ) entry( @@ -43024,9 +40941,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:15:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994KIN/ROS191-200:5"""), - ], ) entry( @@ -43094,9 +41008,6 @@ u""" PrIMe Reaction: r00005661 """, - history = [ - ("Thu Jul 12 20:15:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992HID/NAK761-780:5"""), - ], ) entry( @@ -43164,9 +41075,6 @@ u""" PrIMe Reaction: r00005661 """, - history = [ - ("Thu Jul 12 20:15:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:8"""), - ], ) entry( @@ -43237,9 +41145,6 @@ PrIMe Reaction: r00005661 Bath gas: H2 """, - history = [ - ("Thu Jul 12 20:15:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987BAL/KEE759:2"""), - ], ) entry( @@ -43308,9 +41213,6 @@ PrIMe Reaction: r00005661 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:15:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:3"""), - ], ) entry( @@ -43378,9 +41280,6 @@ u""" PrIMe Reaction: r00005661 """, - history = [ - ("Thu Jul 12 20:15:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:2"""), - ], ) entry( @@ -43446,9 +41345,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005688/rk00000002.xml Uncertainty: 1.2 """, - history = [ - ("Thu Jul 12 20:15:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:53"""), - ], ) entry( @@ -43520,9 +41416,6 @@ Uncertainty: 1.26 Bath gas: (CH3)2O """, - history = [ - ("Thu Jul 12 20:16:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAT/ALV81:3"""), - ], ) entry( @@ -43593,9 +41486,6 @@ Time resolution: In real time Analytical technique: Fourier transform (FTIR) """, - history = [ - ("Thu Jul 12 20:16:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008ZHA/CHA1-18:3"""), - ], ) entry( @@ -43670,9 +41560,6 @@ The high-temperature pyrolysis of dimethyl ether (DME) was studied behind reflected shock waves using single-pulse (reaction time between 1.3 and 2.9 ms), time-resolved IR absorption (3.39 mm), IR emission (4.24mm), and UV absorption (216 nm) methods. The studies were done using DME-Ar, DME-H2-Ar, DME-CO-Ar and DME-CH2O-Ar mixtures. From a computer simulation, a 94-reaction mechanism that could explain all exp. data was constructed. """, - history = [ - ("Thu Jul 12 20:16:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000HID/SAT1-22:3"""), - ], ) entry( @@ -43746,9 +41633,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:16:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAT/ALV81:2"""), - ], ) entry( @@ -43822,9 +41706,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:16:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975PAC2742:2"""), - ], ) entry( @@ -43897,9 +41778,6 @@ Analytical technique: Mass spectrometry Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:16:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969ART/GRA1347:3"""), - ], ) entry( @@ -43971,9 +41849,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:16:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968GRA/HER2723:4"""), - ], ) entry( @@ -44046,9 +41921,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:16:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967LOU2775:1"""), - ], ) entry( @@ -44117,9 +41989,6 @@ PrIMe Reaction: r00005793 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005793/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:16:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1951GOM/KIS85:3"""), - ], ) entry( @@ -44183,9 +42052,6 @@ u""" PrIMe Reaction: r00005795 """, - history = [ - ("Thu Jul 12 20:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002BON/DAE4384-4389:3"""), - ], ) entry( @@ -44249,9 +42115,6 @@ PrIMe Reaction: r00005795 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 20:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:76"""), - ], ) entry( @@ -44315,9 +42178,6 @@ u""" PrIMe Reaction: r00005795 """, - history = [ - ("Thu Jul 12 20:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:132"""), - ], ) entry( @@ -44382,9 +42242,6 @@ PrIMe Reaction: r00005795 Uncertainty: 1.2 """, - history = [ - ("Thu Jul 12 20:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK69:81"""), - ], ) entry( @@ -44455,9 +42312,6 @@ Time resolution: In real time Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002BON/DAE4384-4389:4"""), - ], ) entry( @@ -44527,9 +42381,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999DEM/BAY2649-2654:5"""), - ], ) entry( @@ -44598,9 +42449,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ARI/DEL2436-2441:1"""), - ], ) entry( @@ -44669,9 +42517,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995MEL/TET791-805:4"""), - ], ) entry( @@ -44740,9 +42585,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988WAL/LIU41:6"""), - ], ) entry( @@ -44812,9 +42654,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977PER/ATK611:2"""), - ], ) entry( @@ -44880,9 +42719,6 @@ The reactions of CH3OCH3 + OH and CF3OCH3 + OH via two hydrogen abstractionchannels are investigated theoretically using the dual-level direct dynamics approach. The minimumenergy path calculation is carried out at the MP2/6-311G(d,p) level, and energetic information isfurther refined by the G3 theory. For each reaction hydrogen abstraction is favored for theout-of-plane hydrogen, while the abstraction from the in-plane hydrogen is a minor channel.Hydrogen-bonded complexes are present on the reactants and products sides of the primary channel, indicating that the reactions may proceed via an indirect mechanism. By means of variational transition state theory with interpolated single-point energies method the dynamic results of all channels are obtained, and the small-curvature tunneling is included. """, - history = [ - ("Thu Jul 12 20:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003WU/LIU10986-10995:1"""), - ], ) entry( @@ -44955,9 +42791,6 @@ PrIMe Reaction: r00009456 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:27:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:57"""), - ], ) entry( @@ -45033,9 +42866,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009456/rk00000001.xml Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:27:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979EVA/WAL1458:1"""), - ], ) entry( @@ -45108,9 +42938,6 @@ PrIMe Reaction: r00009456 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:27:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:49"""), - ], ) entry( @@ -45182,9 +43009,6 @@ u""" PrIMe Reaction: r00009456 """, - history = [ - ("Thu Jul 12 20:27:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:9"""), - ], ) entry( @@ -45257,9 +43081,6 @@ PrIMe Reaction: r00009456 Uncertainty: 1.38 """, - history = [ - ("Thu Jul 12 20:27:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAK/BAL291:11"""), - ], ) entry( @@ -45334,9 +43155,6 @@ PrIMe Reaction: r00009456 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:27:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BAK/BAL2812:12"""), - ], ) entry( @@ -45414,9 +43232,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:31:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COL/RIC5:2"""), - ], ) entry( @@ -45488,9 +43303,6 @@ u""" PrIMe Reaction: r00009474 """, - history = [ - ("Thu Jul 12 20:31:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:21"""), - ], ) entry( @@ -45563,9 +43375,6 @@ PrIMe Reaction: r00009474 Uncertainty: 1.38 """, - history = [ - ("Thu Jul 12 20:31:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAK/BAL291:12"""), - ], ) entry( @@ -45640,9 +43449,6 @@ PrIMe Reaction: r00009474 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:31:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BAK/BAL2812:17"""), - ], ) entry( @@ -45714,9 +43520,6 @@ u""" PrIMe Reaction: r00009474 """, - history = [ - ("Thu Jul 12 20:31:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989NIC/VAG5121-5123:1"""), - ], ) entry( @@ -45790,9 +43593,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009496/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:37:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:58"""), - ], ) entry( @@ -45869,9 +43669,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:37:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DOU/PER1628-1647:3"""), - ], ) entry( @@ -45945,9 +43742,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009496/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:37:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:50"""), - ], ) entry( @@ -46019,9 +43813,6 @@ u""" PrIMe Reaction: r00009496 """, - history = [ - ("Thu Jul 12 20:37:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:10"""), - ], ) entry( @@ -46095,9 +43886,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:38:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DOU/PER1628-1647:5"""), - ], ) entry( @@ -46170,9 +43958,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:38:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989TSA/WAL1015-1022:2"""), - ], ) entry( @@ -46228,9 +44013,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010391/rk00000002.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:39:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:72"""), - ], ) entry( @@ -46291,9 +44073,6 @@ PrIMe Reaction: r00011302 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:47:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:45"""), - ], ) entry( @@ -46357,9 +44136,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011302/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:47:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981TSU/HAS61:5"""), - ], ) entry( @@ -46420,9 +44196,6 @@ PrIMe Reaction: r00011302 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:47:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:14"""), - ], ) entry( @@ -46486,9 +44259,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011302/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:47:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981TSU/HAS61:2"""), - ], ) entry( @@ -46546,9 +44316,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011339/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:47:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:182"""), - ], ) entry( @@ -46605,9 +44372,6 @@ PrIMe Reaction: r00011339 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:47:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:4"""), - ], ) entry( @@ -46665,9 +44429,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011339/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:47:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:7"""), - ], ) entry( @@ -46724,9 +44485,6 @@ PrIMe Reaction: r00011339 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:47:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974LLO169-228:1"""), - ], ) entry( @@ -46782,9 +44540,6 @@ u""" PrIMe Reaction: r00011339 """, - history = [ - ("Thu Jul 12 20:47:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998EIT/YU5196-5205:2"""), - ], ) entry( @@ -46845,9 +44600,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:47:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992JEM/LIG25-30:1"""), - ], ) entry( @@ -46909,9 +44661,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:47:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991HOC/YET171-177:1"""), - ], ) entry( @@ -46971,9 +44720,6 @@ Excitation technique: Thermal Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 20:47:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971VAR/SAC315:1"""), - ], ) entry( @@ -47032,9 +44778,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. The article incorrectly reports the units of the preexponential factor as cm3mol-1s-1. The correct units are cm3molecule-1s-1, as can be seen from the rate constant values given in tables and plots. """, - history = [ - ("Thu Jul 12 20:47:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005LI/ZHA12027-12035:1"""), - ], ) entry( @@ -47090,9 +44833,6 @@ u""" PrIMe Reaction: r00011339 """, - history = [ - ("Thu Jul 12 20:47:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974VAR/SAC153-159:1"""), - ], ) entry( @@ -47148,9 +44888,6 @@ u""" PrIMe Reaction: r00011339 """, - history = [ - ("Thu Jul 12 20:47:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAL/LAN251:1"""), - ], ) entry( @@ -47212,9 +44949,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011429/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:50:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:198"""), - ], ) entry( @@ -47274,9 +45008,6 @@ PrIMe Reaction: r00011638 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 20:50:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:79"""), - ], ) entry( @@ -47336,9 +45067,6 @@ u""" PrIMe Reaction: r00011638 """, - history = [ - ("Thu Jul 12 20:50:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:242"""), - ], ) entry( @@ -47399,9 +45127,6 @@ PrIMe Reaction: r00011638 Uncertainty: 2.51 """, - history = [ - ("Thu Jul 12 20:50:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:162"""), - ], ) entry( @@ -47461,9 +45186,6 @@ u""" PrIMe Reaction: r00011638 """, - history = [ - ("Thu Jul 12 20:50:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:211"""), - ], ) entry( @@ -47529,9 +45251,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:50:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989VAG/RAV1948-1959:2"""), - ], ) entry( @@ -47597,9 +45316,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013691/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:54:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:237"""), - ], ) entry( @@ -47664,9 +45380,6 @@ PrIMe Reaction: r00013691 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:54:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:36"""), - ], ) entry( @@ -47732,9 +45445,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013691/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:54:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:36"""), - ], ) entry( @@ -47797,9 +45507,6 @@ PrIMe Reaction: r00013691 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:54:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:19"""), - ], ) entry( @@ -47864,9 +45571,6 @@ PrIMe Reaction: r00013691 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:54:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974LLO169-228:2"""), - ], ) entry( @@ -47936,9 +45640,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:54:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986BAL/DEA89:1"""), - ], ) entry( @@ -48007,9 +45708,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 20:54:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963KNO/WEL2786-2800:1"""), - ], ) entry( @@ -48074,9 +45772,6 @@ PrIMe Reaction: r00013691 Pressure dependence: Rate constant is pressure independent """, - history = [ - ("Thu Jul 12 20:54:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005CAR/DEA995-1003:2"""), - ], ) entry( @@ -48143,9 +45838,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. """, - history = [ - ("Thu Jul 12 20:54:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005CAR/DEA995-1003:1"""), - ], ) entry( @@ -48211,9 +45903,6 @@ PrIMe Reaction: r00013691 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:54:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963SAM5095-5106:1"""), - ], ) entry( @@ -48269,9 +45958,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013692/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:55:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:234"""), - ], ) entry( @@ -48345,9 +46031,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Wed Jul 25 11:55:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965OGA/NAL237:2"""), - ], ) entry( @@ -48418,9 +46101,6 @@ All data sets were fit to a modified Arrhenius expression k=(1.25±0.06)x10-14e(-733±14/T)/T/(1-e(-1.44x280/T))2/(1-e(-1.44x500/T)) cm3molecule-1s-1at 200-360 K. """, - history = [ - ("Thu Jul 26 17:57:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998CLA/KRO9847-9857:3"""), - ], ) entry( @@ -48485,9 +46165,6 @@ The listed rate expression is a fit derived at NIST to the calculated rate constants reported by the authors at 298, 600, 1000, 1500, 2000, and 2500 K. The fitted expression reproduces the calculated rates within 2.5%. """, - history = [ - ("Thu Jul 26 18:17:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002GOO/FRA1733-1738:1"""), - ], ) entry( @@ -48552,9 +46229,6 @@ The listed rate expression is a fit derived at NIST to the calculated rate constants reported by the authors at 298, 600, 1000, 1500, 2000, and 2500 K. The fitted expression reproduces the calculated rates within 2.5%. """, - history = [ - ("Thu Jul 26 18:18:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002GOO/FRA1733-1738:2"""), - ], ) entry( @@ -48624,9 +46298,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 18:39:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985BAL/HIS743:2"""), - ], ) entry( @@ -48692,9 +46363,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005689/rk00000003.xml Uncertainty: 2.0 """, - history = [ - ("Fri Jul 27 09:28:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:54"""), - ], ) entry( @@ -48759,9 +46427,6 @@ PrIMe Reaction: r00005691 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005691/rk00000001.xml """, - history = [ - ("Fri Jul 27 09:31:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:55"""), - ], ) entry( @@ -48835,9 +46500,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 10:50:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COL/RIC5:4"""), - ], ) entry( @@ -48899,9 +46561,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011639/rk00000006.xml Uncertainty: 2.0 """, - history = [ - ("Fri Jul 27 11:25:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:163"""), - ], ) entry( @@ -48962,9 +46621,6 @@ PrIMe Reaction: r00011639 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011639/rk00000007.xml """, - history = [ - ("Fri Jul 27 11:31:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:243"""), - ], ) entry( @@ -49020,9 +46676,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013692/rk00000003.xml Uncertainty: 2.51 """, - history = [ - ("Fri Jul 27 11:45:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:90"""), - ], ) entry( @@ -49078,9 +46731,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013692/rk00000006.xml Uncertainty: 2.0 """, - history = [ - ("Fri Jul 27 11:46:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974LLO169-228:11"""), - ], ) entry( @@ -49140,9 +46790,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 27 11:48:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979COX/BUR2560:1"""), - ], ) entry( @@ -49202,9 +46849,6 @@ Excitation technique: Ultrasonics Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 27 11:49:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979LII/GOR1803:1"""), - ], ) entry( @@ -49264,9 +46908,6 @@ Excitation technique: Chemical activation Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 27 11:50:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980LII/GOR813:1"""), - ], ) entry( @@ -49326,9 +46967,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 27 11:51:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981BUR/COX147:1"""), - ], ) entry( @@ -49388,9 +47026,6 @@ Excitation technique: Ultrasonics Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 27 11:52:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981LII/SAU2833:1"""), - ], ) entry( @@ -49450,9 +47085,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 27 11:53:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982PAT/PIL343:1"""), - ], ) entry( @@ -49513,9 +47145,6 @@ Analytical technique: IR absorption Note: Invalid Ea value uncertainty (8314472.0) found and ignored """, - history = [ - ("Fri Jul 27 11:53:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982THR/TYN232:1"""), - ], ) entry( @@ -49570,9 +47199,6 @@ PrIMe Reaction: r00013692 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013692/rk00000028.xml """, - history = [ - ("Fri Jul 27 11:55:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985MOZ/BEN787:1"""), - ], ) entry( @@ -49628,9 +47254,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013692/rk00000030.xml Bath gas: N2 """, - history = [ - ("Fri Jul 27 11:59:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986PIT/WES113-133:2"""), - ], ) entry( @@ -49690,9 +47313,6 @@ Excitation technique: Electron beam Analytical technique: Laser magnetic resonance (LMR) """, - history = [ - ("Fri Jul 27 12:00:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TAK/HOW687:1"""), - ], ) entry( @@ -49752,9 +47372,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 27 12:00:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988AND/COX283:1"""), - ], ) entry( @@ -49810,9 +47427,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013692/rk00000038.xml Uncertainty: 2.0 """, - history = [ - ("Fri Jul 27 12:01:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:169"""), - ], ) entry( @@ -49871,9 +47485,6 @@ Analytical technique: Mass spectrometry Note: Invalid Ea value uncertainty (8314472.0) found and ignored """, - history = [ - ("Fri Jul 27 12:02:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993DOB/BEN8798-8809:1"""), - ], ) entry( @@ -49933,9 +47544,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 27 12:04:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994MAR/SZE2078-2082:3"""), - ], ) entry( @@ -49990,9 +47598,6 @@ PrIMe Reaction: r00013692 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013692/rk00000042.xml """, - history = [ - ("Fri Jul 27 12:06:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU1329-1499:50"""), - ], ) entry( @@ -50046,9 +47651,6 @@ PrIMe Reaction: r00013692 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013692/rk00000043.xml """, - history = [ - ("Fri Jul 27 12:08:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:307"""), - ], ) entry( @@ -50103,9 +47705,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013692/rk00000045.xml Pressure dependence: None reported """, - history = [ - ("Fri Jul 27 12:12:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:22"""), - ], ) entry( @@ -50160,9 +47759,6 @@ PrIMe Reaction: r00013692 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013692/rk00000046.xml """, - history = [ - ("Fri Jul 27 12:14:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004ATK/BAU1461-1738:60"""), - ], ) entry( @@ -50223,9 +47819,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011639/rk00000008.xml Pressure dependence: None reported """, - history = [ - ("Fri Jul 27 12:22:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:78"""), - ], ) entry( @@ -50289,9 +47882,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001347/rk00000002.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:34:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:2"""), - ], ) entry( @@ -50355,9 +47945,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001360/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:34:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:6"""), - ], ) entry( @@ -50425,9 +48012,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001676/rk00000001.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:35:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:5"""), - ], ) entry( @@ -50495,9 +48079,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001691/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:36:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:13"""), - ], ) entry( @@ -50568,9 +48149,6 @@ PrIMe Reaction: r00001769 Uncertainty: 1.0700001 """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985ART/NEW3486-3491:1"""), - ], ) entry( @@ -50643,9 +48221,6 @@ PrIMe Reaction: r00001769 Bath gas: H2 """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972SHA/WES1669:1"""), - ], ) entry( @@ -50720,9 +48295,6 @@ Time resolution: In real time Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000SAT/HID291-311:4"""), - ], ) entry( @@ -50797,9 +48369,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996MOU/PAC3573-3579:2"""), - ], ) entry( @@ -50875,9 +48444,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994KIN/ROS191-200:1"""), - ], ) entry( @@ -50953,9 +48519,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983ARI/ART2185:1"""), - ], ) entry( @@ -51031,9 +48594,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980DUK/HOL1232:1"""), - ], ) entry( @@ -51108,9 +48668,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979ART/NEW1025:1"""), - ], ) entry( @@ -51186,9 +48743,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976ART/LEE1483:1"""), - ], ) entry( @@ -51262,9 +48816,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971DON/DOR828:1"""), - ], ) entry( @@ -51340,9 +48891,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970FER/PEA910:1"""), - ], ) entry( @@ -51419,9 +48967,6 @@ Analytical technique: Mass spectrometry Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969GRA/LEY780:3"""), - ], ) entry( @@ -51497,9 +49042,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968SHA/TOB2337:1"""), - ], ) entry( @@ -51573,9 +49115,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968GRA/HER1568:4"""), - ], ) entry( @@ -51649,9 +49188,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966GRE/THY379:1"""), - ], ) entry( @@ -51725,9 +49261,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963SHA/HAR2455-2461:4"""), - ], ) entry( @@ -51802,9 +49335,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962THY/GRA2403-2409:1"""), - ], ) entry( @@ -51879,9 +49409,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1955DAI/MCE657:1"""), - ], ) entry( @@ -51954,9 +49481,6 @@ Analytical technique: Other (direct) Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1954PRI/PRI1425:2"""), - ], ) entry( @@ -52026,9 +49550,6 @@ u""" PrIMe Reaction: r00001769 """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967KON831-840:1"""), - ], ) entry( @@ -52099,9 +49620,6 @@ PrIMe Reaction: r00001769 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001769/rk00000001.xml """, - history = [ - ("Thu Jul 12 19:36:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1951GOM/KIS85:1"""), - ], ) entry( @@ -52175,9 +49693,6 @@ All reaction channels proceed through weakly bound adducts. The abstraction channel is the sum of two configurations with different hydrogen bonding arrangements. Tunneling correction is very important at low temperatures. The calculated rate constants agree well (20-30%) with experimental values including describing curvature in temperature dependence. """, - history = [ - ("Thu Jul 12 19:37:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CAR/FOR1072-1078:2"""), - ], ) entry( @@ -52251,9 +49766,6 @@ All reaction channels proceed through weakly bound adducts. The abstraction channel is the sum of two configurations with different hydrogen bonding arrangements. Tunneling correction is very important at low temperatures. The calculated rate constants agree well (20-30%) with experimental values including describing curvature in temperature dependence. """, - history = [ - ("Thu Jul 12 19:37:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CAR/FOR1072-1078:3"""), - ], ) entry( @@ -52327,9 +49839,6 @@ All reaction channels proceed through weakly bound adducts. The abstraction channel is the sum of two configurations with different hydrogen bonding arrangements. Tunneling correction is very important at low temperatures. The calculated rate constants agree well (20-30%) with experimental values including describing curvature in temperature dependence. """, - history = [ - ("Thu Jul 12 19:37:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CAR/FOR1072-1078:1"""), - ], ) entry( @@ -52394,9 +49903,6 @@ u""" PrIMe Reaction: r00001778 """, - history = [ - ("Thu Jul 12 19:37:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:83"""), - ], ) entry( @@ -52463,9 +49969,6 @@ PrIMe Reaction: r00001778 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001778/rk00000006.xml """, - history = [ - ("Thu Jul 12 19:37:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:49"""), - ], ) entry( @@ -52531,9 +50034,6 @@ u""" PrIMe Reaction: r00001778 """, - history = [ - ("Thu Jul 12 19:37:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:51"""), - ], ) entry( @@ -52600,9 +50100,6 @@ PrIMe Reaction: r00001778 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 19:37:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:17"""), - ], ) entry( @@ -52675,9 +50172,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:37:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005VAS/DAV3352-3359:3"""), - ], ) entry( @@ -52748,9 +50242,6 @@ Time resolution: In real time Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 19:37:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000SAT/HID291-311:3"""), - ], ) entry( @@ -52819,9 +50310,6 @@ The authors used CCSD(T)//BHandHLYP/6-311G(d,p) calculations to study the OH hydrogen abstraction reaction from acetone, 2-pentanone, and methyl butanone (3-methyl-2-butanone). The calulations appear to confirm the formation of a hydogen-bonded transition-state complex involving the carbonyl oxygen for some H abstractions, particularly those beta to the carbonyl, which result in a 6-center transition state. Good agreement between calculated and experimental k at 298 K has been obtained. """, - history = [ - ("Thu Jul 12 19:37:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004ALV/CRU2740-2749:1"""), - ], ) entry( @@ -52902,9 +50390,6 @@ Analytical technique: Pressure measurement Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 19:38:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965OGA/NAL237:3"""), - ], ) entry( @@ -52983,9 +50468,6 @@ PrIMe Reaction: r00002092 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:49:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:9"""), - ], ) entry( @@ -53068,9 +50550,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:49:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976SZI/MAR897:1"""), - ], ) entry( @@ -53155,9 +50634,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:49:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974SZI/MAR417:1"""), - ], ) entry( @@ -53236,9 +50712,6 @@ PrIMe Reaction: r00002092 Uncertainty: 2.5 """, - history = [ - ("Thu Jul 12 19:49:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:41"""), - ], ) entry( @@ -53310,9 +50783,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002096/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:49:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:30"""), - ], ) entry( @@ -53385,9 +50855,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. """, - history = [ - ("Thu Jul 12 19:49:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005CAR/DEA995-1003:4"""), - ], ) entry( @@ -53458,9 +50925,6 @@ PrIMe Reaction: r00002096 Pressure dependence: Rate constant is pressure independent """, - history = [ - ("Thu Jul 12 19:49:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005CAR/DEA995-1003:3"""), - ], ) entry( @@ -53540,9 +51004,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002710/rk00000001.xml Uncertainty: 2.5 """, - history = [ - ("Thu Jul 12 19:53:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:42"""), - ], ) entry( @@ -53622,9 +51083,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002710/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:53:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:10"""), - ], ) entry( @@ -53700,9 +51158,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002719/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:53:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:22"""), - ], ) entry( @@ -53778,9 +51233,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002719/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:53:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:3"""), - ], ) entry( @@ -53856,9 +51308,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002720/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:53:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:23"""), - ], ) entry( @@ -53934,9 +51383,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002720/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:53:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:5"""), - ], ) entry( @@ -54012,9 +51458,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002728/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:53:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:26"""), - ], ) entry( @@ -54090,9 +51533,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002728/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:53:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:4"""), - ], ) entry( @@ -54168,9 +51608,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002729/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:53:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:27"""), - ], ) entry( @@ -54246,9 +51683,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002729/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:53:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:6"""), - ], ) entry( @@ -54320,9 +51754,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002730/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:54:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:28"""), - ], ) entry( @@ -54394,9 +51825,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002730/rk00000001.xml Uncertainty: 2.5 """, - history = [ - ("Thu Jul 12 19:54:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:1"""), - ], ) entry( @@ -54468,9 +51896,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002731/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:54:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:29"""), - ], ) entry( @@ -54542,9 +51967,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002731/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:54:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:2"""), - ], ) entry( @@ -54619,9 +52041,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 19:54:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980KNO/NAC481:1"""), - ], ) entry( @@ -54696,9 +52115,6 @@ PrIMe Reaction: r00002732 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:54:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:30"""), - ], ) entry( @@ -54773,9 +52189,6 @@ PrIMe Reaction: r00002732 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002732/rk00000001.xml """, - history = [ - ("Thu Jul 12 19:54:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987SCH/LOS300:5"""), - ], ) entry( @@ -54850,9 +52263,6 @@ PrIMe Reaction: r00002733 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:54:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:31"""), - ], ) entry( @@ -54927,9 +52337,6 @@ PrIMe Reaction: r00002733 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002733/rk00000001.xml """, - history = [ - ("Thu Jul 12 19:54:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987SCH/LOS300:6"""), - ], ) entry( @@ -55000,9 +52407,6 @@ PrIMe Reaction: r00002740 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:54:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:34"""), - ], ) entry( @@ -55074,9 +52478,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002740/rk00000003.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:54:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974LLO169-228:4"""), - ], ) entry( @@ -55147,9 +52548,6 @@ PrIMe Reaction: r00002740 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:54:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:77"""), - ], ) entry( @@ -55219,9 +52617,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002766/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:55:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:37"""), - ], ) entry( @@ -55291,9 +52686,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002767/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:55:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:38"""), - ], ) entry( @@ -55370,9 +52762,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:56:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970HOH/FRE6118:2"""), - ], ) entry( @@ -55443,9 +52832,6 @@ PrIMe Reaction: r00003005 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:56:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:35"""), - ], ) entry( @@ -55512,9 +52898,6 @@ PrIMe Reaction: r00003016 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003016/rk00000001.xml """, - history = [ - ("Thu Jul 12 19:56:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987SCH/LOS300:7"""), - ], ) entry( @@ -55576,9 +52959,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003032/rk00000002.xml Uncertainty: 1.0 """, - history = [ - ("Thu Jul 12 19:57:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:71"""), - ], ) entry( @@ -55667,9 +53047,6 @@ Note: iso-butyl product corrected to tert-butyl (Aug 30, 2011) """, - history = [ - ("Thu Jul 12 19:59:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001GOO/HIP732-740:1"""), - ], ) entry( @@ -55747,9 +53124,6 @@ u""" PrIMe Reaction: r00003291 """, - history = [ - ("Thu Jul 12 19:59:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990ZHA/BAC537:2"""), - ], ) entry( @@ -55828,9 +53202,6 @@ PrIMe Reaction: r00003291 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:59:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:32"""), - ], ) entry( @@ -55914,9 +53285,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:59:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990SWA748:1"""), - ], ) entry( @@ -56000,9 +53368,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:59:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976YAM/TSI560:1"""), - ], ) entry( @@ -56084,9 +53449,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003291/rk00000001.xml Bath gas: iso-C4H8 """, - history = [ - ("Thu Jul 12 19:59:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973KON/MAR1007:2"""), - ], ) entry( @@ -56165,9 +53527,6 @@ PrIMe Reaction: r00003291 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:59:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:7"""), - ], ) entry( @@ -56245,9 +53604,6 @@ u""" PrIMe Reaction: r00003292 """, - history = [ - ("Thu Jul 12 20:00:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990ZHA/BAC537:4"""), - ], ) entry( @@ -56326,9 +53682,6 @@ PrIMe Reaction: r00003292 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:00:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:33"""), - ], ) entry( @@ -56410,9 +53763,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003292/rk00000001.xml Bath gas: iso-C4H8 """, - history = [ - ("Thu Jul 12 20:00:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973KON/MAR1007:3"""), - ], ) entry( @@ -56491,9 +53841,6 @@ PrIMe Reaction: r00003292 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:00:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:8"""), - ], ) entry( @@ -56568,9 +53915,6 @@ PrIMe Reaction: r00003317 Uncertainty: 1.2 """, - history = [ - ("Thu Jul 12 20:02:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:44"""), - ], ) entry( @@ -56644,9 +53988,6 @@ u""" PrIMe Reaction: r00003317 """, - history = [ - ("Thu Jul 12 20:02:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985WAL573:4"""), - ], ) entry( @@ -56721,9 +54062,6 @@ PrIMe Reaction: r00003317 Uncertainty: 1.38 """, - history = [ - ("Thu Jul 12 20:02:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAK/BAL291:9"""), - ], ) entry( @@ -56802,9 +54140,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:02:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:7"""), - ], ) entry( @@ -56882,9 +54217,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003317/rk00000001.xml Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:02:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BAK/BAL2812:9"""), - ], ) entry( @@ -56958,9 +54290,6 @@ u""" PrIMe Reaction: r00003317 """, - history = [ - ("Thu Jul 12 20:02:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:7"""), - ], ) entry( @@ -57037,9 +54366,6 @@ PrIMe Reaction: r00003317 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:02:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:4"""), - ], ) entry( @@ -57117,9 +54443,6 @@ Uncertainty: 1.23 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:02:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981BAL/WAL2157:1"""), - ], ) entry( @@ -57194,9 +54517,6 @@ PrIMe Reaction: r00003318 Uncertainty: 1.2 """, - history = [ - ("Thu Jul 12 20:04:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:45"""), - ], ) entry( @@ -57276,9 +54596,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:04:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:8"""), - ], ) entry( @@ -57352,9 +54669,6 @@ u""" PrIMe Reaction: r00003318 """, - history = [ - ("Thu Jul 12 20:04:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:8"""), - ], ) entry( @@ -57431,9 +54745,6 @@ PrIMe Reaction: r00003318 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:04:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:5"""), - ], ) entry( @@ -57514,9 +54825,6 @@ Analytical technique: Pressure measurement Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:04:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965OGA/NAL237:4"""), - ], ) entry( @@ -57595,9 +54903,6 @@ PrIMe Reaction: r00003832 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003832/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:05:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:15"""), - ], ) entry( @@ -57676,9 +54981,6 @@ PrIMe Reaction: r00003833 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003833/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:05:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:16"""), - ], ) entry( @@ -57757,9 +55059,6 @@ PrIMe Reaction: r00003834 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003834/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:06:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:17"""), - ], ) entry( @@ -57843,9 +55142,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:07:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990SWA748:2"""), - ], ) entry( @@ -57927,9 +55223,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004593/rk00000002.xml Bath gas: n-C4H10 """, - history = [ - ("Thu Jul 12 20:07:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975YAM449:2"""), - ], ) entry( @@ -58011,9 +55304,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004594/rk00000001.xml Bath gas: n-C4H10 """, - history = [ - ("Thu Jul 12 20:07:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975YAM449:3"""), - ], ) entry( @@ -58087,9 +55377,6 @@ u""" PrIMe Reaction: r00004608 """, - history = [ - ("Thu Jul 12 20:07:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985WAL573:11"""), - ], ) entry( @@ -58168,9 +55455,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:07:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986DRO/TUL5937:2"""), - ], ) entry( @@ -58250,9 +55534,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:07:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:12"""), - ], ) entry( @@ -58326,9 +55607,6 @@ u""" PrIMe Reaction: r00004608 """, - history = [ - ("Thu Jul 12 20:07:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:16"""), - ], ) entry( @@ -58405,9 +55683,6 @@ PrIMe Reaction: r00004608 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:07:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:8"""), - ], ) entry( @@ -58486,9 +55761,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:08:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986DRO/TUL5937:3"""), - ], ) entry( @@ -58568,9 +55840,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:08:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:13"""), - ], ) entry( @@ -58644,9 +55913,6 @@ u""" PrIMe Reaction: r00004609 """, - history = [ - ("Thu Jul 12 20:08:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:17"""), - ], ) entry( @@ -58723,9 +55989,6 @@ PrIMe Reaction: r00004609 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:08:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:9"""), - ], ) entry( @@ -58799,9 +56062,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004743/rk00000001.xml Bath gas: Ne """, - history = [ - ("Thu Jul 12 20:08:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988KER/SIN731:3"""), - ], ) entry( @@ -58880,9 +56140,6 @@ PrIMe Reaction: r00005291 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005291/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:10:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:26"""), - ], ) entry( @@ -58961,9 +56218,6 @@ PrIMe Reaction: r00005292 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005292/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:10:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:27"""), - ], ) entry( @@ -59042,9 +56296,6 @@ PrIMe Reaction: r00005293 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005293/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:10:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:28"""), - ], ) entry( @@ -59119,9 +56370,6 @@ PrIMe Reaction: r00005641 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:14:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:65"""), - ], ) entry( @@ -59196,9 +56444,6 @@ PrIMe Reaction: r00005641 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005641/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:14:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:12"""), - ], ) entry( @@ -59273,9 +56518,6 @@ PrIMe Reaction: r00005641 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:14:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:4"""), - ], ) entry( @@ -59350,9 +56592,6 @@ PrIMe Reaction: r00005641 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005641/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:14:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:3"""), - ], ) entry( @@ -59425,9 +56664,6 @@ Uncertainty: 10.0 Bath gas: Products """, - history = [ - ("Thu Jul 12 20:14:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:36"""), - ], ) entry( @@ -59499,9 +56735,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005669/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:15:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:42"""), - ], ) entry( @@ -59573,9 +56806,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005669/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:15:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:2"""), - ], ) entry( @@ -59643,9 +56873,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005671/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:15:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:43"""), - ], ) entry( @@ -59713,9 +56940,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005671/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:15:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:1"""), - ], ) entry( @@ -59787,9 +57011,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005672/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:15:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:44"""), - ], ) entry( @@ -59868,9 +57089,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:18:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BRA/WES558:3"""), - ], ) entry( @@ -59951,9 +57169,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:18:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969HAL/KON525:1"""), - ], ) entry( @@ -60027,9 +57242,6 @@ u""" PrIMe Reaction: r00005825 """, - history = [ - ("Thu Jul 12 20:18:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993MIT/BEN931-955:1"""), - ], ) entry( @@ -60106,9 +57318,6 @@ PrIMe Reaction: r00005825 Bath gas: Ar """, - history = [ - ("Thu Jul 12 20:18:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BRA/WES8:1"""), - ], ) entry( @@ -60185,9 +57394,6 @@ PrIMe Reaction: r00005825 Bath gas: iso-C4H8 """, - history = [ - ("Thu Jul 12 20:18:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973KON/MAR1007:4"""), - ], ) entry( @@ -60257,9 +57463,6 @@ u""" PrIMe Reaction: r00006461 """, - history = [ - ("Thu Jul 12 20:19:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ATK2233-2307:23"""), - ], ) entry( @@ -60330,9 +57533,6 @@ PrIMe Reaction: r00006461 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:19:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:11"""), - ], ) entry( @@ -60408,9 +57608,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:19:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999DEM/BAY2649-2654:6"""), - ], ) entry( @@ -60486,9 +57683,6 @@ Analytical technique: Resonance fluorescence Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:19:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992DOB/TUR191-198:3"""), - ], ) entry( @@ -60559,9 +57753,6 @@ PrIMe Reaction: r00006461 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00006461/rk00000002.xml """, - history = [ - ("Thu Jul 12 20:19:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982COH1339:12"""), - ], ) entry( @@ -60631,9 +57822,6 @@ u""" PrIMe Reaction: r00006461 """, - history = [ - ("Thu Jul 12 20:19:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:28"""), - ], ) entry( @@ -60711,9 +57899,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00006492/rk00000003.xml Bath gas: O2 """, - history = [ - ("Thu Jul 12 20:20:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995HAN/WAL1431-1438:4"""), - ], ) entry( @@ -60791,9 +57976,6 @@ u""" PrIMe Reaction: r00007071 """, - history = [ - ("Thu Jul 12 20:22:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:30"""), - ], ) entry( @@ -60876,9 +58058,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:22:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972FUR/LAI1115:1"""), - ], ) entry( @@ -60948,9 +58127,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:38:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991LOD/WAL2361-2365:2"""), - ], ) entry( @@ -61015,9 +58191,6 @@ PrIMe Reaction: r00010120 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:38:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:54"""), - ], ) entry( @@ -61082,9 +58255,6 @@ PrIMe Reaction: r00010120 Uncertainty: 20.0 """, - history = [ - ("Thu Jul 12 20:38:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:58"""), - ], ) entry( @@ -61154,9 +58324,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:38:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998BAR/BAR503-522:1"""), - ], ) entry( @@ -61226,9 +58393,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:38:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991STO/WAL241-247:1"""), - ], ) entry( @@ -61298,9 +58462,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010128/rk00000002.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:39:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:107"""), - ], ) entry( @@ -61370,9 +58531,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010128/rk00000002.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:39:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:106"""), - ], ) entry( @@ -61440,9 +58598,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010128/rk00000002.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:39:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:51"""), - ], ) entry( @@ -61502,9 +58657,6 @@ PrIMe Reaction: r00010441 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:97"""), - ], ) entry( @@ -61563,9 +58715,6 @@ u""" PrIMe Reaction: r00010441 """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:260"""), - ], ) entry( @@ -61625,9 +58774,6 @@ u""" PrIMe Reaction: r00010441 """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:203"""), - ], ) entry( @@ -61687,9 +58833,6 @@ PrIMe Reaction: r00010441 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DEM/SAN:240"""), - ], ) entry( @@ -61749,9 +58892,6 @@ u""" PrIMe Reaction: r00010441 """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992LIG/COX1805-1961:2"""), - ], ) entry( @@ -61811,9 +58951,6 @@ u""" PrIMe Reaction: r00010441 """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:174"""), - ], ) entry( @@ -61874,9 +59011,6 @@ PrIMe Reaction: r00010441 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:99"""), - ], ) entry( @@ -61937,9 +59071,6 @@ PrIMe Reaction: r00010441 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:133"""), - ], ) entry( @@ -62004,9 +59135,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991LIG/ROU3213-3220:2"""), - ], ) entry( @@ -62071,9 +59199,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988DAG/WAL3833:1"""), - ], ) entry( @@ -62139,9 +59264,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980COX/TYN153:1"""), - ], ) entry( @@ -62207,9 +59329,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979COX/TYN357:2"""), - ], ) entry( @@ -62273,9 +59392,6 @@ The lowest energy pathway is on the triplet PES and leads to CH3OOH and O2. The strong negative temperature dependence is due to the formation of a hydrogen-bonded diradical complex. Reported rate constants for all reaction channels and include an Eckart tunneling factor. Parameters are abstractor fit to the reported data. """, - history = [ - ("Thu Jul 12 20:40:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006ANG/OLI6073-6082:1"""), - ], ) entry( @@ -62339,9 +59455,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010450/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:40:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:135"""), - ], ) entry( @@ -62413,9 +59526,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010539/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:41:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:113"""), - ], ) entry( @@ -62487,9 +59597,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010539/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:41:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:35"""), - ], ) entry( @@ -62553,9 +59660,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011760/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:51:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:210"""), - ], ) entry( @@ -62618,9 +59722,6 @@ PrIMe Reaction: r00011760 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:51:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:69"""), - ], ) entry( @@ -62685,9 +59786,6 @@ PrIMe Reaction: r00011760 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:51:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977COL/NAE1023:1"""), - ], ) entry( @@ -62766,9 +59864,6 @@ PrIMe Reaction: r00003835 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003835/rk00000001.xml """, - history = [ - ("Wed Jul 25 12:25:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/WAL140:18"""), - ], ) entry( @@ -62842,9 +59937,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004666/rk00000002.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 26 18:06:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:68"""), - ], ) entry( @@ -62916,9 +60008,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 18:09:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962THY676:2"""), - ], ) entry( @@ -62989,9 +60078,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 26 18:10:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971DON/DOR828:4"""), - ], ) entry( @@ -63062,9 +60148,6 @@ The listed rate expression is a fit derived at NIST to the calculated rate constants reported by the authors at 298, 600, 1000, 1500, 2000, and 2500 K. The fitted expression reproduces the calculated rates within 2.5%. """, - history = [ - ("Thu Jul 26 18:11:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002GOO/FRA1733-1738:4"""), - ], ) entry( @@ -63131,9 +60214,6 @@ The listed rate expression is a fit derived at NIST to the calculated rate constants reported by the authors at 298, 600, 1000, 1500, 2000, and 2500 K. The fitted expression reproduces the calculated rates within 2.5%. """, - history = [ - ("Thu Jul 26 18:15:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002GOO/FRA1733-1738:5"""), - ], ) entry( @@ -63200,9 +60280,6 @@ The listed rate expression is a fit derived at NIST to the calculated rate constants reported by the authors at 298, 600, 1000, 1500, 2000, and 2500 K. The fitted expression reproduces the calculated rates within 2.5%. """, - history = [ - ("Thu Jul 26 18:16:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002GOO/FRA1733-1738:6"""), - ], ) entry( @@ -63273,9 +60350,6 @@ The listed rate expression is a fit derived at NIST to the calculated rate constants reported by the authors at 298, 600, 1000, 1500, 2000, and 2500 K. The fitted expression reproduces the calculated rates within 2.5%. """, - history = [ - ("Fri Jul 27 09:26:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002GOO/FRA1733-1738:3"""), - ], ) entry( @@ -63355,9 +60429,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 10:30:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969YOK/BRI2987:1"""), - ], ) entry( @@ -63431,9 +60502,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007720/rk00000002.xml Uncertainty: 2.0 """, - history = [ - ("Fri Jul 27 10:31:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:92"""), - ], ) entry( @@ -63512,9 +60580,6 @@ Excitation technique: Thermal Analytical technique: Laser magnetic resonance (LMR) """, - history = [ - ("Fri Jul 27 10:32:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990SWA900-902:5"""), - ], ) entry( @@ -63588,9 +60653,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00008211/rk00000002.xml Uncertainty: 2.0 """, - history = [ - ("Fri Jul 27 10:47:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:96"""), - ], ) entry( @@ -63678,9 +60740,6 @@ Analytical technique: Pressure measurement Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 19:35:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962LON/SKI1403:1"""), - ], ) entry( @@ -63753,9 +60812,6 @@ PrIMe Reaction: r00001773 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001773/rk00000001.xml """, - history = [ - ("Thu Jul 12 19:37:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987SCH/LOS300:2"""), - ], ) entry( @@ -63824,9 +60880,6 @@ PrIMe Reaction: r00001912 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 19:38:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997MEB/LIN3189-3196:1"""), - ], ) entry( @@ -63899,9 +60952,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 19:38:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984NIC/RAV2534-2541:1"""), - ], ) entry( @@ -63971,9 +61021,6 @@ Expressions are derived for rate constants of the reactions of hydrogen abstraction by H atom from six-member aromatic rings. """, - history = [ - ("Thu Jul 12 19:38:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004VIO/TRU4846-4852:1"""), - ], ) entry( @@ -64044,9 +61091,6 @@ Authors reported rate constant for forward reaction at 298.15 K (units assumed to cm3molecule-1s-1from the magnitude) and the temperature exponent (n) and activation energy (Ea) in a modified Arrhenius expression calculated from transition state theory rate constants (not reported) at 298-2000 K. Abstracter used the reported rate constant at 298.15 K to calculate the A-factor, which is abstracted without error bounds. Error bounds on n and Eaare assumed to be one sigma from the least-squares fit. """, - history = [ - ("Thu Jul 12 19:38:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BAR/BAR140-152:1"""), - ], ) entry( @@ -64118,9 +61162,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001912/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:38:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971ASA/FUJ1-12:4"""), - ], ) entry( @@ -64194,9 +61235,6 @@ Time resolution: In real time Analytical technique: Fourier transform (FTIR) """, - history = [ - ("Thu Jul 12 19:38:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997PAR/DYA8839-8843:1"""), - ], ) entry( @@ -64268,9 +61306,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:38:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996HEC/HIP543-550:5"""), - ], ) entry( @@ -64338,9 +61373,6 @@ u""" PrIMe Reaction: r00001912 """, - history = [ - ("Thu Jul 12 19:38:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997MEB/LIN3189-3196:6"""), - ], ) entry( @@ -64430,9 +61462,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:49:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966LIN/BAC2369:1"""), - ], ) entry( @@ -64517,9 +61546,6 @@ PrIMe Reaction: r00002707 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 19:52:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:16"""), - ], ) entry( @@ -64608,9 +61634,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:52:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969BER/WOO3305-3311:1"""), - ], ) entry( @@ -64700,9 +61723,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:52:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968LEA/PUR553:1"""), - ], ) entry( @@ -64787,9 +61807,6 @@ PrIMe Reaction: r00002707 Uncertainty: 1.5 """, - history = [ - ("Thu Jul 12 19:52:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:21"""), - ], ) entry( @@ -64878,9 +61895,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:52:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969BER/WOO3305-3311:2"""), - ], ) entry( @@ -64958,9 +61972,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002716/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:53:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:19"""), - ], ) entry( @@ -65038,9 +62049,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002717/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:53:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:20"""), - ], ) entry( @@ -65118,9 +62126,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002734/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:54:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:32"""), - ], ) entry( @@ -65198,9 +62203,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002735/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:54:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:33"""), - ], ) entry( @@ -65273,9 +62275,6 @@ PrIMe Reaction: r00003004 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003004/rk00000001.xml """, - history = [ - ("Thu Jul 12 19:55:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:6"""), - ], ) entry( @@ -65348,9 +62347,6 @@ PrIMe Reaction: r00003004 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:55:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:49"""), - ], ) entry( @@ -65423,9 +62419,6 @@ PrIMe Reaction: r00003004 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003004/rk00000001.xml """, - history = [ - ("Thu Jul 12 19:55:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:10"""), - ], ) entry( @@ -65511,9 +62504,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003275/rk00000001.xml Uncertainty: 2.5 """, - history = [ - ("Thu Jul 12 19:58:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:51"""), - ], ) entry( @@ -65599,9 +62589,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003275/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:58:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:9"""), - ], ) entry( @@ -65687,9 +62674,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003276/rk00000001.xml Uncertainty: 2.5 """, - history = [ - ("Thu Jul 12 19:58:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:52"""), - ], ) entry( @@ -65775,9 +62759,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003276/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:58:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:10"""), - ], ) entry( @@ -65858,9 +62839,6 @@ PrIMe Reaction: r00003287 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:59:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:30"""), - ], ) entry( @@ -65946,9 +62924,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:59:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT/RAT1183:1"""), - ], ) entry( @@ -66035,9 +63010,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 19:59:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961BER/TRO348:2"""), - ], ) entry( @@ -66118,9 +63090,6 @@ PrIMe Reaction: r00003287 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:59:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:3"""), - ], ) entry( @@ -66202,9 +63171,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003288/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:59:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:31"""), - ], ) entry( @@ -66286,9 +63252,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003288/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:59:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:5"""), - ], ) entry( @@ -66370,9 +63333,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003298/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:00:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:34"""), - ], ) entry( @@ -66454,9 +63414,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003298/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:00:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:4"""), - ], ) entry( @@ -66538,9 +63495,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003299/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:01:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:35"""), - ], ) entry( @@ -66622,9 +63576,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003299/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:01:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:6"""), - ], ) entry( @@ -66702,9 +63653,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003300/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:01:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:36"""), - ], ) entry( @@ -66782,9 +63730,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003300/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:01:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:1"""), - ], ) entry( @@ -66862,9 +63807,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003301/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:01:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:37"""), - ], ) entry( @@ -66942,9 +63884,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003301/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:01:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:2"""), - ], ) entry( @@ -67026,9 +63965,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003302/rk00000002.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:01:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:38"""), - ], ) entry( @@ -67110,9 +64046,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003303/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:01:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:39"""), - ], ) entry( @@ -67189,9 +64122,6 @@ PrIMe Reaction: r00003313 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:02:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:42"""), - ], ) entry( @@ -67269,9 +64199,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003313/rk00000003.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:02:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974LLO169-228:5"""), - ], ) entry( @@ -67348,9 +64275,6 @@ PrIMe Reaction: r00003313 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:02:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:88"""), - ], ) entry( @@ -67426,9 +64350,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003329/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:04:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:47"""), - ], ) entry( @@ -67504,9 +64425,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003330/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:04:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:48"""), - ], ) entry( @@ -67587,9 +64505,6 @@ PrIMe Reaction: r00003823 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003823/rk00000003.xml """, - history = [ - ("Thu Jul 12 20:05:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985WAL573:5"""), - ], ) entry( @@ -67670,9 +64585,6 @@ PrIMe Reaction: r00003824 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003824/rk00000003.xml """, - history = [ - ("Thu Jul 12 20:05:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985WAL573:6"""), - ], ) entry( @@ -67754,9 +64666,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:06:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BIR/TRO2059:2"""), - ], ) entry( @@ -67827,9 +64736,6 @@ Time resolution: In real time Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:06:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007BAE/GLO4114-4128:1"""), - ], ) entry( @@ -67899,9 +64805,6 @@ Excitation technique: Electron beam Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:06:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995TYN/STA1009-1020:2"""), - ], ) entry( @@ -67971,9 +64874,6 @@ Uncertainties represent 2 standard deviations of the analytical expression from the actual calculated values. """, - history = [ - ("Thu Jul 12 20:06:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004GAL/ALV1379-1388:2"""), - ], ) entry( @@ -68051,9 +64951,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004604/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:07:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974LLO169-228:6"""), - ], ) entry( @@ -68131,9 +65028,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004605/rk00000001.xml Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:07:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986PIT/WES113-133:1"""), - ], ) entry( @@ -68213,9 +65107,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:09:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962BRO/JAM796-803:2"""), - ], ) entry( @@ -68290,9 +65181,6 @@ Analytical technique: Mass spectrometry Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:09:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963THY/GRA1149:1"""), - ], ) entry( @@ -68363,9 +65251,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 20:09:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962THY/GRA295:1"""), - ], ) entry( @@ -68446,9 +65331,6 @@ PrIMe Reaction: r00005282 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005282/rk00000003.xml """, - history = [ - ("Thu Jul 12 20:10:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:19"""), - ], ) entry( @@ -68529,9 +65411,6 @@ PrIMe Reaction: r00005283 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005283/rk00000003.xml """, - history = [ - ("Thu Jul 12 20:10:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:20"""), - ], ) entry( @@ -68612,9 +65491,6 @@ PrIMe Reaction: r00005285 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005285/rk00000002.xml """, - history = [ - ("Thu Jul 12 20:10:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985WAL573:12"""), - ], ) entry( @@ -68694,9 +65570,6 @@ u""" PrIMe Reaction: r00005285 """, - history = [ - ("Thu Jul 12 20:10:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:21"""), - ], ) entry( @@ -68774,9 +65647,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:11:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962THY676:3"""), - ], ) entry( @@ -68857,9 +65727,6 @@ PrIMe Reaction: r00005638 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:14:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:26"""), - ], ) entry( @@ -68946,9 +65813,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:14:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976SZI/MAR897:2"""), - ], ) entry( @@ -69029,9 +65893,6 @@ PrIMe Reaction: r00005638 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:14:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:13"""), - ], ) entry( @@ -69111,9 +65972,6 @@ u""" PrIMe Reaction: r00005638 """, - history = [ - ("Thu Jul 12 20:14:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:4"""), - ], ) entry( @@ -69187,9 +66045,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005652/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:14:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:33"""), - ], ) entry( @@ -69270,9 +66125,6 @@ PrIMe Reaction: r00005653 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:14:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:34"""), - ], ) entry( @@ -69353,9 +66205,6 @@ PrIMe Reaction: r00005653 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005653/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:14:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:7"""), - ], ) entry( @@ -69436,9 +66285,6 @@ PrIMe Reaction: r00005653 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:14:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:14"""), - ], ) entry( @@ -69519,9 +66365,6 @@ PrIMe Reaction: r00005653 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005653/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:14:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:5"""), - ], ) entry( @@ -69598,9 +66441,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:18:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994ING/WAL767-774:1"""), - ], ) entry( @@ -69670,9 +66510,6 @@ u""" PrIMe Reaction: r00005864 """, - history = [ - ("Thu Jul 12 20:18:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000CHE/BOZ9715-9732:1"""), - ], ) entry( @@ -69742,9 +66579,6 @@ u""" PrIMe Reaction: r00005864 """, - history = [ - ("Thu Jul 12 20:18:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000CHE/BOZ9715-9732:2"""), - ], ) entry( @@ -69826,9 +66660,6 @@ Excitation technique: Thermal Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 20:18:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981PET/ACS235:1"""), - ], ) entry( @@ -69909,9 +66740,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:18:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960KER/TRO1611:2"""), - ], ) entry( @@ -69993,9 +66821,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:18:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BIR/TRO2059:5"""), - ], ) entry( @@ -70082,9 +66907,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:20:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ZHA/AHO1541-1549:9"""), - ], ) entry( @@ -70161,9 +66983,6 @@ PrIMe Reaction: r00006488 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00006488/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:20:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ATK2233-2307:24"""), - ], ) entry( @@ -70242,9 +67061,6 @@ PrIMe Reaction: r00006488 Bath gas: O2 """, - history = [ - ("Thu Jul 12 20:20:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995HAN/WAL1431-1438:1"""), - ], ) entry( @@ -70321,9 +67137,6 @@ PrIMe Reaction: r00006488 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:20:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:12"""), - ], ) entry( @@ -70405,9 +67218,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:20:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999DEM/BAY2649-2654:7"""), - ], ) entry( @@ -70488,9 +67298,6 @@ Excitation technique: Electron beam Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:20:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998DON/AND3121-3126:5"""), - ], ) entry( @@ -70571,9 +67378,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:20:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987DRO/TUL1222:2"""), - ], ) entry( @@ -70649,9 +67453,6 @@ u""" PrIMe Reaction: r00006488 """, - history = [ - ("Thu Jul 12 20:20:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982COH1339:13"""), - ], ) entry( @@ -70735,9 +67536,6 @@ u""" PrIMe Reaction: r00007057 """, - history = [ - ("Thu Jul 12 20:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993MIT/BEN931-955:3"""), - ], ) entry( @@ -70827,9 +67625,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990SWA748:4"""), - ], ) entry( @@ -70918,9 +67713,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ROD/PAC6298:1"""), - ], ) entry( @@ -71009,9 +67801,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984FUR/MAN1203:1"""), - ], ) entry( @@ -71100,9 +67889,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978MAR/COM171:2"""), - ], ) entry( @@ -71191,9 +67977,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BRA/WES8:4"""), - ], ) entry( @@ -71283,9 +68066,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973PAC2415:2"""), - ], ) entry( @@ -71373,9 +68153,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973BER/SAF1734:2"""), - ], ) entry( @@ -71464,9 +68241,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972FUR/LAI1123:1"""), - ], ) entry( @@ -71557,9 +68331,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:21:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969HAL/KON525:3"""), - ], ) entry( @@ -71640,9 +68411,6 @@ PrIMe Reaction: r00007065 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007065/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:22:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ATK2233-2307:11"""), - ], ) entry( @@ -71723,9 +68491,6 @@ PrIMe Reaction: r00007065 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:22:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986BAU/BOW465:22"""), - ], ) entry( @@ -71806,9 +68571,6 @@ PrIMe Reaction: r00007065 Uncertainty: 1.2 """, - history = [ - ("Thu Jul 12 20:22:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK69:91"""), - ], ) entry( @@ -71888,9 +68650,6 @@ u""" PrIMe Reaction: r00007065 """, - history = [ - ("Thu Jul 12 20:22:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985WAL573:14"""), - ], ) entry( @@ -71971,9 +68730,6 @@ PrIMe Reaction: r00007065 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:22:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:13"""), - ], ) entry( @@ -72058,9 +68814,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:22:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985TUL/KOS715:1"""), - ], ) entry( @@ -72146,9 +68899,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:22:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:20"""), - ], ) entry( @@ -72228,9 +68978,6 @@ u""" PrIMe Reaction: r00007065 """, - history = [ - ("Thu Jul 12 20:22:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:43"""), - ], ) entry( @@ -72313,9 +69060,6 @@ PrIMe Reaction: r00007065 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:22:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:15"""), - ], ) entry( @@ -72395,9 +69139,6 @@ u""" PrIMe Reaction: r00007065 """, - history = [ - ("Thu Jul 12 20:22:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982COH1339:14"""), - ], ) entry( @@ -72475,9 +69216,6 @@ Analytical technique: Other (direct) Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:38:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969KER/SMI1400:1"""), - ], ) entry( @@ -72556,9 +69294,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:38:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966GRE/THY3338:2"""), - ], ) entry( @@ -72635,9 +69370,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:41:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BIR/TRO2059:8"""), - ], ) entry( @@ -72703,9 +69435,6 @@ PrIMe Reaction: r00011731 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 20:51:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:94"""), - ], ) entry( @@ -72771,9 +69500,6 @@ PrIMe Reaction: r00011731 Pressure dependence: None reported """, - history = [ - ("Thu Jul 12 20:51:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:98"""), - ], ) entry( @@ -72838,9 +69564,6 @@ u""" PrIMe Reaction: r00011731 """, - history = [ - ("Thu Jul 12 20:51:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:301"""), - ], ) entry( @@ -72906,9 +69629,6 @@ u""" PrIMe Reaction: r00011731 """, - history = [ - ("Thu Jul 12 20:51:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:247"""), - ], ) entry( @@ -72974,9 +69694,6 @@ PrIMe Reaction: r00011731 Uncertainty: 1.5 """, - history = [ - ("Thu Jul 12 20:51:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DEM/SAN:283"""), - ], ) entry( @@ -73042,9 +69759,6 @@ u""" PrIMe Reaction: r00011731 """, - history = [ - ("Thu Jul 12 20:51:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992WAL/DAG667-710:13"""), - ], ) entry( @@ -73111,9 +69825,6 @@ PrIMe Reaction: r00011731 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011731/rk00000003.xml """, - history = [ - ("Thu Jul 12 20:51:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992LIG/COX1805-1961:15"""), - ], ) entry( @@ -73179,9 +69890,6 @@ u""" PrIMe Reaction: r00011731 """, - history = [ - ("Thu Jul 12 20:51:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:215"""), - ], ) entry( @@ -73248,9 +69956,6 @@ PrIMe Reaction: r00011731 Uncertainty: 1.58 """, - history = [ - ("Thu Jul 12 20:51:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:132"""), - ], ) entry( @@ -73321,9 +70026,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:51:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994MAR/SZE2078-2082:2"""), - ], ) entry( @@ -73394,9 +70096,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:51:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993FEN/CAT3530-3538:2"""), - ], ) entry( @@ -73474,9 +70173,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012776/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:54:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:125"""), - ], ) entry( @@ -73554,9 +70250,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012776/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:54:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:43"""), - ], ) entry( @@ -73634,9 +70327,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 12:27:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970FER/PEA910:3"""), - ], ) entry( @@ -73715,9 +70405,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Wed Jul 25 12:29:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979ART/NEW1697:2"""), - ], ) entry( @@ -73795,9 +70482,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 12:32:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970FER/PEA910:4"""), - ], ) entry( @@ -73876,9 +70560,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Wed Jul 25 12:33:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979ART/NEW1697:3"""), - ], ) entry( @@ -73955,9 +70636,6 @@ Uncertainty: 1.78 Bath gas: CH3C(O)OCH3 """, - history = [ - ("Wed Jul 25 12:36:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981ART/NEW727:1"""), - ], ) entry( @@ -74040,9 +70718,6 @@ Excitation technique: Thermal Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Fri Jul 27 09:41:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981PET/ACS235:2"""), - ], ) entry( @@ -74125,9 +70800,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 09:42:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981PET/ACS235:3"""), - ], ) entry( @@ -74210,9 +70882,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:34:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981ALA/SEL1036:1"""), - ], ) entry( @@ -74303,9 +70972,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:34:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986SER/HUH829:2"""), - ], ) entry( @@ -74396,9 +71062,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:34:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978FOU/MAR132:4"""), - ], ) entry( @@ -74491,9 +71154,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:34:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970HOH/FRE6118:1"""), - ], ) entry( @@ -74575,9 +71235,6 @@ This work was also studied by pulsed laser photolysis/mass spectrometry, and got the same result. """, - history = [ - ("Thu Jul 12 19:39:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999TOK/PAR3636-3645:1"""), - ], ) entry( @@ -74655,9 +71312,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 19:39:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996HEC/HIP543-550:2"""), - ], ) entry( @@ -74736,9 +71390,6 @@ Excitation technique: Direct photolysis Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 19:39:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962DUN/TRO4672:1"""), - ], ) entry( @@ -74818,9 +71469,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:39:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ZHA/AHO1541-1549:1"""), - ], ) entry( @@ -74899,9 +71547,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 19:39:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967KRE/PRI157:1"""), - ], ) entry( @@ -74982,9 +71627,6 @@ DrH = 30.6kJ/mol no uncertainties reported. """, - history = [ - ("Thu Jul 12 19:39:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006HEM/VAN13624-13631:1"""), - ], ) entry( @@ -75076,9 +71718,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003271/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 19:58:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:22"""), - ], ) entry( @@ -75170,9 +71809,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003271/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:58:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:16"""), - ], ) entry( @@ -75264,9 +71900,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003272/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:58:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:23"""), - ], ) entry( @@ -75358,9 +71991,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003272/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:58:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:18"""), - ], ) entry( @@ -75444,9 +72074,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003281/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:58:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:26"""), - ], ) entry( @@ -75530,9 +72157,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003282/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:58:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:27"""), - ], ) entry( @@ -75624,9 +72248,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003283/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:59:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:28"""), - ], ) entry( @@ -75718,9 +72339,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003283/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 19:59:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:17"""), - ], ) entry( @@ -75812,9 +72430,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003284/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:59:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:29"""), - ], ) entry( @@ -75906,9 +72521,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003284/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 19:59:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:19"""), - ], ) entry( @@ -75992,9 +72604,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003307/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:02:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:40"""), - ], ) entry( @@ -76078,9 +72687,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003308/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:02:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:41"""), - ], ) entry( @@ -76169,9 +72775,6 @@ Analytical technique: Laser induced fluorescence Note: Invalid activation energy uncertainty (108.92) found and ignored """, - history = [ - ("Thu Jul 12 20:05:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TUL147-153:2"""), - ], ) entry( @@ -76256,9 +72859,6 @@ PrIMe Reaction: r00003753 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003753/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:05:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984MUL/LOU148-152:2"""), - ], ) entry( @@ -76345,9 +72945,6 @@ PrIMe Reaction: r00004242 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004242/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:07:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985WAL573:9"""), - ], ) entry( @@ -76431,9 +73028,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:09:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985SZI117:1"""), - ], ) entry( @@ -76504,9 +73098,6 @@ PrIMe Reaction: r00005240 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:10:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:98"""), - ], ) entry( @@ -76581,9 +73172,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:10:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HE/MAL2196:4"""), - ], ) entry( @@ -76667,9 +73255,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:10:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962THY676:4"""), - ], ) entry( @@ -76756,9 +73341,6 @@ PrIMe Reaction: r00005439 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005439/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:11:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:23"""), - ], ) entry( @@ -76845,9 +73427,6 @@ PrIMe Reaction: r00005440 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005440/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:11:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:24"""), - ], ) entry( @@ -76935,9 +73514,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:11:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BIR/TRO2059:4"""), - ], ) entry( @@ -77021,9 +73597,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:11:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962THY1394:2"""), - ], ) entry( @@ -77115,9 +73688,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:11:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990SWA748:3"""), - ], ) entry( @@ -77208,9 +73778,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:11:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ALN/HOL1601-1608:2"""), - ], ) entry( @@ -77293,9 +73860,6 @@ PrIMe Reaction: r00005493 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005493/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:12:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ATK2233-2307:25"""), - ], ) entry( @@ -77378,9 +73942,6 @@ PrIMe Reaction: r00005493 Uncertainty: 1.2 """, - history = [ - ("Thu Jul 12 20:12:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK69:74"""), - ], ) entry( @@ -77463,9 +74024,6 @@ PrIMe Reaction: r00005493 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:12:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:10"""), - ], ) entry( @@ -77553,9 +74111,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:12:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999DEM/BAY2649-2654:4"""), - ], ) entry( @@ -77642,9 +74197,6 @@ Excitation technique: Electron beam Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:12:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998DON/AND3121-3126:4"""), - ], ) entry( @@ -77731,9 +74283,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:12:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987DRO/TUL1222:1"""), - ], ) entry( @@ -77821,9 +74370,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:12:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:14"""), - ], ) entry( @@ -77908,9 +74454,6 @@ PrIMe Reaction: r00005493 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:12:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:10"""), - ], ) entry( @@ -77992,9 +74535,6 @@ u""" PrIMe Reaction: r00005493 """, - history = [ - ("Thu Jul 12 20:12:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982COH1339:11"""), - ], ) entry( @@ -78070,9 +74610,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:12:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988ZAB/FLE117:2"""), - ], ) entry( @@ -78160,9 +74697,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005634/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 20:13:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:23"""), - ], ) entry( @@ -78250,9 +74784,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005634/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:13:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:15"""), - ], ) entry( @@ -78331,9 +74862,6 @@ PrIMe Reaction: r00005677 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005677/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:15:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:9"""), - ], ) entry( @@ -78412,9 +74940,6 @@ PrIMe Reaction: r00005677 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005677/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:15:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOS/SCH237-245:1"""), - ], ) entry( @@ -78502,9 +75027,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005700/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 20:16:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:57"""), - ], ) entry( @@ -78592,9 +75114,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005700/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:16:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:16"""), - ], ) entry( @@ -78687,9 +75206,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:20:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ZHA/AHO1541-1549:11"""), - ], ) entry( @@ -78785,9 +75301,6 @@ and E12c?1/2E7= 71.2 ?3.9 kJ mol-1, log[(A12c= A71/2)/(dm3mol-1s-1)1/2] = (5.58?.40). """, - history = [ - ("Thu Jul 12 20:20:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002HAN/WAL620-627:2"""), - ], ) entry( @@ -78874,9 +75387,6 @@ The listed rate expression is recommended by authors for extrapolation of their data outside of their experimental temperature range of 673 to 783 K. The value of n = 2.5 was estimated by the authors on the basis of values for related reactions reported in the literature. No specific range of validity was given by the authors, but an approximate temperature range was inferred by us from the discussion in the paper. Uncertainties in the rate constant derived from this expression are suggested by the authors to be about 40% at 600 to 800 K and a factor of 2 at 1200 K. The authors also suggest generic values of the RH + OOH reaction for primary, secondary, and tertiary hydrogens in this paper. """, - history = [ - ("Thu Jul 12 20:20:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002HAN/WAL620-627:4"""), - ], ) entry( @@ -78964,9 +75474,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 20:21:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997HOO/OPA1338-1342:4"""), - ], ) entry( @@ -79058,9 +75565,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:24:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KOR/SER253-273:2"""), - ], ) entry( @@ -79151,9 +75655,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:24:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990SWA900-902:4"""), - ], ) entry( @@ -79241,9 +75742,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:25:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BIR/TRO2059:6"""), - ], ) entry( @@ -79320,9 +75818,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:26:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968YEE/THY211:3"""), - ], ) entry( @@ -79400,9 +75895,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:26:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966QUE/THY3154:2"""), - ], ) entry( @@ -79478,9 +75970,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:26:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997BIL/MOG3514-3525:8"""), - ], ) entry( @@ -79564,9 +76053,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:27:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962THY1394:4"""), - ], ) entry( @@ -79654,9 +76140,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:27:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BIR/TRO2059:7"""), - ], ) entry( @@ -79729,9 +76212,6 @@ PrIMe Reaction: r00011163 Bath gas: He """, - history = [ - ("Thu Jul 12 20:46:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994LIN/KUO2098-2105:1"""), - ], ) entry( @@ -79802,9 +76282,6 @@ PrIMe Reaction: r00011163 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:46:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:18"""), - ], ) entry( @@ -79883,9 +76360,6 @@ Uncertainties of the Arrhenius parameters are not reported. This article reports development of a novel kinetic technique: shock tube / pulsed laser-induced fluorescence imaging. """, - history = [ - ("Thu Jul 12 20:46:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005SET/NAK64103:1"""), - ], ) entry( @@ -79960,9 +76434,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:46:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990KNI/KOC1375-1379:1"""), - ], ) entry( @@ -80037,9 +76508,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:46:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981TUL/RAV2262:1"""), - ], ) entry( @@ -80116,9 +76584,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:46:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977PER/ATK296:2"""), - ], ) entry( @@ -80196,9 +76661,6 @@ The estimated uncertainty factor of 1.35 applies to the overall rate of reaction and the major reaction channels. The minor channels are estimated by the authors to have uncertainty factors of up to 2. """, - history = [ - ("Thu Jul 12 20:46:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006SET/NAK5081-5090:4"""), - ], ) entry( @@ -80271,9 +76733,6 @@ Temperature range was not specified. The temperature range used for this record (230 - 1500 K) was taken from table 7 of the article. """, - history = [ - ("Thu Jul 12 20:46:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004CHE/BOZ4632-4652:4"""), - ], ) entry( @@ -80337,9 +76796,6 @@ u""" PrIMe Reaction: r00011914 """, - history = [ - ("Thu Jul 12 20:54:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:242"""), - ], ) entry( @@ -80419,9 +76875,6 @@ Note: Table 2 should be k-2 (k2reverse) = 2.3E13 exp(-6925 K/T). Calculated using assumed temperature dependence by analogy to CH2O + HO2 """, - history = [ - ("Thu Jul 12 20:54:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001TOM/VIL3505-3514:7"""), - ], ) entry( @@ -80508,9 +76961,6 @@ PrIMe Reaction: r00003724 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003724/rk00000001.xml """, - history = [ - ("Wed Jul 25 12:19:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:10"""), - ], ) entry( @@ -80597,9 +77047,6 @@ PrIMe Reaction: r00003725 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003725/rk00000001.xml """, - history = [ - ("Wed Jul 25 12:21:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:11"""), - ], ) entry( @@ -80686,9 +77133,6 @@ PrIMe Reaction: r00003726 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003726/rk00000001.xml """, - history = [ - ("Wed Jul 25 12:22:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:12"""), - ], ) entry( @@ -80780,9 +77224,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 12:39:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:10"""), - ], ) entry( @@ -80869,9 +77310,6 @@ PrIMe Reaction: r00004048 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004048/rk00000003.xml """, - history = [ - ("Wed Jul 25 12:41:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985WAL573:8"""), - ], ) entry( @@ -80961,9 +77399,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004048/rk00000004.xml Bath gas: N2 """, - history = [ - ("Wed Jul 25 12:42:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:7"""), - ], ) entry( @@ -81050,9 +77485,6 @@ PrIMe Reaction: r00004048 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004048/rk00000005.xml """, - history = [ - ("Wed Jul 25 12:44:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:14"""), - ], ) entry( @@ -81130,9 +77562,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004761/rk00000001.xml Bath gas: Ne """, - history = [ - ("Wed Jul 25 12:50:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988KER/SIN731:4"""), - ], ) entry( @@ -81219,9 +77648,6 @@ PrIMe Reaction: r00005442 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005442/rk00000001.xml """, - history = [ - ("Thu Jul 26 18:23:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:25"""), - ], ) entry( @@ -81295,9 +77721,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001906/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 19:38:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971ASA/FUJ1-12:3"""), - ], ) entry( @@ -81388,9 +77811,6 @@ Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3.The cavity ringdown spectroscopy and/or mass spectrometry have been used to monitor reactan and/or products. """, - history = [ - ("Thu Jul 12 19:49:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001PAR/GHE64-69:1"""), - ], ) entry( @@ -81476,9 +77896,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:49:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989ZHA/AHO1541-1549:3"""), - ], ) entry( @@ -81566,9 +77983,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:57:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981ALA/SEL1036:3"""), - ], ) entry( @@ -81656,9 +78070,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:57:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981ALA/SEL1036:4"""), - ], ) entry( @@ -81756,9 +78167,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003324/rk00000001.xml Uncertainty: 2.5 """, - history = [ - ("Thu Jul 12 20:04:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:46"""), - ], ) entry( @@ -81856,9 +78264,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003324/rk00000001.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 20:04:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:21"""), - ], ) entry( @@ -81952,9 +78357,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:06:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959KER/TRO921:3"""), - ], ) entry( @@ -82042,9 +78444,6 @@ The authors carried out a detailed analysis of products obtained from the addition of small amounts of toluene or ethylbenzene to N2 mixtures containing H2 and O2 at 773 K and 500 Torr total pressure. A detainled kinetic model with approximately 50 reactions was constructed to explain the results. Kinetics were obtained using this mechanism and the observed product formation rates. Typically, relative rates were derived and converted to absolute rates using data from the literature. """, - history = [ - ("Thu Jul 12 20:07:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ELL/SCO291-304:16"""), - ], ) entry( @@ -82124,9 +78523,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:10:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965MUL/WIL20-38:2"""), - ], ) entry( @@ -82204,9 +78600,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:10:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990KNI/KOC1375-1379:6"""), - ], ) entry( @@ -82299,9 +78692,6 @@ Rate constant used for the reference reaction HO2+ HO2-> H2O2+ O2was k/(cm3mol-1s-1= 1.87x1012exp(-775/T) """, - history = [ - ("Thu Jul 12 20:12:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001HAN/WAL2043-2052:1"""), - ], ) entry( @@ -82396,9 +78786,6 @@ Authors do not specifically indicate the temperature range over which they recommend this rate expression. The indicated range is approximate and was inferred by us from their discussion. """, - history = [ - ("Thu Jul 12 20:12:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001HAN/WAL2043-2052:2"""), - ], ) entry( @@ -82490,9 +78877,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:12:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1958JAM/STE289:2"""), - ], ) entry( @@ -82586,9 +78970,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:15:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SWA/WAD63:4"""), - ], ) entry( @@ -82681,9 +79062,6 @@ PrIMe Reaction: r00006329 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00006329/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:19:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:39"""), - ], ) entry( @@ -82776,9 +79154,6 @@ PrIMe Reaction: r00006330 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00006330/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:19:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:40"""), - ], ) entry( @@ -82872,9 +79247,6 @@ Excitation technique: Electron beam Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:20:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998DON/AND3121-3126:6"""), - ], ) entry( @@ -82977,9 +79349,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:21:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979SZI/MAR369:1"""), - ], ) entry( @@ -83065,9 +79434,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:24:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997BUR/DVI505-514:3"""), - ], ) entry( @@ -83150,9 +79516,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:24:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997BUR/DVI505-514:5"""), - ], ) entry( @@ -83229,9 +79592,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:25:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985MUL/LOU1135:1"""), - ], ) entry( @@ -83310,9 +79670,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:26:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968YEE/THY211:1"""), - ], ) entry( @@ -83392,9 +79749,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:26:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966QUE/THY3154:1"""), - ], ) entry( @@ -83481,9 +79835,6 @@ Analytical technique: Other (direct) Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:38:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969KER/SMI1400:2"""), - ], ) entry( @@ -83577,9 +79928,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 09:44:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959KER/TRO572:2"""), - ], ) entry( @@ -83674,9 +80022,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 09:45:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979FOR/BER219:1"""), - ], ) entry( @@ -83770,9 +80115,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 09:46:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959KER/TRO572:3"""), - ], ) entry( @@ -83868,9 +80210,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 09:47:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979FOR/BER219:2"""), - ], ) entry( @@ -83963,9 +80302,6 @@ PrIMe Reaction: r00006332 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00006332/rk00000001.xml """, - history = [ - ("Fri Jul 27 09:56:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:41"""), - ], ) entry( @@ -84058,9 +80394,6 @@ PrIMe Reaction: r00006333 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00006333/rk00000001.xml """, - history = [ - ("Fri Jul 27 09:58:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:42"""), - ], ) entry( @@ -84158,9 +80491,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 10:04:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:22"""), - ], ) entry( @@ -84258,9 +80588,6 @@ Bath gas: N2 Note: Invalid Ea value uncertainty (948.0) found and ignored """, - history = [ - ("Fri Jul 27 10:05:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981BAL/WAL2157:6"""), - ], ) entry( @@ -84356,9 +80683,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007083/rk00000003.xml Bath gas: N2 """, - history = [ - ("Fri Jul 27 10:06:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981BAL/WAL2157:7"""), - ], ) entry( @@ -84451,9 +80775,6 @@ PrIMe Reaction: r00007083 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007083/rk00000004.xml """, - history = [ - ("Fri Jul 27 10:08:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985WAL573:16"""), - ], ) entry( @@ -84549,9 +80870,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007083/rk00000005.xml Bath gas: N2 """, - history = [ - ("Fri Jul 27 10:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:16"""), - ], ) entry( @@ -84644,9 +80962,6 @@ PrIMe Reaction: r00007083 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007083/rk00000006.xml """, - history = [ - ("Fri Jul 27 10:17:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:45"""), - ], ) entry( @@ -84744,9 +81059,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 10:18:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:23"""), - ], ) entry( @@ -84842,9 +81154,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007084/rk00000002.xml Bath gas: N2 """, - history = [ - ("Fri Jul 27 10:18:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:17"""), - ], ) entry( @@ -84937,9 +81246,6 @@ PrIMe Reaction: r00007084 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007084/rk00000003.xml """, - history = [ - ("Fri Jul 27 10:19:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:46"""), - ], ) entry( @@ -85037,9 +81343,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 10:34:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COL/RIC5:1"""), - ], ) entry( @@ -85131,9 +81434,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007758/rk00000001.xml Bath gas: (Z)-2-C4H8 """, - history = [ - ("Fri Jul 27 10:46:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980RIC/BOI921:4"""), - ], ) entry( @@ -85219,9 +81519,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:34:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965MUL/WIL20-38:1"""), - ], ) entry( @@ -85316,9 +81613,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:37:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981ALA/SEL1036:2"""), - ], ) entry( @@ -85405,9 +81699,6 @@ Excitation technique: Direct photolysis Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 19:57:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962DUN/TRO4672:2"""), - ], ) entry( @@ -85510,9 +81801,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:02:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SWA/WAD63:1"""), - ], ) entry( @@ -85616,9 +81904,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:02:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982PAR/SON6445:1"""), - ], ) entry( @@ -85720,9 +82005,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003306/rk00000001.xml Bath gas: tert-C4H9OCl """, - history = [ - ("Thu Jul 12 20:02:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BRO/NEC2029:3"""), - ], ) entry( @@ -85811,9 +82093,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:07:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967MUL/TUC1155-1171:1"""), - ], ) entry( @@ -85897,9 +82176,6 @@ Excitation technique: Direct photolysis Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 20:07:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977PER/ATK1607:6"""), - ], ) entry( @@ -86002,9 +82278,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:07:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SWA/WAD63:2"""), - ], ) entry( @@ -86106,9 +82379,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004599/rk00000001.xml Bath gas: tert-C4H9OCl """, - history = [ - ("Thu Jul 12 20:07:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BRO/NEC2029:4"""), - ], ) entry( @@ -86210,9 +82480,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004600/rk00000001.xml Bath gas: tert-C4H9OCl """, - history = [ - ("Thu Jul 12 20:07:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970BRO/NEC2029:6"""), - ], ) entry( @@ -86308,9 +82575,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:11:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962THY1394:1"""), - ], ) entry( @@ -86414,9 +82678,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:13:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:17"""), - ], ) entry( @@ -86514,9 +82775,6 @@ u""" PrIMe Reaction: r00005579 """, - history = [ - ("Thu Jul 12 20:13:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:28"""), - ], ) entry( @@ -86617,9 +82875,6 @@ PrIMe Reaction: r00005579 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:13:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:12"""), - ], ) entry( @@ -86719,9 +82974,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:18:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SWA/WAD63:5"""), - ], ) entry( @@ -86821,9 +83073,6 @@ Excitation technique: Electron beam Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 20:21:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998DON/AND3121-3126:7"""), - ], ) entry( @@ -86901,9 +83150,6 @@ u""" PrIMe Reaction: r00006974 """, - history = [ - ("Thu Jul 12 20:21:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007PAR/TOK6881-6889:5"""), - ], ) entry( @@ -86984,9 +83230,6 @@ Used quantum calculations to compute many, many possible pathways for reactions of Phenyl + Allene, Phenyl + Cyclopropene, and Benzyl + Acetylene. Used B3LYP/6-311+G(d,p) for geometries/frequencies/PES and CCSD(T) or QCISD(T)/6-311G(d,p) for critical energies. RRKM/Master equation methods to calculate rate expressions. Too complicated to abstract all reaction pathways. Article refers reader to companion article by Vereecken et al, JACS 124, 2781 (2002) for more details. Rate expressions for a number of the major reaction pathways are abstracted here from the paper and supplementary material. For more details, see article and companion article. """, - history = [ - ("Thu Jul 12 20:21:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003VER/PEE2807-2817:11"""), - ], ) entry( @@ -87089,9 +83332,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:24:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992KOR/SER2445-2450:1"""), - ], ) entry( @@ -87200,9 +83440,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:25:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990SWA748:5"""), - ], ) entry( @@ -87300,9 +83537,6 @@ u""" PrIMe Reaction: r00008065 """, - history = [ - ("Thu Jul 12 20:25:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ATK2233-2307:19"""), - ], ) entry( @@ -87401,9 +83635,6 @@ PrIMe Reaction: r00008065 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 20:25:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986BAU/BOW465:25"""), - ], ) entry( @@ -87502,9 +83733,6 @@ PrIMe Reaction: r00008065 Uncertainty: 1.2 """, - history = [ - ("Thu Jul 12 20:25:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK69:100"""), - ], ) entry( @@ -87602,9 +83830,6 @@ u""" PrIMe Reaction: r00008065 """, - history = [ - ("Thu Jul 12 20:25:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985WAL573:17"""), - ], ) entry( @@ -87703,9 +83928,6 @@ PrIMe Reaction: r00008065 Uncertainty: 2.51 """, - history = [ - ("Thu Jul 12 20:25:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:15"""), - ], ) entry( @@ -87809,9 +84031,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:25:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:25"""), - ], ) entry( @@ -87909,9 +84128,6 @@ u""" PrIMe Reaction: r00008065 """, - history = [ - ("Thu Jul 12 20:25:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:50"""), - ], ) entry( @@ -88012,9 +84228,6 @@ PrIMe Reaction: r00008065 Bath gas: N2 """, - history = [ - ("Thu Jul 12 20:25:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:20"""), - ], ) entry( @@ -88112,9 +84325,6 @@ u""" PrIMe Reaction: r00008065 """, - history = [ - ("Thu Jul 12 20:25:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982COH1339:16"""), - ], ) entry( @@ -88195,9 +84405,6 @@ Used quantum calculations to compute many, many possible pathways for reactions of Phenyl + Allene, Phenyl + Cyclopropene, and Benzyl + Acetylene. Used B3LYP/6-311+G(d,p) for geometries/frequencies/PES and CCSD(T) or QCISD(T)/6-311G(d,p) for critical energies. RRKM/Master equation methods to calculate rate expressions. Too complicated to abstract all reaction pathways. Article refers reader to companion article by Vereecken et al, JACS 124, 2781 (2002) for more details. Rate expressions for a number of the major reaction pathways are abstracted here from the paper and supplementary material. For more details, see article and companion article. """, - history = [ - ("Thu Jul 12 20:46:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003VER/PEE2807-2817:7"""), - ], ) entry( @@ -88278,9 +84485,6 @@ PrIMe Reaction: r00011903 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011903/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:53:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992LIG/COX1805-1961:22"""), - ], ) entry( @@ -88364,9 +84568,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:53:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997CRA/SZE5337-5343:2"""), - ], ) entry( @@ -88451,9 +84652,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:53:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ROW/LES4889-4894:4"""), - ], ) entry( @@ -88543,9 +84741,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Fourier transform (FTIR) """, - history = [ - ("Thu Jul 12 20:54:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ROW/LES7043-7048:3"""), - ], ) entry( @@ -88649,9 +84844,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 18:26:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:16"""), - ], ) entry( @@ -88753,9 +84945,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005578/rk00000002.xml Bath gas: N2 """, - history = [ - ("Thu Jul 26 18:27:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:11"""), - ], ) entry( @@ -88854,9 +85043,6 @@ PrIMe Reaction: r00005578 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005578/rk00000003.xml """, - history = [ - ("Thu Jul 26 18:28:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:27"""), - ], ) entry( @@ -88960,9 +85146,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 18:29:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:18"""), - ], ) entry( @@ -89064,9 +85247,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005581/rk00000002.xml Bath gas: N2 """, - history = [ - ("Thu Jul 26 18:30:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:13"""), - ], ) entry( @@ -89165,9 +85345,6 @@ PrIMe Reaction: r00005581 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005581/rk00000003.xml """, - history = [ - ("Thu Jul 26 18:30:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:29"""), - ], ) entry( @@ -89271,9 +85448,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 18:31:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970GRE1070:19"""), - ], ) entry( @@ -89375,9 +85549,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005582/rk00000002.xml Bath gas: N2 """, - history = [ - ("Thu Jul 26 18:33:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:14"""), - ], ) entry( @@ -89476,9 +85647,6 @@ PrIMe Reaction: r00005582 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005582/rk00000003.xml """, - history = [ - ("Thu Jul 26 18:33:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:30"""), - ], ) entry( @@ -89580,9 +85748,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 18:50:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985BAL/HIS743:4"""), - ], ) entry( @@ -89684,9 +85849,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007395/rk00000001.xml Bath gas: N2 """, - history = [ - ("Fri Jul 27 10:23:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:18"""), - ], ) entry( @@ -89785,9 +85947,6 @@ PrIMe Reaction: r00007395 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007395/rk00000002.xml """, - history = [ - ("Fri Jul 27 10:24:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:48"""), - ], ) entry( @@ -89889,9 +86048,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007396/rk00000001.xml Bath gas: N2 """, - history = [ - ("Fri Jul 27 10:28:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ATK555:19"""), - ], ) entry( @@ -89990,9 +86146,6 @@ PrIMe Reaction: r00007396 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007396/rk00000002.xml """, - history = [ - ("Fri Jul 27 10:29:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:49"""), - ], ) entry( @@ -90092,9 +86245,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 10:38:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SWA/WAD63:9"""), - ], ) entry( @@ -90194,9 +86344,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 27 10:45:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SWA/WAD63:10"""), - ], ) entry( @@ -90277,9 +86424,6 @@ Used quantum calculations to compute many, many possible pathways for reactions of Phenyl + Allene, Phenyl + Cyclopropene, and Benzyl + Acetylene. Used B3LYP/6-311+G(d,p) for geometries/frequencies/PES and CCSD(T) or QCISD(T)/6-311G(d,p) for critical energies. RRKM/Master equation methods to calculate rate expressions. Too complicated to abstract all reaction pathways. Article refers reader to companion article by Vereecken et al, JACS 124, 2781 (2002) for more details. Rate expressions for a number of the major reaction pathways are abstracted here from the paper and supplementary material. For more details, see article and companion article. """, - history = [ - ("Fri Jul 27 11:01:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003VER/PEE2807-2817:6"""), - ], ) entry( @@ -90365,9 +86509,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Fri Jul 27 11:40:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996BOY/LES6594-6603:4"""), - ], ) entry( @@ -90473,9 +86614,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 19:35:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978FOU/MAR132:3"""), - ], ) entry( @@ -90574,9 +86712,6 @@ Quantum calculations found abstraction barrier of about 3.9 kcal/mol, C addition channel with barrier of about 9.4 kcal/mol, and O addition channel with barrier of about 12.4 kcal/mol. Thus, abstraction dominates. C addition channel can lead to beta scission of CH3 and formation of methyl phenyl ketone with calculated barrier of about 8.1 kcal/mol """, - history = [ - ("Thu Jul 12 19:37:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003CHO/PAR7755-7761:1"""), - ], ) entry( @@ -90672,9 +86807,6 @@ Used transition states from quantum calculations to get functional form of rate expression in order to provide expression over a range of temperatures (298-1200 K). Adjusted calculated barrier of 3.9 kcal/mol to 3.3 kcal/mol to get rate expression to agree with experimental rate constants. """, - history = [ - ("Thu Jul 12 19:37:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003CHO/PAR7755-7761:3"""), - ], ) entry( @@ -90775,9 +86907,6 @@ The rate constant is higher than the only measurement by 1962DUN/TRO4672. However, the previous rate constant is obtained from the assumed C6H5 recombination rate, and the study was carried out at unspecified wavelengths. """, - history = [ - ("Thu Jul 12 20:00:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999PAR/GHE645-653:1"""), - ], ) entry( @@ -90863,9 +86992,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004365/rk00000001.xml Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 20:07:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:39"""), - ], ) entry( @@ -90970,9 +87096,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:11:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960KER/TRO1602:2"""), - ], ) entry( @@ -91077,9 +87200,6 @@ PrIMe Reaction: r00005609 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005609/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:13:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:32"""), - ], ) entry( @@ -91189,9 +87309,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:22:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SWA/WAD63:6"""), - ], ) entry( @@ -91297,9 +87414,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:23:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SWA/WAD63:7"""), - ], ) entry( @@ -91404,9 +87518,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:25:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960MET/TRO5072-5077:2"""), - ], ) entry( @@ -91509,9 +87620,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:27:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BIR/TRO4218:2"""), - ], ) entry( @@ -91598,9 +87706,6 @@ PrIMe Reaction: r00010498 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010498/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:40:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992LIG/COX1805-1961:11"""), - ], ) entry( @@ -91691,9 +87796,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:40:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992ROW/LES4889-4894:3"""), - ], ) entry( @@ -91805,9 +87907,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:11:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972CAF11:1"""), - ], ) entry( @@ -91917,9 +88016,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:11:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967MOR/THY2470-2475:2"""), - ], ) entry( @@ -92029,9 +88125,6 @@ Analytical technique: Other (direct) Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 20:11:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1954PRI/PRI1425:4"""), - ], ) entry( @@ -92143,9 +88236,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:12:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991SWA2157-2159:3"""), - ], ) entry( @@ -92257,9 +88347,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:12:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SWA/WAD63:3"""), - ], ) entry( @@ -92360,9 +88447,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:20:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995YU/LIN8599-8603:3"""), - ], ) entry( @@ -92455,9 +88539,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:24:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997BUR/DVI505-514:4"""), - ], ) entry( @@ -92569,9 +88650,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 20:24:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984SWA/WAD63:8"""), - ], ) entry( @@ -92657,9 +88735,6 @@ Excitation technique: Direct photolysis Analytical technique: Fourier transform (FTIR) """, - history = [ - ("Thu Jul 12 20:51:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994NOZ/LES2864-2873:11"""), - ], ) entry( @@ -92770,9 +88845,6 @@ PrIMe Reaction: r00006129 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00006129/rk00000001.xml """, - history = [ - ("Fri Jul 27 09:49:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:34"""), - ], ) entry( @@ -92883,9 +88955,6 @@ PrIMe Reaction: r00006130 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00006130/rk00000001.xml """, - history = [ - ("Fri Jul 27 09:50:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:35"""), - ], ) entry( @@ -92996,9 +89065,6 @@ PrIMe Reaction: r00006131 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00006131/rk00000001.xml """, - history = [ - ("Fri Jul 27 09:53:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:36"""), - ], ) entry( @@ -93109,9 +89175,6 @@ PrIMe Reaction: r00006132 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00006132/rk00000001.xml """, - history = [ - ("Fri Jul 27 09:55:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991COH397-417:37"""), - ], ) entry( @@ -93202,9 +89265,6 @@ PrIMe Reaction: r00005225 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005225/rk00000001.xml """, - history = [ - ("Thu Jul 12 20:10:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOV/BRE547-560:3"""), - ], ) entry( @@ -93311,9 +89371,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 20:12:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995YU/LIN8599-8603:2"""), - ], ) entry( @@ -93436,8 +89493,5 @@ Time resolution: In real time Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 20:24:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999PAR/GHE645-653:3"""), - ], ) diff --git a/input/kinetics/families/H_Abstraction/depository.py b/input/kinetics/families/H_Abstraction/depository.py index a15a71fab8..f7dc4a5876 100644 --- a/input/kinetics/families/H_Abstraction/depository.py +++ b/input/kinetics/families/H_Abstraction/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index 99e0d5264f..0eaf47515f 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -21,16 +21,11 @@ label = "X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", group = "OR{X_H, Xrad_H, Xbirad_H, Xtrirad_H}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38,16 +33,11 @@ label = "Y_rad_birad_trirad_quadrad", group = "OR{Y_2centeradjbirad, Y_1centerbirad, Y_rad, Y_1centertrirad, Y_1centerquadrad}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59,16 +49,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80,16 +65,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97,21 +77,16 @@ label = "Ct_H", group = """ -1 *1 Ct 0 {2,T} {3,S} -2 {C,N} 0 {1,T} -3 *2 H 0 {1,S} +1 *1 Ct 0 {2,S} {3,T} +2 *2 H 0 {1,S} +3 {C,N} 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -124,16 +99,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -146,16 +116,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -168,16 +133,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -190,16 +150,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -212,16 +167,11 @@ 3 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -235,16 +185,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -261,16 +206,11 @@ 7 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -287,16 +227,11 @@ 7 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -313,16 +248,11 @@ 7 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -335,16 +265,11 @@ 3 {Cd,Ct,Cb,CO,CS,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -357,16 +282,11 @@ 3 O 1 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -379,16 +299,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -401,16 +316,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -423,16 +333,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -445,16 +350,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -467,16 +367,11 @@ 3 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -489,127 +384,98 @@ 3 {Cd,Ct,Cb,CO,CS} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 23, - label = "S/H/Cd", + label = "S/H/Ct", group = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} +3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 24, - label = "S/H/CS", + label = "S/H/Cb", group = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} {4,D} -4 S 0 {3,D} +3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 25, - label = "S/H/Ct", + label = "S/H/CO", group = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} +3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 26, - label = "S/H/Cb", + label = "S/H/Cd", group = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cb 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 27, - label = "S/H/CO", + label = "S/H/CS", group = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 CO 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -623,16 +489,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -646,16 +507,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -669,16 +525,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -692,16 +543,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -715,16 +561,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -738,16 +579,11 @@ 4 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -761,132 +597,103 @@ 4 {Cd,Ct,Cb,CO,CS} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 35, - label = "Cd/H/Cd", + label = "Cd/H/Ct", group = """ 1 *1 C 0 {2,D} {3,S} {4,S} 2 C 0 {1,D} 3 *2 H 0 {1,S} -4 Cd 0 {1,S} +4 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 36, - label = "Cd/H/CS", + label = "Cd/H/Cb", group = """ 1 *1 C 0 {2,D} {3,S} {4,S} 2 C 0 {1,D} 3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +4 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 37, - label = "Cd/H/Ct", + label = "Cd/H/CO", group = """ 1 *1 C 0 {2,D} {3,S} {4,S} 2 C 0 {1,D} 3 *2 H 0 {1,S} -4 Ct 0 {1,S} +4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 38, - label = "Cd/H/Cb", + label = "Cd/H/Cd", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cb 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 39, - label = "Cd/H/CO", + label = "Cd/H/CS", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 CO 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -900,16 +707,11 @@ 4 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -923,16 +725,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -946,16 +743,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -969,16 +761,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -992,75 +779,71 @@ 4 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 45, - label = "InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3", + label = "CO/H/Cs", group = """ -1 *1 C 0 {2,D} {3,S} {6,S} -2 O 0 {1,D} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 *2 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 46, - label = "CO/H/OneDe", + label = "CO/H/Cs\Cs|Cs", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 47, + label = "CO/H/OneDe", + group = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 48, label = "CS_H", group = """ @@ -1070,20 +853,15 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 48, + index = 49, label = "CS_pri", group = """ @@ -1093,20 +871,15 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 49, + index = 50, label = "CS_sec", group = """ @@ -1116,20 +889,15 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 50, + index = 51, label = "CS/H/NonDeC", group = """ @@ -1139,20 +907,15 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 51, + index = 52, label = "CS/H/NonDeO", group = """ @@ -1162,20 +925,15 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 52, + index = 53, label = "CS/H/NonDeS", group = """ @@ -1185,159 +943,125 @@ 4 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 53, + index = 54, label = "CS/H/OneDe", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 *2 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 54, - label = "CS/H/Cd", + index = 55, + label = "CS/H/Ct", group = """ 1 *1 C 0 {2,D} {3,S} {4,S} 2 S 0 {1,D} 3 *2 H 0 {1,S} -4 Cd 0 {1,S} +4 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 55, - label = "CS/H/CS", + index = 56, + label = "CS/H/Cb", group = """ 1 *1 C 0 {2,D} {3,S} {4,S} 2 S 0 {1,D} 3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +4 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 56, - label = "CS/H/Ct", + index = 57, + label = "CS/H/CO", group = """ 1 *1 C 0 {2,D} {3,S} {4,S} 2 S 0 {1,D} 3 *2 H 0 {1,S} -4 Ct 0 {1,S} +4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 57, - label = "CS/H/Cb", + index = 58, + label = "CS/H/Cd", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 *2 H 0 {1,S} -4 Cb 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 58, - label = "CS/H/CO", + index = 59, + label = "CS/H/CS", group = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 *2 H 0 {1,S} -4 CO 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 59, + index = 60, label = "Cs_H", group = """ @@ -1348,20 +1072,15 @@ 5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 60, + index = 61, label = "C_methane", group = """ @@ -1372,20 +1091,15 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 61, + index = 62, label = "C_pri", group = """ @@ -1396,20 +1110,15 @@ 5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 62, + index = 63, label = "C/H3/Cs", group = """ @@ -1420,21 +1129,16 @@ 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 63, - label = "InChI=1/C2H6/c1-2/h1-2H3", + index = 64, + label = "C/H3/Cs\H3", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -1447,4304 +1151,4046 @@ 8 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 64, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/gamma", - group = -""" -1 *1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -""", - kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 65, - label = "C/H3/Cd", + label = "C/H3/Cs\1NonDe", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 {Cs,O,S} 0 {2,S} +7 H 0 {2,S} +8 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 66, - label = "C/H3/CS", + label = "C/H3/Cs\H2\Cs", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 S 0 {5,D} +5 H 0 {1,S} +6 Cs 0 {2,S} +7 H 0 {2,S} +8 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 67, - label = "InChI=1/C3H6/c1-3-2/h3H,1H2,2H3", + label = "C/H3/Cs\H2\Cs|O", group = """ -1 *1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 *2 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} {9,S} +7 H 0 {2,S} +8 H 0 {2,S} +9 O 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 68, - label = "InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3", + label = "C/H3/Cs\H2\O", group = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 O 0 {2,S} +7 H 0 {2,S} +8 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 69, - label = "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+", + label = "C/H3/Cs\2NonDe", group = """ -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 {Cs,O,S} 0 {2,S} +7 {Cs,O,S} 0 {2,S} +8 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 70, - label = "C/H3/Ct", + label = "C/H3/Cs\H\Cs\O", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 Ct 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} +7 O 0 {2,S} +8 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 71, - label = "C/H3/Cb", + label = "C/H3/Cs\H\Cs\Cs|O", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 Cb 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} {9,S} +7 Cs 0 {2,S} +8 H 0 {2,S} +9 O 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 72, - label = "C/H3/CO", + label = "C/H3/O", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 CO 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 73, - label = "C/H3/O", + label = "C/H3/S", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 O 0 {1,S} +5 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 74, - label = "C/H3/S", + label = "C/H3/OneDe", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 75, - label = "C_sec", + label = "C/H3/Ct", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 76, - label = "C/H2/NonDeC", + label = "C/H3/Cb", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 77, - label = "InChI=1/C3H8/c1-3-2/h3H2,1-2H3", + label = "C/H3/CO", group = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 *1 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 78, - label = "C/H2/NonDeO", + label = "C/H3/Cd", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 79, - label = "C/H2/CsO", + label = "C/H3/Cd\H_Cd\H2", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 80, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha", + label = "C/H3/Cd\H_Cd\H\Cs", group = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *1 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 *2 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 Cs 0 {6,S} +9 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 81, - label = "C/H2/O2", + label = "C/H3/Cd\Cs_Cd\H2", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 O 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 Cs 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 82, - label = "C/H2/NonDeS", + label = "C/H3/CS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 83, - label = "C/H2/CsS", + label = "C_sec", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 R!H 0 {1,S} +5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 84, - label = "C/H2/OneDe", + label = "C/H2/NonDeC", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 85, - label = "C/H2/OneDeC", + label = "C/H2/Cs/Cs\O", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 O 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 86, - label = "C/H2/CdCs", + label = "C/H2/Cs/Cs\Cs|O", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 O 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 87, - label = "C/H2/CSCs", + label = "C/H2/NonDeC_5ring", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cs 0 {1,S} -6 S 0 {4,D} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 88, - label = "C/H2/CtCs", + label = "C/H2/NonDeC_5ring_fused6_1", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 89, - label = "C/H2/CbCs", + label = "C/H2/NonDeC_5ring_fused6_2", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 90, - label = "C/H2/COCs", + label = "C/H2/NonDeC_5ring_alpha6ring", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 91, - label = "InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3/beta", + label = "C/H2/NonDeC_5ring_beta6ring", group = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *1 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 *2 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 92, - label = "InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3", + label = "C/H2/Cs\H3/Cs\H3", group = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *1 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {11,S} {12,S} +1 C 0 {2,S} {4,S} {5,S} {6,S} +2 *1 C 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 {2,S} {9,S} {10,S} {11,S} +4 H 0 {1,S} 5 H 0 {1,S} 6 H 0 {1,S} -7 H 0 {1,S} -8 *2 H 0 {2,S} -9 H 0 {2,S} +7 *2 H 0 {2,S} +8 H 0 {2,S} +9 H 0 {3,S} 10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +11 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 93, - label = "C/H2/OneDeO", + label = "C/H2/NonDeO", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 O 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 94, - label = "C/H2/OneDeS", + label = "C/H2/CsO", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 95, - label = "C/H2/CdS", + label = "C/H2/Cs\Cs2/O", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 *1 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 *2 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 96, - label = "C/H2/CtS", + label = "C/H2/O2", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 97, - label = "C/H2/TwoDe", + label = "C/H2/NonDeS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 {Cd,Ct,CO,Cb,CS} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 98, - label = "C/H2/CdCd", + label = "C/H2/CsS", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 99, - label = "C/H2/CdCS", + label = "C/H2/OneDe", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 S 0 {5,D} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 100, - label = "C/H2/CSCS", + label = "C/H2/OneDeC", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 S 0 {4,D} -7 S 0 {5,D} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 101, - label = "C/H2/CdCt", + label = "C/H2/CtCs", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} -5 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 102, - label = "C/H2/CtCS", + label = "C/H2/CbCs", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Ct 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 S 0 {5,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 103, - label = "C/H2/CdCb", + label = "C/H2/COCs", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cb 0 {1,S} +4 CO 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 104, - label = "C/H2/CbCS", + label = "C/H2/CO\H/Cs\H3", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 S 0 {5,D} +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *1 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,D} {10,S} +4 O 0 {3,D} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 *2 H 0 {2,S} +9 H 0 {2,S} +10 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 105, - label = "C/H2/CdCO", + label = "C/H2/CdCs", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} -5 CO 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 106, - label = "C/H2/COCS", + label = "C/H2/Cd\H_Cd\H2/Cs\H3", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 S 0 {5,D} +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *1 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,D} {10,S} +4 C 0 {3,D} {11,S} {12,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 *2 H 0 {2,S} +9 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {4,S} +12 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 107, - label = "C/H2/CtCt", + label = "C/H2/CSCs", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 108, - label = "C/H2/CtCb", + label = "C/H2/OneDeO", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Cb 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 109, - label = "C/H2/CtCO", + label = "C/H2/OneDeS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 CO 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 110, - label = "C/H2/CbCb", + label = "C/H2/CbS", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 Cb 0 {1,S} -5 Cb 0 {1,S} +5 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 111, - label = "C/H2/CbCO", + label = "C/H2/CtS", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cb 0 {1,S} -5 CO 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 112, - label = "C/H2/COCO", + label = "C/H2/CdS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} -5 CO 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 113, - label = "C/H2/Cb", + label = "C/H2/CSS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} -5 Cb 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 114, - label = "C_ter", + label = "C/H2/TwoDe", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 {Cd,Ct,CO,Cb} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 115, - label = "C/H/NonDeC", + label = "C/H2/CtCt", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 116, - label = "C/H/Cs3", + label = "C/H2/CtCb", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 117, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta", + label = "C/H2/CtCO", group = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 *2 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 118, - label = "C/H/NDMustO", + label = "C/H2/CbCb", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 119, - label = "C/H/Cs2O", + label = "C/H2/CbCO", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 O 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 120, - label = "C/H/CsO2", + label = "C/H2/COCO", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} +5 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 121, - label = "C/H/O3", + label = "C/H2/CdCt", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,S} -5 O 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Ct 0 {1,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 122, - label = "C/H/NDMustS", + label = "C/H2/CtCS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 {Cs,S} 0 {1,S} -5 {Cs,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 123, - label = "C/H/Cs2S", + label = "C/H2/CdCb", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cb 0 {1,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 124, - label = "C/H/CsS2", + label = "C/H2/CbCS", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 S 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 125, - label = "C/H/S3", + label = "C/H2/CdCO", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 S 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 CO 0 {1,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 126, - label = "C/H/NDMustOS", + label = "C/H2/COCS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 O 0 {1,S} -4 S 0 {1,S} -5 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 127, - label = "C/H/CsOS", + label = "C/H2/CdCd", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 O 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 128, - label = "C/H/OneDe", + label = "C/H2/CdCS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 S 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 129, - label = "C/H/Cs2", + label = "C/H2/CSCS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 S 0 {4,D} +7 S 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 130, - label = "C/H/Cs2Cd", + label = "C/H2/Cb", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} +5 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 131, - label = "C/H/Cs2CS", + label = "C_ter", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 S 0 {3,D} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} +5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 132, - label = "C/H/Cs2Ct", + label = "C/H/NonDeC", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 133, - label = "C/H/Cs2Cb", + label = "C/H/Cs3", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 134, - label = "C/H/Cs2CO", + label = "C/H/Cs3_5ring", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 CO 0 {1,S} -4 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} 5 Cs 0 {1,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 135, - label = "InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3", + label = "C/H/Cs3_5ring_fused6", group = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 C 0 {2,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 *2 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 136, - label = "C/H/CsO", + label = "C/H/Cs3_5ring_adj5", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 O 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 137, - label = "C/H/CsS", + label = "C/H/Cs2/Cs\O", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 *2 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 138, - label = "C/H/CdCsS", + label = "C/H/NDMustO", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 139, - label = "C/H/CtCsS", + label = "C/H/Cs2O", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +3 O 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 140, - label = "C/H/OO", + label = "C/H/CsO2", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 O 0 {1,S} -5 O 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 141, - label = "C/H/OS", + label = "C/H/O3", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 O 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} +5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 142, - label = "C/H/SS", + label = "C/H/NDMustS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 S 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 {Cs,S} 0 {1,S} +5 {Cs,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 143, - label = "C/H/TwoDe", + label = "C/H/Cs2S", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 144, - label = "C/H/Cs", + label = "C/H/CsS2", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 145, - label = "C/H/CdCd", + label = "C/H/S3", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} +5 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 146, - label = "C/H/CdCS", + label = "C/H/NDMustOS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cs 0 {1,S} -6 S 0 {4,D} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 S 0 {1,S} +5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 147, - label = "C/H/CSCS", + label = "C/H/CsOS", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +3 O 0 {1,S} +4 S 0 {1,S} 5 Cs 0 {1,S} -6 S 0 {3,D} -7 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 148, - label = "C/H/CdCt", + label = "C/H/OneDe", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 149, - label = "C/H/CtCS", + label = "C/H/Cs2", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cs 0 {1,S} -6 S 0 {4,D} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 150, - label = "C/H/CdCb", + label = "C/H/Cs2Ct", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 151, - label = "C/H/CbCS", + label = "C/H/Cs2Cb", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 Cb 0 {1,S} -4 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 152, - label = "C/H/CdCO", + label = "C/H/Cs2CO", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 CO 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 153, - label = "C/H/COCS", + label = "C/H/Cs2Cd", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 S 0 {4,D} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 154, - label = "C/H/CtCt", + label = "C/H/Cs2CS", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} +6 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 155, - label = "C/H/CtCb", + label = "C/H/CsO", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 156, - label = "C/H/CtCO", + label = "C/H/CsS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 CO 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 157, - label = "C/H/CbCb", + label = "C/H/CbCsS", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 Cb 0 {1,S} -4 Cb 0 {1,S} +4 S 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 158, - label = "C/H/CbCO", + label = "C/H/CtCsS", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cb 0 {1,S} -4 CO 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} 5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 159, - label = "C/H/COCO", + label = "C/H/CdCsS", group = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} 5 Cs 0 {1,S} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 160, - label = "C/H/TDMustO", + label = "C/H/CSCsS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 O 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 161, - label = "C/H/TDMustS", + label = "C/H/OO", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} +5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 162, - label = "C/H/ThreeDe", + label = "C/H/OS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} +5 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 163, - label = "C/H/Cb", + label = "C/H/SS", group = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 Cb 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 S 0 {1,S} +5 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 164, - label = "Xrad_H", + label = "C/H/TwoDe", group = """ -1 *1 R 1 {2,S} -2 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 165, - label = "Srad_H", + label = "C/H/Cs", group = """ -1 *1 S 1 {2,S} -2 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 166, - label = "Y_1centerbirad", + label = "C/H/CtCt", group = """ -1 *3 R!H 2 -""", - kinetics = None, - reference = None, - referenceType = "", +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + kinetics = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 167, - label = "O_atom_triplet", + label = "C/H/CtCb", group = """ -1 *3 O 2T +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 168, - label = "CH2_triplet", + label = "C/H/CtCO", group = """ -1 *3 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 CO 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 169, - label = "Y_rad", + label = "C/H/CbCb", group = """ -1 *3 R 1 +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 170, - label = "H_rad", + label = "C/H/CbCO", group = """ -1 *3 H 1 +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 CO 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 171, - label = "Y_2centeradjbirad", + label = "C/H/COCO", group = """ -1 *3 {Ct,Os,Ss} 1 {2,{S,T}} -2 {Ct,Os,Ss} 1 {1,{S,T}} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 172, - label = "O2b", + label = "C/H/CdCt", group = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 173, - label = "C2b", + label = "C/H/CtCS", group = """ -1 *3 C 1 {2,T} -2 C 1 {1,T} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 174, - label = "Ct_rad", + label = "C/H/CdCb", group = """ -1 *3 C 1 {2,T} -2 {C,N} 0 {1,T} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 175, - label = "O_rad", + label = "C/H/CbCS", group = """ -1 *3 O 1 {2,S} -2 R 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 176, - label = "O_pri_rad", + label = "C/H/CdCO", group = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 CO 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 177, - label = "O_sec_rad", + label = "C/H/COCS", group = """ -1 *3 O 1 {2,S} -2 R!H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 CO 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 178, - label = "O_rad/NonDeC", + label = "C/H/CdCd", group = """ -1 *3 O 1 {2,S} -2 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 179, - label = "InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3", + label = "C/H/CdCS", group = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 *3 O 1 {3,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 180, - label = "O_rad/NonDeO", + label = "C/H/CSCS", group = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 S 0 {3,D} +7 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 181, - label = "OOCH3", + label = "C/H/TDMustO", group = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 182, - label = "O_rad/OneDe", + label = "C/H/TDMustS", group = """ -1 *3 O 1 {2,S} -2 {Cd,Ct,Cb,CO,CS,N3d,N5d} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 183, - label = "InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3", + label = "C/H/ThreeDe", group = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} {5,S} -5 *3 O 1 {4,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 184, - label = "InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/o", + label = "C/H/Cb", group = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 *3 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 185, - label = "S_rad", + label = "Xrad_H", group = """ -1 *3 S 1 {2,S} -2 R 0 {1,S} +1 *1 R 1 {2,S} +2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 186, - label = "S_pri_rad", + label = "Srad_H", group = """ -1 *3 S 1 {2,S} -2 H 0 {1,S} +1 *1 S 1 {2,S} +2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 187, - label = "S_sec_rad", + label = "Orad_H", group = """ -1 *3 S 1 {2,S} -2 R!H 0 {1,S} +1 *1 O 1 {2,S} +2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 188, - label = "S_rad/NonDeC", + label = "Y_1centerbirad", group = """ -1 *3 S 1 {2,S} -2 Cs 0 {1,S} +1 *3 {Cs,Cd,CO,CS,O,S,N} {2T,2S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 189, - label = "S_rad/NonDeS", + label = "O_atom_triplet", group = """ -1 *3 S 1 {2,S} -2 S 0 {1,S} +1 *3 O 2T """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 190, - label = "S_rad/OneDe", + label = "CH2_triplet", group = """ -1 *3 S 1 {2,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 2T {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 191, - label = "S_rad/Cd", + label = "Y_rad", group = """ -1 *3 S 1 {2,S} -2 Cd 0 {1,S} +1 *3 R 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 192, - label = "S_rad/CS", + label = "H_rad", group = """ -1 *3 S 1 {2,S} -2 Cd 0 {1,S} {3,D} -3 S 0 {2,D} +1 *3 H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 193, - label = "S_rad/Ct", + label = "Y_2centeradjbirad", group = """ -1 *3 S 1 {2,S} -2 Ct 0 {1,S} +1 *3 {Ct,Os,Ss} 1 {2,{S,T}} +2 {Ct,Os,Ss} 1 {1,{S,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 194, - label = "S_rad/Cb", + label = "O2b", group = """ -1 *3 S 1 {2,S} -2 Cb 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 195, - label = "S_rad/CO", + label = "C2b", group = """ -1 *3 S 1 {2,S} -2 CO 0 {1,S} +1 *3 C 1 {2,T} +2 C 1 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 196, - label = "Cd_rad", + label = "Ct_rad", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R 0 {1,S} +1 *3 C 1 {2,T} +2 {C,N} 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 197, - label = "Cd_pri_rad", + label = "O_rad", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 O 1 {2,S} +2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 198, - label = "InChI=1/C2H3/c1-2/h1H,2H2", + label = "O_pri_rad", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 199, - label = "InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3", + label = "O_sec_rad", group = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 *3 C 1 {3,D} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 *3 O 1 {2,S} +2 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 200, - label = "Cd_sec_rad", + label = "O_rad/NonDeC", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R!H 0 {1,S} +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 201, - label = "Cd_rad/NonDeC", + label = "O_rad/Cs\H2\Cs|H|Cs2", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 *3 O 1 {3,S} +5 C 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {5,S} +13 H 0 {5,S} +14 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 202, - label = "InChI=1/C3H5/c1-3-2/h1H2,2H3", + label = "O_rad/NonDeO", group = """ -1 C 0 {2,D} {4,S} {5,S} -2 *3 C 1 {1,D} {3,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 203, - label = "InChI=1/C4H7/c1-3-4-2/h3H,1-2H3", + label = "OOC", group = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 204, - label = "Cd_rad/NonDeO", + label = "O_rad/OneDe", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 O 0 {1,S} +1 *3 O 1 {2,S} +2 {Cd,Ct,Cb,CO,CS,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 205, - label = "Cd_rad/NonDeS", + label = "O_rad/Cd", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 O 1 {2,S} +2 Cd 0 {1,S} {3,D} +3 {Cd,Cdd} 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 206, - label = "Cd_rad/OneDe", + label = "O_rad/Cd\H_Cd\H2", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 O 1 {2,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} {5,S} {6,S} +4 H 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 207, - label = "Cd_rad/Cd", + label = "O_rad/Cd\H_Cd\H\Cs", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 O 1 {2,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} {5,S} {6,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 208, - label = "Cd_rad/CS", + label = "O_rad/Cd\H_Cd\Cs2", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} {4,D} -4 S 0 {3,D} +1 *3 O 1 {2,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} {5,S} {6,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 209, - label = "Cd_rad/Ct", + label = "O_rad/Cd\Cs_Cd\H2", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Ct 0 {1,S} +1 *3 O 1 {2,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} {5,S} {6,S} +4 Cs 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 210, - label = "Cd_rad/Cb", + label = "O_rad/Cd\Cs_Cd\H\Cs", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cb 0 {1,S} +1 *3 O 1 {2,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} {5,S} {6,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 211, - label = "Cd_rad/CO", + label = "O_rad/Cd\Cs_Cd\Cs2", group = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 CO 0 {1,S} +1 *3 O 1 {2,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} {5,S} {6,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 212, - label = "Cb_rad", + label = "S_rad", group = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 S 1 {2,S} +2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 213, - label = "CO_rad", + label = "S_pri_rad", group = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R 0 {1,S} +1 *3 S 1 {2,S} +2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 214, - label = "CO_pri_rad", + label = "S_sec_rad", group = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *3 S 1 {2,S} +2 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 215, - label = "CO_sec_rad", + label = "S_rad/NonDeC", group = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H 0 {1,S} +1 *3 S 1 {2,S} +2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 216, - label = "CO_rad/NonDe", + label = "S_rad/NonDeS", group = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 S 1 {2,S} +2 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 217, - label = "CO_rad/OneDe", + label = "S_rad/OneDe", group = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 S 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 218, - label = "CS_rad", + label = "S_rad/Ct", group = """ -1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 R 0 {1,S} +1 *3 S 1 {2,S} +2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 219, - label = "CS_pri_rad", + label = "S_rad/Cb", group = """ -1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 H 0 {1,S} +1 *3 S 1 {2,S} +2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 220, - label = "CS_sec_rad", + label = "S_rad/CO", group = """ -1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 R!H 0 {1,S} +1 *3 S 1 {2,S} +2 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 221, - label = "CS_rad/NonDe", + label = "S_rad/Cd", group = """ -1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 222, - label = "CS_rad/Cs", + label = "S_rad/CS", group = """ -1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 Cs 0 {1,S} +1 *3 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 S 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 223, - label = "CS_rad/O", + label = "Cd_rad", group = """ 1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 O 0 {1,S} +2 C 0 {1,D} +3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 224, - label = "CS_rad/S", + label = "Cd_pri_rad", group = """ 1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 S 0 {1,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 225, - label = "CS_rad/OneDe", + label = "Cd_Cd\H2_pri_rad", group = """ -1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 226, - label = "CS_rad/Cd", + label = "Cd_Cd\H\Cs_pri_rad", group = """ 1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 Cd 0 {1,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 227, - label = "CS_rad/CS", + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad", group = """ -1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 Cd 0 {1,S} {4,D} -4 S 0 {3,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} {6,S} +3 C 0 {2,S} {4,D} {7,S} +4 *3 C 1 {3,D} {8,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 228, - label = "CS_rad/Ct", + label = "Cd_Cd\Cs2_pri_rad", group = """ 1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 Ct 0 {1,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 229, - label = "CS_rad/Cb", + label = "Cd_sec_rad", group = """ -1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 Cb 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 230, - label = "CS_rad/CO", + label = "Cd_rad/NonDeC", group = """ 1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 CO 0 {1,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 231, - label = "Cs_rad", + label = "Cd_Cd\H2_rad/Cs", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 C 0 {2,D} {4,S} {5,S} +2 *3 C 1 {1,D} {3,S} +3 Cs 0 {2,S} +4 H 0 {1,S} +5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 232, - label = "C_methyl", + label = "Cd_Cd\H\Cs_rad/Cs", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 {1,S} {3,D} +3 C 0 {2,D} {4,S} {8,S} +4 Cs 0 {3,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 233, - label = "C_pri_rad", + label = "Cd_rad/NonDeO", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 234, - label = "C_rad/H2/Cs", + label = "Cd_rad/NonDeS", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 235, - label = "InChI=1/C2H5/c1-2/h1H2,2H3", + label = "Cd_rad/OneDe", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 236, - label = "InChI=1/C4H9O/c1-2-3-4-5/h5H,1-4H2", + label = "Cd_rad/Ct", group = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 237, - label = "InChI=1/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3", + label = "Cd_rad/Cb", group = """ -1 C 0 {3,S} {6,S} {7,S} {8,S} -2 *3 C 1 {4,S} {9,S} {10,S} -3 C 0 {1,S} {4,S} {11,S} {12,S} -4 C 0 {2,S} {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 238, - label = "InChI=1/C4H9O/c1-3-4(2)5/h4-5H,1,3H2,2H3", + label = "Cd_rad/CO", group = """ -1 *3 C 1 {3,S} {6,S} {7,S} -2 C 0 {4,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {4,S} {11,S} {12,S} -4 C 0 {2,S} {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 239, - label = "InChI=1/C4H9O/c1-4(2,3)5/h5H,1H2,2-3H3", + label = "Cd_rad/Cd", group = """ -1 *3 C 1 {4,S} {6,S} {7,S} -2 C 0 {4,S} {8,S} {9,S} {10,S} -3 C 0 {4,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 240, - label = "InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3", + label = "Cd_rad/CS", group = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 241, + label = "Cb_rad", + group = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 242, + label = "CO_rad", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 R 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 243, + label = "CO_pri_rad", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 244, + label = "CO_sec_rad", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 R!H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 245, + label = "CO_rad/NonDe", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 246, + label = "CO_rad/OneDe", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 247, + label = "CS_rad", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 R 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 248, + label = "CS_pri_rad", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 249, + label = "CS_sec_rad", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 R!H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 250, + label = "CS_rad/NonDe", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 251, + label = "CS_rad/Cs", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 252, + label = "CS_rad/O", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 O 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 253, + label = "CS_rad/S", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 254, + label = "CS_rad/OneDe", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 255, + label = "CS_rad/Ct", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 256, + label = "CS_rad/Cb", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cb 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 257, + label = "CS_rad/CO", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 CO 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 258, + label = "CS_rad/Cd", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 259, + label = "CS_rad/CS", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 260, + label = "Cs_rad", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 261, + label = "C_methyl", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 262, + label = "C_pri_rad", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 263, + label = "C_rad/H2/Cs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 264, + label = "C_rad/H2/Cs\H3", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 265, + label = "C_rad/H2/Cs\Cs2\O", + group = +""" +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 O 0 {2,S} +5 C 0 {2,S} +6 H 0 {1,S} +7 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 266, + label = "C_rad/H2/Cs\H\Cs\Cs|O", + group = +""" +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 267, + label = "C_rad/H2/Cs\H\Cs|Cs\O", + group = +""" +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {4,S} {8,S} +3 C 0 {2,S} {5,S} +4 O 0 {2,S} +5 C 0 {3,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 268, + label = "C_rad/H2/Cs\H2\Cs|Cs|O", + group = +""" +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 0 {3,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 269, + label = "C_rad/H2/Cs\H2\Cs|Cs#O", + group = +""" +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 270, + label = "C_rad/H2/Ct", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 271, + label = "C_rad/H2/Cb", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 272, + label = "C_rad/H2/CO", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 273, + label = "C_rad/H2/O", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 274, + label = "C_rad/H2/S", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 241, + index = 275, label = "C_rad/H2/Cd", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 242, - label = "InChI=1/C3H5/c1-3-2/h3H,1-2H2", + index = 276, + label = "C_rad/H2/Cd\H_Cd\H2", group = """ 1 *3 C 1 {2,S} {4,S} {5,S} @@ -5755,21 +5201,16 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 243, - label = "InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3", + index = 277, + label = "C_rad/H2/Cd\Cs_Cd\H2", group = """ 1 C 0 {2,D} {5,S} {6,S} @@ -5785,309 +5226,270 @@ 11 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 244, - label = "C_rad/H2/Ct", + index = 278, + label = "C_rad/H2/CS", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 245, - label = "C_rad/H2/Cb", + index = 279, + label = "C_sec_rad", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 246, - label = "C_rad/H2/CO", + index = 280, + label = "C_rad/H/NonDeC", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 247, - label = "C_rad/H2/O", + index = 281, + label = "C_rad/H/NonDeC_5ring_fused6_1", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} {8,S} +7 Cs 0 {3,S} {8,S} +8 Cs 0 {6,S} {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 248, - label = "C_rad/H2/S", + index = 282, + label = "C_rad/H/NonDeC_5ring_fused6_2", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} +7 Cs 0 {3,S} {8,S} +8 Cs 0 {4,S} {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 249, - label = "C_sec_rad", + index = 283, + label = "C_rad/H/Cs\H3/Cs\H3", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 C 0 {2,S} {4,S} {5,S} {6,S} +2 *3 C 1 {1,S} {3,S} {7,S} +3 C 0 {2,S} {8,S} {9,S} {10,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {2,S} +8 H 0 {3,S} +9 H 0 {3,S} +10 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 250, - label = "C_rad/H/NonDeC", + index = 284, + label = "C_rad/H/NonDeC_5ring_alpha6ring", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} {10,S} +6 Cs 0 {4,S} {5,S} +7 C 0 {3,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {5,S} {9,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 251, - label = "InChI=1/C3H7/c1-3-2/h3H,1-2H3", + index = 285, + label = "C_rad/H/NonDeC_5ring_beta6ring", group = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 *3 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} {7,S} +6 Cs 0 {4,S} {5,S} {10,S} +7 C 0 {5,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 252, - label = "InChI=1/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3", + index = 286, + label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", group = """ 1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} +2 C 0 {1,S} {3,S} {9,S} {10,S} +3 *3 C 1 {2,S} {4,S} {11,S} 4 C 0 {3,S} {5,S} {12,S} {13,S} 5 O 0 {4,S} {14,S} 6 H 0 {1,S} 7 H 0 {1,S} 8 H 0 {1,S} 9 H 0 {2,S} -10 H 0 {3,S} +10 H 0 {2,S} 11 H 0 {3,S} 12 H 0 {4,S} 13 H 0 {4,S} 14 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 253, - label = "InChI=1/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3", + index = 287, + label = "C_rad/H/Cs\H\Cs\O/Cs", group = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 *3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} +1 C 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 {4,S} {9,S} {10,S} {11,S} +3 *3 C 1 {1,S} {4,S} {12,S} +4 C 0 {2,S} {3,S} {5,S} {13,S} 5 O 0 {4,S} {14,S} 6 H 0 {1,S} 7 H 0 {1,S} 8 H 0 {1,S} 9 H 0 {2,S} 10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +11 H 0 {2,S} +12 H 0 {3,S} 13 H 0 {4,S} 14 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 254, - label = "InChI=1/C4H9O/c1-3-4(2)5/h3-5H,1-2H3", + index = 288, + label = "C_rad/H/Cs\H2\Cs|O/Cs", group = """ -1 C 0 {3,S} {6,S} {7,S} {8,S} -2 C 0 {4,S} {9,S} {10,S} {11,S} -3 *3 C 1 {1,S} {4,S} {12,S} -4 C 0 {2,S} {3,S} {5,S} {13,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 C 0 {3,S} {5,S} {12,S} {13,S} 5 O 0 {4,S} {14,S} 6 H 0 {1,S} 7 H 0 {1,S} 8 H 0 {1,S} 9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} 13 H 0 {4,S} 14 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 255, + index = 289, label = "C_rad/H/NonDeO", group = """ @@ -6097,20 +5499,15 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 256, + index = 290, label = "C_rad/H/CsO", group = """ @@ -6120,21 +5517,37 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 257, - label = "InChI=1/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3", + index = 291, + label = "C_rad/H/Cs\H2\Cs/O", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 O 0 {1,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 Cs 0 {3,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 292, + label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", group = """ 1 C 0 {2,S} {6,S} {7,S} {8,S} @@ -6153,53 +5566,37 @@ 14 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 258, - label = "InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3", + index = 293, + label = "C_rad/H/Cs\H\Cs2/O", group = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} {6,S} +3 *3 C 1 {2,S} {4,S} {7,S} +4 O 0 {3,S} {8,S} +5 C 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 259, + index = 294, label = "C_rad/H/O2", group = """ @@ -6209,20 +5606,15 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 260, + index = 295, label = "C_rad/H/NonDeS", group = """ @@ -6232,20 +5624,15 @@ 4 {Cs,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 261, + index = 296, label = "C_rad/H/CsS", group = """ @@ -6255,20 +5642,15 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 262, + index = 297, label = "C_rad/H/S2", group = """ @@ -6278,778 +5660,692 @@ 4 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 263, + index = 298, label = "C_rad/H/OneDe", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 299, + label = "C_rad/H/OneDeC", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 300, + label = "C_rad/H/CtCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 301, + label = "C_rad/H/CbCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 302, + label = "C_rad/H/CO/Cs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 264, - label = "C_rad/H/OneDeC", + index = 303, + label = "C_rad/H/CO\H/Cs\H3", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,D} {9,S} +4 O 0 {3,D} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 265, + index = 304, label = "C_rad/H/CdCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 266, + index = 305, label = "C_rad/H/CSCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} {5,D} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} 5 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 267, - label = "C_rad/H/CtCs", + index = 306, + label = "C_rad/H/OneDeO", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 268, - label = "C_rad/H/CbCs", + index = 307, + label = "C_rad/H/OneDeS", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 S 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 308, + label = "C_rad/H/CtS", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 269, - label = "C_rad/H/CO/Cs", + index = 309, + label = "C_rad/H/CbS", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cs 0 {1,S} -4 CO 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 270, - label = "InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/c", + index = 310, + label = "C_rad/H/CdS", group = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 271, - label = "C_rad/H/OneDeO", + index = 311, + label = "C_rad/H/CSS", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 272, - label = "C_rad/H/OneDeS", + index = 312, + label = "C_rad/H/TwoDe", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 273, - label = "C_rad/H/CdS", + index = 313, + label = "C_rad/H/CtCt", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 274, - label = "C_rad/H/CtS", + index = 314, + label = "C_rad/H/CtCb", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 Ct 0 {1,S} -4 S 0 {1,S} +4 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 275, - label = "C_rad/H/TwoDe", + index = 315, + label = "C_rad/H/CtCO", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 276, - label = "C_rad/H/CdCd", + index = 316, + label = "C_rad/H/CbCb", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 277, - label = "C_rad/H/CdCS", + index = 317, + label = "C_rad/H/CbCO", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +3 Cb 0 {1,S} +4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 278, - label = "C_rad/H/CSCS", + index = 318, + label = "C_rad/H/COCO", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 S 0 {3,D} -6 S 0 {4,D} +3 CO 0 {1,S} +4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 279, + index = 319, label = "C_rad/H/CdCt", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 C 0 {1,S} {5,D} 4 Ct 0 {1,S} +5 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 280, + index = 320, label = "C_rad/H/CtCS", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 Ct 0 {1,S} -4 Cd 0 {1,S} {5,D} +4 C 0 {1,S} {5,D} 5 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 281, + index = 321, label = "C_rad/H/CdCb", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cb 0 {1,S} +5 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 282, + index = 322, label = "C_rad/H/CbCS", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 Cb 0 {1,S} -4 Cd 0 {1,S} {5,D} +4 C 0 {1,S} {5,D} 5 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 283, + index = 323, label = "C_rad/H/CdCO", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 C 0 {1,S} {5,D} 4 CO 0 {1,S} +5 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 284, + index = 324, label = "C_rad/H/COCS", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 CO 0 {1,S} -4 Cd 0 {1,S} {5,D} +4 C 0 {1,S} {5,D} 5 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 285, - label = "C_rad/H/CtCt", + index = 325, + label = "C_rad/H/CdCd", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 286, - label = "C_rad/H/CtCb", + index = 326, + label = "C_rad/H/CdCS", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cb 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 287, - label = "C_rad/H/CtCO", + index = 327, + label = "C_rad/H/CSCS", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 CO 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 S 0 {3,D} +6 S 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 288, - label = "C_rad/H/CbCb", + index = 328, + label = "C_ter_rad", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 R!H 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 289, - label = "C_rad/H/CbCO", + index = 329, + label = "C_rad/NonDe", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cb 0 {1,S} -4 CO 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 290, - label = "C_rad/H/COCO", + index = 330, + label = "C_rad/Cs3", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 291, - label = "C_ter_rad", - group = -""" -1 *3 C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 292, - label = "C_rad/NonDe", + index = 331, + label = "C_rad/Cs2/Cs\O", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cs,O,S} 0 {1,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 Cs 0 {2,S} +2 *3 C 1 {1,S} {3,S} {5,S} +3 Cs 0 {2,S} {4,S} +4 O 0 {3,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 293, - label = "C_rad/Cs3", + index = 332, + label = "C_rad/Cs3_5ring_fused6", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {3,S} {5,S} {7,S} +7 Cs 0 {4,S} {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 294, - label = "InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3", + index = 333, + label = "C_rad/Cs3_5ring_adj5", group = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {1,S} {6,S} {8,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {3,S} {5,S} +7 Cs 0 {4,S} {8,S} +8 Cs 0 {3,S} {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 295, + index = 334, label = "C_rad/NDMustO", group = """ @@ -7059,20 +6355,15 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 296, + index = 335, label = "C_rad/Cs2O", group = """ @@ -7082,20 +6373,15 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 297, + index = 336, label = "C_rad/OOH/Cs/Cs", group = """ @@ -7106,21 +6392,16 @@ 5 O 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 298, - label = "InChI=1/C4H9O/c1-3-4(2)5/h5H,3H2,1-2H3", + index = 337, + label = "C_rad/O/Cs/Cs\Cs", group = """ 1 C 0 {3,S} {6,S} {7,S} {8,S} @@ -7139,20 +6420,15 @@ 14 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 299, + index = 338, label = "C_rad/CsO2", group = """ @@ -7162,20 +6438,15 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 300, + index = 339, label = "C_rad/O3", group = """ @@ -7185,20 +6456,15 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 301, + index = 340, label = "C_rad/NDMustS", group = """ @@ -7208,20 +6474,15 @@ 4 {Cs,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 302, + index = 341, label = "C_rad/Cs2S", group = """ @@ -7231,20 +6492,15 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 303, + index = 342, label = "C_rad/CsS2", group = """ @@ -7254,20 +6510,15 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 304, + index = 343, label = "C_rad/S3", group = """ @@ -7277,807 +6528,676 @@ 4 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 305, + index = 344, label = "C_rad/OneDe", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 306, + index = 345, label = "C_rad/Cs2", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 307, - label = "C_rad/CdCs2", + index = 346, + label = "C_rad/CtCs2", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 Ct 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 308, - label = "C_rad/CSCs2", + index = 347, + label = "C_rad/CbCs2", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} {5,D} +2 Cb 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} -5 S 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 309, - label = "C_rad/CtCs2", + index = 348, + label = "C_rad/COCs2", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} +2 CO 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 310, - label = "C_rad/CbCs2", + index = 349, + label = "C_rad/CdCs2", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} +2 C 0 {1,S} {5,D} 3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 311, - label = "C_rad/COCs2", + index = 350, + label = "C_rad/CSCs2", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 CO 0 {1,S} +2 C 0 {1,S} {5,D} 3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 312, + index = 351, label = "C_rad/CsO", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 O 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 313, + index = 352, label = "C_rad/CsS", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 314, + index = 353, + label = "C_rad/CtCsS", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 354, + label = "C_rad/CbCsS", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 355, label = "C_rad/CdCsS", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 C 0 {1,S} {5,D} 3 S 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 315, - label = "C_rad/CtCsS", + index = 356, + label = "C_rad/CSCsS", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} +2 C 0 {1,S} {5,D} 3 S 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 316, + index = 357, label = "C_rad/O2", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 317, + index = 358, label = "C_rad/OS", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 S 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 S 0 {1,S} +4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 318, + index = 359, label = "C_rad/S2", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 S 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 319, + index = 360, label = "C_rad/TwoDe", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 320, + index = 361, label = "C_rad/Cs", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 321, - label = "C_rad/CdCdCs", + index = 362, + label = "C_rad/CtCtCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 322, - label = "C_rad/CdCSCs", + index = 363, + label = "C_rad/CtCbCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} {5,D} +2 Ct 0 {1,S} +3 Cb 0 {1,S} 4 Cs 0 {1,S} -5 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 323, - label = "C_rad/CSCSCs", + index = 364, + label = "C_rad/CtCOCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} {5,D} -3 Cd 0 {1,S} {6,D} +2 Ct 0 {1,S} +3 CO 0 {1,S} 4 Cs 0 {1,S} -5 S 0 {2,D} -6 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 324, - label = "C_rad/CdCtCs", + index = 365, + label = "C_rad/CbCbCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 325, - label = "C_rad/CtCSCs", + index = 366, + label = "C_rad/CbCOCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Cd 0 {1,S} {5,D} +2 Cb 0 {1,S} +3 CO 0 {1,S} 4 Cs 0 {1,S} -5 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 326, - label = "C_rad/CdCbCs", + index = 367, + label = "C_rad/COCOCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 CO 0 {1,S} 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 327, - label = "C_rad/CbCSCs", + index = 368, + label = "C_rad/CdCtCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cd 0 {1,S} {5,D} +2 C 0 {1,S} {5,D} +3 Ct 0 {1,S} 4 Cs 0 {1,S} -5 S 0 {3,D} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 328, - label = "C_rad/CdCOCs", + index = 369, + label = "C_rad/CtCSCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 CO 0 {1,S} +2 Ct 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 329, - label = "C_rad/COCSCs", + index = 370, + label = "C_rad/CdCbCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {5,D} +2 C 0 {1,S} {5,D} +3 Cb 0 {1,S} 4 Cs 0 {1,S} -5 S 0 {3,D} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 330, - label = "C_rad/CtCtCs", + index = 371, + label = "C_rad/CbCSCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} +2 Cb 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 331, - label = "C_rad/CtCbCs", + index = 372, + label = "C_rad/CdCOCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Cb 0 {1,S} +2 C 0 {1,S} {5,D} +3 CO 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 332, - label = "C_rad/CtCOCs", + index = 373, + label = "C_rad/COCSCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 CO 0 {1,S} +2 CO 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 333, - label = "C_rad/CbCbCs", + index = 374, + label = "C_rad/CdCdCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 334, - label = "C_rad/CbCOCs", + index = 375, + label = "C_rad/CdCSCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 CO 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 335, - label = "C_rad/COCOCs", + index = 376, + label = "C_rad/CSCSCs", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 CO 0 {1,S} -3 CO 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 S 0 {2,D} +6 S 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 336, + index = 377, label = "C_rad/TDMustO", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 337, + index = 378, label = "C_rad/TDMustS", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 338, + index = 379, label = "C_rad/ThreeDe", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Dec 5 10:25:25 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) - entry( index = 400, label = "N3s_rad", @@ -8088,16 +7208,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -8110,16 +7225,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -8133,16 +7243,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -8156,16 +7261,11 @@ 4 Os 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -8179,16 +7279,11 @@ 4 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8202,16 +7297,11 @@ 4 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8226,16 +7316,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8250,16 +7335,11 @@ 5 {Cs,O,S,N} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8274,16 +7354,11 @@ 5 {Cs} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8295,16 +7370,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8318,16 +7388,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8341,16 +7406,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8364,16 +7424,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8386,16 +7441,11 @@ 3 R!H 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8407,16 +7457,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8428,16 +7473,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8449,16 +7489,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8471,16 +7506,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8493,16 +7523,11 @@ 3 {C,N,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8510,16 +7535,11 @@ label = "Y_1centertrirad", group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8530,16 +7550,11 @@ 1 *3 N3s 3 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8551,16 +7566,11 @@ 2 H 0 {1,s} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8572,16 +7582,11 @@ 2 H 0 {1,s} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8593,16 +7598,11 @@ 2 Ct 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8614,16 +7614,11 @@ 2 {N3t,N5t} 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8635,16 +7630,11 @@ 2 N3t 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8656,16 +7646,11 @@ 2 N3s 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8677,16 +7662,11 @@ 2 {N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8699,16 +7679,11 @@ 3 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8722,16 +7697,11 @@ 4 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8745,16 +7715,11 @@ 4 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8768,16 +7733,11 @@ 4 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8791,16 +7751,11 @@ 4 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8814,16 +7769,11 @@ 4 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8837,16 +7787,11 @@ 4 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8857,16 +7802,11 @@ 1 *3 {N3s,N3d} 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8877,16 +7817,11 @@ 1 *3 N3s 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8899,16 +7834,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8921,16 +7851,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8943,16 +7868,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8964,16 +7884,11 @@ 2 R!H 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -8984,16 +7899,11 @@ 1 *3 {N5s,N5d,N5t} 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9004,16 +7914,11 @@ 1 *3 N5d 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9027,16 +7932,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9048,16 +7948,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9065,16 +7960,11 @@ label = "Xbirad_H", group = "OR{CH2_triplet_H, CH2_singlet_H, NH_triplet_H, NH_singlet_H}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9086,16 +7976,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9110,16 +7995,11 @@ 5 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9132,16 +8012,11 @@ 3 O 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9154,16 +8029,11 @@ 3 N3d 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9176,16 +8046,11 @@ 3 N3s 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9199,16 +8064,11 @@ 4 {N3s,Cs,Os} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9222,16 +8082,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9245,16 +8100,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9268,16 +8118,11 @@ 4 N3s 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9290,16 +8135,11 @@ 3 {Cd,Ct,Cb,CO,CS} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9312,16 +8152,11 @@ 3 {N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9335,16 +8170,11 @@ 4 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9357,16 +8187,11 @@ 3 Ct 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9379,16 +8204,11 @@ 3 N3t 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9402,16 +8222,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9425,16 +8240,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9449,16 +8259,11 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9470,16 +8275,11 @@ 2 {Cd} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9491,21 +8291,16 @@ 2 Cd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 464, - label = "N3d_rad/OneDeCdd-O", + label = "N3d_rad/OneDeCdd_O", group = """ 1 *3 N3d 1 {2,D} @@ -9513,16 +8308,11 @@ 3 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9535,16 +8325,11 @@ 3 {N3d,Od} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9557,16 +8342,11 @@ 3 {Cd,Ct,Cb,N5d,N5t} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9579,16 +8359,11 @@ 3 {Cd,Ct,Cb} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9601,16 +8376,11 @@ 3 {N5d,N5t} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9622,16 +8392,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9645,16 +8410,11 @@ 4 {N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9667,16 +8427,11 @@ 3 N3s 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9690,16 +8445,11 @@ 4 {N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9713,16 +8463,11 @@ 4 {N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9730,16 +8475,11 @@ label = "Xtrirad_H", group = "OR{C_quartet_H, C_doublet_H}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9747,16 +8487,11 @@ label = "Y_1centerquadrad", group = "OR{C_quintet, C_triplet, C_singlet}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9769,16 +8504,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9791,16 +8521,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9812,16 +8537,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9833,16 +8553,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9854,16 +8569,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9875,16 +8585,11 @@ 2 *2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9895,16 +8600,11 @@ 1 *3 C 4V """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9915,16 +8615,11 @@ 1 *3 C 4T """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9935,16 +8630,11 @@ 1 *3 C 4S """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9955,16 +8645,11 @@ 1 *3 N 3Q """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9975,16 +8660,11 @@ 1 *3 N 3D """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -9996,16 +8676,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -10017,16 +8692,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -10037,16 +8707,11 @@ 1 *3 O 2S """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -10059,16 +8724,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -10080,18 +8740,29 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) - + +entry( + index = 491, + label = "O_rad/OneDeC", + group = +""" +1 *3 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + tree( """ L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H @@ -10120,11 +8791,11 @@ L5: S/H/NonDeC L5: S/H/NonDeS L5: S/H/OneDe - L6: S/H/Cd - L7: S/H/CS L6: S/H/Ct L6: S/H/Cb L6: S/H/CO + L6: S/H/Cd + L6: S/H/CS L3: Cd_H L4: Cd_pri L5: Cd/H2/NonDeC @@ -10135,18 +8806,19 @@ L5: Cd/H/NonDeS L5: Cd/H/NonDeN L5: Cd/H/OneDe - L6: Cd/H/Cd - L7: Cd/H/CS L6: Cd/H/Ct L6: Cd/H/Cb L6: Cd/H/CO + L6: Cd/H/Cd + L6: Cd/H/CS L6: Cd/H/N L3: Cb_H L3: CO_H L4: CO_pri L4: CO_sec L5: CO/H/NonDe - L6: InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 + L6: CO/H/Cs + L7: CO/H/Cs\Cs|Cs L5: CO/H/OneDe L3: CS_H L4: CS_pri @@ -10155,73 +8827,92 @@ L5: CS/H/NonDeO L5: CS/H/NonDeS L5: CS/H/OneDe - L6: CS/H/Cd - L7: CS/H/CS L6: CS/H/Ct L6: CS/H/Cb L6: CS/H/CO + L6: CS/H/Cd + L6: CS/H/CS L3: Cs_H L4: C_methane L4: C_pri L5: C/H3/Cs - L6: InChI=1/C2H6/c1-2/h1-2H3 - L6: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/gamma - L5: C/H3/Cd - L6: C/H3/CS - L6: InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 - L6: InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 - L6: InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ - L5: C/H3/Ct - L5: C/H3/Cb - L5: C/H3/CO + L6: C/H3/Cs\H3 + L6: C/H3/Cs\1NonDe + L7: C/H3/Cs\H2\Cs + L8: C/H3/Cs\H2\Cs|O + L7: C/H3/Cs\H2\O + L6: C/H3/Cs\2NonDe + L7: C/H3/Cs\H\Cs\O + L7: C/H3/Cs\H\Cs\Cs|O L5: C/H3/O L5: C/H3/S + L5: C/H3/OneDe + L6: C/H3/Ct + L6: C/H3/Cb + L6: C/H3/CO + L6: C/H3/Cd + L7: C/H3/Cd\H_Cd\H2 + L7: C/H3/Cd\H_Cd\H\Cs + L7: C/H3/Cd\Cs_Cd\H2 + L6: C/H3/CS L5: Cs/H3/NonDeN L5: Cs/H3/OneDeN L4: C_sec L5: C/H2/NonDeC - L6: InChI=1/C3H8/c1-3-2/h3H2,1-2H3 + L6: C/H2/Cs/Cs\O + L6: C/H2/Cs/Cs\Cs|O + L6: C/H2/NonDeC_5ring + L7: C/H2/NonDeC_5ring_fused6_1 + L7: C/H2/NonDeC_5ring_fused6_2 + L7: C/H2/NonDeC_5ring_alpha6ring + L7: C/H2/NonDeC_5ring_beta6ring + L6: C/H2/Cs\H3/Cs\H3 L5: C/H2/NonDeO L6: C/H2/CsO - L7: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha + L7: C/H2/Cs\Cs2/O L6: C/H2/O2 L5: C/H2/NonDeS L6: C/H2/CsS L5: C/H2/NonDeN L5: C/H2/OneDe L6: C/H2/OneDeC - L7: C/H2/CdCs - L8: C/H2/CSCs L7: C/H2/CtCs L7: C/H2/CbCs L7: C/H2/COCs - L7: InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3/beta - L7: InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 + L8: C/H2/CO\H/Cs\H3 + L7: C/H2/CdCs + L8: C/H2/Cd\H_Cd\H2/Cs\H3 + L7: C/H2/CSCs L6: C/H2/OneDeO L6: C/H2/OneDeS - L7: C/H2/CdS + L7: C/H2/CbS L7: C/H2/CtS + L7: C/H2/CdS + L7: C/H2/CSS L5: C/H2/TwoDe - L6: C/H2/CdCd - L7: C/H2/CdCS - L7: C/H2/CSCS - L6: C/H2/CdCt - L7: C/H2/CtCS - L6: C/H2/CdCb - L7: C/H2/CbCS - L6: C/H2/CdCO - L7: C/H2/COCS L6: C/H2/CtCt L6: C/H2/CtCb L6: C/H2/CtCO L6: C/H2/CbCb L6: C/H2/CbCO L6: C/H2/COCO + L6: C/H2/CdCt + L6: C/H2/CtCS + L6: C/H2/CdCb + L6: C/H2/CbCS + L6: C/H2/CdCO + L6: C/H2/COCS + L6: C/H2/CdCd + L6: C/H2/CdCS + L6: C/H2/CSCS L5: C/H2/Cb L4: C_ter L5: C/H/NonDeC L6: C/H/Cs3 - L7: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta + L7: C/H/Cs3_5ring + L8: C/H/Cs3_5ring_fused6 + L8: C/H/Cs3_5ring_adj5 + L7: C/H/Cs2/Cs\O L6: C/H/Cs2N L6: C/H/NDMustO L7: C/H/Cs2O @@ -10235,36 +8926,37 @@ L7: C/H/CsOS L5: C/H/OneDe L6: C/H/Cs2 - L7: C/H/Cs2Cd - L8: C/H/Cs2CS L7: C/H/Cs2Ct L7: C/H/Cs2Cb L7: C/H/Cs2CO - L7: InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 + L7: C/H/Cs2Cd + L7: C/H/Cs2CS L6: C/H/CsO L6: C/H/CsS - L7: C/H/CdCsS + L7: C/H/CbCsS L7: C/H/CtCsS + L7: C/H/CdCsS + L7: C/H/CSCsS L6: C/H/OO L6: C/H/OS L6: C/H/SS L5: C/H/TwoDe L6: C/H/Cs - L7: C/H/CdCd - L8: C/H/CdCS - L8: C/H/CSCS - L7: C/H/CdCt - L8: C/H/CtCS - L7: C/H/CdCb - L8: C/H/CbCS - L7: C/H/CdCO - L8: C/H/COCS L7: C/H/CtCt L7: C/H/CtCb L7: C/H/CtCO L7: C/H/CbCb L7: C/H/CbCO L7: C/H/COCO + L7: C/H/CdCt + L7: C/H/CtCS + L7: C/H/CdCb + L7: C/H/CbCS + L7: C/H/CdCO + L7: C/H/COCS + L7: C/H/CdCd + L7: C/H/CdCS + L7: C/H/CSCS L6: C/H/TDMustO L6: C/H/TDMustS L5: C/H/ThreeDe @@ -10338,13 +9030,19 @@ L4: O_pri_rad L4: O_sec_rad L5: O_rad/NonDeC - L6: InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 + L6: O_rad/Cs\H2\Cs|H|Cs2 L5: O_rad/NonDeO - L6: OOCH3 + L6: OOC L5: O_rad/NonDeN L5: O_rad/OneDe - L6: InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 - L6: InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/o + L6: O_rad/OneDeC + L7: O_rad/Cd + L8: O_rad/Cd\H_Cd\H2 + L8: O_rad/Cd\H_Cd\H\Cs + L8: O_rad/Cd\H_Cd\Cs2 + L8: O_rad/Cd\Cs_Cd\H2 + L8: O_rad/Cd\Cs_Cd\H\Cs + L8: O_rad/Cd\Cs_Cd\Cs2 L6: InChI=1S/NO3/c2-1(3)4 L6: O_rad/OneDeN L3: S_rad @@ -10353,28 +9051,30 @@ L5: S_rad/NonDeC L5: S_rad/NonDeS L5: S_rad/OneDe - L6: S_rad/Cd - L7: S_rad/CS L6: S_rad/Ct L6: S_rad/Cb L6: S_rad/CO + L6: S_rad/Cd + L6: S_rad/CS L3: Cd_rad L4: Cd_pri_rad - L5: InChI=1/C2H3/c1-2/h1H,2H2 - L5: InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 + L5: Cd_Cd\H2_pri_rad + L5: Cd_Cd\H\Cs_pri_rad + L6: Cd_Cd\H\Cs|H2|Cs_pri_rad + L5: Cd_Cd\Cs2_pri_rad L4: Cd_sec_rad L5: Cd_rad/NonDeC - L6: InChI=1/C3H5/c1-3-2/h1H2,2H3 - L6: InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 + L6: Cd_Cd\H2_rad/Cs + L6: Cd_Cd\H\Cs_rad/Cs L5: Cd_rad/NonDeO L5: Cd_rad/NonDeS L5: Cd_rad/NonDeN L5: Cd_rad/OneDe - L6: Cd_rad/Cd - L7: Cd_rad/CS L6: Cd_rad/Ct L6: Cd_rad/Cb L6: Cd_rad/CO + L6: Cd_rad/Cd + L6: Cd_rad/CS L3: Cb_rad L3: CO_rad L4: CO_pri_rad @@ -10389,40 +9089,46 @@ L6: CS_rad/O L6: CS_rad/S L5: CS_rad/OneDe - L6: CS_rad/Cd - L7: CS_rad/CS L6: CS_rad/Ct L6: CS_rad/Cb L6: CS_rad/CO + L6: CS_rad/Cd + L6: CS_rad/CS L3: Cs_rad L4: C_methyl L4: C_pri_rad L5: C_rad/H2/Cs - L6: InChI=1/C2H5/c1-2/h1H2,2H3 - L6: InChI=1/C4H9O/c1-2-3-4-5/h5H,1-4H2 - L6: InChI=1/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3 - L6: InChI=1/C4H9O/c1-3-4(2)5/h4-5H,1,3H2,2H3 - L6: InChI=1/C4H9O/c1-4(2,3)5/h5H,1H2,2-3H3 - L6: InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 - L5: C_rad/H2/Cd - L6: InChI=1/C3H5/c1-3-2/h3H,1-2H2 - L6: InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 + L6: C_rad/H2/Cs\H3 + L6: C_rad/H2/Cs\Cs2\O + L6: C_rad/H2/Cs\H\Cs\Cs|O + L6: C_rad/H2/Cs\H\Cs|Cs\O + L6: C_rad/H2/Cs\H2\Cs|Cs|O + L6: C_rad/H2/Cs\H2\Cs|Cs#O L5: C_rad/H2/Ct L5: C_rad/H2/Cb L5: C_rad/H2/CO L5: C_rad/H2/O L5: C_rad/H2/S + L5: C_rad/H2/Cd + L6: C_rad/H2/Cd\H_Cd\H2 + L6: C_rad/H2/Cd\Cs_Cd\H2 + L5: C_rad/H2/CS L5: C_rad/H2/N L4: C_sec_rad L5: C_rad/H/NonDeC - L6: InChI=1/C3H7/c1-3-2/h3H,1-2H3 - L6: InChI=1/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3 - L6: InChI=1/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3 - L6: InChI=1/C4H9O/c1-3-4(2)5/h3-5H,1-2H3 + L6: C_rad/H/NonDeC_5ring_fused6_1 + L6: C_rad/H/NonDeC_5ring_fused6_2 + L6: C_rad/H/Cs\H3/Cs\H3 + L6: C_rad/H/NonDeC_5ring_alpha6ring + L6: C_rad/H/NonDeC_5ring_beta6ring + L6: C_rad/H/Cs\H2\Cs/Cs\H2\O + L6: C_rad/H/Cs\H\Cs\O/Cs + L6: C_rad/H/Cs\H2\Cs|O/Cs L5: C_rad/H/NonDeO L6: C_rad/H/CsO - L7: InChI=1/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3 - L7: InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 + L7: C_rad/H/Cs\H2\Cs/O + L8: C_rad/H/Cs\H2\Cs|H2|Cs/O + L7: C_rad/H/Cs\H\Cs2/O L6: C_rad/H/O2 L5: C_rad/H/NonDeS L6: C_rad/H/CsS @@ -10432,41 +9138,45 @@ L5: C_rad/H/NonDeNN L5: C_rad/H/OneDe L6: C_rad/H/OneDeC - L7: C_rad/H/CdCs - L8: C_rad/H/CSCs L7: C_rad/H/CtCs L7: C_rad/H/CbCs L7: C_rad/H/CO/Cs - L8: InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/c + L8: C_rad/H/CO\H/Cs\H3 + L7: C_rad/H/CdCs + L7: C_rad/H/CSCs L6: C_rad/H/OneDeO L6: C_rad/H/OneDeS - L7: C_rad/H/CdS L7: C_rad/H/CtS + L7: C_rad/H/CbS + L7: C_rad/H/CdS + L7: C_rad/H/CSS L6: C_rad/H/OneDeN L5: C_rad/H/TwoDe - L6: C_rad/H/CdCd - L7: C_rad/H/CdCS - L7: C_rad/H/CSCS - L6: C_rad/H/CdCt - L7: C_rad/H/CtCS - L6: C_rad/H/CdCb - L7: C_rad/H/CbCS - L6: C_rad/H/CdCO - L7: C_rad/H/COCS L6: C_rad/H/CtCt L6: C_rad/H/CtCb L6: C_rad/H/CtCO L6: C_rad/H/CbCb L6: C_rad/H/CbCO L6: C_rad/H/COCO + L6: C_rad/H/CdCt + L6: C_rad/H/CtCS + L6: C_rad/H/CdCb + L6: C_rad/H/CbCS + L6: C_rad/H/CdCO + L6: C_rad/H/COCS + L6: C_rad/H/CdCd + L6: C_rad/H/CdCS + L6: C_rad/H/CSCS L4: C_ter_rad L5: C_rad/NonDe L6: C_rad/Cs3 - L7: InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 + L7: C_rad/Cs2/Cs\O + L7: C_rad/Cs3_5ring_fused6 + L7: C_rad/Cs3_5ring_adj5 L6: C_rad/NDMustO L7: C_rad/Cs2O L8: C_rad/OOH/Cs/Cs - L8: InChI=1/C4H9O/c1-3-4(2)5/h5H,3H2,1-2H3 + L8: C_rad/O/Cs/Cs\Cs L7: C_rad/CsO2 L7: C_rad/O3 L6: C_rad/NDMustS @@ -10475,35 +9185,37 @@ L7: C_rad/S3 L5: C_rad/OneDe L6: C_rad/Cs2 - L7: C_rad/CdCs2 - L8: C_rad/CSCs2 L7: C_rad/CtCs2 L7: C_rad/CbCs2 L7: C_rad/COCs2 + L7: C_rad/CdCs2 + L7: C_rad/CSCs2 L6: C_rad/CsO L6: C_rad/CsS - L7: C_rad/CdCsS L7: C_rad/CtCsS + L7: C_rad/CbCsS + L7: C_rad/CdCsS + L7: C_rad/CSCsS L6: C_rad/O2 L6: C_rad/OS L6: C_rad/S2 L5: C_rad/TwoDe L6: C_rad/Cs - L7: C_rad/CdCdCs - L8: C_rad/CdCSCs - L8: C_rad/CSCSCs - L7: C_rad/CdCtCs - L8: C_rad/CtCSCs - L7: C_rad/CdCbCs - L8: C_rad/CbCSCs - L7: C_rad/CdCOCs - L8: C_rad/COCSCs L7: C_rad/CtCtCs L7: C_rad/CtCbCs L7: C_rad/CtCOCs L7: C_rad/CbCbCs L7: C_rad/CbCOCs L7: C_rad/COCOCs + L7: C_rad/CdCtCs + L7: C_rad/CtCSCs + L7: C_rad/CdCbCs + L7: C_rad/CbCSCs + L7: C_rad/CdCOCs + L7: C_rad/COCSCs + L7: C_rad/CdCdCs + L7: C_rad/CdCSCs + L7: C_rad/CSCSCs L6: C_rad/TDMustO L6: C_rad/TDMustS L5: C_rad/ThreeDe @@ -10515,11 +9227,9 @@ L4: N3d_rad L5: N3d_rad/OneDe L6: N3d_rad/OneDeC - L7:N3d_rad/OneDeCdd-O + L7:N3d_rad/OneDeCdd_O L3: N5_rad L4: N5d_rad """ - ) - diff --git a/input/kinetics/families/H_Abstraction/rules.py b/input/kinetics/families/H_Abstraction/rules.py index 8627c4db65..48866b1748 100644 --- a/input/kinetics/families/H_Abstraction/rules.py +++ b/input/kinetics/families/H_Abstraction/rules.py @@ -4,30 +4,28 @@ name = "H_Abstraction/rules" shortDesc = u"" longDesc = u""" -General comments go at the top of the file, - -or in a section(s) titled 'General' - -.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') - - -.. [MRHCBSQB3RRHO] M.R. Harper (mrharper_at_mit_dot_edu or michael.harper.jr_at_gmail_dot_com) -The geometries of all reactants, products, and the transition state were optimized using the CBS-QB3 calculations. The zero-point -energy is that computed by the CBS-QB3 calculations. The frequencies were computed with B3LYP/CBSB7. -In computing k(T), an asymmetric tunneling correction was employed, the calculated frequencies were scaled by 0.99, and the -temperatures used were: 300, 331, 370, 419, 482, 568, 692, 885, 1227, 2000 (evenly spaced on inverse temperature scale). - -.. [Tsang1990] W. Tsang; "Chemical kinetic database for combustion chemistry. Part IV. Isobutane" J. Phys. Chem. Ref. Data 19 (1990) 1-68 - +General comments go at the top of the file, + +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') + + +.. [MRHCBSQB3RRHO] M.R. Harper (mrharper_at_mit_dot_edu or michael.harper.jr_at_gmail_dot_com) +The geometries of all reactants, products, and the transition state were optimized using the CBS-QB3 calculations. The zero-point +energy is that computed by the CBS-QB3 calculations. The frequencies were computed with B3LYP/CBSB7. +In computing k(T), an asymmetric tunneling correction was employed, the calculated frequencies were scaled by 0.99, and the +temperatures used were: 300, 331, 370, 419, 482, 568, 692, 885, 1227, 2000 (evenly spaced on inverse temperature scale). + +.. [Tsang1990] W. Tsang; "Chemical kinetic database for combustion chemistry. Part IV. Isobutane" J. Phys. Chem. Ref. Data 19 (1990) 1-68 + .. [Tsang1991] W. Tsang; "Chemical kinetic database for combustion chemistry. Part V. Propene" J. Phys. Chem. Ref. Data 20 (1991) 221-273 """ -recommended = True - entry( index = 0, - label = "X_H_or_Xrad_H;Y_rad_birad_trirad_quadrad", - group1 = "OR{X_H, Xrad_H}", - group2 = "OR{Y_2centeradjbirad, Y_1centerbirad, Y_rad}", + label = "X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Y_rad_birad_trirad_quadrad", + group1 = "OR{X_H, Xrad_H, Xbirad_H, Xtrirad_H}", + group2 = "OR{Y_2centeradjbirad, Y_1centerbirad, Y_rad, Y_1centertrirad, Y_1centerquadrad}", kinetics = ArrheniusEP( A = (100000, 'cm^3/(mol*s)'), n = 0, @@ -36,24 +34,19 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" -If a biradical CH2JJ can abstract from RCH4 to make RCH3J and CH3J -then a Y_rad CH3J should be able to abstract from RCH3J which means X_H needs -to include Xrad_H. I.e. you can abstract from a radical. To make this possible -a head node has been created X_H_or_Xrad_H which is a union of X_H and Xrad_H. -The kinetics for it have just been copied from X_H and are only defined for -abstraction by Y_rad_birad_trirad. I.e. the top level very approximate guess. - +If a biradical CH2JJ can abstract from RCH4 to make RCH3J and CH3J +then a Y_rad CH3J should be able to abstract from RCH3J which means X_H needs +to include Xrad_H. I.e. you can abstract from a radical. To make this possible +a head node has been created X_H_or_Xrad_H which is a union of X_H and Xrad_H. +The kinetics for it have just been copied from X_H and are only defined for +abstraction by Y_rad_birad. I.e. the top level very approximate guess. + Do better kinetics for this exist? Do we in fact use the reverse kinetics anyway? """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73,17 +66,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -106,17 +94,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -139,17 +122,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -173,17 +151,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -207,17 +180,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -243,100 +211,76 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 7, - label = "C/H/Cs3;C_rad/Cs3", + label = "X_H;O2b", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 R 0 {2,S} +2 *2 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (0.13, 'cm^3/(mol*s)'), - n = 3.71, - alpha = 0, - E0 = (6.85, 'kcal/mol'), + A = (50000000000.0, 'cm^3/(mol*s)'), + n = 0, + alpha = 1, + E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Estimate [W.H. Green]""", longDesc = u""" Sumathy CBS-Q calculations. Rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 8, - label = "C/H2/NonDeC;C_rad/Cs3", + label = "O/H/NonDeC;O2b", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 O 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (1.26, 'cm^3/(mol*s)'), - n = 3.55, - alpha = 0, - E0 = (8.31, 'kcal/mol'), + A = (50000000000.0, 'cm^3/(mol*s)'), + n = 0, + alpha = 1, + E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Estimate [W.H. Green]""", longDesc = u""" Sumathy CBS-Q calculations. Rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 9, - label = "C/H3/Cs;C_rad/Cs3", + index = 142, + label = "C/H3/Cs;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -347,113 +291,128 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (2.85, 'cm^3/(mol*s)'), - n = 3.62, + A = (5930000.0, 'cm^3/(mol*s)'), + n = 1.8, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (1.431, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: primary (a) +Verified by Karma James + +**HOWEVER** This entry should probably use the numbers for primary(d) not primary(a). +Primary(a) is for a primary on neopentane; primary(d) is for a primary on propane. +Richard West. (Updated accordingly). + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 + +Rate expression is changed to per H.(divided by 3) +Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 10, - label = "C/H/Cs3;C_rad/H/NonDeC", + index = 143, + label = "C/H2/NonDeC;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} +3 H 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (55.8, 'cm^3/(mol*s)'), - n = 3.01, + A = (450000, 'cm^3/(mol*s)'), + n = 2, alpha = 0, - E0 = (7.34, 'kcal/mol'), + E0 = (-1.133, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: secondary (b) + +Verified by Karma James + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 + + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 11, - label = "C/H2/NonDeC;C_rad/H/NonDeC", + index = 144, + label = "C/H/Cs3;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (15.2, 'cm^3/(mol*s)'), - n = 3.19, + A = (1700000.0, 'cm^3/(mol*s)'), + n = 1.9, alpha = 0, - E0 = (10.31, 'kcal/mol'), + E0 = (-1.451, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: tertiary (c) + +Verified by Karma James + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 12, - label = "C/H3/Cs;C_rad/H/NonDeC", + index = 145, + label = "C/H3/Cs;O_atom_triplet", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -464,113 +423,118 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (47.1, 'cm^3/(mol*s)'), - n = 3.23, + A = (950, 'cm^3/(mol*s)'), + n = 3.05, alpha = 0, - E0 = (12.27, 'kcal/mol'), + E0 = (3.123, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 13, - label = "C/H/Cs3;C_rad/H2/Cs", + index = 146, + label = "C/H2/NonDeC;O_atom_triplet", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} +3 H 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (4220, 'cm^3/(mol*s)'), - n = 2.51, + A = (23900, 'cm^3/(mol*s)'), + n = 2.71, alpha = 0, - E0 = (8.06, 'kcal/mol'), + E0 = (2.106, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: secondary (b) + +Verified by Karma James + + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 14, - label = "C/H2/NonDeC;C_rad/H2/Cs", + index = 147, + label = "C/H/Cs3;O_atom_triplet", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (1540, 'cm^3/(mol*s)'), - n = 2.66, + A = (383000, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (10.1, 'kcal/mol'), + E0 = (1.14, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: tertiary (c) + +Verified by Karma James + + +This rate parameter actually comes from following new mechanism for PRF. + +https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/prf_2d_mech.txt + +Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 15, - label = "C/H3/Cs;C_rad/H2/Cs", + index = 148, + label = "C/H3/Cs;O_rad/NonDeO", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -581,113 +545,112 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (659, 'cm^3/(mol*s)'), - n = 2.71, + A = (2800000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (12.92, 'kcal/mol'), + E0 = (20.435, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: primary (a) +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 16, - label = "C/H/Cs3;C_methyl", + index = 149, + label = "C/H2/NonDeC;O_rad/NonDeO", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} +3 H 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (574000, 'cm^3/(mol*s)'), - n = 1.83, + A = (2800000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (6.94, 'kcal/mol'), + E0 = (17.686, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 17, - label = "C/H2/NonDeC;C_methyl", + index = 150, + label = "C/H/Cs3;O_rad/NonDeO", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (1450000.0, 'cm^3/(mol*s)'), - n = 1.77, + A = (2800000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (8.53, 'kcal/mol'), + E0 = (16.013, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: tertiary (c) + +Verified by Karma James """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 18, - label = "C/H3/Cs;C_methyl", + index = 151, + label = "C/H3/Cs;O_rad/NonDeC", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -698,74 +661,76 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (278000, 'cm^3/(mol*s)'), - n = 1.9, + A = (52700000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (11.05, 'kcal/mol'), + E0 = (7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 19, - label = "C_methane;C_methyl", + index = 152, + label = "C/H2/NonDeC;O_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (10100, 'cm^3/(mol*s)'), - n = 2.47, + A = (55000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (13.96, 'kcal/mol'), + E0 = (5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 20, - label = "C/H/Cs3;H_rad", + index = 153, + label = "C/H/Cs3;O_rad/NonDeC", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -776,140 +741,150 @@ """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (483000000.0, 'cm^3/(mol*s)'), - n = 1.54, + A = (19000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (2.98, 'kcal/mol'), + E0 = (2.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: tertiary (c) + +Verified by Karma James """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 21, - label = "C/H2/NonDeC;H_rad", + index = 154, + label = "C/H3/Cs;O2b", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} +4 H 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (130000000.0, 'cm^3/(mol*s)'), - n = 1.69, + A = (7000000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (4.78, 'kcal/mol'), + E0 = (50.76, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 22, - label = "C/H3/Cs;H_rad", + index = 155, + label = "C/H2/NonDeC;O2b", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (62800000.0, 'cm^3/(mol*s)'), - n = 1.75, + A = (7000000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (7.51, 'kcal/mol'), + E0 = (48.21, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 23, - label = "C_methane;H_rad", + index = 156, + label = "C/H/Cs3;O2b", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (30600000.0, 'cm^3/(mol*s)'), - n = 1.87, + A = (7000000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (10.59, 'kcal/mol'), + E0 = (46.06, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: tertiary (c) + +Verified by Karma James """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 24, - label = "H2;C_rad/H2/S", + index = 157, + label = "H2;O2b", group1 = """ 1 *1 H 0 {2,S} @@ -917,118 +892,101 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (0.008, 'cm^3/(mol*s)'), - n = 4.24, + A = (72500000000000.0, 'cm^3/(mol*s)', '*|/', 5), + n = 0, alpha = 0, - E0 = (13.1, 'kcal/mol'), + E0 = (56.64, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (800, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" - +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + O2 --> H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1091, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 3,2. + +Verified by Karma James + +pg. 1109: Discussion of evaluated data + +Recommended value computed using reverse rate and thermodynamics + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 24, - label = "O/H/NonDeC;H_rad", + index = 158, + label = "H2;Cd_pri_rad", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (870000000.0, 'cm^3/(mol*s)'), - n = 1.39, + A = (4730, 'cm^3/(mol*s)'), + n = 2.56, alpha = 0, - E0 = (10.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (5.03, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 3, + shortDesc = u"""Knyazev et al. [119] Transition state theory.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -ROH + H --> RO + H2 - -Verified by Karma James +[119] Knyazev, V.D; Bencsura, A.; Stoliarov, S.I.; Slagle, I.R. J. Phys. Chem. 1996, 100, 11346. +H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 9.45E+03), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 25, - label = "CO_pri;H_rad", + index = 159, + label = "H2;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (54800000.0, 'cm^3/(mol*s)'), - n = 1.82, + A = (11100, 'cm^3/(mol*s)'), + n = 2.48, alpha = 0, - E0 = (2.44, 'kcal/mol'), + E0 = (7.13, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (3500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 3, + shortDesc = u"""Mebel et al. [120] Transition state theory.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -HCHO + H --> HCO + H2 - -Verified by Karma James +[120] Mebel, A.M.; Morokuma, K.; Lin, M.C. J Chem. Phys. 1995, 103, 3440. +H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 25, - label = "H2;C_rad/H/CsS", + index = 160, + label = "H2;Cd_pri_rad", group1 = """ 1 *1 H 0 {2,S} @@ -1036,77 +994,74 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0143, 'cm^3/(mol*s)'), - n = 4.24, + A = (1580000000.0, 'cm^3/(mol*s)'), + n = 0.7, alpha = 0, - E0 = (13.1, 'kcal/mol'), + E0 = (5.11, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + rank = 3, + shortDesc = u"""Weissman et al. [121] Transition state theory.""", longDesc = u""" - +[121] Weissman, M.A.; Benson, S.W. J. Phys. Chem. 1988, 92, 4080. +H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 3.15E+09), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 26, - label = "CO/H/NonDe;H_rad", + index = 161, + label = "H2;Ct_rad/Ct", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 Ct 1 {2,T} +2 Ct 0 {1,T} """, kinetics = ArrheniusEP( - A = (80700000.0, 'cm^3/(mol*s)'), - n = 1.76, + A = (5400000000000.0, 'cm^3/(mol*s)', '*|/', 3.16), + n = 0, alpha = 0, - E0 = (0.67, 'kcal/mol'), + E0 = (2.17, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCHO + H --> RCO + H2 - -Verified by Karma James +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +H2 + C2H --> H + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 863 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - C2H Radical Reactions. + +Verified by Karma James + +pg.1013-1014: Discussion on evaluated data + +C2H+H2-->C2H2+H: Recommended rate coefficient is that reported by Koshi et al. Rate + +coefficient was computed for low temperatures, but extrapolation to higher temperatures +fits other reported data reasonably well. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 26, - label = "H2;C_rad/Cs2S", + index = 162, + label = "H2;Cb_rad", group1 = """ 1 *1 H 0 {2,S} @@ -1114,70 +1069,71 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (0.00576, 'cm^3/(mol*s)'), - n = 4.24, + A = (28600, 'cm^3/(mol*s)'), + n = 2.43, alpha = 0, - E0 = (12.8, 'kcal/mol'), + E0 = (6.28, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (5000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + rank = 3, + shortDesc = u"""Mebel et al. [122] Transition state theory.""", longDesc = u""" - +[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. +H2 + phenyl --> H + benzene C.D.W divided original rate expression by 2 ( from A = 5.71E+04), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 27, - label = "Cd/H2/NonDeC;H_rad", + index = 163, + label = "H2;CO_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (25300000.0, 'cm^3/(mol*s)'), - n = 1.98, + A = (900000, 'cm^3/(mol*s)', '*|/', 5), + n = 2, alpha = 0, - E0 = (11.78, 'kcal/mol'), + E0 = (17.83, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom. Primary vinylic {Cd/H2}""", + rank = 4, + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" - +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + HCO --> H + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,2. + +Verified by Karma James + +pg. 1147: Discussion of evaluated data + +Recommended value computed using reverse rate and thermodynamics + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 27, - label = "H2;Cd_rad/NonDeS", + index = 164, + label = "H2;CO_rad/NonDe", group1 = """ 1 *1 H 0 {2,S} @@ -1185,76 +1141,80 @@ """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0478, 'cm^3/(mol*s)'), - n = 4.24, + A = (2060000.0, 'cm^3/(mol*s)', '*|/', 3), + n = 1.82, alpha = 0, - E0 = (5.3, 'kcal/mol'), + E0 = (17.61, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -R2C=CH2 + H --> R2C=CH + H2 - -Verified by Karma James +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + CH3CO --> H + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 1229: Discussion on evaluated data + +No experimental data for forward rxn, at the time + +Reviewers noticed that k(H+HCHO=H2+HCO) / k(H+CH3CHO=H2+CH3CO) ~ 2, due to double the number of H atoms available + +Used 0.5*k(H+HCHO=H2+HCO) and equilibrium constant to compute recommended rate expression + +Verified by MRH on 10Aug2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 28, - label = "Cd/H2/NonDeC;H_rad", + index = 165, + label = "H2;O_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (4530, 'cm^3/(mol*s)'), - n = 2.43, + A = (910000000.0, 'cm^3/(mol*s)'), + n = 1.21, alpha = 0, - E0 = (8.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (4.71, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2400, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom. Ketene hydrogen {CCO/H2}""", + rank = 3, + shortDesc = u"""Isaacson [123] Transition state theory.""", longDesc = u""" - +[123] Isaacson, A.D. J. Chem. Phys. 1997, 107, 3832. +H2 + O2 --> H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +166. [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. + +H2 + CH3O --> H + CH3OH The calculated reverse rate constants are in good agreement with experiment. (This is -R1 in the paper) + +C.D.W divided original rate expression by 2, to get rate expression per H atom. + +Verified by Greg Magoon; maximum error of fitted expression from tabular data for forward rate constant, kr1 is 15% (cf. p. 3758) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 28, - label = "H2;C_rad/H/CdS", + index = 166, + label = "H2;O_rad/NonDeC", group1 = """ 1 *1 H 0 {2,S} @@ -1262,803 +1222,843 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0789, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0632, 'cm^3/(mol*s)'), + n = 4, alpha = 0, - E0 = (24.2, 'kcal/mol'), + E0 = (4.91, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + rank = 2, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 29, - label = "Cd/H2/NonDeC;H_rad", + index = 167, + label = "C_methane;O2b", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} 4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (14600000.0, 'cm^3/(mol*s)'), - n = 2.09, + A = (9925000000000.0, 'cm^3/(mol*s)', '*|/', 10), + n = 0, alpha = 0, - E0 = (5.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (56.83, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom. Allene hydrogen {Cd/H2/Ca}""", + rank = 4, + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" - +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH4 + O2 --> CH3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. + +Verified by Karma James + +pg.483: Discussion on evaluated data + +O2+CH4 --> HO2+CH3: Recommended data based on experimental value for CH2O + O2 --> + +HO2 + HCO. Assumes equal A factor per C-H bond and Ea = deltaH. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 29, - label = "H2;C_rad/CdCsS", + index = 168, + label = "C_methane;C_rad/H2/Cs", group1 = """ -1 *1 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} +2 H 0 {1,S} +3 H 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00997, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0216, 'cm^3/(mol*s)', '*|/', 2), + n = 4.14, alpha = 0, - E0 = (24.2, 'kcal/mol'), + E0 = (12.56, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + C2H5 --> CH3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 1177: Discussion on evaluated data + +No experimental data for forward rxn, at the time + +Recommended data from reverse rate and equilibrium constant + +Verified by MRH on 10Aug2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 30, - label = "Cd/H/NonDeC;H_rad", + index = 169, + label = "C_methane;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (29800000.0, 'cm^3/(mol*s)'), - n = 1.95, + A = (0.000181, 'cm^3/(mol*s)', '*|/', 2), + n = 4.4, alpha = 0, - E0 = (8.65, 'kcal/mol'), + E0 = (10.79, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang et al. [91] literature review.""", longDesc = u""" - +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH4 + iso-C3H7 --> CH3 + C3H8 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,10. + +Verified by Karma James + +pg. 935: Discussion on evaluated data + +Entry 42,10: No data available at the time. Author recommends rate coefficient + +expression based on reverse rate and equilibrium constant. +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 30, - label = "H2;C_rad/H/CtS", + index = 170, + label = "C_methane;Ct_rad/Ct", group1 = """ -1 *1 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 Ct 1 {2,T} +2 Ct 0 {1,T} """, kinetics = ArrheniusEP( - A = (0.0469, 'cm^3/(mol*s)'), - n = 4.24, + A = (453000000000.0, 'cm^3/(mol*s)', '*|/', 10), + n = 0, alpha = 0, - E0 = (22.7, 'kcal/mol'), + E0 = (0.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCH=CR2 + H --> RC=CR2 + H2 - -Verified by Karma James +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + C2H --> CH3 + C2H2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,10. + +Verified by Karma James + +pg. 1220: Discussion of evaluated data + +Recommended data is expression given by Brown and Laufer (1981). + +They computed the pre-exponential factor by the bond energy-bond order (BEBO) method + +and combined that with experimental k at room temperature to yield Arrhenius expression +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 31, - label = "C/H3/Cd;H_rad", + index = 171, + label = "C_methane;Cb_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (433000, 'cm^3/(mol*s)'), - n = 2.38, + A = (500000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (8.6, 'kcal/mol'), + Tmin = (560, 'K'), + Tmax = (1410, 'K'), ), - reference = None, - referenceType = "", rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + shortDesc = u"""Heckmann et al. [124]""", longDesc = u""" - +[124] Heckmann, E.; Hippler, H. Troe, J. Sypm. Int. Combust. Proc. 1996, 26, 543. +Absolute value measured directly (excitation technique: thermal, analytical technique: vis-UV absorption) CH4 + phenyl --> benzene + +C.D.W divided original rate expression by 4, to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 31, - label = "H2;C_rad/CtCsS", + index = 172, + label = "C_methane;CO_pri_rad", group1 = """ -1 *1 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.192, 'cm^3/(mol*s)'), - n = 4.24, + A = (1820, 'cm^3/(mol*s)', '*|/', 5), + n = 2.85, alpha = 0, - E0 = (23.5, 'kcal/mol'), + E0 = (22.46, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -R2C=CRCH3 + H --> R2C=CRCH2 + H2 - -Verified by Karma James +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + HCO --> CH3 + CH2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,10. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data computed using reverse rate and equilibrium constant + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 32, - label = "C/H2/OneDeC;H_rad", + index = 173, + label = "C_methane;CO_rad/NonDe", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} """, kinetics = ArrheniusEP( - A = (699000, 'cm^3/(mol*s)'), - n = 2.36, + A = (543, 'cm^3/(mol*s)', '*|/', 5), + n = 2.88, alpha = 0, - E0 = (1.11, 'kcal/mol'), + E0 = (21.46, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom. Primary allylic hydrogen {C/Cd/C/H2}""", + rank = 4, + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RR2C=CRCH2R + H --> R2C=CRCHR + H2 - -Verified by Karma James +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + CH3CO --> CH3 + CH3CHO C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,10. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended number computed from reverse rate and equilibrium constant + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 33, - label = "C/H2/OneDeC;H_rad", + index = 174, + label = "C_methane;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (77900000.0, 'cm^3/(mol*s)'), - n = 1.78, + A = (0.385, 'cm^3/(mol*s)'), + n = 3.95, alpha = 0, - E0 = (2.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (0.55, 'kcal/mol'), + Tmin = (223, 'K'), + Tmax = (2400, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom. Primary propergylic {C/Ct/C/H2}""", + rank = 3, + shortDesc = u"""Melissas and Truhlar [125] Transition state theory.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCCCH2R + H --> RCCCHR + H2 - -Verified by Karma James +[125] Melissas, V.S.; Truhlar, D.G. J. Chem. Phys. 1993,99,1010. +CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 34, - label = "C/H/Cs2;H_rad", + index = 175, + label = "C_methane;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (3020000.0, 'cm^3/(mol*s)'), - n = 2.16, + A = (3930000.0, 'cm^3/(mol*s)', '*|/', 1.41), + n = 1.83, alpha = 0, - E0 = (-0.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (2.78, 'kcal/mol'), + Tmin = (240, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom. Secondary allylic hydrogen {C/Cd/C2/H}""", + rank = 4, + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -R2C=CRCHR2 + H --> R2C=CRCR2 + H2 - -Verified by Karma James +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.571-572: Discussion on evaluated data + +OH+CH4 --> H2O+CH3: "The preferred value of k is that obtained experimentally by + +Madronich and Felder which predicts very precisely the data obtained between +240 and 2000K." +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 35, - label = "C/H/Cs2;H_rad", + index = 176, + label = "C_methane;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (121000000.0, 'cm^3/(mol*s)'), - n = 1.72, + A = (25500000.0, 'cm^3/(mol*s)'), + n = 1.6, alpha = 0, - E0 = (-0.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (3.12, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (1510, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom. Secondary propergylic {C/Ct/C2/H}""", + rank = 3, + shortDesc = u"""Cohen et al. [101] Transition state theory.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCCCHR2 + H --> RCCCR2 + H2 - -Verified by Karma James +[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. +CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 36, - label = "C/H2/TwoDe;H_rad", + index = 177, + label = "C_methane;O_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 {Cd,Ct,CO,Cb,CS} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (7090, 'cm^3/(mol*s)'), - n = 2.85, + A = (0.000155, 'cm^3/(mol*s)'), + n = 5, alpha = 0, - E0 = (-1.9, 'kcal/mol'), + E0 = (5.58, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -R2C=CH-CH2-CH=CR2 + H --> R2C=CH-CH-CH=CR2 + H2 - -Verified by Karma James +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper) + +C.D.W divided original rate expression by 4 ( from A= 1.51E+09), to get rate expression per H atom. + +Verified by Greg Magoon; cf. reverse reaction, #261, below """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 37, - label = "Cd/H/OneDe;H_rad", + index = 178, + label = "C_methane;O_rad/NonDeO", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (193000000.0, 'cm^3/(mol*s)'), - n = 1.74, + A = (45300000000.0, 'cm^3/(mol*s)', '*|/', 5), + n = 0, alpha = 0, - E0 = (10.28, 'kcal/mol'), + E0 = (18.58, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom. Dienylic {Cd/Cd/H}""", + rank = 4, + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -R2C=CRCH=CR2 + H --> R2C=CRC=CR2 + H2 - -Verified by Karma James +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + HO2 --> CH3 + H2O2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1093, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 10,7. + +Verified by Karma James + +pg. 1131: Discussion on evaluated data + +Recommended data is based on expression for HO2 attach on alkanes (Walker) + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 38, - label = "Cd/H/OneDe;H_rad", + index = 179, + label = "C/H3/Cs;O2b", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (2180000.0, 'cm^3/(mol*s)'), - n = 2.4, + A = (10050000000000.0, 'cm^3/(mol*s)', '*|/', 10), + n = 0, alpha = 0, - E0 = (6.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (51.87, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom. Eneynic {Cd/Ct/H}""", + rank = 4, + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCC-CH=CR2 + H --> RCC-C=CR2 + H2 - -Verified by Karma James +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +C2H6 + O2 --> C2H5 + HO2 C.D.W divided original rate expression by 6, to get rate expression per H atom. + +pg 417 Evaluated Kinetic Data for Combustion Modelling Table 1. Bimolecular reactions - O2 Reactions. (The value for E0 does not + +match the value in the reference, E0 RMG = 1.87; E0 Reference = 51.86) + +Verified by Karma James + +pg.484: Discussion on evaluated data + +O2+C2H6 --> HO2+C2H5: "The value given in the Walker review has been modified slightly + +to allow for the higher heat of formation of the C2H5 radical now recommended +and for an assumed equal A factor per C-H bond in CH2O+O2 and C2H6+O2." +*** NOTE: MRH agrees with KJ on discrepancy in RMG-stored E0. MRH is changing the value + +of E0 in RMG from 1.87 kcal/mol to 51.87 kcal/mol. *** +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 39, - label = "Ct/H/NonDeC;H_rad", + index = 180, + label = "C/H3/Cs;Ct_rad/Ct", group1 = """ -1 *1 Ct 0 {2,S} {3,T} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,T} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 Ct 1 {2,T} +2 Ct 0 {1,T} """, kinetics = ArrheniusEP( - A = (165000000.0, 'cm^3/(mol*s)'), - n = 1.85, + A = (602000000000.0, 'cm^3/(mol*s)', '*|/', 3), + n = 0, alpha = 0, - E0 = (26.52, 'kcal/mol'), + E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCCH + H --> RCC + H2 - -NOTE: There was a discrepancy in the rate values. The published values were: A = 1.30E+08, n = 1.88, - -E0 = 1.34E+04 - -RMG values: A=1.65E+08, n=1.85, E0= 26.52. - -Verified by Karma James +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + C2H --> C2H5 + C2H2 C.D.W divided original rate expression by 6, to get rate expression per H atom. + +pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,11. + +Verified by Karma James + +pg. 1221: Discussion on evaluated data + +Recommended data is based on expression given by Brown and Laufer (1981). + +Brown and Laufer calculated pre-exponential factor by BEBO method and +combined calculation with experimental measurement of k at room temperature. +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 40, - label = "C/H3/Ct;H_rad", + index = 181, + label = "C/H3/Cs;Cb_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 Ct 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (27000000.0, 'cm^3/(mol*s)'), - n = 1.91, + A = (34800000000.0, 'cm^3/(mol*s)', '*|/', 2.35), + n = 0, alpha = 0, - E0 = (5.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (4.44, 'kcal/mol', '+|-', 0.18), + Tmin = (565, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + shortDesc = u"""Park et al. [126]""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCCCH3 + H --> RCCCH2 + H2 - -Verified by Karma James +[126] Park, J.; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 64. +Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. + +Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3. The cavity ringdown spectroscopy and/or mass spectroscopy + +have been used to monitor reactant and/or products. C2H6 + phenyl --> C2H5 + benzene. + +C.D.W divided original rate expression by 6 ( from A= 2.09E+11), to get rate expression per H atom. Original delta A = 2.0E+10. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 41, - label = "Cd/H/NonDeO;H_rad", + index = 182, + label = "C/H3/Cs;CO_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 O 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (9670000000.0, 'cm^3/(mol*s)'), - n = 1.23, + A = (7820, 'cm^3/(mol*s)', '*|/', 5), + n = 2.72, alpha = 0, - E0 = (11.69, 'kcal/mol'), + E0 = (18.24, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + HCO --> C2H5 + CH2O C.D.W divided original rate expression by 6(from A = 4.69E+04), to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,11. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data computed from reverse rate and equilibrium constant + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 42, - label = "O/H/OneDe;H_rad", + index = 183, + label = "C/H3/Cs;CO_rad/NonDe", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} """, kinetics = ArrheniusEP( - A = (130000000000.0, 'cm^3/(mol*s)'), - n = 0.82, + A = (3020, 'cm^3/(mol*s)', '*|/', 5), + n = 2.75, alpha = 0, - E0 = (7.75, 'kcal/mol'), + E0 = (17.53, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + CH3CO --> C2H5 + CH3CHO C.D.W divided original rate expression by 6(from A = 1.81E+04), to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,11. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended data computed using rate of C2H5+CH2O divided by 2 (since only one O=C-H + +hydrogen is present in CH3CHO) and equilibrium constant +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 43, - label = "Cd/H2/NonDeC;C_methyl", + index = 184, + label = "C/H3/Cs;O_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} +1 *3 O 1 {2,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (3240, 'cm^3/(mol*s)'), - n = 2.58, + A = (1200000.0, 'cm^3/(mol*s)', '*|/', 1.41), + n = 2, alpha = 0, - E0 = (14.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (0.86, 'kcal/mol'), + Tmin = (250, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +C2H6 + OH --> C2H5 + H2O C.D.W divided original rate expression by 6, to get rate expression per H atom. + +pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.589-590: Discussion on evaluated data + +OH+C2H6 --> H2O+C2H5: "The preferred value of k is almost indistinguishable from the + +value obtained by Cohen from transition state calculations carried out for +temperatures between 300 and 2000K." +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 44, - label = "C/H3/Cd;C_methyl", + index = 185, + label = "C/H3/CO;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 Cd 0 {1,S} +5 CO 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} +1 *3 O 1 {2,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (80.4, 'cm^3/(mol*s)'), - n = 2.92, + A = (517000, 'cm^3/(mol*s)'), + n = 2.2, alpha = 0, - E0 = (7.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1, 'kcal/mol'), + Tmin = (295, 'K'), + Tmax = (600, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 3, + shortDesc = u"""Taylor et al. [127] Transition state theory.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. +CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) + +C.D.W divided original rate expression by 3(from A = 1.55E+06), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 45, - label = "O/H/NonDeC;C_methyl", + index = 186, + label = "C/H3/O;C_methyl", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 O 0 {1,S} """, group2 = """ @@ -2068,352 +2068,397 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (254000, 'cm^3/(mol*s)'), - n = 1.89, + A = (0.000205, 'cm^3/(mol*s)'), + n = 4.9, alpha = 0, - E0 = (8.97, 'kcal/mol'), + E0 = (6.72, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper) + +C.D.W divided original rate expression by 3 ( from A= 8.43E+08), to get rate expression per H atom. + +Verified by Greg Magoon """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 46, - label = "CO/H/NonDe;C_methyl", + index = 187, + label = "C/H3/O;O_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 O 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} +1 *3 O 1 {2,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (29200, 'cm^3/(mol*s)'), - n = 2.29, + A = (8140, 'cm^3/(mol*s)'), + n = 2.8, alpha = 0, - E0 = (5.44, 'kcal/mol'), + E0 = (-0.42, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper) + +C.D.W divided original rate expression by 3 ( from A= 2.11E+11), to get rate expression per H atom. + +Verified by Greg Magoon +**Note that R2 from this paper appears to be missing from the RMG library, so I have added it as 1001** """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 47, - label = "O/H/OneDe;C_methyl", + index = 188, + label = "C/H2/NonDeC;O2b", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (90700, 'cm^3/(mol*s)'), - n = 2.04, + A = (19850000000000.0, 'cm^3/(mol*s)', '*|/', 10), + n = 0, alpha = 0, - E0 = (10.85, 'kcal/mol'), + E0 = (47.69, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom. Olefinic alcohol {O/Cd/H}""", + rank = 4, + shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + O2 --> iso-C3H7 + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,3. + +//NOTE: For A value, Database value = 1.985E+13 and Reference value = 1.65E+13 + +Verified by Karma James + +NOTE: MRH computed Reference A value of 1.99E+13 (11Aug2009) + +pg. 899: Discussion on evaluated data + +Entry 40,3 (b): No data available at the time. The author "estimates" the rate + +coefficient expressions (no indication of how). +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 48, - label = "O/H/OneDe;H_rad", + index = 189, + label = "C/H2/NonDeC;CH2_triplet", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 2T {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (330000000.0, 'cm^3/(mol*s)'), - n = 1.56, + A = (0.755, 'cm^3/(mol*s)', '*|/', 10), + n = 3.46, alpha = 0, - E0 = (13.94, 'kcal/mol'), + E0 = (7.47, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom. Acid O-H {O/CO/H}""", + rank = 4, + shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCOOOH + H --> RCOOO + H2 - -Verified by Karma James +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH2 --> iso-C3H7 + CH3 C.D.W divided original rate expression by 2(from A = 1.51), to get rate expression per H atom. + +pg 892, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,26. +Verified by Karma James + +pg. 910: Discussion on evaluated data + +Entry 40,26 (b): No data available at the time. Author estimates the rate coefficient + +expression as that of CH3+C3H8=i-C3H7+CH4. +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 49, - label = "CO/H/NonDe;C_methyl", + index = 190, + label = "C/H2/NonDeC;O_atom_triplet", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (4530, 'cm^3/(mol*s)'), - n = 2.43, + A = (23900, 'cm^3/(mol*s)', '*|/', 2), + n = 2.71, alpha = 0, - E0 = (8.85, 'kcal/mol'), + E0 = (2.11, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Sumathy CBS-Q calculations. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + O --> iso-C3H7 + OH C.D.W divided original rate expression by 2(from A = 4.77E+04), to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,5. + +Verified by Karma James + +pg. 901: Discussion on evaluated data + +Entry 40,5 (b): The author notes "considerable scatter" among the existing data. The + +author computed Arrhenius A and n parameters using a BEBO calculation and performed +a "fit" on the data reported by Herron and Huie to obtain the Arrhenius E. This +rate coefficient expression is stated to fit 3 (of the 5) raw data reported. +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 50, - label = "C_methane;C_methyl", + index = 191, + label = "C/H2/NonDeC;C_rad/H2/O", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} +4 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (60300000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (30.2, 'cm^3/(mol*s)', '*|/', 5), + n = 2.95, alpha = 0, - E0 = (19, 'kcal/mol'), + E0 = (11.98, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -Same reaction as #19. - -Saeys, M.; Reyniers, M.-F.; Marin, G.B.; Van Speybroeck, V.; Waroquier, M. J. Phys. Chem. A 2003, 107, 9147 - 9159. - -CH3 + CH4 --> CH4 + CH3 - -pg 9156 Table 6: Calculated and Experimental Activation Energies(kJ/mol) at 0 K, deltaE (0 k), - -for Three Families of Radical Reactions from Various Levels of Theory. - -From reference: E0 = 71.0/4.185 = 16.97, @ 0 K, from database: E0 = 19.0 @ 300 - 1500 K - -Experimental values from reference @ 0 K = 55.4 kJ/mol, 60.7 kJ/mol, 61.9 kJ/mol +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH2OH --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2(from A = 6.03E+01), to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 910: Discussion on evaluated data + +Entry 40,39 (b) + +No experimental data, at the time + +Recommended value for C3H8+CH2OH-->n-C3H7+CH3OH comes from rate for C2H6+CH2OH-->C2H5+CH3OH + +No discussion on where rate for C3H8+CH2OH-->i-C3H7+CH3OH comes from: + +A is ~ factor of 3 smaller (6 hydrogens vs 2 ... seems reasonable to MRH) +E is 1 kcal/mol smaller (more stable to form secondary radical than primary) +Verified by MRH on 10Aug2009 + +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 51, - label = "C/H3/Cs;C_methyl", + index = 192, + label = "C/H2/NonDeC;Cd_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} 3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (280000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (510, 'cm^3/(mol*s)', '*|/', 10), + n = 3.1, alpha = 0, - E0 = (16.1, 'kcal/mol'), + E0 = (8.82, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + C2H3 --> iso-C3H7 + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,19. + +Verified by Karma James + +pg. 906: Discussion on evaluated data + +Entry 40,19 (b): No data available at the time. The author recommends the rate coefficient + +expression of C2H3+C2H6=C2H5+C2H4 for the rxn C2H3+C3H8=n-C3H7+C2H4. The author +assumes the ratio of secondary-to-primary H-atom abstraction for the rxn CH3+C3H8 +to obtain the recommended rate coefficient expression. +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 52, - label = "C/H3/Cs;C_methyl", + index = 193, + label = "C/H2/NonDeC;Ct_rad/Ct", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 Ct 1 {2,T} +2 Ct 0 {1,T} """, kinetics = ArrheniusEP( - A = (61500000000000.0, 'cm^3/(mol*s)'), + A = (605000000000.0, 'cm^3/(mol*s)', '*|/', 3), n = 0, alpha = 0, - E0 = (15.9, 'kcal/mol'), + E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + C2H --> iso-C3H7 + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,21. + +Verified by Karma James + +pg. 906-907: Discussion on evaluated data + +Entry 40,21 (b): No data available at the time. The author recommends the rate coefficient + +of C2H6+C2H=C2H2+C2H5 for the rxn C3H8+C2H=C2H2+n-C3H7. Due to the high exothermicity +of the rxn, the author assumes the H-atom abstraction rxn is limited to the number +of H-atoms available, thus recommedning a rate coefficient equal to one-third that +recommended for C3H8+C2H=C2H2+n-C3H7. +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 53, - label = "C/H3/Cs;C_methyl", + index = 194, + label = "C/H2/NonDeC;CO_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} 3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (7710000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (5400000.0, 'cm^3/(mol*s)', '*|/', 3), + n = 1.9, alpha = 0, - E0 = (13.5, 'kcal/mol'), + E0 = (17.01, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + HCO --> iso-C3H7 + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,15. + +Verified by Karma James + +pg. 904: Discussion on evaluated data + +Entry 40,15 (b): No data available at the time. The author recommends a rate coefficient + +expression based on the reverse rxn (note: the author uses the rate of the rxn +n-C3H7+CH2O=HCO+C3H8 instead of i-C3H7+CH2O=HCO+C3H8) and equilibrium constant. +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 54, - label = "C/H2/NonDeC;C_methyl", + index = 195, + label = "C/H2/NonDeC;CO_rad/NonDe", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -2424,113 +2469,125 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} """, kinetics = ArrheniusEP( - A = (50200000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2650000.0, 'cm^3/(mol*s)', '*|/', 3), + n = 2, alpha = 0, - E0 = (13.7, 'kcal/mol'), + E0 = (16.24, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH3CO --> iso-C3H7 + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,22. + +Verified by Karma James + +pg. 907: Discussion on evaluated data + +Entry 40,22 (b): No data available at the time. The author recommends a rate coefficient + +expression based on the equilibrium constant and the reverse rate (note: the author +estimates this reverse rate using the suggestions of Kerr, J.A. and Trotman-Dickenson, A.F.). +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 55, - label = "C/H/Cs3;C_methyl", + index = 196, + label = "C/H2/NonDeC;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} +3 H 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} +1 *3 O 1 {2,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (50200000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3950000.0, 'cm^3/(mol*s)'), + n = 1.9, alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (0.16, 'kcal/mol'), + Tmin = (295, 'K'), + Tmax = (1220, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""Cohen et al. [101] Transition state theory.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. +C3H8 + OH --> iso-C3H7 + H20 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +Not yet checked """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 55, - label = "C_methane;C_rad/H2/S", + index = 197, + label = "C/H2/NonDeC;O_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00452, 'cm^3/(mol*s)'), - n = 4.24, + A = (72500000000.0, 'cm^3/(mol*s)', '*|/', 5), + n = 0, alpha = 0, - E0 = (15.8, 'kcal/mol'), + E0 = (4.57, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" - +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH3O --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,24. + +Verified by Karma James + +pg. 908: Discussion on evaluated data + +Entry 40,24 (b): The author assumes the Arrhenius A parameter should follow: + +A(C3H8+CH3O=CH3OH+n-C3H7) / A(C3H8+CH3O=CH3OH+i-C3H7) = 3 +The author also demands that the recommended data fit both sets of experiments +reported. These assumptions (plus one unwritten one, as we still have 3 +unknown parameters [A1, E1, E2 ... A2=f(A1)]) produce the reported rate +coefficient expression. +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 56, - label = "C/H/Cs3;C_methyl", + index = 198, + label = "C/H/Cs3;O2b", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -2541,587 +2598,698 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (44200000000000.0, 'cm^3/(mol*s)'), + A = (39700000000000.0, 'cm^3/(mol*s)', '*|/', 3), n = 0, alpha = 0, - E0 = (11.3, 'kcal/mol'), + E0 = (43.92, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + O2 --> tert-C4H9 + HO2 + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,3. + +Verified by Karma James + +pg.14: Discussion on evaluated data + +Entry 43,3(b): No direct measurements at the time. A review article reported a rate + +coefficient expression for iC4H10+O2-->tC4H9+HO2. An experiment performed by +Baldwin, Drewery, and Walker reported a rate coefficient expression for O2 abstracting +a tertiary H-atom from 2,3-dimethylbutane. The experiment's value matched well +with the review's value, so Tsang recommended the review's value. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 56, - label = "C_methane;C_rad/H/CsS", + index = 199, + label = "C/H/Cs3;O_atom_triplet", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (0.00807, 'cm^3/(mol*s)'), - n = 4.24, + A = (157000, 'cm^3/(mol*s)', '*|/', 2), + n = 2.5, alpha = 0, - E0 = (15.8, 'kcal/mol'), + E0 = (1.11, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" - +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + O --> tert-C4H9 + OH + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,5. + +Verified by Karma James + +pg.15: Discussion on evaluated data + +Entry 43,5(b): Michael et al. reported the rate coefficient expression for iC4H10+O=OH+C4H9 isomer. + +Tsang subtracted from this expression the contributions from iC4H10+O=OH+iC4H9 (What +rate expression was used? The one recommended here?) to obtain an expression for +iC4H10+O=OH+tC4H9. Tsang then adjusted the rate expression such that the A-factor's +temperature dependence was 2.5 (was this 2.5 based on the review by Cohen and Westberg?). +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 57, - label = "C/H3/Cd;C_methyl", + index = 200, + label = "C/H/Cs3;CH2_triplet", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 2T {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (26200000000000.0, 'cm^3/(mol*s)'), + A = (1090000000000.0, 'cm^3/(mol*s)', '*|/', 5), n = 0, alpha = 0, - E0 = (12.3, 'kcal/mol'), + E0 = (4.91, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" - +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + CH2 --> tert-C4H9 + CH3 + +pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,25. + +Verified by Karma James + +pg.23-24: Discussion on evaluated data + +Entry 43,25(b): Tsang recommends the rate coefficient expression reported by Bohland et al. + +Tsang notes that the rate for CH2_triplet abstracting a H-atom is faster than +the recommended value for CH3 abstracting a H-atom. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 57, - label = "C_methane;C_rad/Cs2S", + index = 201, + label = "C/H/Cs3;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00326, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.904, 'cm^3/(mol*s)', '*|/', 5), + n = 3.46, alpha = 0, - E0 = (15.6, 'kcal/mol'), + E0 = (2.6, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4 + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,19. + +Verified by Karma James + +pg.20: Discussion on evaluated data + +Entry 43,19(b): No data available at the time. Author recommends rate coefficient expression + +based on the rxn CH3+iC4H10=CH4+tC4H9: same Arrhenius A and n parameters, Ea decreased +by 8.5 kJ/mol. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 58, - label = "C/H2/OneDeC;C_methyl", + index = 202, + label = "C/H/Cs3;Ct_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 Ct 1 {2,T} +2 Ct 0 {1,T} """, kinetics = ArrheniusEP( - A = (27300000000000.0, 'cm^3/(mol*s)'), + A = (662000000000.0, 'cm^3/(mol*s)', '*|/', 3), n = 0, alpha = 0, - E0 = (10.4, 'kcal/mol'), + E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + C2H --> tert-C4H9 + C2H2 + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,21. + +Verified by Karma James + +pg.21: Discussion on evaluated data + +Entry 43,21(b): No data available at the time. For the rxn iC4H10+C2H=C2H2+iC4H9, author + +recommends 1.5x the rate of the rxn C2H6+C2H=C2H2+C2H5 (9 vs. 6 primary H-atoms). +The author then recommends a rate coefficient for iC4H10+C2H=C2H2+tC4H9 that appears +to be 1/9 the rate of iC4H10+C2H=C2H2+iC4H9 (9 vs. 1 H-atom). +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 58, - label = "C_methane;Cd_rad/NonDeS", + index = 203, + label = "C/H/Cs3;CO_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +2 O 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.027, 'cm^3/(mol*s)'), - n = 4.24, + A = (34300, 'cm^3/(mol*s)', '*|/', 5), + n = 2.5, alpha = 0, - E0 = (8, 'kcal/mol'), + E0 = (13.51, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" - +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + HCO --> tert-C4H9 + CH2O + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,15. + +Verified by Karma James + +pg.18: Discussion on evaluated data + +Entry 43,15(b): No data available at the time. For the rxn iC4H10+HCO=CH2O+iC4H9, author + +recommends 1.5x the rate of the rxn C3H8+HCO+CH2O+nC3H7 (9 vs. 6 primary H-atoms). +The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the +rate coefficient of iC4H10+HCO=CH2O+iC4H9, with the A factor divided by 9 (9 vs. 1 +H-atoms) and the Ea decreased by 20 kJ/mol. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 59, - label = "C/H/Cs2;C_methyl", + index = 204, + label = "C/H/Cs3;CO_rad/NonDe", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} """, kinetics = ArrheniusEP( - A = (27300000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (34300, 'cm^3/(mol*s)', '*|/', 10), + n = 2.5, alpha = 0, - E0 = (8.9, 'kcal/mol'), + E0 = (13.51, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,22. + +Verified by Karma James + +pg.21: Discussion on evaluated data + +Entry 43,22(b): No data available at the time. Author recommends rate coefficient expression + +based on the rxn iC4H10+HCO=CH2O+tC4H9. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 59, - label = "C_methane;C_rad/H/CdS", + index = 205, + label = "C/H/Cs3;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0446, 'cm^3/(mol*s)'), - n = 4.24, + A = (2570000.0, 'cm^3/(mol*s)'), + n = 1.9, alpha = 0, - E0 = (26.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1.45, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (1150, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + rank = 3, + shortDesc = u"""Cohen et al. [101] Transition state theory.""", longDesc = u""" - +[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. +Iso-C4H10 + OH --> tert-C4H9 + H2O + +Not yet checked """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 60, - label = "C/H2/TwoDe;C_methyl", + index = 206, + label = "C/H/Cs3;O_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 {Cd,Ct,CO,Cb,CS} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (75400000000000.0, 'cm^3/(mol*s)'), + A = (22900000000.0, 'cm^3/(mol*s)', '*|/', 10), n = 0, alpha = 0, - E0 = (8.1, 'kcal/mol'), + E0 = (2.88, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + CH3O --> tert-C4H9 + CH3OH + +pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,24. + +Verified by Karma James + +pg.22: Discussion on evaluated data + +Entry 43,24(b): A study by Berces and Trotman-Dickenson reported a rate coefficient + +for the rxn iC4H10+CH3O=CH3OH+C4H9 isomer. Tsang used the rate coefficient for +the rxn CH3O+C(CH3)4=CH3OH+H2C*-C(CH3)3 determined by Shaw and Trotman-Dickenson +as a characteristic for CH3O+primary H-atom abstraction to recommend a rate coefficient +for iC4H10+CH3O=CH3OH+iC4H9. This rate expression was subtracted from the rate +coefficient reported by Berces and Trotman-Dickenson to yield the rate coefficient +for iC4H10+CH3O=CH3OH+tC4H9. Lastly, the pre-exponential factor was cut in half, +due to Tsang's correcting an arithmetic error by Kerr and Parsonage (perhaps this +work was referenced in the Berces and Trotman-Dickenson study?) +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 60, - label = "C_methane;C_rad/CdCsS", + index = 207, + label = "Cd/H2/NonDeC;O2b", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (0.00564, 'cm^3/(mol*s)'), - n = 4.24, + A = (17920000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (26.9, 'kcal/mol'), + E0 = (60.01, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Hua, Ruscic, and Wang 2005, transition state theory.""", longDesc = u""" - +FORMER RATES +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H4 + O2 --> C2H3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,3. + +Verified by Karma James + +pg. 1184: Discussion on evaluated data + +Recommended data follows Walker's estimates for O2+alkane + +Note: The authors note that a lower lying channel, involving addition and +rearrangement prior to decomposition, may exist. +MRH 28-Aug-2009 + + +CURRENT RATES +Hua, H.; B. Ruscic; B. Wang. Chemical Physics 2005, 311, 335-341. +C2H4 + O2 --> C2H3 + HO2. + +Divided rate expression by 4 to get the rate expression per H atom. See page 338. +Overall, this agrees with the earlier rate that we used. +JDM 15-Jun-2010. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 61, - label = "C/H/Cs;C_methyl", + index = 209, + label = "Cd/H2/NonDeC;O_atom_triplet", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (9320000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3780000.0, 'cm^3/(mol*s)'), + n = 1.91, alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (3.74, 'kcal/mol'), + Tmin = (290, 'K'), + Tmax = (1510, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""Mahmud et al. [128] Transition state theory""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[128] Mahmud, K.; Marshall, P.; Fontijn, A. J Phys. Chem. 1987, 91, `568. +C2H4 + O --> C2H3 + OH C.D.W divided original rate expression by 4(from A= 1.51E+07), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 61, - label = "C_methane;C_rad/H/CtS", + index = 210, + label = "Cd/H2/NonDeC;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0265, 'cm^3/(mol*s)'), - n = 4.24, + A = (158, 'cm^3/(mol*s)', '*|/', 10), + n = 3.13, alpha = 0, - E0 = (25.5, 'kcal/mol'), + E0 = (18, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" - +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H4 + C2H5 --> C2H3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,17. + +Verified by Karma James + +pgs. 1191-1192: Discussion on evaluated data + +Recommended data based on study performed by Halstead and Quinn + +Tsang fit the data against BEBO calculations (to attain the Arrhenius A, n) +and manually adjusted the E. +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 62, - label = "C/H3/Cb;C_methyl", + index = 211, + label = "Cd/H2/NonDeC;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cb 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} +1 *3 O 1 {2,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (4900000000000.0, 'cm^3/(mol*s)'), + A = (5130000000000.0, 'cm^3/(mol*s)', '*|/', 3.16), n = 0, alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), + E0 = (5.94, 'kcal/mol'), + Tmin = (650, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +C2H4 + OH --> C2H3 + H2O C.D.W divided original rate expression by 4(from A= 2.05E+13), to get rate expression per H atom. + +pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.586-587: Discussion on evaluated data + +OH+C2H4 --> H2O+C2H3: Recommended rate taken from expression reported by Tully (1988). + +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 62, - label = "C_methane;C_rad/CtCsS", + index = 212, + label = "Cd/H/NonDeC;O_atom_triplet", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (0.108, 'cm^3/(mol*s)'), - n = 4.24, + A = (60200000000.0, 'cm^3/(mol*s)', '*|/', 3), + n = 0.7, alpha = 0, - E0 = (26.2, 'kcal/mol'), + E0 = (7.63, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs CBS-QB3""", + shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" - +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + O --> CH3C=CH2 + OH + +pg 233-234: Discussion on evaluated data + +Verified by MRH on 6Aug2009 + +Entry 46,5(f): No measurements on H-atom abstraction rxns. Recommended rate coefficient + +is computed as follows: + +The rate of O + C3H6 --> OH + H2C=CH-*CH2 is computed using the expression: +[k(O+C2H6-->C2H5+HO)/k(OH+C2H6-->C2H5+H2O)] * k(OH+C3H6-->H2C=CH-*CH2+H2O). +The author uses this expression because he notes that OH and O H-atom abstraction +rxns generally follow the same trend. The O+C2H6, OH+C2H6, and OH+C3H6 +are from other Tsang review articles. +The rate of O+C3H6 --> OH+CH3C=CH2 is computed by adjusting the O+C3H6 --> OH+H2C=CH-*CH2 +rate coefficient: increasing the Ea/R by 880 Kelvin and multiplying the A +by ~0.345; these values come from the relative difference between the rxns +OH+C3H6 --> H2O+H2C=CH-*CH2 and OH+C3H6 --> H2O+CH3C=CH2 +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 63, - label = "C/H2/OneDeC;C_methyl", + index = 213, + label = "Cd/H/NonDeC;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (17000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (409000, 'cm^3/(mol*s)', '*|/', 4), + n = 2.5, alpha = 0, - E0 = (11.8, 'kcal/mol'), + E0 = (9.79, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + H --> CH3C=CH2 + H2 + +pg 231: Discussion on evaluated data + +Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) + +Multipled kc/ka by ka to get kc (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,4(c): No data available for H-atom abstraction rxns. The recommended rate + +coefficient is based on the author's assumption that methyl substitution has the +same influence in olefins as in alkanes. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 64, - label = "C/H/Cs2;C_methyl", + index = 214, + label = "Cd/H/NonDeC;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ @@ -3131,574 +3299,610 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (11700000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.842, 'cm^3/(mol*s)', '*|/', 6), + n = 3.5, alpha = 0, - E0 = (11, 'kcal/mol'), + E0 = (11.66, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4 + +pg 237-239 + +Previous modified Arrhenius parameters were for RELATIVE rate (ke/kc) + +Multiplied ke/kc by kc to get ke (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,16(e): Recommended rate coefficient is based on the author's assumption + +that methyl substitution has the same influence in olefins as in alkanes. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 65, - label = "C/H3/Ct;C_methyl", + index = 215, + label = "Cd/H/NonDeC;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} 3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (66000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.842, 'cm^3/(mol*s)', '*|/', 6), + n = 3.5, alpha = 0, - E0 = (13.1, 'kcal/mol'), + E0 = (9.67, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4 + +pg 240-241 + +Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) + +Multiplied kc/ka by ka to get kc (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,19(c): No data available at the time. The recommended rate coefficient + +is based on the rate expressions for CH3 abstracting a H-atom from C3H6; all of +the Ea's have been decreased by 4kJ/mol. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 66, - label = "C/H2/OneDeC;C_methyl", + index = 216, + label = "Cd/H/NonDeC;Ct_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 Ct 1 {2,T} +2 Ct 0 {1,T} """, kinetics = ArrheniusEP( - A = (28100000000000.0, 'cm^3/(mol*s)'), + A = (1210000000000.0, 'cm^3/(mol*s)', '*|/', 5), n = 0, alpha = 0, - E0 = (11, 'kcal/mol'), + E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 + +pg 241 + +Verified by MRH on 6Aug2009 + +Entry 46,21(e): No data available at the time. Recommended rate expression is "somewhat + +smaller" than the rate of rxn C3H6+C2H --> C2H2+H2C=CH-*CH2. The rate of this rxn +is assumed to be the rate of the rxn C2H+C2H6 --> C2H2+C2H5. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 67, - label = "C/H2/TwoDe;C_methyl", + index = 217, + label = "Cd/H/NonDeC;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 {Cd,Ct,CO,Cb,CS} 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} +1 *3 O 1 {2,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (138000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1110000.0, 'cm^3/(mol*s)', '*|/', 2), + n = 2, alpha = 0, - E0 = (8.5, 'kcal/mol'), + E0 = (1.45, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + OH --> CH3C=CH2 + H2O + +pg 235-236 + +Valid T range in reference suggested 700-2500K + +Uncertainty stated in reference was *2.0 + +Verified by MRH on 6Aug2009 + +Entry 46,6(d): No direct measurements of H-atom abstraction rxns. The recommended + +H-atom abstraction rxns are based on "the results of Tully (1988) for the rxn +of OH + C2H4 and the rate constant ratio of OH + primary Hydrogens in ethane by +Tully et al. (1986) to OH + secondary Hydrogens by Droege and Tully (1986)". The +author has also introduced a T^2 dependence in the A-factor. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 68, - label = "C/H/Cs;C_methyl", + index = 218, + label = "Ct/H/NonDeC;O2b", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 Cs 0 {1,S} +1 *1 Ct 0 {2,S} {3,T} +2 *2 H 0 {1,S} +3 Ct 0 {1,T} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (34300000000000.0, 'cm^3/(mol*s)'), + A = (6050000000000.0, 'cm^3/(mol*s)', '*|/', 10), n = 0, alpha = 0, - E0 = (7.1, 'kcal/mol'), + E0 = (74.52, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + O2 --> C2H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,3. + +Verified by Karma James + +pg. 1209: Discussion on evaluated data + +Recommended data based on report by Walker + +NOTE: Authors note that a lower-lying channel of O2 addition, rearrangement, +and decomposition may exist. +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 69, - label = "C/H/Cs2;C_methyl", + index = 220, + label = "Ct/H/NonDeC;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 Ct 0 {2,S} {3,T} +2 *2 H 0 {1,S} +3 Ct 0 {1,T} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (50300000000000.0, 'cm^3/(mol*s)'), + A = (136000000000.0, 'cm^3/(mol*s)', '*|/', 5), n = 0, alpha = 0, - E0 = (9.1, 'kcal/mol'), + E0 = (23.45, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + C2H5 --> C2H + C2H6 C.D.W divided original rate expression by 2 (from A= 2.71E+11), to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,17. + +Verified by Karma James + +pg. 1215: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 70, - label = "Cd/H2/NonDeC;C_methyl", + index = 221, + label = "Ct/H/NonDeC;O_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 Ct 0 {2,S} {3,T} +2 *2 H 0 {1,S} +3 Ct 0 {1,T} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} +1 *3 O 1 {2,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (188000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (7250, 'cm^3/(mol*s)', '*|/', 10), + n = 2.68, alpha = 0, - E0 = (18.6, 'kcal/mol'), + E0 = (12.04, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + OH --> C2H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,6. + +Verified by Karma James + +pg. 1213: Discussion on evaluated data + +Recommended data is derived from BEBO method calculation + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 71, - label = "Cd/H/NonDeC;C_methyl", + index = 222, + label = "Cb_H;O2b", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (44300000000000.0, 'cm^3/(mol*s)'), + A = (10520000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (16.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (60.01, 'kcal/mol'), + Tmin = (1200, 'K'), + Tmax = (1700, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Asaba et al. [129]. Data are estimated.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[129] Asaba, T.; Fujii, N.; Proc. Int. Symp. Shock Tubes Waves 1971, 8, 1. +Benzene + O2 --> phenyl + HO2 C.D.W divided original rate expression by 6(from A = 6.31E+13), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 72, - label = "Cd/H/OneDe;C_methyl", + index = 223, + label = "Cb_H;H_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (57800000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (100000000.0, 'cm^3/(mol*s)'), + n = 1.8, alpha = 0, - E0 = (16.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (16.35, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (800, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Mebel et al. [122] RRK(M) extrapolation.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. +Rate constant is high pressure limit. Benzene + H --> phenyl + H2 + +C.D.W divided original rate expression by 6(from A = 6.02E+08), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 73, - label = "Cd/H/OneDe;C_methyl", + index = 224, + label = "Cb_H;H_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (22600000000000.0, 'cm^3/(mol*s)'), + A = (502000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (15.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (8.11, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Nicovich et al. [130]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[130] Nicovich, J.M.; Ravishankara, A.R. J. Phys. Chem. 1984, 88, 2534. +Pressure 0.01-0.26 atm Excitation: flash photolysis, analysis: resonance fluorescence. Benzene + H --> phenyl + H2 + +C.D.W divided original rate expression by 6(from A = 3.01E+12), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 74, - label = "Cd/H/OneDe;C_methyl", + index = 225, + label = "Cb_H;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (43700000000000.0, 'cm^3/(mol*s)'), + A = (105000000000.0, 'cm^3/(mol*s)', '*|/', 2), n = 0, alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (14.86, 'kcal/mol', '+|-', 1.19), + Tmin = (650, 'K'), + Tmax = (770, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Zhang et al. [131]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[131] Zhang, H.X.; Ahonkhai, S.I. Back, H.M. Can. J. Chem. 1989, 67, 1541. +Pressure 0.30-0.50 atm Excitation: thermal, analysis: GC. Benzene + C2H5 --> phenyl + C2H6 + +C.D.W divided original rate expression by 6(from A = 6.31E+11), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 75, - label = "Ct/H/NonDeC;C_methyl", + index = 226, + label = "Cb_H;O_pri_rad", group1 = """ -1 *1 Ct 0 {2,S} {3,T} -2 *2 H 0 {1,S} -3 Ct 0 {1,T} +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} +1 *3 O 1 {2,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (3.33e+12, 'cm^3/(mol*s)'), - n = 0, + A = (27200000.0, 'cm^3/(mol*s)', '*|/', 2), + n = 1.42, alpha = 0, - E0 = (28, 'kcal/mol'), - Tmin = (300, 'K'), + E0 = (1.45, 'kcal/mol'), + Tmin = (400, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +Benzene + OH --> phenyl + H2O C.D.W divided original rate expression by 6(from A = 1.63E+08), to get rate expression per H atom. + +pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.595-597: Discussion on evaluated data + +OH+C6H6 --> H2O+C6H5: Authors note that this rxn should be dominant at temperatures + +above 500K. No other comment on where the recommended rate expression comes from +(although MRH believes it is a best-fit to the available data, based on graph). +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 76, - label = "Cb_H;C_methyl", + index = 227, + label = "CO_pri;O2b", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (1170000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (23400000.0, 'cm^3/(mol*s)'), + n = 2.05, alpha = 0, - E0 = (19.9, 'kcal/mol'), + E0 = (37.93, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2200, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""Michael et al. [132] Transition state theory.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[132] Michael, J.V.; Kumaran, S.S.; Su, M.-C. J. Phys. Chem. A. 1999, 103, 5942. +CH2O + O2 --> HCO + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 77, - label = "C/H2/NonDeC;C_methyl", + index = 228, + label = "CO_pri;O_atom_triplet", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (987000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (208000000000.0, 'cm^3/(mol*s)', '*|/', 2), + n = 0.57, alpha = 0, - E0 = (13.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (2.76, 'kcal/mol'), + Tmin = (250, 'K'), + Tmax = (2200, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH2O + O --> HCO + OH C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 416 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O Atom Reactions. + +Verified by Karma James + +pg.449-450: Discussion on evaluated data + +O+CH2O --> OH+HCO: "The preferred values are based on the low temperature data which are + +all in good agreement, and on the higher temperature value of Bowman." +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 78, - label = "C/H2/NonDeC;C_methyl", + index = 229, + label = "CO_pri;CH2_triplet", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 2T {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (4510000000000.0, 'cm^3/(mol*s)'), + A = (3020000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (12.6, 'kcal/mol'), + E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +Rate constant is an upper limit. CH2O + CH2 --> HCO + CH3 + +C.D.W divided original rate expression by 2 (from A= 6.03E+09), to get rate expression per H atom. + +pg 1106, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 26,12. + +Verified by Karma James + +pg. 1267: Discussion on evaluated data + +Recommended data based on triplet methylene's general lack of reactivity in H-atom abstractions + +NOTE: Rate coefficient is an upper limit +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 79, - label = "C/H/Cs3;C_methyl", + index = 230, + label = "CO_pri;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ @@ -3708,1151 +3912,1237 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (24600000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3.89e-08, 'cm^3/(mol*s)', '*|/', 1.58), + n = 6.1, alpha = 0, - E0 = (11, 'kcal/mol'), + E0 = (1.97, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +CH2O + CH3 --> HCO + CH4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 862 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - CH3 Radical Reactions. + +Verified by Karma James + +pg.989-990: Discussion on evaluated data + +CH3+HCHO --> CH4+HCO: The recommended value is a "best fit to the data of Choudhury et al., + +the reworked data from Anastasi, together with those at lower temperatures from +Refs. 4, 5, and 7." +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 80, - label = "C/H2/OneDeC;C_methyl", + index = 231, + label = "CO_pri;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (59800000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2750, 'cm^3/(mol*s)', '*|/', 5), + n = 2.81, alpha = 0, - E0 = (9.6, 'kcal/mol'), + E0 = (5.86, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + C2H5 --> HCO + C2H6 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,12. + +Verified by Karma James + +pg. 1178: Discussion on evaluated data + +Recommended data is the rate of CH2O+CH3-->HCO+CH4. + +Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are +similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 81, - label = "C_methane;H_rad", + index = 232, + label = "CO_pri;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (187000000000000.0, 'cm^3/(mol*s)'), + A = (54000000000.0, 'cm^3/(mol*s)', '*|/', 2.5), n = 0, alpha = 0, - E0 = (14.2, 'kcal/mol'), + E0 = (6.96, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH2O + iso-C3H7 --> HCO + C3H8 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,12. + +Verified by Karma James + +pg. 936: Discussion on evaluated data + +Entry 42,12: No data available at the time. The author recommends a rate coefficient + +expression that is twice that of the rxn i-C3H7+(CH3)2CHCHO, taken from a study +by Kerr, J.A. and Trotman-Dickenson, A.F. (1959). The author states that a correction +was made to the 1959 report, taking the recommended rate of i-C3H7 recombination +(reported by Tsang) into consideration. +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 82, - label = "C_methane;C_methyl", + index = 233, + label = "CO_pri;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (60300000000000.0, 'cm^3/(mol*s)'), + A = (1630000000.0, 'cm^3/(mol*s)', '*|/', 5), n = 0, alpha = 0, - E0 = (19, 'kcal/mol'), + E0 = (3.56, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +CH2O + tert-C4H9 --> HCO + iso-C4H10 C.D.W divided original rate expression by 2 (from A= 3.25E+09), to get rate expression per H atom. + +pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 44,12. + +Verified by Karma James + +pg.35: Discussion on evaluated data + +Entry 44,12: No data available at the time. The author recommends 2x the rate coefficient + +of the rxn tC4H9+tC4H9-CHO=iC4H10+tC4H9-CO (2 vs. 1 aldehydic H-atoms); this value +was reported by Birrell and Trotman-Dickenson. The author also notes that he has +taken into account tC4H9 combination (perhaps meaning he used a geometric mean rule +to derive the final form of the expression?) +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 83, - label = "C_methane;C_rad/H2/Cd", + index = 234, + label = "CO_pri;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (153000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2710, 'cm^3/(mol*s)', '*|/', 5), + n = 2.81, alpha = 0, - E0 = (30.6, 'kcal/mol'), + E0 = (5.86, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + C2H3 --> HCO + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,12. + +Verified by Karma James + +pg. 1197: Discussion on evaluated data + +Recommended data is the rate of CH2O+CH3-->HCO+CH4. + +Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are +similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 84, - label = "C_methane;Cd_pri_rad", + index = 235, + label = "CO_pri;CO_rad/NonDe", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} """, kinetics = ArrheniusEP( - A = (159000000000000.0, 'cm^3/(mol*s)'), + A = (90500000000.0, 'cm^3/(mol*s)', '*|/', 10), n = 0, alpha = 0, - E0 = (13.7, 'kcal/mol'), + E0 = (12.92, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + CH3CO --> HCO + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,12. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended data based on "analogous systems" + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 85, - label = "C_methane;C_rad/Cs3", + index = 236, + label = "CO_pri;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (18600000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1720000000.0, 'cm^3/(mol*s)', '*|/', 5), + n = 1.18, alpha = 0, - E0 = (20.2, 'kcal/mol'), + E0 = (-0.45, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (3000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH2O + OH --> HCO + H2O C.D.W divided original rate expression by 2 (from A= 3.43E+09), to get rate expression per H atom. + +pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.575-576: Discussion on evaluated data + +OH+CH2O --> H2O+HCO: The recommended rate coefficient is the value reported by Tsang + +and Hampson. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 86, - label = "C/H/Cs3;H_rad", + index = 237, + label = "CO_pri;O_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (53100000000000.0, 'cm^3/(mol*s)'), + A = (51000000000.0, 'cm^3/(mol*s)', '*|/', 3), n = 0, alpha = 0, - E0 = (5.9, 'kcal/mol'), + E0 = (2.98, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" - +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + CH3O --> HCO + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1104, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,12. + +Verified by Karma James + +pg. 1245: Discussion on evaluated data + +Recommended data based on review by Gray, based on experiments performed by Hoare and Wellington. + +Authors note that experimental conditions were such that rxn of interest was +in competition with the disproportionation of two CH3O radicals (CH3O+CH3O-->CH3OH+CH2O) +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 86, - label = "C/H3/Cs;C_rad/H2/S", + index = 238, + label = "CO_pri;O_rad/NonDeO", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00681, 'cm^3/(mol*s)'), - n = 4.24, + A = (20600, 'cm^3/(mol*s)'), + n = 2.5, alpha = 0, - E0 = (13.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (10.21, 'kcal/mol'), + Tmin = (641, 'K'), + Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Eiteneer et al. [133] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[133] Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A. 1998, 102, 5196. +CH2O + HO2 --> HCO + H2O2 C.D.W divided original rate expression by 2 (from A= 4.11E+04), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 87, - label = "C/H/Cs3;C_methyl", + index = 239, + label = "CO/H/NonDe;O2b", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (50200000000000.0, 'cm^3/(mol*s)'), + A = (30100000000000.0, 'cm^3/(mol*s)', '*|/', 10), n = 0, alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (39.15, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + O2 --> CH3CO + HO2 + +pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. + +Verified by Karma James + +pg.485: Discussion on evaluated data + +O2+CH3CHO --> HO2+CH3CO: "For this evaluation we prefer the approach of Walker and + +the recommended value is based on the best current deltaH298 value (=163.8 kJ/mol +using deltaHf(CH3CO)=11.0 kJ/mol and deltaHf(HO2)=14.6 kJ/mol) and A=5.0x10^-11 +cm3/molecule/s." +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 87, - label = "C/H3/Cs;C_rad/H/CsS", + index = 240, + label = "CO/H/NonDe;O_atom_triplet", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (0.0122, 'cm^3/(mol*s)'), - n = 4.24, + A = (5000000000000.0, 'cm^3/(mol*s)', '*|/', 2), + n = 0, alpha = 0, - E0 = (13.4, 'kcal/mol'), + E0 = (1.79, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" - +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3CHO + O --> CH3CO + OH """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 88, - label = "C/H/Cs3;C_rad/H2/Cd", + index = 241, + label = "CO/H/NonDe;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (50200000000000.0, 'cm^3/(mol*s)'), + A = (40000000000000.0, 'cm^3/(mol*s)', '*|/', 2), n = 0, alpha = 0, - E0 = (20.5, 'kcal/mol'), + E0 = (4.21, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" - +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3CHO + H --> CH3CO + H2 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 88, - label = "C/H3/Cs;C_rad/Cs2S", + index = 242, + label = "CO/H/NonDe;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00491, 'cm^3/(mol*s)'), - n = 4.24, + A = (1.99e-06, 'cm^3/(mol*s)', '*|/', 2), + n = 5.64, alpha = 0, - E0 = (13.2, 'kcal/mol'), + E0 = (2.46, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (1250, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + CH3 --> CH3CO + CH4 + +pg 423 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - CH3 Radical Reactions. + +Verified by Karma James + +pg.671: Discussion on evaluated data + +CH3+CH3CHO --> CH4+CH3CO: "There are no direct studies of the kinetics of this reaction + +and all of the k values are relative to methyl recombination ... The preferred values +are based on a line constructed through the mean of the low temperature data and the +data of Liu and Laidler and Colket et al." +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 89, - label = "C/H/Cs3;Cd_pri_rad", + index = 243, + label = "CO/H/NonDe;C_rad/H2/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} 3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (89500000000000.0, 'cm^3/(mol*s)'), + A = (380000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (7.21, 'kcal/mol'), + Tmin = (790, 'K'), + Tmax = (810, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Loser et al. [135] bond strength-bond length method.""", longDesc = u""" - +[135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237. +CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 89, - label = "C/H3/Cs;Cd_rad/NonDeS", + index = 244, + label = "CO/H/NonDe;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} """, group2 = """ 1 *3 C 1 {2,D} {3,S} 2 C 0 {1,D} -3 S 0 {1,S} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0407, 'cm^3/(mol*s)'), - n = 4.24, + A = (81300000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (3.68, 'kcal/mol'), + Tmin = (480, 'K'), + Tmax = (520, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 5, + shortDesc = u"""Scherzer et al. [136] bond energy-bond order method.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300. +CH3CHO + C2H3 --> CH3CO + C2H4 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 90, - label = "C/H/Cs3;C_rad/Cs3", + index = 245, + label = "CO/H/NonDe;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (543000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2000000.0, 'cm^3/(mol*s)'), + n = 1.8, alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (-1.3, 'kcal/mol'), + Tmin = (295, 'K'), + Tmax = (600, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""Taylor et al. [127] Transition state theory.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. +CH3CHO + OH --> CH3CO + H2O Pressure 0.13-0.97 atm. Rate constant is high pressure limit. + +pg 501, Table 1, k2 = 2.00x10^6 T^1.8 exp(1300/RT) + +Previous modified Arrhenius parameters had E=1.3 kcal/mol; it should be E=-1.3 kcal/mol + +Certified by MRH on 6Aug2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 90, - label = "C/H3/Cs;C_rad/H/CdS", + index = 246, + label = "CO/H/NonDe;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0672, 'cm^3/(mol*s)'), - n = 4.24, + A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 2.51), + n = 0, alpha = 0, - E0 = (24.6, 'kcal/mol'), + E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3CHO + OH --> CH3CO + H2O +""", +) +entry( + index = 247, + label = "CO/H/NonDe;O_rad/NonDeO", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +""", + group2 = +""" +1 *3 O 1 {2,S} +2 O 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3010000000000.0, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + alpha = 0, + E0 = (11.92, 'kcal/mol'), + Tmin = (900, 'K'), + Tmax = (1200, 'K'), + ), + rank = 4, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + HO2 --> CH3CO + H2O2 + +pg 421 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - HO2 Radical Reactions. + +Verified by Karma James + +pg.614-615: Discussion on evaluated data + +HO2+CH3CHO --> CH3CO+H2O2: "The preferred expression is based on a value of 1.7x10^-14 + +cm3/molecule/s at 1050K from a study performed by Colket et al. and an assumed A +factor of 5.0x10^-12 cm3/molecule/s." +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 91, - label = "C/H/Cs3;C_rad/H2/Cs", + index = 248, + label = "O_pri;O2b", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (3030000000000.0, 'cm^3/(mol*s)'), + A = (2325000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (12.2, 'kcal/mol'), + E0 = (74.12, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""Mayer et al. [137] Bond energy-bond order.""", longDesc = u""" - +[137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628. +http://dx.doi.org/10.1021/j100853a066 + +H2O + O2 --> OH + HO2. +C.D.W divided original rate expression by 2, to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 91, - label = "C/H3/Cs;C_rad/CdCsS", + index = 249, + label = "O_pri;O_atom_triplet", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (0.00849, 'cm^3/(mol*s)'), - n = 4.24, + A = (2630000000.0, 'cm^3/(mol*s)'), + n = 1.2, alpha = 0, - E0 = (24.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (17.83, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""Karach et al. [138] Transition state theory.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[138] Karach, S.P.; Oscherov, V.I. J. Phys. Chem. 1999, 110, 11918. +H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 2.95E+39), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 92, - label = "C/H/Cs3;C_rad/H/NonDeC", + index = 250, + label = "O_pri;O_atom_triplet", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (2440000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (74000, 'cm^3/(mol*s)'), + n = 2.6, alpha = 0, - E0 = (12.3, 'kcal/mol'), + E0 = (15.18, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""Harding et al. [139] Transition state theory.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[139] Harding, L.B.; Wagner, A.F. Symp. Int. Combust. proc. 1989, 22, 983. +H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 1.48E+05), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 92, - label = "C/H3/Cs;C_rad/H/CtS", + index = 251, + label = "O_pri;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.04, 'cm^3/(mol*s)'), - n = 4.24, + A = (226000000.0, 'cm^3/(mol*s)', '*|/', 1.6), + n = 1.6, alpha = 0, - E0 = (23.1, 'kcal/mol'), + E0 = (19.32, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" - +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +H2O + H --> OH + H2. C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 418 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - H Atom Reactions. + +NOTE: E0 Rference = 18.4, E0 RMG database = 19.32 + +Verified by Karma James + +pg.504: Discussion on evaluated data + +H+H2O --> OH+H2: "The recommended rate coefficient is based on the spare high temperature + +measurements and rate data of the reverse rxn combined with the equilibrium constant." +MRH agrees with Karma. However, the discrepancy is small and NIST's online database Webbook + +has an E = 19.32 kcal/mol. +MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 93, - label = "C/H/Cs3;C_rad/H/OneDeC", + index = 252, + label = "O_pri;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (5460000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3.2, 'cm^3/(mol*s)'), + n = 3.31, alpha = 0, - E0 = (21.7, 'kcal/mol'), + E0 = (12.56, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""Ma et al. [140] Transition state theory.""", longDesc = u""" - +[140] Ma, S.; Liu, R.; Sci. China Ser. S: 1996, 39, 37. +H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 6.39), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 93, - label = "C/H3/Cs;C_rad/CtCsS", + index = 253, + label = "O_pri;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.163, 'cm^3/(mol*s)'), - n = 4.24, + A = (242, 'cm^3/(mol*s)', '*|/', 1.6), + n = 2.9, alpha = 0, - E0 = (23.9, 'kcal/mol'), + E0 = (14.86, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. + +pg 1095, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 16,9. + +Verified by Karma James + +pg. 1163: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 94, - label = "C/H/Cs3;C_rad/Cs2", + index = 254, + label = "O_pri;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1100000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1700000.0, 'cm^3/(mol*s)', '*|/', 2), + n = 1.44, alpha = 0, - E0 = (21.6, 'kcal/mol'), + E0 = (20.27, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + C2H5 --> OH + C2H6. C.D.W divided original rate expression by 2 (from A= 3.39E+06), to get rate expression per H atom. + +pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,9. + +Verified by Karma James + +pg. 1177: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 95, - label = "C/H/Cs3;Cd_rad/NonDeC", + index = 255, + label = "O_pri;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (102000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (242, 'cm^3/(mol*s)', '*|/', 5), + n = 2.9, alpha = 0, - E0 = (5.3, 'kcal/mol'), + E0 = (14.86, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + C2H3 --> OH + C2H4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. + +pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,9. + +Verified by Karma James + +pg. 1196: Discussion on evaluated data + +Recommended data based on expression for CH3+H2O=CH4+OH + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 96, - label = "C/H/Cs3;Cd_rad/OneDe", + index = 256, + label = "O_pri;CO_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (4160000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (118000000.0, 'cm^3/(mol*s)', '*|/', 5), + n = 1.35, alpha = 0, - E0 = (13.2, 'kcal/mol'), + E0 = (26.03, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + HCO --> OH + CH2O. C.D.W divided original rate expression by 2 (from A= 2.35E+08), to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,9. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 97, - label = "C/H/Cs3;C_rad/H2/Ct", + index = 257, + label = "O_pri;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (31400000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2.417e-07, 'cm^3/(mol*s)'), + n = 5.48, alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (0.274, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (700, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""Masgrau et al. [141] Transition state theory.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. +H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. + +pg 1050, Table 4, Section: HO + HOH = HOH + OH(1), Column k_ab_CVT/SCT + +MRH computed modified Arrhenius parameters using least-squares regression: ln(k) = ln(A) + n*ln(T) - (E/R)*(1/T) + +E: Multiplied (E/R) expression by 1.987e-3 + +A: exp(ln(A)), multiplied by 6.02e23 (to convert /molecule to /mol) and divided by 2 (to get rate per H atom) + +Certified by MRH on 7Aug2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 98, - label = "C/H/Cs3;C_rad/H/OneDeC", + index = 258, + label = "O_pri;O_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (2530000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.174, 'cm^3/(mol*s)'), + n = 3.8, alpha = 0, - E0 = (18, 'kcal/mol'), + E0 = (11.49, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 2, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +H2O + CH3O --> OH + CH3OH C.D.W divided original rate expression by 2 (from A= 9.03E+08), to get rate expression per H atom.; This is Rxn. -R5 from mpaper + +Verified by Greg Magoon: note that this reaction is endothermic; the reverse (R5), appears as #267, below """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 99, - label = "C/H/Cs3;C_rad/Cs2", + index = 259, + label = "O/H/NonDeC;O_atom_triplet", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 O 0 {2,S} {3,S} 2 *2 H 0 {1,S} 3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (978000000000.0, 'cm^3/(mol*s)'), + A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 2.51), n = 0, alpha = 0, - E0 = (18.4, 'kcal/mol'), + E0 = (4.69, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3OH + O --> CH3O + OH """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 100, - label = "Cd/H2/NonDeC;H_rad", + index = 260, + label = "O/H/NonDeC;CH2_triplet", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 2T {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (339000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (14.4, 'cm^3/(mol*s)', '*|/', 3), + n = 3.1, alpha = 0, - E0 = (15.3, 'kcal/mol'), + E0 = (6.94, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + CH2 --> CH3O + CH3 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 38,25. + +Verified by Karma James + +Data for Rate Expression 38,26 (pg. 493) + +Stated uncertainty factor is 3 + +Verified by MRH on 11Aug2009 + +Entry 38,26 (b): No data available at the time. Author suggests the rate coefficient + +expression for CH3+CH3OH=CH4+CH3O +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 101, - label = "Cd/H2/NonDeC;C_methyl", + index = 261, + label = "O/H/NonDeC;C_methyl", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ @@ -4862,110 +5152,133 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (188000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.00037, 'cm^3/(mol*s)'), + n = 4.7, alpha = 0, - E0 = (18.6, 'kcal/mol'), + E0 = (5.78, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 2, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +The calculated rate constants are in good agreement with experiment. CH3OH + CH3 --> CH3O + CH4 (Rxn. R3 from paper) + +Verified by Greg Magoon: I changed upper temperature to 2000 K (was 2500) in line with other reactions from same paper; note that according to the paper, this reaction is very slightly endothermic; the exothermic reverse (-R3) is included above as #177 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 102, - label = "Cd/H2/NonDeC;C_rad/H2/Cd", + index = 262, + label = "O/H/NonDeC;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (53600000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (14.4, 'cm^3/(mol*s)', '*|/', 3), + n = 3.1, alpha = 0, - E0 = (30.7, 'kcal/mol'), + E0 = (8.94, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H5 --> CH3O + C2H6 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,17. + +Verified by Karma James + +pg. 489: Discussion on evaluated data + +Entry 38,17 (b): No data available at the time. Author notes ethyl radicals are known + +to be considerably less reactive than methyl. Author recommends the rate coefficient +expression of CH3+CH3OH=CH4+CH3O, with a slight adjustment (based on the observed +trends in methyl vs. ethyl radical reactivity with hydrocarbons). +MRH 30-Aug-2009 + +//263: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 103, - label = "Cd/H2/NonDeC;Cd_pri_rad", + index = 263, + label = "O/H/NonDeC;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (14700000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (14.5, 'cm^3/(mol*s)', '*|/', 5), + n = 3.1, alpha = 0, - E0 = (13.1, 'kcal/mol'), + E0 = (10.33, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH3OH + iso-C3H7 --> CH3O + C3H8 + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +Ref[90] was incorrect; rate matches that reported in Ref[91]. + +pg. 944: Discussion on evaluated data + +Entry 42,38 (b) + +No experimental data, at the time + +Recommended rate is based on C2H5+CH3OH=C2H6+CH3O + +Verified by MRH on 10Aug2009 + +MRH 30-Aug-2009 + +//264: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 104, - label = "Cd/H2/NonDeC;C_rad/Cs3", + index = 264, + label = "O/H/NonDeC;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ @@ -4975,560 +5288,693 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (39300000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1510, 'cm^3/(mol*s)', '*|/', 10), + n = 1.8, alpha = 0, - E0 = (20.1, 'kcal/mol'), + E0 = (9.36, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +CH3OH + tert-C4H9 --> CH3O + iso-C4H10 + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +Ref[90] was incorrect; rate matches that reported in Ref[92]. + +pg.44: Discussion on evaluated data + +Entry 44,38(b) + +Reference reports reaction as: t-C4H9+CH3OH=t-C4H10+CH3O + +This is a typo: no t-C4H10 molecule exists (should be i-C4H10) +No experimental data, at the time + +Recommended rate is based on reverse rxn and equilibrium constant + +Verified by MRH on 10Aug2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 105, - label = "Cd/H2/NonDeC;C_rad/H2/Cs", + index = 265, + label = "O/H/NonDeC;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (7820000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (14.4, 'cm^3/(mol*s)', '*|/', 10), + n = 3.1, alpha = 0, - E0 = (19.7, 'kcal/mol'), + E0 = (6.94, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H3 --> CH3O + C2H4 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,19. + +Verified by Karma James + +pg. 489: Discussion on evaluated data + +Entry 38,19 (b): No data available at the time. Author recommends the rate coefficient + +expression for CH3+CH3OH=CH4+CH3O. +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 106, - label = "Cd/H2/NonDeC;C_rad/H/NonDeC", + index = 266, + label = "O/H/NonDeC;Ct_rad/Ct", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 Ct 1 {2,T} +2 Ct 0 {1,T} """, kinetics = ArrheniusEP( - A = (3250000000000.0, 'cm^3/(mol*s)'), + A = (1210000000000.0, 'cm^3/(mol*s)', '*|/', 5), n = 0, alpha = 0, - E0 = (20.2, 'kcal/mol'), + E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H --> CH3O + C2H2 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,21. + +Verified by Karma James + +pg. 490: Discussion on evaluated data + +Entry 38,21 (b): No data available at the time. Author recommends a rate coefficient + +expression based on measurements of C2H+CH4 and C2H+C2H6 rxns +MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 107, - label = "Cd/H2/NonDeC;C_rad/H/OneDeC", + index = 267, + label = "O/H/NonDeC;O_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (15100000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (17.3, 'cm^3/(mol*s)'), + n = 3.4, alpha = 0, - E0 = (31.7, 'kcal/mol'), + E0 = (-1.14, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 2, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +The calculated rate constants are in good agreement with experiment. CH3OH + OH --> CH3O + H2O (Rxn. R5 from paper) + +Verified by Greg Magoon (cf. reverse, #258, above) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 108, - label = "Cd/H2/NonDeC;C_rad/Cs2", + index = 268, + label = "O/H/NonDeC;O_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (3390000000000.0, 'cm^3/(mol*s)'), + A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 3.16), n = 0, alpha = 0, - E0 = (38.5, 'kcal/mol'), + E0 = (1.7, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 4, + shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3OH + OH --> CH3O + H2O """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 109, - label = "Cd/H2/NonDeC;Cd_rad/NonDeC", + index = 301, + label = "H2O2;C_rad/H2/Cs\H2\Cs|Cs#O", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} 3 *2 H 0 {1,S} -4 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (60400000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2.88, 'cm^3/(mol*s)'), + n = 3.16, alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (0.75, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+*CH2CH2CH2CH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 18.8 19.62 17.57 +Enthalpy: 14.25 14.66 13.70 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 110, - label = "Cd/H2/NonDeC;Cd_rad/OneDe", + index = 302, + label = "H2O2;C_rad/H/Cs\H2\Cs|O/Cs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} 3 *2 H 0 {1,S} -4 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 C 0 {3,S} {5,S} {12,S} {13,S} +5 O 0 {4,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {4,S} +14 H 0 {5,S} """, kinetics = ArrheniusEP( - A = (13000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.675, 'cm^3/(mol*s)'), + n = 3.42, alpha = 0, - E0 = (20.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1.43, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3*CHCH2CH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 14.64 15.47 14.72 +Enthalpy: 11.05 12.41 10.11 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 111, - label = "Cd/H2/NonDeC;C_rad/H2/Ct", + index = 303, + label = "H2O2;C_rad/H/Cs\H2\Cs/Cs\H2\O", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} 3 *2 H 0 {1,S} -4 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {9,S} {10,S} +3 *3 C 1 {2,S} {4,S} {11,S} +4 C 0 {3,S} {5,S} {12,S} {13,S} +5 O 0 {4,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {2,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {4,S} +14 H 0 {5,S} """, kinetics = ArrheniusEP( - A = (25500000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.3145, 'cm^3/(mol*s)'), + n = 3.52, alpha = 0, - E0 = (26.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1.61, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3CH2*CHCH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 15.43 16.37 16.33 +Enthalpy: 13.53 14.02 11.48 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 112, - label = "Cd/H2/NonDeC;C_rad/H/OneDeC", + index = 304, + label = "H2O2;C_rad/H/Cs\H2\Cs|H2|Cs/O", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} 3 *2 H 0 {1,S} -4 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 {2,S} {4,S} {11,S} {12,S} +4 *3 C 1 {3,S} {5,S} {13,S} +5 O 0 {4,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {2,S} +11 H 0 {3,S} +12 H 0 {3,S} +13 H 0 {4,S} +14 H 0 {5,S} """, kinetics = ArrheniusEP( - A = (4410000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1.485, 'cm^3/(mol*s)'), + n = 3.39, alpha = 0, - E0 = (28.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1.4, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3CH2CH2*CHOH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 12.62 13.23 11.74 +Enthalpy: 8.35 8.63 7.17 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 113, - label = "Cd/H2/NonDeC;C_rad/Cs2", + index = 305, + label = "H2O2;C_rad/H2/Cs\H2\Cs|Cs|O", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} 3 *2 H 0 {1,S} -4 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 0 {3,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (3590000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (5.75, 'cm^3/(mol*s)'), + n = 2.94, alpha = 0, - E0 = (35.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (0.46, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 114, - label = "C/H3/Cd;H_rad", + index = 306, + label = "H2O2;C_rad/H/Cs\H\Cs\O/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 C 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 {4,S} {9,S} {10,S} {11,S} +3 *3 C 1 {1,S} {4,S} {12,S} +4 C 0 {2,S} {3,S} {5,S} {13,S} +5 O 0 {4,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {2,S} +11 H 0 {2,S} +12 H 0 {3,S} +13 H 0 {4,S} +14 H 0 {5,S} """, kinetics = ArrheniusEP( - A = (31300000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.875, 'cm^3/(mol*s)'), + n = 2.91, alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (-0.41, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 115, - label = "C/H3/Cd;C_methyl", + index = 307, + label = "H2O2;C_rad/O/Cs/Cs\Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 {1,S} {4,S} {12,S} {13,S} +4 *3 C 1 {2,S} {3,S} {5,S} +5 O 0 {4,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {2,S} +11 H 0 {2,S} +12 H 0 {3,S} +13 H 0 {3,S} +14 H 0 {5,S} """, kinetics = ArrheniusEP( - A = (26200000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (17.3, 'cm^3/(mol*s)'), + n = 3.05, alpha = 0, - E0 = (12.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1.02, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 116, - label = "C/H3/Cd;C_rad/H2/Cd", + index = 308, + label = "H2O2;C_rad/H2/Cs\H\Cs\Cs|O", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (5780000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.3055, 'cm^3/(mol*s)'), + n = 3.53, alpha = 0, - E0 = (21.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1.52, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 117, - label = "C/H2/NonDeC;C_rad/H2/S", + index = 309, + label = "H2O2;C_rad/H2/Cs\Cs2\O", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 O 0 {2,S} +5 C 0 {2,S} +6 H 0 {1,S} +7 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0156, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.21, 'cm^3/(mol*s)'), + n = 3.53, alpha = 0, - E0 = (11.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1.56, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 117, - label = "C/H3/Cd;Cd_pri_rad", + index = 486, + label = "Orad_O_H;O_rad/NonDeO", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 O 1 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (7730000000000.0, 'cm^3/(mol*s)'), + A = (17500000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (7.5, 'kcal/mol'), + E0 = (-3.275, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 118, - label = "C/H2/NonDeC;C_rad/H/CsS", + index = 487, + label = "C/H2/NonDeC;O2b", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -5539,980 +5985,1324 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (0.0279, 'cm^3/(mol*s)'), - n = 4.24, + A = (316000000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (11.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (43.3, 'kcal/mol'), + Tmin = (378, 'K'), + Tmax = (433, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""ET Denisov, LN Denisova. Int J Chem Kinet 8:123-130, 1975 for BuCH2(CH-H)Me in benzene""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 118, - label = "C/H3/Cd;C_rad/Cs3", + index = 500, + label = "CO_pri;C_rad/H2/Cd\Cs_Cd\H2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 C 0 {2,D} {5,S} {6,S} +2 C 0 {1,D} {3,S} {4,S} +3 *3 C 1 {2,S} {7,S} {8,S} +4 C 0 {2,S} {9,S} {10,S} {11,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {4,S} +10 H 0 {4,S} +11 H 0 {4,S} """, kinetics = ArrheniusEP( - A = (3180000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.03065, 'cm^3/(mol*s)'), + n = 3.95, alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (12.22, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" - +MRH CBS-QB3 calculations w/o HR corrections +CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 + +Geometries and energies of reactants, products, and TS were computed using the CBS-QB3 methodology; frequencies +were calculated at B3LYP/CBSB7. Arrhenius expression was computed using CanTherm; an asymmetric Eckart tunneling +correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomergy et al.; J. Chem. Phys. +110 (1999) 2822-2827). The Arrhenius fit was based on k(T) at T=600, 800, 1000, 1200, 1400, 1600, 1800, and 2000K. +The external symmetry number for CH2O and iso-butene was 2; the external symmetry for all others was 1. The +electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2. +The computed pre-exponential factor was divided by 2 (symmetry of CH2O), from 6.13e-02 to 3.065e-02. + +There are no rate coefficients for this reaction in the literature (based on MRH's limited search). + Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of + CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. + This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. + + The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. + This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 119, - label = "C/H2/NonDeC;C_rad/Cs2S", + index = 501, + label = "C/H2/Cs\H3/Cs\H3;C_rad/Cs2/Cs\O", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 C 0 {2,S} {4,S} {5,S} {6,S} +2 *1 C 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 {2,S} {9,S} {10,S} {11,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 *2 H 0 {2,S} +8 H 0 {2,S} +9 H 0 {3,S} +10 H 0 {3,S} +11 H 0 {3,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 Cs 0 {2,S} +2 *3 C 1 {1,S} {3,S} {5,S} +3 Cs 0 {2,S} {4,S} +4 O 0 {3,S} +5 Cs 0 {2,S} """, kinetics = ArrheniusEP( - A = (0.0112, 'cm^3/(mol*s)'), - n = 4.24, + A = (9.11e-07, 'cm^3/(mol*s)'), + n = 5.11, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (5.69, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" - +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 119, - label = "C/H3/Cd;C_rad/H2/Cs", + index = 502, + label = "C/H2/Cs\Cs2/O;C_rad/H/Cs\H3/Cs\H3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 *1 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 *2 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 C 0 {2,S} {4,S} {5,S} {6,S} +2 *3 C 1 {1,S} {3,S} {7,S} +3 C 0 {2,S} {8,S} {9,S} {10,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {2,S} +8 H 0 {3,S} +9 H 0 {3,S} +10 H 0 {3,S} """, kinetics = ArrheniusEP( - A = (560000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1.06e-06, 'cm^3/(mol*s)'), + n = 5.06, alpha = 0, - E0 = (12.4, 'kcal/mol'), + E0 = (4.89, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 120, - label = "C/H2/NonDeC;Cd_rad/NonDeS", + index = 503, + label = "C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 Cs 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (0.0933, 'cm^3/(mol*s)'), - n = 4.24, + A = (8.39e-06, 'cm^3/(mol*s)'), + n = 4.89, alpha = 0, - E0 = (3.7, 'kcal/mol'), + E0 = (4.32, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 120, - label = "C/H3/Cd;C_rad/H/NonDeC", + index = 504, + label = "C/H3/Cd\Cs_Cd\H2;C_rad/Cs2/Cs\O", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 Cd 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 Cs 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 Cs 0 {2,S} +2 *3 C 1 {1,S} {3,S} {5,S} +3 Cs 0 {2,S} {4,S} +4 O 0 {3,S} +5 Cs 0 {2,S} """, kinetics = ArrheniusEP( - A = (287000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1.44e-05, 'cm^3/(mol*s)'), + n = 4.52, alpha = 0, - E0 = (12.3, 'kcal/mol'), + E0 = (1.46, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" - +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 121, - label = "C/H2/NonDeC;C_rad/H/CdS", + index = 505, + label = "C/H3/Cd\Cs_Cd\H2;C_rad/H/Cs\H\Cs2/O", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 Cs 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} {6,S} +3 *3 C 1 {2,S} {4,S} {7,S} +4 O 0 {3,S} {8,S} +5 C 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {4,S} """, kinetics = ArrheniusEP( - A = (0.154, 'cm^3/(mol*s)'), - n = 4.24, + A = (4.91e-06, 'cm^3/(mol*s)'), + n = 5.07, alpha = 0, - E0 = (22.6, 'kcal/mol'), + E0 = (3.66, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" - +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 121, - label = "C/H3/Cd;C_rad/H/OneDeC", + index = 506, + label = "C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 Cd 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 Cs 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 *3 O 1 {3,S} +5 C 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {5,S} +13 H 0 {5,S} +14 H 0 {5,S} """, kinetics = ArrheniusEP( - A = (1520000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.583, 'cm^3/(mol*s)'), + n = 3.74, alpha = 0, - E0 = (21.4, 'kcal/mol'), + E0 = (1.45, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 122, - label = "C/H2/NonDeC;C_rad/CdCsS", + index = 507, + label = "C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (0.0195, 'cm^3/(mol*s)'), - n = 4.24, + A = (3.36e-05, 'cm^3/(mol*s)'), + n = 4.75, alpha = 0, - E0 = (22.6, 'kcal/mol'), + E0 = (4.13, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" - +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1991]_ recommends k(T) = 2.23e+00 * (T/K)^3.5 * exp(-6.64 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C3H6 + iso-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is +in good agreement with this expression (within 10% over most of the valid temperature range). """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 122, - label = "C/H3/Cd;C_rad/Cs2", + index = 508, + label = "C/H3/Cd\H_Cd\H2;C_rad/Cs2/Cs\O", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 Cs 0 {2,S} +2 *3 C 1 {1,S} {3,S} {5,S} +3 Cs 0 {2,S} {4,S} +4 O 0 {3,S} +5 Cs 0 {2,S} """, kinetics = ArrheniusEP( - A = (413000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1.64e-06, 'cm^3/(mol*s)'), + n = 4.98, alpha = 0, - E0 = (21.1, 'kcal/mol'), + E0 = (3.18, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1991]_ recommends k(T) = 3.01e-05 * (T/K)^4.9 * exp(-7.95 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C3H6 + tert-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is faster +by as much as 10x over of the valid temperature range. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 123, - label = "C/H2/NonDeC;C_rad/H/CtS", + index = 509, + label = "C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H\Cs2/O", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} {6,S} +3 *3 C 1 {2,S} {4,S} {7,S} +4 O 0 {3,S} {8,S} +5 C 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {4,S} """, kinetics = ArrheniusEP( - A = (0.0915, 'cm^3/(mol*s)'), - n = 4.24, + A = (3.11e-06, 'cm^3/(mol*s)'), + n = 4.97, alpha = 0, - E0 = (21.1, 'kcal/mol'), + E0 = (3.64, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 123, - label = "C/H3/Cd;Cd_rad/NonDeC", + index = 510, + label = "C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 *3 O 1 {3,S} +5 C 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {5,S} +13 H 0 {5,S} +14 H 0 {5,S} """, kinetics = ArrheniusEP( - A = (5520000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.119, 'cm^3/(mol*s)'), + n = 3.9, alpha = 0, - E0 = (7.5, 'kcal/mol'), + E0 = (1.81, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" - +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 124, - label = "C/H2/NonDeC;C_rad/CtCsS", + index = 511, + label = "C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (0.374, 'cm^3/(mol*s)'), - n = 4.24, + A = (3.21e-06, 'cm^3/(mol*s)'), + n = 5.28, alpha = 0, - E0 = (21.9, 'kcal/mol'), + E0 = (7.78, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 2.894e-01 * (T/K)^3.7 * exp(-9.78 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C2H6 + iso-C4H9 = iso-C4H10 + C2H5. The new rate coefficient expression is faster +by 10-100x over of the valid temperature range. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 124, - label = "C/H3/Cd;Cd_rad/OneDe", + index = 512, + label = "C/H/Cs2/Cs\O;C_rad/H2/Cs\H3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 *2 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (1950000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1.41e-05, 'cm^3/(mol*s)'), + n = 4.83, alpha = 0, - E0 = (14.2, 'kcal/mol'), + E0 = (4.37, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" - +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 5.41e-01 * (T/K)^3.46 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + C2H5 = C2H6 + tert-C4H9. The new rate coefficient expression is +in good agreement with this expression (within a factor of 1.6 over the valid temperature range). """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 125, - label = "C/H3/Cd;C_rad/H2/Ct", + index = 513, + label = "C/H2/Cs\Cs2/O;C_rad/H2/Cs\H3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 *1 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 *2 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (7580000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (4.25e-06, 'cm^3/(mol*s)'), + n = 5.01, alpha = 0, - E0 = (18.2, 'kcal/mol'), + E0 = (5.01, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 126, - label = "C/H3/Cd;C_rad/H/OneDeC", + index = 514, + label = "C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 *3 O 1 {3,S} +5 C 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {5,S} +13 H 0 {5,S} +14 H 0 {5,S} """, kinetics = ArrheniusEP( - A = (509000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.00507, 'cm^3/(mol*s)'), + n = 4.52, alpha = 0, - E0 = (18.5, 'kcal/mol'), + E0 = (2.34, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 127, - label = "C/H3/Cd;C_rad/Cs2", + index = 515, + label = "C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 *2 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (332000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (5.49, 'cm^3/(mol*s)'), + n = 3.33, alpha = 0, - E0 = (18.4, 'kcal/mol'), + E0 = (0.63, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H3/c1-2/h1H,2H2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H4/c1-2/h1-2H2 (external symmetry number = 4, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 9.04e-01 * (T/K)^3.46 * exp(-2.60 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + C2H3 = C2H4 + tert-C4H9. The new rate coefficient is faster by 4-10x +over the valid temperature range. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 128, - label = "H2;H_rad", + index = 516, + label = "C/H3/Cs\H2\Cs|O;Cd_Cd\H2_rad/Cs", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} {9,S} +7 H 0 {2,S} +8 H 0 {2,S} +9 O 0 {6,S} """, group2 = """ -1 *3 H 1 +1 C 0 {2,D} {4,S} {5,S} +2 *3 C 1 {1,D} {3,S} +3 Cs 0 {2,S} +4 H 0 {1,S} +5 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (23700000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3.11e-05, 'cm^3/(mol*s)'), + n = 4.87, alpha = 0, - E0 = (9.4, 'kcal/mol'), + E0 = (3.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 129, - label = "H2;C_methyl", + index = 517, + label = "C/H2/Cs\Cs2/O;Cd_Cd\H2_rad/Cs", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 *1 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 *2 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 {2,D} {4,S} {5,S} +2 *3 C 1 {1,D} {3,S} +3 Cs 0 {2,S} +4 H 0 {1,S} +5 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (2950000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.0128, 'cm^3/(mol*s)'), + n = 4.09, alpha = 0, - E0 = (14.1, 'kcal/mol'), + E0 = (1.31, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 130, - label = "H2;C_rad/H2/Cd", + index = 518, + label = "C/H2/CO\H/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *1 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,D} {10,S} +4 O 0 {3,D} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 *2 H 0 {2,S} +9 H 0 {2,S} +10 H 0 {3,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (2870000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.000156, 'cm^3/(mol*s)'), + n = 4.31, alpha = 0, - E0 = (25.6, 'kcal/mol'), + E0 = (3.39, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 131, - label = "H2;Cd_pri_rad", + index = 519, + label = "C/H/Cs2/Cs\O;C_rad/H/CO\H/Cs\H3", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 *2 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,D} {9,S} +4 O 0 {3,D} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {3,S} """, kinetics = ArrheniusEP( - A = (4490000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.000485, 'cm^3/(mol*s)'), + n = 4.37, alpha = 0, - E0 = (10.3, 'kcal/mol'), + E0 = (9.66, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 132, - label = "H2;C_rad/Cs3", + index = 520, + label = "C/H2/Cs\Cs2/O;C_rad/H/CO\H/Cs\H3", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 *1 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 *2 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,D} {9,S} +4 O 0 {3,D} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {3,S} """, kinetics = ArrheniusEP( - A = (308000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.00184, 'cm^3/(mol*s)'), + n = 4.02, alpha = 0, - E0 = (14.8, 'kcal/mol'), + E0 = (7.92, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 133, - label = "H2;C_rad/H2/Cs", + index = 521, + label = "C/H/Cs2CO;H_rad", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (457000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (20800000.0, 'cm^3/(mol*s)'), + n = 1.84, alpha = 0, - E0 = (14.8, 'kcal/mol'), + E0 = (3.03, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/H (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7O/c1-4(2)3-5/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/H2/h1H (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 134, - label = "H2;C_rad/H/NonDeC", + index = 522, + label = "C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 Cs 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} {5,S} {6,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} """, kinetics = ArrheniusEP( - A = (304000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (7.52e-08, 'cm^3/(mol*s)'), + n = 5.77, alpha = 0, - E0 = (15.1, 'kcal/mol'), + E0 = (12.04, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h2-4H,1H3/ (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 135, - label = "H2;C_rad/H/OneDeC", + index = 524, + label = "C/H3/Cd;O_rad/NonDeO", group1 = """ -1 *1 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (1820000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.00057833, 'cm^3/(mol*s)'), + n = 4.65, alpha = 0, - E0 = (27, 'kcal/mol'), + E0 = (9.78, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""SSM due to lack of better value ref rate rule 525""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +This rate rules matches C=C-CH3 + HO-O* <=> C=C-CH2* + H2O2 + +Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 525) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 136, - label = "H2;C_rad/Cs2", + index = 525, + label = "C/H3/Cd\H_Cd\H\Cs;O_rad/NonDeO", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 Cs 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (430000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.00057833, 'cm^3/(mol*s)'), + n = 4.65, alpha = 0, - E0 = (27.6, 'kcal/mol'), + E0 = (9.78, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 137, - label = "H2;Cd_rad/NonDeC", + index = 526, + label = "H2O2;Cd_rad/NonDeC", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ @@ -6521,5157 +7311,4321 @@ 3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (3010000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.4375, 'cm^3/(mol*s)'), + n = 3.59, alpha = 0, - E0 = (10.6, 'kcal/mol'), + E0 = (-4.03, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""SSM due to lack of better value ref rate rule 527""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O* + +Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 527) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 138, - label = "H2;Cd_rad/OneDe", + index = 527, + label = "H2O2;Cd_Cd\H\Cs_rad/Cs", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 {1,S} {3,D} +3 C 0 {2,D} {4,S} {8,S} +4 Cs 0 {3,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {3,S} """, kinetics = ArrheniusEP( - A = (2370000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.4375, 'cm^3/(mol*s)'), + n = 3.59, alpha = 0, - E0 = (18.2, 'kcal/mol'), + E0 = (-4.03, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 139, - label = "H2;C_rad/H2/Ct", + index = 528, + label = "C/H2/OneDeC;O_rad/NonDeO", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (2910000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.000254, 'cm^3/(mol*s)'), + n = 4.59, alpha = 0, - E0 = (23, 'kcal/mol'), + E0 = (7.16, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""SSM due to lack of better value ref rate rule 529""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +This rate rules matches Cs-CH2-C=C + HO-O* <=> Cs-CH*-C=C + H2O2 + +Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 529) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 140, - label = "H2;C_rad/H/OneDeC", + index = 529, + label = "C/H2/Cd\H_Cd\H2/Cs\H3;O_rad/NonDeO", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *1 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,D} {10,S} +4 C 0 {3,D} {11,S} {12,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 *2 H 0 {2,S} +9 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {4,S} +12 H 0 {4,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (534000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.000254, 'cm^3/(mol*s)'), + n = 4.59, alpha = 0, - E0 = (24, 'kcal/mol'), + E0 = (7.16, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to get per-H value. +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 141, - label = "H2;C_rad/Cs2", + index = 530, + label = "H2O2;Cd_pri_rad", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (420000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1, 'cm^3/(mol*s)'), + n = 3.52, alpha = 0, - E0 = (24.7, 'kcal/mol'), + E0 = (-7.48, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom.""", + rank = 5, + shortDesc = u"""SSM due to lack of better value ref rate rule 531""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +This rate rules matches C-HC=CH* + H2O2 <=> C-HC=CH2 + HO=O* + +Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 531) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 142, - label = "C/H3/Cs;O_pri_rad", + index = 531, + label = "H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} {6,S} +3 C 0 {2,S} {4,D} {7,S} +4 *3 C 1 {3,D} {8,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {4,S} """, kinetics = ArrheniusEP( - A = (5930000.0, 'cm^3/(mol*s)'), - n = 1.8, + A = (1, 'cm^3/(mol*s)'), + n = 3.52, alpha = 0, - E0 = (1.431, 'kcal/mol'), + E0 = (-7.48, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)""", + shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: primary (a) -Verified by Karma James - -**HOWEVER** This entry should probably use the numbers for primary(d) not primary(a). -Primary(a) is for a primary on neopentane; primary(d) is for a primary on propane. -Richard West. (Updated accordingly). - -These numbers reported by Curran et al. were apparently taken from -N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 - -Rate expression is changed to per H.(divided by 3) -Yushi Suzuki +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 143, - label = "C/H2/NonDeC;O_pri_rad", + index = 533, + label = "C_methane;C2b", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,T} +2 C 1 {1,T} """, kinetics = ArrheniusEP( - A = (450000, 'cm^3/(mol*s)'), - n = 2, + A = (7500000000000.0, 'cm^3/(mol*s)', '+|-', 1600000000000.0), + n = 0, alpha = 0, - E0 = (-1.133, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1.05, 'kcal/mol', '+|-', 0.12), + Tmin = (294, 'K'), + Tmax = (376, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + rank = 4, + shortDesc = u"""Matsugi et al 10.1021/jp1012494""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: secondary (b) - -Verified by Karma James - -These numbers reported by Curran et al. were apparently taken from -N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 - - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki +For CH4 + C2 = CH3 + C2H + +J. Phys. Chem. A 2010, 114, 4580-4585 +http://dx.doi.org/10.1021/jp1012494 + +Rate Constants and Kinetic Isotope Effects on the Reaction of C2($X^1\Sigma_g^+$) with CH4 and CD4. +Akira Matsugi, Kohsuke Suma, and Akira Miyoshi + +It was measured at pretty low temperatures (294-376), but also calculated ab initio. The calculated +rates are plotted but the expression is not reported. + + k = (10.0 +- 2.1)E-11 exp[-(4.4+-0.5 kJ mol)/RT] cm3 molecule-1 s-1 +which gives + A = 6e13+-1.3e13 cm3/mole/s + n = 0 + Ea = 1.05+-0.12 kcal/mol +The degeneracy of this reaction is 8 though, so per-site A is: + A = 7.5e12+-1.6e12 + +(See also doi:10.1063/1.3480395 for reactions of C2, but that may be the wrong electronic state.) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 144, - label = "C/H/Cs3;O_pri_rad", + index = 534, + label = "H2O2;O_rad/Cd\H_Cd\H\Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 O 1 {2,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} {5,S} {6,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} """, kinetics = ArrheniusEP( - A = (1700000.0, 'cm^3/(mol*s)'), - n = 1.9, + A = (0.03495, 'cm^3/(mol*s)', '*|/', 3), + n = 3.75, alpha = 0, - E0 = (-1.451, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (10.89, 'kcal/mol', '+|-', 2), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + rank = 3, + shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: tertiary (c) - -Verified by Karma James - -These numbers reported by Curran et al. were apparently taken from -N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 +Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* +Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 6.99e-2 (T/1K)^3.75 exp(-10.89 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be ~10^3 times faster +than calculations of MHS. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 145, - label = "C/H3/Cs;O_atom_triplet", + index = 535, + label = "H2O2;O_rad/OneDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 O 2T +1 *3 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = ArrheniusEP( - A = (950, 'cm^3/(mol*s)'), - n = 3.05, + A = (0.03495, 'cm^3/(mol*s)', '*|/', 3), + n = 3.75, alpha = 0, - E0 = (3.123, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (10.89, 'kcal/mol', '+|-', 2), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + rank = 3, + shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 534.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: primary (a) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki +Rxn family nodes: H2O2 + O_rad/OneDeC + +The rate coefficient for this node was taken from node 534 (H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3) +by analogy: HOOH + *O-C=R. Discussed with MRH. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 146, - label = "C/H2/NonDeC;O_atom_triplet", + index = 536, + label = "H2O2;OOC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 O 2T +1 *3 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} """, kinetics = ArrheniusEP( - A = (23900, 'cm^3/(mol*s)'), - n = 2.71, + A = (0.092, 'cm^3/(mol*s)', '*|/', 3), + n = 3.96, alpha = 0, - E0 = (2.106, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (6.63, 'kcal/mol', '+|-', 2), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + rank = 3, + shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: secondary (b) - -Verified by Karma James - - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki +Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* +Rxn family nodes: H2O2 + OOCH3 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 1.84e-1 (T/1K)^3.96 exp(-6.63 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be 1-3 orders of magnitude faster +than calculations of MHS. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 147, - label = "C/H/Cs3;O_atom_triplet", + index = 537, + label = "H2O2;O_rad/NonDeO", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 O 2T +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (383000, 'cm^3/(mol*s)'), - n = 2.41, + A = (0.092, 'cm^3/(mol*s)', '*|/', 3), + n = 3.96, alpha = 0, - E0 = (1.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (6.63, 'kcal/mol', '+|-', 2), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + rank = 3, + shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 536.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: tertiary (c) - -Verified by Karma James - - -This rate parameter actually comes from following new mechanism for PRF. - -https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/prf_2d_mech.txt - -Yushi Suzuki +Rxn family nodes: H2O2 + O_rad/NonDeO + +The rate coefficient for this node was taken from node 536 (H2O2 + OOCH3) +by analogy: HOOH + *O-O-R. Discussed with MRH. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 148, - label = "C/H/Cs3;C_rad/H2/S", + index = 538, + label = "C/H2/Cd\H_Cd\H2/Cs\H3;OOC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *1 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,D} {10,S} +4 C 0 {3,D} {11,S} {12,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 *2 H 0 {2,S} +9 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {4,S} +12 H 0 {4,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} """, kinetics = ArrheniusEP( - A = (0.0094, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00741, 'cm^3/(mol*s)', '*|/', 3), + n = 4.313, alpha = 0, - E0 = (9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (8.016, 'kcal/mol', '+|-', 2), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", longDesc = u""" - +MRH CBS-QB3 calculations w/1d hindered rotor corrections +Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 + +This reaction was of interest to MRH/MHS because the butanol model was sensitive to its kinetics +(in particular, the C4H8-1 predicted concentration for 10-atm JSR simulations between 800-1000 K). +The original mechanism had an estimate that was much faster than these new calculations (the RMG old +k(T) was 50-100x faster than these calculations between 800-1000 K). + +MRH computed these kinetics using the CBS-QB3 method. Hindered rotor corrections were accounted for in all species: + CH3CH2CH=CH2: -CH3 and -CH2CH3 rotor + OOCH3: -CH3 rotor + TS: -CH3 and -CH=CH2 rotor of react1, -CH3 and -OCH3 of react2, and -OOCH3 between react1 and react2 + HOOCH3: -CH3 and -OCH3 rotor + CH3CHCH=CH2: -CH3 and -CH=CH2 rotor +External symmetry number of all speces was 1. k(T) was computed from 600 - 2000 K, in 200 K intervals. An +asymmetric Eckart tunneling correction was used. + +The computed k(T) was 1.482e-02 * (T/1K)^4.313 * exp(-8.016 kcal/mol / RT) cm3 mol-1 s-1. +MRH divided the pre-exponential by 2 to account for the reaction path degeneracy. + +NOTE: Running PopulateReactions before and after this number produced results that differed by less than a factor +of three. New numbers in the RMG database thus lead to an improvement in the RMG estimate (RMG works!). Also, +this computed rate coefficient is a factor of 10 faster than Tsang's recommendation for C3H6 + OOCH3 = HOOCH3 + allyl; +his stated uncertainty is a factor of ten. However, one would expect abstraction from the secondary carbon of +1-butane to be faster than the primary carbon of propene, because the C-H bond strength should be weaker. So, +this calculation is in reasonable agreement with the literature. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 148, - label = "C/H3/Cs;O_rad/NonDeO", + index = 539, + label = "H2O2;C_rad/H2/Cd\H_Cd\H2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {4,S} {5,S} +2 C 0 {1,S} {3,D} {6,S} +3 C 0 {2,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (2800000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.01755, 'cm^3/(mol*s)', '*|/', 3), + n = 4.22, alpha = 0, - E0 = (20.435, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (9.86, 'kcal/mol', '+|-', 2), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + rank = 3, + shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: primary (a) -Verified by Karma James - -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki +MHS CBS-QB3 calculations w/1d hindered rotor corrections +Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 3.51e-2 (T/1K)^4.22 exp(-9.86 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be ~2 orders of magnitude faster +than calculations of MHS. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 149, - label = "C/H/Cs3;C_rad/H/CsS", + index = 540, + label = "CO/H/Cs\Cs|Cs;O_rad/NonDeO", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0168, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000191, 'cm^3/(mol*s)', '*|/', 3), + n = 4.25, alpha = 0, - E0 = (9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (0.81, 'kcal/mol', '+|-', 2), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", longDesc = u""" - +MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) +Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. With the difference that the k(T) was calculated from 600 to 2000 K, in 200 K increments. + +MHS computed the fitted Arrhenius expression to be: k(T) = 1.91e-4 (T/1K)^4.25 exp(-0.81 kcal mol-1 / RT) cm3 mol-1 s-1. +The uncertainty in the E0 was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 149, - label = "C/H2/NonDeC;O_rad/NonDeO", + index = 541, + label = "C/H3/Cb;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (2800000000000.0, 'cm^3/(mol*s)'), + A = (4200000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (17.686, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (2.59, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + rank = 3, + shortDesc = u"""Tully et al. experimental data (changed to per H)""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: secondary (b) -Verified by Karma James - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 150, - label = "C/H/Cs3;C_rad/Cs2S", + index = 542, + label = "C/H2/Cb;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} +5 Cb 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00677, 'cm^3/(mol*s)'), - n = 4.24, + A = (4200000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (2.59, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""Tully et al. experimental data (changed to per H)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 150, - label = "C/H/Cs3;O_rad/NonDeO", + index = 543, + label = "C/H/Cb;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 Cb 0 {1,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (2800000000000.0, 'cm^3/(mol*s)'), + A = (4200000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (16.013, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (2.59, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + rank = 3, + shortDesc = u"""Tully et al. experimental data (changed to per H)""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: tertiary (c) - -Verified by Karma James """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 151, - label = "C/H/Cs3;Cd_rad/NonDeS", + index = 544, + label = "C/H3/Cb;O_rad/NonDeO", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0562, 'cm^3/(mol*s)'), - n = 4.24, + A = (132000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (14.08, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: primary (a) - -Verified by Karma James -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 151, - label = "C/H3/Cs;O_rad/NonDeC", + index = 545, + label = "C/H2/Cb;O_rad/NonDeO", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +4 C 0 {1,S} +5 Cb 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (52700000000.0, 'cm^3/(mol*s)'), + A = (133000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (11.3, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 152, - label = "C/H/Cs3;C_rad/H/CdS", + index = 546, + label = "C/H/Cb;O_rad/NonDeO", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 Cb 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 O 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0928, 'cm^3/(mol*s)'), - n = 4.24, + A = (133000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (20.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (11.3, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 5, + shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 152, - label = "C/H2/NonDeC;O_rad/NonDeC", + index = 547, + label = "C/H3/Cb;O2b", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (55000000000.0, 'cm^3/(mol*s)'), + A = (600000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (39.71, 'kcal/mol'), + Tmin = (700, 'K'), + Tmax = (1200, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + rank = 3, + shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: secondary (b) - -Verified by Karma James -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 153, - label = "C/H/Cs3;C_rad/CdCsS", + index = 548, + label = "C/H2/Cb;O2b", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} +5 Cb 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (0.0117, 'cm^3/(mol*s)'), - n = 4.24, + A = (600000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (20.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (39.71, 'kcal/mol'), + Tmin = (700, 'K'), + Tmax = (1200, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 5, + shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 153, - label = "C/H/Cs3;O_rad/NonDeC", + index = 549, + label = "C/H/Cb;O2b", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 Cb 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (19000000000.0, 'cm^3/(mol*s)'), + A = (600000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (39.71, 'kcal/mol'), + Tmin = (700, 'K'), + Tmax = (1200, 'K'), ), - reference = None, - referenceType = "", rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: tertiary (c) - -Verified by Karma James """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 154, - label = "C/H/Cs3;C_rad/H/CtS", + index = 550, + label = "ROOH_pri;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0552, 'cm^3/(mol*s)'), - n = 4.24, + A = (2.51e-11, 'cm^3/(mol*s)'), + n = 6.77, alpha = 0, - E0 = (19.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (-8.6, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 5, + shortDesc = u"""[AJ]Assumed to be same as for ROOH_sec""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 154, - label = "C/H3/Cs;O2b", + index = 551, + label = "ROOH_sec;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (7000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2.51e-11, 'cm^3/(mol*s)'), + n = 6.77, alpha = 0, - E0 = (50.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (-8.6, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + rank = 3, + shortDesc = u"""[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: primary (a) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 155, - label = "C/H/Cs3;C_rad/CtCsS", + index = 552, + label = "ROOH_pri;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} +2 H 0 {1,S} +3 H 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.226, 'cm^3/(mol*s)'), - n = 4.24, + A = (2.51e-11, 'cm^3/(mol*s)'), + n = 6.77, alpha = 0, - E0 = (20, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (-8.6, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 5, + shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 155, - label = "C/H2/NonDeC;O2b", + index = 553, + label = "ROOH_sec;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (7000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2.51e-11, 'cm^3/(mol*s)'), + n = 6.77, alpha = 0, - E0 = (48.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (-8.6, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: secondary (b) - -Verified by Karma James -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 156, - label = "C/H/Cs3;O2b", + index = 554, + label = "ROOH_pri;C_rad/OOH/Cs/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 O 0 {2,S} """, kinetics = ArrheniusEP( - A = (7000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (5.066e-14, 'cm^3/(mol*s)'), + n = 7.18, alpha = 0, - E0 = (46.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (-5.27, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 5, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: tertiary (c) -Verified by Karma James """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 157, - label = "H2;O2b", + index = 555, + label = "ROOH_sec;C_rad/OOH/Cs/Cs", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 O 0 {2,S} """, kinetics = ArrheniusEP( - A = (72500000000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 0, + A = (5.066e-14, 'cm^3/(mol*s)'), + n = 7.18, alpha = 0, - E0 = (56.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (800, 'K'), + E0 = (-5.27, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + rank = 3, + shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2 + O2 --> H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1091, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 3,2. - -Verified by Karma James -pg. 1109: Discussion of evaluated data - -Recommended value computed using reverse rate and thermodynamics - -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 158, - label = "H2;Cd_pri_rad", + index = 556, + label = "ROOH_pri;CO_rad/NonDe", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} """, kinetics = ArrheniusEP( - A = (4730, 'cm^3/(mol*s)'), - n = 2.56, + A = (0.0009569, 'cm^3/(mol*s)'), + n = 4.45, alpha = 0, - E0 = (5.03, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), + E0 = (0.54, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Knyazev et al. [119] Transition state theory.""", + rank = 5, + shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", longDesc = u""" -[119] Knyazev, V.D; Bencsura, A.; Stoliarov, S.I.; Slagle, I.R. J. Phys. Chem. 1996, 100, 11346. -H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 9.45E+03), to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 159, - label = "H2;Cd_pri_rad", + index = 557, + label = "ROOH_sec;CO_rad/NonDe", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} """, kinetics = ArrheniusEP( - A = (11100, 'cm^3/(mol*s)'), - n = 2.48, + A = (0.0009569, 'cm^3/(mol*s)'), + n = 4.45, alpha = 0, - E0 = (7.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (3500, 'K'), + E0 = (0.54, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mebel et al. [120] Transition state theory.""", + shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", longDesc = u""" -[120] Mebel, A.M.; Morokuma, K.; Lin, M.C. J Chem. Phys. 1995, 103, 3440. -H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 160, - label = "H2;Cd_pri_rad", + index = 558, + label = "ROOH_pri;C_rad/H/CO/Cs", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 CO 0 {1,S} """, kinetics = ArrheniusEP( - A = (1580000000.0, 'cm^3/(mol*s)'), - n = 0.7, + A = (1.73e-10, 'cm^3/(mol*s)'), + n = 6.3, alpha = 0, - E0 = (5.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (-2.14, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Weissman et al. [121] Transition state theory.""", + rank = 5, + shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", longDesc = u""" -[121] Weissman, M.A.; Benson, S.W. J. Phys. Chem. 1988, 92, 4080. -H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 3.15E+09), to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 161, - label = "H2;Ct_rad/Ct", + index = 559, + label = "ROOH_sec;C_rad/H/CO/Cs", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ -1 *3 Ct 1 {2,T} -2 Ct 0 {1,T} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 CO 0 {1,S} """, kinetics = ArrheniusEP( - A = (5400000000000.0, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, + A = (1.73e-10, 'cm^3/(mol*s)'), + n = 6.3, alpha = 0, - E0 = (2.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), + E0 = (-2.14, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Baulch et al. [94] literature review.""", + rank = 5, + shortDesc = u"""[AJ] Assumed to be same as for C_rad/H2/CO""", longDesc = u""" -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -H2 + C2H --> H + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 863 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - C2H Radical Reactions. -Verified by Karma James - -pg.1013-1014: Discussion on evaluated data - -C2H+H2-->C2H2+H: Recommended rate coefficient is that reported by Koshi et al. Rate - -coefficient was computed for low temperatures, but extrapolation to higher temperatures -fits other reported data reasonably well. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 162, - label = "H2;Cb_rad", + index = 560, + label = "ROOH_pri;C_rad/H2/CO", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} """, kinetics = ArrheniusEP( - A = (28600, 'cm^3/(mol*s)'), - n = 2.43, + A = (1.73e-10, 'cm^3/(mol*s)'), + n = 6.3, alpha = 0, - E0 = (6.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (5000, 'K'), + E0 = (-2.14, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mebel et al. [122] Transition state theory.""", + rank = 5, + shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", longDesc = u""" -[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. -H2 + phenyl --> H + benzene C.D.W divided original rate expression by 2 ( from A = 5.71E+04), to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 163, - label = "H2;CO_pri_rad", + index = 561, + label = "ROOH_sec;C_rad/H2/CO", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} """, kinetics = ArrheniusEP( - A = (900000, 'cm^3/(mol*s)', '*|/', 5), - n = 2, + A = (1.73e-10, 'cm^3/(mol*s)'), + n = 6.3, alpha = 0, - E0 = (17.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), + E0 = (-2.14, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + rank = 3, + shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2 + HCO --> H + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,2. - -Verified by Karma James - -pg. 1147: Discussion of evaluated data - -Recommended value computed using reverse rate and thermodynamics -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 164, - label = "H2;CO_rad/NonDe", + index = 562, + label = "CS/H/NonDeC;C_rad/H/CsS", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (2060000.0, 'cm^3/(mol*s)', '*|/', 3), - n = 1.82, + A = (4.36e-10, 'cm^3/(mol*s)'), + n = 4.56, alpha = 0, - E0 = (17.61, 'kcal/mol'), + E0 = (4.77, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + rank = 3, + shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2 + CH3CO --> H + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -pg. 1229: Discussion on evaluated data -No experimental data for forward rxn, at the time - -Reviewers noticed that k(H+HCHO=H2+HCO) / k(H+CH3CHO=H2+CH3CO) ~ 2, due to double the number of H atoms available - -Used 0.5*k(H+HCHO=H2+HCO) and equilibrium constant to compute recommended rate expression - -Verified by MRH on 10Aug2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 165, - label = "H2;O_pri_rad", + index = 563, + label = "CS/H/NonDeC;C_rad/H2/Cs", group1 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (910000000.0, 'cm^3/(mol*s)'), - n = 1.21, + A = (0.377, 'cm^3/(mol*s)'), + n = 3.63, alpha = 0, - E0 = (4.71, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2400, 'K'), + E0 = (3.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Isaacson [123] Transition state theory.""", + shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", longDesc = u""" -[123] Isaacson, A.D. J. Chem. Phys. 1997, 107, 3832. -H2 + O2 --> H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. -166. [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. - -H2 + CH3O --> H + CH3OH The calculated reverse rate constants are in good agreement with experiment. (This is -R1 in the paper) - -C.D.W divided original rate expression by 2, to get rate expression per H atom. - -Verified by Greg Magoon; maximum error of fitted expression from tabular data for forward rate constant, kr1 is 15% (cf. p. 3758) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 166, - label = "H2;O_rad/NonDeC", + index = 1001, + label = "C/H3/O;H_rad", group1 = """ -1 *1 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 O 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0632, 'cm^3/(mol*s)'), - n = 4, + A = (451, 'cm^3/(mol*s)'), + n = 3.2, alpha = 0, - E0 = (4.91, 'kcal/mol'), + E0 = (3.49, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 2, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + shortDesc = u"""Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09""", longDesc = u""" - +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. + +CH3OH + H --> CH2OH + H2 (Rxn. R2 in paper) + +divided original rate expression by 3 to get rate expression per H atom. + +Created by Greg Magoon; maximum error of fitted expression from tabular data for kr2 is 20% (cf. p. 3758); rank of 2 assigned based on rank for other values reported in the paper in the rateLibrary (also 2) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 167, - label = "C_methane;O2b", + index = 1002, + label = "C/H/Cs2/Cs\O;C_rad/H/Cs\H3/Cs\H3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 *2 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 C 0 {2,S} {4,S} {5,S} {6,S} +2 *3 C 1 {1,S} {3,S} {7,S} +3 C 0 {2,S} {8,S} {9,S} {10,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {2,S} +8 H 0 {3,S} +9 H 0 {3,S} +10 H 0 {3,S} """, kinetics = ArrheniusEP( - A = (9925000000000.0, 'cm^3/(mol*s)', '*|/', 10), - n = 0, + A = (2.35e-06, 'cm^3/(mol*s)'), + n = 4.84, alpha = 0, - E0 = (56.83, 'kcal/mol'), - Tmin = (500, 'K'), + E0 = (4.27, 'kcal/mol'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH4 + O2 --> CH3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. - -Verified by Karma James - -pg.483: Discussion on evaluated data - -O2+CH4 --> HO2+CH3: Recommended data based on experimental value for CH2O + O2 --> - -HO2 + HCO. Assumes equal A factor per C-H bond and Ea = deltaH. -MRH 31-Aug-2009 +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 1.51e-03 * (T/K)^4.2 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + iso-C3H7 = C3H8 + tert-C4H9. The new rate coefficient expression is +in good agreement with this expression (within a factor of 3.5 over the valid temperature range). """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 168, - label = "C_methane;C_rad/H2/Cs", + index = 1184, + label = "S/H/NonDeC;CS_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0216, 'cm^3/(mol*s)', '*|/', 2), - n = 4.14, + A = (395, 'cm^3/(mol*s)'), + n = 3.17, alpha = 0, - E0 = (12.56, 'kcal/mol'), + E0 = (0.6, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + C2H5 --> CH3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. -pg. 1177: Discussion on evaluated data - -No experimental data for forward rxn, at the time - -Recommended data from reverse rate and equilibrium constant - -Verified by MRH on 10Aug2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 169, - label = "C_methane;C_rad/H/NonDeC", + index = 1185, + label = "CS_pri;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.000181, 'cm^3/(mol*s)', '*|/', 2), - n = 4.4, + A = (83200, 'cm^3/(mol*s)'), + n = 2.3, alpha = 0, - E0 = (10.79, 'kcal/mol'), + E0 = (-0.1, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang et al. [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -CH4 + iso-C3H7 --> CH3 + C3H8 C.D.W divided original rate expression by 4, to get rate expression per H atom. -pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,10. - -Verified by Karma James - -pg. 935: Discussion on evaluated data - -Entry 42,10: No data available at the time. Author recommends rate coefficient - -expression based on reverse rate and equilibrium constant. -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 170, - label = "C_methane;Ct_rad/Ct", + index = 1192, + label = "S_pri;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} """, group2 = """ -1 *3 Ct 1 {2,T} -2 Ct 0 {1,T} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (453000000000.0, 'cm^3/(mol*s)', '*|/', 10), - n = 0, + A = (23300, 'cm^3/(mol*s)'), + n = 2.61, alpha = 0, - E0 = (0.5, 'kcal/mol'), + E0 = (11.35, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + rank = 3, + shortDesc = u"""CAC calculation CBS-QB3 1dhr""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + C2H --> CH3 + C2H2 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,10. - -Verified by Karma James - -pg. 1220: Discussion of evaluated data -Recommended data is expression given by Brown and Laufer (1981). - -They computed the pre-exponential factor by the bond energy-bond order (BEBO) method - -and combined that with experimental k at room temperature to yield Arrhenius expression -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 171, - label = "C_methane;Cb_rad", + index = 1193, + label = "S/H/NonDeC;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (500000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3490, 'cm^3/(mol*s)'), + n = 3.13, alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (560, 'K'), - Tmax = (1410, 'K'), + E0 = (-1.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Heckmann et al. [124]""", + rank = 3, + shortDesc = u"""CAC calculation CBS-QB3 1dhr""", longDesc = u""" -[124] Heckmann, E.; Hippler, H. Troe, J. Sypm. Int. Combust. Proc. 1996, 26, 543. -Absolute value measured directly (excitation technique: thermal, analytical technique: vis-UV absorption) CH4 + phenyl --> benzene -C.D.W divided original rate expression by 4, to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 172, - label = "C_methane;CO_pri_rad", + index = 1194, + label = "S/H/NonDeC;O_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1820, 'cm^3/(mol*s)', '*|/', 5), - n = 2.85, + A = (28400, 'cm^3/(mol*s)'), + n = 2.79, alpha = 0, - E0 = (22.46, 'kcal/mol'), + E0 = (2.64, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + rank = 3, + shortDesc = u"""CAC calculation CBS-QB3 1dhr""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + HCO --> CH3 + CH2O C.D.W divided original rate expression by 4, to get rate expression per H atom. -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,10. - -Verified by Karma James - -pg. 1150: Discussion on evaluated data - -Recommended data computed using reverse rate and equilibrium constant - -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 173, - label = "C_methane;CO_rad/NonDe", + index = 1195, + label = "S_pri;O_rad/OneDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = ArrheniusEP( - A = (543, 'cm^3/(mol*s)', '*|/', 5), - n = 2.88, + A = (641, 'cm^3/(mol*s)'), + n = 2.6, alpha = 0, - E0 = (21.46, 'kcal/mol'), + E0 = (-8.23, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = u"""CAC calculation CBS-QB3 *HO approx*""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + CH3CO --> CH3 + CH3CHO C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,10. - -Verified by Karma James - -pg. 1231: Discussion on evaluated data -Recommended number computed from reverse rate and equilibrium constant - -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 174, - label = "C_methane;O_pri_rad", + index = 1196, + label = "C/H2/CsS;CO_rad/NonDe", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.385, 'cm^3/(mol*s)'), - n = 3.95, + A = (14.1, 'cm^3/(mol*s)'), + n = 3.53, alpha = 0, - E0 = (0.55, 'kcal/mol'), - Tmin = (223, 'K'), - Tmax = (2400, 'K'), + E0 = (13.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Melissas and Truhlar [125] Transition state theory.""", + shortDesc = u"""CAC calculation CBS-QB3 1dhr""", longDesc = u""" -[125] Melissas, V.S.; Truhlar, D.G. J. Chem. Phys. 1993,99,1010. -CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 175, - label = "C_methane;O_pri_rad", + index = 1197, + label = "C/H/CsOS;Cs_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} """, kinetics = ArrheniusEP( - A = (3930000.0, 'cm^3/(mol*s)', '*|/', 1.41), - n = 1.83, + A = (0.00668, 'cm^3/(mol*s)'), + n = 4.12, alpha = 0, - E0 = (2.78, 'kcal/mol'), - Tmin = (240, 'K'), - Tmax = (2500, 'K'), + E0 = (2.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + rank = 3, + shortDesc = u"""CAC calculation CBS-QB3 1dhr""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James -pg.571-572: Discussion on evaluated data - -OH+CH4 --> H2O+CH3: "The preferred value of k is that obtained experimentally by - -Madronich and Felder which predicts very precisely the data obtained between -240 and 2000K." -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 176, - label = "C_methane;O_pri_rad", + index = 1198, + label = "S/H/CO;Cs_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 CO 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} """, kinetics = ArrheniusEP( - A = (25500000.0, 'cm^3/(mol*s)'), - n = 1.6, + A = (58300, 'cm^3/(mol*s)'), + n = 1.97, alpha = 0, - E0 = (3.12, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1510, 'K'), + E0 = (-0.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Cohen et al. [101] Transition state theory.""", + shortDesc = u"""CAC calculation CBS-QB3 1dhr""", longDesc = u""" -[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. -CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 177, - label = "C_methane;O_rad/NonDeC", + index = 1199, + label = "C/H/CsOS;S_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 Cs 0 {1,S} +1 *3 S 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.000155, 'cm^3/(mol*s)'), - n = 5, + A = (2890, 'cm^3/(mol*s)'), + n = 2.95, alpha = 0, - E0 = (5.58, 'kcal/mol'), + E0 = (0.04, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + rank = 3, + shortDesc = u"""CAC calculation CBS-QB3 1dhr (py)""", longDesc = u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper) - -C.D.W divided original rate expression by 4 ( from A= 1.51E+09), to get rate expression per H atom. -Verified by Greg Magoon; cf. reverse reaction, #261, below """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 178, - label = "C_methane;O_rad/NonDeO", + index = 2001, + label = "C/H2/NonDeC_5ring_fused6_1;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (45300000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 0, + A = (0.0127, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (18.58, 'kcal/mol'), + E0 = (5.8, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + HO2 --> CH3 + H2O2 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1093, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 10,7. - -Verified by Karma James - -pg. 1131: Discussion on evaluated data -Recommended data is based on expression for HO2 attach on alkanes (Walker) - -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 179, - label = "C/H3/Cd;C_rad/H2/S", + index = 2002, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0014, 'cm^3/(mol*s)'), + A = (0.00147, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (10.1, 'kcal/mol'), + E0 = (6.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 179, - label = "C/H3/Cs;O2b", + index = 2003, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/NonDeC", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (10050000000000.0, 'cm^3/(mol*s)', '*|/', 10), - n = 0, + A = (0.00221, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (51.87, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -C2H6 + O2 --> C2H5 + HO2 C.D.W divided original rate expression by 6, to get rate expression per H atom. - -pg 417 Evaluated Kinetic Data for Combustion Modelling Table 1. Bimolecular reactions - O2 Reactions. (The value for E0 does not - -match the value in the reference, E0 RMG = 1.87; E0 Reference = 51.86) - -Verified by Karma James - -pg.484: Discussion on evaluated data - -O2+C2H6 --> HO2+C2H5: "The value given in the Walker review has been modified slightly - -to allow for the higher heat of formation of the C2H5 radical now recommended -and for an assumed equal A factor per C-H bond in CH2O+O2 and C2H6+O2." -*** NOTE: MRH agrees with KJ on discrepancy in RMG-stored E0. MRH is changing the value -of E0 in RMG from 1.87 kcal/mol to 51.87 kcal/mol. *** -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 180, - label = "C/H3/Cd;C_rad/H/CsS", + index = 2004, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/Cs3", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0025, 'cm^3/(mol*s)'), + A = (0.00066, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (10.2, 'kcal/mol'), + E0 = (6.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H6 + C2H --> C2H5 + C2H2 C.D.W divided original rate expression by 6, to get rate expression per H atom. -pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,11. - -Verified by Karma James - -pg. 1221: Discussion on evaluated data - -Recommended data is based on expression given by Brown and Laufer (1981). - -Brown and Laufer calculated pre-exponential factor by BEBO method and -combined calculation with experimental measurement of k at room temperature. -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 180, - label = "C/H3/Cs;Ct_rad/Ct", + index = 2005, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cd", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 Ct 1 {2,T} -2 Ct 0 {1,T} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (602000000000.0, 'cm^3/(mol*s)', '*|/', 3), - n = 0, + A = (0.0126, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (16.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 181, - label = "C/H3/Cd;C_rad/Cs2S", + index = 2006, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00101, 'cm^3/(mol*s)'), + A = (0.00567, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (9.9, 'kcal/mol'), + E0 = (18.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 181, - label = "C/H3/Cs;Cb_rad", + index = 2007, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/CdCs2", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (34800000000.0, 'cm^3/(mol*s)', '*|/', 2.35), - n = 0, + A = (0.000881, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (4.44, 'kcal/mol', '+|-', 0.18), - Tmin = (565, 'K'), - Tmax = (1000, 'K'), + E0 = (18.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Park et al. [126]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[126] Park, J.; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 64. -Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. - -Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3. The cavity ringdown spectroscopy and/or mass spectroscopy -have been used to monitor reactant and/or products. C2H6 + phenyl --> C2H5 + benzene. - -C.D.W divided original rate expression by 6 ( from A= 2.09E+11), to get rate expression per H atom. Original delta A = 2.0E+10. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 182, - label = "C/H3/Cd;Cd_rad/NonDeS", + index = 2008, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCd", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.00835, 'cm^3/(mol*s)'), + A = (0.019, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (2.4, 'kcal/mol'), + E0 = (24.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H6 + HCO --> C2H5 + CH2O C.D.W divided original rate expression by 6(from A = 4.69E+04), to get rate expression per H atom. - -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,11. - -Verified by Karma James - -pg. 1150: Discussion on evaluated data -Recommended data computed from reverse rate and equilibrium constant - -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 182, - label = "C/H3/Cs;CO_pri_rad", + index = 2009, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/CdCdCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (7820, 'cm^3/(mol*s)', '*|/', 5), - n = 2.72, + A = (0.000961, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (18.24, 'kcal/mol'), + E0 = (24.8, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 183, - label = "C/H3/Cd;C_rad/H/CdS", + index = 2010, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Ct", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0138, 'cm^3/(mol*s)'), + A = (0.00575, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (21.3, 'kcal/mol'), + E0 = (12.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 183, - label = "C/H3/Cs;CO_rad/NonDe", + index = 2011, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (3020, 'cm^3/(mol*s)', '*|/', 5), - n = 2.75, + A = (0.00136, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (17.53, 'kcal/mol'), + E0 = (14, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H6 + CH3CO --> C2H5 + CH3CHO C.D.W divided original rate expression by 6(from A = 1.81E+04), to get rate expression per H atom. - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,11. - -Verified by Karma James -pg. 1231: Discussion on evaluated data - -Recommended data computed using rate of C2H5+CH2O divided by 2 (since only one O=C-H - -hydrogen is present in CH3CHO) and equilibrium constant -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 184, - label = "C/H3/Cd;C_rad/CdCsS", + index = 2012, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/CtCs2", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00174, 'cm^3/(mol*s)'), + A = (0.000549, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (21.3, 'kcal/mol'), + E0 = (14.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. -C2H6 + OH --> C2H5 + H2O C.D.W divided original rate expression by 6, to get rate expression per H atom. - -pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.589-590: Discussion on evaluated data - -OH+C2H6 --> H2O+C2H5: "The preferred value of k is almost indistinguishable from the - -value obtained by Cohen from transition state calculations carried out for -temperatures between 300 and 2000K." -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 184, - label = "C/H3/Cs;O_pri_rad", + index = 2013, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCt", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (1200000.0, 'cm^3/(mol*s)', '*|/', 1.41), - n = 2, + A = (0.00577, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0.86, 'kcal/mol'), - Tmin = (250, 'K'), - Tmax = (2000, 'K'), + E0 = (19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 185, - label = "C/H3/CO;O_pri_rad", + index = 2014, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/CtCtCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 CO 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (517000, 'cm^3/(mol*s)'), - n = 2.2, + A = (0.000161, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (295, 'K'), - Tmax = (600, 'K'), + E0 = (19.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Taylor et al. [127] Transition state theory.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 185, - label = "C/H3/Cd;C_rad/H/CtS", + index = 2015, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cb", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0082, 'cm^3/(mol*s)'), + A = (0.0123, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (19.8, 'kcal/mol'), + E0 = (14.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. -CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) -C.D.W divided original rate expression by 3(from A = 1.55E+06), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 186, - label = "C/H3/Cd;C_rad/CtCsS", + index = 2016, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CbCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} +2 H 0 {1,S} +3 Cb 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0335, 'cm^3/(mol*s)'), + A = (0.00361, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (20.6, 'kcal/mol'), + E0 = (15, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper) -C.D.W divided original rate expression by 3 ( from A= 8.43E+08), to get rate expression per H atom. - -Verified by Greg Magoon """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 186, - label = "C/H3/O;C_methyl", + index = 2017, + label = "C/H2/NonDeC_5ring_fused6_1;C_rad/CbCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.000205, 'cm^3/(mol*s)'), - n = 4.9, + A = (9.77e-05, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (6.72, 'kcal/mol'), + E0 = (14.2, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 187, - label = "C/H3/O;O_pri_rad", + index = 2018, + label = "C/H2/NonDeC_5ring_fused6_1;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (8140, 'cm^3/(mol*s)'), - n = 2.8, + A = (0.0119, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (-0.42, 'kcal/mol'), + E0 = (1.2, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper) - -C.D.W divided original rate expression by 3 ( from A= 2.11E+11), to get rate expression per H atom. -Verified by Greg Magoon -**Note that R2 from this paper appears to be missing from the RMG library, so I have added it as 1001** """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 188, - label = "C/H2/NonDeC;O2b", + index = 2019, + label = "C/H2/NonDeC_5ring_fused6_1;Cd_rad/NonDeC", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (19850000000000.0, 'cm^3/(mol*s)', '*|/', 10), - n = 0, + A = (0.00672, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (47.69, 'kcal/mol'), + E0 = (1.7, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + O2 --> iso-C3H7 + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,3. - -//NOTE: For A value, Database value = 1.985E+13 and Reference value = 1.65E+13 - -Verified by Karma James - -NOTE: MRH computed Reference A value of 1.99E+13 (11Aug2009) - -pg. 899: Discussion on evaluated data - -Entry 40,3 (b): No data available at the time. The author "estimates" the rate -coefficient expressions (no indication of how). -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 189, - label = "C/H2/NonDeC;CH2_triplet", + index = 2020, + label = "C/H2/NonDeC_5ring_fused6_1;Cd_rad/Cd", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.755, 'cm^3/(mol*s)', '*|/', 10), - n = 3.46, + A = (0.00564, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (7.47, 'kcal/mol'), + E0 = (8.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH2 --> iso-C3H7 + CH3 C.D.W divided original rate expression by 2(from A = 1.51), to get rate expression per H atom. - -pg 892, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,26. -Verified by Karma James - -pg. 910: Discussion on evaluated data -Entry 40,26 (b): No data available at the time. Author estimates the rate coefficient - -expression as that of CH3+C3H8=i-C3H7+CH4. -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 190, - label = "C/H2/NonDeC;O_atom_triplet", + index = 2021, + label = "C/H2/NonDeC_5ring_fused6_1;Cb_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 O 2T +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (23900, 'cm^3/(mol*s)', '*|/', 2), - n = 2.71, + A = (0.0142, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (2.11, 'kcal/mol'), + E0 = (-1.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + O --> iso-C3H7 + OH C.D.W divided original rate expression by 2(from A = 4.77E+04), to get rate expression per H atom. -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,5. - -Verified by Karma James - -pg. 901: Discussion on evaluated data - -Entry 40,5 (b): The author notes "considerable scatter" among the existing data. The - -author computed Arrhenius A and n parameters using a BEBO calculation and performed -a "fit" on the data reported by Herron and Huie to obtain the Arrhenius E. This -rate coefficient expression is stated to fit 3 (of the 5) raw data reported. -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 191, - label = "C/H2/NonDeC;C_rad/H2/O", + index = 2022, + label = "C/H2/NonDeC_5ring_fused6_1;Cd_rad/Ct", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (30.2, 'cm^3/(mol*s)', '*|/', 5), - n = 2.95, + A = (0.00121, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (11.98, 'kcal/mol'), + E0 = (6.2, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH2OH --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2(from A = 6.03E+01), to get rate expression per H atom. - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -pg. 910: Discussion on evaluated data - -Entry 40,39 (b) - -No experimental data, at the time - -Recommended value for C3H8+CH2OH-->n-C3H7+CH3OH comes from rate for C2H6+CH2OH-->C2H5+CH3OH - -No discussion on where rate for C3H8+CH2OH-->i-C3H7+CH3OH comes from: - -A is ~ factor of 3 smaller (6 hydrogens vs 2 ... seems reasonable to MRH) -E is 1 kcal/mol smaller (more stable to form secondary radical than primary) -Verified by MRH on 10Aug2009 -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 192, - label = "C/H2/NonDeC;Cd_pri_rad", + index = 2024, + label = "C/H/Cs3_5ring_fused6;C_methyl", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} 3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (510, 'cm^3/(mol*s)', '*|/', 10), - n = 3.1, + A = (0.0183, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (8.82, 'kcal/mol'), + E0 = (7.8, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + C2H3 --> iso-C3H7 + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,19. - -Verified by Karma James - -pg. 906: Discussion on evaluated data -Entry 40,19 (b): No data available at the time. The author recommends the rate coefficient - -expression of C2H3+C2H6=C2H5+C2H4 for the rxn C2H3+C3H8=n-C3H7+C2H4. The author -assumes the ratio of secondary-to-primary H-atom abstraction for the rxn CH3+C3H8 -to obtain the recommended rate coefficient expression. -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 193, - label = "C/H2/NonDeC;Ct_rad/Ct", + index = 2025, + label = "C/H/Cs3_5ring_fused6;C_rad/H2/Cs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 Ct 1 {2,T} -2 Ct 0 {1,T} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (605000000000.0, 'cm^3/(mol*s)', '*|/', 3), - n = 0, + A = (0.0016, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (8.7, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + C2H --> iso-C3H7 + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,21. - -Verified by Karma James - -pg. 906-907: Discussion on evaluated data - -Entry 40,21 (b): No data available at the time. The author recommends the rate coefficient -of C2H6+C2H=C2H2+C2H5 for the rxn C3H8+C2H=C2H2+n-C3H7. Due to the high exothermicity -of the rxn, the author assumes the H-atom abstraction rxn is limited to the number -of H-atoms available, thus recommedning a rate coefficient equal to one-third that -recommended for C3H8+C2H=C2H2+n-C3H7. -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 194, - label = "C/H2/NonDeC;CO_pri_rad", + index = 2026, + label = "C/H/Cs3_5ring_fused6;C_rad/H/NonDeC", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (5400000.0, 'cm^3/(mol*s)', '*|/', 3), - n = 1.9, + A = (0.00181, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (17.01, 'kcal/mol'), + E0 = (8.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + HCO --> iso-C3H7 + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,15. - -Verified by Karma James - -pg. 904: Discussion on evaluated data -Entry 40,15 (b): No data available at the time. The author recommends a rate coefficient - -expression based on the reverse rxn (note: the author uses the rate of the rxn -n-C3H7+CH2O=HCO+C3H8 instead of i-C3H7+CH2O=HCO+C3H8) and equilibrium constant. -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 195, - label = "C/H2/NonDeC;CO_rad/NonDe", + index = 2027, + label = "C/H/Cs3_5ring_fused6;C_rad/Cs3", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (2650000.0, 'cm^3/(mol*s)', '*|/', 3), - n = 2, + A = (0.000408, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (16.24, 'kcal/mol'), + E0 = (8.3, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH3CO --> iso-C3H7 + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,22. - -Verified by Karma James - -pg. 907: Discussion on evaluated data - -Entry 40,22 (b): No data available at the time. The author recommends a rate coefficient - -expression based on the equilibrium constant and the reverse rate (note: the author -estimates this reverse rate using the suggestions of Kerr, J.A. and Trotman-Dickenson, A.F.). -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 196, - label = "C/H2/NonDeC;O_pri_rad", + index = 2028, + label = "C/H/Cs3_5ring_fused6;C_rad/H2/Cd", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 O 1 {2,S} +1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (3950000.0, 'cm^3/(mol*s)'), - n = 1.9, + A = (0.0125, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0.16, 'kcal/mol'), - Tmin = (295, 'K'), - Tmax = (1220, 'K'), + E0 = (17.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Cohen et al. [101] Transition state theory.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. -C3H8 + OH --> iso-C3H7 + H20 C.D.W divided original rate expression by 2, to get rate expression per H atom. -Not yet checked """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 197, - label = "C/H2/NonDeC;O_rad/NonDeC", + index = 2029, + label = "C/H/Cs3_5ring_fused6;C_rad/H/CdCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 O 1 {2,S} -2 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (72500000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 0, + A = (0.00424, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (4.57, 'kcal/mol'), + E0 = (18.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH3O --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,24. - -Verified by Karma James - -pg. 908: Discussion on evaluated data -Entry 40,24 (b): The author assumes the Arrhenius A parameter should follow: - -A(C3H8+CH3O=CH3OH+n-C3H7) / A(C3H8+CH3O=CH3OH+i-C3H7) = 3 -The author also demands that the recommended data fit both sets of experiments -reported. These assumptions (plus one unwritten one, as we still have 3 -unknown parameters [A1, E1, E2 ... A2=f(A1)]) produce the reported rate -coefficient expression. -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 198, - label = "C/H/Cs3;O2b", + index = 2030, + label = "C/H/Cs3_5ring_fused6;C_rad/CdCs2", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (39700000000000.0, 'cm^3/(mol*s)', '*|/', 3), - n = 0, + A = (0.000498, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (43.92, 'kcal/mol'), + E0 = (18.7, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + O2 --> tert-C4H9 + HO2 - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,3. -Verified by Karma James - -pg.14: Discussion on evaluated data - -Entry 43,3(b): No direct measurements at the time. A review article reported a rate - -coefficient expression for iC4H10+O2-->tC4H9+HO2. An experiment performed by -Baldwin, Drewery, and Walker reported a rate coefficient expression for O2 abstracting -a tertiary H-atom from 2,3-dimethylbutane. The experiment's value matched well -with the review's value, so Tsang recommended the review's value. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 199, - label = "C/H/Cs3;O_atom_triplet", + index = 2031, + label = "C/H/Cs3_5ring_fused6;C_rad/H/CdCd", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 O 2T +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (157000, 'cm^3/(mol*s)', '*|/', 2), - n = 2.5, + A = (0.013, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (1.11, 'kcal/mol'), + E0 = (24.8, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + O --> tert-C4H9 + OH - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,5. -Verified by Karma James - -pg.15: Discussion on evaluated data - -Entry 43,5(b): Michael et al. reported the rate coefficient expression for iC4H10+O=OH+C4H9 isomer. - -Tsang subtracted from this expression the contributions from iC4H10+O=OH+iC4H9 (What -rate expression was used? The one recommended here?) to obtain an expression for -iC4H10+O=OH+tC4H9. Tsang then adjusted the rate expression such that the A-factor's -temperature dependence was 2.5 (was this 2.5 based on the review by Cohen and Westberg?). -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 200, - label = "C/H/Cs3;CH2_triplet", + index = 2032, + label = "C/H/Cs3_5ring_fused6;C_rad/CdCdCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (1090000000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 0, + A = (0.000495, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (4.91, 'kcal/mol'), + E0 = (24.7, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + CH2 --> tert-C4H9 + CH3 - -pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,25. - -Verified by Karma James - -pg.23-24: Discussion on evaluated data - -Entry 43,25(b): Tsang recommends the rate coefficient expression reported by Bohland et al. - -Tsang notes that the rate for CH2_triplet abstracting a H-atom is faster than -the recommended value for CH3 abstracting a H-atom. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 201, - label = "C/H/Cs3;Cd_pri_rad", + index = 2033, + label = "C/H/Cs3_5ring_fused6;C_rad/H2/Ct", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.904, 'cm^3/(mol*s)', '*|/', 5), - n = 3.46, + A = (0.0057, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (2.6, 'kcal/mol'), + E0 = (13.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4 - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,19. - -Verified by Karma James - -pg.20: Discussion on evaluated data - -Entry 43,19(b): No data available at the time. Author recommends rate coefficient expression -based on the rxn CH3+iC4H10=CH4+tC4H9: same Arrhenius A and n parameters, Ea decreased -by 8.5 kJ/mol. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 202, - label = "C/H/Cs3;Ct_rad/Ct", + index = 2034, + label = "C/H/Cs3_5ring_fused6;C_rad/H/CtCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 Ct 1 {2,T} -2 Ct 0 {1,T} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (662000000000.0, 'cm^3/(mol*s)', '*|/', 3), - n = 0, + A = (0.00102, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (14.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + C2H --> tert-C4H9 + C2H2 - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,21. - -Verified by Karma James - -pg.21: Discussion on evaluated data - -Entry 43,21(b): No data available at the time. For the rxn iC4H10+C2H=C2H2+iC4H9, author -recommends 1.5x the rate of the rxn C2H6+C2H=C2H2+C2H5 (9 vs. 6 primary H-atoms). -The author then recommends a rate coefficient for iC4H10+C2H=C2H2+tC4H9 that appears -to be 1/9 the rate of iC4H10+C2H=C2H2+iC4H9 (9 vs. 1 H-atom). -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 203, - label = "C/H/Cs3;CO_pri_rad", + index = 2035, + label = "C/H/Cs3_5ring_fused6;C_rad/CtCs2", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (34300, 'cm^3/(mol*s)', '*|/', 5), - n = 2.5, + A = (0.00031, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (13.51, 'kcal/mol'), + E0 = (15.1, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + HCO --> tert-C4H9 + CH2O - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,15. - -Verified by Karma James - -pg.18: Discussion on evaluated data -Entry 43,15(b): No data available at the time. For the rxn iC4H10+HCO=CH2O+iC4H9, author - -recommends 1.5x the rate of the rxn C3H8+HCO+CH2O+nC3H7 (9 vs. 6 primary H-atoms). -The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the -rate coefficient of iC4H10+HCO=CH2O+iC4H9, with the A factor divided by 9 (9 vs. 1 -H-atoms) and the Ea decreased by 20 kJ/mol. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 204, - label = "C/H/Cs3;CO_rad/NonDe", + index = 2036, + label = "C/H/Cs3_5ring_fused6;C_rad/H/CtCt", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (34300, 'cm^3/(mol*s)', '*|/', 10), - n = 2.5, + A = (0.00394, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (13.51, 'kcal/mol'), + E0 = (19, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,22. - -Verified by Karma James - -pg.21: Discussion on evaluated data - -Entry 43,22(b): No data available at the time. Author recommends rate coefficient expression - -based on the rxn iC4H10+HCO=CH2O+tC4H9. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 205, - label = "C/H/Cs3;O_pri_rad", + index = 2037, + label = "C/H/Cs3_5ring_fused6;C_rad/CtCtCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (2570000.0, 'cm^3/(mol*s)'), - n = 1.9, + A = (8.32e-05, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (1.45, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1150, 'K'), + E0 = (19.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Cohen et al. [101] Transition state theory.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. -Iso-C4H10 + OH --> tert-C4H9 + H2O -Not yet checked """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 206, - label = "C/H/Cs3;O_rad/NonDeC", + index = 2038, + label = "C/H/Cs3_5ring_fused6;C_rad/H2/Cb", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 O 1 {2,S} -2 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (22900000000.0, 'cm^3/(mol*s)', '*|/', 10), - n = 0, + A = (0.0122, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (2.88, 'kcal/mol'), + E0 = (15.6, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + CH3O --> tert-C4H9 + CH3OH - -pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,24. - -Verified by Karma James - -pg.22: Discussion on evaluated data -Entry 43,24(b): A study by Berces and Trotman-Dickenson reported a rate coefficient - -for the rxn iC4H10+CH3O=CH3OH+C4H9 isomer. Tsang used the rate coefficient for -the rxn CH3O+C(CH3)4=CH3OH+H2C*-C(CH3)3 determined by Shaw and Trotman-Dickenson -as a characteristic for CH3O+primary H-atom abstraction to recommend a rate coefficient -for iC4H10+CH3O=CH3OH+iC4H9. This rate expression was subtracted from the rate -coefficient reported by Berces and Trotman-Dickenson to yield the rate coefficient -for iC4H10+CH3O=CH3OH+tC4H9. Lastly, the pre-exponential factor was cut in half, -due to Tsang's correcting an arithmetic error by Kerr and Parsonage (perhaps this -work was referenced in the Berces and Trotman-Dickenson study?) -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 207, - label = "Cd/H2/NonDeC;O2b", + index = 2039, + label = "C/H/Cs3_5ring_fused6;C_rad/H/CbCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (17920000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.0027, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (60.01, 'kcal/mol'), + E0 = (15.8, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Hua, Ruscic, and Wang 2005, transition state theory.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -FORMER RATES -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H4 + O2 --> C2H3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. -pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,3. - -Verified by Karma James - -pg. 1184: Discussion on evaluated data - -Recommended data follows Walker's estimates for O2+alkane - -Note: The authors note that a lower lying channel, involving addition and -rearrangement prior to decomposition, may exist. -MRH 28-Aug-2009 - - -CURRENT RATES -Hua, H.; B. Ruscic; B. Wang. Chemical Physics 2005, 311, 335-341. -C2H4 + O2 --> C2H3 + HO2. - -Divided rate expression by 4 to get the rate expression per H atom. See page 338. -Overall, this agrees with the earlier rate that we used. -JDM 15-Jun-2010. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 209, - label = "Cd/H2/NonDeC;O_atom_triplet", + index = 2040, + label = "C/H/Cs3_5ring_fused6;C_rad/CbCs2", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 O 2T +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (3780000.0, 'cm^3/(mol*s)'), - n = 1.91, + A = (5.52e-05, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (3.74, 'kcal/mol'), - Tmin = (290, 'K'), - Tmax = (1510, 'K'), + E0 = (14.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mahmud et al. [128] Transition state theory""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[128] Mahmud, K.; Marshall, P.; Fontijn, A. J Phys. Chem. 1987, 91, `568. -C2H4 + O --> C2H3 + OH C.D.W divided original rate expression by 4(from A= 1.51E+07), to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 210, - label = "C/H2/CdCs;C_rad/H2/S", + index = 2041, + label = "C/H/Cs3_5ring_fused6;Cd_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} 3 H 0 {1,S} -4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00555, 'cm^3/(mol*s)'), + A = (0.0172, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (8.8, 'kcal/mol'), + E0 = (3.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 210, - label = "Cd/H2/NonDeC;C_rad/H2/Cs", + index = 2042, + label = "C/H/Cs3_5ring_fused6;Cd_rad/NonDeC", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (158, 'cm^3/(mol*s)', '*|/', 10), - n = 3.13, + A = (0.0073, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (18, 'kcal/mol'), + E0 = (3.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H4 + C2H5 --> C2H3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,17. - -Verified by Karma James -pgs. 1191-1192: Discussion on evaluated data - -Recommended data based on study performed by Halstead and Quinn - -Tsang fit the data against BEBO calculations (to attain the Arrhenius A, n) -and manually adjusted the E. -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 211, - label = "C/H2/CdCs;C_rad/H/CsS", + index = 2043, + label = "C/H/Cs3_5ring_fused6;Cd_rad/Cd", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00991, 'cm^3/(mol*s)'), + A = (0.00813, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (8.8, 'kcal/mol'), + E0 = (10.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -C2H4 + OH --> C2H3 + H2O C.D.W divided original rate expression by 4(from A= 2.05E+13), to get rate expression per H atom. - -pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.586-587: Discussion on evaluated data - -OH+C2H4 --> H2O+C2H3: Recommended rate taken from expression reported by Tully (1988). -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 211, - label = "Cd/H2/NonDeC;O_pri_rad", + index = 2044, + label = "C/H/Cs3_5ring_fused6;Cb_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (5130000000000.0, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, + A = (0.0205, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (5.94, 'kcal/mol'), - Tmin = (650, 'K'), + E0 = (0.5, 'kcal/mol'), + Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 212, - label = "C/H2/CdCs;C_rad/Cs2S", + index = 2045, + label = "C/H/Cs3_5ring_fused6;Cd_rad/Ct", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.004, 'cm^3/(mol*s)'), + A = (0.00174, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (8.6, 'kcal/mol'), + E0 = (8.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + O --> CH3C=CH2 + OH - -pg 233-234: Discussion on evaluated data - -Verified by MRH on 6Aug2009 - -Entry 46,5(f): No measurements on H-atom abstraction rxns. Recommended rate coefficient -is computed as follows: - -The rate of O + C3H6 --> OH + H2C=CH-*CH2 is computed using the expression: -[k(O+C2H6-->C2H5+HO)/k(OH+C2H6-->C2H5+H2O)] * k(OH+C3H6-->H2C=CH-*CH2+H2O). -The author uses this expression because he notes that OH and O H-atom abstraction -rxns generally follow the same trend. The O+C2H6, OH+C2H6, and OH+C3H6 -are from other Tsang review articles. -The rate of O+C3H6 --> OH+CH3C=CH2 is computed by adjusting the O+C3H6 --> OH+H2C=CH-*CH2 -rate coefficient: increasing the Ea/R by 880 Kelvin and multiplying the A -by ~0.345; these values come from the relative difference between the rxns -OH+C3H6 --> H2O+H2C=CH-*CH2 and OH+C3H6 --> H2O+CH3C=CH2 -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 212, - label = "Cd/H/NonDeC;O_atom_triplet", + index = 2047, + label = "C/H2/NonDeC_5ring_fused6_2;C_methyl", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 O 2T +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (60200000000.0, 'cm^3/(mol*s)', '*|/', 3), - n = 0.7, + A = (0.00726, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (7.63, 'kcal/mol'), + E0 = (7.8, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 213, - label = "C/H2/CdCs;Cd_rad/NonDeS", + index = 2048, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0332, 'cm^3/(mol*s)'), + A = (0.000842, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (1.1, 'kcal/mol'), + E0 = (8.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + H --> CH3C=CH2 + H2 - -pg 231: Discussion on evaluated data - -Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) - -Multipled kc/ka by ka to get kc (only one H to abstract, so no division necessary) - -Certified by MRH on 6Aug2009 - -Entry 46,4(c): No data available for H-atom abstraction rxns. The recommended rate -coefficient is based on the author's assumption that methyl substitution has the -same influence in olefins as in alkanes. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 213, - label = "Cd/H/NonDeC;H_rad", + index = 2049, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (409000, 'cm^3/(mol*s)', '*|/', 4), - n = 2.5, + A = (0.00127, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (9.79, 'kcal/mol'), + E0 = (9.3, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 214, - label = "C/H2/CdCs;C_rad/H/CdS", + index = 2050, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/Cs3", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0547, 'cm^3/(mol*s)'), + A = (0.000378, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (20, 'kcal/mol'), + E0 = (8.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4 - -pg 237-239 - -Previous modified Arrhenius parameters were for RELATIVE rate (ke/kc) - -Multiplied ke/kc by kc to get ke (only one H to abstract, so no division necessary) - -Certified by MRH on 6Aug2009 - -Entry 46,16(e): Recommended rate coefficient is based on the author's assumption -that methyl substitution has the same influence in olefins as in alkanes. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 214, - label = "Cd/H/NonDeC;C_methyl", + index = 2051, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cd", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.842, 'cm^3/(mol*s)', '*|/', 6), - n = 3.5, + A = (0.00724, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (11.66, 'kcal/mol'), + E0 = (18.6, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 215, - label = "C/H2/CdCs;C_rad/CdCsS", + index = 2052, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00692, 'cm^3/(mol*s)'), + A = (0.00325, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, E0 = (20, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 215, - label = "Cd/H/NonDeC;Cd_pri_rad", + index = 2053, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/CdCs2", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.842, 'cm^3/(mol*s)', '*|/', 6), - n = 3.5, + A = (0.000505, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (9.67, 'kcal/mol'), + E0 = (20.1, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4 - -pg 240-241 - -Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) - -Multiplied kc/ka by ka to get kc (only one H to abstract, so no division necessary) - -Certified by MRH on 6Aug2009 - -Entry 46,19(c): No data available at the time. The recommended rate coefficient -is based on the rate expressions for CH3 abstracting a H-atom from C3H6; all of -the Ea's have been decreased by 4kJ/mol. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 216, - label = "C/H2/CdCs;C_rad/H/CtS", + index = 2054, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCd", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0325, 'cm^3/(mol*s)'), + A = (0.0109, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (18.5, 'kcal/mol'), + E0 = (26.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 216, - label = "Cd/H/NonDeC;Ct_rad/Ct", + index = 2055, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/CdCdCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 Ct 1 {2,T} -2 Ct 0 {1,T} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (1210000000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 0, + A = (0.00055, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (26.8, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 -pg 241 - -Verified by MRH on 6Aug2009 - -Entry 46,21(e): No data available at the time. Recommended rate expression is "somewhat - -smaller" than the rate of rxn C3H6+C2H --> C2H2+H2C=CH-*CH2. The rate of this rxn -is assumed to be the rate of the rxn C2H+C2H6 --> C2H2+C2H5. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 217, - label = "C/H2/CdCs;C_rad/CtCsS", + index = 2056, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Ct", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.133, 'cm^3/(mol*s)'), + A = (0.00329, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (19.3, 'kcal/mol'), + E0 = (14.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + OH --> CH3C=CH2 + H2O -pg 235-236 - -Valid T range in reference suggested 700-2500K - -Uncertainty stated in reference was *2.0 - -Verified by MRH on 6Aug2009 - -Entry 46,6(d): No direct measurements of H-atom abstraction rxns. The recommended - -H-atom abstraction rxns are based on "the results of Tully (1988) for the rxn -of OH + C2H4 and the rate constant ratio of OH + primary Hydrogens in ethane by -Tully et al. (1986) to OH + secondary Hydrogens by Droege and Tully (1986)". The -author has also introduced a T^2 dependence in the A-factor. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 217, - label = "Cd/H/NonDeC;O_pri_rad", + index = 2057, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1110000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 2, + A = (0.000779, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (1.45, 'kcal/mol'), + E0 = (16, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 218, - label = "Ct/H/NonDeC;O2b", + index = 2058, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/CtCs2", group1 = """ -1 *1 Ct 0 {2,S} {3,T} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,T} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (6050000000000.0, 'cm^3/(mol*s)', '*|/', 10), - n = 0, + A = (0.000314, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (74.52, 'kcal/mol'), + E0 = (16.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H2 + O2 --> C2H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,3. - -Verified by Karma James -pg. 1209: Discussion on evaluated data - -Recommended data based on report by Walker - -NOTE: Authors note that a lower-lying channel of O2 addition, rearrangement, -and decomposition may exist. -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 220, - label = "Ct/H/NonDeC;C_rad/H2/Cs", + index = 2059, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCt", group1 = """ -1 *1 Ct 0 {2,S} {3,T} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,T} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (136000000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 0, + A = (0.00331, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (23.45, 'kcal/mol'), + E0 = (21, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H2 + C2H5 --> C2H + C2H6 C.D.W divided original rate expression by 2 (from A= 2.71E+11), to get rate expression per H atom. - -pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,17. - -Verified by Karma James -pg. 1215: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 221, - label = "Ct/H/NonDeC;O_pri_rad", + index = 2060, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/CtCtCs", group1 = """ -1 *1 Ct 0 {2,S} {3,T} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,T} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (7250, 'cm^3/(mol*s)', '*|/', 10), - n = 2.68, + A = (9.25e-05, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (12.04, 'kcal/mol'), + E0 = (21.6, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H2 + OH --> C2H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,6. - -Verified by Karma James - -pg. 1213: Discussion on evaluated data - -Recommended data is derived from BEBO method calculation -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 222, - label = "Cb_H;O2b", + index = 2061, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cb", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (10520000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.00706, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (60.01, 'kcal/mol'), - Tmin = (1200, 'K'), - Tmax = (1700, 'K'), + E0 = (16.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Asaba et al. [129]. Data are estimated.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[129] Asaba, T.; Fujii, N.; Proc. Int. Symp. Shock Tubes Waves 1971, 8, 1. -Benzene + O2 --> phenyl + HO2 C.D.W divided original rate expression by 6(from A = 6.31E+13), to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 223, - label = "Cb_H;H_rad", + index = 2062, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/CbCs", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (100000000.0, 'cm^3/(mol*s)'), - n = 1.8, + A = (0.00206, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (16.35, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (800, 'K'), + E0 = (17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Mebel et al. [122] RRK(M) extrapolation.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. -Rate constant is high pressure limit. Benzene + H --> phenyl + H2 -C.D.W divided original rate expression by 6(from A = 6.02E+08), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 224, - label = "Cb_H;H_rad", + index = 2063, + label = "C/H2/NonDeC_5ring_fused6_2;C_rad/CbCs2", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (502000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (5.6e-05, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (8.11, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1000, 'K'), + E0 = (16.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Nicovich et al. [130]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[130] Nicovich, J.M.; Ravishankara, A.R. J. Phys. Chem. 1984, 88, 2534. -Pressure 0.01-0.26 atm Excitation: flash photolysis, analysis: resonance fluorescence. Benzene + H --> phenyl + H2 -C.D.W divided original rate expression by 6(from A = 3.01E+12), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 225, - label = "Cb_H;C_rad/H2/Cs", + index = 2064, + label = "C/H2/NonDeC_5ring_fused6_2;Cd_pri_rad", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (105000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, + A = (0.00684, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (14.86, 'kcal/mol', '+|-', 1.19), - Tmin = (650, 'K'), - Tmax = (770, 'K'), + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Zhang et al. [131]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[131] Zhang, H.X.; Ahonkhai, S.I. Back, H.M. Can. J. Chem. 1989, 67, 1541. -Pressure 0.30-0.50 atm Excitation: thermal, analysis: GC. Benzene + C2H5 --> phenyl + C2H6 -C.D.W divided original rate expression by 6(from A = 6.31E+11), to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 226, - label = "Cb_H;O_pri_rad", + index = 2065, + label = "C/H2/NonDeC_5ring_fused6_2;Cd_rad/NonDeC", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (27200000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 1.42, + A = (0.00385, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (1.45, 'kcal/mol'), - Tmin = (400, 'K'), + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -Benzene + OH --> phenyl + H2O C.D.W divided original rate expression by 6(from A = 1.63E+08), to get rate expression per H atom. -pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.595-597: Discussion on evaluated data - -OH+C6H6 --> H2O+C6H5: Authors note that this rxn should be dominant at temperatures - -above 500K. No other comment on where the recommended rate expression comes from -(although MRH believes it is a best-fit to the available data, based on graph). -MRH 31-Aug-2009 -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) +""", +) entry( - index = 227, - label = "CO_pri;O2b", + index = 2066, + label = "C/H2/NonDeC_5ring_fused6_2;Cd_rad/Cd", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (23400000.0, 'cm^3/(mol*s)'), - n = 2.05, + A = (0.00323, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (37.93, 'kcal/mol'), + E0 = (10.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2200, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Michael et al. [132] Transition state theory.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[132] Michael, J.V.; Kumaran, S.S.; Su, M.-C. J. Phys. Chem. A. 1999, 103, 5942. -CH2O + O2 --> HCO + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 228, - label = "CO_pri;O_atom_triplet", + index = 2067, + label = "C/H2/NonDeC_5ring_fused6_2;Cb_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 O 2T +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (208000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0.57, + A = (0.00813, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (2.76, 'kcal/mol'), - Tmin = (250, 'K'), - Tmax = (2200, 'K'), + E0 = (0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. -CH2O + O --> HCO + OH C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 416 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O Atom Reactions. - -Verified by Karma James - -pg.449-450: Discussion on evaluated data - -O+CH2O --> OH+HCO: "The preferred values are based on the low temperature data which are - -all in good agreement, and on the higher temperature value of Bowman." -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 229, - label = "CO_pri;CH2_triplet", + index = 2068, + label = "C/H2/NonDeC_5ring_fused6_2;Cd_rad/Ct", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (3020000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.000693, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (8.2, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -Rate constant is an upper limit. CH2O + CH2 --> HCO + CH3 - -C.D.W divided original rate expression by 2 (from A= 6.03E+09), to get rate expression per H atom. - -pg 1106, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 26,12. -Verified by Karma James - -pg. 1267: Discussion on evaluated data - -Recommended data based on triplet methylene's general lack of reactivity in H-atom abstractions - -NOTE: Rate coefficient is an upper limit -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 230, - label = "CO_pri;C_methyl", + index = 2070, + label = "C/H/Cs3_5ring_adj5;C_methyl", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ @@ -11681,50 +11635,35 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (3.89e-08, 'cm^3/(mol*s)', '*|/', 1.58), - n = 6.1, + A = (0.00665, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (1.97, 'kcal/mol'), + E0 = (5.4, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [94] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CH2O + CH3 --> HCO + CH4 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 862 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - CH3 Radical Reactions. - -Verified by Karma James -pg.989-990: Discussion on evaluated data - -CH3+HCHO --> CH4+HCO: The recommended value is a "best fit to the data of Choudhury et al., - -the reworked data from Anastasi, together with those at lower temperatures from -Refs. 4, 5, and 7." -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 231, - label = "CO_pri;C_rad/H2/Cs", + index = 2071, + label = "C/H/Cs3_5ring_adj5;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ @@ -11734,48 +11673,35 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (2750, 'cm^3/(mol*s)', '*|/', 5), - n = 2.81, + A = (0.000582, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (5.86, 'kcal/mol'), + E0 = (6.2, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + C2H5 --> HCO + C2H6 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,12. - -Verified by Karma James - -pg. 1178: Discussion on evaluated data - -Recommended data is the rate of CH2O+CH3-->HCO+CH4. -Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are -similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 232, - label = "CO_pri;C_rad/H/NonDeC", + index = 2072, + label = "C/H/Cs3_5ring_adj5;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ @@ -11785,50 +11711,35 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (54000000000.0, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0, + A = (0.00066, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (6.96, 'kcal/mol'), + E0 = (6.4, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -CH2O + iso-C3H7 --> HCO + C3H8 C.D.W divided original rate expression by 2, to get rate expression per H atom. -pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,12. - -Verified by Karma James - -pg. 936: Discussion on evaluated data - -Entry 42,12: No data available at the time. The author recommends a rate coefficient - -expression that is twice that of the rxn i-C3H7+(CH3)2CHCHO, taken from a study -by Kerr, J.A. and Trotman-Dickenson, A.F. (1959). The author states that a correction -was made to the 1959 report, taking the recommended rate of i-C3H7 recombination -(reported by Tsang) into consideration. -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 233, - label = "CO_pri;C_rad/Cs3", + index = 2073, + label = "C/H/Cs3_5ring_adj5;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ @@ -11838,5147 +11749,4632 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1630000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 0, + A = (0.000149, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (3.56, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -CH2O + tert-C4H9 --> HCO + iso-C4H10 C.D.W divided original rate expression by 2 (from A= 3.25E+09), to get rate expression per H atom. - -pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 44,12. -Verified by Karma James - -pg.35: Discussion on evaluated data - -Entry 44,12: No data available at the time. The author recommends 2x the rate coefficient - -of the rxn tC4H9+tC4H9-CHO=iC4H10+tC4H9-CO (2 vs. 1 aldehydic H-atoms); this value -was reported by Birrell and Trotman-Dickenson. The author also notes that he has -taken into account tC4H9 combination (perhaps meaning he used a geometric mean rule -to derive the final form of the expression?) -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 234, - label = "CO_pri;Cd_pri_rad", + index = 2074, + label = "C/H/Cs3_5ring_adj5;C_rad/H2/Cd", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} 3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (2710, 'cm^3/(mol*s)', '*|/', 5), - n = 2.81, + A = (0.00457, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (5.86, 'kcal/mol'), + E0 = (15.2, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + C2H3 --> HCO + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. -pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,12. - -Verified by Karma James - -pg. 1197: Discussion on evaluated data - -Recommended data is the rate of CH2O+CH3-->HCO+CH4. - -Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are -similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 235, - label = "CO_pri;CO_rad/NonDe", + index = 2075, + label = "C/H/Cs3_5ring_adj5;C_rad/H/CdCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (90500000000.0, 'cm^3/(mol*s)', '*|/', 10), - n = 0, + A = (0.00154, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (12.92, 'kcal/mol'), + E0 = (16.4, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + CH3CO --> HCO + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,12. - -Verified by Karma James - -pg. 1231: Discussion on evaluated data -Recommended data based on "analogous systems" - -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 236, - label = "CO_pri;O_pri_rad", + index = 2076, + label = "C/H/Cs3_5ring_adj5;C_rad/CdCs2", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (1720000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 1.18, + A = (0.000181, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (-0.45, 'kcal/mol'), + E0 = (16.3, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (3000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH2O + OH --> HCO + H2O C.D.W divided original rate expression by 2 (from A= 3.43E+09), to get rate expression per H atom. -pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.575-576: Discussion on evaluated data - -OH+CH2O --> H2O+HCO: The recommended rate coefficient is the value reported by Tsang - -and Hampson. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 237, - label = "CO_pri;O_rad/NonDeC", + index = 2077, + label = "C/H/Cs3_5ring_adj5;C_rad/H/CdCd", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (51000000000.0, 'cm^3/(mol*s)', '*|/', 3), - n = 0, + A = (0.00473, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (2.98, 'kcal/mol'), + E0 = (22.3, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + CH3O --> HCO + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1104, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,12. - -Verified by Karma James - -pg. 1245: Discussion on evaluated data -Recommended data based on review by Gray, based on experiments performed by Hoare and Wellington. - -Authors note that experimental conditions were such that rxn of interest was -in competition with the disproportionation of two CH3O radicals (CH3O+CH3O-->CH3OH+CH2O) -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 238, - label = "CO_pri;O_rad/NonDeO", + index = 2078, + label = "C/H/Cs3_5ring_adj5;C_rad/CdCdCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (20600, 'cm^3/(mol*s)'), - n = 2.5, + A = (0.00018, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (10.21, 'kcal/mol'), - Tmin = (641, 'K'), - Tmax = (1600, 'K'), + E0 = (22.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Eiteneer et al. [133] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[133] Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A. 1998, 102, 5196. -CH2O + HO2 --> HCO + H2O2 C.D.W divided original rate expression by 2 (from A= 4.11E+04), to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 239, - label = "CO/H/NonDe;O2b", + index = 2079, + label = "C/H/Cs3_5ring_adj5;C_rad/H2/Ct", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (30100000000000.0, 'cm^3/(mol*s)', '*|/', 10), - n = 0, + A = (0.00208, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (39.15, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1100, 'K'), + E0 = (11.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH3CHO + O2 --> CH3CO + HO2 -pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. - -Verified by Karma James - -pg.485: Discussion on evaluated data - -O2+CH3CHO --> HO2+CH3CO: "For this evaluation we prefer the approach of Walker and - -the recommended value is based on the best current deltaH298 value (=163.8 kJ/mol -using deltaHf(CH3CO)=11.0 kJ/mol and deltaHf(HO2)=14.6 kJ/mol) and A=5.0x10^-11 -cm3/molecule/s." -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 240, - label = "CO/H/NonDe;O_atom_triplet", + index = 2080, + label = "C/H/Cs3_5ring_adj5;C_rad/H/CtCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 O 2T +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (5000000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, + A = (0.000371, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (1.79, 'kcal/mol'), + E0 = (12.4, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Warnatz [134] literature review""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3CHO + O --> CH3CO + OH + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 241, - label = "C/H/Cs2Cd;C_rad/H2/S", + index = 2081, + label = "C/H/Cs3_5ring_adj5;C_rad/CtCs2", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00597, 'cm^3/(mol*s)'), + A = (0.000113, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (7.7, 'kcal/mol'), + E0 = (12.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3CHO + H --> CH3CO + H2 + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 241, - label = "CO/H/NonDe;H_rad", + index = 2082, + label = "C/H/Cs3_5ring_adj5;C_rad/H/CtCt", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (40000000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, + A = (0.00144, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (4.21, 'kcal/mol'), + E0 = (16.6, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Warnatz [134] literature review""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 242, - label = "C/H/Cs2Cd;C_rad/H/CsS", + index = 2083, + label = "C/H/Cs3_5ring_adj5;C_rad/CtCtCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0107, 'cm^3/(mol*s)'), + A = (3.03e-05, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (7.7, 'kcal/mol'), + E0 = (17, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 242, - label = "CO/H/NonDe;C_methyl", + index = 2084, + label = "C/H/Cs3_5ring_adj5;C_rad/H2/Cb", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (1.99e-06, 'cm^3/(mol*s)', '*|/', 2), - n = 5.64, + A = (0.00446, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (2.46, 'kcal/mol'), + E0 = (13.1, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1250, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH3CHO + CH3 --> CH3CO + CH4 - -pg 423 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - CH3 Radical Reactions. -Verified by Karma James - -pg.671: Discussion on evaluated data - -CH3+CH3CHO --> CH4+CH3CO: "There are no direct studies of the kinetics of this reaction - -and all of the k values are relative to methyl recombination ... The preferred values -are based on a line constructed through the mean of the low temperature data and the -data of Liu and Laidler and Colket et al." -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 243, - label = "C/H/Cs2Cd;C_rad/Cs2S", + index = 2085, + label = "C/H/Cs3_5ring_adj5;C_rad/H/CbCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} +2 H 0 {1,S} +3 Cb 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0043, 'cm^3/(mol*s)'), + A = (0.000983, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (7.5, 'kcal/mol'), + E0 = (13.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 243, - label = "CO/H/NonDe;C_rad/H2/Cd", + index = 2086, + label = "C/H/Cs3_5ring_adj5;C_rad/CbCs2", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (380000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2.01e-05, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (7.21, 'kcal/mol'), - Tmin = (790, 'K'), - Tmax = (810, 'K'), + E0 = (12.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Loser et al. [135] bond strength-bond length method.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237. -CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2 + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 244, - label = "C/H/Cs2Cd;Cd_rad/NonDeS", + index = 2087, + label = "C/H/Cs3_5ring_adj5;Cd_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ 1 *3 C 1 {2,D} {3,S} 2 C 0 {1,D} -3 S 0 {1,S} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0357, 'cm^3/(mol*s)'), + A = (0.00627, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (-0.1, 'kcal/mol'), + E0 = (0.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 244, - label = "CO/H/NonDe;Cd_pri_rad", + index = 2088, + label = "C/H/Cs3_5ring_adj5;Cd_rad/NonDeC", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (81300000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.00266, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (3.68, 'kcal/mol'), - Tmin = (480, 'K'), - Tmax = (520, 'K'), - ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Scherzer et al. [136] bond energy-bond order method.""", + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300. -CH3CHO + C2H3 --> CH3CO + C2H4 + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 245, - label = "C/H/Cs2Cd;C_rad/H/CdS", + index = 2089, + label = "C/H/Cs3_5ring_adj5;Cd_rad/Cd", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0589, 'cm^3/(mol*s)'), + A = (0.00296, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (18.8, 'kcal/mol'), + E0 = (8.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. -CH3CHO + OH --> CH3CO + H2O Pressure 0.13-0.97 atm. Rate constant is high pressure limit. -pg 501, Table 1, k2 = 2.00x10^6 T^1.8 exp(1300/RT) - -Previous modified Arrhenius parameters had E=1.3 kcal/mol; it should be E=-1.3 kcal/mol - -Certified by MRH on 6Aug2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 245, - label = "CO/H/NonDe;O_pri_rad", + index = 2090, + label = "C/H/Cs3_5ring_adj5;Cb_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (2000000.0, 'cm^3/(mol*s)'), - n = 1.8, + A = (0.00745, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (295, 'K'), - Tmax = (600, 'K'), + E0 = (-1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Taylor et al. [127] Transition state theory.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 246, - label = "C/H/Cs2Cd;C_rad/CdCsS", + index = 2091, + label = "C/H/Cs3_5ring_adj5;Cd_rad/Ct", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00745, 'cm^3/(mol*s)'), + A = (0.000635, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (18.8, 'kcal/mol'), + E0 = (5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3CHO + OH --> CH3CO + H2O + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 246, - label = "CO/H/NonDe;O_pri_rad", + index = 2093, + label = "C/H2/NonDeC_5ring_alpha6ring;C_methyl", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 O 1 {2,S} +1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 2.51), - n = 0, + A = (0.0104, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (6.3, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Warnatz [134] literature review""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 247, - label = "C/H/Cs2Cd;C_rad/H/CtS", + index = 2094, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.035, 'cm^3/(mol*s)'), + A = (0.00121, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (17.4, 'kcal/mol'), + E0 = (7.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. -CH3CHO + HO2 --> CH3CO + H2O2 - -pg 421 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - HO2 Radical Reactions. - -Verified by Karma James - -pg.614-615: Discussion on evaluated data - -HO2+CH3CHO --> CH3CO+H2O2: "The preferred expression is based on a value of 1.7x10^-14 - -cm3/molecule/s at 1050K from a study performed by Colket et al. and an assumed A -factor of 5.0x10^-12 cm3/molecule/s." -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 247, - label = "CO/H/NonDe;O_rad/NonDeO", + index = 2095, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (3010000000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 0, + A = (0.00182, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (11.92, 'kcal/mol'), - Tmin = (900, 'K'), - Tmax = (1200, 'K'), + E0 = (7.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 248, - label = "C/H/Cs2Cd;C_rad/CtCsS", + index = 2096, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.143, 'cm^3/(mol*s)'), + A = (0.000543, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (18.2, 'kcal/mol'), + E0 = (7.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628. -http://dx.doi.org/10.1021/j100853a066 -H2O + O2 --> OH + HO2. -C.D.W divided original rate expression by 2, to get rate expression per H atom. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 248, - label = "O_pri;O2b", + index = 2097, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cd", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (2325000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.0104, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (74.12, 'kcal/mol'), + E0 = (17.1, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Mayer et al. [137] Bond energy-bond order.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 249, - label = "O_pri;O_atom_triplet", + index = 2098, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCs", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 O 2T +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (2630000000.0, 'cm^3/(mol*s)'), - n = 1.2, + A = (0.00466, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (17.83, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1000, 'K'), + E0 = (18.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Karach et al. [138] Transition state theory.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[138] Karach, S.P.; Oscherov, V.I. J. Phys. Chem. 1999, 110, 11918. -H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 2.95E+39), to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 250, - label = "O_pri;O_atom_triplet", + index = 2099, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCs2", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 O 2T +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (74000, 'cm^3/(mol*s)'), - n = 2.6, + A = (0.000724, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (15.18, 'kcal/mol'), + E0 = (18.6, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Harding et al. [139] Transition state theory.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[139] Harding, L.B.; Wagner, A.F. Symp. Int. Combust. proc. 1989, 22, 983. -H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 1.48E+05), to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 251, - label = "O_pri;H_rad", + index = 2100, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCd", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (226000000.0, 'cm^3/(mol*s)', '*|/', 1.6), - n = 1.6, + A = (0.0156, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (19.32, 'kcal/mol'), + E0 = (25.2, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -H2O + H --> OH + H2. C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 418 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - H Atom Reactions. - -NOTE: E0 Rference = 18.4, E0 RMG database = 19.32 - -Verified by Karma James -pg.504: Discussion on evaluated data - -H+H2O --> OH+H2: "The recommended rate coefficient is based on the spare high temperature - -measurements and rate data of the reverse rxn combined with the equilibrium constant." -MRH agrees with Karma. However, the discrepancy is small and NIST's online database Webbook - -has an E = 19.32 kcal/mol. -MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 252, - label = "O_pri;C_methyl", + index = 2101, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCdCs", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (3.2, 'cm^3/(mol*s)'), - n = 3.31, + A = (0.000789, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (12.56, 'kcal/mol'), + E0 = (25.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Ma et al. [140] Transition state theory.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[140] Ma, S.; Liu, R.; Sci. China Ser. S: 1996, 39, 37. -H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 6.39), to get rate expression per H atom. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 253, - label = "O_pri;C_methyl", + index = 2102, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Ct", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (242, 'cm^3/(mol*s)', '*|/', 1.6), - n = 2.9, + A = (0.00472, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (14.86, 'kcal/mol'), + E0 = (13.3, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. - -pg 1095, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 16,9. - -Verified by Karma James - -pg. 1163: Discussion on evaluated data -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 254, - label = "O_pri;C_rad/H2/Cs", + index = 2103, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCs", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} +3 Ct 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1700000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 1.44, + A = (0.00112, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (20.27, 'kcal/mol'), + E0 = (14.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + C2H5 --> OH + C2H6. C.D.W divided original rate expression by 2 (from A= 3.39E+06), to get rate expression per H atom. - -pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,9. - -Verified by Karma James - -pg. 1177: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 255, - label = "O_pri;Cd_pri_rad", + index = 2104, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCs2", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (242, 'cm^3/(mol*s)', '*|/', 5), - n = 2.9, + A = (0.000451, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (14.86, 'kcal/mol'), + E0 = (15, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + C2H3 --> OH + C2H4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. - -pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,9. - -Verified by Karma James -pg. 1196: Discussion on evaluated data - -Recommended data based on expression for CH3+H2O=CH4+OH - -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 256, - label = "O_pri;CO_pri_rad", + index = 2105, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCt", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (118000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 1.35, + A = (0.00474, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (26.03, 'kcal/mol'), + E0 = (19.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + HCO --> OH + CH2O. C.D.W divided original rate expression by 2 (from A= 2.35E+08), to get rate expression per H atom. - -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,9. -Verified by Karma James - -pg. 1150: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 257, - label = "O_pri;O_pri_rad", + index = 2106, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCtCs", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (2.417e-07, 'cm^3/(mol*s)'), - n = 5.48, + A = (0.000133, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0.274, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (700, 'K'), + E0 = (20.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Masgrau et al. [141] Transition state theory.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. -H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. - -pg 1050, Table 4, Section: HO + HOH = HOH + OH(1), Column k_ab_CVT/SCT - -MRH computed modified Arrhenius parameters using least-squares regression: ln(k) = ln(A) + n*ln(T) - (E/R)*(1/T) - -E: Multiplied (E/R) expression by 1.987e-3 - -A: exp(ln(A)), multiplied by 6.02e23 (to convert /molecule to /mol) and divided by 2 (to get rate per H atom) -Certified by MRH on 7Aug2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 258, - label = "O_pri;O_rad/NonDeC", + index = 2107, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cb", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 O 1 {2,S} -2 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.174, 'cm^3/(mol*s)'), - n = 3.8, + A = (0.0101, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (11.49, 'kcal/mol'), + E0 = (15, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -H2O + CH3O --> OH + CH3OH C.D.W divided original rate expression by 2 (from A= 9.03E+08), to get rate expression per H atom.; This is Rxn. -R5 from mpaper -Verified by Greg Magoon: note that this reaction is endothermic; the reverse (R5), appears as #267, below """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 259, - label = "O/H/NonDeC;O_atom_triplet", + index = 2108, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CbCs", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 O 2T +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 2.51), - n = 0, + A = (0.00296, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (4.69, 'kcal/mol'), + E0 = (15.4, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Warnatz [134] literature review""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3OH + O --> CH3O + OH + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 260, - label = "O/H/NonDeC;CH2_triplet", + index = 2109, + label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/CbCs2", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (14.4, 'cm^3/(mol*s)', '*|/', 3), - n = 3.1, + A = (8.03e-05, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (6.94, 'kcal/mol'), + E0 = (14.7, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [90] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + CH2 --> CH3O + CH3 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -//Index of Reactions and Summary of Recommended Rate Expressions. No. 38,25. -Verified by Karma James - -Data for Rate Expression 38,26 (pg. 493) - -Stated uncertainty factor is 3 - -Verified by MRH on 11Aug2009 - -Entry 38,26 (b): No data available at the time. Author suggests the rate coefficient - -expression for CH3+CH3OH=CH4+CH3O -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 261, - label = "O/H/NonDeC;C_methyl", + index = 2110, + label = "C/H2/NonDeC_5ring_alpha6ring;Cd_pri_rad", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} 3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00037, 'cm^3/(mol*s)'), - n = 4.7, + A = (0.00981, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (5.78, 'kcal/mol'), + E0 = (1.7, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -The calculated rate constants are in good agreement with experiment. CH3OH + CH3 --> CH3O + CH4 (Rxn. R3 from paper) -Verified by Greg Magoon: I changed upper temperature to 2000 K (was 2500) in line with other reactions from same paper; note that according to the paper, this reaction is very slightly endothermic; the exothermic reverse (-R3) is included above as #177 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 262, - label = "O/H/NonDeC;C_rad/H2/Cs", + index = 2111, + label = "C/H2/NonDeC_5ring_alpha6ring;Cd_rad/NonDeC", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (14.4, 'cm^3/(mol*s)', '*|/', 3), - n = 3.1, + A = (0.00552, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (8.94, 'kcal/mol'), + E0 = (2.1, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [90] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + C2H5 --> CH3O + C2H6 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 38,17. - -Verified by Karma James - -pg. 489: Discussion on evaluated data - -Entry 38,17 (b): No data available at the time. Author notes ethyl radicals are known - -to be considerably less reactive than methyl. Author recommends the rate coefficient -expression of CH3+CH3OH=CH4+CH3O, with a slight adjustment (based on the observed -trends in methyl vs. ethyl radical reactivity with hydrocarbons). -MRH 30-Aug-2009 -//263: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 263, - label = "O/H/NonDeC;C_rad/H/NonDeC", + index = 2112, + label = "C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Cd", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (14.5, 'cm^3/(mol*s)', '*|/', 5), - n = 3.1, + A = (0.00463, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (10.33, 'kcal/mol'), + E0 = (9.4, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -CH3OH + iso-C3H7 --> CH3O + C3H8 - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -Ref[90] was incorrect; rate matches that reported in Ref[91]. - -pg. 944: Discussion on evaluated data - -Entry 42,38 (b) -No experimental data, at the time - -Recommended rate is based on C2H5+CH3OH=C2H6+CH3O - -Verified by MRH on 10Aug2009 - -MRH 30-Aug-2009 - -//264: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 264, - label = "O/H/NonDeC;C_rad/Cs3", + index = 2113, + label = "C/H2/NonDeC_5ring_alpha6ring;Cb_rad", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (1510, 'cm^3/(mol*s)', '*|/', 10), - n = 1.8, + A = (0.0117, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (9.36, 'kcal/mol'), + E0 = (-1, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -CH3OH + tert-C4H9 --> CH3O + iso-C4H10 - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -Ref[90] was incorrect; rate matches that reported in Ref[92]. - -pg.44: Discussion on evaluated data - -Entry 44,38(b) - -Reference reports reaction as: t-C4H9+CH3OH=t-C4H10+CH3O -This is a typo: no t-C4H10 molecule exists (should be i-C4H10) -No experimental data, at the time +""", +) -Recommended rate is based on reverse rxn and equilibrium constant +entry( + index = 2114, + label = "C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000994, 'cm^3/(mol*s)'), + n = 4.24, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" -Verified by MRH on 10Aug2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 265, - label = "O/H/NonDeC;Cd_pri_rad", + index = 2116, + label = "C/H2/NonDeC_5ring_beta6ring;C_methyl", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} 3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (14.4, 'cm^3/(mol*s)', '*|/', 10), - n = 3.1, + A = (0.0151, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (6.94, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [90] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + C2H3 --> CH3O + C2H4 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 38,19. - -Verified by Karma James - -pg. 489: Discussion on evaluated data -Entry 38,19 (b): No data available at the time. Author recommends the rate coefficient - -expression for CH3+CH3OH=CH4+CH3O. -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 266, - label = "O/H/NonDeC;Ct_rad/Ct", + index = 2117, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cs", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 Ct 1 {2,T} -2 Ct 0 {1,T} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1210000000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 0, + A = (0.00175, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (7, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [90] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + C2H --> CH3O + C2H2 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 38,21. - -Verified by Karma James - -pg. 490: Discussion on evaluated data -Entry 38,21 (b): No data available at the time. Author recommends a rate coefficient - -expression based on measurements of C2H+CH4 and C2H+C2H6 rxns -MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 267, - label = "O/H/NonDeC;O_pri_rad", + index = 2118, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/NonDeC", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (17.3, 'cm^3/(mol*s)'), - n = 3.4, + A = (0.00263, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (-1.14, 'kcal/mol'), + E0 = (7.4, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -The calculated rate constants are in good agreement with experiment. CH3OH + OH --> CH3O + H2O (Rxn. R5 from paper) -Verified by Greg Magoon (cf. reverse, #258, above) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 268, - label = "O/H/NonDeC;O_pri_rad", + index = 2119, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/Cs3", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, + A = (0.000787, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (1.7, 'kcal/mol'), + E0 = (7, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Warnatz [134] literature review""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3OH + OH --> CH3O + H2O + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 272, - label = "C/H2/CdCd;C_rad/H2/S", + index = 2120, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 S 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.00754, 'cm^3/(mol*s)'), + A = (0.0151, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (7.2, 'kcal/mol'), + E0 = (16.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 273, - label = "C/H2/CdCd;C_rad/H/CsS", + index = 2121, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 S 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0135, 'cm^3/(mol*s)'), + A = (0.00675, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (7.2, 'kcal/mol'), + E0 = (18.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 274, - label = "C/H2/CdCd;C_rad/Cs2S", + index = 2122, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/CdCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} +2 C 0 {1,S} {5,D} 3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00543, 'cm^3/(mol*s)'), + A = (0.00105, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (7, 'kcal/mol'), + E0 = (18.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 275, - label = "C/H2/CdCd;Cd_rad/NonDeS", + index = 2123, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.045, 'cm^3/(mol*s)'), + A = (0.0226, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (-0.6, 'kcal/mol'), + E0 = (24.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 276, - label = "C/H2/CdCd;C_rad/H/CdS", + index = 2124, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/CdCdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0744, 'cm^3/(mol*s)'), + A = (0.00114, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (18.3, 'kcal/mol'), + E0 = (24.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 277, - label = "C/H2/CdCd;C_rad/CdCsS", + index = 2125, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0094, 'cm^3/(mol*s)'), + A = (0.00685, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (18.3, 'kcal/mol'), + E0 = (13, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 278, - label = "C/H2/CdCd;C_rad/H/CtS", + index = 2126, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 Ct 0 {1,S} -4 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0442, 'cm^3/(mol*s)'), + A = (0.00162, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (16.9, 'kcal/mol'), + E0 = (14.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 279, - label = "C/H2/CdCd;C_rad/CtCsS", + index = 2127, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/CtCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 Ct 0 {1,S} -3 S 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.181, 'cm^3/(mol*s)'), + A = (0.000654, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (17.7, 'kcal/mol'), + E0 = (14.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 301, - label = "H2O2;InChI=1/C4H9O/c1-2-3-4-5/h5H,1-4H2", + index = 2128, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCt", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (2.88, 'cm^3/(mol*s)'), - n = 3.16, + A = (0.00688, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0.75, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (19.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. -For nButanol+HO2=H2O2+*CH2CH2CH2CH2OH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 18.8 19.62 17.57 -Enthalpy: 14.25 14.66 13.70 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 302, - label = "H2O2;InChI=1/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3", + index = 2129, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/CtCtCs", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.675, 'cm^3/(mol*s)'), - n = 3.42, + A = (0.000192, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (1.43, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (19.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. -For nButanol+HO2=H2O2+CH3*CHCH2CH2OH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 14.64 15.47 14.72 -Enthalpy: 11.05 12.41 10.11 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 303, - label = "C/H/CdCd;C_rad/H2/S", + index = 2130, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cb", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00607, 'cm^3/(mol*s)'), + A = (0.0147, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (6.1, 'kcal/mol'), + E0 = (14.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 303, - label = "H2O2;InChI=1/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3", + index = 2131, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/CbCs", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 *3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.3145, 'cm^3/(mol*s)'), - n = 3.52, + A = (0.0043, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (1.61, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (15.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. -For nButanol+HO2=H2O2+CH3CH2*CHCH2OH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 15.43 16.37 16.33 -Enthalpy: 13.53 14.02 11.48 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 304, - label = "C/H/CdCd;C_rad/H/CsS", + index = 2132, + label = "C/H2/NonDeC_5ring_beta6ring;C_rad/CbCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0108, 'cm^3/(mol*s)'), + A = (0.000116, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (6.2, 'kcal/mol'), + E0 = (14.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 304, - label = "H2O2;InChI=1/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3", + index = 2133, + label = "C/H2/NonDeC_5ring_beta6ring;Cd_pri_rad", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 *3 C 1 {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1.485, 'cm^3/(mol*s)'), - n = 3.39, + A = (0.0142, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, E0 = (1.4, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - -For nButanol+HO2=H2O2+CH3CH2CH2*CHOH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 12.62 13.23 11.74 -Enthalpy: 8.35 8.63 7.17 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 305, - label = "C/H/CdCd;C_rad/Cs2S", + index = 2134, + label = "C/H2/NonDeC_5ring_beta6ring;Cd_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} 3 Cs 0 {1,S} -4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00437, 'cm^3/(mol*s)'), + A = (0.008, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (5.9, 'kcal/mol'), + E0 = (1.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 305, - label = "H2O2;InChI=1/C4H9O/c1-3-4(2)5/h4-5H,1,3H2,2H3", + index = 2135, + label = "C/H2/NonDeC_5ring_beta6ring;Cd_rad/Cd", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 C 1 {3,S} {6,S} {7,S} -2 C 0 {4,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {4,S} {11,S} {12,S} -4 C 0 {2,S} {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (5.75, 'cm^3/(mol*s)'), - n = 2.94, + A = (0.00672, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (0.46, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (9.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 306, - label = "C/H/CdCd;Cd_rad/NonDeS", + index = 2136, + label = "C/H2/NonDeC_5ring_beta6ring;Cb_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (0.0363, 'cm^3/(mol*s)'), + A = (0.0169, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (-1.6, 'kcal/mol'), + E0 = (-1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 306, - label = "H2O2;InChI=1/C4H9O/c1-3-4(2)5/h3-5H,1-2H3", + index = 2137, + label = "C/H2/NonDeC_5ring_beta6ring;Cd_rad/Ct", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 C 0 {3,S} {6,S} {7,S} {8,S} -2 C 0 {4,S} {9,S} {10,S} {11,S} -3 *3 C 1 {1,S} {4,S} {12,S} -4 C 0 {2,S} {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.875, 'cm^3/(mol*s)'), - n = 2.91, + A = (0.00144, 'cm^3/(mol*s)'), + n = 4.24, alpha = 0, - E0 = (-0.41, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 307, - label = "C/H/CdCd;C_rad/H/CdS", + index = 3021, + label = "C/H2/NonDeC_5ring_fused6_1;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0598, 'cm^3/(mol*s)'), - n = 4.24, + A = (86100, 'cm^3/(mol*s)'), + n = 2.38, alpha = 0, - E0 = (17.3, 'kcal/mol'), + E0 = (-1.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 307, - label = "H2O2;InChI=1/C4H9O/c1-3-4(2)5/h5H,3H2,1-2H3", + index = 3022, + label = "C/H/Cs3_5ring_fused6;O_pri_rad", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 C 0 {3,S} {6,S} {7,S} {8,S} -2 C 0 {4,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {4,S} {12,S} {13,S} -4 *3 C 1 {2,S} {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (17.3, 'cm^3/(mol*s)'), - n = 3.05, + A = (278000, 'cm^3/(mol*s)'), + n = 2.38, alpha = 0, - E0 = (1.02, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (-1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 308, - label = "C/H/CdCd;C_rad/CdCsS", + index = 3023, + label = "C/H2/NonDeC_5ring_fused6_2;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00756, 'cm^3/(mol*s)'), - n = 4.24, + A = (84400, 'cm^3/(mol*s)'), + n = 2.38, alpha = 0, - E0 = (17.3, 'kcal/mol'), + E0 = (-0.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 308, - label = "H2O2;InChI=1/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3", + index = 3024, + label = "C/H/Cs3_5ring_adj5;O_pri_rad", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 C 0 {3,S} {6,S} {7,S} {8,S} -2 *3 C 1 {4,S} {9,S} {10,S} -3 C 0 {1,S} {4,S} {11,S} {12,S} -4 C 0 {2,S} {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.3055, 'cm^3/(mol*s)'), - n = 3.53, + A = (56700, 'cm^3/(mol*s)'), + n = 2.38, alpha = 0, - E0 = (1.52, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (-2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 309, - label = "C/H/CdCd;C_rad/H/CtS", + index = 3025, + label = "C/H2/NonDeC_5ring_alpha6ring;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0356, 'cm^3/(mol*s)'), - n = 4.24, + A = (68800, 'cm^3/(mol*s)'), + n = 2.38, alpha = 0, - E0 = (15.8, 'kcal/mol'), + E0 = (-1.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 309, - label = "H2O2;InChI=1/C4H9O/c1-4(2,3)5/h5H,1H2,2-3H3", + index = 3026, + label = "C/H2/NonDeC_5ring_beta6ring;O_pri_rad", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 C 1 {4,S} {6,S} {7,S} -2 C 0 {4,S} {8,S} {9,S} {10,S} -3 C 0 {4,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.21, 'cm^3/(mol*s)'), - n = 3.53, + A = (151000, 'cm^3/(mol*s)'), + n = 2.38, alpha = 0, - E0 = (1.56, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (-1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 310, - label = "C/H/CdCd;C_rad/CtCsS", + index = 3030, + label = "C/H2/NonDeC_5ring_fused6_1;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {7,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.145, 'cm^3/(mol*s)'), - n = 4.24, + A = (2870, 'cm^3/(mol*s)'), + n = 3.02, alpha = 0, - E0 = (16.6, 'kcal/mol'), + E0 = (4.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = u""" -JDM increased the activation energy for the abstraction of a vinyl-H hydrogen by O2. August 2010. -Using the Evans-Polanyi principle with alpha = 1, the activation energy was increased by delta(vinyl radical - alkyl radical) = 9.6 kcal/mol. -Reaction rate 154 was the basis for this. -Previously, rates had been calculated by an averaging-of-averages technique, which resulted in the abstraction of vinyl-H's being orders of magnitude faster than the abstraction of alkyl-H's. - -These rates have been calculated based on rates of primary- and secondary-alkyl H-abstractions by O2. -The A-factors have remained the same. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 334, - label = "C/H3/Ct;C_rad/H2/S", + index = 3031, + label = "C/H/Cs3_5ring_fused6;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Ct 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} {8,S} +8 Cs 0 {5,S} {7,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.00388, 'cm^3/(mol*s)'), - n = 4.24, + A = (4520, 'cm^3/(mol*s)'), + n = 3.02, alpha = 0, - E0 = (10.7, 'kcal/mol'), + E0 = (8.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 335, - label = "C/H3/Ct;C_rad/H/CsS", + index = 3032, + label = "C/H2/NonDeC_5ring_fused6_2;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Ct 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {5,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.00693, 'cm^3/(mol*s)'), - n = 4.24, + A = (3180, 'cm^3/(mol*s)'), + n = 3.02, alpha = 0, - E0 = (10.7, 'kcal/mol'), + E0 = (7.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 336, - label = "C/H3/Ct;C_rad/Cs2S", + index = 3033, + label = "C/H/Cs3_5ring_adj5;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Ct 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {4,S} {6,S} +8 Cs 0 {5,S} {9,S} +9 Cs 0 {4,S} {8,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.00279, 'cm^3/(mol*s)'), - n = 4.24, + A = (3840, 'cm^3/(mol*s)'), + n = 3.02, alpha = 0, - E0 = (10.5, 'kcal/mol'), + E0 = (3.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 337, - label = "C/H3/Ct;Cd_rad/NonDeS", + index = 3034, + label = "C/H2/NonDeC_5ring_alpha6ring;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Ct 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {6,S} {10,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0232, 'cm^3/(mol*s)'), - n = 4.24, + A = (2220, 'cm^3/(mol*s)'), + n = 3.02, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (5.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 338, - label = "C/H3/Ct;C_rad/H/CdS", + index = 3035, + label = "C/H2/NonDeC_5ring_beta6ring;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Ct 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {7,S} {10,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0383, 'cm^3/(mol*s)'), - n = 4.24, + A = (4020, 'cm^3/(mol*s)'), + n = 3.02, alpha = 0, - E0 = (21.8, 'kcal/mol'), + E0 = (4.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 339, - label = "C/H3/Ct;C_rad/CdCsS", + index = 3040, + label = "C_rad/H/NonDeC_5ring_fused6_1;C/H3/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} {8,S} +7 Cs 0 {3,S} {8,S} +8 Cs 0 {6,S} {7,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.00483, 'cm^3/(mol*s)'), + A = (0.000814, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (21.8, 'kcal/mol'), + E0 = (6.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 340, - label = "C/H3/Ct;C_rad/H/CtS", + index = 3041, + label = "C_rad/Cs3_5ring_adj5;C/H3/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {1,S} {6,S} {8,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {3,S} {5,S} +7 Cs 0 {4,S} {8,S} +8 Cs 0 {3,S} {7,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.0227, 'cm^3/(mol*s)'), + A = (0.000441, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (20.4, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 341, - label = "C/H3/Ct;C_rad/CtCsS", + index = 3042, + label = "C_rad/H/NonDeC_5ring_alpha6ring;C/H3/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} {10,S} +6 Cs 0 {4,S} {5,S} +7 C 0 {3,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {5,S} {9,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.093, 'cm^3/(mol*s)'), + A = (0.000316, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (21.2, 'kcal/mol'), + E0 = (8.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 365, - label = "C/H2/CtCs;C_rad/H2/S", + index = 3043, + label = "C_rad/H/NonDeC_5ring_beta6ring;C/H3/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} {7,S} +6 Cs 0 {4,S} {5,S} {10,S} +7 C 0 {5,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} 3 H 0 {1,S} -4 S 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.0053, 'cm^3/(mol*s)'), + A = (9.67e-05, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (9.2, 'kcal/mol'), + E0 = (7.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 366, - label = "C/H2/CtCs;C_rad/H/CsS", + index = 3044, + label = "C_rad/H/NonDeC_5ring_fused6_2;C/H3/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} +7 Cs 0 {3,S} {8,S} +8 Cs 0 {4,S} {7,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.00946, 'cm^3/(mol*s)'), + A = (0.000441, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (9.2, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 367, - label = "C/H2/CtCs;C_rad/Cs2S", + index = 3045, + label = "C_rad/Cs3_5ring_fused6;C/H3/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {3,S} {5,S} {7,S} +7 Cs 0 {4,S} {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.00382, 'cm^3/(mol*s)'), + A = (0.000441, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (9, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Aaron Vandeputte BMK""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 368, - label = "C/H2/CtCs;Cd_rad/NonDeS", + index = 3046, + label = "C_rad/H/NonDeC_5ring_fused6_1;C/H2/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} {8,S} +7 Cs 0 {3,S} {8,S} +8 Cs 0 {6,S} {7,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.0317, 'cm^3/(mol*s)'), + A = (0.000814, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (1.4, 'kcal/mol'), + E0 = (6.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Estimated value""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 369, - label = "C/H2/CtCs;C_rad/H/CdS", + index = 3047, + label = "C_rad/Cs3_5ring_adj5;C/H2/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {1,S} {6,S} {8,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {3,S} {5,S} +7 Cs 0 {4,S} {8,S} +8 Cs 0 {3,S} {7,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.0523, 'cm^3/(mol*s)'), + A = (0.000441, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (20.4, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Estimated value""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 370, - label = "C/H2/CtCs;C_rad/CdCsS", + index = 3048, + label = "C_rad/H/NonDeC_5ring_alpha6ring;C/H2/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} {10,S} +6 Cs 0 {4,S} {5,S} +7 C 0 {3,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {5,S} {9,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.0066, 'cm^3/(mol*s)'), + A = (0.000316, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (20.4, 'kcal/mol'), + E0 = (8.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Estimated value""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 371, - label = "C/H2/CtCs;C_rad/H/CtS", + index = 3049, + label = "C_rad/H/NonDeC_5ring_beta6ring;C/H2/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} {7,S} +6 Cs 0 {4,S} {5,S} {10,S} +7 C 0 {5,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.0311, 'cm^3/(mol*s)'), + A = (9.67e-05, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (18.9, 'kcal/mol'), + E0 = (7.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Estimated value""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 372, - label = "C/H2/CtCs;C_rad/CtCsS", + index = 3050, + label = "C_rad/Cs3_5ring_fused6;C/H2/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {3,S} {5,S} {7,S} +7 Cs 0 {4,S} {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.127, 'cm^3/(mol*s)'), + A = (0.000441, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (19.7, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Estimated value""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 396, - label = "C/H/Cs2Ct;C_rad/H2/S", + index = 3050, + label = "C_rad/H/NonDeC_5ring_fused6_2;C/H2/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} +7 Cs 0 {3,S} {8,S} +8 Cs 0 {4,S} {7,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} 3 H 0 {1,S} -4 S 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} """, kinetics = ArrheniusEP( - A = (0.00947, 'cm^3/(mol*s)'), + A = (0.000441, 'cm^3/(mol*s)'), n = 4.24, alpha = 0, - E0 = (7.7, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Estimated value""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 397, - label = "C/H/Cs2Ct;C_rad/H/CsS", + index = 3064, + label = "C/H3/Cs\H\Cs\O;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} +7 O 0 {2,S} +8 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0169, 'cm^3/(mol*s)'), - n = 4.24, + A = (1890000.0, 'cm^3/(mol*s)'), + n = 2.21, alpha = 0, - E0 = (7.8, 'kcal/mol'), + E0 = (7.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 398, - label = "C/H/Cs2Ct;C_rad/Cs2S", + index = 3065, + label = "C/H/Cs2O;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} +3 O 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.00682, 'cm^3/(mol*s)'), - n = 4.24, + A = (414000, 'cm^3/(mol*s)'), + n = 2.34, alpha = 0, - E0 = (7.5, 'kcal/mol'), + E0 = (2.68, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 399, - label = "C/H/Cs2Ct;Cd_rad/NonDeS", + index = 3066, + label = "C/H3/Cs\H\Cs\O;C_methyl", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} +7 O 0 {2,S} +8 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0566, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.473, 'cm^3/(mol*s)'), + n = 3.6, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (11.05, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 400, - label = "C/H/Cs2Ct;C_rad/H/CdS", + index = 3067, + label = "C/H/Cs2O;C_methyl", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} +3 O 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0934, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.389, 'cm^3/(mol*s)'), + n = 3.53, alpha = 0, - E0 = (18.9, 'kcal/mol'), + E0 = (4.01, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 401, - label = "C/H/Cs2Ct;C_rad/CdCsS", + index = 3068, + label = "C/H2/CdCs;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} 5 Cs 0 {1,S} +6 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0118, 'cm^3/(mol*s)'), - n = 4.24, + A = (22500, 'cm^3/(mol*s)'), + n = 2.67, alpha = 0, - E0 = (18.9, 'kcal/mol'), + E0 = (3.48, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 402, - label = "C/H/Cs2Ct;C_rad/H/CtS", + index = 3069, + label = "C/H2/CdCs;C_methyl", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} 5 Cs 0 {1,S} +6 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0555, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.102, 'cm^3/(mol*s)'), + n = 3.99, alpha = 0, - E0 = (17.4, 'kcal/mol'), + E0 = (6.27, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 403, - label = "C/H/Cs2Ct;C_rad/CtCsS", + index = 3070, + label = "C/H3/Cd\H_Cd\H2;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.227, 'cm^3/(mol*s)'), - n = 4.24, + A = (1120, 'cm^3/(mol*s)'), + n = 3.14, alpha = 0, - E0 = (18.2, 'kcal/mol'), + E0 = (4.29, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 427, - label = "C/H2/CtCt;C_rad/H2/S", + index = 3071, + label = "C/H3/Cd\H_Cd\H\Cs;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 Cs 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.00674, 'cm^3/(mol*s)'), - n = 4.24, + A = (1120, 'cm^3/(mol*s)'), + n = 3.14, alpha = 0, - E0 = (7.3, 'kcal/mol'), + E0 = (4.29, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 428, - label = "C/H2/CtCt;C_rad/H/CsS", + index = 3072, + label = "C/H3/Cd\H_Cd\H2;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.012, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.024, 'cm^3/(mol*s)'), + n = 4.25, alpha = 0, - E0 = (7.3, 'kcal/mol'), + E0 = (7.53, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 429, - label = "C/H2/CtCt;C_rad/Cs2S", + index = 3073, + label = "C/H3/Cd\H_Cd\H\Cs;C_methyl", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 Cs 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00486, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.024, 'cm^3/(mol*s)'), + n = 4.25, alpha = 0, - E0 = (7.1, 'kcal/mol'), + E0 = (7.53, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 430, - label = "C/H2/CtCt;Cd_rad/NonDeS", + index = 3074, + label = "C/H3/Cd\Cs_Cd\H2;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 Cs 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0403, 'cm^3/(mol*s)'), - n = 4.24, + A = (838, 'cm^3/(mol*s)'), + n = 3.18, alpha = 0, - E0 = (-0.5, 'kcal/mol'), + E0 = (4.37, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 431, - label = "C/H2/CtCt;C_rad/H/CdS", + index = 3075, + label = "C/H3/Cd\Cs_Cd\H2;C_methyl", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 Cs 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0665, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0198, 'cm^3/(mol*s)'), + n = 4.26, alpha = 0, - E0 = (18.5, 'kcal/mol'), + E0 = (7.55, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 432, - label = "C/H2/CtCt;C_rad/CdCsS", + index = 3076, + label = "Cd/H/NonDeC;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0084, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.386, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (18.5, 'kcal/mol'), + E0 = (6.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 433, - label = "C/H2/CtCt;C_rad/H/CtS", + index = 3077, + label = "Cd/H/NonDeC;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0395, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00915, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17, 'kcal/mol'), + E0 = (8.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 434, - label = "C/H2/CtCt;C_rad/CtCsS", + index = 3078, + label = "Cd/H/NonDeC;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} +2 H 0 {1,S} +3 H 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.162, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00128, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.8, 'kcal/mol'), + E0 = (9.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 458, - label = "C/H/CtCt;C_rad/H2/S", + index = 3079, + label = "Cd/H/NonDeC;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00743, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00148, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6.2, 'kcal/mol'), + E0 = (10.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 459, - label = "C/H/CtCt;C_rad/H/CsS", + index = 3080, + label = "Cd/H/NonDeC;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00148, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6.2, 'kcal/mol'), + E0 = (10.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 460, - label = "C/H/CtCt;C_rad/Cs2S", + index = 3081, + label = "C/H2/Cs\Cs2/O;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 *1 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 *2 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00535, 'cm^3/(mol*s)'), - n = 4.24, + A = (2160000.0, 'cm^3/(mol*s)'), + n = 2.002, alpha = 0, - E0 = (6, 'kcal/mol'), + E0 = (-0.113, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 461, - label = "C/H/CtCt;Cd_rad/NonDeS", + index = 3083, + label = "C/H/Cs2/Cs\O;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 *2 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0444, 'cm^3/(mol*s)'), - n = 4.24, + A = (34760, 'cm^3/(mol*s)'), + n = 2.458, alpha = 0, - E0 = (-1.5, 'kcal/mol'), + E0 = (-0.155, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 462, - label = "C/H/CtCt;C_rad/H/CdS", + index = 3085, + label = "C/H3/Cs\H\Cs\Cs|O;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} {9,S} +7 Cs 0 {2,S} +8 H 0 {2,S} +9 O 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0733, 'cm^3/(mol*s)'), - n = 4.24, + A = (230000000.0, 'cm^3/(mol*s)'), + n = 1.225, alpha = 0, - E0 = (17.4, 'kcal/mol'), + E0 = (-0.467, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 463, - label = "C/H/CtCt;C_rad/CdCsS", + index = 3087, + label = "O/H/NonDeC;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 O 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00926, 'cm^3/(mol*s)'), - n = 4.24, + A = (33500, 'cm^3/(mol*s)'), + n = 2.378, alpha = 0, - E0 = (17.4, 'kcal/mol'), + E0 = (-0.881, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 464, - label = "C/H/CtCt;C_rad/H/CtS", + index = 3088, + label = "C/H3/Cs\H\Cs\Cs|O;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} {9,S} +7 Cs 0 {2,S} +8 H 0 {2,S} +9 O 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0436, 'cm^3/(mol*s)'), - n = 4.24, + A = (4500000.0, 'cm^3/(mol*s)'), + n = 1.76, alpha = 0, - E0 = (15.9, 'kcal/mol'), + E0 = (7.45, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 465, - label = "C/H/CtCt;C_rad/CtCsS", + index = 3090, + label = "C/H/Cs2/Cs\O;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 *2 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.178, 'cm^3/(mol*s)'), - n = 4.24, + A = (17400000.0, 'cm^3/(mol*s)'), + n = 1.48, alpha = 0, - E0 = (16.7, 'kcal/mol'), + E0 = (3.44, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 486, - label = "Orad_O_H;O_rad/NonDeO", + index = 3092, + label = "C/H2/Cs\Cs2/O;H_rad", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 O 1 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 *1 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 *2 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (17500000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (5500000.0, 'cm^3/(mol*s)'), + n = 1.59, alpha = 0, - E0 = (-3.275, 'kcal/mol'), + E0 = (3.35, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 487, - label = "C/H2/NonDeC;O2b", + index = 3094, + label = "O/H/NonDeC;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 O 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (316000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (40500, 'cm^3/(mol*s)'), + n = 2.38, alpha = 0, - E0 = (43.3, 'kcal/mol'), - Tmin = (378, 'K'), - Tmax = (433, 'K'), + E0 = (9.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""ET Denisov, LN Denisova. Int J Chem Kinet 8:123-130, 1975 for BuCH2(CH-H)Me in benzene""", + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 489, - label = "C/H3/Cb;C_rad/H2/S", + index = 3095, + label = "C/H3/Cs\H\Cs\Cs|O;C_methyl", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 Cb 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} {9,S} +7 Cs 0 {2,S} +8 H 0 {2,S} +9 O 0 {6,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 S 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00125, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.268, 'cm^3/(mol*s)'), + n = 3.59, alpha = 0, - E0 = (12, 'kcal/mol'), + E0 = (7.72, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 490, - label = "C/H3/Cb;C_rad/H/CsS", + index = 3097, + label = "C/H/Cs2/Cs\O;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cb 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 *2 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00223, 'cm^3/(mol*s)'), - n = 4.24, + A = (414, 'cm^3/(mol*s)'), + n = 2.87, alpha = 0, - E0 = (12, 'kcal/mol'), + E0 = (4.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 491, - label = "C/H3/Cb;C_rad/Cs2S", + index = 3099, + label = "C/H2/Cs\Cs2/O;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cb 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 *1 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 *2 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.000898, 'cm^3/(mol*s)'), - n = 4.24, + A = (7.65, 'cm^3/(mol*s)'), + n = 3.31, alpha = 0, - E0 = (11.8, 'kcal/mol'), + E0 = (6.95, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 492, - label = "C/H3/Cb;Cd_rad/NonDeS", + index = 3101, + label = "O/H/NonDeC;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 O 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cb 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00745, 'cm^3/(mol*s)'), - n = 4.24, + A = (2.32, 'cm^3/(mol*s)'), + n = 3.49, alpha = 0, - E0 = (4.2, 'kcal/mol'), + E0 = (6.09, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 493, - label = "C/H3/Cb;C_rad/H/CdS", + index = 3102, + label = "C/H3/Cs\H\Cs\Cs|O;Cd_Cd\H2_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 Cb 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} {9,S} +7 Cs 0 {2,S} +8 H 0 {2,S} +9 O 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (0.0123, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00018, 'cm^3/(mol*s)'), + n = 4.55, alpha = 0, - E0 = (23.2, 'kcal/mol'), + E0 = (3.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 494, - label = "C/H3/Cb;C_rad/CdCsS", + index = 3104, + label = "C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cb 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 *2 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (0.00155, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.027, 'cm^3/(mol*s)'), + n = 3.9, alpha = 0, - E0 = (23.2, 'kcal/mol'), + E0 = (0.684, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 495, - label = "C/H3/Cb;C_rad/H/CtS", + index = 3106, + label = "C/H2/Cs\Cs2/O;Cd_Cd\H2_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cb 0 {1,S} +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 *1 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 *2 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (0.00731, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.026, 'cm^3/(mol*s)'), + n = 3.9, alpha = 0, - E0 = (21.7, 'kcal/mol'), + E0 = (0.86, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 496, - label = "C/H3/Cb;C_rad/CtCsS", + index = 3108, + label = "C/H3/Cs\H\Cs\Cs|O;O_atom_triplet", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 Cb 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} {9,S} +7 Cs 0 {2,S} +8 H 0 {2,S} +9 O 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (0.0299, 'cm^3/(mol*s)'), - n = 4.24, + A = (323, 'cm^3/(mol*s)'), + n = 3.23, alpha = 0, - E0 = (22.5, 'kcal/mol'), + E0 = (4.66, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 500, - label = "CO_pri;InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3", - group1 = -""" -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} -""", - group2 = -""" -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} -""", - kinetics = ArrheniusEP( - A = (0.03065, 'cm^3/(mol*s)'), - n = 3.95, - alpha = 0, - E0 = (12.22, 'kcal/mol'), - Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 5, + shortDesc = u"""C2H5OH+O=OH+CH2CH2OH""", longDesc = u""" -MRH CBS-QB3 calculations w/o HR corrections -CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 -Geometries and energies of reactants, products, and TS were computed using the CBS-QB3 methodology; frequencies -were calculated at B3LYP/CBSB7. Arrhenius expression was computed using CanTherm; an asymmetric Eckart tunneling -correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomergy et al.; J. Chem. Phys. -110 (1999) 2822-2827). The Arrhenius fit was based on k(T) at T=600, 800, 1000, 1200, 1400, 1600, 1800, and 2000K. -The external symmetry number for CH2O and iso-butene was 2; the external symmetry for all others was 1. The -electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2. -The computed pre-exponential factor was divided by 2 (symmetry of CH2O), from 6.13e-02 to 3.065e-02. - -There are no rate coefficients for this reaction in the literature (based on MRH's limited search). - Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of - CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. - This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. - - The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. - This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 501, - label = "InChI=1/C3H8/c1-3-2/h3H2,1-2H3;InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3", + index = 3110, + label = "C/H/Cs2/Cs\O;O_atom_triplet", group1 = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 *1 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -""", - group2 = -""" 1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} +2 *1 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} 6 H 0 {1,S} 7 H 0 {1,S} 8 H 0 {1,S} -9 H 0 {3,S} +9 *2 H 0 {2,S} 10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} +11 H 0 {3,S} +12 H 0 {4,S} 13 H 0 {5,S} 14 H 0 {5,S} +15 H 0 {5,S} +""", + group2 = +""" +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (9.11e-07, 'cm^3/(mol*s)'), - n = 5.11, + A = (78000, 'cm^3/(mol*s)'), + n = 2.5, alpha = 0, - E0 = (5.69, 'kcal/mol'), + E0 = (1.11, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 5, + shortDesc = u"""iso-butane + O = OH + tert-C4H9""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. -InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 502, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha;InChI=1/C3H7/c1-3-2/h3H,1-2H3", + index = 3112, + label = "C/H2/Cs\Cs2/O;O_atom_triplet", group1 = """ 1 C 0 {2,S} {6,S} {7,S} {8,S} @@ -16999,2935 +16395,58569 @@ """, group2 = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 *3 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (1.06e-06, 'cm^3/(mol*s)'), - n = 5.06, + A = (72500, 'cm^3/(mol*s)'), + n = 2.47, alpha = 0, - E0 = (4.89, 'kcal/mol'), + E0 = (0.88, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 5, + shortDesc = u"""C2H5OH+O=OH+CH3CHOH""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 503, - label = "InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3;InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3", + index = 3114, + label = "O/H/NonDeC;O_atom_triplet", group1 = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (8.39e-06, 'cm^3/(mol*s)'), - n = 4.89, + A = (0.00146, 'cm^3/(mol*s)'), + n = 4.73, alpha = 0, - E0 = (4.32, 'kcal/mol'), + E0 = (1.73, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 5, + shortDesc = u"""C2H5OH+O=OH+CH3CH2O""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 504, - label = "InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3;InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3", + index = 3115, + label = "C_rad/H2/Cs\H\Cs\Cs|O;H2O2", group1 = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} """, group2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (1.44e-05, 'cm^3/(mol*s)'), - n = 4.52, + A = (1.5, 'cm^3/(mol*s)'), + n = 3.28, alpha = 0, - E0 = (1.46, 'kcal/mol'), + E0 = (1.05, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 5, + shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 505, - label = "InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3;InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3", + index = 3117, + label = "C_rad/H2/Cs;H2O2", group1 = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (4.91e-06, 'cm^3/(mol*s)'), - n = 5.07, + A = (1.5, 'cm^3/(mol*s)'), + n = 3.28, alpha = 0, - E0 = (3.66, 'kcal/mol'), + E0 = (1.05, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 5, + shortDesc = u"""same as 3116""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 506, - label = "InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3;InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3", + index = 3119, + label = "C_rad/Cs2/Cs\O;H2O2", group1 = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 Cs 0 {2,S} +2 *3 C 1 {1,S} {3,S} {5,S} +3 Cs 0 {2,S} {4,S} +4 O 0 {3,S} +5 Cs 0 {2,S} """, group2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 *3 O 1 {3,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (0.583, 'cm^3/(mol*s)'), - n = 3.74, + A = (1.455, 'cm^3/(mol*s)'), + n = 3.31, alpha = 0, - E0 = (1.45, 'kcal/mol'), + E0 = (1.41, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 5, + shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 507, - label = "InChI=1/C3H6/c1-3-2/h3H,1H2,2H3;InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3", + index = 3121, + label = "C_rad/H/Cs\H\Cs2/O;H2O2", group1 = """ -1 *1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 *2 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} {6,S} +3 *3 C 1 {2,S} {4,S} {7,S} +4 O 0 {3,S} {8,S} +5 C 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {4,S} """, group2 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (3.36e-05, 'cm^3/(mol*s)'), - n = 4.75, + A = (28.5, 'cm^3/(mol*s)'), + n = 3.04, alpha = 0, - E0 = (4.13, 'kcal/mol'), + E0 = (1.21, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 5, + shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. - -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) -Tsang [Tsang1991]_ recommends k(T) = 2.23e+00 * (T/K)^3.5 * exp(-6.64 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction C3H6 + iso-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is -in good agreement with this expression (within 10% over most of the valid temperature range). """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 508, - label = "InChI=1/C3H6/c1-3-2/h3H,1H2,2H3;InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3", + index = 3122, + label = "O/H/NonDeC;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 *2 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1.64e-06, 'cm^3/(mol*s)'), - n = 4.98, + A = (0.495, 'cm^3/(mol*s)'), + n = 3.88, alpha = 0, - E0 = (3.18, 'kcal/mol'), + E0 = (-1.632, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 2, + shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. - -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) -Tsang [Tsang1991]_ recommends k(T) = 3.01e-05 * (T/K)^4.9 * exp(-7.95 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction C3H6 + tert-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is faster -by as much as 10x over of the valid temperature range. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 509, - label = "InChI=1/C3H6/c1-3-2/h3H,1H2,2H3;InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3", + index = 3123, + label = "C/H2/CsO;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 *2 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (3.11e-06, 'cm^3/(mol*s)'), - n = 4.97, + A = (21550, 'cm^3/(mol*s)'), + n = 2.6, alpha = 0, - E0 = (3.64, 'kcal/mol'), + E0 = (-1.738, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 2, + shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 510, - label = "InChI=1/C3H6/c1-3-2/h3H,1H2,2H3;InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3", + index = 3124, + label = "C/H2/Cs/Cs\O;O_atom_triplet", group1 = """ -1 *1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 *2 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 O 0 {5,S} """, group2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 *3 O 1 {3,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (0.119, 'cm^3/(mol*s)'), - n = 3.9, + A = (84.5, 'cm^3/(mol*s)'), + n = 3.43, alpha = 0, - E0 = (1.81, 'kcal/mol'), + E0 = (1.74, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 5, + shortDesc = u"""""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 511, - label = "InChI=1/C2H6/c1-2/h1-2H3;InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3", + index = 3124, + label = "C/H2/Cs/Cs\O;O_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 *2 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -""", - group2 = +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 O 0 {5,S} +""", + group2 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (3.21e-06, 'cm^3/(mol*s)'), - n = 5.28, + A = (22.75, 'cm^3/(mol*s)'), + n = 3.37, alpha = 0, - E0 = (7.78, 'kcal/mol'), + E0 = (-2.638, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 2, + shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 3125, + label = "C/H2/Cs/Cs\Cs|O;O_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 O 0 {6,S} +""", + group2 = +""" +1 *3 O 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (37, 'cm^3/(mol*s)'), + n = 3.31, + alpha = 0, + E0 = (-2.189, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", + longDesc = +u""" -Tsang [Tsang1990]_ recommends k(T) = 2.894e-01 * (T/K)^3.7 * exp(-9.78 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction C2H6 + iso-C4H9 = iso-C4H10 + C2H5. The new rate coefficient expression is faster -by 10-100x over of the valid temperature range. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 512, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta;InChI=1/C2H5/c1-2/h1H2,2H3", + index = 3125, + label = "C/H2/Cs/Cs\O;H_rad", group1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 *2 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 O 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (1.41e-05, 'cm^3/(mol*s)'), - n = 4.83, + A = (1130000.0, 'cm^3/(mol*s)'), + n = 2.15, alpha = 0, - E0 = (4.37, 'kcal/mol'), + E0 = (5.66, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) - -Tsang [Tsang1990]_ recommends k(T) = 5.41e-01 * (T/K)^3.46 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction iso-C4H10 + C2H5 = C2H6 + tert-C4H9. The new rate coefficient expression is -in good agreement with this expression (within a factor of 1.6 over the valid temperature range). """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 513, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha;InChI=1/C2H5/c1-2/h1H2,2H3", + index = 3125, + label = "C/H2/Cs/Cs\Cs|O;O_atom_triplet", group1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *1 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 *2 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 O 0 {6,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (4.25e-06, 'cm^3/(mol*s)'), - n = 5.01, + A = (84.5, 'cm^3/(mol*s)'), + n = 3.43, alpha = 0, - E0 = (5.01, 'kcal/mol'), + E0 = (1.74, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 5, + shortDesc = u"""""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 514, - label = "InChI=1/C2H6/c1-2/h1-2H3;InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3", + index = 3126, + label = "C/H2/Cs/Cs\Cs|O;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 *2 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 O 0 {6,S} """, group2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 *3 O 1 {3,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.00507, 'cm^3/(mol*s)'), - n = 4.52, + A = (557000, 'cm^3/(mol*s)'), + n = 2.25, alpha = 0, - E0 = (2.34, 'kcal/mol'), + E0 = (5.44, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 515, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta;InChI=1/C2H3/c1-2/h1H,2H2", + index = 3126, + label = "C/H3/Cs;O_pri_rad", group1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 *2 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (5.49, 'cm^3/(mol*s)'), - n = 3.33, + A = (47000, 'cm^3/(mol*s)'), + n = 2.31, alpha = 0, - E0 = (0.63, 'kcal/mol'), + E0 = (0.394, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 2, + shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C2H3/c1-2/h1H,2H2 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C2H4/c1-2/h1-2H2 (external symmetry number = 4, spin multiplicity = 1) - -Tsang [Tsang1990]_ recommends k(T) = 9.04e-01 * (T/K)^3.46 * exp(-2.60 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction iso-C4H10 + C2H3 = C2H4 + tert-C4H9. The new rate coefficient is faster by 4-10x -over the valid temperature range. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 516, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/gamma;InChI=1/C3H5/c1-3-2/h1H2,2H3", + index = 3127, + label = "C/H2/Cs/Cs\O;C_methyl", group1 = """ -1 *1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 O 0 {5,S} """, group2 = """ -1 C 0 {2,D} {4,S} {5,S} -2 *3 C 1 {1,D} {3,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} """, kinetics = ArrheniusEP( - A = (3.11e-05, 'cm^3/(mol*s)'), - n = 4.87, + A = (12, 'cm^3/(mol*s)'), + n = 3.24, alpha = 0, - E0 = (3.5, 'kcal/mol'), + E0 = (8.06, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 517, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha;InChI=1/C3H5/c1-3-2/h1H2,2H3", + index = 3128, + label = "C/H2/Cs/Cs\Cs|O;C_methyl", group1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *1 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 *2 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 O 0 {6,S} """, group2 = """ -1 C 0 {2,D} {4,S} {5,S} -2 *3 C 1 {1,D} {3,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} """, kinetics = ArrheniusEP( - A = (0.0128, 'cm^3/(mol*s)'), - n = 4.09, + A = (4.65, 'cm^3/(mol*s)'), + n = 3.37, alpha = 0, - E0 = (1.31, 'kcal/mol'), + E0 = (7.79, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 518, - label = "InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3/beta;InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3", + index = 4000, + label = "H2;H_rad", group1 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *1 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 *2 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.000156, 'cm^3/(mol*s)'), - n = 4.31, + A = (0.472, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.39, 'kcal/mol'), + E0 = (5.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. -InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 519, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta;InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/c", + index = 4001, + label = "H2;C_methyl", group1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 *2 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} """, group2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.000485, 'cm^3/(mol*s)'), - n = 4.37, + A = (0.0112, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.66, 'kcal/mol'), + E0 = (7.6, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 520, - label = "C/H2/CbCs;C_rad/H2/S", + index = 4002, + label = "H2;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} 3 H 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00192, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4003, + label = "H2;C_rad/H/NonDeC", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00271, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4004, + label = "H2;C_rad/Cs3", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00332, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4005, + label = "H2;C_rad/H2/Cd", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 S 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.00184, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0303, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (10.2, 'kcal/mol'), + E0 = (20.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 520, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha;InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/c", + index = 4006, + label = "H2;C_rad/H/CdCs", group1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *1 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 *2 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} """, group2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00184, 'cm^3/(mol*s)'), - n = 4.02, + A = (0.0229, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (7.92, 'kcal/mol'), + E0 = (22.2, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4007, + label = "H2;C_rad/CdCs2", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00435, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4008, + label = "H2;C_rad/H/CdCd", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0914, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (30.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4009, + label = "H2;C_rad/CdCdCs", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.005, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (30.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4010, + label = "H2;C_rad/H2/Ct", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4011, + label = "H2;C_rad/H/CtCs", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00621, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4012, + label = "H2;C_rad/CtCs2", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00285, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4013, + label = "H2;C_rad/H/CtCt", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0278, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4014, + label = "H2;C_rad/CtCtCs", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00136, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4015, + label = "H2;C_rad/H2/Cb", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0281, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4016, + label = "H2;C_rad/H/CbCs", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0145, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4017, + label = "H2;C_rad/CbCs2", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000865, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4018, + label = "H2;Cd_pri_rad", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0121, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4019, + label = "H2;Cd_rad/NonDeC", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00832, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4020, + label = "H2;Cd_rad/Cd", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00557, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4021, + label = "H2;Cb_rad", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0154, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4022, + label = "H2;Cd_rad/Ct", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00131, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4023, + label = "H2;C_rad/H2/S", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00448, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4024, + label = "H2;C_rad/H/CsS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0153, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4025, + label = "H2;C_rad/Cs2S", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0108, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4026, + label = "H2;C_rad/H2/CS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0366, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4027, + label = "H2;C_rad/H/CSCs", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0694, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (26.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4028, + label = "H2;C_rad/CSCs2", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.039, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (29.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4029, + label = "H2;Cd_rad/NonDeS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0288, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4030, + label = "H2;Cd_rad/CS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0483, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4031, + label = "H2;C_rad/H/CdS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0724, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4032, + label = "H2;C_rad/CdCsS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0113, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4033, + label = "H2;C_rad/H/CSS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.569, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (33.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4034, + label = "H2;C_rad/CSCsS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.184, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (34.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4035, + label = "H2;C_rad/H/CtS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0367, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4036, + label = "H2;C_rad/CtCsS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0176, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4037, + label = "H2;C_rad/H/CbS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0174, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4038, + label = "H2;C_rad/CbCsS", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00763, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4039, + label = "H2;CS_pri_rad", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0416, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4040, + label = "H2;CS_rad/Cs", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0323, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4041, + label = "H2;CS_rad/S", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0496, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4042, + label = "H2;CS_rad/Cd", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0174, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4043, + label = "H2;CS_rad/Ct", + group1 = +""" +1 *1 H 0 {2,S} +2 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0487, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4044, + label = "C_methane;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.219, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4045, + label = "C_methane;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00518, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4046, + label = "C_methane;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000889, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4047, + label = "C_methane;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00125, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4048, + label = "C_methane;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00154, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4049, + label = "C_methane;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.014, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4050, + label = "C_methane;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4051, + label = "C_methane;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00201, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4052, + label = "C_methane;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0423, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (33.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4053, + label = "C_methane;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00231, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (33.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4054, + label = "C_methane;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00716, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4055, + label = "C_methane;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00287, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4056, + label = "C_methane;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00132, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4057, + label = "C_methane;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0128, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4058, + label = "C_methane;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000631, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (28.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4059, + label = "C_methane;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.013, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4060, + label = "C_methane;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00669, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4061, + label = "C_methane;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0004, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4062, + label = "C_methane;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00559, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4063, + label = "C_methane;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00385, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4064, + label = "C_methane;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00258, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4065, + label = "C_methane;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00711, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4066, + label = "C_methane;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000605, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4067, + label = "C_methane;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00207, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4068, + label = "C_methane;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00708, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4069, + label = "C_methane;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00501, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4070, + label = "C_methane;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0169, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (26.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4071, + label = "C_methane;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0321, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (29.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4072, + label = "C_methane;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0181, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (31.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4073, + label = "C_methane;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0133, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4074, + label = "C_methane;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0223, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4075, + label = "C_methane;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0335, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (26.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4076, + label = "C_methane;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00525, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (26.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4077, + label = "C_methane;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.263, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (36.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4078, + label = "C_methane;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0853, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (37.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4079, + label = "C_methane;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.017, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4080, + label = "C_methane;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00816, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4081, + label = "C_methane;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00803, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4082, + label = "C_methane;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00353, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4083, + label = "C_methane;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0192, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4084, + label = "C_methane;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.015, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4085, + label = "C_methane;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0229, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4086, + label = "C_methane;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00806, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4087, + label = "C_methane;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0226, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4088, + label = "C/H3/Cs;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.277, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4089, + label = "C/H3/Cs;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00656, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4090, + label = "C/H3/Cs;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00092, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4091, + label = "C/H3/Cs;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4092, + label = "C/H3/Cs;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4093, + label = "C/H3/Cs;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0146, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4094, + label = "C/H3/Cs;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.009, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4095, + label = "C/H3/Cs;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00139, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4096, + label = "C/H3/Cs;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0361, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (28.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4097, + label = "C/H3/Cs;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00161, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (28.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4098, + label = "C/H3/Cs;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00744, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4099, + label = "C/H3/Cs;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00244, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4100, + label = "C/H3/Cs;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000915, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4101, + label = "C/H3/Cs;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.011, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4102, + label = "C/H3/Cs;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00044, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4103, + label = "C/H3/Cs;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0135, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4104, + label = "C/H3/Cs;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00568, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4105, + label = "C/H3/Cs;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000278, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4106, + label = "C/H3/Cs;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00708, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4107, + label = "C/H3/Cs;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00398, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4108, + label = "C/H3/Cs;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00327, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4109, + label = "C/H3/Cs;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00901, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4110, + label = "C/H3/Cs;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000767, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4111, + label = "C/H3/Cs;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00253, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4112, + label = "C/H3/Cs;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00706, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4113, + label = "C/H3/Cs;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00408, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4114, + label = "C/H3/Cs;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0147, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4115, + label = "C/H3/Cs;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0227, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4116, + label = "C/H3/Cs;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0104, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4117, + label = "C/H3/Cs;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0115, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4118, + label = "C/H3/Cs;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0283, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4119, + label = "C/H3/Cs;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0336, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4120, + label = "C/H3/Cs;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0043, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4121, + label = "C/H3/Cs;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.22, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (31.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4122, + label = "C/H3/Cs;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0582, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (32.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4123, + label = "C/H3/Cs;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.017, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4124, + label = "C/H3/Cs;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00667, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4125, + label = "C/H3/Cs;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00804, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4126, + label = "C/H3/Cs;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00289, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4127, + label = "C/H3/Cs;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0244, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4128, + label = "C/H3/Cs;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4129, + label = "C/H3/Cs;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.028, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4130, + label = "C/H3/Cs;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0102, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4131, + label = "C/H3/Cs;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0286, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4132, + label = "C/H2/NonDeC;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.339, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4133, + label = "C/H2/NonDeC;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00803, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4134, + label = "C/H2/NonDeC;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00092, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4135, + label = "C/H2/NonDeC;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000866, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4136, + label = "C/H2/NonDeC;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000708, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4137, + label = "C/H2/NonDeC;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0146, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4138, + label = "C/H2/NonDeC;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00738, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4139, + label = "C/H2/NonDeC;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000934, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4140, + label = "C/H2/NonDeC;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0297, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4141, + label = "C/H2/NonDeC;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00108, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4142, + label = "C/H2/NonDeC;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00748, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4143, + label = "C/H2/NonDeC;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.002, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4144, + label = "C/H2/NonDeC;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000613, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4145, + label = "C/H2/NonDeC;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00902, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4146, + label = "C/H2/NonDeC;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000296, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4147, + label = "C/H2/NonDeC;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0136, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4148, + label = "C/H2/NonDeC;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00466, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4149, + label = "C/H2/NonDeC;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000186, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4150, + label = "C/H2/NonDeC;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00866, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4151, + label = "C/H2/NonDeC;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00398, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4152, + label = "C/H2/NonDeC;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.004, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4153, + label = "C/H2/NonDeC;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.011, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4154, + label = "C/H2/NonDeC;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000939, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4155, + label = "C/H2/NonDeC;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00298, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4156, + label = "C/H2/NonDeC;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00681, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4157, + label = "C/H2/NonDeC;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00321, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4158, + label = "C/H2/NonDeC;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0123, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4159, + label = "C/H2/NonDeC;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4160, + label = "C/H2/NonDeC;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00582, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4161, + label = "C/H2/NonDeC;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00965, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4162, + label = "C/H2/NonDeC;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0346, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4163, + label = "C/H2/NonDeC;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0325, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4164, + label = "C/H2/NonDeC;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0034, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4165, + label = "C/H2/NonDeC;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.177, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4166, + label = "C/H2/NonDeC;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0383, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (28.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4167, + label = "C/H2/NonDeC;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0165, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4168, + label = "C/H2/NonDeC;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00528, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4169, + label = "C/H2/NonDeC;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00779, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4170, + label = "C/H2/NonDeC;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00229, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4171, + label = "C/H2/NonDeC;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0298, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4172, + label = "C/H2/NonDeC;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4173, + label = "C/H2/NonDeC;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.033, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4174, + label = "C/H2/NonDeC;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0125, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4175, + label = "C/H2/NonDeC;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.035, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4176, + label = "C/H/Cs3;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.477, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4177, + label = "C/H/Cs3;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0113, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4178, + label = "C/H/Cs3;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4179, + label = "C/H/Cs3;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000812, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4180, + label = "C/H/Cs3;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000542, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4181, + label = "C/H/Cs3;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0169, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4182, + label = "C/H/Cs3;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00695, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4183, + label = "C/H/Cs3;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000719, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4184, + label = "C/H/Cs3;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0281, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4185, + label = "C/H/Cs3;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000838, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4186, + label = "C/H/Cs3;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00862, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4187, + label = "C/H/Cs3;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00189, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4188, + label = "C/H/Cs3;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000471, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4189, + label = "C/H/Cs3;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00854, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4190, + label = "C/H/Cs3;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000229, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4191, + label = "C/H/Cs3;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0157, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4192, + label = "C/H/Cs3;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00439, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4193, + label = "C/H/Cs3;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000143, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4194, + label = "C/H/Cs3;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0122, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4195, + label = "C/H/Cs3;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00457, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4196, + label = "C/H/Cs3;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00562, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4197, + label = "C/H/Cs3;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4198, + label = "C/H/Cs3;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00132, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4199, + label = "C/H/Cs3;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00404, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4200, + label = "C/H/Cs3;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00753, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4201, + label = "C/H/Cs3;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0029, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4202, + label = "C/H/Cs3;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0118, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4203, + label = "C/H/Cs3;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0122, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4204, + label = "C/H/Cs3;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00373, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4205, + label = "C/H/Cs3;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00928, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4206, + label = "C/H/Cs3;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0487, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4207, + label = "C/H/Cs3;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0361, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4208, + label = "C/H/Cs3;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00308, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4209, + label = "C/H/Cs3;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.164, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4210, + label = "C/H/Cs3;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.029, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4211, + label = "C/H/Cs3;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0183, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4212, + label = "C/H/Cs3;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00479, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4213, + label = "C/H/Cs3;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00866, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4214, + label = "C/H/Cs3;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00208, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4215, + label = "C/H/Cs3;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0419, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4216, + label = "C/H/Cs3;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0178, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4217, + label = "C/H/Cs3;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0448, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4218, + label = "C/H/Cs3;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0176, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4219, + label = "C/H/Cs3;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0492, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4220, + label = "C/H3/Cd;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.087, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4221, + label = "C/H3/Cd;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00206, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4222, + label = "C/H3/Cd;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00029, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4223, + label = "C/H3/Cd;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000336, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4224, + label = "C/H3/Cd;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000338, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4225, + label = "C/H3/Cd;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00145, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4226, + label = "C/H3/Cd;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000897, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4227, + label = "C/H3/Cd;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00014, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4228, + label = "C/H3/Cd;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00113, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4229, + label = "C/H3/Cd;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5.08e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4230, + label = "C/H3/Cd;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000739, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4231, + label = "C/H3/Cd;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000243, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4232, + label = "C/H3/Cd;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9.16e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4233, + label = "C/H3/Cd;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000344, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4234, + label = "C/H3/Cd;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.39e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4235, + label = "C/H3/Cd;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00134, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4236, + label = "C/H3/Cd;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000566, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4237, + label = "C/H3/Cd;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.78e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4238, + label = "C/H3/Cd;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00222, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4239, + label = "C/H3/Cd;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00126, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4240, + label = "C/H3/Cd;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00103, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4241, + label = "C/H3/Cd;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00283, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4242, + label = "C/H3/Cd;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000241, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4243, + label = "C/H3/Cd;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000652, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4244, + label = "C/H3/Cd;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00183, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4245, + label = "C/H3/Cd;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4246, + label = "C/H3/Cd;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00104, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4247, + label = "C/H3/Cd;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00162, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4248, + label = "C/H3/Cd;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000747, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4249, + label = "C/H3/Cd;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000818, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4250, + label = "C/H3/Cd;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00888, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4251, + label = "C/H3/Cd;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00273, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4252, + label = "C/H3/Cd;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000352, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4253, + label = "C/H3/Cd;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0128, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4254, + label = "C/H3/Cd;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0034, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4255, + label = "C/H3/Cd;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00139, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4256, + label = "C/H3/Cd;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000546, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4257, + label = "C/H3/Cd;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000655, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4258, + label = "C/H3/Cd;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000237, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4259, + label = "C/H3/Cd;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00765, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4260, + label = "C/H3/Cd;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00488, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4261, + label = "C/H3/Cd;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00722, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4262, + label = "C/H3/Cd;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00321, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4263, + label = "C/H3/Cd;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00897, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4264, + label = "C/H2/CdCs;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.331, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4265, + label = "C/H2/CdCs;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00785, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4266, + label = "C/H2/CdCs;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000903, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4267, + label = "C/H2/CdCs;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000853, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4268, + label = "C/H2/CdCs;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000701, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4269, + label = "C/H2/CdCs;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00452, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4270, + label = "C/H2/CdCs;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00229, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4271, + label = "C/H2/CdCs;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000291, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4272, + label = "C/H2/CdCs;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0029, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4273, + label = "C/H2/CdCs;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4274, + label = "C/H2/CdCs;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00231, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4275, + label = "C/H2/CdCs;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000621, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4276, + label = "C/H2/CdCs;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000191, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4277, + label = "C/H2/CdCs;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000881, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4278, + label = "C/H2/CdCs;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.9e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4279, + label = "C/H2/CdCs;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0042, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4280, + label = "C/H2/CdCs;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00144, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4281, + label = "C/H2/CdCs;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5.8e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4282, + label = "C/H2/CdCs;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00846, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4283, + label = "C/H2/CdCs;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00391, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4284, + label = "C/H2/CdCs;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00391, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4285, + label = "C/H2/CdCs;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0108, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4286, + label = "C/H2/CdCs;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000917, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4287, + label = "C/H2/CdCs;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00239, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4288, + label = "C/H2/CdCs;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00548, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4289, + label = "C/H2/CdCs;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0026, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4290, + label = "C/H2/CdCs;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00271, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4291, + label = "C/H2/CdCs;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00344, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4292, + label = "C/H2/CdCs;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0013, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4293, + label = "C/H2/CdCs;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00213, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4294, + label = "C/H2/CdCs;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0338, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4295, + label = "C/H2/CdCs;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00823, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4296, + label = "C/H2/CdCs;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000865, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4297, + label = "C/H2/CdCs;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0321, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4298, + label = "C/H2/CdCs;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00697, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4299, + label = "C/H2/CdCs;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00418, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4300, + label = "C/H2/CdCs;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00134, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4301, + label = "C/H2/CdCs;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00197, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4302, + label = "C/H2/CdCs;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000582, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4303, + label = "C/H2/CdCs;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0292, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4304, + label = "C/H2/CdCs;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0152, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4305, + label = "C/H2/CdCs;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0265, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4306, + label = "C/H2/CdCs;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0122, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4307, + label = "C/H2/CdCs;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0342, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4308, + label = "C/H/Cs2Cd;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.248, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4309, + label = "C/H/Cs2Cd;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00587, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4310, + label = "C/H/Cs2Cd;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000552, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4311, + label = "C/H/Cs2Cd;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000426, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4312, + label = "C/H/Cs2Cd;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000286, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4313, + label = "C/H/Cs2Cd;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00278, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4314, + label = "C/H/Cs2Cd;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00115, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4315, + label = "C/H/Cs2Cd;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000119, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4316, + label = "C/H/Cs2Cd;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00146, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4317, + label = "C/H/Cs2Cd;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4.37e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4318, + label = "C/H/Cs2Cd;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00142, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4319, + label = "C/H/Cs2Cd;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000311, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4320, + label = "C/H/Cs2Cd;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7.82e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4321, + label = "C/H/Cs2Cd;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000444, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4322, + label = "C/H/Cs2Cd;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.19e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4323, + label = "C/H/Cs2Cd;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00258, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4324, + label = "C/H/Cs2Cd;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000724, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4325, + label = "C/H/Cs2Cd;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.37e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4326, + label = "C/H/Cs2Cd;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00633, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4327, + label = "C/H/Cs2Cd;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00239, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4328, + label = "C/H/Cs2Cd;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00292, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4329, + label = "C/H/Cs2Cd;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00806, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4330, + label = "C/H/Cs2Cd;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000686, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4331, + label = "C/H/Cs2Cd;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00173, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4332, + label = "C/H/Cs2Cd;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00323, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4333, + label = "C/H/Cs2Cd;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00125, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4334, + label = "C/H/Cs2Cd;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00139, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4335, + label = "C/H/Cs2Cd;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00144, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4336, + label = "C/H/Cs2Cd;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000443, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4337, + label = "C/H/Cs2Cd;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00109, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4338, + label = "C/H/Cs2Cd;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0253, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4339, + label = "C/H/Cs2Cd;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00487, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4340, + label = "C/H/Cs2Cd;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000418, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4341, + label = "C/H/Cs2Cd;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0158, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4342, + label = "C/H/Cs2Cd;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00281, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4343, + label = "C/H/Cs2Cd;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00247, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4344, + label = "C/H/Cs2Cd;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000649, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4345, + label = "C/H/Cs2Cd;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00117, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4346, + label = "C/H/Cs2Cd;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000281, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4347, + label = "C/H/Cs2Cd;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0218, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4348, + label = "C/H/Cs2Cd;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00929, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4349, + label = "C/H/Cs2Cd;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0191, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4350, + label = "C/H/Cs2Cd;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00914, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4351, + label = "C/H/Cs2Cd;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0256, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4352, + label = "C/H2/CdCd;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.447, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4353, + label = "C/H2/CdCd;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4354, + label = "C/H2/CdCd;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00122, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4355, + label = "C/H2/CdCd;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00116, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4356, + label = "C/H2/CdCd;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000958, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4357, + label = "C/H2/CdCd;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00193, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4358, + label = "C/H2/CdCd;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000981, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4359, + label = "C/H2/CdCd;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000125, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4360, + label = "C/H2/CdCd;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000391, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4361, + label = "C/H2/CdCd;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1.44e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4362, + label = "C/H2/CdCd;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000984, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4363, + label = "C/H2/CdCd;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000266, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4364, + label = "C/H2/CdCd;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8.22e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4365, + label = "C/H2/CdCd;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000119, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4366, + label = "C/H2/CdCd;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3.93e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4367, + label = "C/H2/CdCd;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00179, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4368, + label = "C/H2/CdCd;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000619, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4369, + label = "C/H2/CdCd;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.49e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4370, + label = "C/H2/CdCd;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0114, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4371, + label = "C/H2/CdCd;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00529, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4372, + label = "C/H2/CdCd;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00527, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4373, + label = "C/H2/CdCd;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0145, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4374, + label = "C/H2/CdCd;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00124, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4375, + label = "C/H2/CdCd;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00265, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4376, + label = "C/H2/CdCd;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0061, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4377, + label = "C/H2/CdCd;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0029, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4378, + label = "C/H2/CdCd;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000826, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4379, + label = "C/H2/CdCd;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00105, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4380, + label = "C/H2/CdCd;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000399, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4381, + label = "C/H2/CdCd;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000649, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-13.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4382, + label = "C/H2/CdCd;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0456, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4383, + label = "C/H2/CdCd;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00288, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4384, + label = "C/H2/CdCd;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000304, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4385, + label = "C/H2/CdCd;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00803, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4386, + label = "C/H2/CdCd;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00175, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4387, + label = "C/H2/CdCd;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00146, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4388, + label = "C/H2/CdCd;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000472, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4389, + label = "C/H2/CdCd;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00069, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4390, + label = "C/H2/CdCd;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000205, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4391, + label = "C/H2/CdCd;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0393, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4392, + label = "C/H2/CdCd;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0206, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4393, + label = "C/H2/CdCd;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0293, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4394, + label = "C/H2/CdCd;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0165, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4395, + label = "C/H2/CdCd;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0461, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4396, + label = "C/H/CdCd;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.221, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4397, + label = "C/H/CdCd;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00524, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4398, + label = "C/H/CdCd;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000495, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4399, + label = "C/H/CdCd;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000384, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4400, + label = "C/H/CdCd;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000259, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4401, + label = "C/H/CdCd;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000784, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4402, + label = "C/H/CdCd;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000326, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4403, + label = "C/H/CdCd;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3.4e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4404, + label = "C/H/CdCd;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00013, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4405, + label = "C/H/CdCd;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3.92e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4406, + label = "C/H/CdCd;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0004, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4407, + label = "C/H/CdCd;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8.83e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4408, + label = "C/H/CdCd;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.23e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4409, + label = "C/H/CdCd;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3.96e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4410, + label = "C/H/CdCd;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.07e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4411, + label = "C/H/CdCd;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000727, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4412, + label = "C/H/CdCd;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000205, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4413, + label = "C/H/CdCd;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6.76e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4414, + label = "C/H/CdCd;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00565, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4415, + label = "C/H/CdCd;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00214, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4416, + label = "C/H/CdCd;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00261, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4417, + label = "C/H/CdCd;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00719, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4418, + label = "C/H/CdCd;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000613, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4419, + label = "C/H/CdCd;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00126, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4420, + label = "C/H/CdCd;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00238, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4421, + label = "C/H/CdCd;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000924, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4422, + label = "C/H/CdCd;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00028, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4423, + label = "C/H/CdCd;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000291, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4424, + label = "C/H/CdCd;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (9.01e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4425, + label = "C/H/CdCd;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00022, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-16.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4426, + label = "C/H/CdCd;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0226, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4427, + label = "C/H/CdCd;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00113, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4428, + label = "C/H/CdCd;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (9.73e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4429, + label = "C/H/CdCd;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00262, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4430, + label = "C/H/CdCd;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000467, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4431, + label = "C/H/CdCd;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000573, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4432, + label = "C/H/CdCd;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000151, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4433, + label = "C/H/CdCd;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00027, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4434, + label = "C/H/CdCd;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6.54e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4435, + label = "C/H/CdCd;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0195, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4436, + label = "C/H/CdCd;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00833, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4437, + label = "C/H/CdCd;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.014, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4438, + label = "C/H/CdCd;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00816, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4439, + label = "C/H/CdCd;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0228, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4440, + label = "C/H3/Ct;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.271, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4441, + label = "C/H3/Ct;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00641, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4442, + label = "C/H3/Ct;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000903, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4443, + label = "C/H3/Ct;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00105, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4444, + label = "C/H3/Ct;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00105, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4445, + label = "C/H3/Ct;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00451, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4446, + label = "C/H3/Ct;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00279, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4447, + label = "C/H3/Ct;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000435, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4448, + label = "C/H3/Ct;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00352, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4449, + label = "C/H3/Ct;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000158, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4450, + label = "C/H3/Ct;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00571, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4451, + label = "C/H3/Ct;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00188, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4452, + label = "C/H3/Ct;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000708, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4453, + label = "C/H3/Ct;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00659, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4454, + label = "C/H3/Ct;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000266, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4455, + label = "C/H3/Ct;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00418, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4456, + label = "C/H3/Ct;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00176, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4457, + label = "C/H3/Ct;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8.65e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4458, + label = "C/H3/Ct;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00692, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4459, + label = "C/H3/Ct;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00391, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4460, + label = "C/H3/Ct;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00319, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4461, + label = "C/H3/Ct;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0088, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4462, + label = "C/H3/Ct;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00075, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4463, + label = "C/H3/Ct;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00203, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4464, + label = "C/H3/Ct;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00569, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4465, + label = "C/H3/Ct;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0033, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4466, + label = "C/H3/Ct;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00445, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4467, + label = "C/H3/Ct;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00692, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4468, + label = "C/H3/Ct;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00319, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4469, + label = "C/H3/Ct;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0035, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4470, + label = "C/H3/Ct;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0276, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4471, + label = "C/H3/Ct;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00851, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4472, + label = "C/H3/Ct;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00109, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4473, + label = "C/H3/Ct;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0547, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4474, + label = "C/H3/Ct;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0145, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4475, + label = "C/H3/Ct;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0107, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4476, + label = "C/H3/Ct;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00422, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4477, + label = "C/H3/Ct;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00204, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4478, + label = "C/H3/Ct;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000736, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4479, + label = "C/H3/Ct;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0238, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4480, + label = "C/H3/Ct;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0152, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4481, + label = "C/H3/Ct;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0225, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4482, + label = "C/H3/Ct;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00999, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4483, + label = "C/H3/Ct;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0279, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4484, + label = "C/H2/CtCs;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.358, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4485, + label = "C/H2/CtCs;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00847, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4486, + label = "C/H2/CtCs;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000974, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4487, + label = "C/H2/CtCs;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000921, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4488, + label = "C/H2/CtCs;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000757, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4489, + label = "C/H2/CtCs;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00488, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4490, + label = "C/H2/CtCs;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00247, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4491, + label = "C/H2/CtCs;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000314, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4492, + label = "C/H2/CtCs;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00313, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4493, + label = "C/H2/CtCs;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000115, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4494, + label = "C/H2/CtCs;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00619, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4495, + label = "C/H2/CtCs;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00166, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4496, + label = "C/H2/CtCs;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000512, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4497, + label = "C/H2/CtCs;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00586, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4498, + label = "C/H2/CtCs;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000193, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4499, + label = "C/H2/CtCs;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00453, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4500, + label = "C/H2/CtCs;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00156, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4501, + label = "C/H2/CtCs;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6.26e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4502, + label = "C/H2/CtCs;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00914, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4503, + label = "C/H2/CtCs;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00422, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4504, + label = "C/H2/CtCs;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00422, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4505, + label = "C/H2/CtCs;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0116, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4506, + label = "C/H2/CtCs;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00099, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4507, + label = "C/H2/CtCs;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00258, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4508, + label = "C/H2/CtCs;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00592, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4509, + label = "C/H2/CtCs;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0028, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4510, + label = "C/H2/CtCs;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00402, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4511, + label = "C/H2/CtCs;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00511, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4512, + label = "C/H2/CtCs;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00192, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4513, + label = "C/H2/CtCs;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00316, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4514, + label = "C/H2/CtCs;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0365, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4515, + label = "C/H2/CtCs;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00889, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4516, + label = "C/H2/CtCs;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000934, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4517, + label = "C/H2/CtCs;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0476, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4518, + label = "C/H2/CtCs;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0103, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4519, + label = "C/H2/CtCs;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0112, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4520, + label = "C/H2/CtCs;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0036, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4521, + label = "C/H2/CtCs;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00213, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4522, + label = "C/H2/CtCs;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000628, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4523, + label = "C/H2/CtCs;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0315, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4524, + label = "C/H2/CtCs;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0164, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4525, + label = "C/H2/CtCs;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0286, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4526, + label = "C/H2/CtCs;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0132, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4527, + label = "C/H2/CtCs;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0369, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4528, + label = "C/H/Cs2Ct;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.414, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4529, + label = "C/H/Cs2Ct;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0098, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4530, + label = "C/H/Cs2Ct;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00092, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4531, + label = "C/H/Cs2Ct;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000711, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4532, + label = "C/H/Cs2Ct;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000477, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4533, + label = "C/H/Cs2Ct;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00463, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4534, + label = "C/H/Cs2Ct;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00192, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4535, + label = "C/H/Cs2Ct;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000199, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4536, + label = "C/H/Cs2Ct;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00244, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4537, + label = "C/H/Cs2Ct;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (7.3e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4538, + label = "C/H/Cs2Ct;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00587, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4539, + label = "C/H/Cs2Ct;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00129, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4540, + label = "C/H/Cs2Ct;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000324, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4541, + label = "C/H/Cs2Ct;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00457, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4542, + label = "C/H/Cs2Ct;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000123, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4543, + label = "C/H/Cs2Ct;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0043, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4544, + label = "C/H/Cs2Ct;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00121, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4545, + label = "C/H/Cs2Ct;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3.96e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4546, + label = "C/H/Cs2Ct;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4547, + label = "C/H/Cs2Ct;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00399, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4548, + label = "C/H/Cs2Ct;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00488, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4549, + label = "C/H/Cs2Ct;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0134, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4550, + label = "C/H/Cs2Ct;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00115, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4551, + label = "C/H/Cs2Ct;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00288, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4552, + label = "C/H/Cs2Ct;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00539, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4553, + label = "C/H/Cs2Ct;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00209, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4554, + label = "C/H/Cs2Ct;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00318, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4555, + label = "C/H/Cs2Ct;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0033, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4556, + label = "C/H/Cs2Ct;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00101, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4557, + label = "C/H/Cs2Ct;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0025, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4558, + label = "C/H/Cs2Ct;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0422, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4559, + label = "C/H/Cs2Ct;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00813, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4560, + label = "C/H/Cs2Ct;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000698, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4561, + label = "C/H/Cs2Ct;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0363, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4562, + label = "C/H/Cs2Ct;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00643, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4563, + label = "C/H/Cs2Ct;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0102, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4564, + label = "C/H/Cs2Ct;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00269, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4565, + label = "C/H/Cs2Ct;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00195, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4566, + label = "C/H/Cs2Ct;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000469, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4567, + label = "C/H/Cs2Ct;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0364, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4568, + label = "C/H/Cs2Ct;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4569, + label = "C/H/Cs2Ct;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0319, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4570, + label = "C/H/Cs2Ct;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0153, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4571, + label = "C/H/Cs2Ct;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0427, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4572, + label = "C/H2/CtCt;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.399, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4573, + label = "C/H2/CtCt;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00946, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4574, + label = "C/H2/CtCt;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00109, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4575, + label = "C/H2/CtCt;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00104, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4576, + label = "C/H2/CtCt;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000857, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4577, + label = "C/H2/CtCt;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00172, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4578, + label = "C/H2/CtCt;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000877, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4579, + label = "C/H2/CtCt;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000112, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4580, + label = "C/H2/CtCt;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4581, + label = "C/H2/CtCt;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1.29e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4582, + label = "C/H2/CtCt;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00543, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4583, + label = "C/H2/CtCt;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00147, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4584, + label = "C/H2/CtCt;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000453, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4585, + label = "C/H2/CtCt;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00403, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4586, + label = "C/H2/CtCt;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000134, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4587, + label = "C/H2/CtCt;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0016, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4588, + label = "C/H2/CtCt;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000553, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4589, + label = "C/H2/CtCt;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.23e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4590, + label = "C/H2/CtCt;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0102, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4591, + label = "C/H2/CtCt;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00473, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4592, + label = "C/H2/CtCt;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00471, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4593, + label = "C/H2/CtCt;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.013, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4594, + label = "C/H2/CtCt;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00111, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4595, + label = "C/H2/CtCt;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00237, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4596, + label = "C/H2/CtCt;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00545, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4597, + label = "C/H2/CtCt;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00259, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4598, + label = "C/H2/CtCt;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00139, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4599, + label = "C/H2/CtCt;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00178, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4600, + label = "C/H2/CtCt;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000673, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4601, + label = "C/H2/CtCt;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00109, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-9.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4602, + label = "C/H2/CtCt;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0408, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4603, + label = "C/H2/CtCt;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00258, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4604, + label = "C/H2/CtCt;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000272, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4605, + label = "C/H2/CtCt;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0135, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4606, + label = "C/H2/CtCt;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00295, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4607, + label = "C/H2/CtCt;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00806, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4608, + label = "C/H2/CtCt;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0026, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4609, + label = "C/H2/CtCt;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000617, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4610, + label = "C/H2/CtCt;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000183, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4611, + label = "C/H2/CtCt;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0352, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4612, + label = "C/H2/CtCt;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0184, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4613, + label = "C/H2/CtCt;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0262, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4614, + label = "C/H2/CtCt;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0147, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4615, + label = "C/H2/CtCt;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0412, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4616, + label = "C/H/CtCt;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.44, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4617, + label = "C/H/CtCt;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0104, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4618, + label = "C/H/CtCt;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000985, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4619, + label = "C/H/CtCt;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000764, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4620, + label = "C/H/CtCt;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000515, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4621, + label = "C/H/CtCt;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00156, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4622, + label = "C/H/CtCt;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000648, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4623, + label = "C/H/CtCt;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (6.76e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4624, + label = "C/H/CtCt;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00026, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4625, + label = "C/H/CtCt;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (7.8e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4626, + label = "C/H/CtCt;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00491, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4627, + label = "C/H/CtCt;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00108, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4628, + label = "C/H/CtCt;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000273, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4629, + label = "C/H/CtCt;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.003, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4630, + label = "C/H/CtCt;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8.1e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4631, + label = "C/H/CtCt;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00145, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4632, + label = "C/H/CtCt;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000409, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4633, + label = "C/H/CtCt;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.35e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4634, + label = "C/H/CtCt;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0113, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4635, + label = "C/H/CtCt;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00426, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4636, + label = "C/H/CtCt;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00519, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4637, + label = "C/H/CtCt;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0143, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-6.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4638, + label = "C/H/CtCt;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00122, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4639, + label = "C/H/CtCt;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00252, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4640, + label = "C/H/CtCt;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00473, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4641, + label = "C/H/CtCt;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00184, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4642, + label = "C/H/CtCt;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00105, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4643, + label = "C/H/CtCt;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00109, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4644, + label = "C/H/CtCt;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000338, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4645, + label = "C/H/CtCt;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000825, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-12.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4646, + label = "C/H/CtCt;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.045, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4647, + label = "C/H/CtCt;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00225, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4648, + label = "C/H/CtCt;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000194, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4649, + label = "C/H/CtCt;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00985, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4650, + label = "C/H/CtCt;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00175, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4651, + label = "C/H/CtCt;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00703, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4652, + label = "C/H/CtCt;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00185, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4653, + label = "C/H/CtCt;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000538, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4654, + label = "C/H/CtCt;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00013, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4655, + label = "C/H/CtCt;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0388, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4656, + label = "C/H/CtCt;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0166, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4657, + label = "C/H/CtCt;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0279, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4658, + label = "C/H/CtCt;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0162, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4659, + label = "C/H/CtCt;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0454, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4660, + label = "C/H3/Cb;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.0738, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4661, + label = "C/H3/Cb;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00175, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4662, + label = "C/H3/Cb;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000246, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4663, + label = "C/H3/Cb;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000285, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4664, + label = "C/H3/Cb;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000287, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4665, + label = "C/H3/Cb;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00123, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4666, + label = "C/H3/Cb;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000761, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4667, + label = "C/H3/Cb;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000119, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4668, + label = "C/H3/Cb;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00096, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4669, + label = "C/H3/Cb;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4.31e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4670, + label = "C/H3/Cb;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000627, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4671, + label = "C/H3/Cb;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000206, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4672, + label = "C/H3/Cb;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7.77e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4673, + label = "C/H3/Cb;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000292, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4674, + label = "C/H3/Cb;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.18e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4675, + label = "C/H3/Cb;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00114, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4676, + label = "C/H3/Cb;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00048, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4677, + label = "C/H3/Cb;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.36e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4678, + label = "C/H3/Cb;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00189, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4679, + label = "C/H3/Cb;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00107, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4680, + label = "C/H3/Cb;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00087, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4681, + label = "C/H3/Cb;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0024, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4682, + label = "C/H3/Cb;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000204, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4683, + label = "C/H3/Cb;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000553, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4684, + label = "C/H3/Cb;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00155, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4685, + label = "C/H3/Cb;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0009, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4686, + label = "C/H3/Cb;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000883, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4687, + label = "C/H3/Cb;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00137, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4688, + label = "C/H3/Cb;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000633, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4689, + label = "C/H3/Cb;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000694, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4690, + label = "C/H3/Cb;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00753, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4691, + label = "C/H3/Cb;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00232, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4692, + label = "C/H3/Cb;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000298, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4693, + label = "C/H3/Cb;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0109, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4694, + label = "C/H3/Cb;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00288, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4695, + label = "C/H3/Cb;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00118, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4696, + label = "C/H3/Cb;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000463, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4697, + label = "C/H3/Cb;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000556, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4698, + label = "C/H3/Cb;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000201, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4699, + label = "C/H3/Cb;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00649, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4700, + label = "C/H3/Cb;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00414, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4701, + label = "C/H3/Cb;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00612, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4702, + label = "C/H3/Cb;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00272, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4703, + label = "C/H3/Cb;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00761, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4704, + label = "C/H2/CbCs;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.109, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4705, + label = "C/H2/CbCs;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00258, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4706, + label = "C/H2/CbCs;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000297, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4707, + label = "C/H2/CbCs;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000281, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4708, + label = "C/H2/CbCs;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00023, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4709, + label = "C/H2/CbCs;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00149, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4710, + label = "C/H2/CbCs;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000753, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4711, + label = "C/H2/CbCs;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (9.58e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4712, + label = "C/H2/CbCs;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000954, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4713, + label = "C/H2/CbCs;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3.5e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4714, + label = "C/H2/CbCs;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000759, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4715, + label = "C/H2/CbCs;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000204, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4716, + label = "C/H2/CbCs;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6.28e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4717, + label = "C/H2/CbCs;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00029, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4718, + label = "C/H2/CbCs;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9.55e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4719, + label = "C/H2/CbCs;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00138, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4720, + label = "C/H2/CbCs;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000475, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4721, + label = "C/H2/CbCs;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.91e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4722, + label = "C/H2/CbCs;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00278, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4723, + label = "C/H2/CbCs;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00128, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4724, + label = "C/H2/CbCs;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00128, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4725, + label = "C/H2/CbCs;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00354, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4726, + label = "C/H2/CbCs;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000302, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4727, + label = "C/H2/CbCs;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000787, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4728, + label = "C/H2/CbCs;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0018, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4729, + label = "C/H2/CbCs;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000854, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4730, + label = "C/H2/CbCs;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000891, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4731, + label = "C/H2/CbCs;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00113, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4732, + label = "C/H2/CbCs;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000426, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4733, + label = "C/H2/CbCs;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0007, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4734, + label = "C/H2/CbCs;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0111, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4735, + label = "C/H2/CbCs;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00271, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4736, + label = "C/H2/CbCs;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000284, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4737, + label = "C/H2/CbCs;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4738, + label = "C/H2/CbCs;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00229, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4739, + label = "C/H2/CbCs;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00137, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4740, + label = "C/H2/CbCs;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000442, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4741, + label = "C/H2/CbCs;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000649, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4742, + label = "C/H2/CbCs;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000191, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4743, + label = "C/H2/CbCs;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00959, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4744, + label = "C/H2/CbCs;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.005, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4745, + label = "C/H2/CbCs;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00871, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4746, + label = "C/H2/CbCs;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00402, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4747, + label = "C/H2/CbCs;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0112, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4748, + label = "C/H/Cs2Cb;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.0948, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4749, + label = "C/H/Cs2Cb;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00225, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4750, + label = "C/H/Cs2Cb;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000211, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4751, + label = "C/H/Cs2Cb;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000163, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4752, + label = "C/H/Cs2Cb;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000109, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4753, + label = "C/H/Cs2Cb;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4754, + label = "C/H/Cs2Cb;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000439, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4755, + label = "C/H/Cs2Cb;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4.56e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4756, + label = "C/H/Cs2Cb;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000559, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4757, + label = "C/H/Cs2Cb;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1.67e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4758, + label = "C/H/Cs2Cb;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000542, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4759, + label = "C/H/Cs2Cb;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000119, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4760, + label = "C/H/Cs2Cb;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.99e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4761, + label = "C/H/Cs2Cb;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00017, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4762, + label = "C/H/Cs2Cb;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4.57e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4763, + label = "C/H/Cs2Cb;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000985, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4764, + label = "C/H/Cs2Cb;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000277, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4765, + label = "C/H/Cs2Cb;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9.08e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4766, + label = "C/H/Cs2Cb;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00242, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4767, + label = "C/H/Cs2Cb;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000914, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4768, + label = "C/H/Cs2Cb;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00112, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4769, + label = "C/H/Cs2Cb;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00308, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4770, + label = "C/H/Cs2Cb;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000263, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4771, + label = "C/H/Cs2Cb;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00066, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4772, + label = "C/H/Cs2Cb;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00124, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4773, + label = "C/H/Cs2Cb;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000478, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4774, + label = "C/H/Cs2Cb;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00053, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4775, + label = "C/H/Cs2Cb;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000551, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4776, + label = "C/H/Cs2Cb;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000169, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4777, + label = "C/H/Cs2Cb;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000417, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-8.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4778, + label = "C/H/Cs2Cb;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00969, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4779, + label = "C/H/Cs2Cb;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00186, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4780, + label = "C/H/Cs2Cb;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00016, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4781, + label = "C/H/Cs2Cb;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00606, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4782, + label = "C/H/Cs2Cb;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00107, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4783, + label = "C/H/Cs2Cb;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000946, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4784, + label = "C/H/Cs2Cb;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000248, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4785, + label = "C/H/Cs2Cb;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000447, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4786, + label = "C/H/Cs2Cb;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000108, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4787, + label = "C/H/Cs2Cb;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00835, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4788, + label = "C/H/Cs2Cb;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00355, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4789, + label = "C/H/Cs2Cb;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00731, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4790, + label = "C/H/Cs2Cb;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0035, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4791, + label = "C/H/Cs2Cb;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00978, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4792, + label = "Cd/H2/NonDeC;H_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.362, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4793, + label = "Cd/H2/NonDeC;C_methyl", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00858, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4794, + label = "Cd/H2/NonDeC;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00147, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4795, + label = "Cd/H2/NonDeC;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00208, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4796, + label = "Cd/H2/NonDeC;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00254, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4797, + label = "Cd/H2/NonDeC;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0232, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4798, + label = "Cd/H2/NonDeC;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0175, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4799, + label = "Cd/H2/NonDeC;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00333, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4800, + label = "Cd/H2/NonDeC;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.07, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (33.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4801, + label = "Cd/H2/NonDeC;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00383, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4802, + label = "Cd/H2/NonDeC;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0119, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4803, + label = "Cd/H2/NonDeC;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00476, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4804, + label = "Cd/H2/NonDeC;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00218, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4805, + label = "Cd/H2/NonDeC;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0213, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4806, + label = "Cd/H2/NonDeC;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00105, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (28.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4807, + label = "Cd/H2/NonDeC;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0215, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4808, + label = "Cd/H2/NonDeC;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0111, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4809, + label = "Cd/H2/NonDeC;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000663, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4810, + label = "Cd/H2/NonDeC;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00925, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4811, + label = "Cd/H2/NonDeC;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00637, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4812, + label = "Cd/H2/NonDeC;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00427, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4813, + label = "Cd/H2/NonDeC;Cb_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0118, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4814, + label = "Cd/H2/NonDeC;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.001, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4815, + label = "Cd/H2/NonDeC;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00343, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4816, + label = "Cd/H2/NonDeC;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0117, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4817, + label = "Cd/H2/NonDeC;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00829, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4818, + label = "Cd/H2/NonDeC;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.028, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4819, + label = "Cd/H2/NonDeC;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0532, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (29.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4820, + label = "Cd/H2/NonDeC;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0299, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (32.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4821, + label = "Cd/H2/NonDeC;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.022, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4822, + label = "Cd/H2/NonDeC;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.037, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4823, + label = "Cd/H2/NonDeC;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0554, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4824, + label = "Cd/H2/NonDeC;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00869, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4825, + label = "Cd/H2/NonDeC;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.436, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (36.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4826, + label = "Cd/H2/NonDeC;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.141, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4827, + label = "Cd/H2/NonDeC;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0281, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4828, + label = "Cd/H2/NonDeC;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0135, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4829, + label = "Cd/H2/NonDeC;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0133, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4830, + label = "Cd/H2/NonDeC;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00585, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4831, + label = "Cd/H2/NonDeC;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0319, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4832, + label = "Cd/H2/NonDeC;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0248, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4833, + label = "Cd/H2/NonDeC;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.038, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4834, + label = "Cd/H2/NonDeC;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0133, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4835, + label = "Cd/H2/NonDeC;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0373, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4836, + label = "Cd/H/NonDeC;H_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.386, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4837, + label = "Cd/H/NonDeC;C_methyl", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00915, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4838, + label = "Cd/H/NonDeC;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00128, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4839, + label = "Cd/H/NonDeC;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00148, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4840, + label = "Cd/H/NonDeC;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00148, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4841, + label = "Cd/H/NonDeC;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0203, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4842, + label = "Cd/H/NonDeC;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0126, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4843, + label = "Cd/H/NonDeC;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00195, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4844, + label = "Cd/H/NonDeC;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0503, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (29.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4845, + label = "Cd/H/NonDeC;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00225, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (29.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4846, + label = "Cd/H/NonDeC;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0104, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4847, + label = "Cd/H/NonDeC;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0034, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4848, + label = "Cd/H/NonDeC;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00128, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4849, + label = "Cd/H/NonDeC;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0153, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4850, + label = "Cd/H/NonDeC;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000613, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4851, + label = "Cd/H/NonDeC;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0189, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4852, + label = "Cd/H/NonDeC;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00792, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4853, + label = "Cd/H/NonDeC;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000387, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4854, + label = "Cd/H/NonDeC;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00987, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4855, + label = "Cd/H/NonDeC;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00556, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4856, + label = "Cd/H/NonDeC;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00455, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4857, + label = "Cd/H/NonDeC;Cb_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0126, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4858, + label = "Cd/H/NonDeC;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00107, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4859, + label = "Cd/H/NonDeC;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00353, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4860, + label = "Cd/H/NonDeC;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00985, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4861, + label = "Cd/H/NonDeC;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00569, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4862, + label = "Cd/H/NonDeC;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0205, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4863, + label = "Cd/H/NonDeC;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0317, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4864, + label = "Cd/H/NonDeC;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0146, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (28.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4865, + label = "Cd/H/NonDeC;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0161, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4866, + label = "Cd/H/NonDeC;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0395, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4867, + label = "Cd/H/NonDeC;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0468, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4868, + label = "Cd/H/NonDeC;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00599, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4869, + label = "Cd/H/NonDeC;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.307, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4870, + label = "Cd/H/NonDeC;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0811, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (33.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4871, + label = "Cd/H/NonDeC;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0238, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4872, + label = "Cd/H/NonDeC;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00931, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4873, + label = "Cd/H/NonDeC;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0112, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4874, + label = "Cd/H/NonDeC;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00403, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4875, + label = "Cd/H/NonDeC;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.034, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4876, + label = "Cd/H/NonDeC;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0216, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4877, + label = "Cd/H/NonDeC;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0391, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4878, + label = "Cd/H/NonDeC;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0142, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4879, + label = "Cd/H/NonDeC;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0399, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4880, + label = "Cd/H/Cd;H_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.365, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4881, + label = "Cd/H/Cd;C_methyl", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00864, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4882, + label = "Cd/H/Cd;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00148, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4883, + label = "Cd/H/Cd;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00209, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4884, + label = "Cd/H/Cd;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00257, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4885, + label = "Cd/H/Cd;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0234, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4886, + label = "Cd/H/Cd;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0177, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4887, + label = "Cd/H/Cd;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00336, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4888, + label = "Cd/H/Cd;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0706, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (31.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4889, + label = "Cd/H/Cd;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00386, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (31.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4890, + label = "Cd/H/Cd;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0119, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4891, + label = "Cd/H/Cd;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0048, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4892, + label = "Cd/H/Cd;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0022, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4893, + label = "Cd/H/Cd;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0214, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4894, + label = "Cd/H/Cd;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00105, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (26.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4895, + label = "Cd/H/Cd;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0217, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4896, + label = "Cd/H/Cd;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0112, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4897, + label = "Cd/H/Cd;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000668, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4898, + label = "Cd/H/Cd;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00932, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4899, + label = "Cd/H/Cd;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00642, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4900, + label = "Cd/H/Cd;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0043, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4901, + label = "Cd/H/Cd;Cb_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0119, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4902, + label = "Cd/H/Cd;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00101, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4903, + label = "Cd/H/Cd;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00346, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4904, + label = "Cd/H/Cd;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0118, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4905, + label = "Cd/H/Cd;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00836, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4906, + label = "Cd/H/Cd;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0283, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4907, + label = "Cd/H/Cd;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0536, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4908, + label = "Cd/H/Cd;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0301, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (29.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4909, + label = "Cd/H/Cd;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0222, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4910, + label = "Cd/H/Cd;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0373, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4911, + label = "Cd/H/Cd;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0559, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4912, + label = "Cd/H/Cd;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00876, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4913, + label = "Cd/H/Cd;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.44, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (34.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4914, + label = "Cd/H/Cd;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.142, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (35.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4915, + label = "Cd/H/Cd;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0284, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4916, + label = "Cd/H/Cd;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0136, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4917, + label = "Cd/H/Cd;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0134, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4918, + label = "Cd/H/Cd;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00589, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4919, + label = "Cd/H/Cd;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0321, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4920, + label = "Cd/H/Cd;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.025, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4921, + label = "Cd/H/Cd;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0383, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4922, + label = "Cd/H/Cd;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0135, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4923, + label = "Cd/H/Cd;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0376, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4924, + label = "Cb_H;H_rad", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.443, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4925, + label = "Cb_H;C_methyl", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0105, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4926, + label = "Cb_H;C_rad/H2/Cs", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0018, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4927, + label = "Cb_H;C_rad/H/NonDeC", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00254, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4928, + label = "Cb_H;C_rad/Cs3", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00311, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4929, + label = "Cb_H;C_rad/H2/Cd", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0284, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4930, + label = "Cb_H;C_rad/H/CdCs", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0215, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4931, + label = "Cb_H;C_rad/CdCs2", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00407, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4932, + label = "Cb_H;C_rad/H/CdCd", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0857, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (35.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4933, + label = "Cb_H;C_rad/CdCdCs", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00468, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (35.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4934, + label = "Cb_H;C_rad/H2/Ct", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0145, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4935, + label = "Cb_H;C_rad/H/CtCs", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00582, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4936, + label = "Cb_H;C_rad/CtCs2", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00267, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4937, + label = "Cb_H;C_rad/H/CtCt", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.026, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (29.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4938, + label = "Cb_H;C_rad/CtCtCs", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00128, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (30.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4939, + label = "Cb_H;C_rad/H2/Cb", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0264, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4940, + label = "Cb_H;C_rad/H/CbCs", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0135, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4941, + label = "Cb_H;C_rad/CbCs2", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000811, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4942, + label = "Cb_H;Cd_pri_rad", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0113, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4943, + label = "Cb_H;Cd_rad/NonDeC", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0078, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4944, + label = "Cb_H;Cd_rad/Cd", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00522, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4945, + label = "Cb_H;Cb_rad", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0144, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4946, + label = "Cb_H;Cd_rad/Ct", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00123, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4947, + label = "Cb_H;C_rad/H2/S", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00419, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4948, + label = "Cb_H;C_rad/H/CsS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0143, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4949, + label = "Cb_H;C_rad/Cs2S", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0101, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4950, + label = "Cb_H;C_rad/H2/CS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0343, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (28.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4951, + label = "Cb_H;C_rad/H/CSCs", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0651, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (31.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4952, + label = "Cb_H;C_rad/CSCs2", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0366, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (34.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4953, + label = "Cb_H;Cd_rad/NonDeS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.027, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4954, + label = "Cb_H;Cd_rad/CS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0452, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4955, + label = "Cb_H;C_rad/H/CdS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0678, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4956, + label = "Cb_H;C_rad/CdCsS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4957, + label = "Cb_H;C_rad/H/CSS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.534, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (38.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4958, + label = "Cb_H;C_rad/CSCsS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.173, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (39.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4959, + label = "Cb_H;C_rad/H/CtS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0344, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4960, + label = "Cb_H;C_rad/CtCsS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0165, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4961, + label = "Cb_H;C_rad/H/CbS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0163, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (26.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4962, + label = "Cb_H;C_rad/CbCsS", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00715, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4963, + label = "Cb_H;CS_pri_rad", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.039, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4964, + label = "Cb_H;CS_rad/Cs", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0303, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4965, + label = "Cb_H;CS_rad/S", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0464, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4966, + label = "Cb_H;CS_rad/Cd", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0163, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4967, + label = "Cb_H;CS_rad/Ct", + group1 = +""" +1 *1 Cb 0 {2,B} {3,B} {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0457, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4968, + label = "Cd/H/Ct;H_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.295, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4969, + label = "Cd/H/Ct;C_methyl", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00698, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4970, + label = "Cd/H/Ct;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0012, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4971, + label = "Cd/H/Ct;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00169, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4972, + label = "Cd/H/Ct;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00207, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4973, + label = "Cd/H/Ct;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0189, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4974, + label = "Cd/H/Ct;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0143, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4975, + label = "Cd/H/Ct;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00271, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4976, + label = "Cd/H/Ct;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.057, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (28.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4977, + label = "Cd/H/Ct;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00312, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (29.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4978, + label = "Cd/H/Ct;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00965, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4979, + label = "Cd/H/Ct;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00388, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4980, + label = "Cd/H/Ct;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00178, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4981, + label = "Cd/H/Ct;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0173, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4982, + label = "Cd/H/Ct;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000851, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4983, + label = "Cd/H/Ct;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0175, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4984, + label = "Cd/H/Ct;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00901, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4985, + label = "Cd/H/Ct;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00054, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4986, + label = "Cd/H/Ct;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00753, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4987, + label = "Cd/H/Ct;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00519, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4988, + label = "Cd/H/Ct;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00347, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4989, + label = "Cd/H/Ct;Cb_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00958, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4990, + label = "Cd/H/Ct;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000816, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4991, + label = "Cd/H/Ct;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00279, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4992, + label = "Cd/H/Ct;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00955, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4993, + label = "Cd/H/Ct;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00675, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4994, + label = "Cd/H/Ct;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0228, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4995, + label = "Cd/H/Ct;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0433, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4996, + label = "Cd/H/Ct;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0243, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4997, + label = "Cd/H/Ct;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0179, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4998, + label = "Cd/H/Ct;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0301, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 4999, + label = "Cd/H/Ct;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0452, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5000, + label = "Cd/H/Ct;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00708, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5001, + label = "Cd/H/Ct;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.355, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (31.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5002, + label = "Cd/H/Ct;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.115, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (33.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5003, + label = "Cd/H/Ct;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0229, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5004, + label = "Cd/H/Ct;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.011, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5005, + label = "Cd/H/Ct;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0108, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5006, + label = "Cd/H/Ct;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00476, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5007, + label = "Cd/H/Ct;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0259, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5008, + label = "Cd/H/Ct;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0202, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5009, + label = "Cd/H/Ct;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0309, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5010, + label = "Cd/H/Ct;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0109, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5011, + label = "Cd/H/Ct;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0304, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5012, + label = "C/H3/S;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.0556, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5013, + label = "C/H3/S;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00132, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5014, + label = "C/H3/S;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000218, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5015, + label = "C/H3/S;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000296, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5016, + label = "C/H3/S;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5017, + label = "C/H3/S;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00282, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5018, + label = "C/H3/S;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00206, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5019, + label = "C/H3/S;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000376, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5020, + label = "C/H3/S;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00673, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5021, + label = "C/H3/S;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000355, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5022, + label = "C/H3/S;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00144, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5023, + label = "C/H3/S;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000558, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5024, + label = "C/H3/S;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000247, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5025, + label = "C/H3/S;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00204, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5026, + label = "C/H3/S;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9.69e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5027, + label = "C/H3/S;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00262, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5028, + label = "C/H3/S;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0013, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5029, + label = "C/H3/S;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7.48e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5030, + label = "C/H3/S;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00142, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5031, + label = "C/H3/S;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000944, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5032, + label = "C/H3/S;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000656, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5033, + label = "C/H3/S;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00181, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5034, + label = "C/H3/S;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000154, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5035, + label = "C/H3/S;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000139, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5036, + label = "C/H3/S;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000457, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5037, + label = "C/H3/S;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000311, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5038, + label = "C/H3/S;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00103, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5039, + label = "C/H3/S;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00188, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5040, + label = "C/H3/S;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00102, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5041, + label = "C/H3/S;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000808, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5042, + label = "C/H3/S;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00568, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5043, + label = "C/H3/S;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00177, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5044, + label = "C/H3/S;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000268, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5045, + label = "C/H3/S;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0042, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5046, + label = "C/H3/S;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00131, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (26.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5047, + label = "C/H3/S;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0009, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5048, + label = "C/H3/S;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000416, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5049, + label = "C/H3/S;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000425, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5050, + label = "C/H3/S;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00018, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5051, + label = "C/H3/S;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0049, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5052, + label = "C/H3/S;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00367, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5053, + label = "C/H3/S;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00153, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5054, + label = "C/H3/S;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00205, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5055, + label = "C/H3/S;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00574, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5056, + label = "C/H2/CsS;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.131, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5057, + label = "C/H2/CsS;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00309, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5058, + label = "C/H2/CsS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000418, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5059, + label = "C/H2/CsS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000464, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5060, + label = "C/H2/CsS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000448, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5061, + label = "C/H2/CsS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00544, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5062, + label = "C/H2/CsS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00323, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5063, + label = "C/H2/CsS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000483, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5064, + label = "C/H2/CsS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5065, + label = "C/H2/CsS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000458, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5066, + label = "C/H2/CsS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00277, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5067, + label = "C/H2/CsS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000877, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5068, + label = "C/H2/CsS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000317, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5069, + label = "C/H2/CsS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00323, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5070, + label = "C/H2/CsS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000125, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5071, + label = "C/H2/CsS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00504, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5072, + label = "C/H2/CsS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00204, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5073, + label = "C/H2/CsS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9.61e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5074, + label = "C/H2/CsS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00333, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5075, + label = "C/H2/CsS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00181, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5076, + label = "C/H2/CsS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00154, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5077, + label = "C/H2/CsS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00424, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5078, + label = "C/H2/CsS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000361, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5079, + label = "C/H2/CsS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000313, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5080, + label = "C/H2/CsS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000844, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5081, + label = "C/H2/CsS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00047, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5082, + label = "C/H2/CsS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00165, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5083, + label = "C/H2/CsS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00246, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5084, + label = "C/H2/CsS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00109, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5085, + label = "C/H2/CsS;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0013, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5086, + label = "C/H2/CsS;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0133, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5087, + label = "C/H2/CsS;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00329, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5088, + label = "C/H2/CsS;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000406, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5089, + label = "C/H2/CsS;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0065, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5090, + label = "C/H2/CsS;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00166, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5091, + label = "C/H2/CsS;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00167, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5092, + label = "C/H2/CsS;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000631, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5093, + label = "C/H2/CsS;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000788, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5094, + label = "C/H2/CsS;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000273, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5095, + label = "C/H2/CsS;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0115, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5096, + label = "C/H2/CsS;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00703, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5097, + label = "C/H2/CsS;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00347, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5098, + label = "C/H2/CsS;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00481, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5099, + label = "C/H2/CsS;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0135, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5100, + label = "C/H/Cs2S;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.0699, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5101, + label = "C/H/Cs2S;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00166, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5102, + label = "C/H/Cs2S;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000183, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5103, + label = "C/H/Cs2S;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000166, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5104, + label = "C/H/Cs2S;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000131, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5105, + label = "C/H/Cs2S;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00239, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5106, + label = "C/H/Cs2S;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00116, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5107, + label = "C/H/Cs2S;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000142, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5108, + label = "C/H/Cs2S;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00383, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5109, + label = "C/H/Cs2S;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000135, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5110, + label = "C/H/Cs2S;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00122, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5111, + label = "C/H/Cs2S;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000315, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5112, + label = "C/H/Cs2S;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9.28e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5113, + label = "C/H/Cs2S;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00116, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5114, + label = "C/H/Cs2S;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3.68e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5115, + label = "C/H/Cs2S;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00221, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5116, + label = "C/H/Cs2S;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000732, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5117, + label = "C/H/Cs2S;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.82e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5118, + label = "C/H/Cs2S;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00179, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5119, + label = "C/H/Cs2S;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000791, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5120, + label = "C/H/Cs2S;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000824, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5121, + label = "C/H/Cs2S;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00227, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5122, + label = "C/H/Cs2S;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000193, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5123, + label = "C/H/Cs2S;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000162, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5124, + label = "C/H/Cs2S;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000356, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5125, + label = "C/H/Cs2S;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000162, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5126, + label = "C/H/Cs2S;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000603, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5127, + label = "C/H/Cs2S;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000736, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5128, + label = "C/H/Cs2S;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000266, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5129, + label = "C/H/Cs2S;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000474, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5130, + label = "C/H/Cs2S;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00714, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5131, + label = "C/H/Cs2S;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00139, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5132, + label = "C/H/Cs2S;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00014, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5133, + label = "C/H/Cs2S;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00229, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5134, + label = "C/H/Cs2S;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000477, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5135, + label = "C/H/Cs2S;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000707, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5136, + label = "C/H/Cs2S;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000218, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5137, + label = "C/H/Cs2S;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000334, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5138, + label = "C/H/Cs2S;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9.44e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5139, + label = "C/H/Cs2S;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00615, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5140, + label = "C/H/Cs2S;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00308, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5141, + label = "C/H/Cs2S;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00179, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5142, + label = "C/H/Cs2S;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00258, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5143, + label = "C/H/Cs2S;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00721, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5144, + label = "C/H3/CS;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.139, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5145, + label = "C/H3/CS;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0033, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5146, + label = "C/H3/CS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000387, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5147, + label = "C/H3/CS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000374, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5148, + label = "C/H3/CS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000313, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5149, + label = "C/H3/CS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00138, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5150, + label = "C/H3/CS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000713, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5151, + label = "C/H3/CS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (9.26e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5152, + label = "C/H3/CS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000643, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5153, + label = "C/H3/CS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2.4e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5154, + label = "C/H3/CS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000968, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5155, + label = "C/H3/CS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000266, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5156, + label = "C/H3/CS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8.34e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5157, + label = "C/H3/CS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000368, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5158, + label = "C/H3/CS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.24e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5159, + label = "C/H3/CS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00128, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5160, + label = "C/H3/CS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00045, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5161, + label = "C/H3/CS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.84e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5162, + label = "C/H3/CS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00356, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5163, + label = "C/H3/CS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00168, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5164, + label = "C/H3/CS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00164, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5165, + label = "C/H3/CS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00453, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5166, + label = "C/H3/CS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000386, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5167, + label = "C/H3/CS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000315, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5168, + label = "C/H3/CS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000736, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5169, + label = "C/H3/CS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000356, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5170, + label = "C/H3/CS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00281, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5171, + label = "C/H3/CS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00365, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5172, + label = "C/H3/CS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0014, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5173, + label = "C/H3/CS;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00221, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5174, + label = "C/H3/CS;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0142, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5175, + label = "C/H3/CS;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000786, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5176, + label = "C/H3/CS;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8.42e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5177, + label = "C/H3/CS;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0104, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5178, + label = "C/H3/CS;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00231, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5179, + label = "C/H3/CS;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000548, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5180, + label = "C/H3/CS;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00018, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5181, + label = "C/H3/CS;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000188, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5182, + label = "C/H3/CS;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5.67e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5183, + label = "C/H3/CS;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0123, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5184, + label = "C/H3/CS;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00652, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5185, + label = "C/H3/CS;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00349, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5186, + label = "C/H3/CS;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00514, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5187, + label = "C/H3/CS;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0144, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5188, + label = "C/H2/CSCs;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.198, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5189, + label = "C/H2/CSCs;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00469, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5190, + label = "C/H2/CSCs;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00045, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5191, + label = "C/H2/CSCs;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000354, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5192, + label = "C/H2/CSCs;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000242, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5193, + label = "C/H2/CSCs;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00161, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5194, + label = "C/H2/CSCs;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000679, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5195, + label = "C/H2/CSCs;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7.2e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5196, + label = "C/H2/CSCs;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000615, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5197, + label = "C/H2/CSCs;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1.88e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5198, + label = "C/H2/CSCs;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00113, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5199, + label = "C/H2/CSCs;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000253, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5200, + label = "C/H2/CSCs;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6.48e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5201, + label = "C/H2/CSCs;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000352, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5202, + label = "C/H2/CSCs;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9.67e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5203, + label = "C/H2/CSCs;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00149, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5204, + label = "C/H2/CSCs;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000429, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5205, + label = "C/H2/CSCs;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.43e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5206, + label = "C/H2/CSCs;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00506, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5207, + label = "C/H2/CSCs;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00195, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5208, + label = "C/H2/CSCs;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00233, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5209, + label = "C/H2/CSCs;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00644, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5210, + label = "C/H2/CSCs;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000548, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5211, + label = "C/H2/CSCs;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000431, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5212, + label = "C/H2/CSCs;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000823, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5213, + label = "C/H2/CSCs;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000325, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5214, + label = "C/H2/CSCs;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00273, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5215, + label = "C/H2/CSCs;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00289, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5216, + label = "C/H2/CSCs;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000908, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5217, + label = "C/H2/CSCs;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00215, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5218, + label = "C/H2/CSCs;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0202, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5219, + label = "C/H2/CSCs;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000884, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5220, + label = "C/H2/CSCs;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7.73e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5221, + label = "C/H2/CSCs;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00977, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5222, + label = "C/H2/CSCs;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00177, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (29.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5223, + label = "C/H2/CSCs;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000616, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5224, + label = "C/H2/CSCs;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000165, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5225, + label = "C/H2/CSCs;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000212, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5226, + label = "C/H2/CSCs;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5.2e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5227, + label = "C/H2/CSCs;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0174, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5228, + label = "C/H2/CSCs;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00757, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5229, + label = "C/H2/CSCs;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00477, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5230, + label = "C/H2/CSCs;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0073, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5231, + label = "C/H2/CSCs;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0204, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5232, + label = "C/H/Cs2CS;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.131, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5233, + label = "C/H/Cs2CS;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0031, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5234, + label = "C/H/Cs2CS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000242, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5235, + label = "C/H/Cs2CS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000156, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5236, + label = "C/H/Cs2CS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8.72e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5237, + label = "C/H/Cs2CS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000872, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5238, + label = "C/H/Cs2CS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0003, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5239, + label = "C/H/Cs2CS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2.6e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5240, + label = "C/H/Cs2CS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000273, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5241, + label = "C/H/Cs2CS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (6.81e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5242, + label = "C/H/Cs2CS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000611, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5243, + label = "C/H/Cs2CS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000112, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5244, + label = "C/H/Cs2CS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.34e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5245, + label = "C/H/Cs2CS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000156, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5246, + label = "C/H/Cs2CS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3.51e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5247, + label = "C/H/Cs2CS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000809, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5248, + label = "C/H/Cs2CS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00019, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5249, + label = "C/H/Cs2CS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5.17e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5250, + label = "C/H/Cs2CS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00334, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5251, + label = "C/H/Cs2CS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00105, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5252, + label = "C/H/Cs2CS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00154, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5253, + label = "C/H/Cs2CS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00425, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5254, + label = "C/H/Cs2CS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000362, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5255, + label = "C/H/Cs2CS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000274, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5256, + label = "C/H/Cs2CS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000428, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5257, + label = "C/H/Cs2CS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000138, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5258, + label = "C/H/Cs2CS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00123, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5259, + label = "C/H/Cs2CS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00107, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5260, + label = "C/H/Cs2CS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000273, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5261, + label = "C/H/Cs2CS;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000969, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-13.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5262, + label = "C/H/Cs2CS;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0133, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5263, + label = "C/H/Cs2CS;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000461, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5264, + label = "C/H/Cs2CS;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3.3e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5265, + label = "C/H/Cs2CS;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00425, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5266, + label = "C/H/Cs2CS;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000627, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5267, + label = "C/H/Cs2CS;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000321, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5268, + label = "C/H/Cs2CS;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7.03e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5269, + label = "C/H/Cs2CS;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000111, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5270, + label = "C/H/Cs2CS;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.22e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5271, + label = "C/H/Cs2CS;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0115, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5272, + label = "C/H/Cs2CS;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00408, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5273, + label = "C/H/Cs2CS;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00304, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5274, + label = "C/H/Cs2CS;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00482, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5275, + label = "C/H/Cs2CS;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0135, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5276, + label = "Cd/H/NonDeS;H_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.187, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5277, + label = "Cd/H/NonDeS;C_methyl", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00444, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5278, + label = "Cd/H/NonDeS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000521, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5279, + label = "Cd/H/NonDeS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000502, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5280, + label = "Cd/H/NonDeS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000421, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5281, + label = "Cd/H/NonDeS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00186, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5282, + label = "Cd/H/NonDeS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000959, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5283, + label = "Cd/H/NonDeS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000124, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5284, + label = "Cd/H/NonDeS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000864, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5285, + label = "Cd/H/NonDeS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3.23e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5286, + label = "Cd/H/NonDeS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0013, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5287, + label = "Cd/H/NonDeS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000357, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5288, + label = "Cd/H/NonDeS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000112, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5289, + label = "Cd/H/NonDeS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000495, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5290, + label = "Cd/H/NonDeS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.66e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5291, + label = "Cd/H/NonDeS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00172, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5292, + label = "Cd/H/NonDeS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000605, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5293, + label = "Cd/H/NonDeS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.47e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5294, + label = "Cd/H/NonDeS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00478, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5295, + label = "Cd/H/NonDeS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00225, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5296, + label = "Cd/H/NonDeS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00221, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5297, + label = "Cd/H/NonDeS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00609, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5298, + label = "Cd/H/NonDeS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000518, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5299, + label = "Cd/H/NonDeS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000423, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5300, + label = "Cd/H/NonDeS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000989, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5301, + label = "Cd/H/NonDeS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000478, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5302, + label = "Cd/H/NonDeS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00378, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5303, + label = "Cd/H/NonDeS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0049, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5304, + label = "Cd/H/NonDeS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00188, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5305, + label = "Cd/H/NonDeS;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00297, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5306, + label = "Cd/H/NonDeS;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0191, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5307, + label = "Cd/H/NonDeS;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00106, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5308, + label = "Cd/H/NonDeS;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000113, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5309, + label = "Cd/H/NonDeS;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.014, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5310, + label = "Cd/H/NonDeS;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0031, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5311, + label = "Cd/H/NonDeS;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000736, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5312, + label = "Cd/H/NonDeS;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000241, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5313, + label = "Cd/H/NonDeS;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000253, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5314, + label = "Cd/H/NonDeS;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7.62e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5315, + label = "Cd/H/NonDeS;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0165, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5316, + label = "Cd/H/NonDeS;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00876, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5317, + label = "Cd/H/NonDeS;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00468, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5318, + label = "Cd/H/NonDeS;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00691, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5319, + label = "Cd/H/NonDeS;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0193, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5320, + label = "Cd/H/CS;H_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.5, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5321, + label = "Cd/H/CS;C_methyl", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0118, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5322, + label = "Cd/H/CS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00203, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5323, + label = "Cd/H/CS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00287, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5324, + label = "Cd/H/CS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00351, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5325, + label = "Cd/H/CS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0321, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5326, + label = "Cd/H/CS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0242, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5327, + label = "Cd/H/CS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0046, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5328, + label = "Cd/H/CS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0967, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (32.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5329, + label = "Cd/H/CS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00528, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (32.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5330, + label = "Cd/H/CS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0164, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5331, + label = "Cd/H/CS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00657, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (19.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5332, + label = "Cd/H/CS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00301, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5333, + label = "Cd/H/CS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0293, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (26.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5334, + label = "Cd/H/CS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00144, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (27.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5335, + label = "Cd/H/CS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0297, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5336, + label = "Cd/H/CS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0153, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5337, + label = "Cd/H/CS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000915, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5338, + label = "Cd/H/CS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0128, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5339, + label = "Cd/H/CS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0088, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5340, + label = "Cd/H/CS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00589, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5341, + label = "Cd/H/CS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0162, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5342, + label = "Cd/H/CS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00138, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5343, + label = "Cd/H/CS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00473, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5344, + label = "Cd/H/CS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0162, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5345, + label = "Cd/H/CS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0114, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5346, + label = "Cd/H/CS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0387, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5347, + label = "Cd/H/CS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0734, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (28.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5348, + label = "Cd/H/CS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.0413, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (30.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5349, + label = "Cd/H/CS;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0304, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5350, + label = "Cd/H/CS;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.051, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (20.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5351, + label = "Cd/H/CS;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0765, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5352, + label = "Cd/H/CS;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.012, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (25.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5353, + label = "Cd/H/CS;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.602, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (35.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5354, + label = "Cd/H/CS;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.195, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (36.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5355, + label = "Cd/H/CS;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0388, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5356, + label = "Cd/H/CS;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0186, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (24.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5357, + label = "Cd/H/CS;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0183, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (23.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5358, + label = "Cd/H/CS;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00807, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5359, + label = "Cd/H/CS;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.044, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5360, + label = "Cd/H/CS;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0342, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5361, + label = "Cd/H/CS;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0524, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5362, + label = "Cd/H/CS;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0184, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5363, + label = "Cd/H/CS;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0515, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (22.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5364, + label = "C/H2/CdS;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.205, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5365, + label = "C/H2/CdS;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00485, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5366, + label = "C/H2/CdS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000659, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5367, + label = "C/H2/CdS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000735, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5368, + label = "C/H2/CdS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000712, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5369, + label = "C/H2/CdS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0027, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5370, + label = "C/H2/CdS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00161, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5371, + label = "C/H2/CdS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000242, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5372, + label = "C/H2/CdS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00167, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5373, + label = "C/H2/CdS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (7.21e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5374, + label = "C/H2/CdS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00138, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5375, + label = "C/H2/CdS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000437, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5376, + label = "C/H2/CdS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000159, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5377, + label = "C/H2/CdS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000506, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5378, + label = "C/H2/CdS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.97e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5379, + label = "C/H2/CdS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0025, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5380, + label = "C/H2/CdS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00102, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5381, + label = "C/H2/CdS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4.81e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5382, + label = "C/H2/CdS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00523, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5383, + label = "C/H2/CdS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00285, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5384, + label = "C/H2/CdS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00241, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5385, + label = "C/H2/CdS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00666, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5386, + label = "C/H2/CdS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000567, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5387, + label = "C/H2/CdS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000404, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5388, + label = "C/H2/CdS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00109, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5389, + label = "C/H2/CdS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00061, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5390, + label = "C/H2/CdS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000584, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5391, + label = "C/H2/CdS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000876, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5392, + label = "C/H2/CdS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00039, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5393, + label = "C/H2/CdS;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000459, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-9.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5394, + label = "C/H2/CdS;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0209, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5395, + label = "C/H2/CdS;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00134, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5396, + label = "C/H2/CdS;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000166, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5397, + label = "C/H2/CdS;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00189, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5398, + label = "C/H2/CdS;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000484, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5399, + label = "C/H2/CdS;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00068, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5400, + label = "C/H2/CdS;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000258, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5401, + label = "C/H2/CdS;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000321, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5402, + label = "C/H2/CdS;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000112, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5403, + label = "C/H2/CdS;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.018, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5404, + label = "C/H2/CdS;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0111, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5405, + label = "C/H2/CdS;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00447, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5406, + label = "C/H2/CdS;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00755, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5407, + label = "C/H2/CdS;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0211, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (16.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5408, + label = "C/H/CSCsS;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.137, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5409, + label = "C/H/CSCsS;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00324, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5410, + label = "C/H/CSCsS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000359, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5411, + label = "C/H/CSCsS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000328, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5412, + label = "C/H/CSCsS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000259, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5413, + label = "C/H/CSCsS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00148, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5414, + label = "C/H/CSCsS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000722, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5415, + label = "C/H/CSCsS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8.84e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5416, + label = "C/H/CSCsS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00075, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5417, + label = "C/H/CSCsS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2.65e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5418, + label = "C/H/CSCsS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000755, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5419, + label = "C/H/CSCsS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000196, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5420, + label = "C/H/CSCsS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5.8e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5421, + label = "C/H/CSCsS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000228, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5422, + label = "C/H/CSCsS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7.23e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5423, + label = "C/H/CSCsS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00137, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5424, + label = "C/H/CSCsS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000455, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5425, + label = "C/H/CSCsS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.76e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5426, + label = "C/H/CSCsS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0035, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5427, + label = "C/H/CSCsS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00156, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5428, + label = "C/H/CSCsS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00161, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5429, + label = "C/H/CSCsS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00445, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5430, + label = "C/H/CSCsS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000379, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5431, + label = "C/H/CSCsS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00026, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5432, + label = "C/H/CSCsS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000574, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5433, + label = "C/H/CSCsS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000262, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5434, + label = "C/H/CSCsS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000267, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5435, + label = "C/H/CSCsS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000327, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5436, + label = "C/H/CSCsS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000119, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5437, + label = "C/H/CSCsS;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00021, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-12.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5438, + label = "C/H/CSCsS;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.014, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5439, + label = "C/H/CSCsS;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000708, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5440, + label = "C/H/CSCsS;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7.16e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5441, + label = "C/H/CSCsS;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000832, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5442, + label = "C/H/CSCsS;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000174, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5443, + label = "C/H/CSCsS;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000359, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5444, + label = "C/H/CSCsS;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000111, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5445, + label = "C/H/CSCsS;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00017, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5446, + label = "C/H/CSCsS;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4.82e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5447, + label = "C/H/CSCsS;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.012, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5448, + label = "C/H/CSCsS;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00605, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5449, + label = "C/H/CSCsS;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00288, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5450, + label = "C/H/CSCsS;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00505, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5451, + label = "C/H/CSCsS;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0141, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5452, + label = "C/H2/CSS;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.309, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5453, + label = "C/H2/CSS;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00733, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5454, + label = "C/H2/CSS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000828, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5455, + label = "C/H2/CSS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00077, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5456, + label = "C/H2/CSS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000622, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5457, + label = "C/H2/CSS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00242, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5458, + label = "C/H2/CSS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00121, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5459, + label = "C/H2/CSS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000151, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5460, + label = "C/H2/CSS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000892, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5461, + label = "C/H2/CSS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3.21e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5462, + label = "C/H2/CSS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0017, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5463, + label = "C/H2/CSS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000449, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5464, + label = "C/H2/CSS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000136, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5465, + label = "C/H2/CSS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000511, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5466, + label = "C/H2/CSS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.66e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5467, + label = "C/H2/CSS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00225, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5468, + label = "C/H2/CSS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000761, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5469, + label = "C/H2/CSS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5470, + label = "C/H2/CSS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0079, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5471, + label = "C/H2/CSS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00359, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5472, + label = "C/H2/CSS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00365, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5473, + label = "C/H2/CSS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0101, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5474, + label = "C/H2/CSS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000856, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5475, + label = "C/H2/CSS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000184, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5476, + label = "C/H2/CSS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000414, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5477, + label = "C/H2/CSS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000193, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5478, + label = "C/H2/CSS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00149, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5479, + label = "C/H2/CSS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00186, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5480, + label = "C/H2/CSS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000689, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5481, + label = "C/H2/CSS;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00117, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-12.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5482, + label = "C/H2/CSS;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0316, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5483, + label = "C/H2/CSS;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000363, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5484, + label = "C/H2/CSS;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3.75e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5485, + label = "C/H2/CSS;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00145, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5486, + label = "C/H2/CSS;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00031, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5487, + label = "C/H2/CSS;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000253, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5488, + label = "C/H2/CSS;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7.99e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5489, + label = "C/H2/CSS;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8.69e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5490, + label = "C/H2/CSS;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.52e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5491, + label = "C/H2/CSS;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0272, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5492, + label = "C/H2/CSS;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0139, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5493, + label = "C/H2/CSS;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00203, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5494, + label = "C/H2/CSS;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0114, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5495, + label = "C/H2/CSS;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 S 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0319, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5496, + label = "C/H/CSCsS;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.266, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5497, + label = "C/H/CSCsS;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00629, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5498, + label = "C/H/CSCsS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000581, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5499, + label = "C/H/CSCsS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000441, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5500, + label = "C/H/CSCsS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000291, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5501, + label = "C/H/CSCsS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00171, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5502, + label = "C/H/CSCsS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000695, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5503, + label = "C/H/CSCsS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7.1e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5504, + label = "C/H/CSCsS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000516, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5505, + label = "C/H/CSCsS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1.52e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5506, + label = "C/H/CSCsS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0012, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5507, + label = "C/H/CSCsS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000259, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5508, + label = "C/H/CSCsS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6.39e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5509, + label = "C/H/CSCsS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000296, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5510, + label = "C/H/CSCsS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7.82e-06, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5511, + label = "C/H/CSCsS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00158, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5512, + label = "C/H/CSCsS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000438, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5513, + label = "C/H/CSCsS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.41e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5514, + label = "C/H/CSCsS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00679, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5515, + label = "C/H/CSCsS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00252, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5516, + label = "C/H/CSCsS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00313, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5517, + label = "C/H/CSCsS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00864, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-6.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5518, + label = "C/H/CSCsS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000736, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5519, + label = "C/H/CSCsS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000152, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5520, + label = "C/H/CSCsS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00028, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5521, + label = "C/H/CSCsS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000107, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5522, + label = "C/H/CSCsS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000874, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5523, + label = "C/H/CSCsS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000892, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5524, + label = "C/H/CSCsS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00027, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5525, + label = "C/H/CSCsS;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000687, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-14.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5526, + label = "C/H/CSCsS;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0271, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5527, + label = "C/H/CSCsS;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000247, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5528, + label = "C/H/CSCsS;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2.08e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5529, + label = "C/H/CSCsS;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000822, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5530, + label = "C/H/CSCsS;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000143, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5531, + label = "C/H/CSCsS;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000172, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5532, + label = "C/H/CSCsS;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4.44e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5533, + label = "C/H/CSCsS;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5.91e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5534, + label = "C/H/CSCsS;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.4e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5535, + label = "C/H/CSCsS;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0234, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5536, + label = "C/H/CSCsS;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00979, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5537, + label = "C/H/CSCsS;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00168, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5538, + label = "C/H/CSCsS;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0098, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5539, + label = "C/H/CSCsS;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0274, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5540, + label = "C/H2/CtS;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.143, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5541, + label = "C/H2/CtS;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00339, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5542, + label = "C/H2/CtS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000461, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5543, + label = "C/H2/CtS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000514, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5544, + label = "C/H2/CtS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000498, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5545, + label = "C/H2/CtS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00189, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5546, + label = "C/H2/CtS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00113, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5547, + label = "C/H2/CtS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000169, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5548, + label = "C/H2/CtS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00117, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5549, + label = "C/H2/CtS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5.04e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5550, + label = "C/H2/CtS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00239, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5551, + label = "C/H2/CtS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000759, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5552, + label = "C/H2/CtS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000275, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5553, + label = "C/H2/CtS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00218, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5554, + label = "C/H2/CtS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8.49e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5555, + label = "C/H2/CtS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00175, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5556, + label = "C/H2/CtS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000711, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5557, + label = "C/H2/CtS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3.36e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5558, + label = "C/H2/CtS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00366, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5559, + label = "C/H2/CtS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00199, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5560, + label = "C/H2/CtS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00169, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5561, + label = "C/H2/CtS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.00466, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5562, + label = "C/H2/CtS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000397, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5563, + label = "C/H2/CtS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000282, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5564, + label = "C/H2/CtS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000763, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5565, + label = "C/H2/CtS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000427, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5566, + label = "C/H2/CtS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000561, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5567, + label = "C/H2/CtS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000842, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5568, + label = "C/H2/CtS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000374, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5569, + label = "C/H2/CtS;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000441, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-8.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5570, + label = "C/H2/CtS;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0146, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5571, + label = "C/H2/CtS;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000936, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5572, + label = "C/H2/CtS;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000116, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5573, + label = "C/H2/CtS;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00182, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5574, + label = "C/H2/CtS;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000465, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5575, + label = "C/H2/CtS;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00118, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5576, + label = "C/H2/CtS;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000448, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5577, + label = "C/H2/CtS;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000224, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5578, + label = "C/H2/CtS;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7.81e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5579, + label = "C/H2/CtS;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0126, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5580, + label = "C/H2/CtS;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00775, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5581, + label = "C/H2/CtS;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00313, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5582, + label = "C/H2/CtS;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00528, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5583, + label = "C/H2/CtS;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0148, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (15.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5584, + label = "C/H/CtCsS;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.175, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5585, + label = "C/H/CtCsS;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00416, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5586, + label = "C/H/CtCsS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000461, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5587, + label = "C/H/CtCsS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00042, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5588, + label = "C/H/CtCsS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000332, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5589, + label = "C/H/CtCsS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00189, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5590, + label = "C/H/CtCsS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000924, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5591, + label = "C/H/CtCsS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000113, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5592, + label = "C/H/CtCsS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000961, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5593, + label = "C/H/CtCsS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3.39e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5594, + label = "C/H/CtCsS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0024, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5595, + label = "C/H/CtCsS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000622, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5596, + label = "C/H/CtCsS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000184, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5597, + label = "C/H/CtCsS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0018, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5598, + label = "C/H/CtCsS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5.71e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5599, + label = "C/H/CtCsS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00176, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5600, + label = "C/H/CtCsS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000583, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5601, + label = "C/H/CtCsS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.25e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5602, + label = "C/H/CtCsS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00448, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5603, + label = "C/H/CtCsS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00199, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5604, + label = "C/H/CtCsS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00207, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5605, + label = "C/H/CtCsS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0057, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5606, + label = "C/H/CtCsS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000486, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5607, + label = "C/H/CtCsS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000333, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5608, + label = "C/H/CtCsS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000736, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5609, + label = "C/H/CtCsS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000336, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5610, + label = "C/H/CtCsS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00047, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5611, + label = "C/H/CtCsS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000575, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5612, + label = "C/H/CtCsS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000209, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5613, + label = "C/H/CtCsS;Cd_rad/NonDeS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000369, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-11.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5614, + label = "C/H/CtCsS;Cd_rad/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0179, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5615, + label = "C/H/CtCsS;C_rad/H/CdS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000907, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5616, + label = "C/H/CtCsS;C_rad/CdCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (9.18e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5617, + label = "C/H/CtCsS;C_rad/H/CSS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00146, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5618, + label = "C/H/CtCsS;C_rad/CSCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000306, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5619, + label = "C/H/CtCsS;C_rad/H/CtS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00114, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5620, + label = "C/H/CtCsS;C_rad/CtCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000354, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5621, + label = "C/H/CtCsS;C_rad/H/CbS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000217, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5622, + label = "C/H/CtCsS;C_rad/CbCsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6.18e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5623, + label = "C/H/CtCsS;CS_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0154, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5624, + label = "C/H/CtCsS;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00775, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5625, + label = "C/H/CtCsS;CS_rad/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00369, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5626, + label = "C/H/CtCsS;CS_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00647, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5627, + label = "C/H/CtCsS;CS_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.0181, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5628, + label = "C/H2/CbS;H_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (0.135, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5629, + label = "C/H2/CbS;C_methyl", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00321, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5630, + label = "C/H2/CbS;C_rad/H2/Cs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000436, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5631, + label = "C/H2/CbS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000486, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5632, + label = "C/H2/CbS;C_rad/Cs3", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000471, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5633, + label = "C/H2/CbS;C_rad/H2/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.00178, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5634, + label = "C/H2/CbS;C_rad/H/CdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.00107, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5635, + label = "C/H2/CbS;C_rad/CdCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.00016, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5636, + label = "C/H2/CbS;C_rad/H/CdCd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0011, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (13.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5637, + label = "C/H2/CbS;C_rad/CdCdCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4.77e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5638, + label = "C/H2/CbS;C_rad/H2/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00091, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5639, + label = "C/H2/CbS;C_rad/H/CtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000289, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5640, + label = "C/H2/CbS;C_rad/CtCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000105, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5641, + label = "C/H2/CbS;C_rad/H/CtCt", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000335, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5642, + label = "C/H2/CbS;C_rad/CtCtCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1.3e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5643, + label = "C/H2/CbS;C_rad/H2/Cb", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00165, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5644, + label = "C/H2/CbS;C_rad/H/CbCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000672, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5645, + label = "C/H2/CbS;C_rad/CbCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3.18e-05, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5646, + label = "C/H2/CbS;Cd_pri_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00346, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5647, + label = "C/H2/CbS;Cd_rad/NonDeC", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00189, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5648, + label = "C/H2/CbS;Cd_rad/Cd", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.0016, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5649, + label = "C/H2/CbS;Cb_rad", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +""", + kinetics = ArrheniusEP( + A = (0.0044, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (-3.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5650, + label = "C/H2/CbS;Cd_rad/Ct", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000375, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5651, + label = "C/H2/CbS;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000267, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5652, + label = "C/H2/CbS;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000722, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5653, + label = "C/H2/CbS;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000404, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5654, + label = "C/H2/CbS;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.000386, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5655, + label = "C/H2/CbS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (0.000579, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5656, + label = "C/H2/CbS;C_rad/CSCs2", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (0.000258, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 521, - label = "C/H2/CbCs;C_rad/H/CsS", + index = 5657, + label = "C/H2/CbS;Cd_rad/NonDeS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 Cb 0 {1,S} -5 Cs 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00329, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000304, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (10.2, 'kcal/mol'), + E0 = (-9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 521, - label = "InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3;H_rad", + index = 5658, + label = "C/H2/CbS;Cd_rad/CS", group1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 C 0 {2,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 *2 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (20800000.0, 'cm^3/(mol*s)'), - n = 1.84, + A = (0.0138, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.03, 'kcal/mol'), + E0 = (14.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. -InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/H (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7O/c1-4(2)3-5/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/H2/h1H (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 522, - label = "C/H2/CbCs;C_rad/Cs2S", + index = 5659, + label = "C/H2/CbS;C_rad/H/CdS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 Cb 0 {1,S} -5 Cs 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00133, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000886, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (10, 'kcal/mol'), + E0 = (8.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6O/c1-2-3-4/h2-4H,1H3/ (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 522, - label = "InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3;InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/o", + index = 5660, + label = "C/H2/CbS;C_rad/CdCsS", group1 = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 *3 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (7.52e-08, 'cm^3/(mol*s)'), - n = 5.77, + A = (0.00011, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (12.04, 'kcal/mol'), + E0 = (6.8, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 523, - label = "C/H2/CbCs;Cd_rad/NonDeS", + index = 5661, + label = "C/H2/CbS;C_rad/H/CSS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 Cb 0 {1,S} -5 Cs 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.011, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00125, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.5, 'kcal/mol'), + E0 = (14.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -ROH + .OO. --> HOO. + RO. -This rate coefficient is an estimate from W.H. Green (personal communication). The pre-exponential factor has been - divided by 2 (from 1e11 to 5e10), to account for the symmetry of .OO. The temperature range is estimated as 300-2000 K - and the rank is assigned 1, so that this rate coefficient estimate will be used in all instances. -This is simply an estimate; JDM and/or MRH will refine this value in the near future. -See also rate 532 for X_H + .OO. --> HOO. + X. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 523, - label = "O/H/NonDeC;O2b", + index = 5662, + label = "C/H2/CbS;C_rad/CSCsS", group1 = """ -1 *1 O 0 {2,S} {3,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 Cs 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (50000000000.0, 'cm^3/(mol*s)'), - n = 0, - alpha = 1, - E0 = (0, 'kcal/mol'), + A = (0.00032, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""Estimate [W.H. Green]""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 524, - label = "C/H2/CbCs;C_rad/H/CdS", + index = 5663, + label = "C/H2/CbS;C_rad/H/CtS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 Cb 0 {1,S} -5 Cs 0 {1,S} +5 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 Ct 0 {1,S} 4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0182, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000449, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (21.4, 'kcal/mol'), + E0 = (6.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 524, - label = "C/H3/Cd;O_rad/NonDeO", + index = 5664, + label = "C/H2/CbS;C_rad/CtCsS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00057833, 'cm^3/(mol*s)'), - n = 4.65, + A = (0.000171, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.78, 'kcal/mol'), + E0 = (5.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""SSM due to lack of better value ref rate rule 525""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -This rate rules matches C=C-CH3 + HO-O* <=> C=C-CH2* + H2O2 -Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 525) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 525, - label = "C/H2/CbCs;C_rad/CdCsS", + index = 5665, + label = "C/H2/CbS;C_rad/H/CbS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 Cb 0 {1,S} -5 Cs 0 {1,S} +5 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00229, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000212, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (21.4, 'kcal/mol'), + E0 = (6.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value. -InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 525, - label = "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+;O_rad/NonDeO", + index = 5666, + label = "C/H2/CbS;C_rad/CbCsS", group1 = """ -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00057833, 'cm^3/(mol*s)'), - n = 4.65, + A = (7.39e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.78, 'kcal/mol'), + E0 = (3.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 526, - label = "C/H2/CbCs;C_rad/H/CtS", + index = 5667, + label = "C/H2/CbS;CS_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 Cb 0 {1,S} -5 Cs 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0108, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0119, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19.9, 'kcal/mol'), + E0 = (10.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O* -Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 527) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 526, - label = "H2O2;Cd_rad/NonDeC", + index = 5668, + label = "C/H2/CbS;CS_rad/Cs", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} +2 S 0 {1,D} 3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.4375, 'cm^3/(mol*s)'), - n = 3.59, + A = (0.00733, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-4.03, 'kcal/mol'), + E0 = (8.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""SSM due to lack of better value ref rate rule 527""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 527, - label = "C/H2/CbCs;C_rad/CtCsS", + index = 5669, + label = "C/H2/CbS;CS_rad/S", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 H 0 {1,S} 4 Cb 0 {1,S} -5 Cs 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0441, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00296, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20.7, 'kcal/mol'), + E0 = (8.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 527, - label = "H2O2;InChI=1/C4H7/c1-3-4-2/h3H,1-2H3", + index = 5670, + label = "C/H2/CbS;CS_rad/Cd", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.4375, 'cm^3/(mol*s)'), - n = 3.59, + A = (0.005, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-4.03, 'kcal/mol'), + E0 = (13.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. -InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 528, - label = "C/H2/OneDeC;O_rad/NonDeO", + index = 5671, + label = "C/H2/CbS;CS_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb,CS} 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 S 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.000254, 'cm^3/(mol*s)'), - n = 4.59, + A = (0.014, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (7.16, 'kcal/mol'), + E0 = (16.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""SSM due to lack of better value ref rate rule 529""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -This rate rules matches Cs-CH2-C=C + HO-O* <=> Cs-CH*-C=C + H2O2 -Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 529) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 529, - label = "InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3;O_rad/NonDeO", + index = 5672, + label = "C/H/CbCsS;H_rad", group1 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *1 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 *2 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.000254, 'cm^3/(mol*s)'), - n = 4.59, + A = (0.0767, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (7.16, 'kcal/mol'), + E0 = (0.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to get per-H value. -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. -InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 530, - label = "H2O2;Cd_pri_rad", + index = 5673, + label = "C/H/CbCsS;C_methyl", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} 3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1, 'cm^3/(mol*s)'), - n = 3.52, + A = (0.00182, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-7.48, 'kcal/mol'), + E0 = (2.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""SSM due to lack of better value ref rate rule 531""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -This rate rules matches C-HC=CH* + H2O2 <=> C-HC=CH2 + HO=O* -Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 531) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 531, - label = "H2O2;InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3", + index = 5674, + label = "C/H/CbCsS;C_rad/H2/Cs", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 *3 C 1 {3,D} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1, 'cm^3/(mol*s)'), - n = 3.52, + A = (0.000201, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-7.48, 'kcal/mol'), + E0 = (2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. -InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 532, - label = "X_H;O2b", + index = 5675, + label = "C/H/CbCsS;C_rad/H/NonDeC", group1 = """ -1 *1 R 0 {2,S} -2 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (50000000000.0, 'cm^3/(mol*s)'), - n = 0, - alpha = 1, - E0 = (0, 'kcal/mol'), + A = (0.000183, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""Estimate [W.H. Green]""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -X_H + .OO. --> HOO. + X. -I have taken the estimated rate from 523, which assumes A=1e11 with Ea=enthothermicity, -and assigned it to the top level X_H node so that whenever .OO. is abstracting from -something without a proper rate, this value is used instead of the lengthy average. -See notes to 523 for further details. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 533, - label = "C_methane;C2b", + index = 5676, + label = "C/H/CbCsS;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,T} -2 C 1 {1,T} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (7500000000000.0, 'cm^3/(mol*s)', '+|-', 1600000000000.0), - n = 0, + A = (0.000145, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (1.05, 'kcal/mol', '+|-', 0.12), - Tmin = (294, 'K'), - Tmax = (376, 'K'), + E0 = (-1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Matsugi et al 10.1021/jp1012494""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -For CH4 + C2 = CH3 + C2H -J. Phys. Chem. A 2010, 114, 4580-4585 -http://dx.doi.org/10.1021/jp1012494 - -Rate Constants and Kinetic Isotope Effects on the Reaction of C2($X^1\Sigma_g^+$) with CH4 and CD4. -Akira Matsugi, Kohsuke Suma, and Akira Miyoshi - -It was measured at pretty low temperatures (294-376), but also calculated ab initio. The calculated -rates are plotted but the expression is not reported. - - k = (10.0 +- 2.1)E-11 exp[-(4.4+-0.5 kJ mol)/RT] cm3 molecule-1 s-1 -which gives - A = 6e13+-1.3e13 cm3/mole/s - n = 0 - Ea = 1.05+-0.12 kcal/mol -The degeneracy of this reaction is 8 though, so per-site A is: - A = 7.5e12+-1.6e12 - -(See also doi:10.1063/1.3480395 for reactions of C2, but that may be the wrong electronic state.) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 534, - label = "H2O2;InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3", + index = 5677, + label = "C/H/CbCsS;C_rad/H2/Cd", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} {5,S} -5 *3 O 1 {4,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.03495, 'cm^3/(mol*s)', '*|/', 3), - n = 3.75, + A = (0.000828, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (10.89, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (7.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* -Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. Two differences:: - 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. - 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans - were performed at the B3LYP/6-31G(d) level. - -MHS computed the fitted Arrhenius expression to be: k(T) = 6.99e-2 (T/1K)^3.75 exp(-10.89 kcal mol-1 / RT) cm3 mol-1 s-1. -The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 -was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. -RMG previously estimated the kinetics of the titled reaction to be ~10^3 times faster -than calculations of MHS. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 535, - label = "H2O2;O_rad/OneDe", + index = 5678, + label = "C/H/CbCsS;C_rad/H/CdCs", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.03495, 'cm^3/(mol*s)', '*|/', 3), - n = 3.75, + A = (0.000404, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (10.89, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (7.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 534.""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -Rxn family nodes: H2O2 + O_rad/OneDe -The rate coefficient for this node was taken from node 534 (H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3) -by analogy: HOOH + *O-C=R. Discussed with MRH. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 536, - label = "H2O2;OOCH3", + index = 5679, + label = "C/H/CbCsS;C_rad/CdCs2", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = -""" -1 *3 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.092, 'cm^3/(mol*s)', '*|/', 3), - n = 3.96, + A = (4.95e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6.63, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (5.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* -Rxn family nodes: H2O2 + OOCH3 - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. Two differences:: - 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. - 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans - were performed at the B3LYP/6-31G(d) level. -MHS computed the fitted Arrhenius expression to be: k(T) = 1.84e-1 (T/1K)^3.96 exp(-6.63 kcal mol-1 / RT) cm3 mol-1 s-1. -The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 -was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. - -RMG previously estimated the kinetics of the titled reaction to be 1-3 orders of magnitude faster -than calculations of MHS. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 537, - label = "H2O2;O_rad/NonDeO", + index = 5680, + label = "C/H/CbCsS;C_rad/H/CdCd", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.092, 'cm^3/(mol*s)', '*|/', 3), - n = 3.96, + A = (0.00042, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6.63, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 536.""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -Rxn family nodes: H2O2 + O_rad/NonDeO -The rate coefficient for this node was taken from node 536 (H2O2 + OOCH3) -by analogy: HOOH + *O-O-R. Discussed with MRH. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 538, - label = "InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3;OOCH3", + index = 5681, + label = "C/H/CbCsS;C_rad/CdCdCs", group1 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *1 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 *2 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00741, 'cm^3/(mol*s)', '*|/', 3), - n = 4.313, + A = (1.48e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8.016, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (8.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -MRH CBS-QB3 calculations w/1d hindered rotor corrections -Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 -This reaction was of interest to MRH/MHS because the butanol model was sensitive to its kinetics -(in particular, the C4H8-1 predicted concentration for 10-atm JSR simulations between 800-1000 K). -The original mechanism had an estimate that was much faster than these new calculations (the RMG old -k(T) was 50-100x faster than these calculations between 800-1000 K). - -MRH computed these kinetics using the CBS-QB3 method. Hindered rotor corrections were accounted for in all species: - CH3CH2CH=CH2: -CH3 and -CH2CH3 rotor - OOCH3: -CH3 rotor - TS: -CH3 and -CH=CH2 rotor of react1, -CH3 and -OCH3 of react2, and -OOCH3 between react1 and react2 - HOOCH3: -CH3 and -OCH3 rotor - CH3CHCH=CH2: -CH3 and -CH=CH2 rotor -External symmetry number of all speces was 1. k(T) was computed from 600 - 2000 K, in 200 K intervals. An -asymmetric Eckart tunneling correction was used. - -The computed k(T) was 1.482e-02 * (T/1K)^4.313 * exp(-8.016 kcal/mol / RT) cm3 mol-1 s-1. -MRH divided the pre-exponential by 2 to account for the reaction path degeneracy. - -NOTE: Running PopulateReactions before and after this number produced results that differed by less than a factor -of three. New numbers in the RMG database thus lead to an improvement in the RMG estimate (RMG works!). Also, -this computed rate coefficient is a factor of 10 faster than Tsang's recommendation for C3H6 + OOCH3 = HOOCH3 + allyl; -his stated uncertainty is a factor of ten. However, one would expect abstraction from the secondary carbon of -1-butane to be faster than the primary carbon of propene, because the C-H bond strength should be weaker. So, -this calculation is in reasonable agreement with the literature. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 539, - label = "H2O2;InChI=1/C3H5/c1-3-2/h3H,1-2H2", + index = 5682, + label = "C/H/CbCsS;C_rad/H2/Ct", group1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.01755, 'cm^3/(mol*s)', '*|/', 3), - n = 4.22, + A = (0.000423, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.86, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -MHS CBS-QB3 calculations w/1d hindered rotor corrections -Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. Two differences:: - 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. - 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans - were performed at the B3LYP/6-31G(d) level. -MHS computed the fitted Arrhenius expression to be: k(T) = 3.51e-2 (T/1K)^4.22 exp(-9.86 kcal mol-1 / RT) cm3 mol-1 s-1. -The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 -was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. - -RMG previously estimated the kinetics of the titled reaction to be ~2 orders of magnitude faster -than calculations of MHS. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 540, - label = "InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3;O_rad/NonDeO", + index = 5683, + label = "C/H/CbCsS;C_rad/H/CtCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {6,S} -2 O 0 {1,D} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 *2 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.000191, 'cm^3/(mol*s)', '*|/', 3), - n = 4.25, + A = (0.00011, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (0.81, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" -MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) -Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. With the difference that the k(T) was calculated from 600 to 2000 K, in 200 K increments. - -MHS computed the fitted Arrhenius expression to be: k(T) = 1.91e-4 (T/1K)^4.25 exp(-0.81 kcal mol-1 / RT) cm3 mol-1 s-1. -The uncertainty in the E0 was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 541, - label = "C/H3/Cb;O_pri_rad", + index = 5684, + label = "C/H/CbCsS;C_rad/CtCs2", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cb 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (4200000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3.25e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.59, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""Tully et al. experimental data (changed to per H)""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 542, - label = "C/H2/Cb;O_pri_rad", + index = 5685, + label = "C/H/CbCsS;C_rad/H/CtCt", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} -5 Cb 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (4200000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.000128, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.59, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""Tully et al. experimental data (changed to per H)""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 543, - label = "C/H/Cb;O_pri_rad", + index = 5686, + label = "C/H/CbCsS;C_rad/CtCtCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 Cb 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (4200000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (4.05e-06, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.59, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""Tully et al. experimental data (changed to per H)""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 544, - label = "C/H3/Cb;O_rad/NonDeO", + index = 5687, + label = "C/H/CbCsS;C_rad/H2/Cb", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cb 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (132000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.000768, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14.08, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1000, 'K'), + E0 = (5.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 545, - label = "C/H2/Cb;O_rad/NonDeO", + index = 5688, + label = "C/H/CbCsS;C_rad/H/CbCs", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} -5 Cb 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (133000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.000255, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1000, 'K'), + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 546, - label = "C/H/Cb;O_rad/NonDeO", + index = 5689, + label = "C/H/CbCsS;C_rad/CbCs2", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 Cb 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (133000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (9.86e-06, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1000, 'K'), + E0 = (2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 547, - label = "C/H3/Cb;O2b", + index = 5690, + label = "C/H/CbCsS;Cd_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cb 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (600000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.00196, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (39.71, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1200, 'K'), + E0 = (-2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 548, - label = "C/H2/Cb;O2b", + index = 5691, + label = "C/H/CbCsS;Cd_rad/NonDeC", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} -5 Cb 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (600000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.000872, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (39.71, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1200, 'K'), + E0 = (-3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 549, - label = "C/H/Cb;O2b", + index = 5692, + label = "C/H/CbCsS;Cd_rad/Cd", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 Cb 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (600000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (0.000904, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (39.71, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1200, 'K'), + E0 = (5.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 550, - label = "ROOH_pri;C_rad/H/NonDeC", + index = 5693, + label = "C/H/CbCsS;Cb_rad", group1 = """ -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, + A = (0.00249, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-8.6, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (-4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ]Assumed to be same as for ROOH_sec""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 551, - label = "C/H/Cs2Cb;C_rad/H2/S", + index = 5694, + label = "C/H/CbCsS;Cd_rad/Ct", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 Cb 0 {1,S} -4 Cs 0 {1,S} +4 S 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00127, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000212, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.1, 'kcal/mol'), + E0 = (3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 551, - label = "ROOH_sec;C_rad/H/NonDeC", + index = 5695, + label = "C/H/CbCsS;C_rad/H2/S", group1 = """ -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 Cs 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, + A = (0.000146, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-8.6, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 552, - label = "C/H/Cs2Cb;C_rad/H/CsS", + index = 5696, + label = "C/H/CbCsS;C_rad/H/CsS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 Cb 0 {1,S} -4 Cs 0 {1,S} +4 S 0 {1,S} 5 Cs 0 {1,S} """, group2 = @@ -19938,475 +74968,410 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00228, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000322, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.1, 'kcal/mol'), + E0 = (0.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 552, - label = "ROOH_pri;C_rad/H2/Cs", + index = 5697, + label = "C/H/CbCsS;C_rad/Cs2S", group1 = """ -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} +2 S 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, + A = (0.000147, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-8.6, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (-1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 553, - label = "C/H/Cs2Cb;C_rad/Cs2S", + index = 5698, + label = "C/H/CbCsS;C_rad/H2/CS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 Cb 0 {1,S} -4 Cs 0 {1,S} +4 S 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.000918, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00015, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8.9, 'kcal/mol'), + E0 = (7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 553, - label = "ROOH_sec;C_rad/H2/Cs", - group1 = -""" -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 Cs 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} + index = 5699, + label = "C/H/CbCsS;C_rad/H/CSCs", + group1 = +""" +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, + A = (0.000183, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-8.6, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (7.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 554, - label = "C/H/Cs2Cb;Cd_rad/NonDeS", + index = 5700, + label = "C/H/CbCsS;C_rad/CSCs2", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 Cb 0 {1,S} -4 Cs 0 {1,S} +4 S 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00762, 'cm^3/(mol*s)'), - n = 4.24, + A = (6.65e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (1.3, 'kcal/mol'), + E0 = (8.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 554, - label = "ROOH_pri;C_rad/OOH/Cs/Cs", + index = 5701, + label = "C/H/CbCsS;Cd_rad/NonDeS", group1 = """ -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 O 0 {2,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (5.066e-14, 'cm^3/(mol*s)'), - n = 7.18, + A = (0.000118, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-5.27, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (-11.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 555, - label = "C/H/Cs2Cb;C_rad/H/CdS", + index = 5702, + label = "C/H/CbCsS;Cd_rad/CS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 Cb 0 {1,S} -4 Cs 0 {1,S} +4 S 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0126, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00783, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20.3, 'kcal/mol'), + E0 = (13.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 555, - label = "ROOH_sec;C_rad/OOH/Cs/Cs", + index = 5703, + label = "C/H/CbCsS;C_rad/H/CdS", group1 = """ -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 Cs 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 O 0 {2,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (5.066e-14, 'cm^3/(mol*s)'), - n = 7.18, + A = (0.000396, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-5.27, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (5.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 556, - label = "C/H/Cs2Cb;C_rad/CdCsS", + index = 5704, + label = "C/H/CbCsS;C_rad/CdCsS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 Cb 0 {1,S} -4 Cs 0 {1,S} +4 S 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 C 0 {1,S} {5,D} 3 S 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00159, 'cm^3/(mol*s)'), - n = 4.24, + A = (4.01e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20.3, 'kcal/mol'), + E0 = (3.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 556, - label = "ROOH_pri;CO_rad/NonDe", + index = 5705, + label = "C/H/CbCsS;C_rad/H/CSS", group1 = """ -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0009569, 'cm^3/(mol*s)'), - n = 4.45, + A = (0.000466, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (0.54, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 557, - label = "C/H/Cs2Cb;C_rad/H/CtS", + index = 5706, + label = "C/H/CbCsS;C_rad/CSCsS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 Cb 0 {1,S} -4 Cs 0 {1,S} +4 S 0 {1,S} 5 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00748, 'cm^3/(mol*s)'), - n = 4.24, + A = (9.75e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (18.8, 'kcal/mol'), + E0 = (10.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 557, - label = "ROOH_sec;CO_rad/NonDe", + index = 5707, + label = "C/H/CbCsS;C_rad/H/CtS", group1 = """ -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 Cs 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0009569, 'cm^3/(mol*s)'), - n = 4.45, + A = (0.000201, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (0.54, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 558, - label = "C/H/Cs2Cb;C_rad/CtCsS", + index = 5708, + label = "C/H/CbCsS;C_rad/CtCsS", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} 2 *2 H 0 {1,S} 3 Cb 0 {1,S} -4 Cs 0 {1,S} +4 S 0 {1,S} 5 Cs 0 {1,S} """, group2 = @@ -20417,424 +75382,358 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0306, 'cm^3/(mol*s)'), - n = 4.24, + A = (6.23e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19.6, 'kcal/mol'), + E0 = (2.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 558, - label = "ROOH_pri;C_rad/H/CO/Cs", + index = 5709, + label = "C/H/CbCsS;C_rad/H/CbS", group1 = """ -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cs 0 {1,S} -4 CO 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, + A = (9.5e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-2.14, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 559, - label = "ROOH_sec;C_rad/H/CO/Cs", + index = 5710, + label = "C/H/CbCsS;C_rad/CbCsS", group1 = """ -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 Cs 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 CO 0 {1,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, + A = (2.7e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-2.14, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ] Assumed to be same as for C_rad/H2/CO""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 560, - label = "ROOH_pri;C_rad/H2/CO", + index = 5711, + label = "C/H/CbCsS;CS_pri_rad", group1 = """ -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, + A = (0.00675, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-2.14, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (9.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 561, - label = "ROOH_sec;C_rad/H2/CO", + index = 5712, + label = "C/H/CbCsS;CS_rad/Cs", group1 = """ -1 *1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 Cs 0 {3,S} -5 Cs 0 {3,S} -6 H 0 {3,S} -7 *2 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, + A = (0.00339, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-2.14, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 1, - shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 562, - label = "CS/H/NonDeC;C_rad/H/CsS", + index = 5713, + label = "C/H/CbCsS;CS_rad/S", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (4.36e-10, 'cm^3/(mol*s)'), - n = 4.56, + A = (0.00161, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (4.77, 'kcal/mol'), + E0 = (6.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 563, - label = "CS/H/NonDeC;C_rad/H2/Cs", + index = 5714, + label = "C/H/CbCsS;CS_rad/Cd", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.377, 'cm^3/(mol*s)'), - n = 3.63, + A = (0.00283, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.98, 'kcal/mol'), + E0 = (12.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 582, - label = "Cd/H2/NonDeC;C_rad/H2/S", + index = 5715, + label = "C/H/CbCsS;CS_rad/Ct", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00655, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00791, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (16.2, 'kcal/mol'), + E0 = (15.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 583, - label = "Cd/H2/NonDeC;C_rad/H/CsS", + index = 5716, + label = "CS_pri;H_rad", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +2 S 0 {1,D} 3 *2 H 0 {1,S} 4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0117, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.623, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (16.2, 'kcal/mol'), + E0 = (1.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 584, - label = "Cd/H2/NonDeC;C_rad/Cs2S", + index = 5717, + label = "CS_pri;C_methyl", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +2 S 0 {1,D} 3 *2 H 0 {1,S} 4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00472, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0148, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (16, 'kcal/mol'), + E0 = (3.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 585, - label = "Cd/H2/NonDeC;Cd_rad/NonDeS", + index = 5718, + label = "CS_pri;C_rad/H2/Cs", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +2 S 0 {1,D} 3 *2 H 0 {1,S} 4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0391, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00253, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8.4, 'kcal/mol'), + E0 = (5.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 586, - label = "Cd/H2/NonDeC;C_rad/H/CdS", + index = 5719, + label = "CS_pri;C_rad/H/NonDeC", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +2 S 0 {1,D} 3 *2 H 0 {1,S} 4 H 0 {1,S} """, @@ -20842,759 +75741,664 @@ """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0646, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00357, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (27.3, 'kcal/mol'), + E0 = (6.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 587, - label = "Cd/H2/NonDeC;C_rad/CdCsS", + index = 5720, + label = "CS_pri;C_rad/Cs3", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +2 S 0 {1,D} 3 *2 H 0 {1,S} 4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00817, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00438, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (27.3, 'kcal/mol'), + E0 = (6.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 588, - label = "Cd/H2/NonDeC;C_rad/H/CtS", + index = 5721, + label = "CS_pri;C_rad/H2/Cd", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +2 S 0 {1,D} 3 *2 H 0 {1,S} 4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0384, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.04, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (25.9, 'kcal/mol'), + E0 = (16.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 589, - label = "Cd/H2/NonDeC;C_rad/CtCsS", + index = 5722, + label = "CS_pri;C_rad/H/CdCs", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} +2 S 0 {1,D} 3 *2 H 0 {1,S} 4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.157, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0302, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (26.6, 'kcal/mol'), + E0 = (18.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 613, - label = "Cd/H/NonDeC;C_rad/H2/S", + index = 5723, + label = "CS_pri;C_rad/CdCs2", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0101, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00573, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.9, 'kcal/mol'), + E0 = (18.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 614, - label = "Cd/H/NonDeC;C_rad/H/CsS", + index = 5724, + label = "CS_pri;C_rad/H/CdCd", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.018, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.121, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.9, 'kcal/mol'), + E0 = (26.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 615, - label = "Cd/H/NonDeC;C_rad/Cs2S", + index = 5725, + label = "CS_pri;C_rad/CdCdCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00725, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00659, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.7, 'kcal/mol'), + E0 = (27.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 616, - label = "Cd/H/NonDeC;Cd_rad/NonDeS", + index = 5726, + label = "CS_pri;C_rad/H2/Ct", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0601, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0204, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6.1, 'kcal/mol'), + E0 = (12.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 617, - label = "Cd/H/NonDeC;C_rad/H/CdS", + index = 5727, + label = "CS_pri;C_rad/H/CtCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0993, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00819, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (25.1, 'kcal/mol'), + E0 = (14.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 618, - label = "Cd/H/NonDeC;C_rad/CdCsS", + index = 5728, + label = "CS_pri;C_rad/CtCs2", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0125, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00376, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (25.1, 'kcal/mol'), + E0 = (15.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 619, - label = "Cd/H/NonDeC;C_rad/H/CtS", + index = 5729, + label = "CS_pri;C_rad/H/CtCt", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 Ct 0 {1,S} -4 S 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.059, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0366, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (23.6, 'kcal/mol'), + E0 = (20.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 620, - label = "Cd/H/NonDeC;C_rad/CtCsS", + index = 5730, + label = "CS_pri;C_rad/CtCtCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 Ct 0 {1,S} -3 S 0 {1,S} +3 Ct 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.241, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0018, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (24.4, 'kcal/mol'), + E0 = (22, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 644, - label = "Cd/H/Cd;C_rad/H2/S", + index = 5731, + label = "CS_pri;C_rad/H2/Cb", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00675, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0371, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.8, 'kcal/mol'), + E0 = (14.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 645, - label = "Cd/H/Cd;C_rad/H/CsS", + index = 5732, + label = "CS_pri;C_rad/H/CbCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 S 0 {1,S} +3 Cb 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0121, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0191, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.8, 'kcal/mol'), + E0 = (15.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 646, - label = "Cd/H/Cd;C_rad/Cs2S", + index = 5733, + label = "CS_pri;C_rad/CbCs2", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} +2 Cb 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00486, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00114, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.5, 'kcal/mol'), + E0 = (14.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 647, - label = "Cd/H/Cd;Cd_rad/NonDeS", + index = 5734, + label = "CS_pri;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,D} {3,S} 2 C 0 {1,D} -3 S 0 {1,S} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0404, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0159, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6, 'kcal/mol'), + E0 = (-0.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 648, - label = "Cd/H/Cd;C_rad/H/CdS", + index = 5735, + label = "CS_pri;Cd_rad/NonDeC", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0666, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.011, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (24.9, 'kcal/mol'), + E0 = (0.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 649, - label = "Cd/H/Cd;C_rad/CdCsS", + index = 5736, + label = "CS_pri;Cd_rad/Cd", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00842, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00735, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (24.9, 'kcal/mol'), + E0 = (6.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 650, - label = "Cd/H/Cd;C_rad/H/CtS", + index = 5737, + label = "CS_pri;Cb_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (0.0396, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0203, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (23.4, 'kcal/mol'), + E0 = (-3.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 651, - label = "Cd/H/Cd;C_rad/CtCsS", + index = 5738, + label = "CS_pri;Cd_rad/Ct", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.162, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00172, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (24.2, 'kcal/mol'), + E0 = (4.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 675, - label = "Cb_H;C_rad/H2/S", + index = 5739, + label = "CS_pri;C_rad/H2/S", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ @@ -21604,35 +76408,30 @@ 4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00747, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0059, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (18.1, 'kcal/mol'), + E0 = (9.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 676, - label = "Cb_H;C_rad/H/CsS", + index = 5740, + label = "CS_pri;C_rad/H/CsS", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ @@ -21642,35 +76441,30 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0202, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (18.1, 'kcal/mol'), + E0 = (9.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 677, - label = "Cb_H;C_rad/Cs2S", + index = 5741, + label = "CS_pri;C_rad/Cs2S", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ @@ -21680,4164 +76474,3566 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00538, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0143, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.8, 'kcal/mol'), + E0 = (8.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 678, - label = "Cb_H;Cd_rad/NonDeS", + index = 5742, + label = "CS_pri;C_rad/H2/CS", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0446, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0483, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (10.3, 'kcal/mol'), + E0 = (20.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 679, - label = "Cb_H;C_rad/H/CdS", + index = 5743, + label = "CS_pri;C_rad/H/CSCs", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0737, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0915, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (29.2, 'kcal/mol'), + E0 = (23, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 680, - label = "Cb_H;C_rad/CdCsS", + index = 5744, + label = "CS_pri;C_rad/CSCs2", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00931, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0515, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (29.2, 'kcal/mol'), + E0 = (25.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 681, - label = "Cb_H;C_rad/H/CtS", + index = 5745, + label = "CS_pri;Cd_rad/NonDeS", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0438, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0379, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (27.7, 'kcal/mol'), + E0 = (1.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 682, - label = "Cb_H;C_rad/CtCsS", + index = 5746, + label = "CS_pri;Cd_rad/CS", group1 = """ -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.179, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0636, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (28.5, 'kcal/mol'), + E0 = (14.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 706, - label = "Cd/H/Ct;C_rad/H2/S", + index = 5747, + label = "CS_pri;C_rad/H/CdS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00498, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0954, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (11.4, 'kcal/mol'), + E0 = (20.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 707, - label = "Cd/H/Ct;C_rad/H/CsS", + index = 5748, + label = "CS_pri;C_rad/CdCsS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 C 0 {1,S} {5,D} 3 S 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00889, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.015, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (11.4, 'kcal/mol'), + E0 = (20.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 708, - label = "Cd/H/Ct;C_rad/Cs2S", + index = 5749, + label = "CS_pri;C_rad/H/CSS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00359, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.751, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (29.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 709, - label = "Cd/H/Ct;Cd_rad/NonDeS", + index = 5750, + label = "CS_pri;C_rad/CSCsS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0298, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.243, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.6, 'kcal/mol'), + E0 = (31.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 710, - label = "Cd/H/Ct;C_rad/H/CdS", + index = 5751, + label = "CS_pri;C_rad/H/CtS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 Ct 0 {1,S} 4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0491, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0484, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (22.5, 'kcal/mol'), + E0 = (18.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 711, - label = "Cd/H/Ct;C_rad/CdCsS", + index = 5752, + label = "CS_pri;C_rad/CtCsS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 Ct 0 {1,S} 3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00621, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0232, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (22.5, 'kcal/mol'), + E0 = (19.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 712, - label = "Cd/H/Ct;C_rad/H/CtS", + index = 5753, + label = "CS_pri;C_rad/H/CbS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Ct 0 {1,S} +3 Cb 0 {1,S} 4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0292, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0229, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (21.1, 'kcal/mol'), + E0 = (17.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 713, - label = "Cd/H/Ct;C_rad/CtCsS", + index = 5754, + label = "CS_pri;C_rad/CbCsS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Ct 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} +2 Cb 0 {1,S} 3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.119, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0101, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (21.8, 'kcal/mol'), + E0 = (17.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 714, - label = "C/H3/S;H_rad", + index = 5755, + label = "CS_pri;CS_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 S 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.177, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0548, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.7, 'kcal/mol'), + E0 = (10.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 715, - label = "C/H3/S;C_methyl", + index = 5756, + label = "CS_pri;CS_rad/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00511, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0426, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (5.9, 'kcal/mol'), + E0 = (10.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 716, - label = "C/H3/S;C_rad/H2/Cs", + index = 5757, + label = "CS_pri;CS_rad/S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00104, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0654, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (7.3, 'kcal/mol'), + E0 = (13.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 717, - label = "C/H3/S;C_rad/H/NonDeC", + index = 5758, + label = "CS_pri;CS_rad/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00275, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.023, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8.1, 'kcal/mol'), + E0 = (13.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 718, - label = "C/H3/S;C_rad/Cs3", + index = 5759, + label = "CS_pri;CS_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} 4 H 0 {1,S} -5 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00144, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0643, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8.1, 'kcal/mol'), + E0 = (17, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 719, - label = "C/H3/S;C_rad/H2/Cd", + index = 5760, + label = "CS/H/NonDeC;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0107, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.252, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (18.7, 'kcal/mol'), + E0 = (1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 720, - label = "C/H3/S;C_rad/H/CdCs", + index = 5761, + label = "CS/H/NonDeC;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00846, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00598, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20.4, 'kcal/mol'), + E0 = (3.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 721, - label = "C/H3/S;C_rad/CdCs2", + index = 5762, + label = "CS/H/NonDeC;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} +2 H 0 {1,S} +3 H 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00231, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000838, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20.9, 'kcal/mol'), + E0 = (4.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 722, - label = "C/H3/S;C_rad/H/CdCd", + index = 5763, + label = "CS/H/NonDeC;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0341, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000966, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (28.7, 'kcal/mol'), + E0 = (5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 723, - label = "C/H3/S;C_rad/CdCdCs", + index = 5764, + label = "CS/H/NonDeC;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00302, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000967, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (29.1, 'kcal/mol'), + E0 = (4.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 724, - label = "C/H3/S;C_rad/H2/Ct", + index = 5765, + label = "CS/H/NonDeC;C_rad/H2/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.00488, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0133, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14.9, 'kcal/mol'), + E0 = (14.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 725, - label = "C/H3/S;C_rad/H/CtCs", + index = 5766, + label = "CS/H/NonDeC;C_rad/H/CdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Ct 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00203, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0082, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, E0 = (16.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 726, - label = "C/H3/S;C_rad/CtCs2", + index = 5767, + label = "CS/H/NonDeC;C_rad/CdCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} +2 C 0 {1,S} {5,D} 3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00144, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00127, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.3, 'kcal/mol'), + E0 = (16.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 727, - label = "C/H3/S;C_rad/H/CtCt", + index = 5768, + label = "CS/H/NonDeC;C_rad/H/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0103, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0329, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (22.9, 'kcal/mol'), + E0 = (23.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 728, - label = "C/H3/S;C_rad/CtCtCs", + index = 5769, + label = "CS/H/NonDeC;C_rad/CdCdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.000508, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00147, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, E0 = (24, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 729, - label = "C/H3/S;C_rad/H2/Cb", + index = 5770, + label = "CS/H/NonDeC;C_rad/H2/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 Cb 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0105, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00678, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (16.5, 'kcal/mol'), + E0 = (11, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 730, - label = "C/H3/S;C_rad/H/CbCs", + index = 5771, + label = "CS/H/NonDeC;C_rad/H/CtCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cb 0 {1,S} +3 Ct 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00538, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00222, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.4, 'kcal/mol'), + E0 = (12.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 731, - label = "C/H3/S;C_rad/CbCs2", + index = 5772, + label = "CS/H/NonDeC;C_rad/CtCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} +2 Ct 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.000256, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000833, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17, 'kcal/mol'), + E0 = (13.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 732, - label = "C/H3/S;Cd_pri_rad", + index = 5773, + label = "CS/H/NonDeC;C_rad/H/CtCt", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00481, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00998, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (1.3, 'kcal/mol'), + E0 = (18, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 733, - label = "C/H3/S;Cd_rad/NonDeC", + index = 5774, + label = "CS/H/NonDeC;C_rad/CtCtCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00476, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000401, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.1, 'kcal/mol'), + E0 = (18.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 734, - label = "C/H3/S;Cd_rad/Cd", + index = 5775, + label = "CS/H/NonDeC;C_rad/H2/Cb", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00227, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0123, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9, 'kcal/mol'), + E0 = (12.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 735, - label = "C/H3/S;Cb_rad", + index = 5776, + label = "CS/H/NonDeC;C_rad/H/CbCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00572, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00517, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-1.5, 'kcal/mol'), + E0 = (13.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 736, - label = "C/H3/S;Cd_rad/Ct", + index = 5777, + label = "CS/H/NonDeC;C_rad/CbCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.000487, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000253, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6.2, 'kcal/mol'), + E0 = (12.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 737, - label = "C/H3/S;C_rad/H2/S", + index = 5778, + label = "CS/H/NonDeC;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} 3 H 0 {1,S} -4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00165, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00645, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (-1.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 738, - label = "C/H3/S;C_rad/H/CsS", + index = 5779, + label = "CS/H/NonDeC;Cd_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} -""", - group2 = -""" -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} 4 Cs 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (0.00294, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 739, - label = "C/H3/S;C_rad/Cs2S", - group1 = -""" -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} 3 Cs 0 {1,S} -4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00119, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00363, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (11, 'kcal/mol'), + E0 = (-0.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 740, - label = "C/H3/S;Cd_rad/NonDeS", + index = 5780, + label = "CS/H/NonDeC;Cd_rad/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,D} {3,S} 2 C 0 {1,D} -3 S 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00986, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00298, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.4, 'kcal/mol'), + E0 = (6.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 741, - label = "C/H3/S;C_rad/H/CdS", + index = 5781, + label = "CS/H/NonDeC;Cb_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (0.0163, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0082, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (22.3, 'kcal/mol'), + E0 = (-4.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 742, - label = "C/H3/S;C_rad/CdCsS", + index = 5782, + label = "CS/H/NonDeC;Cd_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00206, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000699, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (22.3, 'kcal/mol'), + E0 = (3.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 743, - label = "C/H3/S;C_rad/H/CtS", + index = 5783, + label = "CS/H/NonDeC;C_rad/H2/S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00967, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0023, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20.9, 'kcal/mol'), + E0 = (7.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 744, - label = "C/H3/S;C_rad/CtCsS", + index = 5784, + label = "CS/H/NonDeC;C_rad/H/CsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} +2 H 0 {1,S} 3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0395, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00644, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (21.6, 'kcal/mol'), + E0 = (7.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 745, - label = "C/H2/CsS;H_rad", + index = 5785, + label = "CS/H/NonDeC;C_rad/Cs2S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.487, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00372, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.3, 'kcal/mol'), + E0 = (7.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 746, - label = "C/H2/CsS;C_methyl", + index = 5786, + label = "CS/H/NonDeC;C_rad/H2/CS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0141, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0134, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (4.4, 'kcal/mol'), + E0 = (17.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 747, - label = "C/H2/CsS;C_rad/H2/Cs", + index = 5787, + label = "CS/H/NonDeC;C_rad/H/CSCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00287, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0207, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (5.8, 'kcal/mol'), + E0 = (20.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 748, - label = "C/H2/CsS;C_rad/H/NonDeC", + index = 5788, + label = "CS/H/NonDeC;C_rad/CSCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 C 0 {1,S} {5,D} 3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00759, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00951, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6.7, 'kcal/mol'), + E0 = (22.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 749, - label = "C/H2/CsS;C_rad/Cs3", + index = 5789, + label = "CS/H/NonDeC;Cd_rad/NonDeS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00398, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0105, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6.7, 'kcal/mol'), + E0 = (-1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 750, - label = "C/H2/CsS;C_rad/H2/Cd", + index = 5790, + label = "CS/H/NonDeC;Cd_rad/CS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0296, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0258, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.2, 'kcal/mol'), + E0 = (13.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 751, - label = "C/H2/CsS;C_rad/H/CdCs", + index = 5791, + label = "CS/H/NonDeC;C_rad/H/CdS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0233, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0306, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19, 'kcal/mol'), + E0 = (17.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 752, - label = "C/H2/CsS;C_rad/CdCs2", + index = 5792, + label = "CS/H/NonDeC;C_rad/CdCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00638, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00391, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19.4, 'kcal/mol'), + E0 = (17.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 753, - label = "C/H2/CsS;C_rad/H/CdCd", + index = 5793, + label = "CS/H/NonDeC;C_rad/H/CSS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0939, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.2, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (27.2, 'kcal/mol'), + E0 = (26.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 754, - label = "C/H2/CsS;C_rad/CdCdCs", + index = 5794, + label = "CS/H/NonDeC;C_rad/CSCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00834, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.053, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (27.7, 'kcal/mol'), + E0 = (27.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 755, - label = "C/H2/CsS;C_rad/H2/Ct", + index = 5795, + label = "CS/H/NonDeC;C_rad/H/CtS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0135, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.4, 'kcal/mol'), + E0 = (15.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 756, - label = "C/H2/CsS;C_rad/H/CtCs", + index = 5796, + label = "CS/H/NonDeC;C_rad/CtCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} +2 Ct 0 {1,S} +3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0056, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00608, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (15, 'kcal/mol'), + E0 = (16.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 757, - label = "C/H2/CsS;C_rad/CtCs2", + index = 5797, + label = "CS/H/NonDeC;C_rad/H/CbS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00397, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00733, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (15.8, 'kcal/mol'), + E0 = (15.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 758, - label = "C/H2/CsS;C_rad/H/CtCt", + index = 5798, + label = "CS/H/NonDeC;C_rad/CbCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0285, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00263, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (21.5, 'kcal/mol'), + E0 = (14.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 759, - label = "C/H2/CsS;C_rad/CtCtCs", + index = 5799, + label = "CS/H/NonDeC;CS_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0014, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0222, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (22.5, 'kcal/mol'), + E0 = (10, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 760, - label = "C/H2/CsS;C_rad/H2/Cb", + index = 5800, + label = "CS/H/NonDeC;CS_rad/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0289, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0141, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (15.1, 'kcal/mol'), + E0 = (9.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 761, - label = "C/H2/CsS;C_rad/H/CbCs", + index = 5801, + label = "CS/H/NonDeC;CS_rad/S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0148, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0255, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (15.9, 'kcal/mol'), + E0 = (11.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 762, - label = "C/H2/CsS;C_rad/CbCs2", + index = 5802, + label = "CS/H/NonDeC;CS_rad/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.000707, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00931, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (15.5, 'kcal/mol'), + E0 = (12.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 763, - label = "C/H2/CsS;Cd_pri_rad", + index = 5803, + label = "CS/H/NonDeC;CS_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.026, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.2, 'kcal/mol'), + E0 = (16.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 764, - label = "C/H2/CsS;Cd_rad/NonDeC", + index = 5804, + label = "CS/H/NonDeS;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0131, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.246, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (0.7, 'kcal/mol'), + E0 = (0.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 765, - label = "C/H2/CsS;Cd_rad/Cd", + index = 5805, + label = "CS/H/NonDeS;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00626, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00582, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (7.5, 'kcal/mol'), + E0 = (2.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 766, - label = "C/H2/CsS;Cb_rad", + index = 5806, + label = "CS/H/NonDeS;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} 3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.000962, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5807, + label = "CS/H/NonDeS;C_rad/H/NonDeC", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0158, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00131, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-2.9, 'kcal/mol'), + E0 = (3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 767, - label = "C/H2/CsS;Cd_rad/Ct", + index = 5808, + label = "CS/H/NonDeS;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00134, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00155, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (4.8, 'kcal/mol'), + E0 = (2.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 768, - label = "C/H2/CsS;C_rad/H2/S", + index = 5809, + label = "CS/H/NonDeS;C_rad/H2/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 S 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.00455, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0125, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.7, 'kcal/mol'), + E0 = (12.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 769, - label = "C/H2/CsS;C_rad/H/CsS", + index = 5810, + label = "CS/H/NonDeS;C_rad/H/CdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 S 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00812, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00908, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.7, 'kcal/mol'), + E0 = (13.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 770, - label = "C/H2/CsS;C_rad/Cs2S", + index = 5811, + label = "CS/H/NonDeS;C_rad/CdCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} +2 C 0 {1,S} {5,D} 3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00328, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00166, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.5, 'kcal/mol'), + E0 = (13, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 771, - label = "C/H2/CsS;Cd_rad/NonDeS", + index = 5812, + label = "CS/H/NonDeS;C_rad/H/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0272, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0297, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2, 'kcal/mol'), + E0 = (19.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 772, - label = "C/H2/CsS;C_rad/H/CdS", + index = 5813, + label = "CS/H/NonDeS;C_rad/CdCdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0449, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00157, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20.9, 'kcal/mol'), + E0 = (19.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 773, - label = "C/H2/CsS;C_rad/CdCsS", + index = 5814, + label = "CS/H/NonDeS;C_rad/H2/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00567, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00636, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20.9, 'kcal/mol'), + E0 = (8.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 774, - label = "C/H2/CsS;C_rad/H/CtS", + index = 5815, + label = "CS/H/NonDeS;C_rad/H/CtCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 Ct 0 {1,S} -4 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0267, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00246, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19.4, 'kcal/mol'), + E0 = (9.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 775, - label = "C/H2/CsS;C_rad/CtCsS", + index = 5816, + label = "CS/H/NonDeS;C_rad/CtCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 Ct 0 {1,S} -3 S 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.109, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00109, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20.2, 'kcal/mol'), + E0 = (9.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 776, - label = "C/H/Cs2S;H_rad", + index = 5817, + label = "CS/H/NonDeS;C_rad/H/CtCt", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.595, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00902, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (0.8, 'kcal/mol'), + E0 = (13.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 777, - label = "C/H/Cs2S;C_methyl", + index = 5818, + label = "CS/H/NonDeS;C_rad/CtCtCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0172, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000428, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (14, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 778, - label = "C/H/Cs2S;C_rad/H2/Cs", + index = 5819, + label = "CS/H/NonDeS;C_rad/H2/Cb", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00351, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0116, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (4.3, 'kcal/mol'), + E0 = (10.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 779, - label = "C/H/Cs2S;C_rad/H/NonDeC", + index = 5820, + label = "CS/H/NonDeS;C_rad/H/CbCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cs 0 {1,S} +3 Cb 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00926, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00573, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (5.2, 'kcal/mol'), + E0 = (10.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 780, - label = "C/H/Cs2S;C_rad/Cs3", + index = 5821, + label = "CS/H/NonDeS;C_rad/CbCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} +2 Cb 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00487, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00033, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (5.2, 'kcal/mol'), + E0 = (9.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 781, - label = "C/H/Cs2S;C_rad/H2/Cd", + index = 5822, + label = "CS/H/NonDeS;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0362, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00627, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (15.7, 'kcal/mol'), + E0 = (-2.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 782, - label = "C/H/Cs2S;C_rad/H/CdCs", + index = 5823, + label = "CS/H/NonDeS;Cd_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0285, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00417, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.5, 'kcal/mol'), + E0 = (-2.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 783, - label = "C/H/Cs2S;C_rad/CdCs2", + index = 5824, + label = "CS/H/NonDeS;Cd_rad/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00779, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0029, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.9, 'kcal/mol'), + E0 = (5.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 784, - label = "C/H/Cs2S;C_rad/H/CdCd", + index = 5825, + label = "CS/H/NonDeS;Cb_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (0.115, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00798, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (25.7, 'kcal/mol'), + E0 = (-5.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 785, - label = "C/H/Cs2S;C_rad/CdCdCs", + index = 5826, + label = "CS/H/NonDeS;Cd_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0102, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00068, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (26.2, 'kcal/mol'), + E0 = (2.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 786, - label = "C/H/Cs2S;C_rad/H2/Ct", + index = 5827, + label = "CS/H/NonDeS;C_rad/H2/S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0164, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000612, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (11.9, 'kcal/mol'), + E0 = (5.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 787, - label = "C/H/Cs2S;C_rad/H/CtCs", + index = 5828, + label = "CS/H/NonDeS;C_rad/H/CsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Ct 0 {1,S} +3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00684, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00202, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.5, 'kcal/mol'), + E0 = (4.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 788, - label = "C/H/Cs2S;C_rad/CtCs2", + index = 5829, + label = "CS/H/NonDeS;C_rad/Cs2S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} +2 S 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00485, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00137, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14.3, 'kcal/mol'), + E0 = (3.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 789, - label = "C/H/Cs2S;C_rad/H/CtCt", + index = 5830, + label = "CS/H/NonDeS;C_rad/H2/CS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0348, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00454, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20, 'kcal/mol'), + E0 = (14.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 790, - label = "C/H/Cs2S;C_rad/CtCtCs", + index = 5831, + label = "CS/H/NonDeS;C_rad/H/CSCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00171, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00829, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (21, 'kcal/mol'), + E0 = (16.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 791, - label = "C/H/Cs2S;C_rad/H2/Cb", + index = 5832, + label = "CS/H/NonDeS;C_rad/CSCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0353, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00449, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.6, 'kcal/mol'), + E0 = (18.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 792, - label = "C/H/Cs2S;C_rad/H/CbCs", + index = 5833, + label = "CS/H/NonDeS;Cd_rad/NonDeS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0181, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00357, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14.4, 'kcal/mol'), + E0 = (-4.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 793, - label = "C/H/Cs2S;C_rad/CbCs2", + index = 5834, + label = "CS/H/NonDeS;Cd_rad/CS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.000864, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0251, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14, 'kcal/mol'), + E0 = (12.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 794, - label = "C/H/Cs2S;Cd_pri_rad", + index = 5835, + label = "CS/H/NonDeS;C_rad/H/CdS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0162, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00783, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-1.7, 'kcal/mol'), + E0 = (13.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 795, - label = "C/H/Cs2S;Cd_rad/NonDeC", + index = 5836, + label = "CS/H/NonDeS;C_rad/CdCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.016, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00118, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.8, 'kcal/mol'), + E0 = (13, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 796, - label = "C/H/Cs2S;Cd_rad/Cd", + index = 5837, + label = "CS/H/NonDeS;C_rad/H/CSS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00765, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0186, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6, 'kcal/mol'), + E0 = (22.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 797, - label = "C/H/Cs2S;Cb_rad", + index = 5838, + label = "CS/H/NonDeS;C_rad/CSCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0193, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00579, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-4.4, 'kcal/mol'), + E0 = (22.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 798, - label = "C/H/Cs2S;Cd_rad/Ct", + index = 5839, + label = "CS/H/NonDeS;C_rad/H/CtS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} 3 Ct 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00164, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00397, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.3, 'kcal/mol'), + E0 = (11.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 799, - label = "C/H/Cs2S;C_rad/H2/S", + index = 5840, + label = "CS/H/NonDeS;C_rad/CtCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00555, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00184, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8.2, 'kcal/mol'), + E0 = (11.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 800, - label = "C/H/Cs2S;C_rad/H/CsS", + index = 5841, + label = "CS/H/NonDeS;C_rad/H/CbS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00992, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00188, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8.2, 'kcal/mol'), + E0 = (11.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 801, - label = "C/H/Cs2S;C_rad/Cs2S", + index = 5842, + label = "CS/H/NonDeS;C_rad/CbCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} +2 Cb 0 {1,S} +3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.004, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000796, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8, 'kcal/mol'), + E0 = (9.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 802, - label = "C/H/Cs2S;Cd_rad/NonDeS", + index = 5843, + label = "CS/H/NonDeS;CS_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ 1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +2 S 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0332, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0216, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (0.4, 'kcal/mol'), + E0 = (9.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 803, - label = "C/H/Cs2S;C_rad/H/CdS", + index = 5844, + label = "CS/H/NonDeS;CS_rad/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0548, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0162, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19.4, 'kcal/mol'), + E0 = (8.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 804, - label = "C/H/Cs2S;C_rad/CdCsS", + index = 5845, + label = "CS/H/NonDeS;CS_rad/S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00692, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00677, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19.4, 'kcal/mol'), + E0 = (9.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 805, - label = "C/H/Cs2S;C_rad/H/CtS", + index = 5846, + label = "CS/H/NonDeS;CS_rad/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0326, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00906, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.9, 'kcal/mol'), + E0 = (11.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 806, - label = "C/H/Cs2S;C_rad/CtCsS", + index = 5847, + label = "CS/H/NonDeS;CS_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.133, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0253, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (18.7, 'kcal/mol'), + E0 = (15.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 807, - label = "Cd/H/CS;H_rad", + index = 5848, + label = "CS/H/Cd;H_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (1.24, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.216, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (4.7, 'kcal/mol'), + E0 = (1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 808, - label = "Cd/H/CS;C_methyl", + index = 5849, + label = "CS/H/Cd;C_methyl", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -25847,36 +80043,31 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.036, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00512, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6.8, 'kcal/mol'), + E0 = (3.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 809, - label = "Cd/H/CS;C_rad/H2/Cs", + index = 5850, + label = "CS/H/Cd;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -25886,36 +80077,31 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00733, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000878, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8.2, 'kcal/mol'), + E0 = (4.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 810, - label = "Cd/H/CS;C_rad/H/NonDeC", + index = 5851, + label = "CS/H/Cd;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -25925,36 +80111,31 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0194, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00124, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.1, 'kcal/mol'), + E0 = (5.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 811, - label = "Cd/H/CS;C_rad/Cs3", + index = 5852, + label = "CS/H/Cd;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -25964,231 +80145,208 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0102, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00152, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.1, 'kcal/mol'), + E0 = (5.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 812, - label = "Cd/H/CS;C_rad/H2/Cd", + index = 5853, + label = "CS/H/Cd;C_rad/H2/Cd", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0756, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0139, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19.6, 'kcal/mol'), + E0 = (16.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 813, - label = "Cd/H/CS;C_rad/H/CdCs", + index = 5854, + label = "CS/H/Cd;C_rad/H/CdCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0596, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0105, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (21.4, 'kcal/mol'), + E0 = (17.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 814, - label = "Cd/H/CS;C_rad/CdCs2", + index = 5855, + label = "CS/H/Cd;C_rad/CdCs2", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 C 0 {1,S} {5,D} 3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0163, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00199, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (21.9, 'kcal/mol'), + E0 = (18.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 815, - label = "Cd/H/CS;C_rad/H/CdCd", + index = 5856, + label = "CS/H/Cd;C_rad/H/CdCd", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.24, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0418, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (29.7, 'kcal/mol'), + E0 = (26.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 816, - label = "Cd/H/CS;C_rad/CdCdCs", + index = 5857, + label = "CS/H/Cd;C_rad/CdCdCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0213, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00228, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (30.1, 'kcal/mol'), + E0 = (26.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 817, - label = "Cd/H/CS;C_rad/H2/Ct", + index = 5858, + label = "CS/H/Cd;C_rad/H2/Ct", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26198,36 +80356,31 @@ 4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0344, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00708, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (15.8, 'kcal/mol'), + E0 = (12.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 818, - label = "Cd/H/CS;C_rad/H/CtCs", + index = 5859, + label = "CS/H/Cd;C_rad/H/CtCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26237,36 +80390,31 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0143, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00284, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.4, 'kcal/mol'), + E0 = (13.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 819, - label = "Cd/H/CS;C_rad/CtCs2", + index = 5860, + label = "CS/H/Cd;C_rad/CtCs2", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26276,36 +80424,31 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0101, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0013, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (18.2, 'kcal/mol'), + E0 = (14.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 820, - label = "Cd/H/CS;C_rad/H/CtCt", + index = 5861, + label = "CS/H/Cd;C_rad/H/CtCt", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26315,36 +80458,31 @@ 4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0728, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0127, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (23.9, 'kcal/mol'), + E0 = (20.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 821, - label = "Cd/H/CS;C_rad/CtCtCs", + index = 5862, + label = "CS/H/Cd;C_rad/CtCtCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26354,36 +80492,31 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00358, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000624, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (25, 'kcal/mol'), + E0 = (21.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 822, - label = "Cd/H/CS;C_rad/H2/Cb", + index = 5863, + label = "CS/H/Cd;C_rad/H2/Cb", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26393,36 +80526,31 @@ 4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0738, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0129, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.5, 'kcal/mol'), + E0 = (14, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 823, - label = "Cd/H/CS;C_rad/H/CbCs", + index = 5864, + label = "CS/H/Cd;C_rad/H/CbCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26432,36 +80560,31 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0379, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00661, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (18.3, 'kcal/mol'), + E0 = (14.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 824, - label = "Cd/H/CS;C_rad/CbCs2", + index = 5865, + label = "CS/H/Cd;C_rad/CbCs2", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26471,36 +80594,31 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00181, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000396, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.9, 'kcal/mol'), + E0 = (14.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 825, - label = "Cd/H/CS;Cd_pri_rad", + index = 5866, + label = "CS/H/Cd;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26509,36 +80627,31 @@ 3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0339, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00552, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.2, 'kcal/mol'), + E0 = (-1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 826, - label = "Cd/H/CS;Cd_rad/NonDeC", + index = 5867, + label = "CS/H/Cd;Cd_rad/NonDeC", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26547,74 +80660,65 @@ 3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0335, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0038, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.1, 'kcal/mol'), + E0 = (-0.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 827, - label = "Cd/H/CS;Cd_rad/Cd", + index = 5868, + label = "CS/H/Cd;Cd_rad/Cd", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.016, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00255, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.9, 'kcal/mol'), + E0 = (6.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 828, - label = "Cd/H/CS;Cb_rad", + index = 5869, + label = "CS/H/Cd;Cb_rad", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26623,36 +80727,31 @@ 3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (0.0403, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00702, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.5, 'kcal/mol'), + E0 = (-4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 829, - label = "Cd/H/CS;Cd_rad/Ct", + index = 5870, + label = "CS/H/Cd;Cd_rad/Ct", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ @@ -26661,8662 +80760,7665 @@ 3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00343, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000598, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5871, + label = "CS/H/Cd;C_rad/H2/S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00205, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5872, + label = "CS/H/Cd;C_rad/H/CsS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.007, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5873, + label = "CS/H/Cd;C_rad/Cs2S", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.00495, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5874, + label = "CS/H/Cd;C_rad/H2/CS", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (0.0167, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (7.2, 'kcal/mol'), + E0 = (19.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 830, - label = "Cd/H/CS;C_rad/H2/S", + index = 5875, + label = "CS/H/Cd;C_rad/H/CSCs", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0116, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0317, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (12.1, 'kcal/mol'), + E0 = (22.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 831, - label = "Cd/H/CS;C_rad/H/CsS", + index = 5876, + label = "CS/H/Cd;C_rad/CSCs2", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0207, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0178, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (12.1, 'kcal/mol'), + E0 = (25, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 832, - label = "Cd/H/CS;C_rad/Cs2S", + index = 5877, + label = "CS/H/Cd;Cd_rad/NonDeS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00837, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0132, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (11.9, 'kcal/mol'), + E0 = (0.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 833, - label = "Cd/H/CS;Cd_rad/NonDeS", + index = 5878, + label = "CS/H/Cd;Cd_rad/CS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ 1 *3 C 1 {2,D} {3,S} 2 C 0 {1,D} -3 S 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0694, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0221, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (4.4, 'kcal/mol'), + E0 = (14.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 834, - label = "Cd/H/CS;C_rad/H/CdS", + index = 5879, + label = "CS/H/Cd;C_rad/H/CdS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.115, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0331, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (23.3, 'kcal/mol'), + E0 = (19.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 835, - label = "Cd/H/CS;C_rad/CdCsS", + index = 5880, + label = "CS/H/Cd;C_rad/CdCsS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 C 0 {1,S} {5,D} 3 S 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0145, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00519, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (23.3, 'kcal/mol'), + E0 = (19.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 836, - label = "Cd/H/CS;C_rad/H/CtS", + index = 5881, + label = "CS/H/Cd;C_rad/H/CSS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0681, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.26, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (21.8, 'kcal/mol'), + E0 = (29.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 837, - label = "Cd/H/CS;C_rad/CtCsS", + index = 5882, + label = "CS/H/Cd;C_rad/CSCsS", group1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 S 0 {4,D} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} +2 C 0 {1,S} {5,D} 3 S 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.279, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0843, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (22.6, 'kcal/mol'), + E0 = (30.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 838, - label = "C/H2/CdS;H_rad", + index = 5883, + label = "CS/H/Cd;C_rad/H/CtS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.893, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0168, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (1.3, 'kcal/mol'), + E0 = (17.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 839, - label = "C/H2/CdS;C_methyl", + index = 5884, + label = "CS/H/Cd;C_rad/CtCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0258, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00806, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.4, 'kcal/mol'), + E0 = (18.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 840, - label = "C/H2/CdS;C_rad/H2/Cs", + index = 5885, + label = "CS/H/Cd;C_rad/H/CbS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00526, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00793, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (4.8, 'kcal/mol'), + E0 = (17.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 841, - label = "C/H2/CdS;C_rad/H/NonDeC", + index = 5886, + label = "CS/H/Cd;C_rad/CbCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} +2 Cb 0 {1,S} +3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0139, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00349, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (5.7, 'kcal/mol'), + E0 = (16.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 842, - label = "C/H2/CdS;C_rad/Cs3", + index = 5887, + label = "CS/H/Cd;CS_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (0.019, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 5888, + label = "CS/H/Cd;CS_rad/Cs", + group1 = +""" +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} 3 Cs 0 {1,S} -4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0073, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0148, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (5.7, 'kcal/mol'), + E0 = (10, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 843, - label = "C/H2/CdS;C_rad/H2/Cd", + index = 5889, + label = "CS/H/Cd;CS_rad/S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0543, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0227, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (16.2, 'kcal/mol'), + E0 = (12.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 844, - label = "C/H2/CdS;C_rad/H/CdCs", + index = 5890, + label = "CS/H/Cd;CS_rad/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0428, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00797, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (18, 'kcal/mol'), + E0 = (12.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 845, - label = "C/H2/CdS;C_rad/CdCs2", + index = 5891, + label = "CS/H/Cd;CS_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0117, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0223, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (18.5, 'kcal/mol'), + E0 = (16.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 846, - label = "C/H2/CdS;C_rad/H/CdCd", + index = 5892, + label = "CS/H/Ct;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.172, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.26, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (26.3, 'kcal/mol'), + E0 = (0.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 847, - label = "C/H2/CdS;C_rad/CdCdCs", + index = 5893, + label = "CS/H/Ct;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0153, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00615, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (26.7, 'kcal/mol'), + E0 = (2.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 848, - label = "C/H2/CdS;C_rad/H2/Ct", + index = 5894, + label = "CS/H/Ct;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0247, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00106, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (12.4, 'kcal/mol'), + E0 = (4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 849, - label = "C/H2/CdS;C_rad/H/CtCs", + index = 5895, + label = "CS/H/Ct;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0103, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00149, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14, 'kcal/mol'), + E0 = (4.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 850, - label = "C/H2/CdS;C_rad/CtCs2", + index = 5896, + label = "CS/H/Ct;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} +2 Cs 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00728, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00183, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14.8, 'kcal/mol'), + E0 = (4.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 851, - label = "C/H2/CdS;C_rad/H/CtCt", + index = 5897, + label = "CS/H/Ct;C_rad/H2/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0523, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0167, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20.5, 'kcal/mol'), + E0 = (15.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 852, - label = "C/H2/CdS;C_rad/CtCtCs", + index = 5898, + label = "CS/H/Ct;C_rad/H/CdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00257, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0126, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (21.6, 'kcal/mol'), + E0 = (17.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 853, - label = "C/H2/CdS;C_rad/H2/Cb", + index = 5899, + label = "CS/H/Ct;C_rad/CdCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0529, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00239, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14.1, 'kcal/mol'), + E0 = (17.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 854, - label = "C/H2/CdS;C_rad/H/CbCs", + index = 5900, + label = "CS/H/Ct;C_rad/H/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0272, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0502, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14.9, 'kcal/mol'), + E0 = (25.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 855, - label = "C/H2/CdS;C_rad/CbCs2", + index = 5901, + label = "CS/H/Ct;C_rad/CdCdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0013, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00275, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14.5, 'kcal/mol'), + E0 = (25.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 856, - label = "C/H2/CdS;Cd_pri_rad", + index = 5902, + label = "CS/H/Ct;C_rad/H2/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0243, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00851, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-1.2, 'kcal/mol'), + E0 = (11.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 857, - label = "C/H2/CdS;Cd_rad/NonDeC", + index = 5903, + label = "CS/H/Ct;C_rad/H/CtCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.024, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00341, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.3, 'kcal/mol'), + E0 = (13.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 858, - label = "C/H2/CdS;Cd_rad/Cd", + index = 5904, + label = "CS/H/Ct;C_rad/CtCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0115, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00157, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6.5, 'kcal/mol'), + E0 = (14, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 859, - label = "C/H2/CdS;Cb_rad", + index = 5905, + label = "CS/H/Ct;C_rad/H/CtCt", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0289, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0153, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-3.9, 'kcal/mol'), + E0 = (19.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 860, - label = "C/H2/CdS;Cd_rad/Ct", + index = 5906, + label = "CS/H/Ct;C_rad/CtCtCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} 3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00246, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00075, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.8, 'kcal/mol'), + E0 = (20.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 861, - label = "C/H2/CdS;C_rad/H2/S", + index = 5907, + label = "CS/H/Ct;C_rad/H2/Cb", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00834, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8.7, 'kcal/mol'), + E0 = (13.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 862, - label = "C/H2/CdS;C_rad/H/CsS", + index = 5908, + label = "CS/H/Ct;C_rad/H/CbCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 S 0 {1,S} +3 Cb 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0149, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00794, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8.7, 'kcal/mol'), + E0 = (14.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 863, - label = "C/H2/CdS;C_rad/Cs2S", + index = 5909, + label = "CS/H/Ct;C_rad/CbCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} +2 Cb 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.006, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000475, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (8.5, 'kcal/mol'), + E0 = (13.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 864, - label = "C/H2/CdS;Cd_rad/NonDeS", + index = 5910, + label = "CS/H/Ct;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,D} {3,S} 2 C 0 {1,D} -3 S 0 {1,S} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0498, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00663, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (1, 'kcal/mol'), + E0 = (-2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 865, - label = "C/H2/CdS;C_rad/H/CdS", + index = 5911, + label = "CS/H/Ct;Cd_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0823, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00457, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19.9, 'kcal/mol'), + E0 = (-1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 866, - label = "C/H2/CdS;C_rad/CdCsS", + index = 5912, + label = "CS/H/Ct;Cd_rad/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0104, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00306, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19.9, 'kcal/mol'), + E0 = (5.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 867, - label = "C/H2/CdS;C_rad/H/CtS", + index = 5913, + label = "CS/H/Ct;Cb_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (0.0489, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00844, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (18.4, 'kcal/mol'), + E0 = (-4.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 868, - label = "C/H2/CdS;C_rad/CtCsS", + index = 5914, + label = "CS/H/Ct;Cd_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} -5 S 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.2, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.000719, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19.2, 'kcal/mol'), + E0 = (3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 869, - label = "C/H/CdCsS;H_rad", + index = 5915, + label = "CS/H/Ct;C_rad/H2/S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.481, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00246, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (7.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 870, - label = "C/H/CdCsS;C_methyl", + index = 5916, + label = "CS/H/Ct;C_rad/H/CsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0139, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00841, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.2, 'kcal/mol'), + E0 = (7.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 871, - label = "C/H/CdCsS;C_rad/H2/Cs", + index = 5917, + label = "CS/H/Ct;C_rad/Cs2S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} +2 S 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00283, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00595, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.6, 'kcal/mol'), + E0 = (7.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 872, - label = "C/H/CdCsS;C_rad/H/NonDeC", + index = 5918, + label = "CS/H/Ct;C_rad/H2/CS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.00749, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0201, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (4.4, 'kcal/mol'), + E0 = (18.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 873, - label = "C/H/CdCsS;C_rad/Cs3", + index = 5919, + label = "CS/H/Ct;C_rad/H/CSCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00393, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0382, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (4.4, 'kcal/mol'), + E0 = (21.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 874, - label = "C/H/CdCsS;C_rad/H2/Cd", + index = 5920, + label = "CS/H/Ct;C_rad/CSCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0292, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0214, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14.9, 'kcal/mol'), + E0 = (24.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 875, - label = "C/H/CdCsS;C_rad/H/CdCs", + index = 5921, + label = "CS/H/Ct;Cd_rad/NonDeS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.023, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0158, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (16.7, 'kcal/mol'), + E0 = (0.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 876, - label = "C/H/CdCsS;C_rad/CdCs2", + index = 5922, + label = "CS/H/Ct;Cd_rad/CS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0063, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0265, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (17.2, 'kcal/mol'), + E0 = (13.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 877, - label = "C/H/CdCsS;C_rad/H/CdCd", + index = 5923, + label = "CS/H/Ct;C_rad/H/CdS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0927, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0398, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (25, 'kcal/mol'), + E0 = (19, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 878, - label = "C/H/CdCsS;C_rad/CdCdCs", + index = 5924, + label = "CS/H/Ct;C_rad/CdCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00823, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00624, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (25.4, 'kcal/mol'), + E0 = (19, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 879, - label = "C/H/CdCsS;C_rad/H2/Ct", + index = 5925, + label = "CS/H/Ct;C_rad/H/CSS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.313, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (28.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 880, - label = "C/H/CdCsS;C_rad/H/CtCs", + index = 5926, + label = "CS/H/Ct;C_rad/CSCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00553, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.101, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (12.7, 'kcal/mol'), + E0 = (29.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 881, - label = "C/H/CdCsS;C_rad/CtCs2", + index = 5927, + label = "CS/H/Ct;C_rad/H/CtS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00392, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0202, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.6, 'kcal/mol'), + E0 = (17, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 882, - label = "C/H/CdCsS;C_rad/H/CtCt", + index = 5928, + label = "CS/H/Ct;C_rad/CtCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0282, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00969, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (19.2, 'kcal/mol'), + E0 = (17.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 883, - label = "C/H/CdCsS;C_rad/CtCtCs", + index = 5929, + label = "CS/H/Ct;C_rad/H/CbS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00138, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00953, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (20.3, 'kcal/mol'), + E0 = (16.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 884, - label = "C/H/CdCsS;C_rad/H2/Cb", + index = 5930, + label = "CS/H/Ct;C_rad/CbCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0285, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0042, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (12.8, 'kcal/mol'), + E0 = (15.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 885, - label = "C/H/CdCsS;C_rad/H/CbCs", + index = 5931, + label = "CS/H/Ct;CS_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0147, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0229, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.7, 'kcal/mol'), + E0 = (9.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 886, - label = "C/H/CdCsS;C_rad/CbCs2", + index = 5932, + label = "CS/H/Ct;CS_rad/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} 3 Cs 0 {1,S} -4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.000698, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0178, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (13.3, 'kcal/mol'), + E0 = (9.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 887, - label = "C/H/CdCsS;Cd_pri_rad", + index = 5933, + label = "CS/H/Ct;CS_rad/S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +2 S 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0131, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0272, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-2.4, 'kcal/mol'), + E0 = (11.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 888, - label = "C/H/CdCsS;Cd_rad/NonDeC", + index = 5934, + label = "CS/H/Ct;CS_rad/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.013, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.00958, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-1.6, 'kcal/mol'), + E0 = (12.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 889, - label = "C/H/CdCsS;Cd_rad/Cd", + index = 5935, + label = "CS/H/Ct;CS_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} """, group2 = """ 1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +2 S 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00618, 'cm^3/(mol*s)'), - n = 4.24, + A = (0.0268, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (5.3, 'kcal/mol'), + E0 = (15.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 890, - label = "C/H/CdCsS;Cb_rad", + index = 6000, + label = "S_pri;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0156, 'cm^3/(mol*s)'), - n = 4.24, + A = (13000, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-5.2, 'kcal/mol'), + E0 = (-0.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 891, - label = "C/H/CdCsS;Cd_rad/Ct", + index = 6001, + label = "S_pri;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00133, 'cm^3/(mol*s)'), - n = 4.24, + A = (235, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.5, 'kcal/mol'), + E0 = (0.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 892, - label = "C/H/CdCsS;C_rad/H2/S", + index = 6002, + label = "S_pri;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00449, 'cm^3/(mol*s)'), - n = 4.24, + A = (16.7, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.5, 'kcal/mol'), + E0 = (-0.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 893, - label = "C/H/CdCsS;C_rad/H/CsS", + index = 6003, + label = "S_pri;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 S 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00802, 'cm^3/(mol*s)'), - n = 4.24, + A = (33.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.5, 'kcal/mol'), + E0 = (-1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 894, - label = "C/H/CdCsS;C_rad/Cs2S", + index = 6004, + label = "S_pri;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} +2 Cs 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00323, 'cm^3/(mol*s)'), - n = 4.24, + A = (129, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.3, 'kcal/mol'), + E0 = (-3.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 895, - label = "C/H/CdCsS;Cd_rad/NonDeS", + index = 6005, + label = "S_pri;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,D} {3,S} 2 C 0 {1,D} -3 S 0 {1,S} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0268, 'cm^3/(mol*s)'), - n = 4.24, + A = (310, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.3, 'kcal/mol'), + E0 = (-1.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 896, - label = "C/H/CdCsS;C_rad/H/CdS", + index = 6006, + label = "S_pri;Cd_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0443, 'cm^3/(mol*s)'), - n = 4.24, + A = (129, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (18.6, 'kcal/mol'), + E0 = (-2.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 897, - label = "C/H/CdCsS;C_rad/CdCsS", + index = 6007, + label = "S_pri;Cd_rad/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0056, 'cm^3/(mol*s)'), - n = 4.24, + A = (110, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (18.6, 'kcal/mol'), + E0 = (2.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 898, - label = "C/H/CdCsS;C_rad/H/CtS", + index = 6008, + label = "S_pri;Cd_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} 3 Ct 0 {1,S} -4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0263, 'cm^3/(mol*s)'), - n = 4.24, + A = (19.3, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (17.2, 'kcal/mol'), + E0 = (-0.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 899, - label = "C/H/CdCsS;C_rad/CtCsS", + index = 6009, + label = "S_pri;C_rad/H2/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.108, 'cm^3/(mol*s)'), - n = 4.24, + A = (121, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (17.9, 'kcal/mol'), + E0 = (7.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 900, - label = "C/H2/CtS;H_rad", + index = 6010, + label = "S_pri;C_rad/H/CdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.732, 'cm^3/(mol*s)'), - n = 4.24, + A = (116, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0.9, 'kcal/mol'), + E0 = (7.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 901, - label = "C/H2/CtS;C_methyl", + index = 6011, + label = "S_pri;C_rad/CdCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0212, 'cm^3/(mol*s)'), - n = 4.24, + A = (20.1, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3, 'kcal/mol'), + E0 = (6.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 902, - label = "C/H2/CtS;C_rad/H2/Cs", + index = 6012, + label = "S_pri;C_rad/H/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.00431, 'cm^3/(mol*s)'), - n = 4.24, + A = (159, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.4, 'kcal/mol'), + E0 = (15.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 903, - label = "C/H2/CtS;C_rad/H/NonDeC", + index = 6013, + label = "S_pri;C_rad/CdCdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0114, 'cm^3/(mol*s)'), - n = 4.24, + A = (8.52, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.3, 'kcal/mol'), + E0 = (15.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 904, - label = "C/H2/CtS;C_rad/Cs3", + index = 6014, + label = "S_pri;C_rad/H2/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00598, 'cm^3/(mol*s)'), - n = 4.24, + A = (113, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.3, 'kcal/mol'), + E0 = (5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 905, - label = "C/H2/CtS;C_rad/H2/Cd", + index = 6015, + label = "S_pri;C_rad/H/CtCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0445, 'cm^3/(mol*s)'), - n = 4.24, + A = (39.7, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (15.8, 'kcal/mol'), + E0 = (5.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 906, - label = "C/H2/CtS;C_rad/H/CdCs", + index = 6016, + label = "S_pri;C_rad/CtCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0351, 'cm^3/(mol*s)'), - n = 4.24, + A = (12.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (17.6, 'kcal/mol'), + E0 = (4.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 907, - label = "C/H2/CtS;C_rad/CdCs2", + index = 6017, + label = "S_pri;C_rad/H/CtCt", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00958, 'cm^3/(mol*s)'), - n = 4.24, + A = (39.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (18, 'kcal/mol'), + E0 = (12.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 908, - label = "C/H2/CtS;C_rad/H/CdCd", + index = 6018, + label = "S_pri;C_rad/CtCtCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.141, 'cm^3/(mol*s)'), - n = 4.24, + A = (3.14, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (25.8, 'kcal/mol'), + E0 = (12.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 909, - label = "C/H2/CtS;C_rad/CdCdCs", + index = 6019, + label = "S_pri;Cb_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (0.0125, 'cm^3/(mol*s)'), - n = 4.24, + A = (433, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (26.3, 'kcal/mol'), + E0 = (-3.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 910, - label = "C/H2/CtS;C_rad/H2/Ct", + index = 6020, + label = "S_pri;C_rad/H2/Cb", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 Ct 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0202, 'cm^3/(mol*s)'), - n = 4.24, + A = (83.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (12, 'kcal/mol'), + E0 = (4.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 911, - label = "C/H2/CtS;C_rad/H/CtCs", + index = 6021, + label = "S_pri;C_rad/H/CbCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Ct 0 {1,S} +3 Cb 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00841, 'cm^3/(mol*s)'), - n = 4.24, + A = (12.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (13.6, 'kcal/mol'), + E0 = (4.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 912, - label = "C/H2/CtS;C_rad/CtCs2", + index = 6022, + label = "S_pri;C_rad/CbCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} +2 Cb 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00597, 'cm^3/(mol*s)'), - n = 4.24, + A = (5.39, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (14.4, 'kcal/mol'), + E0 = (3.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 913, - label = "C/H2/CtS;C_rad/H/CtCt", + index = 6023, + label = "S_pri;C_rad/H2/S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0428, 'cm^3/(mol*s)'), - n = 4.24, + A = (29.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (20.1, 'kcal/mol'), + E0 = (1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 914, - label = "C/H2/CtS;C_rad/CtCtCs", + index = 6024, + label = "S_pri;C_rad/H/CsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} +2 H 0 {1,S} +3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00211, 'cm^3/(mol*s)'), - n = 4.24, + A = (63.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (21.2, 'kcal/mol'), + E0 = (-0.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 915, - label = "C/H2/CtS;C_rad/H2/Cb", + index = 6025, + label = "S_pri;C_rad/Cs2S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0434, 'cm^3/(mol*s)'), - n = 4.24, + A = (19.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (13.7, 'kcal/mol'), + E0 = (-1.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 916, - label = "C/H2/CtS;C_rad/H/CbCs", + index = 6026, + label = "S_pri;C_rad/H2/CS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0223, 'cm^3/(mol*s)'), - n = 4.24, + A = (59.4, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (14.5, 'kcal/mol'), + E0 = (11.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 917, - label = "C/H2/CtS;C_rad/CbCs2", + index = 6027, + label = "S_pri;C_rad/H/CSCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00106, 'cm^3/(mol*s)'), - n = 4.24, + A = (47.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (14.1, 'kcal/mol'), + E0 = (13.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 918, - label = "C/H2/CtS;Cd_pri_rad", - group1 = -""" -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} + index = 6028, + label = "S_pri;C_rad/CSCs2", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0199, 'cm^3/(mol*s)'), - n = 4.24, + A = (31.3, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.6, 'kcal/mol'), + E0 = (15.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 919, - label = "C/H2/CtS;Cd_rad/NonDeC", + index = 6029, + label = "S_pri;Cd_rad/NonDeS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0197, 'cm^3/(mol*s)'), - n = 4.24, + A = (181, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.7, 'kcal/mol'), + E0 = (-2.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 920, - label = "C/H2/CtS;Cd_rad/Cd", + index = 6030, + label = "S_pri;Cd_rad/CS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0094, 'cm^3/(mol*s)'), - n = 4.24, + A = (115, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6.1, 'kcal/mol'), + E0 = (8.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 921, - label = "C/H2/CtS;Cb_rad", + index = 6031, + label = "S_pri;C_rad/H/CdS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.0237, 'cm^3/(mol*s)'), - n = 4.24, + A = (60.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-4.3, 'kcal/mol'), + E0 = (9.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 922, - label = "C/H2/CtS;Cd_rad/Ct", + index = 6032, + label = "S_pri;C_rad/CdCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00202, 'cm^3/(mol*s)'), - n = 4.24, + A = (14.3, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.4, 'kcal/mol'), + E0 = (8.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 923, - label = "C/H2/CtS;C_rad/H2/S", + index = 6033, + label = "S_pri;C_rad/H/CSS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00683, 'cm^3/(mol*s)'), - n = 4.24, + A = (130, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (8.3, 'kcal/mol'), + E0 = (19.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 924, - label = "C/H2/CtS;C_rad/H/CsS", + index = 6034, + label = "S_pri;C_rad/CSCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 C 0 {1,S} {5,D} 3 S 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0122, 'cm^3/(mol*s)'), - n = 4.24, + A = (51.3, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (8.3, 'kcal/mol'), + E0 = (20.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 925, - label = "C/H2/CtS;C_rad/Cs2S", + index = 6035, + label = "S_pri;C_rad/H/CtS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00492, 'cm^3/(mol*s)'), - n = 4.24, + A = (91.4, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (8.1, 'kcal/mol'), + E0 = (8.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 926, - label = "C/H2/CtS;Cd_rad/NonDeS", + index = 6036, + label = "S_pri;C_rad/CtCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0408, 'cm^3/(mol*s)'), - n = 4.24, + A = (29.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0.6, 'kcal/mol'), + E0 = (8.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 927, - label = "C/H2/CtS;C_rad/H/CdS", + index = 6037, + label = "S_pri;C_rad/H/CbS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 Cb 0 {1,S} 4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0674, 'cm^3/(mol*s)'), - n = 4.24, + A = (41.1, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (19.5, 'kcal/mol'), + E0 = (7.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 928, - label = "C/H2/CtS;C_rad/CdCsS", + index = 6038, + label = "S_pri;C_rad/CbCsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 Cb 0 {1,S} 3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00851, 'cm^3/(mol*s)'), - n = 4.24, + A = (10.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (19.5, 'kcal/mol'), + E0 = (5.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 929, - label = "C/H2/CtS;C_rad/H/CtS", + index = 6039, + label = "S_pri;CS_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0401, 'cm^3/(mol*s)'), - n = 4.24, + A = (644, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (18, 'kcal/mol'), + E0 = (1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 930, - label = "C/H2/CtS;C_rad/CtCsS", + index = 6040, + label = "S_pri;CS_rad/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} -5 S 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.164, 'cm^3/(mol*s)'), - n = 4.24, + A = (398, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (18.8, 'kcal/mol'), + E0 = (-0.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 931, - label = "C/H/CtCsS;H_rad", + index = 6041, + label = "S_pri;CS_rad/S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.739, 'cm^3/(mol*s)'), - n = 4.24, + A = (240, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.6, 'kcal/mol'), + E0 = (1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 932, - label = "C/H/CtCsS;C_methyl", + index = 6042, + label = "S/H/NonDeC;H_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.0214, 'cm^3/(mol*s)'), - n = 4.24, + A = (17500, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.5, 'kcal/mol'), + E0 = (-0.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 933, - label = "C/H/CtCsS;C_rad/H2/Cs", + index = 6043, + label = "S/H/NonDeC;C_methyl", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00435, 'cm^3/(mol*s)'), - n = 4.24, + A = (316, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (0.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 934, - label = "C/H/CtCsS;C_rad/H/NonDeC", + index = 6044, + label = "S/H/NonDeC;C_rad/H2/Cs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cs 0 {1,S} +3 H 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0115, 'cm^3/(mol*s)'), - n = 4.24, + A = (20.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.8, 'kcal/mol'), + E0 = (-0.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 935, - label = "C/H/CtCsS;C_rad/Cs3", + index = 6045, + label = "S/H/NonDeC;C_rad/H/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} +2 H 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00604, 'cm^3/(mol*s)'), - n = 4.24, + A = (39.1, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.8, 'kcal/mol'), + E0 = (-1.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 936, - label = "C/H/CtCsS;C_rad/H2/Cd", + index = 6046, + label = "S/H/NonDeC;C_rad/Cs3", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0449, 'cm^3/(mol*s)'), - n = 4.24, + A = (138, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (14.3, 'kcal/mol'), + E0 = (-3.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 937, - label = "C/H/CtCsS;C_rad/H/CdCs", + index = 6047, + label = "S/H/NonDeC;Cd_pri_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0354, 'cm^3/(mol*s)'), - n = 4.24, + A = (417, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (16.1, 'kcal/mol'), + E0 = (-2.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 938, - label = "C/H/CtCsS;C_rad/CdCs2", + index = 6048, + label = "S/H/NonDeC;Cd_rad/NonDeC", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} 3 Cs 0 {1,S} -4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00967, 'cm^3/(mol*s)'), - n = 4.24, + A = (161, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (16.6, 'kcal/mol'), + E0 = (-3.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 939, - label = "C/H/CtCsS;C_rad/H/CdCd", + index = 6049, + label = "S/H/NonDeC;Cd_rad/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.142, 'cm^3/(mol*s)'), - n = 4.24, + A = (148, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (24.4, 'kcal/mol'), + E0 = (2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 940, - label = "C/H/CtCsS;C_rad/CdCdCs", + index = 6050, + label = "S/H/NonDeC;Cd_rad/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0126, 'cm^3/(mol*s)'), - n = 4.24, + A = (26, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (24.8, 'kcal/mol'), + E0 = (-0.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 941, - label = "C/H/CtCsS;C_rad/H2/Ct", + index = 6051, + label = "S/H/NonDeC;C_rad/H2/Cd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0204, 'cm^3/(mol*s)'), - n = 4.24, + A = (217, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (10.5, 'kcal/mol'), + E0 = (5.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 942, - label = "C/H/CtCsS;C_rad/H/CtCs", + index = 6052, + label = "S/H/NonDeC;C_rad/H/CdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Ct 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00849, 'cm^3/(mol*s)'), - n = 4.24, + A = (193, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (12.1, 'kcal/mol'), + E0 = (5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 943, - label = "C/H/CtCsS;C_rad/CtCs2", + index = 6053, + label = "S/H/NonDeC;C_rad/CdCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} +2 C 0 {1,S} {5,D} 3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.00602, 'cm^3/(mol*s)'), - n = 4.24, + A = (31, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (12.9, 'kcal/mol'), + E0 = (5.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 944, - label = "C/H/CtCsS;C_rad/H/CtCt", + index = 6054, + label = "S/H/NonDeC;C_rad/H/CdCd", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.0432, 'cm^3/(mol*s)'), - n = 4.24, + A = (381, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (18.6, 'kcal/mol'), + E0 = (12.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 945, - label = "C/H/CtCsS;C_rad/CtCtCs", + index = 6055, + label = "S/H/NonDeC;C_rad/CdCdCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00213, 'cm^3/(mol*s)'), - n = 4.24, + A = (18.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (19.7, 'kcal/mol'), + E0 = (12.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 946, - label = "C/H/CtCsS;C_rad/H2/Cb", + index = 6056, + label = "S/H/NonDeC;C_rad/H2/Ct", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 Cb 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0438, 'cm^3/(mol*s)'), - n = 4.24, + A = (189, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (12.2, 'kcal/mol'), + E0 = (4.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 947, - label = "C/H/CtCsS;C_rad/H/CbCs", + index = 6057, + label = "S/H/NonDeC;C_rad/H/CtCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cb 0 {1,S} +3 Ct 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0225, 'cm^3/(mol*s)'), - n = 4.24, + A = (61.4, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (13, 'kcal/mol'), + E0 = (3.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 948, - label = "C/H/CtCsS;C_rad/CbCs2", + index = 6058, + label = "S/H/NonDeC;C_rad/CtCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} +2 Ct 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00107, 'cm^3/(mol*s)'), - n = 4.24, + A = (18.4, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (12.6, 'kcal/mol'), + E0 = (3.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 949, - label = "C/H/CtCsS;Cd_pri_rad", + index = 6059, + label = "S/H/NonDeC;C_rad/H/CtCt", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0201, 'cm^3/(mol*s)'), - n = 4.24, + A = (82.4, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.1, 'kcal/mol'), + E0 = (9.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 950, - label = "C/H/CtCsS;Cd_rad/NonDeC", + index = 6060, + label = "S/H/NonDeC;C_rad/CtCtCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0199, 'cm^3/(mol*s)'), - n = 4.24, + A = (6.02, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.2, 'kcal/mol'), + E0 = (9.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 951, - label = "C/H/CtCsS;Cd_rad/Cd", + index = 6061, + label = "S/H/NonDeC;Cb_rad", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (0.00949, 'cm^3/(mol*s)'), - n = 4.24, + A = (583, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.6, 'kcal/mol'), + E0 = (-3.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 952, - label = "C/H/CtCsS;Cb_rad", + index = 6062, + label = "S/H/NonDeC;C_rad/H2/Cb", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0239, 'cm^3/(mol*s)'), - n = 4.24, + A = (150, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-5.8, 'kcal/mol'), + E0 = (2.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 953, - label = "C/H/CtCsS;Cd_rad/Ct", + index = 6063, + label = "S/H/NonDeC;C_rad/H/CbCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00204, 'cm^3/(mol*s)'), - n = 4.24, + A = (21.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.9, 'kcal/mol'), + E0 = (2.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 954, - label = "C/H/CtCsS;C_rad/H2/S", + index = 6064, + label = "S/H/NonDeC;C_rad/CbCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00689, 'cm^3/(mol*s)'), - n = 4.24, + A = (8.33, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6.8, 'kcal/mol'), + E0 = (1.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 955, - label = "C/H/CtCsS;C_rad/H/CsS", + index = 6065, + label = "S/H/NonDeC;C_rad/H2/S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0123, 'cm^3/(mol*s)'), - n = 4.24, + A = (42.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6.8, 'kcal/mol'), + E0 = (0.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 956, - label = "C/H/CtCsS;C_rad/Cs2S", + index = 6066, + label = "S/H/NonDeC;C_rad/H/CsS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} +2 H 0 {1,S} +3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.00497, 'cm^3/(mol*s)'), - n = 4.24, + A = (85.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6.6, 'kcal/mol'), + E0 = (-0.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 957, - label = "C/H/CtCsS;Cd_rad/NonDeS", + index = 6067, + label = "S/H/NonDeC;C_rad/Cs2S", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.0412, 'cm^3/(mol*s)'), - n = 4.24, + A = (24.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.9, 'kcal/mol'), + E0 = (-1.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 958, - label = "C/H/CtCsS;C_rad/H/CdS", + index = 6068, + label = "S/H/NonDeC;C_rad/H2/CS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = ArrheniusEP( - A = (0.068, 'cm^3/(mol*s)'), - n = 4.24, + A = (232, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (18, 'kcal/mol'), + E0 = (9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 959, - label = "C/H/CtCsS;C_rad/CdCsS", + index = 6069, + label = "S/H/NonDeC;C_rad/H/CSCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (0.00859, 'cm^3/(mol*s)'), - n = 4.24, + A = (172, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (18, 'kcal/mol'), + E0 = (10.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 960, - label = "C/H/CtCsS;C_rad/CtCsS", + index = 6070, + label = "S/H/NonDeC;C_rad/CSCs2", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (0.0404, 'cm^3/(mol*s)'), - n = 4.24, + A = (105, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (16.5, 'kcal/mol'), + E0 = (12.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 961, - label = "C/H/CtCsS;C_rad/CtCsS", + index = 6071, + label = "S/H/NonDeC;Cd_rad/NonDeS", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.165, 'cm^3/(mol*s)'), - n = 4.24, + A = (263, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (17.3, 'kcal/mol'), + E0 = (-2.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 962, - label = "S_pri;H_rad", + index = 6072, + label = "S/H/NonDeC;Cd_rad/CS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (11600, 'cm^3/(mol*s)'), - n = 2.98, + A = (155, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.2, 'kcal/mol'), + E0 = (8.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 963, - label = "S_pri;C_methyl", + index = 6073, + label = "S/H/NonDeC;C_rad/H/CdS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (208, 'cm^3/(mol*s)'), - n = 2.98, + A = (118, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0.7, 'kcal/mol'), + E0 = (7.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 964, - label = "S_pri;C_rad/H2/Cs", + index = 6074, + label = "S/H/NonDeC;C_rad/CdCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (32.2, 'cm^3/(mol*s)'), - n = 2.98, + A = (25.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.2, 'kcal/mol'), + E0 = (6.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 965, - label = "S_pri;C_rad/H/NonDeC", + index = 6075, + label = "S/H/NonDeC;C_rad/H/CSS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (39.2, 'cm^3/(mol*s)'), - n = 2.98, + A = (549, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.2, 'kcal/mol'), + E0 = (16.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 966, - label = "S_pri;C_rad/Cs3", + index = 6076, + label = "S/H/NonDeC;C_rad/CSCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (87.4, 'cm^3/(mol*s)'), - n = 2.98, + A = (200, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.8, 'kcal/mol'), + E0 = (17.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 967, - label = "S_pri;Cd_pri_rad", + index = 6077, + label = "S/H/NonDeC;C_rad/H/CtS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (550, 'cm^3/(mol*s)'), - n = 2.98, + A = (164, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.7, 'kcal/mol'), + E0 = (6.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 968, - label = "S_pri;Cd_rad/NonDeC", + index = 6078, + label = "S/H/NonDeC;C_rad/CtCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (291, 'cm^3/(mol*s)'), - n = 2.98, + A = (49.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.7, 'kcal/mol'), + E0 = (6.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 969, - label = "S_pri;Cd_rad/Cd", + index = 6079, + label = "S/H/NonDeC;C_rad/H/CbS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (195, 'cm^3/(mol*s)'), - n = 2.98, + A = (79.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.4, 'kcal/mol'), + E0 = (5.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 970, - label = "S_pri;Cd_rad/Ct", + index = 6080, + label = "S/H/NonDeC;C_rad/CbCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (30.8, 'cm^3/(mol*s)'), - n = 2.98, + A = (19.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.2, 'kcal/mol'), + E0 = (3.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 971, - label = "S_pri;C_rad/H2/Cd", + index = 6081, + label = "S/H/NonDeC;CS_pri_rad", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (143, 'cm^3/(mol*s)'), - n = 2.98, + A = (866, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6, 'kcal/mol'), + E0 = (0.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 972, - label = "S_pri;C_rad/H/CdCs", + index = 6082, + label = "S/H/NonDeC;CS_rad/Cs", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (114, 'cm^3/(mol*s)'), - n = 2.98, + A = (497, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6.1, 'kcal/mol'), + E0 = (-0.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 973, - label = "S_pri;C_rad/CdCs2", + index = 6083, + label = "S/H/NonDeC;CS_rad/S", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (21, 'cm^3/(mol*s)'), - n = 2.98, + A = (348, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.5, 'kcal/mol'), + E0 = (0.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 974, - label = "S_pri;C_rad/H/CdCd", + index = 6084, + label = "S/H/Cd;H_rad", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (235, 'cm^3/(mol*s)'), - n = 2.98, + A = (24000, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (13, 'kcal/mol'), + E0 = (-1.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 975, - label = "S_pri;C_rad/CdCdCs", + index = 6085, + label = "S/H/Cd;C_methyl", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (12.5, 'cm^3/(mol*s)'), - n = 2.98, + A = (433, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (13.1, 'kcal/mol'), + E0 = (-0.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 976, - label = "S_pri;C_rad/H2/Ct", + index = 6086, + label = "S/H/Cd;C_rad/H2/Cs", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (124, 'cm^3/(mol*s)'), - n = 2.98, + A = (28.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.5, 'kcal/mol'), + E0 = (-1.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 977, - label = "S_pri;C_rad/H/CtCs", + index = 6087, + label = "S/H/Cd;C_rad/H/NonDeC", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (39.3, 'cm^3/(mol*s)'), - n = 2.98, + A = (54.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.1, 'kcal/mol'), + E0 = (-2.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 978, - label = "S_pri;C_rad/CtCs2", + index = 6088, + label = "S/H/Cd;C_rad/Cs3", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} +2 Cs 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (13.7, 'cm^3/(mol*s)'), - n = 2.98, + A = (197, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.5, 'kcal/mol'), + E0 = (-4.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 979, - label = "S_pri;C_rad/H/CtCt", + index = 6089, + label = "S/H/Cd;Cd_pri_rad", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (98.6, 'cm^3/(mol*s)'), - n = 2.98, + A = (571, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (9.7, 'kcal/mol'), + E0 = (-2.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 980, - label = "S_pri;C_rad/CtCtCs", + index = 6090, + label = "S/H/Cd;Cd_rad/NonDeC", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (2.75, 'cm^3/(mol*s)'), - n = 2.98, + A = (224, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (9.9, 'kcal/mol'), + E0 = (-4.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 981, - label = "S_pri;Cb_rad", + index = 6091, + label = "S/H/Cd;Cd_rad/Cd", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (383, 'cm^3/(mol*s)'), - n = 2.98, + A = (203, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.2, 'kcal/mol'), + E0 = (1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 982, - label = "S_pri;C_rad/H2/Cb", + index = 6092, + label = "S/H/Cd;Cd_rad/Ct", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (89.1, 'cm^3/(mol*s)'), - n = 2.98, + A = (35.7, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.2, 'kcal/mol'), + E0 = (-1.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 983, - label = "S_pri;C_rad/H/CbCs", + index = 6093, + label = "S/H/Cd;C_rad/H2/Cd", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (33.5, 'cm^3/(mol*s)'), - n = 2.98, + A = (170, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.8, 'kcal/mol'), + E0 = (4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 984, - label = "S_pri;C_rad/CbCs2", + index = 6094, + label = "S/H/Cd;C_rad/H/CdCs", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (2.33, 'cm^3/(mol*s)'), - n = 2.98, + A = (152, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.9, 'kcal/mol'), + E0 = (3.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 985, - label = "S_pri;C_rad/H2/S", + index = 6095, + label = "S/H/Cd;C_rad/CdCs2", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (28.3, 'cm^3/(mol*s)'), - n = 2.98, + A = (24.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1, 'kcal/mol'), + E0 = (2.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 986, - label = "S_pri;C_rad/H/CsS", + index = 6096, + label = "S/H/Cd;C_rad/H/CdCd", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (66.7, 'cm^3/(mol*s)'), - n = 2.98, + A = (170, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.3, 'kcal/mol'), + E0 = (10, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 987, - label = "S_pri;C_rad/Cs2S", + index = 6097, + label = "S/H/Cd;C_rad/CdCdCs", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (16.3, 'cm^3/(mol*s)'), - n = 2.98, + A = (8.52, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.4, 'kcal/mol'), + E0 = (9.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 988, - label = "S_pri;Cd_rad/NonDeS", + index = 6098, + label = "S/H/Cd;C_rad/H2/Ct", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (7760, 'cm^3/(mol*s)'), - n = 2.98, + A = (227, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.3, 'kcal/mol'), + E0 = (3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 989, - label = "S_pri;C_rad/H/CdS", + index = 6099, + label = "S/H/Cd;C_rad/H/CtCs", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (124, 'cm^3/(mol*s)'), - n = 2.98, + A = (74.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (8, 'kcal/mol'), + E0 = (2.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 990, - label = "S_pri;C_rad/CdCsS", + index = 6100, + label = "S/H/Cd;C_rad/CtCs2", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( A = (22.6, 'cm^3/(mol*s)'), - n = 2.98, + n = 3.06, alpha = 0, - E0 = (7.5, 'kcal/mol'), + E0 = (1.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 991, - label = "S_pri;C_rad/H/CtS", + index = 6101, + label = "S/H/Cd;C_rad/H/CtCt", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 Ct 0 {1,S} -4 S 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (80.9, 'cm^3/(mol*s)'), - n = 2.98, + A = (86.7, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.2, 'kcal/mol'), + E0 = (7.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 992, - label = "S_pri;C_rad/CtCsS", + index = 6102, + label = "S/H/Cd;C_rad/CtCtCs", group1 = """ 1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 Ct 0 {1,S} -3 S 0 {1,S} +3 Ct 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (381, 'cm^3/(mol*s)'), - n = 2.98, + A = (6.41, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.3, 'kcal/mol'), + E0 = (7.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 993, - label = "S/H/NonDeC;H_rad", + index = 6103, + label = "S/H/Cd;Cb_rad", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 H 1 +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (32200, 'cm^3/(mol*s)'), - n = 2.98, + A = (799, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.5, 'kcal/mol'), + E0 = (-4.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 994, - label = "S/H/NonDeC;C_methyl", + index = 6104, + label = "S/H/Cd;C_rad/H2/Cb", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (579, 'cm^3/(mol*s)'), - n = 2.98, + A = (118, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0.4, 'kcal/mol'), + E0 = (1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 995, - label = "S/H/NonDeC;C_rad/H2/Cs", + index = 6105, + label = "S/H/Cd;C_rad/H/CbCs", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} +3 Cb 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (89.9, 'cm^3/(mol*s)'), - n = 2.98, + A = (17, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.6, 'kcal/mol'), + E0 = (0.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 996, - label = "S/H/NonDeC;C_rad/H/NonDeC", + index = 6106, + label = "S/H/Cd;C_rad/CbCs2", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 Cb 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (109, 'cm^3/(mol*s)'), - n = 2.98, + A = (6.66, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.5, 'kcal/mol'), + E0 = (-0.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 997, - label = "S/H/NonDeC;C_rad/Cs3", + index = 6107, + label = "S/H/Cd;C_rad/H2/S", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (244, 'cm^3/(mol*s)'), - n = 2.98, + A = (64.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.1, 'kcal/mol'), + E0 = (-0.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 998, - label = "S/H/NonDeC;Cd_pri_rad", + index = 6108, + label = "S/H/Cd;C_rad/H/CsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1530, 'cm^3/(mol*s)'), - n = 2.98, + A = (131, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, E0 = (-2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 999, - label = "S/H/NonDeC;Cd_rad/NonDeC", + index = 6109, + label = "S/H/Cd;C_rad/Cs2S", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} +1 *3 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} 3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (810, 'cm^3/(mol*s)'), - n = 2.98, + A = (38.3, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3, 'kcal/mol'), + E0 = (-3.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1000, - label = "S/H/NonDeC;Cd_rad/Cd", + index = 6110, + label = "S/H/Cd;C_rad/H2/CS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = ArrheniusEP( - A = (545, 'cm^3/(mol*s)'), - n = 2.98, + A = (109, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.1, 'kcal/mol'), + E0 = (6.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1001, - label = "C/H3/O;H_rad", + index = 6111, + label = "S/H/Cd;C_rad/H/CSCs", group1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +1 *1 S 0 {2,S} {3,S} 2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (451, 'cm^3/(mol*s)'), - n = 3.2, + A = (82, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.49, 'kcal/mol'), + E0 = (7.7, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -CH3OH + H --> CH2OH + H2 (Rxn. R2 in paper) - -divided original rate expression by 3 to get rate expression per H atom. - -Created by Greg Magoon; maximum error of fitted expression from tabular data for kr2 is 20% (cf. p. 3758); rank of 2 assigned based on rank for other values reported in the paper in the rateLibrary (also 2) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1001, - label = "S/H/NonDeC;Cd_rad/Ct", + index = 6112, + label = "S/H/Cd;C_rad/CSCs2", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (86, 'cm^3/(mol*s)'), - n = 2.98, + A = (50.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.5, 'kcal/mol'), + E0 = (9.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1002, - label = "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta;InChI=1/C3H7/c1-3-2/h3H,1-2H3", + index = 6113, + label = "S/H/Cd;Cd_rad/NonDeS", group1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 *2 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 *3 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (2.35e-06, 'cm^3/(mol*s)'), - n = 4.84, + A = (398, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.27, 'kcal/mol'), + E0 = (-3.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) -Tsang [Tsang1990]_ recommends k(T) = 1.51e-03 * (T/K)^4.2 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction iso-C4H10 + iso-C3H7 = C3H8 + tert-C4H9. The new rate coefficient expression is -in good agreement with this expression (within a factor of 3.5 over the valid temperature range). """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1002, - label = "S/H/NonDeC;C_rad/H2/Cd", + index = 6114, + label = "S/H/Cd;Cd_rad/CS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (400, 'cm^3/(mol*s)'), - n = 2.98, + A = (212, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.7, 'kcal/mol'), + E0 = (7.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1003, - label = "S/H/NonDeC;C_rad/H/CdCs", + index = 6115, + label = "S/H/Cd;C_rad/H/CdS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (317, 'cm^3/(mol*s)'), - n = 2.98, + A = (102, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.8, 'kcal/mol'), + E0 = (5.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1004, - label = "S/H/NonDeC;C_rad/CdCs2", + index = 6116, + label = "S/H/Cd;C_rad/CdCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (58.6, 'cm^3/(mol*s)'), - n = 2.98, + A = (22.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.2, 'kcal/mol'), + E0 = (4.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1005, - label = "S/H/NonDeC;C_rad/H/CdCd", + index = 6117, + label = "S/H/Cd;C_rad/H/CSS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (655, 'cm^3/(mol*s)'), - n = 2.98, + A = (285, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (12.7, 'kcal/mol'), + E0 = (13.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1006, - label = "S/H/NonDeC;C_rad/CdCdCs", + index = 6118, + label = "S/H/Cd;C_rad/CSCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (34.8, 'cm^3/(mol*s)'), - n = 2.98, + A = (105, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (12.8, 'kcal/mol'), + E0 = (14.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1007, - label = "S/H/NonDeC;C_rad/H2/Ct", + index = 6119, + label = "S/H/Cd;C_rad/H/CtS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (346, 'cm^3/(mol*s)'), - n = 2.98, + A = (218, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.2, 'kcal/mol'), + E0 = (5.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1008, - label = "S/H/NonDeC;C_rad/H/CtCs", + index = 6120, + label = "S/H/Cd;C_rad/CtCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} +2 Ct 0 {1,S} +3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (110, 'cm^3/(mol*s)'), - n = 2.98, + A = (66.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.8, 'kcal/mol'), + E0 = (4.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1009, - label = "S/H/NonDeC;C_rad/CtCs2", + index = 6121, + label = "S/H/Cd;C_rad/H/CbS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (38.1, 'cm^3/(mol*s)'), - n = 2.98, + A = (68.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.2, 'kcal/mol'), + E0 = (3.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1010, - label = "S/H/NonDeC;C_rad/H/CtCt", + index = 6122, + label = "S/H/Cd;C_rad/CbCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (275, 'cm^3/(mol*s)'), - n = 2.98, + A = (17.1, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (9.4, 'kcal/mol'), + E0 = (1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1011, - label = "S/H/NonDeC;C_rad/CtCtCs", + index = 6123, + label = "S/H/Cd;CS_pri_rad", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (7.66, 'cm^3/(mol*s)'), - n = 2.98, + A = (1190, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (9.6, 'kcal/mol'), + E0 = (0.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1012, - label = "S/H/NonDeC;Cb_rad", + index = 6124, + label = "S/H/Cd;CS_rad/Cs", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1070, 'cm^3/(mol*s)'), - n = 2.98, + A = (689, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.5, 'kcal/mol'), + E0 = (-1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1013, - label = "S/H/NonDeC;C_rad/H2/Cb", + index = 6125, + label = "S/H/Cd;CS_rad/S", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (249, 'cm^3/(mol*s)'), - n = 2.98, + A = (527, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (-0.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1014, - label = "S/H/NonDeC;C_rad/H/CbCs", + index = 6126, + label = "S/H/CS;H_rad", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (93.5, 'cm^3/(mol*s)'), - n = 2.98, + A = (10800, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.5, 'kcal/mol'), + E0 = (-2.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1015, - label = "S/H/NonDeC;C_rad/CbCs2", + index = 6127, + label = "S/H/CS;C_methyl", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (6.51, 'cm^3/(mol*s)'), - n = 2.98, + A = (195, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.6, 'kcal/mol'), + E0 = (-1.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1016, - label = "S/H/NonDeC;C_rad/H2/S", + index = 6128, + label = "S/H/CS;C_rad/H2/Cs", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (79, 'cm^3/(mol*s)'), - n = 2.98, + A = (8.64, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0.7, 'kcal/mol'), + E0 = (-2.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1017, - label = "S/H/NonDeC;C_rad/H/CsS", + index = 6129, + label = "S/H/CS;C_rad/H/NonDeC", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 S 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (186, 'cm^3/(mol*s)'), - n = 2.98, + A = (10.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.6, 'kcal/mol'), + E0 = (-4.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1018, - label = "S/H/NonDeC;C_rad/Cs2S", + index = 6130, + label = "S/H/CS;C_rad/Cs3", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} +2 Cs 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (45.6, 'cm^3/(mol*s)'), - n = 2.98, + A = (25.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.7, 'kcal/mol'), + E0 = (-6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1019, - label = "S/H/NonDeC;Cd_rad/NonDeS", + index = 6131, + label = "S/H/CS;Cd_pri_rad", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (258, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (-4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6132, + label = "S/H/CS;Cd_rad/NonDeC", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (21600, 'cm^3/(mol*s)'), - n = 2.98, + A = (67, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.6, 'kcal/mol'), + E0 = (-5.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1020, - label = "S/H/NonDeC;C_rad/H/CdS", + index = 6133, + label = "S/H/CS;Cd_rad/Cd", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (344, 'cm^3/(mol*s)'), - n = 2.98, + A = (91.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.7, 'kcal/mol'), + E0 = (0.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1021, - label = "S/H/NonDeC;C_rad/CdCsS", + index = 6134, + label = "S/H/CS;Cd_rad/Ct", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (63, 'cm^3/(mol*s)'), - n = 2.98, + A = (16.1, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.2, 'kcal/mol'), + E0 = (-2.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1022, - label = "S/H/NonDeC;C_rad/H/CtS", + index = 6135, + label = "S/H/CS;C_rad/H2/Cd", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (226, 'cm^3/(mol*s)'), - n = 2.98, + A = (9.36, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6.9, 'kcal/mol'), + E0 = (3.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1023, - label = "S/H/NonDeC;C_rad/CtCsS", + index = 6136, + label = "S/H/CS;C_rad/H/CdCs", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (1060, 'cm^3/(mol*s)'), - n = 2.98, + A = (5.57, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7, 'kcal/mol'), + E0 = (3.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1024, - label = "S/H/Cd;H_rad", + index = 6137, + label = "S/H/CS;C_rad/CdCs2", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (44200, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.602, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.2, 'kcal/mol'), + E0 = (2.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1025, - label = "S/H/Cd;C_methyl", + index = 6138, + label = "S/H/CS;C_rad/H/CdCd", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (795, 'cm^3/(mol*s)'), - n = 2.98, + A = (1.14, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.2, 'kcal/mol'), + E0 = (10.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1026, - label = "S/H/Cd;C_rad/H2/Cs", + index = 6139, + label = "S/H/CS;C_rad/CdCdCs", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (123, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.0381, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.2, 'kcal/mol'), + E0 = (10.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1027, - label = "S/H/Cd;C_rad/H/NonDeC", + index = 6140, + label = "S/H/CS;C_rad/H2/Ct", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (150, 'cm^3/(mol*s)'), - n = 2.98, + A = (10.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.1, 'kcal/mol'), + E0 = (2.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1028, - label = "S/H/Cd;C_rad/Cs3", + index = 6141, + label = "S/H/CS;C_rad/H/CtCs", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} +2 H 0 {1,S} +3 Ct 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (334, 'cm^3/(mol*s)'), - n = 2.98, + A = (2.36, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.8, 'kcal/mol'), + E0 = (2.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1029, - label = "S/H/Cd;Cd_pri_rad", + index = 6142, + label = "S/H/CS;C_rad/CtCs2", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (2100, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.475, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.6, 'kcal/mol'), + E0 = (1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1030, - label = "S/H/Cd;Cd_rad/NonDeC", + index = 6143, + label = "S/H/CS;C_rad/H/CtCt", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (1110, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.436, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.7, 'kcal/mol'), + E0 = (8.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1031, - label = "S/H/Cd;Cd_rad/Cd", + index = 6144, + label = "S/H/CS;C_rad/CtCtCs", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (747, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.0214, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.5, 'kcal/mol'), + E0 = (8.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1032, - label = "S/H/Cd;Cd_rad/Ct", + index = 6145, + label = "S/H/CS;Cb_rad", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Ct 0 {1,S} +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (118, 'cm^3/(mol*s)'), - n = 2.98, + A = (360, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.2, 'kcal/mol'), + E0 = (-5.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1033, - label = "S/H/Cd;C_rad/H2/Cd", + index = 6146, + label = "S/H/CS;C_rad/H2/Cb", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} +4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (549, 'cm^3/(mol*s)'), - n = 2.98, + A = (6.48, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.1, 'kcal/mol'), + E0 = (1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1034, - label = "S/H/Cd;C_rad/H/CdCs", + index = 6147, + label = "S/H/CS;C_rad/H/CbCs", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 Cb 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (435, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.621, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.2, 'kcal/mol'), + E0 = (0.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1035, - label = "S/H/Cd;C_rad/CdCs2", + index = 6148, + label = "S/H/CS;C_rad/CbCs2", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 Cb 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (80.4, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.162, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.6, 'kcal/mol'), + E0 = (-0.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1036, - label = "S/H/Cd;C_rad/H/CdCd", + index = 6149, + label = "S/H/CS;C_rad/H2/S", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (898, 'cm^3/(mol*s)'), - n = 2.98, + A = (4.42, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (12.1, 'kcal/mol'), + E0 = (-2.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1037, - label = "S/H/Cd;C_rad/CdCdCs", + index = 6150, + label = "S/H/CS;C_rad/H/CsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +2 H 0 {1,S} +3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (47.7, 'cm^3/(mol*s)'), - n = 2.98, + A = (5.91, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (12.1, 'kcal/mol'), + E0 = (-3.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1038, - label = "S/H/Cd;C_rad/H2/Ct", + index = 6151, + label = "S/H/CS;C_rad/Cs2S", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (475, 'cm^3/(mol*s)'), - n = 2.98, + A = (1.15, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.5, 'kcal/mol'), + E0 = (-5.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1039, - label = "S/H/Cd;C_rad/H/CtCs", + index = 6152, + label = "S/H/CS;C_rad/H2/CS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = ArrheniusEP( - A = (150, 'cm^3/(mol*s)'), - n = 2.98, + A = (5.38, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.2, 'kcal/mol'), + E0 = (8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1040, - label = "S/H/Cd;C_rad/CtCs2", + index = 6153, + label = "S/H/CS;C_rad/H/CSCs", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (52.2, 'cm^3/(mol*s)'), - n = 2.98, + A = (2.69, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.6, 'kcal/mol'), + E0 = (9.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1041, - label = "S/H/Cd;C_rad/H/CtCt", + index = 6154, + label = "S/H/CS;C_rad/CSCs2", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (377, 'cm^3/(mol*s)'), - n = 2.98, + A = (1.1, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (8.8, 'kcal/mol'), + E0 = (10.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1042, - label = "S/H/Cd;C_rad/CtCtCs", + index = 6155, + label = "S/H/CS;Cd_rad/NonDeS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (10.5, 'cm^3/(mol*s)'), - n = 2.98, + A = (27.1, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (8.9, 'kcal/mol'), + E0 = (-5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1043, - label = "S/H/Cd;Cb_rad", + index = 6156, + label = "S/H/CS;Cd_rad/CS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (1460, 'cm^3/(mol*s)'), - n = 2.98, + A = (95.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-4.1, 'kcal/mol'), + E0 = (6.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1044, - label = "S/H/Cd;C_rad/H2/Cb", + index = 6157, + label = "S/H/CS;C_rad/H/CdS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (341, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.845, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.3, 'kcal/mol'), + E0 = (4.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1045, - label = "S/H/Cd;C_rad/H/CbCs", + index = 6158, + label = "S/H/CS;C_rad/CdCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cb 0 {1,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (128, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.124, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.9, 'kcal/mol'), + E0 = (3.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1046, - label = "S/H/Cd;C_rad/CbCs2", + index = 6159, + label = "S/H/CS;C_rad/H/CSS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (8.93, 'cm^3/(mol*s)'), - n = 2.98, + A = (2.12, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1, 'kcal/mol'), + E0 = (14.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1047, - label = "S/H/Cd;C_rad/H2/S", + index = 6160, + label = "S/H/CS;C_rad/CSCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (108, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.52, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (15.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1048, - label = "S/H/Cd;C_rad/H/CsS", + index = 6161, + label = "S/H/CS;C_rad/H/CtS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (255, 'cm^3/(mol*s)'), - n = 2.98, + A = (1.57, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.2, 'kcal/mol'), + E0 = (4.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1049, - label = "S/H/Cd;C_rad/Cs2S", + index = 6162, + label = "S/H/CS;C_rad/CtCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} -3 Cs 0 {1,S} +2 Ct 0 {1,S} +3 S 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (62.5, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.319, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.3, 'kcal/mol'), + E0 = (3.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1050, - label = "S/H/Cd;Cd_rad/NonDeS", + index = 6163, + label = "S/H/CS;C_rad/H/CbS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (29700, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.571, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.2, 'kcal/mol'), + E0 = (2.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1051, - label = "S/H/Cd;C_rad/H/CdS", + index = 6164, + label = "S/H/CS;C_rad/CbCsS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (472, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.0945, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.1, 'kcal/mol'), + E0 = (0.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1052, - label = "S/H/Cd;C_rad/CdCsS", + index = 6165, + label = "S/H/CS;CS_pri_rad", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (86.4, 'cm^3/(mol*s)'), - n = 2.98, + A = (535, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6.5, 'kcal/mol'), + E0 = (-1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1053, - label = "S/H/Cd;C_rad/H/CtS", + index = 6166, + label = "S/H/CS;CS_rad/Cs", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (309, 'cm^3/(mol*s)'), - n = 2.98, + A = (206, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6.3, 'kcal/mol'), + E0 = (-2.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1054, - label = "S/H/Cd;C_rad/CtCsS", + index = 6167, + label = "S/H/CS;CS_rad/S", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (1460, 'cm^3/(mol*s)'), - n = 2.98, + A = (35.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6.3, 'kcal/mol'), + E0 = (-2.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1055, + index = 6168, label = "S/H/Ct;H_rad", group1 = """ @@ -35329,28 +88431,23 @@ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (44800, 'cm^3/(mol*s)'), - n = 2.98, + A = (24300, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, E0 = (-2.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1056, + index = 6169, label = "S/H/Ct;C_methyl", group1 = """ @@ -35366,28 +88463,23 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (806, 'cm^3/(mol*s)'), - n = 2.98, + A = (438, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.7, 'kcal/mol'), + E0 = (-1.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1057, + index = 6170, label = "S/H/Ct;C_rad/H2/Cs", group1 = """ @@ -35403,28 +88495,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (125, 'cm^3/(mol*s)'), - n = 2.98, + A = (21, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.7, 'kcal/mol'), + E0 = (-3.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1058, + index = 6171, label = "S/H/Ct;C_rad/H/NonDeC", group1 = """ @@ -35440,28 +88527,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (152, 'cm^3/(mol*s)'), - n = 2.98, + A = (28.7, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.6, 'kcal/mol'), + E0 = (-5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1059, + index = 6172, label = "S/H/Ct;C_rad/Cs3", group1 = """ @@ -35477,28 +88559,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (339, 'cm^3/(mol*s)'), - n = 2.98, + A = (74, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-5.2, 'kcal/mol'), + E0 = (-7.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1060, + index = 6173, label = "S/H/Ct;Cd_pri_rad", group1 = """ @@ -35513,28 +88590,23 @@ 3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (2130, 'cm^3/(mol*s)'), - n = 2.98, + A = (577, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-4.1, 'kcal/mol'), + E0 = (-4.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1061, + index = 6174, label = "S/H/Ct;Cd_rad/NonDeC", group1 = """ @@ -35549,28 +88621,23 @@ 3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1130, 'cm^3/(mol*s)'), - n = 2.98, + A = (163, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-5.1, 'kcal/mol'), + E0 = (-5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1062, + index = 6175, label = "S/H/Ct;Cd_rad/Cd", group1 = """ @@ -35580,33 +88647,29 @@ """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (758, 'cm^3/(mol*s)'), - n = 2.98, + A = (205, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (-0.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1063, + index = 6176, label = "S/H/Ct;Cd_rad/Ct", group1 = """ @@ -35621,28 +88684,23 @@ 3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (120, 'cm^3/(mol*s)'), - n = 2.98, + A = (36.1, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, E0 = (-2.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1064, + index = 6177, label = "S/H/Ct;C_rad/H2/Cd", group1 = """ @@ -35652,34 +88710,30 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (557, 'cm^3/(mol*s)'), - n = 2.98, + A = (153, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.6, 'kcal/mol'), + E0 = (1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1065, + index = 6178, label = "S/H/Ct;C_rad/H/CdCs", group1 = """ @@ -35691,32 +88745,28 @@ """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (441, 'cm^3/(mol*s)'), - n = 2.98, + A = (98.3, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.7, 'kcal/mol'), + E0 = (0.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1066, + index = 6179, label = "S/H/Ct;C_rad/CdCs2", group1 = """ @@ -35727,33 +88777,29 @@ group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 C 0 {1,S} {5,D} 3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (81.5, 'cm^3/(mol*s)'), - n = 2.98, + A = (11.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.1, 'kcal/mol'), + E0 = (-0.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1067, + index = 6180, label = "S/H/Ct;C_rad/H/CdCd", group1 = """ @@ -35763,34 +88809,31 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (911, 'cm^3/(mol*s)'), - n = 2.98, + A = (135, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (10.6, 'kcal/mol'), + E0 = (6.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1068, + index = 6181, label = "S/H/Ct;C_rad/CdCdCs", group1 = """ @@ -35801,33 +88844,30 @@ group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (48.4, 'cm^3/(mol*s)'), - n = 2.98, + A = (4.89, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (10.6, 'kcal/mol'), + E0 = (5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1069, + index = 6182, label = "S/H/Ct;C_rad/H2/Ct", group1 = """ @@ -35843,28 +88883,23 @@ 4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (482, 'cm^3/(mol*s)'), - n = 2.98, + A = (82.4, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2, 'kcal/mol'), + E0 = (1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1070, + index = 6183, label = "S/H/Ct;C_rad/H/CtCs", group1 = """ @@ -35880,28 +88915,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (153, 'cm^3/(mol*s)'), - n = 2.98, + A = (19.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.7, 'kcal/mol'), + E0 = (0.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1071, + index = 6184, label = "S/H/Ct;C_rad/CtCs2", group1 = """ @@ -35917,28 +88947,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (53, 'cm^3/(mol*s)'), - n = 2.98, + A = (4.26, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.1, 'kcal/mol'), + E0 = (-1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1072, + index = 6185, label = "S/H/Ct;C_rad/H/CtCt", group1 = """ @@ -35954,28 +88979,23 @@ 4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (382, 'cm^3/(mol*s)'), - n = 2.98, + A = (11.3, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.3, 'kcal/mol'), + E0 = (5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1073, + index = 6186, label = "S/H/Ct;C_rad/CtCtCs", group1 = """ @@ -35991,28 +89011,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (10.7, 'cm^3/(mol*s)'), - n = 2.98, + A = (0.603, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.5, 'kcal/mol'), + E0 = (5.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1074, + index = 6187, label = "S/H/Ct;Cb_rad", group1 = """ @@ -36027,28 +89042,23 @@ 3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (1490, 'cm^3/(mol*s)'), - n = 2.98, + A = (807, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-5.6, 'kcal/mol'), + E0 = (-5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1075, + index = 6188, label = "S/H/Ct;C_rad/H2/Cb", group1 = """ @@ -36064,28 +89074,23 @@ 4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (346, 'cm^3/(mol*s)'), - n = 2.98, + A = (106, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0.8, 'kcal/mol'), + E0 = (-1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1076, + index = 6189, label = "S/H/Ct;C_rad/H/CbCs", group1 = """ @@ -36101,28 +89106,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (130, 'cm^3/(mol*s)'), - n = 2.98, + A = (11, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0.4, 'kcal/mol'), + E0 = (-2.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1077, + index = 6190, label = "S/H/Ct;C_rad/CbCs2", group1 = """ @@ -36138,28 +89138,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (9.05, 'cm^3/(mol*s)'), - n = 2.98, + A = (3.1, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.5, 'kcal/mol'), + E0 = (-4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1078, + index = 6191, label = "S/H/Ct;C_rad/H2/S", group1 = """ @@ -36175,28 +89170,23 @@ 4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (110, 'cm^3/(mol*s)'), - n = 2.98, + A = (68.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.5, 'kcal/mol'), + E0 = (-2.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1079, + index = 6192, label = "S/H/Ct;C_rad/H/CsS", group1 = """ @@ -36212,28 +89202,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (259, 'cm^3/(mol*s)'), - n = 2.98, + A = (99.4, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.7, 'kcal/mol'), + E0 = (-4.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1080, + index = 6193, label = "S/H/Ct;C_rad/Cs2S", group1 = """ @@ -36249,29 +89234,24 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (63.4, 'cm^3/(mol*s)'), - n = 2.98, + A = (20.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.8, 'kcal/mol'), + E0 = (-6.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1081, - label = "S/H/Ct;Cd_rad/NonDeS", + index = 6194, + label = "S/H/Ct;C_rad/H2/CS", group1 = """ 1 *1 S 0 {2,S} {3,S} @@ -36280,34 +89260,31 @@ """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} """, kinetics = ArrheniusEP( - A = (30100, 'cm^3/(mol*s)'), - n = 2.98, + A = (31, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.7, 'kcal/mol'), + E0 = (4.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1082, - label = "S/H/Ct;C_rad/H/CdS", + index = 6195, + label = "S/H/Ct;C_rad/H/CSCs", group1 = """ 1 *1 S 0 {2,S} {3,S} @@ -36318,33 +89295,29 @@ """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (479, 'cm^3/(mol*s)'), - n = 2.98, + A = (16.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.6, 'kcal/mol'), + E0 = (5.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1083, - label = "S/H/Ct;C_rad/CdCsS", + index = 6196, + label = "S/H/Ct;C_rad/CSCs2", group1 = """ 1 *1 S 0 {2,S} {3,S} @@ -36354,34 +89327,30 @@ group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 S 0 {1,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 S 0 {2,D} """, kinetics = ArrheniusEP( - A = (87.6, 'cm^3/(mol*s)'), - n = 2.98, + A = (7.45, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.1, 'kcal/mol'), + E0 = (6.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1084, - label = "S/H/Ct;C_rad/H/CtS", + index = 6197, + label = "S/H/Ct;Cd_rad/NonDeS", group1 = """ 1 *1 S 0 {2,S} {3,S} @@ -36390,35 +89359,29 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Ct 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (314, 'cm^3/(mol*s)'), - n = 2.98, + A = (421, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.8, 'kcal/mol'), + E0 = (-6.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1085, - label = "S/H/Ct;C_rad/CtCsS", + index = 6198, + label = "S/H/Ct;Cd_rad/CS", group1 = """ 1 *1 S 0 {2,S} {3,S} @@ -36427,34 +89390,29 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} """, kinetics = ArrheniusEP( - A = (1480, 'cm^3/(mol*s)'), - n = 2.98, + A = (214, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.9, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1086, + index = 6199, label = "S/H/Cb;H_rad", group1 = """ @@ -36467,28 +89425,23 @@ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (3640, 'cm^3/(mol*s)'), - n = 2.98, + A = (19300, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.7, 'kcal/mol'), + E0 = (-1.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1087, + index = 6200, label = "S/H/Cb;C_methyl", group1 = """ @@ -36504,28 +89457,23 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (65.4, 'cm^3/(mol*s)'), - n = 2.98, + A = (348, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.7, 'kcal/mol'), + E0 = (-0.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1088, + index = 6201, label = "S/H/Cb;C_rad/H2/Cs", group1 = """ @@ -36541,28 +89489,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (10.1, 'cm^3/(mol*s)'), - n = 2.98, + A = (23.2, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.7, 'kcal/mol'), + E0 = (-1.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1089, + index = 6202, label = "S/H/Cb;C_rad/H/NonDeC", group1 = """ @@ -36578,28 +89521,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (12.4, 'cm^3/(mol*s)'), - n = 2.98, + A = (44.1, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.6, 'kcal/mol'), + E0 = (-2.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1090, + index = 6203, label = "S/H/Cb;C_rad/Cs3", group1 = """ @@ -36615,28 +89553,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (27.5, 'cm^3/(mol*s)'), - n = 2.98, + A = (158, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-4.2, 'kcal/mol'), + E0 = (-4.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1091, + index = 6204, label = "S/H/Cb;Cd_pri_rad", group1 = """ @@ -36651,28 +89584,23 @@ 3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (173, 'cm^3/(mol*s)'), - n = 2.98, + A = (458, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.1, 'kcal/mol'), + E0 = (-2.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1092, + index = 6205, label = "S/H/Cb;Cd_rad/NonDeC", group1 = """ @@ -36687,28 +89615,23 @@ 3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (91.5, 'cm^3/(mol*s)'), - n = 2.98, + A = (180, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-4.1, 'kcal/mol'), + E0 = (-3.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1093, + index = 6206, label = "S/H/Cb;Cd_rad/Cd", group1 = """ @@ -36718,33 +89641,29 @@ """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (61.5, 'cm^3/(mol*s)'), - n = 2.98, + A = (163, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1, 'kcal/mol'), + E0 = (1.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1094, + index = 6207, label = "S/H/Cb;Cd_rad/Ct", group1 = """ @@ -36759,28 +89678,23 @@ 3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (9.71, 'cm^3/(mol*s)'), - n = 2.98, + A = (28.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.6, 'kcal/mol'), + E0 = (-1.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1095, + index = 6208, label = "S/H/Cb;C_rad/H2/Cd", group1 = """ @@ -36790,34 +89704,30 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (45.2, 'cm^3/(mol*s)'), - n = 2.98, + A = (136, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.6, 'kcal/mol'), + E0 = (4.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1096, + index = 6209, label = "S/H/Cb;C_rad/H/CdCs", group1 = """ @@ -36829,32 +89739,28 @@ """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (35.8, 'cm^3/(mol*s)'), - n = 2.98, + A = (122, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.7, 'kcal/mol'), + E0 = (3.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1097, + index = 6210, label = "S/H/Cb;C_rad/CdCs2", group1 = """ @@ -36865,33 +89771,29 @@ group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 C 0 {1,S} {5,D} 3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (6.62, 'cm^3/(mol*s)'), - n = 2.98, + A = (19.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.1, 'kcal/mol'), + E0 = (3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1098, + index = 6211, label = "S/H/Cb;C_rad/H/CdCd", group1 = """ @@ -36901,34 +89803,31 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (74, 'cm^3/(mol*s)'), - n = 2.98, + A = (136, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (11.6, 'kcal/mol'), + E0 = (10.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1099, + index = 6212, label = "S/H/Cb;C_rad/CdCdCs", group1 = """ @@ -36939,33 +89838,30 @@ group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (3.93, 'cm^3/(mol*s)'), - n = 2.98, + A = (6.83, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (11.6, 'kcal/mol'), + E0 = (9.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1100, + index = 6213, label = "S/H/Cb;C_rad/H2/Ct", group1 = """ @@ -36981,28 +89877,23 @@ 4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (39.1, 'cm^3/(mol*s)'), - n = 2.98, + A = (182, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3, 'kcal/mol'), + E0 = (3.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1101, + index = 6214, label = "S/H/Cb;C_rad/H/CtCs", group1 = """ @@ -37018,28 +89909,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (12.4, 'cm^3/(mol*s)'), - n = 2.98, + A = (59.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.7, 'kcal/mol'), + E0 = (2.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1102, + index = 6215, label = "S/H/Cb;C_rad/CtCs2", group1 = """ @@ -37055,28 +89941,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (4.3, 'cm^3/(mol*s)'), - n = 2.98, + A = (18.2, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.1, 'kcal/mol'), + E0 = (1.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1103, + index = 6216, label = "S/H/Cb;C_rad/H/CtCt", group1 = """ @@ -37092,28 +89973,23 @@ 4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (31, 'cm^3/(mol*s)'), - n = 2.98, + A = (69.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (8.3, 'kcal/mol'), + E0 = (7.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1104, + index = 6217, label = "S/H/Cb;C_rad/CtCtCs", group1 = """ @@ -37129,28 +90005,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.865, 'cm^3/(mol*s)'), - n = 2.98, + A = (5.14, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (8.5, 'kcal/mol'), + E0 = (7.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1105, + index = 6218, label = "S/H/Cb;Cb_rad", group1 = """ @@ -37165,28 +90036,23 @@ 3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (121, 'cm^3/(mol*s)'), - n = 2.98, + A = (641, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-4.6, 'kcal/mol'), + E0 = (-4.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1106, + index = 6219, label = "S/H/Cb;C_rad/H2/Cb", group1 = """ @@ -37202,28 +90068,23 @@ 4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (28.1, 'cm^3/(mol*s)'), - n = 2.98, + A = (94.3, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.8, 'kcal/mol'), + E0 = (1.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1107, + index = 6220, label = "S/H/Cb;C_rad/H/CbCs", group1 = """ @@ -37239,28 +90100,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (10.6, 'cm^3/(mol*s)'), - n = 2.98, + A = (13.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.4, 'kcal/mol'), + E0 = (0.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1108, + index = 6221, label = "S/H/Cb;C_rad/CbCs2", group1 = """ @@ -37276,28 +90132,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.735, 'cm^3/(mol*s)'), - n = 2.98, + A = (5.34, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0.5, 'kcal/mol'), + E0 = (-0.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1109, + index = 6222, label = "S/H/Cb;C_rad/H2/S", group1 = """ @@ -37313,28 +90164,23 @@ 4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (8.92, 'cm^3/(mol*s)'), - n = 2.98, + A = (52.1, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.4, 'kcal/mol'), + E0 = (-0.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1110, + index = 6223, label = "S/H/Cb;C_rad/H/CsS", group1 = """ @@ -37350,28 +90196,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (21, 'cm^3/(mol*s)'), - n = 2.98, + A = (105, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.7, 'kcal/mol'), + E0 = (-1.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1111, + index = 6224, label = "S/H/Cb;C_rad/Cs2S", group1 = """ @@ -37387,28 +90228,122 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (5.15, 'cm^3/(mol*s)'), - n = 2.98, + A = (30.7, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.8, 'kcal/mol'), + E0 = (-3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6225, + label = "S/H/Cb;C_rad/H2/CS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (87.5, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6226, + label = "S/H/Cb;C_rad/H/CSCs", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (65.8, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (7.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1112, + index = 6227, + label = "S/H/Cb;C_rad/CSCs2", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (40.6, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (9.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6228, label = "S/H/Cb;Cd_rad/NonDeS", group1 = """ @@ -37423,28 +90358,55 @@ 3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (2440, 'cm^3/(mol*s)'), - n = 2.98, + A = (320, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.7, 'kcal/mol'), + E0 = (-3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6229, + label = "S/H/Cb;Cd_rad/CS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (170, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (7.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1113, + index = 6230, label = "S/H/Cb;C_rad/H/CdS", group1 = """ @@ -37454,34 +90416,30 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (38.9, 'cm^3/(mol*s)'), - n = 2.98, + A = (81.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6.6, 'kcal/mol'), + E0 = (5.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1114, + index = 6231, label = "S/H/Cb;C_rad/CdCsS", group1 = """ @@ -37492,33 +90450,95 @@ group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 C 0 {1,S} {5,D} 3 S 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (7.11, 'cm^3/(mol*s)'), - n = 2.98, + A = (18, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (6.1, 'kcal/mol'), + E0 = (4.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1115, + index = 6232, + label = "S/H/Cb;C_rad/H/CSS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (229, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (13.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6233, + label = "S/H/Cb;C_rad/CSCsS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (84.4, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (14.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6234, label = "S/H/Cb;C_rad/H/CtS", group1 = """ @@ -37534,28 +90554,23 @@ 4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (25.5, 'cm^3/(mol*s)'), - n = 2.98, + A = (175, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.8, 'kcal/mol'), + E0 = (5.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1116, + index = 6235, label = "S/H/Cb;C_rad/CtCsS", group1 = """ @@ -37571,28 +90586,180 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (120, 'cm^3/(mol*s)'), - n = 2.98, + A = (53.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.9, 'kcal/mol'), + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6236, + label = "S/H/Cb;C_rad/H/CbS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (55, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6237, + label = "S/H/Cb;C_rad/CbCsS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13.7, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6238, + label = "S/H/Cb;CS_pri_rad", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (953, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6239, + label = "S/H/Cb;CS_rad/Cs", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (553, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (-1.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1117, + index = 6240, + label = "S/H/Cb;CS_rad/S", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (423, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (-0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6241, label = "S/H/NonDeS;H_rad", group1 = """ @@ -37605,28 +90772,23 @@ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (48300, 'cm^3/(mol*s)'), - n = 2.98, + A = (22200, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.5, 'kcal/mol'), + E0 = (-2.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1118, + index = 6242, label = "S/H/NonDeS;C_methyl", group1 = """ @@ -37642,28 +90804,23 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (869, 'cm^3/(mol*s)'), - n = 2.98, + A = (400, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.6, 'kcal/mol'), + E0 = (-1.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1119, + index = 6243, label = "S/H/NonDeS;C_rad/H2/Cs", group1 = """ @@ -37679,28 +90836,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (135, 'cm^3/(mol*s)'), - n = 2.98, + A = (36.3, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.6, 'kcal/mol'), + E0 = (-3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1120, + index = 6244, label = "S/H/NonDeS;C_rad/H/NonDeC", group1 = """ @@ -37716,28 +90868,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (164, 'cm^3/(mol*s)'), - n = 2.98, + A = (94.2, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.5, 'kcal/mol'), + E0 = (-4.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1121, + index = 6245, label = "S/H/NonDeS;C_rad/Cs3", group1 = """ @@ -37753,28 +90900,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (365, 'cm^3/(mol*s)'), - n = 2.98, + A = (460, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-5.1, 'kcal/mol'), + E0 = (-6.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1122, + index = 6246, label = "S/H/NonDeS;Cd_pri_rad", group1 = """ @@ -37789,28 +90931,23 @@ 3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (2300, 'cm^3/(mol*s)'), - n = 2.98, + A = (527, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-4, 'kcal/mol'), + E0 = (-4.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1123, + index = 6247, label = "S/H/NonDeS;Cd_rad/NonDeC", group1 = """ @@ -37825,28 +90962,23 @@ 3 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1210, 'cm^3/(mol*s)'), - n = 2.98, + A = (282, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-5, 'kcal/mol'), + E0 = (-5.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1124, + index = 6248, label = "S/H/NonDeS;Cd_rad/Cd", group1 = """ @@ -37856,33 +90988,29 @@ """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (817, 'cm^3/(mol*s)'), - n = 2.98, + A = (187, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0.1, 'kcal/mol'), + E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1125, + index = 6249, label = "S/H/NonDeS;Cd_rad/Ct", group1 = """ @@ -37897,28 +91025,23 @@ 3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (129, 'cm^3/(mol*s)'), - n = 2.98, + A = (32.9, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.5, 'kcal/mol'), + E0 = (-2.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1126, + index = 6250, label = "S/H/NonDeS;C_rad/H2/Cd", group1 = """ @@ -37928,34 +91051,30 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (600, 'cm^3/(mol*s)'), - n = 2.98, + A = (144, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.7, 'kcal/mol'), + E0 = (1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1127, + index = 6251, label = "S/H/NonDeS;C_rad/H/CdCs", group1 = """ @@ -37967,32 +91086,28 @@ """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 Cd 0 {1,S} +3 C 0 {1,S} {5,D} 4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (475, 'cm^3/(mol*s)'), - n = 2.98, + A = (176, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.8, 'kcal/mol'), + E0 = (1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1128, + index = 6252, label = "S/H/NonDeS;C_rad/CdCs2", group1 = """ @@ -38003,33 +91118,29 @@ group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 C 0 {1,S} {5,D} 3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (87.9, 'cm^3/(mol*s)'), - n = 2.98, + A = (39, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (3.2, 'kcal/mol'), + E0 = (0.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1129, + index = 6253, label = "S/H/NonDeS;C_rad/H/CdCd", group1 = """ @@ -38039,34 +91150,31 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = ArrheniusEP( - A = (982, 'cm^3/(mol*s)'), - n = 2.98, + A = (132, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (10.7, 'kcal/mol'), + E0 = (6.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1130, + index = 6254, label = "S/H/NonDeS;C_rad/CdCdCs", group1 = """ @@ -38077,33 +91185,30 @@ group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (52.2, 'cm^3/(mol*s)'), - n = 2.98, + A = (9.01, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (10.8, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1131, + index = 6255, label = "S/H/NonDeS;C_rad/H2/Ct", group1 = """ @@ -38119,28 +91224,23 @@ 4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (519, 'cm^3/(mol*s)'), - n = 2.98, + A = (239, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (2.1, 'kcal/mol'), + E0 = (0.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1132, + index = 6256, label = "S/H/NonDeS;C_rad/H/CtCs", group1 = """ @@ -38156,28 +91256,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (164, 'cm^3/(mol*s)'), - n = 2.98, + A = (107, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.8, 'kcal/mol'), + E0 = (0.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1133, + index = 6257, label = "S/H/NonDeS;C_rad/CtCs2", group1 = """ @@ -38193,28 +91288,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (57.1, 'cm^3/(mol*s)'), - n = 2.98, + A = (44.3, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (1.2, 'kcal/mol'), + E0 = (-0.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1134, + index = 6258, label = "S/H/NonDeS;C_rad/H/CtCt", group1 = """ @@ -38230,28 +91320,23 @@ 4 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (412, 'cm^3/(mol*s)'), - n = 2.98, + A = (104, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.4, 'kcal/mol'), + E0 = (4.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1135, + index = 6259, label = "S/H/NonDeS;C_rad/CtCtCs", group1 = """ @@ -38267,28 +91352,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (11.5, 'cm^3/(mol*s)'), - n = 2.98, + A = (10.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (7.6, 'kcal/mol'), + E0 = (4.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1136, + index = 6260, label = "S/H/NonDeS;Cb_rad", group1 = """ @@ -38303,28 +91383,23 @@ 3 {Cb,Cbf} 0 {1,B} """, kinetics = ArrheniusEP( - A = (1600, 'cm^3/(mol*s)'), - n = 2.98, + A = (737, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-5.5, 'kcal/mol'), + E0 = (-5.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1137, + index = 6261, label = "S/H/NonDeS;C_rad/H2/Cb", group1 = """ @@ -38340,28 +91415,23 @@ 4 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (373, 'cm^3/(mol*s)'), - n = 2.98, + A = (99.4, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0.9, 'kcal/mol'), + E0 = (-1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1138, + index = 6262, label = "S/H/NonDeS;C_rad/H/CbCs", group1 = """ @@ -38377,28 +91447,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (140, 'cm^3/(mol*s)'), - n = 2.98, + A = (19.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (0.5, 'kcal/mol'), + E0 = (-2.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1139, + index = 6263, label = "S/H/NonDeS;C_rad/CbCs2", group1 = """ @@ -38414,28 +91479,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (9.76, 'cm^3/(mol*s)'), - n = 2.98, + A = (10.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-0.4, 'kcal/mol'), + E0 = (-3.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1140, + index = 6264, label = "S/H/NonDeS;C_rad/H2/S", group1 = """ @@ -38451,28 +91511,23 @@ 4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (118, 'cm^3/(mol*s)'), - n = 2.98, + A = (59.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-1.3, 'kcal/mol'), + E0 = (-2.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1141, + index = 6265, label = "S/H/NonDeS;C_rad/H/CsS", group1 = """ @@ -38488,28 +91543,23 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (279, 'cm^3/(mol*s)'), - n = 2.98, + A = (164, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-2.6, 'kcal/mol'), + E0 = (-4.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1142, + index = 6266, label = "S/H/NonDeS;C_rad/Cs2S", group1 = """ @@ -38525,28 +91575,122 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (68.3, 'cm^3/(mol*s)'), - n = 2.98, + A = (65.5, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.7, 'kcal/mol'), + E0 = (-5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6267, + label = "S/H/NonDeS;C_rad/H2/CS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} +""", + kinetics = ArrheniusEP( + A = (89.5, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6268, + label = "S/H/NonDeS;C_rad/H/CSCs", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (91.8, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6269, + label = "S/H/NonDeS;C_rad/CSCs2", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (77.2, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1143, + index = 6270, label = "S/H/NonDeS;Cd_rad/NonDeS", group1 = """ @@ -38561,28 +91705,55 @@ 3 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (32400, 'cm^3/(mol*s)'), - n = 2.98, + A = (366, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (-3.6, 'kcal/mol'), + E0 = (-6.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1144, + index = 6271, + label = "S/H/NonDeS;Cd_rad/CS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (195, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6272, label = "S/H/NonDeS;C_rad/H/CdS", group1 = """ @@ -38592,34 +91763,30 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cd 0 {1,S} -4 S 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (517, 'cm^3/(mol*s)'), - n = 2.98, + A = (85.6, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.7, 'kcal/mol'), + E0 = (1.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1145, + index = 6273, label = "S/H/NonDeS;C_rad/CdCsS", group1 = """ @@ -38630,33 +91797,95 @@ group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} +2 C 0 {1,S} {5,D} 3 S 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (94.4, 'cm^3/(mol*s)'), - n = 2.98, + A = (25.8, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5.2, 'kcal/mol'), + E0 = (0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6274, + label = "S/H/NonDeS;C_rad/H/CSS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 S 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (233, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (9.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1146, + index = 6275, + label = "S/H/NonDeS;C_rad/CSCsS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (117, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6276, label = "S/H/NonDeS;C_rad/H/CtS", group1 = """ @@ -38672,28 +91901,23 @@ 4 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (338, 'cm^3/(mol*s)'), - n = 2.98, + A = (228, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (4.9, 'kcal/mol'), + E0 = (2.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1147, + index = 6277, label = "S/H/NonDeS;C_rad/CtCsS", group1 = """ @@ -38709,28 +91933,180 @@ 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1590, 'cm^3/(mol*s)'), - n = 2.98, + A = (95.4, 'cm^3/(mol*s)'), + n = 3.06, alpha = 0, - E0 = (5, 'kcal/mol'), + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6278, + label = "S/H/NonDeS;C_rad/H/CbS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (57.8, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (-0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6279, + label = "S/H/NonDeS;C_rad/CbCsS", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (19.7, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (-2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6280, + label = "S/H/NonDeS;CS_pri_rad", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1100, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (-1.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1148, + index = 6281, + label = "S/H/NonDeS;CS_rad/Cs", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (867, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (-2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 6282, + label = "S/H/NonDeS;CS_rad/S", + group1 = +""" +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (484, 'cm^3/(mol*s)'), + n = 3.06, + alpha = 0, + E0 = (-2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" + +""", +) + +entry( + index = 7000, label = "S_pri;S_pri_rad", group1 = """ @@ -38744,28 +92120,23 @@ 2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1530, 'cm^3/(mol*s)'), - n = 3.17, + A = (301, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (2.1, 'kcal/mol'), + E0 = (4.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1149, + index = 7001, label = "S_pri;S_rad/NonDeC", group1 = """ @@ -38779,28 +92150,23 @@ 2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (790, 'cm^3/(mol*s)'), - n = 3.17, + A = (955, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (4.4, 'kcal/mol'), + E0 = (10.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1150, + index = 7002, label = "S_pri;S_rad/Cd", group1 = """ @@ -38810,32 +92176,28 @@ """, group2 = """ -1 *3 S 1 {2,S} -2 Cd 0 {1,S} +1 *3 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (312, 'cm^3/(mol*s)'), - n = 3.17, + A = (366, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (0.3, 'kcal/mol'), + E0 = (14.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1151, + index = 7003, label = "S_pri;S_rad/Ct", group1 = """ @@ -38849,28 +92211,23 @@ 2 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (901, 'cm^3/(mol*s)'), - n = 3.17, + A = (1490, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (12.4, 'kcal/mol'), + E0 = (9.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1152, + index = 7004, label = "S_pri;S_rad/Cb", group1 = """ @@ -38884,28 +92241,23 @@ 2 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (227, 'cm^3/(mol*s)'), - n = 3.17, + A = (467, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (2.5, 'kcal/mol'), + E0 = (15.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1153, + index = 7005, label = "S_pri;S_rad/NonDeS", group1 = """ @@ -38919,28 +92271,23 @@ 2 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (164, 'cm^3/(mol*s)'), - n = 3.17, + A = (1370, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (3.3, 'kcal/mol'), + E0 = (1.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1154, + index = 7006, label = "S/H/NonDeC;S_pri_rad", group1 = """ @@ -38954,28 +92301,23 @@ 2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1490, 'cm^3/(mol*s)'), - n = 3.17, + A = (903, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, E0 = (-0.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1155, + index = 7007, label = "S/H/NonDeC;S_rad/NonDeC", group1 = """ @@ -38989,28 +92331,23 @@ 2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (768, 'cm^3/(mol*s)'), - n = 3.17, + A = (668, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, E0 = (1.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1156, + index = 7008, label = "S/H/NonDeC;S_rad/Cd", group1 = """ @@ -39020,32 +92357,28 @@ """, group2 = """ -1 *3 S 1 {2,S} -2 Cd 0 {1,S} +1 *3 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (304, 'cm^3/(mol*s)'), - n = 3.17, + A = (675, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-2.3, 'kcal/mol'), + E0 = (6.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1157, + index = 7009, label = "S/H/NonDeC;S_rad/Ct", group1 = """ @@ -39059,28 +92392,23 @@ 2 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (876, 'cm^3/(mol*s)'), - n = 3.17, + A = (716, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, E0 = (9.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1158, + index = 7010, label = "S/H/NonDeC;S_rad/Cb", group1 = """ @@ -39094,28 +92422,23 @@ 2 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (220, 'cm^3/(mol*s)'), - n = 3.17, + A = (537, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-0.1, 'kcal/mol'), + E0 = (5.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1159, + index = 7011, label = "S/H/NonDeC;S_rad/NonDeS", group1 = """ @@ -39129,34 +92452,30 @@ 2 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (159, 'cm^3/(mol*s)'), - n = 3.17, + A = (557, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (0.6, 'kcal/mol'), + E0 = (11.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1160, + index = 7012, label = "S/H/Cd;S_pri_rad", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ @@ -39164,34 +92483,30 @@ 2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1560, 'cm^3/(mol*s)'), - n = 3.17, + A = (931, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-3, 'kcal/mol'), + E0 = (-1.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1161, + index = 7013, label = "S/H/Cd;S_rad/NonDeC", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ @@ -39199,69 +92514,62 @@ 2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (801, 'cm^3/(mol*s)'), - n = 3.17, + A = (1810, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-0.7, 'kcal/mol'), + E0 = (-0.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1162, + index = 7014, label = "S/H/Cd;S_rad/Cd", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ -1 *3 S 1 {2,S} -2 Cd 0 {1,S} +1 *3 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (317, 'cm^3/(mol*s)'), - n = 3.17, + A = (789, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-4.8, 'kcal/mol'), + E0 = (1.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1163, + index = 7015, label = "S/H/Cd;S_rad/Ct", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ @@ -39269,34 +92577,30 @@ 2 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (914, 'cm^3/(mol*s)'), - n = 3.17, + A = (2110, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (7.3, 'kcal/mol'), + E0 = (4.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1164, + index = 7016, label = "S/H/Cd;S_rad/Cb", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ @@ -39304,34 +92608,30 @@ 2 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (230, 'cm^3/(mol*s)'), - n = 3.17, + A = (682, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-2.6, 'kcal/mol'), + E0 = (1.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1165, + index = 7017, label = "S/H/Cd;S_rad/NonDeS", group1 = """ -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cd 0 {1,S} +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} """, group2 = """ @@ -39339,28 +92639,23 @@ 2 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (166, 'cm^3/(mol*s)'), - n = 3.17, + A = (459, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-1.8, 'kcal/mol'), + E0 = (-1.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1166, + index = 7018, label = "S/H/Ct;S_pri_rad", group1 = """ @@ -39374,28 +92669,23 @@ 2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (595, 'cm^3/(mol*s)'), - n = 3.17, + A = (493, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-3.2, 'kcal/mol'), + E0 = (2.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1167, + index = 7019, label = "S/H/Ct;S_rad/NonDeC", group1 = """ @@ -39409,28 +92699,23 @@ 2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (306, 'cm^3/(mol*s)'), - n = 3.17, + A = (250, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, E0 = (-0.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1168, + index = 7020, label = "S/H/Ct;S_rad/Cd", group1 = """ @@ -39440,32 +92725,28 @@ """, group2 = """ -1 *3 S 1 {2,S} -2 Cd 0 {1,S} +1 *3 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (121, 'cm^3/(mol*s)'), - n = 3.17, + A = (275, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-5, 'kcal/mol'), + E0 = (0.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1169, + index = 7021, label = "S/H/Ct;S_rad/Ct", group1 = """ @@ -39479,28 +92760,23 @@ 2 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (349, 'cm^3/(mol*s)'), - n = 3.17, + A = (4210, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (7.1, 'kcal/mol'), + E0 = (2.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1170, + index = 7022, label = "S/H/Ct;S_rad/Cb", group1 = """ @@ -39514,28 +92790,23 @@ 2 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (87.8, 'cm^3/(mol*s)'), - n = 3.17, + A = (964, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-2.9, 'kcal/mol'), + E0 = (-0.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1171, + index = 7023, label = "S/H/Ct;S_rad/NonDeS", group1 = """ @@ -39549,28 +92820,23 @@ 2 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (63.5, 'cm^3/(mol*s)'), - n = 3.17, + A = (351, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-2.1, 'kcal/mol'), + E0 = (2.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1172, + index = 7024, label = "S/H/Cb;S_pri_rad", group1 = """ @@ -39584,28 +92850,23 @@ 2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (428, 'cm^3/(mol*s)'), - n = 3.17, + A = (199, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-2.4, 'kcal/mol'), + E0 = (-1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1173, + index = 7025, label = "S/H/Cb;S_rad/NonDeC", group1 = """ @@ -39619,28 +92880,23 @@ 2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (220, 'cm^3/(mol*s)'), - n = 3.17, + A = (241, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-0.1, 'kcal/mol'), + E0 = (-0.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1174, + index = 7026, label = "S/H/Cb;S_rad/Cd", group1 = """ @@ -39650,32 +92906,28 @@ """, group2 = """ -1 *3 S 1 {2,S} -2 Cd 0 {1,S} +1 *3 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (87.2, 'cm^3/(mol*s)'), - n = 3.17, + A = (114, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-4.2, 'kcal/mol'), + E0 = (2.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1175, + index = 7027, label = "S/H/Cb;S_rad/Ct", group1 = """ @@ -39689,28 +92941,23 @@ 2 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (251, 'cm^3/(mol*s)'), - n = 3.17, + A = (1240, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (7.8, 'kcal/mol'), + E0 = (3.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1176, + index = 7028, label = "S/H/Cb;S_rad/Cb", group1 = """ @@ -39724,28 +92971,23 @@ 2 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (63.2, 'cm^3/(mol*s)'), - n = 3.17, + A = (189, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-2.1, 'kcal/mol'), + E0 = (2.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1177, + index = 7029, label = "S/H/Cb;S_rad/NonDeS", group1 = """ @@ -39759,28 +93001,23 @@ 2 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (45.7, 'cm^3/(mol*s)'), - n = 3.17, + A = (384, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-1.3, 'kcal/mol'), + E0 = (5.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1178, + index = 7030, label = "S/H/NonDeS;S_pri_rad", group1 = """ @@ -39794,28 +93031,23 @@ 2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (309, 'cm^3/(mol*s)'), - n = 3.17, + A = (1440, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-1.6, 'kcal/mol'), + E0 = (-2.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1179, + index = 7031, label = "S/H/NonDeS;S_rad/NonDeC", group1 = """ @@ -39829,28 +93061,23 @@ 2 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (159, 'cm^3/(mol*s)'), - n = 3.17, + A = (617, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (0.6, 'kcal/mol'), + E0 = (-2.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1180, + index = 7032, label = "S/H/NonDeS;S_rad/Cd", group1 = """ @@ -39860,32 +93087,28 @@ """, group2 = """ -1 *3 S 1 {2,S} -2 Cd 0 {1,S} +1 *3 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (63, 'cm^3/(mol*s)'), - n = 3.17, + A = (190, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-3.4, 'kcal/mol'), + E0 = (-0.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1181, + index = 7033, label = "S/H/NonDeS;S_rad/Ct", group1 = """ @@ -39899,28 +93122,23 @@ 2 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (182, 'cm^3/(mol*s)'), - n = 3.17, + A = (1110, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (8.6, 'kcal/mol'), + E0 = (-0.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1182, + index = 7034, label = "S/H/NonDeS;S_rad/Cb", group1 = """ @@ -39934,28 +93152,23 @@ 2 Cb 0 {1,S} """, kinetics = ArrheniusEP( - A = (45.7, 'cm^3/(mol*s)'), - n = 3.17, + A = (948, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-1.3, 'kcal/mol'), + E0 = (-1.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1183, + index = 7035, label = "S/H/NonDeS;S_rad/NonDeS", group1 = """ @@ -39969,389 +93182,19 @@ 2 S 0 {1,S} """, kinetics = ArrheniusEP( - A = (33, 'cm^3/(mol*s)'), - n = 3.17, - alpha = 0, - E0 = (-0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1184, - label = "S/H/NonDeC;CS_pri_rad", - group1 = -""" -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -""", - group2 = -""" -1 *3 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 H 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (395, 'cm^3/(mol*s)'), - n = 3.17, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1185, - label = "CS_pri;C_methyl", - group1 = -""" -1 *1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} -""", - group2 = -""" -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (83200, 'cm^3/(mol*s)'), - n = 2.3, - alpha = 0, - E0 = (-0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1192, - label = "S_pri;O_pri_rad", - group1 = -""" -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -""", - group2 = -""" -1 *3 O 1 {2,S} -2 H 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (23300, 'cm^3/(mol*s)'), - n = 2.61, - alpha = 0, - E0 = (11.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calculation CBS-QB3 1dhr""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1193, - label = "S/H/NonDeC;O_pri_rad", - group1 = -""" -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -""", - group2 = -""" -1 *3 O 1 {2,S} -2 H 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (3490, 'cm^3/(mol*s)'), - n = 3.13, - alpha = 0, - E0 = (-1.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calculation CBS-QB3 1dhr""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1194, - label = "S/H/NonDeC;O_rad/NonDeC", - group1 = -""" -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -""", - group2 = -""" -1 *3 O 1 {2,S} -2 Cs 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (28400, 'cm^3/(mol*s)'), - n = 2.79, + A = (113, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (2.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calculation CBS-QB3 1dhr""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1195, - label = "S_pri;O_rad/OneDe", - group1 = -""" -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -""", - group2 = -""" -1 *3 O 1 {2,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (641, 'cm^3/(mol*s)'), - n = 2.6, - alpha = 0, - E0 = (-8.23, 'kcal/mol'), + E0 = (0.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""CAC calculation CBS-QB3 *HO approx*""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1196, - label = "C/H2/CsS;CO_rad/NonDe", - group1 = -""" -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} -""", - group2 = -""" -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O,S} 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (14.1, 'cm^3/(mol*s)'), - n = 3.53, - alpha = 0, - E0 = (13.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calculation CBS-QB3 1dhr""", + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1197, - label = "C/H/CsOS;Cs_rad", - group1 = -""" -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 O 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} -""", - group2 = -""" -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (0.00668, 'cm^3/(mol*s)'), - n = 4.12, - alpha = 0, - E0 = (2.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calculation CBS-QB3 1dhr""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1198, - label = "S/H/CO;Cs_rad", - group1 = -""" -1 *1 S 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 CO 0 {1,S} -""", - group2 = -""" -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (58300, 'cm^3/(mol*s)'), - n = 1.97, - alpha = 0, - E0 = (-0.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calculation CBS-QB3 1dhr""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1199, - label = "C/H/CsOS;S_pri_rad", - group1 = -""" -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 O 0 {1,S} -4 S 0 {1,S} -5 Cs 0 {1,S} -""", - group2 = -""" -1 *3 S 1 {2,S} -2 H 0 {1,S} -""", - kinetics = ArrheniusEP( - A = (2890, 'cm^3/(mol*s)'), - n = 2.95, - alpha = 0, - E0 = (0.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calculation CBS-QB3 1dhr (py)""", - longDesc = -u""" - -""", - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40379,17 +93222,12 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -40417,17 +93255,12 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"Dean and Bozzelli chapter 2, estimation same as C_pri;N3s_rad/H2", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -40455,17 +93288,12 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"Dean and Bozzelli chapter 2, estimation same as C_pri;N3s_rad/H2", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -40490,17 +93318,12 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -40525,17 +93348,12 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -40561,17 +93379,12 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -40599,17 +93412,12 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -40638,22 +93446,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", longDesc = u""" """, - history = [ - (""), - ], ) entry( index = 2008, - label = "CsXX;InChI=1S/NO3/c2-1(3)4", + label = "C/H3/Ct;InChI=1S/NO3/c2-1(3)4", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -40677,22 +93480,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", longDesc = u""" """, - history = [ - (""), - ], ) entry( index = 3000, - label = "NH3-H_rad", + label = "NH3;H_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -40712,22 +93510,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH3 + H = NH2 + H2 (B&D #6) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "NH3-OH_rad", + label = "NH3;O_pri_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -40748,22 +93541,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH3 + OH = NH2 + H2O (B&D #7) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "NH3-O_atom_triplet", + label = "NH3;O_atom_triplet", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -40783,22 +93571,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH3 + O = NH2 + OH (B&D #8) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "NH2_rad_H-H_rad", + label = "NH2_rad_H;H_rad", group1 = """ 1 *1 N3s 1 {2,S} {3,S} @@ -40817,22 +93600,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2 + H = NH + H2 (B&D #9) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "NH2_rad_H-O_atom_triplet", + label = "NH2_rad_H;O_atom_triplet", group1 = """ 1 *1 N3s 1 {2,S} {3,S} @@ -40851,22 +93629,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2 + O = NH + OH (B&D #15d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "NH2_rad_H-OH_rad", + label = "NH2_rad_H;O_pri_rad", group1 = """ 1 *1 N3s 1 {2,S} {3,S} @@ -40886,22 +93659,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2 + OH = NH + H2O (B&D #16b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "NH2_rad_H-NH2_rad", + label = "NH2_rad_H;NH2_rad", group1 = """ 1 *1 N3s 1 {2,S} {3,S} @@ -40922,22 +93690,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2 + NH2 = NH3 + NH (B&D #17e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "NH2_rad_H-C_methyl", + label = "NH2_rad_H;C_methyl", group1 = """ 1 *1 N3s 1 {2,S} {3,S} @@ -40959,22 +93722,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3 + NH2 = CH4 + NH (B&D #21e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "CH3_rad_H-NH2_rad", + label = "CH3_rad_H;NH2_rad", group1 = """ 1 *1 Cs 1 {2,S} {3,S} {4,S} @@ -40996,22 +93754,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3 + NH2 = CH2 + NH3 (B&D #21f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "OH_rad_H-N3_atom_quartet", + label = "OH_rad_H;N3_atom_quartet", group1 = """ 1 *1 O 1 {2,S} @@ -41029,22 +93782,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N + OH = NH + O (B&D #26b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N_birad_H-NH2_rad", + label = "N_birad_H;NH2_rad", group1 = """ 1 *1 N 2 {2,S} @@ -41064,22 +93812,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH + NH2 = NH3 + N (B&D #27b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N_birad_H-OH_rad", + label = "N_birad_H;O_pri_rad", group1 = """ 1 *1 N 2 {2,S} @@ -41098,22 +93841,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH + OH = N + H2O (B&D #27c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N_birad_H-H_rad", + label = "N_birad_H;H_rad", group1 = """ 1 *1 N 2 {2,S} @@ -41131,22 +93869,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH + H = N + H2 (B&D #27d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N_birad_H-O_atom_triplet", + label = "N_birad_H;O_atom_triplet", group1 = """ 1 *1 N 2 {2,S} @@ -41164,22 +93897,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH + O = N + OH (B&D #27e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N_birad_H-C_methyl", + label = "N_birad_H;C_methyl", group1 = """ 1 *1 N 2 {2,S} @@ -41200,22 +93928,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH + CH3 = CH4 + N (B&D #27f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeN-H_rad", + label = "N3d/H/NonDeN;H_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41234,22 +93957,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H2 + H = NNH + H2 (B&D #29c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeN-O_atom_triplet", + label = "N3d/H/NonDeN;O_atom_triplet", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41268,22 +93986,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H2 + O = NNH + OH (B&D #29c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeN-OH_rad", + label = "N3d/H/NonDeN;O_pri_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41303,22 +94016,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H2 + OH = NNH + H2O (B&D #29c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeN-NH2_rad", + label = "N3d/H/NonDeN;NH2_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41339,22 +94047,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H2 + NH2 = NNH + NH3 (B&D #29c4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeN-C_methyl", + label = "N3d/H/NonDeN;C_methyl", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41376,22 +94079,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H2 + CH3 = NNH + CH4 (B&D #29c5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeN-NH_triplet", + label = "N3d/H/NonDeN;NH_triplet", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41411,22 +94109,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H2 + NH = NNH + NH2 (B&D #29d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s_rad_H/H/NonDeN-OH_rad", + label = "N3s_rad_H/H/NonDeN;O_pri_rad", group1 = """ 1 *1 N3s 1 {2,S} {3,S} @@ -41446,22 +94139,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + OH = H2NN + H2O (B&D #31d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s_rad_H/H/NonDeN-C_methyl", + label = "N3s_rad_H/H/NonDeN;C_methyl", group1 = """ 1 *1 N3s 1 {2,S} {3,S} @@ -41483,22 +94171,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + CH3 = H2NN + CH4 (B&D #31e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s_rad_H/H/NonDeN-NH2_rad", + label = "N3s_rad_H/H/NonDeN;NH2_rad", group1 = """ 1 *1 N3s 1 {2,S} {3,S} @@ -41519,22 +94202,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + NH2 = H2NN + NH3 (B&D #31f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeN-H_rad", + label = "N3s/H2/NonDeN;H_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -41554,22 +94232,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H4 + H = N2H3 + H2 (B&D #32a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeN-O_atom_triplet", + label = "N3s/H2/NonDeN;O_atom_triplet", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -41589,22 +94262,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H4 + O = N2H3 + OH (B&D #32b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeN-OH_rad", + label = "N3s/H2/NonDeN;O_pri_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -41625,22 +94293,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H4 + OH = N2H3 + H2O (B&D #32c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeN-C_methyl", + label = "N3s/H2/NonDeN;C_methyl", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -41663,22 +94326,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H4 + CH3 = N2H3 + CH4 (B&D #32d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeN-NH2_rad", + label = "N3s/H2/NonDeN;NH2_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -41700,22 +94358,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H4 + NH2 = N2H3 + NH3 (B&D #32e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeO-OH_rad", + label = "N3d/H/NonDeO;O_pri_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41735,22 +94388,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNO + OH = NO + H2O (B&D #36c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeO-H_rad", + label = "N3d/H/NonDeO;H_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41769,22 +94417,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNO + H = H2 + NO (B&D #36d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeO-O_atom_triplet", + label = "N3d/H/NonDeO;O_atom_triplet", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41803,22 +94446,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNO + O = OH + NO (B&D #36e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeO-NH2_rad", + label = "N3d/H/NonDeO;NH2_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41839,22 +94477,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNO + NH2 = NH3 + NO (B&D #36f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeO-O2b", + label = "N3d/H/NonDeO;O2b", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41874,22 +94507,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNO + O2 = NO + HO2 (B&D #36h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeO-C_methyl", + label = "N3d/H/NonDeO;C_methyl", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -41911,22 +94539,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNO + CH3 = NO + CH4 (B&D #36i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/OneDeN-H_rad", + label = "O/H/OneDeN;H_rad", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -41945,22 +94568,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HONO + H = H2 + NO2 (B&D #40b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/OneDeN-O_atom_triplet", + label = "O/H/OneDeN;O_atom_triplet", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -41979,22 +94597,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HONO + O = OH + NO2 (B&D #40c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/OneDeN-OH_rad", + label = "O/H/OneDeN;O_pri_rad", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -42014,22 +94627,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH3 + H = NH2 + H2 (B&D #6) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/OneDeN-C_methyl", + label = "O/H/OneDeN;C_methyl", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -42051,22 +94659,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HONO + CH3 = NO2 + CH4 (B&D #40e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/OneDeN-NH2_rad", + label = "O/H/OneDeN;NH2_rad", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -42087,22 +94690,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HONO + NH2 = NO2 + NH3 (B&D #40f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N5d/H/NonDeOO-H_rad", + label = "N5d/H/NonDeOO;H_rad", group1 = """ 1 *1 N5d 0 {2,S} {3,S} {4,D} @@ -42122,22 +94720,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNO2 + H = H2 + NO2 (B&D #41a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N5d/H/NonDeOO-O_atom_triplet", + label = "N5d/H/NonDeOO;O_atom_triplet", group1 = """ 1 *1 N5d 0 {2,S} {3,S} {4,D} @@ -42157,22 +94750,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNO2 + O = OH + NO2 (B&D #41b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N5d/H/NonDeOO-OH_rad", + label = "N5d/H/NonDeOO;O_pri_rad", group1 = """ 1 *1 N5d 0 {2,S} {3,S} {4,D} @@ -42193,22 +94781,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNO2 + OH = H2O + NO2 (B&D #41c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N5d/H/NonDeOO-C_methyl", + label = "N5d/H/NonDeOO;C_methyl", group1 = """ 1 *1 N5d 0 {2,S} {3,S} {4,D} @@ -42231,22 +94814,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNO2 + CH3 = NO2 + CH4 (B&D #41d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N5d/H/NonDeOO-NH2_rad", + label = "N5d/H/NonDeOO;NH2_rad", group1 = """ 1 *1 N5d 0 {2,S} {3,S} {4,D} @@ -42268,22 +94846,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNO2 + NH2 = NH3 + NO2 (B&D #41e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Ct/H/NonDeN-OH_rad", + label = "Ct/H/NonDeN;O_pri_rad", group1 = """ 1 *1 Ct 0 {2,S} {3,T} @@ -42303,22 +94876,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HCN + OH = CN + H2O (B&D #42a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Ct/H/NonDeN-O_atom_triplet", + label = "Ct/H/NonDeN;O_atom_triplet", group1 = """ 1 *1 Ct 0 {2,S} {3,T} @@ -42337,22 +94905,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HCN + O = CN + OH (B&D #42c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "H2-Ct_rad/N", + label = "H2;Ct_rad/N", group1 = """ 1 *1 H 0 {2,S} @@ -42371,22 +94934,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CN + H2 = HCN + H (B&D #44a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O_pri-Ct_rad/N", + label = "O_pri;Ct_rad/N", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -42406,22 +94964,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CN + H2O = HCN + OH (B&D #44b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "C_methane-Ct_rad/N", + label = "C_methane;Ct_rad/N", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -42443,22 +94996,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CN + CH4 = HCN + CH3 (B&D #44i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "NH3-Ct_rad/N", + label = "NH3;Ct_rad/N", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -42479,27 +95027,24 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CN + NH3 = HCN + NH2 (B&D #44j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeC-H_rad", + label = "N3d/H/NonDeC;H_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} 2 *2 H 0 {1,S} -3 Cs 0 {1,D} +3 Cd 0 {1,D} {4,S} {5,S} +4 R 0 {3,S} +5 R 0 {3,S} """, group2 = """ @@ -42513,27 +95058,24 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + H = H2CN + H2 (B&D #48a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeC-O_atom_triplet", + label = "N3d/H/NonDeC;O_atom_triplet", group1 = """ 1 *1 N3d 0 {2,S} {3,D} 2 *2 H 0 {1,S} -3 Cs 0 {1,D} +3 Cd 0 {1,D} {4,S} {5,S} +4 R 0 {3,S} +5 R 0 {3,S} """, group2 = """ @@ -42547,27 +95089,24 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + O = H2CN + OH (B&D #48a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeC-OH_rad", + label = "N3d/H/NonDeC;O_pri_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} 2 *2 H 0 {1,S} -3 Cs 0 {1,D} +3 Cd 0 {1,D} {4,S} {5,S} +4 R 0 {3,S} +5 R 0 {3,S} """, group2 = """ @@ -42582,27 +95121,24 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH3 + H = NH2 + H2 (B&D #6) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeC-C_methyl", + label = "N3d/H/NonDeC;C_methyl", group1 = """ 1 *1 N3d 0 {2,S} {3,D} 2 *2 H 0 {1,S} -3 Cs 0 {1,D} +3 Cd 0 {1,D} {4,S} {5,S} +4 R 0 {3,S} +5 R 0 {3,S} """, group2 = """ @@ -42619,27 +95155,24 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + CH3 = H2CN + CH4 (B&D #48a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/NonDeC-NH2_rad", + label = "N3d/H/NonDeC;NH2_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} 2 *2 H 0 {1,S} -3 Cs 0 {1,D} +3 Cd 0 {1,D} {4,S} {5,S} +4 R 0 {3,S} +5 R 0 {3,S} """, group2 = """ @@ -42655,22 +95188,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + NH2 = H2CN + NH3 (B&D #48a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cd/H2/NonDeN-H_rad", + label = "Cd/H2/NonDeN;H_rad", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} @@ -42690,22 +95218,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + H = HCNH + H2 (B&D #48b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cd/H2/NonDeN-O_atom_triplet", + label = "Cd/H2/NonDeN;O_atom_triplet", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} @@ -42725,22 +95248,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + O = HCNH + OH (B&D #48b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cd/H2/NonDeN-OH_rad", + label = "Cd/H2/NonDeN;O_pri_rad", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} @@ -42761,22 +95279,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + OH = HCNH + H2O (B&D #48b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cd/H2/NonDeN-C_methyl", + label = "Cd/H2/NonDeN;C_methyl", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} @@ -42799,22 +95312,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + CH3 = HCNH + CH4 (B&D #48b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cd/H2/NonDeN-NH2_rad", + label = "Cd/H2/NonDeN;NH2_rad", group1 = """ 1 *1 C 0 {2,D} {3,S} {4,S} @@ -42836,22 +95344,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + NH2 = HCNH + NH3 (B&D #48b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cs/H3/NonDeN-H_rad", + label = "Cs/H3/NonDeN;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -42872,22 +95375,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + H = CH2NH2 + H2 (B&D #51a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cs/H3/NonDeN-O_atom_triplet", + label = "Cs/H3/NonDeN;O_atom_triplet", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -42908,22 +95406,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + O = CH2NH2 + OH (B&D #51a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cs/H3/NonDeN-OH_rad", + label = "Cs/H3/NonDeN;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -42945,22 +95438,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH2NH2 + H2O (B&D #51a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cs/H3/NonDeN-C_methyl", + label = "Cs/H3/NonDeN;C_methyl", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -42984,22 +95472,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH2NH2 + CH4 (B&D #51a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cs/H3/NonDeN-NH2_rad", + label = "Cs/H3/NonDeN;NH2_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -43022,22 +95505,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH2NH2 + NH3 (B&D #51a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeC-H_rad", + label = "N3s/H2/NonDeC;H_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -43057,22 +95535,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + H = CH3NH + H2 (B&D #51b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeC-O_atom_triplet", + label = "N3s/H2/NonDeC;O_atom_triplet", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -43092,22 +95565,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + O = CH3NH + OH (B&D #51b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeC-OH_rad", + label = "N3s/H2/NonDeC;O_pri_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -43128,22 +95596,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH3NH + H2O (B&D #51b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeC-C_methyl", + label = "N3s/H2/NonDeC;C_methyl", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -43166,22 +95629,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH3NH + CH4 (B&D #51b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeC-NH2_rad", + label = "N3s/H2/NonDeC;NH2_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -43203,22 +95661,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH3NH + NH3 (B&D #51b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "H2-N3d_rad/OneDeCdd-O", + label = "H2;N3d_rad/OneDeCdd_O", group1 = """ 1 *1 H 0 {2,S} @@ -43238,22 +95691,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NCO + H2 = HNCO + H (B&D #53c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "C_methane-N3d_rad/OneDeCdd-O", + label = "C_methane;N3d_rad/OneDeCdd_O", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -43276,22 +95724,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NCO + CH4 = HNCO + CH3 (B&D #53i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "NH3-N3d_rad/OneDeCdd-O", + label = "NH3;N3d_rad/OneDeCdd_O", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -43313,22 +95756,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NCO + NH3 = HNCO + NH2 (B&D #53j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/OneDeC-H_rad", + label = "O/H/OneDeC;H_rad", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -43347,22 +95785,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HOCN + H = H2 + NCO (B&D #55d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/OneDeC-O_atom_triplet", + label = "O/H/OneDeC;O_atom_triplet", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -43381,22 +95814,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HOCN + O = OH + NCO (B&D #55e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/OneDeC-OH_rad", + label = "O/H/OneDeC;O_pri_rad", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -43416,22 +95844,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HOCN + OH = H2O + NCO (B&D #55f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/OneDeC-C_methyl", + label = "O/H/OneDeC;C_methyl", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -43453,22 +95876,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HOCN + CH3 = CH4 + NCO (B&D #55g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/OneDeC-NH2_rad", + label = "O/H/OneDeC;NH2_rad", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -43489,22 +95907,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HOCN + NH2 = NH3 + NCO (B&D #55h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/OneDeC-OH_rad", + label = "N3d/H/OneDeC;O_pri_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -43524,22 +95937,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNCO + OH = NCO + H2O (B&D #56d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/OneDeC-H_rad", + label = "N3d/H/OneDeC;H_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -43558,22 +95966,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNCO + H = NCO + H2 (B&D #56e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/OneDeC-O_atom_triplet", + label = "N3d/H/OneDeC;O_atom_triplet", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -43592,22 +95995,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNCO + O = NCO + OH (B&D #56f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/OneDeC-OH_rad", + label = "N3d/H/OneDeC;O_pri_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -43627,22 +96025,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNCO + OH = NCO + H2O (B&D #56g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/OneDeC-C_methyl", + label = "N3d/H/OneDeC;C_methyl", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -43664,22 +96057,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNCO + CH3 = NCO + CH4 (B&D #56h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3d/H/OneDeC-NH2_rad", + label = "N3d/H/OneDeC;NH2_rad", group1 = """ 1 *1 N3d 0 {2,S} {3,D} @@ -43700,22 +96088,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HNCO + NH2 = NCO + NH3 (B&D #56i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cs/H2/OneDeN-O_atom_triplet", + label = "Cs/H2/OneDeN;O_atom_triplet", group1 = """ 1 *1 C 1 {2,S} {3,S} {4,S} @@ -43735,22 +96118,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH2NO + O = HCNO + OH (B&D #57d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cs/H3/OneDeN-H_rad", + label = "Cs/H3/OneDeN;H_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -43771,22 +96149,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NO + H = CH2NO + H2 (B&D #58a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cs/H3/OneDeN-O_atom_triplet", + label = "Cs/H3/OneDeN;O_atom_triplet", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -43807,22 +96180,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NO + O = CH2NO + OH (B&D #58b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cs/H3/OneDeN-OH_rad", + label = "Cs/H3/OneDeN;O_pri_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -43844,22 +96212,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NO + OH = CH2NO + H2O (B&D #58c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cs/H3/OneDeN-C_methyl", + label = "Cs/H3/OneDeN;C_methyl", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -43883,22 +96246,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NO + CH3 = CH2NO + CH4 (B&D #58d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "Cs/H3/OneDeN-NH2_rad", + label = "Cs/H3/OneDeN;NH2_rad", group1 = """ 1 *1 C 0 {2,S} {3,S} {4,S} {5,S} @@ -43921,22 +96279,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH3NO + NH2 = CH2NO + NH3 (B&D #58e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeO-H_rad", + label = "N3s/H2/NonDeO;H_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -43956,22 +96309,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + H = HNOH + H2 (B&D #61b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeO-O_atom_triplet", + label = "N3s/H2/NonDeO;O_atom_triplet", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -43991,22 +96339,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + O = HNOH + OH (B&D #61c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeO-OH_rad", + label = "N3s/H2/NonDeO;O_pri_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44027,22 +96370,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + OH = HNOH + H2O (B&D #61d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeO-C_methyl", + label = "N3s/H2/NonDeO;C_methyl", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44065,22 +96403,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + CH3 = HNOH + CH4 (B&D #61e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeO-NH2_rad", + label = "N3s/H2/NonDeO;NH2_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44102,22 +96435,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + NH2 = HNOH + NH3 (B&D #61f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeO-O_rad/NonDeO", + label = "N3s/H2/NonDeO;O_rad/NonDeO", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44138,22 +96466,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + HO2 = HNOH + H2O2 (B&D #61g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/NonDeN-H_rad", + label = "O/H/NonDeN;H_rad", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -44172,22 +96495,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + H = NH2O + H2 (B&D #61b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/NonDeN-O_atom_triplet", + label = "O/H/NonDeN;O_atom_triplet", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -44206,22 +96524,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + O = NH2O + OH (B&D #61c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/NonDeN-OH_rad", + label = "O/H/NonDeN;O_pri_rad", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -44241,22 +96554,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + OH = NH2O + H2O (B&D #61d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/NonDeN-C_methyl", + label = "O/H/NonDeN;C_methyl", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -44278,22 +96586,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + CH3 = NH2O + CH4 (B&D #61e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/NonDeN-NH2_rad", + label = "O/H/NonDeN;NH2_rad", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -44314,22 +96617,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + NH2 = NH2O + NH3 (B&D #61f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "O/H/NonDeN-O_rad/NonDeO", + label = "O/H/NonDeN;O_rad/NonDeO", group1 = """ 1 *1 O 0 {2,S} {3,S} @@ -44349,22 +96647,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + HO2 = NH2O + H2O2 (B&D #61g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/OneDeN-H_rad", + label = "N3s/H2/OneDeN;H_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44384,22 +96677,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2NO + H = HNNO + H2 (B&D #62b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/OneDeN-O_atom_triplet", + label = "N3s/H2/OneDeN;O_atom_triplet", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44419,22 +96707,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2NO + O = HNNO + OH (B&D #62c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/OneDeN-OH_rad", + label = "N3s/H2/OneDeN;O_pri_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44455,22 +96738,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2NO + OH = HNNO + H2O (B&D #62d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/OneDeN-C_methyl", + label = "N3s/H2/OneDeN;C_methyl", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44493,22 +96771,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2NO + CH3 = HNNO + CH4 (B&D #62e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/OneDeN-NH2_rad", + label = "N3s/H2/OneDeN;NH2_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44530,22 +96803,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2NO + NH2 = HNNO + NH3 (B&D #62f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/OneDeN-O_rad/NonDeO", + label = "N3s/H2/OneDeN;O_rad/NonDeO", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44566,22 +96834,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: NH2NO + HO2 = HNNO + H2O2 (B&D #62g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeN-H_rad", + label = "N3s/H2/NonDeN;H_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44601,22 +96864,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NNHO + H = HNNHO + H2 (B&D #63b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeN-O_atom_triplet", + label = "N3s/H2/NonDeN;O_atom_triplet", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44636,22 +96894,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NNHO + O = HNNHO + OH (B&D #63c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeN-OH_rad", + label = "N3s/H2/NonDeN;O_pri_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44672,22 +96925,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NNHO + OH = HNNHO + H2O (B&D #63d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeN-C_methyl", + label = "N3s/H2/NonDeN;C_methyl", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44710,22 +96958,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NNHO + CH3 = HNNHO + CH4 (B&D #63e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeN-NH2_rad", + label = "N3s/H2/NonDeN;NH2_rad", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44747,22 +96990,17 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NNHO + NH2 = HNNHO + NH3 (B&D #63f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( index = 3000, - label = "N3s/H2/NonDeN-O_rad/NonDeO", + label = "N3s/H2/NonDeN;O_rad/NonDeO", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} @@ -44783,21 +97021,10 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2NNHO + HO2 = HNNHO + H2O2 (B&D #63g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) - - - - - - diff --git a/input/kinetics/families/H_Abstraction/training.py b/input/kinetics/families/H_Abstraction/training.py index a5ee276c16..23d9078636 100644 --- a/input/kinetics/families/H_Abstraction/training.py +++ b/input/kinetics/families/H_Abstraction/training.py @@ -7,57 +7,55 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - entry( index = 301, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 0 {2,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 C 0 0 {3,S} {5,S} {12,S} {13,S} +5 O 0 2 {4,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {4,S} {9,S} {10,S} -3 C 0 {1,S} {5,S} {11,S} {12,S} -4 *1 C 0 {2,S} {6,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 *2 H 0 {4,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 *1 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 *2 H 0 0 {4,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -68,8 +66,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -91,60 +87,57 @@ Barrier: 18.8 19.62 17.57 Enthalpy: 14.25 14.66 13.70 """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 302, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 0 {1,S} {3,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 C 0 0 {3,S} {5,S} {12,S} {13,S} +5 O 0 2 {4,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 *1 C 0 {1,S} {4,S} {6,S} {9,S} -3 C 0 {1,S} {5,S} {10,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 *2 H 0 {2,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 *1 C 0 0 {1,S} {4,S} {6,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 *2 H 0 0 {2,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -155,8 +148,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -178,60 +169,57 @@ Barrier: 14.64 15.47 14.72 Enthalpy: 11.05 12.41 10.11 """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 303, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 *3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 *3 C 1 0 {2,S} {4,S} {11,S} +4 C 0 0 {3,S} {5,S} {12,S} {13,S} +5 O 0 2 {4,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 *1 C 0 {2,S} {3,S} {6,S} {7,S} -2 C 0 {1,S} {4,S} {8,S} {9,S} -3 C 0 {1,S} {5,S} {10,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 *1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 *2 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -242,8 +230,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -265,60 +251,57 @@ Barrier: 15.43 16.37 16.33 Enthalpy: 13.53 14.02 11.48 """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 304, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 *3 C 1 {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,S} {11,S} {12,S} +4 *3 C 1 0 {3,S} {5,S} {13,S} +5 O 0 2 {4,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {4,S} {9,S} {10,S} -3 *1 C 0 {1,S} {5,S} {6,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 *2 H 0 {3,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 *1 C 0 0 {1,S} {5,S} {6,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 *2 H 0 0 {3,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -329,8 +312,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -352,60 +333,57 @@ Barrier: 12.62 13.23 11.74 Enthalpy: 8.35 8.63 7.17 """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 305, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 0 {2,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,S} {5,S} {10,S} +4 C 0 0 {3,S} {11,S} {12,S} {13,S} +5 O 0 2 {3,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,S} {3,S} {5,S} {7,S} -2 C 0 {1,S} {4,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 *1 C 0 {2,S} {6,S} {13,S} {14,S} -5 O 0 {1,S} {15,S} -6 *2 H 0 {4,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 *1 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 *2 H 0 0 {4,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -416,8 +394,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -431,60 +407,57 @@ J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 306, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 0 {1,S} {3,S} {9,S} +3 C 0 0 {2,S} {4,S} {5,S} {10,S} +4 C 0 0 {3,S} {11,S} {12,S} {13,S} +5 O 0 2 {3,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,S} {3,S} {5,S} {7,S} -2 *1 C 0 {1,S} {4,S} {6,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 O 0 {1,S} {15,S} -6 *2 H 0 {2,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 *1 C 0 0 {1,S} {4,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 *2 H 0 0 {2,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -495,8 +468,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -510,60 +481,57 @@ J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 307, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 *3 C 1 {2,S} {4,S} {5,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 *3 C 1 0 {2,S} {4,S} {5,S} +4 C 0 0 {3,S} {11,S} {12,S} {13,S} +5 O 0 2 {3,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 *1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {4,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 O 0 {1,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 *1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 *2 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -574,8 +542,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -589,60 +555,57 @@ J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 308, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 *3 C 1 {3,S} {12,S} {13,S} -5 O 0 {3,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,S} {5,S} {11,S} +4 *3 C 1 0 {3,S} {12,S} {13,S} +5 O 0 2 {3,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,S} {3,S} {5,S} {7,S} -2 C 0 {1,S} {4,S} {8,S} {9,S} -3 *1 C 0 {1,S} {6,S} {10,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 O 0 {1,S} {15,S} -6 *2 H 0 {3,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 *1 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 *2 H 0 0 {3,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -653,8 +616,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -668,60 +629,57 @@ J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 309, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {14,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 *3 C 1 0 {1,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *1 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {1,S} {15,S} -6 *2 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 *1 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 *2 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -732,8 +690,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -747,54 +703,51 @@ J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 500, reactant1 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 *2 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *3 C 1 0 {2,S} {7,S} {8,S} +4 C 0 0 {2,S} {9,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {5,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 *2 H 0 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,D} {6,S} {7,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *1 C 0 0 {2,S} {5,S} {8,S} {9,S} +4 C 0 0 {2,S} {10,S} {11,S} {12,S} +5 *2 H 0 0 {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -805,8 +758,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -829,74 +780,71 @@ The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 501, reactant1 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *1 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 *2 H 0 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 *1 C 0 0 {1,S} {3,S} {4,S} {8,S} +3 C 0 0 {2,S} {9,S} {10,S} {11,S} +4 *2 H 0 0 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 0 {1,S} {3,S} {5,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 *3 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 *3 C 1 0 {1,S} {3,S} {7,S} +3 C 0 0 {2,S} {8,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {5,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 *1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -907,8 +855,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -923,74 +869,71 @@ + InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 502, reactant1 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 *1 C 0 {1,S} {5,S} {6,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {2,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 *1 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {2,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 *3 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 *3 C 1 0 {1,S} {3,S} {7,S} +3 C 0 0 {2,S} {8,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 *3 C 1 0 {2,S} {4,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *1 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 *2 H 0 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 *1 C 0 0 {1,S} {3,S} {4,S} {8,S} +3 C 0 0 {2,S} {9,S} {10,S} {11,S} +4 *2 H 0 0 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -1001,8 +944,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -1017,76 +958,73 @@ + InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 503, reactant1 = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {5,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 *2 H 0 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,D} {6,S} {7,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *1 C 0 0 {2,S} {5,S} {8,S} {9,S} +4 C 0 0 {2,S} {10,S} {11,S} {12,S} +5 *2 H 0 0 {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 C 1 0 {2,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *3 C 1 0 {2,S} {7,S} {8,S} +4 C 0 0 {2,S} {9,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 *1 C 0 {1,S} {6,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {3,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 *1 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {3,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 6, kinetics = Arrhenius( @@ -1097,8 +1035,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -1113,76 +1049,73 @@ + InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 504, reactant1 = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {5,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 *2 H 0 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,D} {6,S} {7,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *1 C 0 0 {2,S} {5,S} {8,S} {9,S} +4 C 0 0 {2,S} {10,S} {11,S} {12,S} +5 *2 H 0 0 {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 0 {1,S} {3,S} {5,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *3 C 1 0 {2,S} {7,S} {8,S} +4 C 0 0 {2,S} {9,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {5,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 *1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 6, kinetics = Arrhenius( @@ -1193,8 +1126,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -1209,76 +1140,73 @@ + InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 505, reactant1 = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {5,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 *2 H 0 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,D} {6,S} {7,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *1 C 0 0 {2,S} {5,S} {8,S} {9,S} +4 C 0 0 {2,S} {10,S} {11,S} {12,S} +5 *2 H 0 0 {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 *3 C 1 0 {2,S} {4,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *3 C 1 0 {2,S} {7,S} {8,S} +4 C 0 0 {2,S} {9,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 *1 C 0 {1,S} {5,S} {6,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {2,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 *1 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {2,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 6, kinetics = Arrhenius( @@ -1289,8 +1217,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -1305,76 +1231,73 @@ + InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 506, reactant1 = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {5,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 *2 H 0 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,D} {6,S} {7,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *1 C 0 0 {2,S} {5,S} {8,S} {9,S} +4 C 0 0 {2,S} {10,S} {11,S} {12,S} +5 *2 H 0 0 {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 *3 O 1 {3,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 *3 O 1 2 {3,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *3 C 1 0 {2,S} {7,S} {8,S} +4 C 0 0 {2,S} {9,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 *1 O 0 {2,S} {6,S} -6 *2 H 0 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 *1 O 0 2 {2,S} {6,S} +6 *2 H 0 0 {5,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} """, degeneracy = 6, kinetics = Arrhenius( @@ -1385,8 +1308,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -1401,70 +1322,67 @@ + InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 507, reactant1 = """ -1 *1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 *2 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 *1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 *2 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 C 1 0 {2,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 *3 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 *3 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {2,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 *1 C 0 {1,S} {6,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {3,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 *1 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {3,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 3, kinetics = Arrhenius( @@ -1475,8 +1393,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -1495,70 +1411,67 @@ for the reaction C3H6 + iso-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is in good agreement with this expression (within 10% over most of the valid temperature range). """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 508, reactant1 = """ -1 *1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 *2 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 *1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 *2 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 0 {1,S} {3,S} {5,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 *3 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 *3 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {2,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {5,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 *1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 3, kinetics = Arrhenius( @@ -1569,8 +1482,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -1589,70 +1500,67 @@ for the reaction C3H6 + tert-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is faster by as much as 10x over of the valid temperature range. """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 509, reactant1 = """ -1 *1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 *2 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 *1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 *2 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 *3 C 1 0 {2,S} {4,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 *3 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 *3 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {2,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 *1 C 0 {1,S} {5,S} {6,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {2,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 *1 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {2,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 3, kinetics = Arrhenius( @@ -1663,8 +1571,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -1679,70 +1585,67 @@ + InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 510, reactant1 = """ -1 *1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 *2 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 *1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 *2 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 *3 O 1 {3,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 *3 O 1 2 {3,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 *3 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 *3 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {2,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 *1 O 0 {2,S} {6,S} -6 *2 H 0 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 *1 O 0 2 {2,S} {6,S} +6 *2 H 0 0 {5,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} """, degeneracy = 3, kinetics = Arrhenius( @@ -1753,8 +1656,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -1769,68 +1670,65 @@ + InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 511, reactant1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 *2 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 *1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 C 1 0 {2,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 *3 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 *1 C 0 {1,S} {6,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {3,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 *1 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {3,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 6, kinetics = Arrhenius( @@ -1841,8 +1739,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -1861,68 +1757,65 @@ for the reaction C2H6 + iso-C4H9 = iso-C4H10 + C2H5. The new rate coefficient expression is faster by 10-100x over of the valid temperature range. """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 512, reactant1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {5,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 *1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 *3 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 0 {1,S} {3,S} {5,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product2 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 *2 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 *1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1933,8 +1826,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -1953,68 +1844,65 @@ for the reaction iso-C4H10 + C2H5 = C2H6 + tert-C4H9. The new rate coefficient expression is in good agreement with this expression (within a factor of 1.6 over the valid temperature range). """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 513, reactant1 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 *1 C 0 {1,S} {5,S} {6,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {2,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 *1 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {2,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 *3 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 *3 C 1 0 {2,S} {4,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product2 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 *2 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 *1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -2025,8 +1913,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2041,68 +1927,65 @@ + InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 514, reactant1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 *2 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 *1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 *3 O 1 {3,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 *3 O 1 2 {3,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 *3 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 *1 O 0 {2,S} {6,S} -6 *2 H 0 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 *1 O 0 2 {2,S} {6,S} +6 *2 H 0 0 {5,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} """, degeneracy = 6, kinetics = Arrhenius( @@ -2113,8 +1996,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2129,64 +2010,61 @@ + InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 515, reactant1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {5,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 *1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 *3 C 1 0 {2,D} {3,S} +2 C 0 0 {1,D} {4,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +5 H 0 0 {2,S} """, product1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 0 {1,S} {3,S} {5,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product2 = """ -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 *2 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2197,8 +2075,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2217,70 +2093,67 @@ for the reaction iso-C4H10 + C2H3 = C2H4 + tert-C4H9. The new rate coefficient is faster by 4-10x over the valid temperature range. """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 516, reactant1 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 *1 C 0 {1,S} {6,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {3,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 *1 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {3,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ -1 C 0 {2,D} {4,S} {5,S} -2 *3 C 1 {1,D} {3,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 *3 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {6,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 C 1 0 {2,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product2 = """ -1 C 0 {2,D} {5,S} {6,S} -2 *1 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 *2 H 0 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 *1 C 0 0 {1,D} {3,S} {4,S} +3 C 0 0 {2,S} {7,S} {8,S} {9,S} +4 *2 H 0 0 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 6, kinetics = Arrhenius( @@ -2291,8 +2164,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2307,70 +2178,67 @@ + InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 517, reactant1 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 *1 C 0 {1,S} {5,S} {6,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {2,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 *1 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {2,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ -1 C 0 {2,D} {4,S} {5,S} -2 *3 C 1 {1,D} {3,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 *3 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {6,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 *3 C 1 0 {2,S} {4,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product2 = """ -1 C 0 {2,D} {5,S} {6,S} -2 *1 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 *2 H 0 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 *1 C 0 0 {1,D} {3,S} {4,S} +3 C 0 0 {2,S} {7,S} {8,S} {9,S} +4 *2 H 0 0 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -2381,8 +2249,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2397,72 +2263,69 @@ + InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 518, reactant1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 *2 H 0 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 0 {2,S} {4,D} {10,S} +4 O 0 2 {3,D} +5 *2 H 0 0 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 C 1 0 {2,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product1 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 O 0 2 {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 *1 C 0 {1,S} {6,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {3,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 *1 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {3,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -2473,8 +2336,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2489,72 +2350,69 @@ + InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 519, reactant1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {5,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 *1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 O 0 2 {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 0 {1,S} {3,S} {5,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 *2 H 0 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 0 {2,S} {4,D} {10,S} +4 O 0 2 {3,D} +5 *2 H 0 0 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2565,8 +2423,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2581,72 +2437,69 @@ + InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 520, reactant1 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 *1 C 0 {1,S} {5,S} {6,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {2,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 *1 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {2,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 O 0 2 {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 *3 C 1 0 {2,S} {4,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 *2 H 0 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 0 {2,S} {4,D} {10,S} +4 O 0 2 {3,D} +5 *2 H 0 0 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -2657,8 +2510,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2673,52 +2524,49 @@ + InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 521, reactant1 = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 *1 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 C 0 {2,S} {11,S} {12,S} {13,S} -6 *2 H 0 {2,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 *1 C 0 0 {1,S} {3,S} {5,S} {6,S} +3 C 0 0 {2,S} {4,D} {10,S} +4 O 0 2 {3,D} +5 C 0 0 {2,S} {11,S} {12,S} {13,S} +6 *2 H 0 0 {2,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} """, reactant2 = """ -1 *3 H 1 +1 *3 H 1 0 """, product1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 0 {1,S} {3,S} {5,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 O 0 2 {3,D} +5 C 0 0 {2,S} {10,S} {11,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} """, product2 = """ -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} +1 *1 H 0 0 {2,S} +2 *2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2729,8 +2577,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2745,66 +2591,63 @@ + InChI=1/H2/h1H (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 522, reactant1 = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {5,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 *2 H 0 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,D} {6,S} {7,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *1 C 0 0 {2,S} {5,S} {8,S} {9,S} +4 C 0 0 {2,S} {10,S} {11,S} {12,S} +5 *2 H 0 0 {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 *3 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 *3 O 1 2 {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {4,S} +3 *3 C 1 0 {2,S} {7,S} {8,S} +4 C 0 0 {2,S} {9,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 *1 O 0 {3,S} {5,S} -5 *2 H 0 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,D} {9,S} +3 C 0 0 {2,D} {4,S} {10,S} +4 *1 O 0 2 {3,S} {5,S} +5 *2 H 0 0 {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 6, kinetics = Arrhenius( @@ -2815,8 +2658,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2831,54 +2672,51 @@ + InChI=1/C3H6O/c1-2-3-4/h2-4H,1H3/ (external symmetry number = 1, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 525, reactant1 = """ -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 *2 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,S} {11,S} {12,S} +5 *2 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ -1 *3 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 *3 C 1 0 {2,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {4,S} {8,S} +4 C 0 0 {3,S} {9,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 6, kinetics = Arrhenius( @@ -2889,8 +2727,6 @@ Tmin = (300,"K"), Tmax = (1500,"K"), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2905,54 +2741,51 @@ + H2O2 (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 527, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 0 {1,S} {3,D} +3 C 0 0 {2,D} {4,S} {8,S} +4 C 0 0 {3,S} {9,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,D} {5,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 *2 H 0 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 0 {1,S} {3,D} {5,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,S} {11,S} {12,S} +5 *2 H 0 0 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -2963,8 +2796,6 @@ Tmin = (300,"K"), Tmax = (1500,"K"), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -2981,54 +2812,51 @@ + HO2 (external symmetry number = 1, spin multiplicity = 2) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 529, reactant1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {11,S} {12,S} -5 *2 H 0 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 0 {2,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 *2 H 0 0 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 C 0 {3,D} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -3039,8 +2867,6 @@ Tmin = (300,"K"), Tmax = (1500,"K"), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -3057,54 +2883,51 @@ + H2O2 (external symmetry number = 2, spin multiplicity = 1) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 531, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 *3 C 1 {3,D} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,D} {10,S} +4 *3 C 1 0 {3,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 *1 C 0 {3,D} {5,S} {12,S} -5 *2 H 0 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,D} {11,S} +4 *1 C 0 0 {3,D} {5,S} {12,S} +5 *2 H 0 0 {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -3115,8 +2938,6 @@ Tmin = (300,"K"), Tmax = (1500,"K"), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -3133,56 +2954,53 @@ + HO2 (external symmetry number = 1, spin multiplicity = 2) """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 534, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {5,S} {12,S} -5 *3 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,D} {11,S} +4 C 0 0 {3,D} {5,S} {12,S} +5 *3 O 1 2 {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,D} {12,S} -4 C 0 {3,D} {5,S} {13,S} -5 *1 O 0 {4,S} {6,S} -6 *2 H 0 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {3,S} {10,S} {11,S} +3 C 0 0 {2,S} {4,D} {12,S} +4 C 0 0 {3,D} {5,S} {13,S} +5 *1 O 0 2 {4,S} {6,S} +6 *2 H 0 0 {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -3193,8 +3011,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = @@ -3216,44 +3032,41 @@ RMG previously estimated the kinetics of the titled reaction to be ~10^3 times faster than calculations of MHS. """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 536, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} +1 *3 O 1 2 {2,S} +2 O 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,S} {5,S} {6,S} +4 H 0 0 {3,S} +5 H 0 0 {3,S} +6 H 0 0 {3,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 *1 O 0 {2,S} {4,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 *2 H 0 {1,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 *1 O 0 2 {2,S} {4,S} +2 O 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {5,S} {6,S} {7,S} +4 *2 H 0 0 {1,S} +5 H 0 0 {3,S} +6 H 0 0 {3,S} +7 H 0 0 {3,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -3264,8 +3077,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = @@ -3287,60 +3098,57 @@ RMG previously estimated the kinetics of the titled reaction to be 1-3 orders of magnitude faster than calculations of MHS. """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 538, reactant1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {11,S} {12,S} -5 *2 H 0 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 0 {2,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 *2 H 0 0 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} +1 *3 O 1 2 {2,S} +2 O 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,S} {5,S} {6,S} +4 H 0 0 {3,S} +5 H 0 0 {3,S} +6 H 0 0 {3,S} """, product1 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 C 0 {3,D} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ -1 *1 O 0 {2,S} {4,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 *2 H 0 {1,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 *1 O 0 2 {2,S} {4,S} +2 O 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {5,S} {6,S} {7,S} +4 *2 H 0 0 {1,S} +5 H 0 0 {3,S} +6 H 0 0 {3,S} +7 H 0 0 {3,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -3351,8 +3159,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", longDesc = @@ -3383,48 +3189,45 @@ 1-butane to be faster than the primary carbon of propene, because the C-H bond strength should be weaker. So, this calculation is in reasonable agreement with the literature. """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 539, reactant1 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 *3 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 *3 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {2,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 *1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 *2 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 *1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 *2 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -3435,8 +3238,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = @@ -3458,56 +3259,53 @@ RMG previously estimated the kinetics of the titled reaction to be ~2 orders of magnitude faster than calculations of MHS. """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 540, reactant1 = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {4,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 *1 C 0 {2,S} {5,D} {6,S} -5 O 0 {4,D} -6 *2 H 0 {4,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 *1 C 0 0 {2,S} {5,D} {6,S} +5 O 0 2 {4,D} +6 *2 H 0 0 {4,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, reactant2 = """ -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ -1 C 0 {2,S} {3,S} {6,S} {7,S} -2 C 0 {1,S} {4,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 *3 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 *3 C 1 0 {2,S} {5,D} +5 O 0 2 {4,D} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, product2 = """ -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} +1 *1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 *2 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3518,8 +3316,6 @@ Tmin = (600,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", longDesc = @@ -3534,74 +3330,71 @@ The uncertainty in the E0 was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty in the A parameter was MRH guess. """, - history = [ - ("Thu Sep 8 09:54:43 2011","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 1002, reactant1 = """ -1 *1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {5,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 *1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 *2 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 *3 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 *3 C 1 0 {1,S} {3,S} {7,S} +3 C 0 0 {2,S} {8,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 0 {1,S} {3,S} {5,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, product2 = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *1 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 *2 H 0 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 *1 C 0 0 {1,S} {3,S} {4,S} {8,S} +3 C 0 0 {2,S} {9,S} {10,S} {11,S} +4 *2 H 0 0 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3612,8 +3405,6 @@ Tmin = (300,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = @@ -3632,48 +3423,45 @@ for the reaction iso-C4H10 + iso-C3H7 = C3H8 + tert-C4H9. The new rate coefficient expression is in good agreement with this expression (within a factor of 3.5 over the valid temperature range). """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( index = 1003, reactant1 = """ -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 *2 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 *1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 C 0 0 {2,S} {8,S} {9,S} {10,S} +5 *2 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {4,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ -1 *3 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 C 0 {2,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 *3 C 1 0 {2,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 C 0 0 {2,S} {7,S} {8,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} +8 H 0 0 {4,S} +9 H 0 0 {4,S} """, product2 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 O 0 2 {2,S} {3,S} +2 *2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 6, kinetics = Arrhenius( @@ -3684,8 +3472,6 @@ Tmin = (500,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = @@ -3702,54 +3488,51 @@ Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 DOI: 10.1039/C0CP02754E """, - history = [ - ("Wed Jun 14 13:17:47 2011","Connie Gao ","action","""connieg added this entry."""), - ], ) entry( index = 1004, reactant1 = """ -1 *1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 C 0 {2,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 *2 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 *1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 C 0 0 {2,S} {5,S} {9,S} {10,S} +5 C 0 0 {4,S} {11,S} {12,S} {13,S} +6 *2 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} """, reactant2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 C 0 {2,S} {5,S} {8,S} {9,S} -5 C 0 {4,S} {10,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 *3 C 1 0 {2,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 C 0 0 {2,S} {5,S} {8,S} {9,S} +5 C 0 0 {4,S} {10,S} {11,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {4,S} +9 H 0 0 {4,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} """, product2 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 O 0 2 {2,S} {3,S} +2 *2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 3, kinetics = Arrhenius( @@ -3760,8 +3543,6 @@ Tmin = (500,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = @@ -3778,54 +3559,51 @@ Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 DOI: 10.1039/C0CP02754E """, - history = [ - ("Wed Jun 14 13:17:47 2011","Connie Gao ","action","""connieg added this entry."""), - ], ) entry( index = 1005, reactant1 = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 *1 C 0 {2,S} {5,S} {6,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 *2 H 0 {4,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 *1 C 0 0 {2,S} {5,S} {6,S} {10,S} +5 C 0 0 {4,S} {11,S} {12,S} {13,S} +6 *2 H 0 0 {4,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} """, reactant2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 *3 C 1 {2,S} {5,S} {9,S} -5 C 0 {4,S} {10,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 *3 C 1 0 {2,S} {5,S} {9,S} +5 C 0 0 {4,S} {10,S} {11,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {4,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} """, product2 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 O 0 2 {2,S} {3,S} +2 *2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -3836,8 +3614,6 @@ Tmin = (500,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = @@ -3854,54 +3630,51 @@ Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 DOI: 10.1039/C0CP02754E """, - history = [ - ("Wed Jun 14 13:17:47 2011","Connie Gao ","action","""connieg added this entry."""), - ], ) entry( index = 1006, reactant1 = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 *1 C 0 {4,S} {6,S} {12,S} {13,S} -6 *2 H 0 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 C 0 0 {2,S} {5,S} {10,S} {11,S} +5 *1 C 0 0 {4,S} {6,S} {12,S} {13,S} +6 *2 H 0 0 {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} """, reactant2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 C 0 {2,S} {5,S} {9,S} {10,S} -5 *3 C 1 {4,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 C 0 0 {2,S} {5,S} {9,S} {10,S} +5 *3 C 1 0 {4,S} {11,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} """, product2 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 O 0 2 {2,S} {3,S} +2 *2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 3, kinetics = Arrhenius( @@ -3912,8 +3685,6 @@ Tmin = (500,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = @@ -3930,60 +3701,57 @@ Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 DOI: 10.1039/C0CP02754E """, - history = [ - ("Wed Jun 14 13:17:47 2011","Connie Gao ","action","""connieg added this entry."""), - ], ) entry( index = 1007, reactant1 = """ -1 *1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 C 0 {2,S} {5,S} {6,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 C 0 {4,S} {14,S} {15,S} {16,S} -7 *2 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 *1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 C 0 0 {2,S} {5,S} {6,S} {10,S} +5 C 0 0 {4,S} {11,S} {12,S} {13,S} +6 C 0 0 {4,S} {14,S} {15,S} {16,S} +7 *2 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, reactant2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {5,S} {6,D} -5 *3 C 1 {4,S} {14,S} {15,S} -6 O 0 {4,D} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {5,S} {6,D} +5 *3 C 1 0 {4,S} {14,S} {15,S} +6 O 0 2 {4,D} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, product2 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 O 0 2 {2,S} {3,S} +2 *2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 3, kinetics = Arrhenius( @@ -3994,8 +3762,6 @@ Tmin = (500,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = @@ -4012,60 +3778,57 @@ Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 DOI: 10.1039/C0CP02754E """, - history = [ - ("Wed Jun 14 13:17:47 2011","Connie Gao ","action","""connieg added this entry."""), - ], ) entry( index = 1008, reactant1 = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 *1 C 0 {2,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 C 0 {4,S} {14,S} {15,S} {16,S} -7 *2 H 0 {4,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {8,S} {9,S} {10,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 *1 C 0 0 {2,S} {5,S} {6,S} {7,S} +5 C 0 0 {4,S} {11,S} {12,S} {13,S} +6 C 0 0 {4,S} {14,S} {15,S} {16,S} +7 *2 H 0 0 {4,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, reactant2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ -1 C 0 {4,S} {7,S} {8,S} {9,S} -2 C 0 {4,S} {10,S} {11,S} {12,S} -3 C 0 {5,S} {13,S} {14,S} {15,S} -4 *3 C 1 {1,S} {2,S} {5,S} -5 C 0 {3,S} {4,S} {6,D} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {3,S} +1 C 0 0 {4,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {10,S} {11,S} {12,S} +3 C 0 0 {5,S} {13,S} {14,S} {15,S} +4 *3 C 1 0 {1,S} {2,S} {5,S} +5 C 0 0 {3,S} {4,S} {6,D} +6 O 0 2 {5,D} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} """, product2 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 O 0 2 {2,S} {3,S} +2 *2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4076,8 +3839,6 @@ Tmin = (500,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = @@ -4094,60 +3855,57 @@ Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 DOI: 10.1039/C0CP02754E """, - history = [ - ("Wed Jun 14 13:17:47 2011","Connie Gao ","action","""connieg added this entry."""), - ], ) entry( index = 1009, reactant1 = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 C 0 {2,S} {5,S} {6,S} {11,S} -5 C 0 {4,S} {12,S} {13,S} {14,S} -6 *1 C 0 {4,S} {7,S} {15,S} {16,S} -7 *2 H 0 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {8,S} {9,S} {10,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 C 0 0 {2,S} {5,S} {6,S} {11,S} +5 C 0 0 {4,S} {12,S} {13,S} {14,S} +6 *1 C 0 0 {4,S} {7,S} {15,S} {16,S} +7 *2 H 0 0 {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, reactant2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ -1 C 0 {2,S} {4,S} {5,S} {7,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {4,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {3,S} {6,D} -5 *3 C 1 {1,S} {14,S} {15,S} -6 O 0 {4,D} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {6,D} +5 *3 C 1 0 {1,S} {14,S} {15,S} +6 O 0 2 {4,D} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, product2 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 O 0 2 {2,S} {3,S} +2 *2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 6, kinetics = Arrhenius( @@ -4158,8 +3916,6 @@ Tmin = (500,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = @@ -4176,58 +3932,55 @@ Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 DOI: 10.1039/C0CP02754E """, - history = [ - ("Wed Jun 14 13:17:47 2011","Connie Gao ","action","""connieg added this entry."""), - ], ) entry( index = 1010, reactant1 = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {4,S} {9,S} {10,S} -3 *1 C 0 {1,S} {5,S} {6,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 *2 H 0 {3,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 *1 C 0 0 {1,S} {5,S} {6,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 *2 H 0 0 {3,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +1 *1 O 0 2 {2,S} {3,S} +2 *2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ -1 C 0 {2,S} {3,S} {6,S} {7,S} -2 C 0 {1,S} {4,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 *3 C 1 {2,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 *3 C 1 0 {2,S} {5,S} {13,S} +5 O 0 2 {4,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -4238,18 +3991,11 @@ Tmin = (700,"K"), Tmax = (2000,"K"), ), - reference = None, - referenceType = "", shortDesc = u"""Zador CCSD(T) calc""", longDesc = u""" Rate comes from quantum calculation by J. Zador at CCSD(T) level [ This rate was obtained by personal communication as of Sept 2012] """, - history = [ - ("Wed Sep 12 14:33:46 2012","Shamel Merchant ","action","""New entry. CCCCO + OH = CCC[CH]O + H2O"""), - ("Wed Sep 12 14:35:29 2012","Shamel Merchant ","action","""Changed degeneracy to 2"""), - ("Wed Nov 7 17:13:14 2012","Connie Gao ","action","""Updated temperature range."""), - ], ) diff --git a/input/kinetics/families/Intra_Diels_alder/depository.py b/input/kinetics/families/Intra_Diels_alder/depository.py new file mode 100644 index 0000000000..7af9409903 --- /dev/null +++ b/input/kinetics/families/Intra_Diels_alder/depository.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_Diels_alder/depository" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/Intra_Diels_alder/groups.py b/input/kinetics/families/Intra_Diels_alder/groups.py new file mode 100644 index 0000000000..ecf55c7810 --- /dev/null +++ b/input/kinetics/families/Intra_Diels_alder/groups.py @@ -0,0 +1,162 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_Diels_alder/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["cyclohexene"], products=["open"], ownReverse=False) + +reverse = "ringopening" + +recipe(actions=[ + ['CHANGE_BOND', '*1', '1', '*2'], + ['CHANGE_BOND', '*3', '1', '*4'], + ['CHANGE_BOND', '*2', '-1', '*3'], + ['CHANGE_BOND', '*5', '1', '*6'], + ['BREAK_BOND', '*1', 'S', '*6'], + ['BREAK_BOND', '*4', 'S', '*5'], +]) + +entry( + index = 1, + label = "cyclohexene", + group = "OR{cyclohexene_1inring, cyclohexene_2inring, cyclohexene_3inring, cyclohexene_4inring}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "cyclohexene_1inring", + group = +""" +1 *1 R!H 0 {2,S} {6,S} +2 *2 R!H 0 {1,S} {3,D} +3 *3 R!H 0 {2,D} {4,S} +4 *4 R!H 0 {3,S} {5,S} {7,S} +5 *5 R!H 0 {4,S} {6,S} {7,S} +6 *6 R!H 0 {1,S} {5,S} +7 R!H 0 {4,S} {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "cyclohexene_2inring", + group = +""" +1 *1 R!H 0 {2,S} {6,S} +2 *2 R!H 0 {1,S} {3,D} +3 *3 R!H 0 {2,D} {4,S} +4 *4 R!H 0 {3,S} {5,S} {7,S} +5 *5 R!H 0 {4,S} {6,S} {8,S} +6 *6 R!H 0 {1,S} {5,S} +7 R!H 0 {4,S} {8,{S,D}} +8 R!H 0 {5,S} {7,{S,D}} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "cyclohexene_3inring", + group = +""" +1 *1 R!H 0 {2,S} {6,S} +2 *2 R!H 0 {1,S} {3,D} +3 *3 R!H 0 {2,D} {4,S} +4 *4 R!H 0 {3,S} {5,S} {7,S} +5 *5 R!H 0 {4,S} {6,S} {9,S} +6 *6 R!H 0 {1,S} {5,S} +7 R!H 0 {4,S} {8,{S,D}} +8 R!H 0 {7,{S,D}} {9,{S,D}} +9 R!H 0 {5,S} {8,{S,D}} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "cyclohexene_4inring", + group = +""" +1 *1 R!H 0 {2,S} {6,S} +2 *2 R!H 0 {1,S} {3,D} +3 *3 R!H 0 {2,D} {4,S} +4 *4 R!H 0 {3,S} {5,S} {7,S} +5 *5 R!H 0 {4,S} {6,S} {10,S} +6 *6 R!H 0 {1,S} {5,S} +7 R!H 0 {4,S} {8,{S,D}} +8 R!H 0 {7,{S,D}} {9,{S,D}} +9 R!H 0 {8,{S,D}} {10,{S,D}} +10 R!H 0 {5,S} {9,{S,D}} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +tree( +""" +L1: cyclohexene + L2: cyclohexene_1inring + L2: cyclohexene_2inring + L2: cyclohexene_3inring + L2: cyclohexene_4inring +""" +) + +forbidden( + label = "two5rings", + group = +""" +1 C 0 {2,S} {4,S} {5,S} {10,S} +2 *4 C 0 {1,S} {3,S} {16,S} +3 *3 C 0 {2,S} {6,S} {11,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {3,S} +7 *1 C 0 {8,S} {11,S} {12,S} +8 *6 C 0 {7,S} {9,S} {13,S} +9 *5 C 0 {8,S} {10,S} {14,S} +10 C 0 {1,S} {9,S} {11,S} {15,S} +11 *2 C 0 {3,D} {7,S} {10,S} +12 H 0 {7,S} +13 H 0 {8,S} +14 H 0 {9,S} +15 H 0 {10,S} +16 H 0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + diff --git a/input/kinetics/families/Intra_Diels_alder/rules.py b/input/kinetics/families/Intra_Diels_alder/rules.py new file mode 100644 index 0000000000..c3df996976 --- /dev/null +++ b/input/kinetics/families/Intra_Diels_alder/rules.py @@ -0,0 +1,28 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_Diels_alder/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 1, + label = "cyclohexene", + group1 = "OR{cyclohexene_1inring, cyclohexene_2inring, cyclohexene_3inring, cyclohexene_4inring}", + kinetics = ArrheniusEP( + A = (12400000000.0, 's^-1'), + n = 1.27, + alpha = 0, + E0 = (65.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""A. G. Vandeputte, value for ring opening JP10=""", + longDesc = +u""" + +""", +) + diff --git a/input/kinetics/families/Intra_Diels_alder/training.py b/input/kinetics/families/Intra_Diels_alder/training.py new file mode 100644 index 0000000000..3db1ef27c3 --- /dev/null +++ b/input/kinetics/families/Intra_Diels_alder/training.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_Diels_alder/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" diff --git a/input/kinetics/families/Intra_Disproportionation/NIST.py b/input/kinetics/families/Intra_Disproportionation/NIST.py index 64e52ed12f..f8f206577c 100644 --- a/input/kinetics/families/Intra_Disproportionation/NIST.py +++ b/input/kinetics/families/Intra_Disproportionation/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Intra_Disproportionation/depository.py b/input/kinetics/families/Intra_Disproportionation/depository.py index 2e4d941b8d..def74091b3 100644 --- a/input/kinetics/families/Intra_Disproportionation/depository.py +++ b/input/kinetics/families/Intra_Disproportionation/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Intra_Disproportionation/groups.py b/input/kinetics/families/Intra_Disproportionation/groups.py index 93a62a3673..bf638af7bd 100644 --- a/input/kinetics/families/Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Intra_Disproportionation/groups.py @@ -7,7 +7,7 @@ """ -template(reactants=["Y_birad"], products=["Y"], ownReverse=False) +template(reactants=["Rn"], products=["Y"], ownReverse=False) reverse = "BiradFromMultipleBond" @@ -21,19 +21,14 @@ entry( index = 1, - label = "Y_birad", - group = "OR{Y_biCyc3, Y_biCyc4, Y_biCyc5, Y_biCyc6, Y_biCyc7}", + label = "Rn", + group = "OR{R3, R4, R5, R6, R7}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44,16 +39,11 @@ 1 *1 R!H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61,284 +51,383 @@ label = "XH_Rrad", group = """ -1 *2 R!H 0 {2,{S,D}} {3,S} -2 *3 R!H 1 {1,{S,D}} -3 *4 H 0 {1,S} +1 *3 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 4, - label = "Y_biCyc3", - group = -""" -1 *1 R!H 1 {2,{S,D,B}} -2 *2 R!H 0 {1,{S,D,B}} {3,{S,D}} {4,S} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} -""", + label = "R3", + group = "OR{R3radEndo, R3radExo}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 5, - label = "Y_biCyc4", + label = "R3radEndo", group = """ -1 *1 R!H 1 {5,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} {5,{S,D,B}} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} -5 R!H 0 {1,{S,D,B,T}} {2,{S,D,B}} +1 *1 R!H 1 {2,{S,D,B,T}} +2 *3 R!H 1 {1,{S,D,B,T}} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *4 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 6, - label = "Y_biCyc5", - group = "OR{Y_biCyc5radEndo, Y_biCyc5radExo}", + label = "R3radExo", + group = +""" +1 *1 R!H 1 {2,{S,D,B,T}} +2 R!H 0 {1,{S,D,B,T}} {3,{S,D,B}} +3 *2 R!H 0 {2,{S,D,B}} {4,S} {5,S} +4 *3 R!H 1 {3,S} +5 *4 H 0 {3,S} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 7, - label = "Y_biCyc6", - group = "OR{Y_biCyc6radEndo, Y_biCyc6radExo}", + label = "R4", + group = "OR{R4radEndo, R4radExo}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 8, - label = "Y_biCyc7", - group = "OR{Y_biCyc7radEndo, Y_biCyc7radExo}", + label = "R4radEndo", + group = +""" +1 *1 R!H 1 {2,{S,D,B,T}} +2 R!H 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 *3 R!H 1 {2,{S,D,B,T}} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *4 H 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "R4radExo", + group = +""" +1 *1 R!H 1 {2,{S,D,B,T}} +2 R!H 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 R!H 0 {2,{S,D,B,T}} {4,{S,D,B}} +4 *2 R!H 0 {3,{S,D,B}} {5,S} {6,S} +5 *3 R!H 1 {4,S} +6 *4 H 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "R5", + group = "OR{R5radEndo, R5radExo}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Y_biCyc5radEndo", + index = 11, + label = "R5radEndo", group = """ -1 *1 R!H 1 {5,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} -3 *3 R!H 1 {2,{S,D}} {5,{S,D,B}} -4 *4 H 0 {2,S} -5 R!H 0 {1,{S,D,B,T}} {3,{S,D,B}} +1 *1 R!H 1 {2,{S,D,B,T}} +2 R!H 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 R!H 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 *3 R!H 1 {3,{S,D,B,T}} {5,S} +5 *2 R!H 0 {4,S} {6,S} +6 *4 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Y_biCyc5radExo", + index = 12, + label = "R5radExo", group = """ -1 *1 R!H 1 {5,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} {6,{S,D,B}} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} -5 R!H 0 {1,{S,D,B,T}} {6,{S,D,B,T}} -6 R!H 0 {2,{S,D,B}} {5,{S,D,B,T}} +1 *1 R!H 1 {2,{S,D,B,T}} +2 R!H 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 R!H 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 R!H 0 {3,{S,D,B,T}} {5,{S,D,B}} +5 *2 R!H 0 {4,{S,D,B}} {6,S} {7,S} +6 *3 R!H 1 {5,S} +7 *4 H 0 {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + """, +) + +entry( + index = 13, + label = "R6", + group = "OR{R6radEndo, R6radExo}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Y_biCyc6radEndo", + index = 14, + label = "R6radEndo", group = """ -1 *1 R!H 1 {6,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} -3 *3 R!H 1 {2,{S,D}} {5,{S,D,B}} -4 *4 H 0 {2,S} -5 R!H 0 {3,{S,D,B}} {6,{S,D,B,T}} -6 R!H 0 {1,{S,D,B,T}} {5,{S,D,B,T}} +1 *1 R!H 1 {2,{S,D,B,T}} +2 R!H 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 R!H 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 R!H 0 {3,{S,D,B,T}} {5,{S,D,B,T}} +5 *3 R!H 1 {4,{S,D,B,T}} {6,S} +6 *2 R!H 0 {5,S} {7,S} +7 *4 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Y_biCyc6radExo", + index = 15, + label = "R6radExo", group = """ -1 *1 R!H 1 {5,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} {6,{S,D,B}} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} -5 R!H 0 {1,{S,D,B,T}} {7,{S,D,B,T}} -6 R!H 0 {2,{S,D,B}} {7,{S,D,B,T}} -7 R!H 0 {5,{S,D,B,T}} {6,{S,D,B,T}} +1 *1 R!H 1 {2,{S,D,B,T}} +2 R!H 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 R!H 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 R!H 0 {3,{S,D,B,T}} {5,{S,D,B,T}} +5 R!H 0 {4,{S,D,B,T}} {6,{S,D,B}} +6 *2 R!H 0 {5,{S,D,B}} {7,S} {8,S} +7 *3 R!H 1 {6,S} +8 *4 H 0 {6,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + """, +) + +entry( + index = 16, + label = "R7", + group = "OR{R7radEndo, R7radExo}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Y_biCyc7radEndo", + index = 17, + label = "R7radEndo", group = """ -1 *1 R!H 1 {6,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} -3 *3 R!H 1 {2,{S,D}} {5,{S,D,B}} -4 *4 H 0 {2,S} -5 R!H 0 {3,{S,D,B}} {7,{S,D,B,T}} -6 R!H 0 {1,{S,D,B,T}} {7,{S,D,B,T}} -7 R!H 0 {5,{S,D,B,T}} {6,{S,D,B,T}} +1 *1 R!H 1 {2,{S,D,B,T}} +2 R!H 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 R!H 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 R!H 0 {3,{S,D,B,T}} {5,{S,D,B,T}} +5 R!H 0 {4,{S,D,B,T}} {6,{S,D,B,T}} +6 *3 R!H 1 {5,{S,D,B,T}} {7,S} +7 *2 R!H 0 {6,S} {8,S} +8 *4 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Y_biCyc7radExo", + index = 18, + label = "R7radExo", group = """ -1 *1 R!H 1 {5,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} {6,{S,D,B}} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} -5 R!H 0 {1,{S,D,B,T}} {7,{S,D,B,T}} -6 R!H 0 {2,{S,D,B}} {8,{S,D,B,T}} -7 R!H 0 {5,{S,D,B,T}} {8,{S,D,B,T}} -8 R!H 0 {6,{S,D,B,T}} {7,{S,D,B,T}} +1 *1 R!H 1 {2,{S,D,B,T}} +2 R!H 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 R!H 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 R!H 0 {3,{S,D,B,T}} {5,{S,D,B,T}} +5 R!H 0 {4,{S,D,B,T}} {6,{S,D,B,T}} +6 R!H 0 {5,{S,D,B,T}} {7,{S,D,B}} +7 *2 R!H 0 {6,{S,D,B}} {8,S} {9,S} +8 *3 R!H 1 {7,S} +9 *4 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( """ -L1: Y_birad - L2: Y_biCyc3 - L2: Y_biCyc4 - L2: Y_biCyc5 - L2: Y_biCyc6 - L2: Y_biCyc7 +L1: Rn + L2: R3 + L3: R3radEndo + L3: R3radExo + L2: R4 + L3: R4radEndo + L3: R4radExo + L2: R5 + L3: R5radEndo + L3: R5radExo + L2: R6 + L3: R6radEndo + L3: R6radExo + L2: R7 + L3: R7radEndo + L3: R7radExo L1: Y_rad L1: XH_Rrad """ ) +forbidden( + label = "fused5rings_1", + group = +""" +1 C 1 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {8,S} +5 C 0 {1,S} {4,S} {6,S} +6 C 1 {5,S} {7,S} +7 C 0 {6,S} {8,S} +8 C 0 {4,S} {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused5rings_2", + group = +""" +1 C 1 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {8,S} +5 C 0 {1,S} {4,S} {6,S} +6 C 0 {5,S} {7,S} +7 C 1 {6,S} {8,S} +8 C 0 {4,S} {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused5rings_3", + group = +""" +1 C 1 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {8,S} +5 C 0 {1,S} {4,S} {6,S} +6 C 0 {5,S} {7,S} +7 C 0 {6,S} {8,S} +8 C 1 {4,S} {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused5rings_4", + group = +""" +1 C 0 {2,S} {5,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {8,S} +5 C 0 {1,S} {4,S} {6,S} +6 C 0 {5,S} {7,S} +7 C 1 {6,S} {8,S} +8 C 0 {4,S} {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + diff --git a/input/kinetics/families/Intra_Disproportionation/rules.py b/input/kinetics/families/Intra_Disproportionation/rules.py index e530858739..5705d6e527 100644 --- a/input/kinetics/families/Intra_Disproportionation/rules.py +++ b/input/kinetics/families/Intra_Disproportionation/rules.py @@ -6,193 +6,153 @@ longDesc = u""" """ -recommended = True - entry( index = 1, - label = "Y_biCyc3;Y_rad;XH_Rrad", - group1 = -""" -1 *1 R!H 1 {2,{S,D,B}} -2 *2 R!H 0 {1,{S,D,B}} {3,{S,D}} {4,S} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} -""", + label = "R3;Y_rad;XH_Rrad", + group1 = "OR{R3radEndo, R3radExo}", group2 = """ 1 *1 R!H 1 """, group3 = """ -1 *2 R!H 0 {2,{S,D}} {3,S} -2 *3 R!H 1 {1,{S,D}} -3 *4 H 0 {1,S} +1 *3 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *4 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (56600000000.0, 's^-1'), - n = 1, + A = (162000000000.0, 's^-1'), + n = -0.305, alpha = 0, - E0 = (9.5, 'kcal/mol'), + E0 = (2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 2, - label = "Y_biCyc4;Y_rad;XH_Rrad", - group1 = -""" -1 *1 R!H 1 {5,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} {5,{S,D,B}} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} -5 R!H 0 {1,{S,D,B,T}} {2,{S,D,B}} -""", + label = "R4;Y_rad;XH_Rrad", + group1 = "OR{R4radEndo, R4radExo}", group2 = """ 1 *1 R!H 1 """, group3 = """ -1 *2 R!H 0 {2,{S,D}} {3,S} -2 *3 R!H 1 {1,{S,D}} -3 *4 H 0 {1,S} +1 *3 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *4 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (56600000000.0, 's^-1'), - n = 1, + A = (776000000.0, 's^-1'), + n = 0.311, alpha = 0, - E0 = (16.3, 'kcal/mol'), + E0 = (2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 3, - label = "Y_biCyc5;Y_rad;XH_Rrad", - group1 = "OR{Y_biCyc5radEndo, Y_biCyc5radExo}", + label = "R5;Y_rad;XH_Rrad", + group1 = "OR{R5radEndo, R5radExo}", group2 = """ 1 *1 R!H 1 """, group3 = """ -1 *2 R!H 0 {2,{S,D}} {3,S} -2 *3 R!H 1 {1,{S,D}} -3 *4 H 0 {1,S} +1 *3 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *4 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (56600000000.0, 's^-1'), - n = 1, + A = (3210000000.0, 's^-1'), + n = 0.137, alpha = 0, - E0 = (7.75, 'kcal/mol'), + E0 = (2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 4, - label = "Y_biCyc6;Y_rad;XH_Rrad", - group1 = "OR{Y_biCyc6radEndo, Y_biCyc6radExo}", + label = "R6;Y_rad;XH_Rrad", + group1 = "OR{R6radEndo, R6radExo}", group2 = """ 1 *1 R!H 1 """, group3 = """ -1 *2 R!H 0 {2,{S,D}} {3,S} -2 *3 R!H 1 {1,{S,D}} -3 *4 H 0 {1,S} +1 *3 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *4 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (56600000000.0, 's^-1'), - n = 1, + A = (3210000000.0, 's^-1'), + n = 0.137, alpha = 0, - E0 = (3.85, 'kcal/mol'), + E0 = (2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 5, - label = "Y_biCyc7;Y_rad;XH_Rrad", - group1 = "OR{Y_biCyc7radEndo, Y_biCyc7radExo}", + label = "R7;Y_rad;XH_Rrad", + group1 = "OR{R7radEndo, R7radExo}", group2 = """ 1 *1 R!H 1 """, group3 = """ -1 *2 R!H 0 {2,{S,D}} {3,S} -2 *3 R!H 1 {1,{S,D}} -3 *4 H 0 {1,S} +1 *3 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *4 H 0 {2,S} """, kinetics = ArrheniusEP( - A = (56600000000.0, 's^-1'), - n = 1, + A = (3210000000.0, 's^-1'), + n = 0.137, alpha = 0, - E0 = (7.75, 'kcal/mol'), + E0 = (2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/Intra_Disproportionation/training.py b/input/kinetics/families/Intra_Disproportionation/training.py index 787625097f..ac38c6f000 100644 --- a/input/kinetics/families/Intra_Disproportionation/training.py +++ b/input/kinetics/families/Intra_Disproportionation/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/.DS_Store b/input/kinetics/families/Intra_RH_Add_Endocyclic/.DS_Store new file mode 100644 index 0000000000..5008ddfcf5 Binary files /dev/null and b/input/kinetics/families/Intra_RH_Add_Endocyclic/.DS_Store differ diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/NIST.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/NIST.py new file mode 100644 index 0000000000..0bb4f683cb --- /dev/null +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/NIST.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_RH_Add_Endocyclic/NIST" +shortDesc = u"" +longDesc = u""" + +""" +recommended = False + diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/depository.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/depository.py new file mode 100644 index 0000000000..0f0ca086bf --- /dev/null +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/depository.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_RH_Add_Endocyclic/depository" +shortDesc = u"" +longDesc = u""" + +""" +recommended = False + diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py new file mode 100644 index 0000000000..10f2069174 --- /dev/null +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py @@ -0,0 +1,2176 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_RH_Add_Endocyclic/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["Rn"], products=["RnCycle"], ownReverse=False) + +reverse = "Ring_Open+H_Migration" + +recipe(actions=[ + ['BREAK_BOND', '*1', 'S', '*4'], + ['FORM_BOND', '*1', 'S', '*3'], + ['FORM_BOND', '*2', 'S', '*4'], + ['CHANGE_BOND', '*2', '-1', '*3'], +]) + + +entry( + index = 1, + label = "Rn", + group = "OR{R4, R5, R6, R7}", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + + +) + + +entry( + index = 2, + label = "multiplebond_intra", + group = +""" +1 *2 C 0 {2,D} +2 *3 C 0 {1,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 3, + label = "RHadd_intra", + group = +""" +1 *1 R!H 0 {2,S} +2 *4 H 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 4, + label = "R4", + group = +""" +1 *1 R!H 0 {2,S} {3,{S,D,T,B}} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,{S,D,T,B}} {4,S} +4 *2 C 0 {3,S} {5,D} +5 *3 C 0 {4,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 5, + label = "R4_S", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *2 C 0 {3,S} {5,D} +5 *3 C 0 {4,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 8, + label = "R4_D", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *2 C 0 {3,S} {5,D} +5 *3 C 0 {4,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 11, + label = "R4_T", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *2 C 0 {3,S} {5,D} +5 *3 C 0 {4,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + +entry( + index = 14, + label = "R4_B", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *2 C 0 {3,S} {5,D} +5 *3 C 0 {4,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + +entry( + index = 17, + label = "R5", + group = "OR{R5_SS, R5_SD, R5_DS, R5_ST, R5_TS, R5_SB, R5_BS}", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + +entry( + index = 18, + label = "R5_SS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 C 0 {4,S} {6,D} +6 *3 C 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + +entry( + index = 20, + label = "R5_SD", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,D} +4 *6 R!H 0 {3,D} {5,S} +5 *2 C 0 {4,S} {6,D} +6 *3 C 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 23, + label = "R5_DS", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 C 0 {4,S} {6,D} +6 *3 C 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 26, + label = "R5_ST", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,S} {4,T} +4 *6 Ct 0 {3,T} {5,S} +5 *2 C 0 {4,S} {6,D} +6 *3 C 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 29, + label = "R5_TS", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 C 0 {4,S} {6,D} +6 *3 C 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + +entry( + index = 32, + label = "R5_SB", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *2 C 0 {4,S} {6,D} +6 *3 C 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 35, + label = "R5_BS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 C 0 {4,S} {6,D} +6 *3 C 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + +entry( + index = 38, + label = "R6", + group = "OR{R6_RSR, R6_SMS, R6_SBB, R6_BBS}", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 39, + label = "R6_RSR", + group = +""" +1 *1 R!H 0 {2,S} {3,{S,D,T,B}} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,{S,D,T,B}} {4,S} +4 *6 R!H 0 {3,S} {5,{S,D,T,B}} +5 *7 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 40, + label = "R6_SSR", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,{S,D,T,B}} +5 *7 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 41, + label = "R6_SSS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 44, + label = "R6_SSM", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{S,D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 47, + label = "R6_DSR", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,{S,D,T,B}} +5 *7 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 48, + label = "R6_DSS", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + +entry( + index = 51, + label = "R6_DSM", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 54, + label = "R6_TSR", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,{S,D,T,B}} +5 *7 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 55, + label = "R6_TSS", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + +entry( + index = 58, + label = "R6_TSM", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + +entry( + index = 61, + label = "R6_BSR", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,{S,D,T,B}} +5 *7 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 62, + label = "R6_BSS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 65, + label = "R6_BSM", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + +entry( + index = 68, + label = "R6_SMS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 71, + label = "R6_SBB", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cbf 0 {3,B} {5,B} +5 *7 Cb 0 {4,B} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +entry( + index = 74, + label = "R6_BBS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + +entry( + index = 77, + label = "R7", + group = "OR{R7_RSSR, R7_RSMS, R7_SMSR, R7_BBSR, R7_RSBB, R7_SBBS}", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 78, + label = "R7_RSSR", + group = +""" +1 *1 R!H 0 {2,S} {3,{S,D,T,B}} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,{S,D,T,B}} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 79, + label = "R7_SSSR", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 80, + label = "R7_SSSS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + +entry( + index = 83, + label = "R7_SSSM", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 86, + label = "R7_DSSR", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 87, + label = "R7_DSSS", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 90, + label = "R7_DSSM", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 93, + label = "R7_TSSR", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 94, + label = "R7_TSSS", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 97, + label = "R7_TSSM", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + + +entry( + index = 197, + label = "R7_BSSR", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 196, + label = "R7_BSSS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 103, + label = "R7_BSSM", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 106, + label = "R7_RSMS", + group = +""" +1 *1 R!H 0 {2,S} {3,{S,D,T,B}} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,{S,D,T,B}} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 107, + label = "R7_SSMS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 110, + label = "R7_DSMS", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 113, + label = "R7_TSMS", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 116, + label = "R7_BSMS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 119, + label = "R7_SMSR", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 120, + label = "R7_SMSS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 123, + label = "R7_SMSM", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + +entry( + index = 126, + label = "R7_BBSR", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 127, + label = "R7_BBSS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + +entry( + index = 130, + label = "R7_BBSM", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + +entry( + index = 133, + label = "R7_RSBB", + group = +""" +1 *1 R!H 0 {2,S} {3,{S,D,T,B}} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,{S,D,T,B}} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 134, + label = "R7_SSBB", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 137, + label = "R7_DSBB", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 140, + label = "R7_TSBB", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 143, + label = "R7_BSBB", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 146, + label = "R7_SBBS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cbf 0 {3,B} {5,B} +5 *8 Cb 0 {4,B} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,D} +8 *3 C 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + +entry( + index = 196, + label = "doublebond_intra", + group = +""" +1 *2 C 0 {2,D} +2 *3 C 0 {1,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + + + + + + +entry( + index = 149, + label = "doublebond_intra_2H", + group = +""" +1 *2 C 0 {2,D} +2 *3 C 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 150, + label = "doublebond_intra_2H_pri", + group = +""" +1 *2 C 0 {2,D} {3,S} +2 *3 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 151, + label = "doublebond_intra_2H_secNd", + group = +""" +1 *2 C 0 {2,D} {3,S} +2 *3 C 0 {1,D} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 152, + label = "doublebond_intra_2H_secDe", + group = +""" +1 *2 C 0 {2,D} {3,S} +2 *3 C 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 198, + label = "radadd_intra", + group = +""" +1 *1 R!H 0 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 180, + label = "radadd_intra_cs", + group = +""" +1 *1 Cs 0 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 181, + label = "radadd_intra_cs2H", + group = +""" +1 *1 Cs 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 182, + label = "radadd_intra_csHNd", + group = +""" +1 *1 Cs 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 183, + label = "radadd_intra_csHDe", + group = +""" +1 *1 Cs 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 184, + label = "radadd_intra_csNdNd", + group = +""" +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 185, + label = "radadd_intra_csNdDe", + group = +""" +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 186, + label = "radadd_intra_csDeDe", + group = +""" +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 187, + label = "radadd_intra_O", + group = +""" +1 *1 O 0 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 188, + label = "radadd_intra_Cb", + group = +""" +1 *1 Cb 0 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 189, + label = "radadd_intra_cdsingle", + group = +""" +1 *1 Cd 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 R 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 190, + label = "radadd_intra_cdsingleH", + group = +""" +1 *1 Cd 0 {2,S} +2 *2 H 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 191, + label = "radadd_intra_cdsingleNd", + group = +""" +1 *1 Cd 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 192, + label = "radadd_intra_cdsingleDe", + group = +""" +1 *1 Cd 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 193, + label = "radadd_intra_cddouble", + group = +""" +1 *1 Cd 0 {3,D} {2,S} +2 *2 H 0 {1,S} +3 Cd 0 {1,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 194, + label = "radadd_intra_CO", + group = +""" +1 *1 CO 0 {3,D} {2,S} +2 *2 H 0 {1,S} +3 O 0 {1,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 195, + label = "radadd_intra_Ct", + group = +""" +1 *1 Ct 0 {3,T} {2,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +tree( +""" +L1: Rn + L2: R4 + L3: R4_S + L3: R4_D + L3: R4_T + L3: R4_B + L2: R5 + L3: R5_SS + L3: R5_SD + L3: R5_DS + L3: R5_ST + L3: R5_TS + L3: R5_SB + L3: R5_BS + L2: R6 + L3: R6_RSR + L4: R6_SSR + L5: R6_SSS + L5: R6_SSM + L4: R6_DSR + L5: R6_DSS + L5: R6_DSM + L4: R6_TSR + L5: R6_TSS + L5: R6_TSM + L4: R6_BSR + L5: R6_BSS + L5: R6_BSM + L3: R6_SMS + L3: R6_SBB + L3: R6_BBS + L2: R7 + L3: R7_RSSR + L4: R7_SSSR + L5: R7_SSSS + L5: R7_SSSM + L4: R7_DSSR + L5: R7_DSSS + L5: R7_DSSM + L4: R7_TSSR + L5: R7_TSSS + L5: R7_TSSM + L4: R7_BSSR + L5: R7_BSSS + L5: R7_BSSM + L3: R7_RSMS + L4: R7_SSMS + L4: R7_DSMS + L4: R7_TSMS + L4: R7_BSMS + L3: R7_SMSR + L4: R7_SMSS + L4: R7_SMSM + L3: R7_BBSR + L4: R7_BBSS + L4: R7_BBSM + L3: R7_RSBB + L4: R7_SSBB + L4: R7_DSBB + L4: R7_TSBB + L4: R7_BSBB + L3: R7_SBBS +L1: multiplebond_intra + L2: doublebond_intra + L3: doublebond_intra_2H + L4: doublebond_intra_2H_pri + L4: doublebond_intra_2H_secNd + L4: doublebond_intra_2H_secDe +L1: radadd_intra + L2: radadd_intra_cs + L3: radadd_intra_cs2H + L3: radadd_intra_csHNd + L3: radadd_intra_csHDe + L3: radadd_intra_csNdNd + L3: radadd_intra_csNdDe + L3: radadd_intra_csDeDe + L2: radadd_intra_O + L2: radadd_intra_Cb + L2: radadd_intra_cdsingle + L3: radadd_intra_cdsingleH + L3: radadd_intra_cdsingleNd + L3: radadd_intra_cdsingleDe + L2: radadd_intra_cddouble + L2: radadd_intra_CO + L2: radadd_intra_Ct + +""" +) diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/rules.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/rules.py new file mode 100644 index 0000000000..7171a0d91f --- /dev/null +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/rules.py @@ -0,0 +1,88 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_RH_Add_Endocyclic/rules" +shortDesc = u"" +longDesc = u""" +General comments go at the top of the file, + +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') +""" +recommended = True + +entry( + index = 807, + label = "Rn;multiplebond_intra;radadd_intra", + group1 = "OR{R4, R5, R6, R7}", + group2 = +""" +1 *2 C 0 {2,D} +2 *3 C 0 {1,D} +""", + group3 = +""" +1 *1 R!H 0 +""", + kinetics = ArrheniusEP( + A = (10000000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 0, + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 808, + label = "R6_SSS;double_bond_intra_Nd;radadd_intra_O", + group1 = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,D} +7 *3 C 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +""", + group3 = +""" +1 *1 O 0 +""", + kinetics = ArrheniusEP( + A = (25100000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (712.9536, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/training.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/training.py new file mode 100644 index 0000000000..ae2d1ea380 --- /dev/null +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/training.py @@ -0,0 +1,11 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_RH_Add_Endocyclic/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" +recommended = True + diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/.DS_Store b/input/kinetics/families/Intra_RH_Add_Exocyclic/.DS_Store new file mode 100644 index 0000000000..5008ddfcf5 Binary files /dev/null and b/input/kinetics/families/Intra_RH_Add_Exocyclic/.DS_Store differ diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/NIST.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/NIST.py new file mode 100644 index 0000000000..43fb831b19 --- /dev/null +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/NIST.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_RH_Add_Exocyclic/NIST" +shortDesc = u"" +longDesc = u""" + +""" +recommended = False + diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/depository.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/depository.py new file mode 100644 index 0000000000..2c7ae6f9c7 --- /dev/null +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/depository.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_RH_Add_Exocyclic/depository" +shortDesc = u"" +longDesc = u""" + +""" +recommended = False + diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py new file mode 100644 index 0000000000..f2c224e38a --- /dev/null +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py @@ -0,0 +1,4334 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_RH_Add_Exocyclic/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["Rn"], products=["RnCycle"], ownReverse=False) + +reverse = "Ring_Open+H_Migration" + +recipe(actions=[ + ['BREAK_BOND', '*1', 'S', '*4'], + ['FORM_BOND', '*1', 'S', '*2'], + ['FORM_BOND', '*3', 'S', '*4'], + ['CHANGE_BOND', '*2', '-1', '*3'], +]) + +entry( + index = 1, + label = "Rn", + group = "OR{R4, R5, R6, R7}", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + + +) + + +entry( + index = 2, + label = "multiplebond_intra", + group = +""" +1 *2 C 0 {2,{D,T}} +2 *3 {C,O} 0 {1,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 3, + label = "RHadd_intra", + group = +""" +1 *1 R!H 0 {2,S} +2 *4 H 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 4, + label = "R4", + group = +""" +1 *1 R!H 0 {2,S} {3,{S,D,T,B}} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,{S,D,T,B}} {4,S} +4 *2 C 0 {3,S} {5,{D,T}} +5 *3 {C,O} 0 {4,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 5, + label = "R4_S", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *2 C 0 {3,S} {5,{D,T}} +5 *3 {C,O} 0 {4,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 6, + label = "R4_S_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Od} 0 {4,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 7, + label = "R4_S_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 8, + label = "R4_D", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *2 C 0 {3,S} {5,{D,T}} +5 *3 {C,O} 0 {4,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 9, + label = "R4_D_D", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *2 Cd 0 {3,S} {5,{D,T}} +5 *3 {Cd,Od} 0 {4,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 10, + label = "R4_D_T", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 11, + label = "R4_T", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *2 C 0 {3,S} {5,{D,T}} +5 *3 {C,O} 0 {4,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 12, + label = "R4_T_D", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Od} 0 {4,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 13, + label = "R4_T_T", + group = + +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 14, + label = "R4_B", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *2 C 0 {3,S} {5,{D,T}} +5 *3 {C,O} 0 {4,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 15, + label = "R4_B_D", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Od} 0 {4,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 16, + label = "R4_B_T", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 17, + label = "R5", + group = "OR{R5_SS, R5_SD, R5_DS, R5_ST, R5_TS, R5_SB, R5_BS}", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + +entry( + index = 18, + label = "R5_SS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 C 0 {4,S} {6,{D,T}} +6 *3 {C,O} 0 {5,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 19, + label = "R5_SS_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Od} 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 20, + label = "R5_SS_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 20, + label = "R5_SD", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,D} +4 *6 R!H 0 {3,D} {5,S} +5 *2 C 0 {4,S} {6,{D,T}} +6 *3 {C,O} 0 {5,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 21, + label = "R5_SD_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,D} +4 *6 R!H 0 {3,D} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Od} 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 22, + label = "R5_SD_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,D} +4 *6 R!H 0 {3,D} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 23, + label = "R5_DS", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 C 0 {4,S} {6,{D,T}} +6 *3 {C,O} 0 {5,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 24, + label = "R5_DS_D", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Od} 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 25, + label = "R5_DS_T", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 26, + label = "R5_ST", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,S} {4,T} +4 *6 Ct 0 {3,T} {5,S} +5 *2 C 0 {4,S} {6,{D,T}} +6 *3 {C,O} 0 {5,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 27, + label = "R5_ST_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,S} {4,T} +4 *6 Ct 0 {3,T} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Od} 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 28, + label = "R5_ST_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,S} {4,T} +4 *6 Ct 0 {3,T} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 29, + label = "R5_TS", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 C 0 {4,S} {6,{D,T}} +6 *3 {C,O} 0 {5,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 30, + label = "R5_TS_D", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Od} 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 31, + label = "R5_TS_T", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 32, + label = "R5_SB", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *2 C 0 {4,S} {6,{D,T}} +6 *3 {C,O} 0 {5,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 33, + label = "R5_SB_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Od} 0 {5,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 34, + label = "R5_SB_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 35, + label = "R5_BS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 C 0 {4,S} {6,{D,T}} +6 *3 {C,O} 0 {5,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 36, + label = "R5_BS_D", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,{D,T}} +6 *3 {Cd,Od} 0 {5,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 37, + label = "R5_BS_T", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 38, + label = "R6", + group = "OR{R6_RSR, R6_SMS, R6_SBB, R6_BBS}", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 39, + label = "R6_RSR", + group = +""" +1 *1 R!H 0 {2,S} {3,{S,D,T,B}} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,{S,D,T,B}} {4,S} +4 *6 R!H 0 {3,S} {5,{S,D,T,B}} +5 *7 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 40, + label = "R6_SSR", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,{S,D,T,B}} +5 *7 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 41, + label = "R6_SSS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 42, + label = "R6_SSS_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Od} 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 43, + label = "R6_SSS_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 44, + label = "R6_SSM", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{S,D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 45, + label = "R6_SSM_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{S,D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{S,D,T,B}} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Od} 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 46, + label = "R6_SSM_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{S,D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{S,D,T,B}} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 47, + label = "R6_DSR", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,{S,D,T,B}} +5 *7 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 48, + label = "R6_DSS", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 49, + label = "R6_DSS_D", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Od} 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 50, + label = "R6_DSS_T", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 51, + label = "R6_DSM", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 52, + label = "R6_DSM_D", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Od} 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 53, + label = "R6_DSM_T", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 54, + label = "R6_TSR", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,{S,D,T,B}} +5 *7 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 55, + label = "R6_TSS", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 56, + label = "R6_TSS_D", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cd} 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 57, + label = "R6_TSS_T", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 58, + label = "R6_TSM", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 59, + label = "R6_TSM_D", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Od} 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 60, + label = "R6_TSM_T", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 61, + label = "R6_BSR", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,{S,D,T,B}} +5 *7 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 62, + label = "R6_BSS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 63, + label = "R6_BSS_D", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Od} 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 64, + label = "R6_BSS_T", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 65, + label = "R6_BSM", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 66, + label = "R6_BSM_D", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Od} 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 67, + label = "R6_BSM_T", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *7 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 68, + label = "R6_SMS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 69, + label = "R6_SMS_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Od} 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 70, + label = "R6_SMS_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 71, + label = "R6_SBB", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cbf 0 {3,B} {5,B} +5 *7 Cb 0 {4,B} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 72, + label = "R6_SBB_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cbf 0 {3,B} {5,B} +5 *7 Cb 0 {4,B} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Od} 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 73, + label = "R6_SBB_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cbf 0 {3,B} {5,B} +5 *7 Cb 0 {4,B} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 74, + label = "R6_BBS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 C 0 {5,S} {7,{D,T}} +7 *3 {C,O} 0 {6,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 75, + label = "R6_BBS_D", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Od} 0 {6,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 76, + label = "R6_BBS_T", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 77, + label = "R7", + group = "OR{R7_RSSR, R7_RSMS, R7_SMSR, R7_BBSR, R7_RSBB, R7_SBBS}", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 78, + label = "R7_RSSR", + group = +""" +1 *1 R!H 0 {2,S} {3,{S,D,T,B}} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,{S,D,T,B}} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 79, + label = "R7_SSSR", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 80, + label = "R7_SSSS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 81, + label = "R7_SSSS_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 82, + label = "R7_SSSS_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 83, + label = "R7_SSSM", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 84, + label = "R7_SSSM_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 85, + label = "R7_SSSM_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 86, + label = "R7_DSSR", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 87, + label = "R7_DSSS", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 88, + label = "R7_DSSS_D", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 89, + label = "R7_DSSS_T", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 90, + label = "R7_DSSM", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 91, + label = "R7_DSSM_D", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 92, + label = "R7_DSSM_T", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 93, + label = "R7_TSSR", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 94, + label = "R7_TSSS", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 95, + label = "R7_TSSS_D", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 96, + label = "R7_TSSS_T", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 97, + label = "R7_TSSM", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 98, + label = "R7_TSSM_D", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 99, + label = "R7_TSSM_T", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Cd 0 {6,S} {8,T} +8 *3 {Cd,Od} 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 99, + label = "R7_TSSM_T", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Cd 0 {6,S} {8,T} +8 *3 {Cd,Od} 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 197, + label = "R7_BSSR", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 196, + label = "R7_BSSS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 101, + label = "R7_BSSS_D", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 102, + label = "R7_BSSS_T", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 103, + label = "R7_BSSM", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 104, + label = "R7_BSSM_D", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 105, + label = "R7_BSSM_T", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 106, + label = "R7_RSMS", + group = +""" +1 *1 R!H 0 {2,S} {3,{S,D,T,B}} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,{S,D,T,B}} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 107, + label = "R7_SSMS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 108, + label = "R7_SSMS_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 109, + label = "R7_SSMS_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 110, + label = "R7_DSMS", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 111, + label = "R7_DSMS_D", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 112, + label = "R7_DSMS_T", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 113, + label = "R7_TSMS", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 114, + label = "R7_TSMS_D", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 115, + label = "R7_TSMS_T", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 116, + label = "R7_BSMS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 117, + label = "R7_BSMS_D", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 118, + label = "R7_BSMS_T", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *8 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 119, + label = "R7_SMSR", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 120, + label = "R7_SMSS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 121, + label = "R7_SMSS_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 122, + label = "R7_SMSS_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 123, + label = "R7_SMSM", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 124, + label = "R7_SMSM_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 125, + label = "R7_SMSM_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 {Cd,Ct,Cb} 0 {1,S} {4,{D,T,B}} +4 *6 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 126, + label = "R7_BBSR", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *8 R!H 0 {4,S} {6,{S,D,T,B}} +6 *7 R!H 0 {5,{S,D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 127, + label = "R7_BBSS", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 128, + label = "R7_BBSS_D", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 129, + label = "R7_BBSS_T", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 130, + label = "R7_BBSM", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 131, + label = "R7_BBSM_D", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 132, + label = "R7_BBSM_T", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cbf 0 {1,B} {4,B} +4 *6 Cb 0 {3,B} {5,S} +5 *8 {Cd,Ct,Cb} 0 {4,S} {6,{D,T,B}} +6 *7 {Cd,Ct,Cb} 0 {5,{D,T,B}} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 133, + label = "R7_RSBB", + group = +""" +1 *1 R!H 0 {2,S} {3,{S,D,T,B}} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,{S,D,T,B}} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 134, + label = "R7_SSBB", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 135, + label = "R7_SSBB_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 136, + label = "R7_SSBB_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 137, + label = "R7_DSBB", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 138, + label = "R7_DSBB_D", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 139, + label = "R7_DSBB_T", + group = +""" +1 *1 Cd 0 {2,S} {3,D} +2 *4 H 0 {1,S} +3 *5 Cd 0 {1,D} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 140, + label = "R7_TSBB", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 141, + label = "R7_TSBB_D", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 142, + label = "R7_TSBB_T", + group = +""" +1 *1 Ct 0 {2,S} {3,T} +2 *4 H 0 {1,S} +3 *5 Ct 0 {1,T} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 143, + label = "R7_BSBB", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 144, + label = "R7_BSBB_D", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 145, + label = "R7_BSBB_T", + group = +""" +1 *1 Cb 0 {2,S} {3,B} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,B} {4,S} +4 *6 Cb 0 {3,S} {5,B} +5 *8 Cbf 0 {4,B} {6,B} +6 *7 Cb 0 {5,B} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 146, + label = "R7_SBBS", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cbf 0 {3,B} {5,B} +5 *8 Cb 0 {4,B} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 C 0 {6,S} {8,{D,T}} +8 *3 {C,O} 0 {7,{D,T}} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 147, + label = "R7_SBBS_D", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cbf 0 {3,B} {5,B} +5 *8 Cb 0 {4,B} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Cd 0 {6,S} {8,D} +8 *3 {Cd,Od} 0 {7,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 148, + label = "R7_SBBS_T", + group = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 Cb 0 {1,S} {4,B} +4 *6 Cbf 0 {3,B} {5,B} +5 *8 Cb 0 {4,B} {6,S} +6 *7 R!H 0 {5,S} {7,S} +7 *2 Ct 0 {6,S} {8,T} +8 *3 Ct 0 {7,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + +entry( + index = 196, + label = "doublebond_intra", + group = +""" +1 *2 Cd 0 {2,D} +2 *3 Cd 0 {1,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + + + + + + +entry( + index = 149, + label = "doublebond_intra_2H", + group = +""" +1 *2 Cd 0 {2,D} +2 *3 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 150, + label = "doublebond_intra_2H_pri", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) +entry( + index = 151, + label = "doublebond_intra_2H_secNd", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 152, + label = "doublebond_intra_2H_secDe", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 172, + label = "triplebond_intra", + group = +""" +1 *2 Ct 0 {2,T} +2 *3 Ct 0 {1,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 173, + label = "triplebond_intra_H", + group = +""" +1 *2 Ct 0 {2,T} +2 *3 Ct 0 {1,T} {3,S} +3 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 176, + label = "double_bond_intra", + group = +""" +1 *2 Cd 0 {2,D} +2 *3 Od 0 {1,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 177, + label = "double_bond_intra_H", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Od 0 {1,D} +3 H 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 178, + label = "double_bond_intra_Nd", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 179, + label = "double_bond_intra_De", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Od 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 198, + label = "radadd_intra", + group = +""" +1 *1 R!H 0 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + +entry( + index = 180, + label = "radadd_intra_cs", + group = +""" +1 *1 Cs 0 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 181, + label = "radadd_intra_cs2H", + group = +""" +1 *1 Cs 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 182, + label = "radadd_intra_csHNd", + group = +""" +1 *1 Cs 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 183, + label = "radadd_intra_csHDe", + group = +""" +1 *1 Cs 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 184, + label = "radadd_intra_csNdNd", + group = +""" +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 185, + label = "radadd_intra_csNdDe", + group = +""" +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 186, + label = "radadd_intra_csDeDe", + group = +""" +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 187, + label = "radadd_intra_O", + group = +""" +1 *1 O 0 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 188, + label = "radadd_intra_Cb", + group = +""" +1 *1 Cb 0 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 189, + label = "radadd_intra_cdsingle", + group = +""" +1 *1 Cd 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 R 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 190, + label = "radadd_intra_cdsingleH", + group = +""" +1 *1 Cd 0 {2,S} +2 *2 H 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 191, + label = "radadd_intra_cdsingleNd", + group = +""" +1 *1 Cd 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 192, + label = "radadd_intra_cdsingleDe", + group = +""" +1 *1 Cd 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 193, + label = "radadd_intra_cddouble", + group = +""" +1 *1 Cd 0 {3,D} {2,S} +2 *2 H 0 {1,S} +3 Cd 0 {1,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 194, + label = "radadd_intra_CO", + group = +""" +1 *1 CO 0 {3,D} {2,S} +2 *2 H 0 {1,S} +3 O 0 {1,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 195, + label = "radadd_intra_Ct", + group = +""" +1 *1 Ct 0 {3,T} {2,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + + + + + +tree( +""" +L1: Rn + L2: R4 + L3: R4_S + L4: R4_S_D + L4: R4_S_T + L3: R4_D + L4: R4_D_D + L4: R4_D_T + L3: R4_T + L4: R4_T_D + L4: R4_T_T + L3: R4_B + L4: R4_B_D + L4: R4_B_T + L2: R5 + L3: R5_SS + L4: R5_SS_D + L4: R5_SS_T + L3: R5_SD + L4: R5_SD_D + L4: R5_SD_T + L3: R5_DS + L4: R5_DS_D + L4: R5_DS_T + L3: R5_ST + L4: R5_ST_D + L4: R5_ST_T + L3: R5_TS + L4: R5_TS_D + L4: R5_TS_T + L3: R5_SB + L4: R5_SB_D + L4: R5_SB_T + L3: R5_BS + L4: R5_BS_D + L4: R5_BS_T + L2: R6 + L3: R6_RSR + L4: R6_SSR + L5: R6_SSS + L6: R6_SSS_D + L6: R6_SSS_T + L5: R6_SSM + L6: R6_SSM_D + L6: R6_SSM_T + L4: R6_DSR + L5: R6_DSS + L6: R6_DSS_D + L6: R6_DSS_T + L5: R6_DSM + L6: R6_DSM_D + L6: R6_DSM_T + L4: R6_TSR + L5: R6_TSS + L6: R6_TSS_D + L6: R6_TSS_T + L5: R6_TSM + L6: R6_TSM_D + L6: R6_TSM_T + L4: R6_BSR + L5: R6_BSS + L6: R6_BSS_D + L6: R6_BSS_T + L5: R6_BSM + L6: R6_BSM_D + L6: R6_BSM_T + L3: R6_SMS + L4: R6_SMS_D + L4: R6_SMS_T + L3: R6_SBB + L4: R6_SBB_D + L4: R6_SBB_T + L3: R6_BBS + L4: R6_BBS_D + L4: R6_BBS_T + L2: R7 + L3: R7_RSSR + L4: R7_SSSR + L5: R7_SSSS + L6: R7_SSSS_D + L6: R7_SSSS_T + L5: R7_SSSM + L6: R7_SSSM_D + L6: R7_SSSM_T + L4: R7_DSSR + L5: R7_DSSS + L6: R7_DSSS_D + L6: R7_DSSS_T + L5: R7_DSSM + L6: R7_DSSM_D + L6: R7_DSSM_T + L4: R7_TSSR + L5: R7_TSSS + L6: R7_TSSS_D + L6: R7_TSSS_T + L5: R7_TSSM + L6: R7_TSSM_D + L6: R7_TSSM_T + L4: R7_BSSR + L5: R7_BSSS + L6: R7_BSSS_D + L6: R7_BSSS_T + L5: R7_BSSM + L6: R7_BSSM_D + L6: R7_BSSM_T + L3: R7_RSMS + L4: R7_SSMS + L5: R7_SSMS_D + L5: R7_SSMS_T + L4: R7_DSMS + L5: R7_DSMS_D + L5: R7_DSMS_T + L4: R7_TSMS + L5: R7_TSMS_D + L5: R7_TSMS_T + L4: R7_BSMS + L5: R7_BSMS_D + L5: R7_BSMS_T + L3: R7_SMSR + L4: R7_SMSS + L5: R7_SMSS_D + L5: R7_SMSS_T + L4: R7_SMSM + L5: R7_SMSM_D + L5: R7_SMSM_T + L3: R7_BBSR + L4: R7_BBSS + L5: R7_BBSS_D + L5: R7_BBSS_T + L4: R7_BBSM + L5: R7_BBSM_D + L5: R7_BBSM_T + L3: R7_RSBB + L4: R7_SSBB + L5: R7_SSBB_D + L5: R7_SSBB_T + L4: R7_DSBB + L5: R7_DSBB_D + L5: R7_DSBB_T + L4: R7_TSBB + L5: R7_TSBB_D + L5: R7_TSBB_T + L4: R7_BSBB + L5: R7_BSBB_D + L5: R7_BSBB_T + L3: R7_SBBS + L4: R7_SBBS_D + L4: R7_SBBS_T +L1: multiplebond_intra + L2: doublebond_intra + L3: doublebond_intra_2H + L4: doublebond_intra_2H_pri + L4: doublebond_intra_2H_secNd + L4: doublebond_intra_2H_secDe + L2: triplebond_intra + L3: triplebond_intra_H + L2: double_bond_intra + L3: double_bond_intra_H + L3: double_bond_intra_Nd + L3: double_bond_intra_De +L1: radadd_intra + L2: radadd_intra_cs + L3: radadd_intra_cs2H + L3: radadd_intra_csHNd + L3: radadd_intra_csHDe + L3: radadd_intra_csNdNd + L3: radadd_intra_csNdDe + L3: radadd_intra_csDeDe + L2: radadd_intra_O + L2: radadd_intra_Cb + L2: radadd_intra_cdsingle + L3: radadd_intra_cdsingleH + L3: radadd_intra_cdsingleNd + L3: radadd_intra_cdsingleDe + L2: radadd_intra_cddouble + L2: radadd_intra_CO + L2: radadd_intra_Ct + +""" +) + diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/rules.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/rules.py new file mode 100644 index 0000000000..3f50f55720 --- /dev/null +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/rules.py @@ -0,0 +1,88 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_RH_Add_Exocyclic/rules" +shortDesc = u"" +longDesc = u""" +General comments go at the top of the file, + +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') +""" +recommended = True + +entry( + index = 807, + label = "Rn;multiplebond_intra;radadd_intra", + group1 = "OR{R4, R5, R6, R7}", + group2 = +""" +1 *2 C 0 {2,{D,T}} +2 *3 {C,O} 0 {1,{D,T}} +""", + group3 = +""" +1 *1 R!H 0 +""", + kinetics = ArrheniusEP( + A = (10000000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 0, + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 808, + label = "R6_SSS_D;double_bond_intra_Nd;radadd_intra_O", + group1 = +""" +1 *1 R!H 0 {2,S} {3,S} +2 *4 H 0 {1,S} +3 *5 R!H 0 {1,S} {4,S} +4 *6 R!H 0 {3,S} {5,S} +5 *7 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Od} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +""", + group3 = +""" +1 *1 O 0 +""", + kinetics = ArrheniusEP( + A = (25100000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (712.9536, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/training.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/training.py new file mode 100644 index 0000000000..7d457d7d26 --- /dev/null +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/training.py @@ -0,0 +1,11 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_RH_Add_Exocyclic/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" +recommended = True + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/NIST.py b/input/kinetics/families/Intra_R_Add_Endocyclic/NIST.py index 1d9b4a681b..e274c0ce5a 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/NIST.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "1969KER/SMI1400:3", @@ -63,9 +61,6 @@ Analytical technique: Other (direct) Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Fri Jul 13 08:17:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969KER/SMI1400:3"""), - ], ) entry( @@ -119,9 +114,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011188/rk00000001.xml Bath gas: Cyclopropanecarboxaldehyde """, - history = [ - ("Fri Jul 13 08:17:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967GRE/THY1367:1"""), - ], ) entry( @@ -183,9 +175,6 @@ Rate expressions derived from transition states from CBS-Q calculations of Sumathi. """, - history = [ - ("Fri Jul 13 08:17:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:1"""), - ], ) entry( @@ -254,9 +243,6 @@ Uncertainty: 1.58 Bath gas: H2S """, - history = [ - ("Fri Jul 13 08:17:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986GIE/GAW623-637:4"""), - ], ) entry( @@ -323,9 +309,6 @@ The log(k∞/k) values at various pressures were presented in four parameters form """, - history = [ - ("Fri Jul 13 08:17:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006TSA8501-8509:11"""), - ], ) entry( @@ -392,9 +375,6 @@ Rate expressions derived from transition states from CBS-Q calculations of Sumathi. """, - history = [ - ("Fri Jul 13 08:17:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:2"""), - ], ) entry( @@ -464,9 +444,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995HAN/WAL1431-1438:7"""), - ], ) entry( @@ -535,9 +512,6 @@ Uncertainty: 1.58 Bath gas: H2S """, - history = [ - ("Fri Jul 13 08:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986GIE/GAW623-637:1"""), - ], ) entry( @@ -604,9 +578,6 @@ The log(k∞/k) values at various pressures were presented in four parameters form """, - history = [ - ("Fri Jul 13 08:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006TSA8501-8509:9"""), - ], ) entry( @@ -679,9 +650,6 @@ Rate expressions derived from transition states from B3LYP/cc-pVTZ calculations of Sumathi. """, - history = [ - ("Fri Jul 13 08:17:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:3"""), - ], ) entry( @@ -755,9 +723,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015692/rk00000001.xml Bath gas: O2 """, - history = [ - ("Fri Jul 13 08:17:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995HAN/WAL1431-1438:13"""), - ], ) entry( @@ -828,8 +793,5 @@ Ab initio study of reaction pathways for C6H4 (phenyl) plus C2H2 (acetylene). Used G2M(CC5) method (see paper for details). Calculated many different reaction pathways and intermediates. Only a few of the more important ones are abstracted here. Rate expressions for different pressures for some of the channels are also given in the paper. See paper for further details. Used NIST ChemRate program to calculated rate expressions from ab initio transition states. In paper also provide DfHo heats of formation for many of the intermediates. """, - history = [ - ("Tue Jul 24 15:30:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003TOK/LIN11397-11408:16"""), - ], ) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/depository.py b/input/kinetics/families/Intra_R_Add_Endocyclic/depository.py index ee2417f101..daf845e9b8 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/depository.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 237483b427..47c2e3679f 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -21,18 +21,13 @@ entry( index = 1, label = "Rn", - group = "OR{R3, R4, R5, R6}", + group = "OR{R3, R4, R5, R6, R7, R8, R9}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40,20 +35,15 @@ label = "multiplebond_intra", group = """ -1 *2 {Cd,Cdd,Ct,CO} 0 {2,{D,T}} -2 *3 {Cd,Ct,Od,Sd,Cdd} 0 {1,{D,T}} +1 *2 {Cd,Cdd,Ct,CO,N} 0 {2,{D,T}} +2 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {1,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64,16 +54,11 @@ 1 *1 R!H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81,22 +66,16 @@ label = "R3", group = """ -1 *1 R!H 1 {2,S} -2 *2 {Cd,Ct,CO} 0 {1,S} {3,{D,T}} -3 *3 {Cd,Ct,Od,Sd,Cdd} 0 {2,{D,T}} +1 *1 R!H 1 {2,S} +2 *2 {Cd,Ct,CO,N} 0 {1,S} {3,{D,T}} +3 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {2,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -109,17 +88,11 @@ 3 *3 {Cd,Cdd} 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -132,16 +105,11 @@ 3 *3 Ct 0 {2,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -154,16 +122,11 @@ 3 *3 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -176,16 +139,11 @@ 3 *3 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -193,23 +151,17 @@ label = "R4", group = """ -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od,Sd,Cdd} 0 {3,{D,T}} +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,S} +3 *2 {Cd,Ct,CO,N} 0 {2,S} {4,{D,T}} +4 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {3,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -223,17 +175,11 @@ 4 *3 {Cd,Ct,Od,Sd,Cdd} 0 {3,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -247,17 +193,11 @@ 4 *3 {Cd,Cdd} 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -271,16 +211,11 @@ 4 *3 Ct 0 {3,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -294,16 +229,11 @@ 4 *3 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -317,17 +247,11 @@ 4 *3 {Cd,Ct,Od,Sd,Cdd} 0 {3,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -341,17 +265,11 @@ 4 *3 {Cd,Cdd} 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -365,16 +283,11 @@ 4 *3 Ct 0 {3,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -388,16 +301,11 @@ 4 *3 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -411,17 +319,11 @@ 4 *3 {Cd,Ct,Od,Sd,Cdd} 0 {3,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -435,17 +337,11 @@ 4 *3 {Cd,Cdd} 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -459,16 +355,11 @@ 4 *3 Ct 0 {3,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -482,16 +373,11 @@ 4 *3 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -505,17 +391,11 @@ 4 *3 {Cd,Ct,Od,Sd,Cdd} 0 {3,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -529,17 +409,11 @@ 4 *3 {Cd,Cdd} 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -553,16 +427,11 @@ 4 *3 Ct 0 {3,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -576,33 +445,30 @@ 4 *3 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 26, label = "R5", - group = "OR{R5_SS, R5_SD, R5_DS, R5_DS_allenic, R5_ST, R5_TS, R5_SB, R5_BS, R5_BB}", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *5 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {4,{D,T}} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" The ring being formed has 5 atoms in. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -610,25 +476,19 @@ label = "R5_SS", group = """ -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Sd,Cdd} 0 {4,{D,T}} +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" The ring being formed has 5 atoms in. Starting at the radical site, the first two bonds are single, single. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -643,8 +503,6 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -652,10 +510,6 @@ Starting at the radical site, the first two bonds are single, single. The multiple bond being attacked is a double bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -670,8 +524,6 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -679,9 +531,6 @@ Starting at the radical site, the first two bonds are single, single. The multiple bond being attacked is a triple bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -696,8 +545,6 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -705,9 +552,6 @@ Starting at the radical site, the first two bonds are single, single. The multiple bond being attacked is a C=O bond. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -715,25 +559,19 @@ label = "R5_SD", group = """ -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Sd,Cdd} 0 {4,{D,T}} +1 *1 R!H 1 {2,S} +2 *4 Cd 0 {1,S} {3,D} +3 *5 Cd 0 {2,D} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" The ring being formed has 5 atoms in. Starting at the radical site, the first two bonds are single, then double. (The next is a single) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -748,8 +586,6 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -757,10 +593,6 @@ Starting at the radical site, the first two bonds are single, then double. (The next is a single) The multiple bond being attacked is a double bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -775,8 +607,6 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -784,9 +614,6 @@ Starting at the radical site, the first two bonds are single, then double. (The next is a single) The multiple bond being attacked is a triple bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -801,8 +628,6 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -810,9 +635,6 @@ Starting at the radical site, the first two bonds are single, then double. (The next is a single) The multiple bond being attacked is a C=O bond. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -820,25 +642,19 @@ label = "R5_DS", group = """ -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Cdd,Ct,Od,Sd} 0 {4,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Cdd,Ct,Od,Sd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" The ring being formed has 5 atoms in. Starting at the radical site, the first two bonds are double, then single. (The next is a single) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -853,8 +669,6 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -862,10 +676,6 @@ Starting at the radical site, the first two bonds are double, then single. (The next is a single) The multiple bond being attacked is a double bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -880,8 +690,6 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -889,9 +697,6 @@ Starting at the radical site, the first two bonds are double, then single. (The next is a single) The multiple bond being attacked is a triple bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -906,8 +711,6 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -915,125 +718,30 @@ Starting at the radical site, the first two bonds are double, then single. (The next is a single) The multiple bond being attacked is a C=O bond. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 39, - label = "R5_DS_allenic", - group = -""" -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,D} -4 *2 Cdd 0 {3,D}, {5,D} -5 *3 {Cd,Od,Cdd} 0 {4,D} -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. -The next bond is a DOUBLE, and immediately after that is the double bond being attacked. -The two double bonds in a row (in the ring being formed) makes this allenic. -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], -) - -entry( - index = 40, - label = "R5_DS_allenic_D", - group = -""" -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,D} -4 *2 Cd 0 {3,D} {5,D} -5 *3 {Cd,Cdd} 0 {4,D} -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. -The next bond is a DOUBLE, and immediately after that is the double bond being attacked. -The two double bonds in a row (in the ring being formed) makes this allenic. -The multiple bond being attacked is a double bond (to another carbon). -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], -) - -entry( - index = 41, - label = "R5_DS_allenic_CO", - group = -""" -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,D} -4 *2 CO 0 {3,D} {5,D} -5 *3 Od 0 {4,D} -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. -The next bond is a DOUBLE, and immediately after that is the multiple bond being attacked. -The two double bonds in a row (in the ring being formed) makes this allenic. -The multiple bond being attacked is a C=O bond. -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 42, label = "R5_ST", group = """ -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Sd,Cdd} 0 {4,{D,T}} +1 *1 R!H 1 {2,S} +2 *4 Ct 0 {1,S} {3,T} +3 *5 Ct 0 {2,T} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" The ring being formed has 5 atoms in. Starting at the radical site, the first two bonds are single, then triple. (The next is a single) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 43, + index = 40, label = "R5_ST_D", group = """ @@ -1044,8 +752,6 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -1053,10 +759,6 @@ Starting at the radical site, the first two bonds are single, then triple. (The next is a single) The multiple bond being attacked is a double bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -1071,8 +773,6 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -1080,9 +780,6 @@ Starting at the radical site, the first two bonds are single, then triple. (The next is a single) The multiple bond being attacked is a triple bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1097,8 +794,6 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -1106,9 +801,6 @@ Starting at the radical site, the first two bonds are single, then triple. (The next is a single) The multiple bond being attacked is a C=O bond. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1116,25 +808,19 @@ label = "R5_TS", group = """ -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Sd,Cdd} 0 {4,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" The ring being formed has 5 atoms in. Starting at the radical site, the first two bonds are triple, then single. (The next is a single) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -1149,8 +835,6 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -1158,10 +842,6 @@ Starting at the radical site, the first two bonds are triple, then single. (The next is a single) The multiple bond being attacked is a double bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -1176,8 +856,6 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -1185,9 +863,6 @@ Starting at the radical site, the first two bonds are triple, then single. (The next is a single) The multiple bond being attacked is a triple bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1202,8 +877,6 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -1211,9 +884,6 @@ Starting at the radical site, the first two bonds are triple, then single. (The next is a single) The multiple bond being attacked is a C=O bond. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1221,25 +891,19 @@ label = "R5_SB", group = """ -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Sd,Cdd} 0 {4,{D,T}} +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *5 Cb 0 {2,B} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" The ring being formed has 5 atoms in. Starting at the radical site, the first two bonds are single, then aromatic. (The next is a single) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -1254,8 +918,6 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -1263,10 +925,6 @@ Starting at the radical site, the first two bonds are single, then aromatic. (The next is a single) The multiple bond being attacked is a double bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -1281,8 +939,6 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -1290,9 +946,6 @@ Starting at the radical site, the first two bonds are single, then aromatic. (The next is a single) The multiple bond being attacked is a triple bond (to another carbon). """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1307,8 +960,6 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -1316,9 +967,6 @@ Starting at the radical site, the first two bonds are single, then aromatic. (The next is a single) The multiple bond being attacked is a C=O bond. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1326,24 +974,18 @@ label = "R5_BS", group = """ -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Sd,Cdd} 0 {4,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -1358,17 +1000,11 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -1383,16 +1019,11 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1407,16 +1038,11 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1424,24 +1050,18 @@ label = "R5_BB", group = """ -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Sd,Cdd} 0 {4,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *5 Cb 0 {2,B} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -1456,17 +1076,11 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( @@ -1481,16 +1095,11 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1505,33 +1114,31 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 62, + index = 59, label = "R6", - group = "OR{R6_RSR, R6_SMS, R6_SBB, R6_BBS}", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *5 R!H {0,1,2S,2T} {3,{S,D,T,B}} {5,S} +5 *2 {Cd,Ct,CO,N} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {5,{D,T}} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1539,1255 +1146,1095 @@ label = "R6_RSR", group = """ -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,S} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *5 R!H 0 {3,{S,D,T,B}} {5,S} +5 *2 {Cd,Ct,CO,N} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 64, + index = 61, label = "R6_SSR", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} 4 *5 R!H 0 {3,{S,D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 65, + index = 62, label = "R6_SSS", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 66, + index = 63, label = "R6_SSS_D", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 67, + index = 64, label = "R6_SSS_T", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 68, + index = 65, label = "R6_SSS_CO", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 69, + index = 66, label = "R6_SSM", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 70, + index = 67, label = "R6_SSM_D", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 71, + index = 68, label = "R6_SSM_T", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 72, + index = 69, label = "R6_SSM_CO", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 73, + index = 70, label = "R6_DSR", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} 4 *5 R!H 0 {3,{S,D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 74, + index = 71, label = "R6_DSS", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 75, + index = 72, label = "R6_DSS_D", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 76, + index = 73, label = "R6_DSS_T", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 77, + index = 74, label = "R6_DSS_CO", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 78, + index = 75, label = "R6_DSM", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 79, + index = 76, label = "R6_DSM_D", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 80, + index = 77, label = "R6_DSM_T", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 81, + index = 78, label = "R6_DSM_CO", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 82, + index = 79, label = "R6_TSR", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} 4 *5 R!H 0 {3,{S,D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 83, + index = 80, label = "R6_TSS", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 84, + index = 81, label = "R6_TSS_D", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 85, + index = 82, label = "R6_TSS_T", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 86, + index = 83, label = "R6_TSS_CO", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 87, + index = 84, label = "R6_TSM", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 88, + index = 85, label = "R6_TSM_D", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 89, + index = 86, label = "R6_TSM_T", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 90, + index = 87, label = "R6_TSM_CO", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 91, + index = 88, label = "R6_BSR", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} 4 *5 R!H 0 {3,{S,D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 92, + index = 89, label = "R6_BSS", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 93, + index = 90, label = "R6_BSS_D", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 94, + index = 91, label = "R6_BSS_T", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 95, + index = 92, label = "R6_BSS_CO", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 96, + index = 93, label = "R6_BSM", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 97, + index = 94, label = "R6_BSM_D", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 98, + index = 95, label = "R6_BSM_T", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 99, + index = 96, label = "R6_BSM_CO", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 100, + index = 97, label = "R6_SMS", group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} 4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} +5 *2 {Cd,Ct,CO,N} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 101, + index = 98, label = "R6_SMS_D", group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 102, + index = 99, label = "R6_SMS_T", group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 103, + index = 100, label = "R6_SMS_CO", group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 104, + index = 101, label = "R6_SBB", group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} +3 *6 Cbf 0 {2,B} {4,B} 4 *5 Cb 0 {3,B} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} +5 *2 {Cd,Ct,CO,N} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 105, + index = 102, label = "R6_SBB_D", group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} +3 *6 Cbf 0 {2,B} {4,B} 4 *5 Cb 0 {3,B} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 106, + index = 103, label = "R6_SBB_T", group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} +3 *6 Cbf 0 {2,B} {4,B} 4 *5 Cb 0 {3,B} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 107, + index = 104, label = "R6_SBB_CO", group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} +3 *6 Cbf 0 {2,B} {4,B} 4 *5 Cb 0 {3,B} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 108, + index = 105, label = "R6_BBS", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od,Sd,Cdd} 0 {5,{D,T}} +5 *2 {Cd,Ct,CO,N} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 109, + index = 106, label = "R6_BBS_D", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 110, + index = 107, label = "R6_BBS_T", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 111, + index = 108, label = "R6_BBS_CO", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 109, + label = "R7", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H {0,1,2S,2T} {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *5 R!H {0,1,2S,2T} {4,{S,D,T,B}} {6,S} +6 *2 {Cd,Ct,CO,N} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {6,{D,T}} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 110, + label = "R8", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H {0,1,2S,2T} {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H {0,1,2S,2T} {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *5 R!H {0,1,2S,2T} {5,{S,D,T,B}} {7,S} +7 *2 {Cd,Ct,CO,N} 0 {6,S} {8,{D,T}} +8 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {7,{D,T}} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 111, + label = "R9", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H {0,1,2S,2T} {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H {0,1,2S,2T} {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *9 R!H {0,1,2S,2T} {5,{S,D,T,B}} {7,{S,D,T,B}} +7 *5 R!H {0,1,2S,2T} {6,{S,D,T,B}} {8,S} +8 *2 {Cd,Ct,CO,N} 0 {7,S} {9,{D,T}} +9 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {8,{D,T}} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( index = 112, + label = "R9_SSSSSD", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *9 R!H 0 {5,S} {7,D} +7 *5 R!H 0 {6,D} {8,S} +8 *2 {Cd,Ct,CO,N} 0 {7,S} {9,{D,T}} +9 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {8,{D,T}} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 113, + label = "R9_SDSSSD", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,D} +3 *6 R!H 0 {2,D} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *9 R!H 0 {5,S} {7,D} +7 *5 R!H 0 {6,D} {8,S} +8 *2 {Cd,Ct,CO,N} 0 {7,S} {9,{D,T}} +9 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {8,{D,T}} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 114, label = "doublebond_intra", group = """ @@ -2795,22 +2242,16 @@ 2 *3 {Cd,Cdd} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" Note that nodes below this currently do not match allenic type Cdd atoms for *3, so this is the most specific group that will match such a molecule. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("Feb 14 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba and Richard West added Cdd atom type to *3."""), - ], ) entry( - index = 113, + index = 115, label = "doublebond_intra_pri", group = """ @@ -2819,20 +2260,15 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 114, + index = 116, label = "doublebond_intra_pri_2H", group = """ @@ -2843,20 +2279,15 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 115, + index = 117, label = "doublebond_intra_pri_HNd", group = """ @@ -2867,20 +2298,15 @@ 5 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 116, + index = 118, label = "doublebond_intra_pri_HDe", group = """ @@ -2891,21 +2317,54 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 117, - label = "doublebond_intra_pri_NdNd", + index = 119, + label = "doublebond_intra_pri_HCd", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 120, + label = "doublebond_intra_pri_HCt", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 121, + label = "doublebond_intra_pri_NdNd", group = """ 1 *2 Cd 0 {2,D} {3,S} @@ -2915,20 +2374,15 @@ 5 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 118, + index = 122, label = "doublebond_intra_pri_NdDe", group = """ @@ -2939,20 +2393,53 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 119, + index = 123, + label = "doublebond_intra_pri_NdCd", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 124, + label = "doublebond_intra_pri_NdCt", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 125, label = "doublebond_intra_pri_DeDe", group = """ @@ -2963,20 +2450,15 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 120, + index = 126, label = "doublebond_intra_secNd", group = """ @@ -2985,20 +2467,15 @@ 3 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 121, + index = 127, label = "doublebond_intra_secNd_2H", group = """ @@ -3009,20 +2486,15 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 122, + index = 128, label = "doublebond_intra_secNd_HNd", group = """ @@ -3033,20 +2505,15 @@ 5 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 123, + index = 129, label = "doublebond_intra_secNd_HDe", group = """ @@ -3057,20 +2524,53 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 124, + index = 130, + label = "doublebond_intra_secNd_HCd", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 131, + label = "doublebond_intra_secNd_HCt", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 132, label = "doublebond_intra_secNd_NdNd", group = """ @@ -3081,20 +2581,15 @@ 5 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 125, + index = 133, label = "doublebond_intra_secNd_NdDe", group = """ @@ -3105,20 +2600,53 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 126, + index = 134, + label = "doublebond_intra_secNd_NdCd", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 135, + label = "doublebond_intra_secNd_NdCt", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 136, label = "doublebond_intra_secNd_DeDe", group = """ @@ -3129,20 +2657,15 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 127, + index = 137, label = "doublebond_intra_secDe", group = """ @@ -3151,20 +2674,15 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 128, + index = 138, label = "doublebond_intra_secDe_2H", group = """ @@ -3175,20 +2693,15 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 129, + index = 139, label = "doublebond_intra_secDe_HNd", group = """ @@ -3199,20 +2712,15 @@ 5 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 130, + index = 140, label = "doublebond_intra_secDe_HDe", group = """ @@ -3223,20 +2731,53 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 131, + index = 141, + label = "doublebond_intra_secDe_HCd", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 142, + label = "doublebond_intra_secDe_HCt", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 143, label = "doublebond_intra_secDe_NdNd", group = """ @@ -3247,20 +2788,15 @@ 5 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 132, + index = 144, label = "doublebond_intra_secDe_NdDe", group = """ @@ -3271,20 +2807,53 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 133, + index = 145, + label = "doublebond_intra_secDe_NdCd", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 146, + label = "doublebond_intra_secDe_NdCt", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 147, label = "doublebond_intra_secDe_DeDe", group = """ @@ -3295,20 +2864,15 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 134, + index = 148, label = "triplebond_intra", group = """ @@ -3316,16 +2880,11 @@ 2 *3 Ct 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3338,16 +2897,11 @@ 3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3360,16 +2914,11 @@ 3 {Cs,O,S} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3382,16 +2931,11 @@ 3 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3400,19 +2944,14 @@ group = """ 1 *2 CO 0 {2,D} -2 *3 O 0 {1,D} +2 *3 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3421,20 +2960,15 @@ group = """ 1 *2 CO 0 {2,D} {3,S} -2 *3 O 0 {1,D} +2 *3 Od 0 {1,D} 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3443,20 +2977,15 @@ group = """ 1 *2 CO 0 {2,D} {3,S} -2 *3 O 0 {1,D} +2 *3 Od 0 {1,D} 3 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3465,20 +2994,15 @@ group = """ 1 *2 CO 0 {2,D} {3,S} -2 *3 O 0 {1,D} +2 *3 Od 0 {1,D} 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3490,16 +3014,11 @@ 2 *3 Sd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3512,16 +3031,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3534,16 +3048,11 @@ 3 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3556,16 +3065,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3576,16 +3080,11 @@ 1 *1 Cs 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3598,16 +3097,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3620,16 +3114,11 @@ 3 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3642,20 +3131,49 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 150, + index = 164, + label = "radadd_intra_csHCd", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 165, + label = "radadd_intra_csHCt", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 166, label = "radadd_intra_csNdNd", group = """ @@ -3664,20 +3182,15 @@ 3 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 151, + index = 167, label = "radadd_intra_csNdDe", group = """ @@ -3686,20 +3199,49 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 152, + index = 168, + label = "radadd_intra_csNdCd", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 169, + label = "radadd_intra_csNdCt", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 170, label = "radadd_intra_csDeDe", group = """ @@ -3708,16 +3250,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3728,16 +3265,11 @@ 1 *1 O 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3748,16 +3280,11 @@ 1 *1 S 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3768,16 +3295,11 @@ 1 *1 Cb 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3789,16 +3311,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3810,16 +3327,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3831,16 +3343,11 @@ 2 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3852,16 +3359,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3873,16 +3375,11 @@ 2 Cd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3894,16 +3391,11 @@ 2 O 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3915,16 +3407,11 @@ 2 Ct 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( @@ -3965,9 +3452,6 @@ L4: R5_DS_D L4: R5_DS_T L4: R5_DS_CO - L3: R5_DS_allenic - L4: R5_DS_allenic_D - L4: R5_DS_allenic_CO L3: R5_ST L4: R5_ST_D L4: R5_ST_T @@ -4038,28 +3522,45 @@ L4: R6_BBS_D L4: R6_BBS_T L4: R6_BBS_CO + L2: R7 + L2: R8 + L2: R9 + L3: R9_SSSSSD + L3: R9_SDSSSD L1: multiplebond_intra L2: doublebond_intra L3: doublebond_intra_pri L4: doublebond_intra_pri_2H L4: doublebond_intra_pri_HNd L4: doublebond_intra_pri_HDe + L5: doublebond_intra_pri_HCd + L5: doublebond_intra_pri_HCt L4: doublebond_intra_pri_NdNd L4: doublebond_intra_pri_NdDe + L5: doublebond_intra_pri_NdCd + L5: doublebond_intra_pri_NdCt L4: doublebond_intra_pri_DeDe L3: doublebond_intra_secNd L4: doublebond_intra_secNd_2H L4: doublebond_intra_secNd_HNd L4: doublebond_intra_secNd_HDe + L5: doublebond_intra_secNd_HCd + L5: doublebond_intra_secNd_HCt L4: doublebond_intra_secNd_NdNd L4: doublebond_intra_secNd_NdDe + L5: doublebond_intra_secNd_NdCd + L5: doublebond_intra_secNd_NdCt L4: doublebond_intra_secNd_DeDe L3: doublebond_intra_secDe L4: doublebond_intra_secDe_2H L4: doublebond_intra_secDe_HNd L4: doublebond_intra_secDe_HDe + L5: doublebond_intra_secDe_HCd + L5: doublebond_intra_secDe_HCt L4: doublebond_intra_secDe_NdNd L4: doublebond_intra_secDe_NdDe + L5: doublebond_intra_secDe_NdCd + L5: doublebond_intra_secDe_NdCt L4: doublebond_intra_secDe_DeDe L2: triplebond_intra L3: triplebond_intra_H @@ -4078,8 +3579,12 @@ L3: radadd_intra_cs2H L3: radadd_intra_csHNd L3: radadd_intra_csHDe + L4: radadd_intra_csHCd + L4: radadd_intra_csHCt L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe + L4: radadd_intra_csNdCd + L4: radadd_intra_csNdCt L3: radadd_intra_csDeDe L2: radadd_intra_O L2: radadd_intra_S @@ -4095,7 +3600,7 @@ ) forbidden( - label = "bond21", + label = "bond31", group = """ 1 *3 R!H 0 {2,{S,D}} @@ -4106,7 +3611,19 @@ u""" """, - history = [ - ], +) + +forbidden( + label = "bond31rad", + group = +""" +1 *3 R!H 1 {2,{S,D}} +2 *1 R!H 1 {1,{S,D}} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", ) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py b/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py index 6e009493c1..dd3f2ec830 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py @@ -6,16 +6,14 @@ longDesc = u""" """ -recommended = True - entry( index = 809, label = "Rn;multiplebond_intra;radadd_intra", - group1 = "OR{R3, R4, R5, R6}", + group1 = "OR{R3, R4, R5, R6, R7, R8, R9}", group2 = """ -1 *2 {Cd,Ct,CO} 0 {2,{D,T}} -2 *3 {Cd,Ct,Od,Sd} 0 {1,{D,T}} +1 *2 {Cd,Cdd,Ct,CO,N} 0 {2,{D,T}} +2 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {1,{D,T}} """, group3 = """ @@ -29,29 +27,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 810, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H", + index = 812, + label = "R5_SD_D;doublebond_intra_pri_2H;radadd_intra_cs2H", group1 = """ 1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} +2 *4 Cd 0 {1,S} {3,D} +3 *5 Cd 0 {2,D} {4,S} 4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +5 *3 {Cd,Cdd} 0 {4,D} """, group2 = """ @@ -68,37 +61,108 @@ 3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (122000000.0, 's^-1'), - n = 1.05, + A = (102676000000.0, 's^-1'), + n = 0.55665, alpha = 0, - E0 = (15.82, 'kcal/mol'), + E0 = (37.5409, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 811, + index = 813, + label = "R3_D;doublebond_intra_pri_HDe;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 Cd 0 {1,S} {3,D} +3 *3 {Cd,Cdd} 0 {2,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (105000000.0, 's^-1'), + n = 1.192, + alpha = 0, + E0 = (54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 5, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 814, + label = "R3_T;triplebond_intra_H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 Ct 0 {1,S} {3,T} +3 *3 Ct 0 {2,T} +""", + group2 = +""" +1 *2 Ct 0 {2,T} +2 *3 Ct 0 {1,T} {3,S} +3 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (105000000.0, 's^-1'), + n = 1.192, + alpha = 0, + E0 = (54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 5, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 900, label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cs2H", group1 = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +6 *3 {Cd,Cdd} 0 {5,D} """, group2 = """ @@ -115,36 +179,32 @@ 3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (100000000.0, 's^-1'), - n = 0.855, + A = (306000000.0, 's^-1'), + n = 0.19, alpha = 0, - E0 = (5.9, 'kcal/mol'), + E0 = (9.47, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""""", + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 812, - label = "R5_SD_D;doublebond_intra_pri_2H;radadd_intra_cs2H", + index = 901, + label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHNd", group1 = """ 1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} """, group2 = """ @@ -156,159 +216,27620 @@ """, group3 = """ -1 *1 Cs 1 {2,S} {3,S} -2 H 0 {1,S} +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2210000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 902, + label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} 3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} """, kinetics = ArrheniusEP( - A = (10500000.0, 's^-1'), - n = 1.192, + A = (565000000.0, 's^-1'), + n = 0.19, alpha = 0, - E0 = (34.9116, 'kcal/mol'), + E0 = (9.22, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1600, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""""", + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 813, - label = "R3_D;doublebond_intra_pri_HDe;radadd_intra_cs2H", + index = 903, + label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHCd", group1 = """ 1 *1 R!H 1 {2,S} -2 *2 Cd 0 {1,S} {3,D} -3 *3 Cd 0 {2,D} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} """, group2 = """ -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} """, group3 = """ 1 *1 Cs 1 {2,S} {3,S} 2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2590000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 904, + label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} 3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} """, kinetics = ArrheniusEP( - A = (105000000.0, 's^-1'), - n = 1.192, + A = (733000000.0, 's^-1'), + n = 0.19, alpha = 0, - E0 = (54, 'kcal/mol'), + E0 = (16.94, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1600, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""""", + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 814, - label = "R3_T;triplebond_intra_H;radadd_intra_cs2H", + index = 905, + label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHCt", group1 = """ 1 *1 R!H 1 {2,S} -2 *2 Ct 0 {1,S} {3,T} -3 *3 Ct 0 {2,T} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} """, group2 = """ -1 *2 Ct 0 {2,T} -2 *3 Ct 0 {1,T} {3,S} -3 H 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} """, group3 = """ 1 *1 Cs 1 {2,S} {3,S} 2 H 0 {1,S} -3 H 0 {1,S} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (105000000.0, 's^-1'), - n = 1.192, + A = (1290000000.0, 's^-1'), + n = 0.19, alpha = 0, - E0 = (54, 'kcal/mol'), + E0 = (13.12, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1600, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""""", + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 816, - label = "R5_DS_allenic_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", + index = 906, + label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", group1 = """ -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,D} -4 *2 Cd 0 {3,D} {5,D} -5 *3 Cd 0 {4,D} +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} """, group2 = """ -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} """, group3 = """ -1 *1 Cd 1 {2,S} -2 H 0 {1,S} +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} """, kinetics = ArrheniusEP( - A = (282000000000.0, 's^-1'), - n = 0.12, + A = (1160000000.0, 's^-1'), + n = 0.19, alpha = 0, - E0 = (14.82, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (3000, 'K'), + E0 = (14.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""RRHO, CBS-QB3 treatment of H2C=C=CH-CH=CH. cyclization by gmagoon""", + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 907, + label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (41500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 908, + label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1910000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 909, + label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 910, + label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3540000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 911, + label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 912, + label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4580000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 913, + label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8060000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 914, + label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7250000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 915, + label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (260000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (5.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 916, + label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (418000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 917, + label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3030000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 918, + label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (773000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 919, + label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3540000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 920, + label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 921, + label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1760000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 922, + label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1580000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 923, + label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (56800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 924, + label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (544000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 925, + label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3940000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 926, + label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1010000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 927, + label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4600000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 928, + label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1300000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 929, + label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2290000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 930, + label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2060000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 931, + label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (73900000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (2.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 932, + label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (406000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 933, + label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2940000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 934, + label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (750000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 935, + label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3430000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 936, + label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (972000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 937, + label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1710000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 938, + label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1540000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 939, + label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (55100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 940, + label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (544000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 941, + label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3940000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 942, + label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1010000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 943, + label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4600000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 944, + label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1300000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 945, + label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2290000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 946, + label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2060000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 947, + label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (73900000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (2.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 948, + label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (40200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (1.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 949, + label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (291000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (1.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 950, + label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (74300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (0.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 951, + label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (340000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 952, + label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (96200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 953, + label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (169000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (4.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 954, + label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (152000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (5.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 955, + label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5460000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (-3.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 956, + label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 957, + label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (132000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 958, + label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (33700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 959, + label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (155000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (39.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 960, + label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (43700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (39.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 961, + label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (76900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (35.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 962, + label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (69200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 963, + label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2480000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 964, + label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (114000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 965, + label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (827000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 966, + label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (211000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 967, + label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (966000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (39.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 968, + label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (274000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (40.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 969, + label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (481000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 970, + label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (433000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (37.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 971, + label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15500000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 972, + label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (24900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 973, + label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (181000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 974, + label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (46100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 975, + label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (211000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (41.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 976, + label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (59800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (41.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 977, + label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (105000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (38.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 978, + label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (94600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (38.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 979, + label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3390000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 980, + label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 981, + label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (235000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 982, + label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (60000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 983, + label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (275000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 984, + label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (77800000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (37.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 985, + label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (137000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 986, + label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (123000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 987, + label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4410000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 988, + label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (24200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (35.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 989, + label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (175000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (35.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 990, + label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (44800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (35.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 991, + label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (205000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (42.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 992, + label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (58000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (43.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 993, + label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (102000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (39.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 994, + label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (91800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (40.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 995, + label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3290000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 996, + label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 997, + label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (235000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 998, + label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (60000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 999, + label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (275000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1000, + label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (77800000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (37.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1001, + label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (137000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1002, + label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (123000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1003, + label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4410000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1004, + label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1005, + label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1006, + label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4430000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1007, + label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20300000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1008, + label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5750000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1009, + label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1010, + label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1011, + label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (326000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1012, + label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4860000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1013, + label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (35200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1014, + label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8980000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1015, + label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (41100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1016, + label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1017, + label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1018, + label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18400000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1019, + label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (660000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1020, + label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (30400000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1021, + label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (220000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1022, + label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (56200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1023, + label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (257000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1024, + label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (72800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1025, + label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (128000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1026, + label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (115000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1027, + label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4130000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1028, + label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6640000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1029, + label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (48100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1030, + label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1031, + label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (56200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1032, + label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1033, + label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (28000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1034, + label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1035, + label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (902000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1036, + label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8640000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1037, + label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (62600000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1038, + label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1039, + label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (73100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1040, + label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1041, + label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (36400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1042, + label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32800000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1043, + label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1170000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1044, + label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6450000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1045, + label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (46700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1046, + label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1047, + label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (54600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1048, + label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15400000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1049, + label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (27200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1050, + label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (24500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1051, + label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (876000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1052, + label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8640000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1053, + label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (62600000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1054, + label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1055, + label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (73100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1056, + label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1057, + label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (36400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1058, + label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32800000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1059, + label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1170000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1060, + label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (638000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1061, + label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4620000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1062, + label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1180000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1063, + label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1064, + label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1530000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1065, + label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2690000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1066, + label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2420000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1067, + label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (86700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (3.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1068, + label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1069, + label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (94600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1070, + label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (24200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1071, + label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (111000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1072, + label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (31300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1073, + label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (55100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1074, + label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (49600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1075, + label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1780000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1076, + label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (81700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1077, + label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (592000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1078, + label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (151000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1079, + label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (692000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1080, + label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (196000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1081, + label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (344000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1082, + label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (310000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1083, + label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1084, + label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1085, + label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (129000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1086, + label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (33000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1087, + label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (151000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1088, + label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (42800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1089, + label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (75300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1090, + label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (67700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1091, + label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2430000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1092, + label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (23200000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1093, + label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (168000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1094, + label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (43000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1095, + label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (197000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1096, + label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (55700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1097, + label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (97900000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1098, + label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (88100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1099, + label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3160000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1100, + label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1101, + label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (126000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1102, + label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1103, + label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (147000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1104, + label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (41500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1105, + label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (73100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1106, + label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (65800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1107, + label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2360000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1108, + label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (23200000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1109, + label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (168000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1110, + label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (43000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1111, + label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (197000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1112, + label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (55700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1113, + label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (97900000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1114, + label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (88100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1115, + label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3160000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1116, + label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1720000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1117, + label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1118, + label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3170000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1119, + label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14500000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1120, + label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4110000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1121, + label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7230000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1122, + label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6510000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1123, + label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (233000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1124, + label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (382000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1125, + label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2770000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1126, + label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (707000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1127, + label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3240000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1128, + label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (916000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1129, + label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1610000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1130, + label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1450000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1131, + label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (51900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (4.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1132, + label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2390000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1133, + label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1134, + label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4420000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1135, + label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1136, + label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5730000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1137, + label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1138, + label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9070000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1139, + label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (325000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (4.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1140, + label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (522000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1141, + label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3780000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1142, + label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (966000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1143, + label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4420000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1144, + label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1250000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1145, + label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1146, + label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1980000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1147, + label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (71000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1148, + label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (680000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1149, + label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4920000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1150, + label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1260000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1151, + label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5750000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1152, + label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1630000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1153, + label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2860000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1154, + label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2580000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1155, + label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (92400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (1.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1156, + label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (507000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1157, + label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3670000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1158, + label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (938000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1159, + label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4290000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1160, + label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1220000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1161, + label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2140000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1162, + label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1920000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1163, + label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (68900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1164, + label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (680000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1165, + label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4920000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1166, + label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1260000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1167, + label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5750000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1168, + label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1630000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1169, + label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2860000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1170, + label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2580000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1171, + label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (92300000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (1.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1172, + label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (50200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (0.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1173, + label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (364000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (0.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1174, + label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (92900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1175, + label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (425000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1176, + label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (120000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1177, + label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (212000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1178, + label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (190000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (5.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1179, + label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6820000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (-4.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1180, + label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (22800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1181, + label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (165000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1182, + label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (42200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1183, + label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (193000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (38.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1184, + label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (54700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (39.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1185, + label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (96200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (35.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1186, + label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (86600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1187, + label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1188, + label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (143000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1189, + label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1030000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1190, + label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (264000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1191, + label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1210000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (38.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1192, + label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (342000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (39.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1193, + label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (602000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (35.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1194, + label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (541000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1195, + label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (19400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1196, + label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (31200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1197, + label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (226000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1198, + label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (57700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1199, + label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (264000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (40.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1200, + label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (74700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (41.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1201, + label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (131000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (37.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1202, + label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (118000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (38.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1203, + label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4240000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1204, + label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (40600000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1205, + label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (294000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1206, + label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (75000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1207, + label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (343000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1208, + label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (97200000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1209, + label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (171000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1210, + label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (154000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1211, + label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5510000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1212, + label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (30300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (35.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1213, + label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (219000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (35.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1214, + label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (56000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (35.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1215, + label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (256000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (42.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1216, + label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (72500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (42.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1217, + label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (128000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (39.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1218, + label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (115000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (40.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1219, + label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4110000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1220, + label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (40600000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1221, + label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (294000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1222, + label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (75000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1223, + label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (343000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1224, + label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (97200000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1225, + label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (171000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1226, + label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (154000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1227, + label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5510000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1228, + label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1229, + label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (21700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1230, + label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5540000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1231, + label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1232, + label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7180000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1233, + label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12600000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1234, + label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1235, + label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (407000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1236, + label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6070000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1237, + label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (44000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1238, + label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1239, + label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (51400000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1240, + label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1241, + label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1242, + label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (23000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1243, + label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (826000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1244, + label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (38000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1245, + label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (275000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1246, + label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (70300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1247, + label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (322000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1248, + label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (91000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1249, + label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (160000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1250, + label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (144000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1251, + label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5160000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1252, + label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1253, + label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (60100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1254, + label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15400000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1255, + label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (70300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1256, + label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (19900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1257, + label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (35000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1258, + label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (31500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1259, + label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1130000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1260, + label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10800000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1261, + label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (78200000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1262, + label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1263, + label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (91400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1264, + label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25900000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1265, + label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (45500000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1266, + label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (41000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1267, + label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1470000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1268, + label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8060000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1269, + label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (58400000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1270, + label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1271, + label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (68200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1272, + label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (19300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1273, + label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (34000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1274, + label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (30600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1275, + label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1276, + label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10800000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1277, + label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (78200000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1278, + label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1279, + label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (91400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1280, + label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25900000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1281, + label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (45500000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1282, + label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (41000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1283, + label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1470000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1284, + label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (798000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1285, + label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5780000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1286, + label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1480000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1287, + label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6760000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1288, + label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1910000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1289, + label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3360000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1290, + label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3030000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1291, + label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (108000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (2.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1292, + label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1293, + label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (118000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1294, + label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (30200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1295, + label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (138000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1296, + label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (39100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1297, + label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (68900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1298, + label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (62000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1299, + label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2220000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1300, + label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (102000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1301, + label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (740000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1302, + label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (189000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1303, + label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (865000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1304, + label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (245000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1305, + label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (431000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1306, + label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (388000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1307, + label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13900000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1308, + label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (22300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1309, + label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (162000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1310, + label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (41300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1311, + label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (189000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1312, + label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (53500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1313, + label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (94100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1314, + label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (84700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1315, + label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3030000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1316, + label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (29000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1317, + label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (210000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1318, + label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (53700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1319, + label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (246000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1320, + label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (69600000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1321, + label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (122000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1322, + label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (110000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1323, + label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3950000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1324, + label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (21700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1325, + label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (157000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1326, + label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (40100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1327, + label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (183000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1328, + label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (51900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1329, + label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (91300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1330, + label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (82200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1331, + label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2940000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1332, + label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (29000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1333, + label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (210000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1334, + label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (53700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1335, + label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (246000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1336, + label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (69600000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1337, + label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (122000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1338, + label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (110000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1339, + label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3950000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1340, + label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2150000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1341, + label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15500000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1342, + label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3970000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1343, + label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18200000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1344, + label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5140000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1345, + label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9050000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1346, + label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8140000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1347, + label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (292000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1348, + label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (399000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1349, + label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2890000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1350, + label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (738000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1351, + label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3380000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1352, + label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (957000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1353, + label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1680000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1354, + label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1510000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1355, + label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (54300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (1.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1356, + label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1357, + label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1358, + label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4620000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (6.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1359, + label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (21100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1360, + label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5990000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1361, + label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1362, + label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9470000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1363, + label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (339000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (1.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1364, + label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (546000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1365, + label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3950000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1366, + label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1010000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1367, + label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4620000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1368, + label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1310000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1369, + label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1370, + label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2070000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1371, + label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (74200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (3.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1372, + label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (710000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (3.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1373, + label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5140000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (3.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1374, + label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1310000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (3.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1375, + label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6010000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1376, + label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1377, + label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2990000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1378, + label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2690000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1379, + label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (96500000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (-0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1380, + label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (530000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1381, + label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3840000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1382, + label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (980000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1383, + label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4480000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1384, + label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1270000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1385, + label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2230000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1386, + label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2010000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1387, + label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (72000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (5.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1388, + label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (710000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (3.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1389, + label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5140000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (3.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1390, + label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1310000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (3.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1391, + label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6010000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1392, + label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1393, + label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2990000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1394, + label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2690000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1395, + label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (96500000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (-0.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1396, + label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (52500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (-2.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1397, + label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (380000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (-2.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1398, + label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (97000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (-2.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1399, + label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (444000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (4.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1400, + label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (126000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (5.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1401, + label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (221000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (1.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1402, + label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (199000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (2.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1403, + label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7130000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (-6.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1404, + label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (23800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1405, + label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (173000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1406, + label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (44100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1407, + label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (202000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (35.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1408, + label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (57100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1409, + label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1410, + label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (90400000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1411, + label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3240000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1412, + label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (149000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1413, + label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1080000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1414, + label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (276000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1415, + label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1260000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1416, + label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (357000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1417, + label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (628000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1418, + label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (566000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1419, + label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20300000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1420, + label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1421, + label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (236000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1422, + label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (60200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1423, + label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (276000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (37.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1424, + label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (78100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (38.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1425, + label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (137000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1426, + label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (124000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (35.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1427, + label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4430000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1428, + label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (42400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1429, + label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (307000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1430, + label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (78400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1431, + label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (359000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1432, + label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (102000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1433, + label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (179000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1434, + label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (161000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1435, + label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5760000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1436, + label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (31600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1437, + label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (229000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1438, + label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (58500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (32.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1439, + label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (268000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (39.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1440, + label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (75800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (40.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1441, + label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (133000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (36.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1442, + label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (120000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (37.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1443, + label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4300000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1444, + label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (42400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1445, + label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (307000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1446, + label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (78400000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1447, + label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (359000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (33.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1448, + label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (102000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (34.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1449, + label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (179000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1450, + label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (161000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1451, + label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5760000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1452, + label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3130000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1453, + label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (22700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1454, + label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5790000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1455, + label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (26500000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1456, + label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7510000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1457, + label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13200000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1458, + label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11900000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1459, + label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (426000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1460, + label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6350000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1461, + label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (46000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1462, + label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1463, + label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (53700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1464, + label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1465, + label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (26700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1466, + label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (24100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1467, + label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (862000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1468, + label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (39700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1469, + label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (287000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1470, + label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (73400000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1471, + label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (336000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1472, + label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (95100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1473, + label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (167000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1474, + label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (151000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1475, + label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5390000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1476, + label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8670000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1477, + label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (62800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1478, + label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1479, + label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (73400000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1480, + label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20800000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1481, + label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (36600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1482, + label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1483, + label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1180000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1484, + label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11300000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1485, + label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (81700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1486, + label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20900000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1487, + label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (95500000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1488, + label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (27000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1489, + label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (47600000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1490, + label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (42800000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1491, + label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1530000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (5.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1492, + label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8420000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1493, + label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (61000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1494, + label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1495, + label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (71300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1496, + label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20200000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1497, + label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (35500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1498, + label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (31900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1499, + label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1140000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1500, + label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11300000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1501, + label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (81700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1502, + label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20900000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (10.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1503, + label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (95500000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1504, + label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (27000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1505, + label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (47600000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (14.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1506, + label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (42800000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1507, + label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1530000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (5.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1508, + label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (834000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (4.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1509, + label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6040000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (4.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1510, + label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1540000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (4.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1511, + label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7060000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1512, + label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1513, + label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3510000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (8.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1514, + label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3160000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (9.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1515, + label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (113000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (-0.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1516, + label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1517, + label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (124000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1518, + label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (31600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1519, + label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (144000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1520, + label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (40900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1521, + label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (71900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1522, + label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (64700000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1523, + label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2320000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1524, + label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (107000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1525, + label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (773000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1526, + label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (197000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1527, + label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (904000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1528, + label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (256000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1529, + label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (450000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1530, + label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (405000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1531, + label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14500000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1532, + label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (23300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1533, + label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (169000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1534, + label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (43100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1535, + label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (197000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (29.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1536, + label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (55900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1537, + label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (98300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (26.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1538, + label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (88500000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1539, + label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3170000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1540, + label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (30300000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1541, + label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (220000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1542, + label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (56100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1543, + label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (257000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1544, + label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (72700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1545, + label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (128000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1546, + label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (115000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1547, + label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4120000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1548, + label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (22600000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1549, + label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (164000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1550, + label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (41900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (23.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1551, + label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (192000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (30.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1552, + label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (54300000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (31.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1553, + label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (95400000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (27.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1554, + label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (85900000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (28.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1555, + label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3080000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1556, + label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (30300000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1557, + label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (220000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1558, + label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (56100000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (17.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1559, + label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (257000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (24.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1560, + label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (72700000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (25.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1561, + label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (128000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (21.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1562, + label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (115000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (22.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1563, + label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4120000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (13.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1564, + label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2240000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1565, + label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16200000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (12.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1566, + label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4150000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (11.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1567, + label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (19000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (18.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1568, + label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5370000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (19.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1569, + label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9450000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (15.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1570, + label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8510000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (16.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1571, + label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (305000000000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (7.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1572, + label = "R9_SDSSSD;doublebond_intra_pri_2H;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,D} +3 *6 R!H 0 {2,D} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *8 R!H 0 {4,S} {6,S} +6 *9 R!H 0 {5,S} {7,D} +7 *5 R!H 0 {6,D} {8,S} +8 *2 {Cd,Ct,CO,N} 0 {7,S} {9,{D,T}} +9 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {8,{D,T}} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17100000000.0, 's^-1'), + n = 0.19, + alpha = 0, + E0 = (20.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training.py index cd8d94e497..08669817e6 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/.DS_Store b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/.DS_Store new file mode 100644 index 0000000000..5008ddfcf5 Binary files /dev/null and b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/.DS_Store differ diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/NIST.py b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/NIST.py new file mode 100644 index 0000000000..c48e738502 --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/NIST.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_R_Add_ExoTetCyclic/NIST" +shortDesc = u"" +longDesc = u""" + +""" +recommended = False + diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/depository.py b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/depository.py new file mode 100644 index 0000000000..fbd557f319 --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/depository.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_R_Add_ExoTetCyclic/depository" +shortDesc = u"" +longDesc = u""" + +""" +recommended = False + diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py new file mode 100644 index 0000000000..e8515ed288 --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py @@ -0,0 +1,4663 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_R_Add_ExoTetcyclic/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["R1_rad_R2_R3"], products=["R1_R2_Cycle", "R3_rad"], ownReverse=False) + +reverse = "Ring_Open_Rad_Addition" + +recipe(actions=[ + ['BREAK_BOND', '*2', 'S', '*3'], + ['FORM_BOND', '*1', 'S', '*2'], + ['LOSE_RADICAL', '*1', '1'], + ['GAIN_RADICAL', '*3', '1'], +]) + +entry( + index = 1, + label = "R1_rad_R2_R3", + group = "OR{R4, R5, R6, R7}", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 2, + label = "multiplebond_intra", + group = +""" +1 *2 {C,O} 0 {2,S} +2 *3 {C,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 3, + label = "radadd_intra", + group = +""" +1 *1 R!H 1 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 4, + label = "R4", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 {C,O} 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 5, + label = "R4_S", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 {C,O} 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 7, + label = "R4_S_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 C 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 8, + label = "R4_S_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 O 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 9, + label = "R4_D", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 {C,O} 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 11, + label = "R4_D_Cs", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 C 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 12, + label = "R4_D_O", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 O 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 13, + label = "R4_T", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 {C,O} 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 15, + label = "R4_T_Cs", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 C 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 16, + label = "R4_T_O", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 O 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 17, + label = "R4_B", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 {C,O} 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 19, + label = "R4_B_Cs", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 C 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 20, + label = "R4_B_O", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *2 {C,O} 0 {2,S} {4,S} +4 *3 O 0 {3,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 21, + label = "R5", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *5 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 {C,O} 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 22, + label = "R5_SS", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 {C,O} 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 24, + label = "R5_SS_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 C 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 25, + label = "R5_SS_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 O 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 26, + label = "R5_SD", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cd 0 {1,S} {3,D} +3 *5 Cd 0 {2,D} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 {C,O} 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 28, + label = "R5_SD_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cd 0 {1,S} {3,D} +3 *5 Cd 0 {2,D} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 C 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 29, + label = "R5_SD_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cd 0 {1,S} {3,D} +3 *5 Cd 0 {2,D} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 O 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 30, + label = "R5_DS", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 {C,O} 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 32, + label = "R5_DS_Cs", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 C 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 33, + label = "R5_DS_O", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 O 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 34, + label = "R5_ST", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Ct 0 {1,S} {3,T} +3 *5 Ct 0 {2,T} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 {C,O} 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 36, + label = "R5_ST_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Ct 0 {1,S} {3,T} +3 *5 Ct 0 {2,T} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 C 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 37, + label = "R5_ST_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Ct 0 {1,S} {3,T} +3 *5 Ct 0 {2,T} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 O 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 38, + label = "R5_TS", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 {C,O} 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 40, + label = "R5_TS_Cs", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 C 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 41, + label = "R5_TS_O", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 O 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 42, + label = "R5_SB", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *5 Cb 0 {2,B} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 {C,O} 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 44, + label = "R5_SB_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *5 Cb 0 {2,B} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 C 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 45, + label = "R5_SB_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *5 Cb 0 {2,B} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 O 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 46, + label = "R5_BS", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 {C,O} 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 48, + label = "R5_BS_Cs", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 C 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 49, + label = "R5_BS_O", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {C,O} 0 {3,S} {5,S} +5 *3 O 0 {4,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 50, + label = "R6", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *5 R!H {0,1,2S,2T} {3,{S,D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 51, + label = "R6_RSR", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,S} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *5 R!H 0 {3,{S,D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 52, + label = "R6_SSR", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *5 R!H 0 {3,{S,D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 53, + label = "R6_SSS", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 55, + label = "R6_SSS_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 C 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 56, + label = "R6_SSS_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 O 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 57, + label = "R6_SSM", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 59, + label = "R6_SSM_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 C 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 60, + label = "R6_SSM_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 O 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 61, + label = "R6_DSR", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *5 R!H 0 {3,{S,D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 62, + label = "R6_DSS", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 64, + label = "R6_DSS_Cs", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 C 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 65, + label = "R6_DSS_O", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 O 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 66, + label = "R6_DSM", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 68, + label = "R6_DSM_Cs", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 C 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 69, + label = "R6_DSM_O", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 O 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 70, + label = "R6_TSR", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *5 R!H 0 {3,{S,D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 71, + label = "R6_TSS", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 73, + label = "R6_TSS_Cs", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 C 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 74, + label = "R6_TSS_O", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 O 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 75, + label = "R6_TSM", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 77, + label = "R6_TSM_Cs", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 C 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 78, + label = "R6_TSM_O", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 O 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 79, + label = "R6_BSR", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *5 R!H 0 {3,{S,D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 80, + label = "R6_BSS", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 82, + label = "R6_BSS_Cs", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 C 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 83, + label = "R6_BSS_O", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 O 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 84, + label = "R6_BSM", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 86, + label = "R6_BSM_Cs", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 C 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 87, + label = "R6_BSM_O", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 O 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 88, + label = "R6_SMS", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 90, + label = "R6_SMS_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 C 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 91, + label = "R6_SMS_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 O 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 92, + label = "R6_SBB", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *5 Cb 0 {3,B} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 94, + label = "R6_SBB_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *5 Cb 0 {3,B} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 C 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 95, + label = "R6_SBB_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *5 Cb 0 {3,B} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 O 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 96, + label = "R6_BBS", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 {C,O} 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 98, + label = "R6_BBS_Cs", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 C 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 99, + label = "R6_BBS_O", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {C,O} 0 {4,S} {6,S} +6 *3 O 0 {5,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 100, + label = "R7", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H {0,1,2S,2T} {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *5 R!H {0,1,2S,2T} {4,{S,D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 101, + label = "R7_RSSR", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} +5 *5 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 102, + label = "R7_SSSR", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} +5 *5 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 103, + label = "R7_SSSS", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 105, + label = "R7_SSSS_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 106, + label = "R7_SSSS_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 107, + label = "R7_SSSM", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 109, + label = "R7_SSSM_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 110, + label = "R7_SSSM_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 111, + label = "R7_DSSR", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} +5 *5 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 112, + label = "R7_DSSS", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 114, + label = "R7_DSSS_Cs", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 115, + label = "R7_DSSS_O", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 116, + label = "R7_DSSM", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 118, + label = "R7_DSSM_Cs", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 119, + label = "R7_DSSM_O", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 120, + label = "R7_TSSR", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} +5 *5 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 121, + label = "R7_TSSS", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 123, + label = "R7_TSSS_Cs", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 124, + label = "R7_TSSS_O", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 125, + label = "R7_TSSM", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 127, + label = "R7_TSSM_Cs", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 128, + label = "R7_TSSM_O", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 129, + label = "R7_BSSR", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} +5 *5 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 130, + label = "R7_BSSS", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 132, + label = "R7_BSSS_Cs", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 133, + label = "R7_BSSS_O", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 134, + label = "R7_BSSM", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 136, + label = "R7_BSSM_Cs", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 137, + label = "R7_BSSM_O", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 138, + label = "R7_RSMS", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 139, + label = "R7_SSMS", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 141, + label = "R7_SSMS_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 142, + label = "R7_SSMS_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 143, + label = "R7_DSMS", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 145, + label = "R7_DSMS_Cs", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 146, + label = "R7_DSMS_O", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 147, + label = "R7_TSMS", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 149, + label = "R7_TSMS_Cs", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 150, + label = "R7_TSMS_O", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 151, + label = "R7_BSMS", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + + +entry( + index = 153, + label = "R7_BSMS_Cs", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 154, + label = "R7_BSMS_O", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 155, + label = "R7_SMSR", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} +5 *5 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 156, + label = "R7_SMSS", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 158, + label = "R7_SMSS_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 159, + label = "R7_SMSS_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 160, + label = "R7_SMSM", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 162, + label = "R7_SMSM_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 163, + label = "R7_SMSM_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 164, + label = "R7_BBSR", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} +5 *5 R!H 0 {4,{S,D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 165, + label = "R7_BBSS", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 167, + label = "R7_BBSS_Cs", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 168, + label = "R7_BBSS_O", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 169, + label = "R7_BBSM", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 171, + label = "R7_BBSM_Cs", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 172, + label = "R7_BBSM_O", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 173, + label = "R7_RSBB", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 174, + label = "R7_SSBB", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 176, + label = "R7_SSBB_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 177, + label = "R7_SSBB_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 178, + label = "R7_DSBB", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 180, + label = "R7_DSBB_Cs", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 181, + label = "R7_DSBB_O", + group = +""" +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 182, + label = "R7_TSBB", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 184, + label = "R7_TSBB_Cs", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 185, + label = "R7_TSBB_O", + group = +""" +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 186, + label = "R7_BSBB", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 188, + label = "R7_BSBB_Cs", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 189, + label = "R7_BSBB_O", + group = +""" +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 190, + label = "R7_SBBS", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 {C,O} 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 192, + label = "R7_SBBS_Cs", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 C 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 193, + label = "R7_SBBS_O", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 {C,O} 0 {5,S} {7,S} +7 *3 O 0 {6,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 194, + label = "doublebond_intra", + group = +""" +1 *2 {C,O} 0 {2,S} +2 *3 C 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 195, + label = "doublebond_intra_2H", + group = +""" +1 *2 {C,O} 0 {2,S} +2 *3 C 0 {1,S} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 196, + label = "doublebond_intra_2H_pri", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 197, + label = "doublebond_intra_2H_secNd", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 198, + label = "doublebond_intra_2H_secDe", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 199, + label = "doublebond_intra_HNd", + group = +""" +1 *2 {C,O} 0 {2,S} +2 *3 C 0 {1,S} {3,S} {4,S} +3 H 0 {2,S} +4 {Cs,O} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 200, + label = "doublebond_intra_HNd_pri", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 201, + label = "doublebond_intra_HNd_secNd", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 202, + label = "doublebond_intra_HNd_secDe", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 203, + label = "doublebond_intra_HDe", + group = +""" +1 *2 {C,O} 0 {2,S} +2 *3 C 0 {1,S} {3,S} {4,S} +3 H 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 204, + label = "doublebond_intra_HDe_pri", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 205, + label = "doublebond_intra_HCd_pri", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 206, + label = "doublebond_intra_HCt_pri", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 207, + label = "doublebond_intra_HDe_secNd", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 208, + label = "doublebond_intra_HDe_secDe", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 209, + label = "doublebond_intra_NdNd", + group = +""" +1 *2 {C,O} 0 {2,S} +2 *3 C 0 {1,S} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cs,O} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 210, + label = "doublebond_intra_NdNd_pri", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 211, + label = "doublebond_intra_NdNd_secNd", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 212, + label = "doublebond_intra_NdNd_secDe", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 213, + label = "doublebond_intra_NdDe", + group = +""" +1 *2 {C,O} 0 {2,S} +2 *3 C 0 {1,S} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 212, + label = "doublebond_intra_NdDe_pri", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 215, + label = "doublebond_intra_NdCd_pri", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 216, + label = "doublebond_intra_NdCt_pri", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 217, + label = "doublebond_intra_NdDe_secNd", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 214, + label = "doublebond_intra_NdDe_secDe", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 215, + label = "doublebond_intra_DeDe", + group = +""" +1 *2 {C,O} 0 {2,S} +2 *3 C 0 {1,S} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 216, + label = "doublebond_intra_DeDe_pri", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 217, + label = "doublebond_intra_DeDe_secNd", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 218, + label = "doublebond_intra_DeDe_secDe", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 C 0 {1,S} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + + +entry( + index = 223, + label = "carbonylbond_intra", + group = +""" +1 *2 {C,O} 0 {2,S} +2 *3 O 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 224, + label = "carbonylbond_intra_H", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 O 0 {1,S} +3 H 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 225, + label = "carbonylbond_intra_Nd", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 O 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 226, + label = "carbonylbond_intra_De", + group = +""" +1 *2 {C,O} 0 {2,S} {3,S} +2 *3 O 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 227, + label = "radadd_intra_cs", + group = +""" +1 *1 Cs 1 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 228, + label = "radadd_intra_cs2H", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 229, + label = "radadd_intra_csHNd", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 230, + label = "radadd_intra_csHDe", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 235, + label = "radadd_intra_csHCd", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 236, + label = "radadd_intra_csHCt", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 237, + label = "radadd_intra_csNdNd", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 232, + label = "radadd_intra_csNdDe", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 239, + label = "radadd_intra_csNdCd", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 240, + label = "radadd_intra_csNdCt", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 241, + label = "radadd_intra_csDeDe", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 234, + label = "radadd_intra_O", + group = +""" +1 *1 O 1 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 235, + label = "radadd_intra_Cb", + group = +""" +1 *1 Cb 1 +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 236, + label = "radadd_intra_cdsingle", + group = +""" +1 *1 Cd 1 {2,S} +2 R 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 237, + label = "radadd_intra_cdsingleH", + group = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 238, + label = "radadd_intra_cdsingleNd", + group = +""" +1 *1 Cd 1 {2,S} +2 {Cs,O} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 239, + label = "radadd_intra_cdsingleDe", + group = +""" +1 *1 Cd 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 240, + label = "radadd_intra_cddouble", + group = +""" +1 *1 Cd 1 {2,D} +2 Cd 0 {1,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 241, + label = "radadd_intra_CO", + group = +""" +1 *1 CO 1 {2,D} +2 O 0 {1,D} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +entry( + index = 242, + label = "radadd_intra_Ct", + group = +""" +1 *1 Ct 1 {2,T} +2 Ct 0 {1,T} +""", + kinetics = None, + reference = None, + referenceType = "", + shortDesc = u"""""", + longDesc = +u""" + +""", + ) + +tree( +""" +L1: R1_rad_R2_R3 + L2: R4 + L3: R4_S + L4: R4_S_Cs + L4: R4_S_O + L3: R4_D + L4: R4_D_Cs + L4: R4_D_O + L3: R4_T + L4: R4_T_Cs + L4: R4_T_O + L3: R4_B + L4: R4_B_Cs + L4: R4_B_O + L2: R5 + L3: R5_SS + L4: R5_SS_Cs + L4: R5_SS_O + L3: R5_SD + L4: R5_SD_Cs + L4: R5_SD_O + L3: R5_DS + L4: R5_DS_Cs + L4: R5_DS_O + L3: R5_ST + L4: R5_ST_Cs + L4: R5_ST_O + L3: R5_TS + L4: R5_TS_Cs + L4: R5_TS_O + L3: R5_SB + L4: R5_SB_Cs + L4: R5_SB_O + L3: R5_BS + L4: R5_BS_Cs + L4: R5_BS_O + L2: R6 + L3: R6_RSR + L4: R6_SSR + L5: R6_SSS + L6: R6_SSS_Cs + L6: R6_SSS_O + L5: R6_SSM + L6: R6_SSM_Cs + L6: R6_SSM_O + L4: R6_DSR + L5: R6_DSS + L6: R6_DSS_Cs + L6: R6_DSS_O + L5: R6_DSM + L6: R6_DSM_Cs + L6: R6_DSM_O + L4: R6_TSR + L5: R6_TSS + L6: R6_TSS_Cs + L6: R6_TSS_O + L5: R6_TSM + L6: R6_TSM_Cs + L6: R6_TSM_O + L4: R6_BSR + L5: R6_BSS + L6: R6_BSS_Cs + L6: R6_BSS_O + L5: R6_BSM + L6: R6_BSM_Cs + L6: R6_BSM_O + L3: R6_SMS + L4: R6_SMS_Cs + L4: R6_SMS_O + L3: R6_SBB + L4: R6_SBB_Cs + L4: R6_SBB_O + L3: R6_BBS + L4: R6_BBS_Cs + L4: R6_BBS_O + L2: R7 + L3: R7_RSSR + L4: R7_SSSR + L5: R7_SSSS + L6: R7_SSSS_Cs + L6: R7_SSSS_O + L5: R7_SSSM + L6: R7_SSSM_Cs + L6: R7_SSSM_O + L4: R7_DSSR + L5: R7_DSSS + L6: R7_DSSS_Cs + L6: R7_DSSS_O + L5: R7_DSSM + L6: R7_DSSM_Cs + L6: R7_DSSM_O + L4: R7_TSSR + L5: R7_TSSS + L6: R7_TSSS_Cs + L6: R7_TSSS_O + L5: R7_TSSM + L6: R7_TSSM_Cs + L6: R7_TSSM_O + L4: R7_BSSR + L5: R7_BSSS + L6: R7_BSSS_Cs + L6: R7_BSSS_O + L5: R7_BSSM + L6: R7_BSSM_Cs + L6: R7_BSSM_O + L3: R7_RSMS + L4: R7_SSMS + L5: R7_SSMS_Cs + L5: R7_SSMS_O + L4: R7_DSMS + L5: R7_DSMS_Cs + L5: R7_DSMS_O + L4: R7_TSMS + L5: R7_TSMS_Cs + L5: R7_TSMS_O + L4: R7_BSMS + L5: R7_BSMS_Cs + L5: R7_BSMS_O + L3: R7_SMSR + L4: R7_SMSS + L5: R7_SMSS_Cs + L5: R7_SMSS_O + L4: R7_SMSM + L5: R7_SMSM_Cs + L5: R7_SMSM_O + L3: R7_BBSR + L4: R7_BBSS + L5: R7_BBSS_Cs + L5: R7_BBSS_O + L4: R7_BBSM + L5: R7_BBSM_Cs + L5: R7_BBSM_O + L3: R7_RSBB + L4: R7_SSBB + L5: R7_SSBB_Cs + L5: R7_SSBB_O + L4: R7_DSBB + L5: R7_DSBB_Cs + L5: R7_DSBB_O + L4: R7_TSBB + L5: R7_TSBB_Cs + L5: R7_TSBB_O + L4: R7_BSBB + L5: R7_BSBB_Cs + L5: R7_BSBB_O + L3: R7_SBBS + L4: R7_SBBS_Cs + L4: R7_SBBS_O +L1: multiplebond_intra + L2: doublebond_intra + L3: doublebond_intra_2H + L4: doublebond_intra_2H_pri + L4: doublebond_intra_2H_secNd + L4: doublebond_intra_2H_secDe + L3: doublebond_intra_HNd + L4: doublebond_intra_HNd_pri + L4: doublebond_intra_HNd_secNd + L4: doublebond_intra_HNd_secDe + L3: doublebond_intra_HDe + L4: doublebond_intra_HDe_pri + L5: doublebond_intra_HCd_pri + L5: doublebond_intra_HCt_pri + L4: doublebond_intra_HDe_secNd + L4: doublebond_intra_HDe_secDe + L3: doublebond_intra_NdNd + L4: doublebond_intra_NdNd_pri + L4: doublebond_intra_NdNd_secNd + L4: doublebond_intra_NdNd_secDe + L3: doublebond_intra_NdDe + L4: doublebond_intra_NdDe_pri + L5: doublebond_intra_NdCd_pri + L5: doublebond_intra_NdCt_pri + L4: doublebond_intra_NdDe_secNd + L4: doublebond_intra_NdDe_secDe + L3: doublebond_intra_DeDe + L4: doublebond_intra_DeDe_pri + L4: doublebond_intra_DeDe_secNd + L4: doublebond_intra_DeDe_secDe + L2: carbonylbond_intra + L3: carbonylbond_intra_H + L3: carbonylbond_intra_Nd + L3: carbonylbond_intra_De +L1: radadd_intra + L2: radadd_intra_cs + L3: radadd_intra_cs2H + L3: radadd_intra_csHNd + L3: radadd_intra_csHDe + L4: radadd_intra_csHCd + L4: radadd_intra_csHCt + L3: radadd_intra_csNdNd + L3: radadd_intra_csNdDe + L4: radadd_intra_csNdCd + L4: radadd_intra_csNdCt + L3: radadd_intra_csDeDe + L2: radadd_intra_O + L2: radadd_intra_Cb + L2: radadd_intra_cdsingle + L3: radadd_intra_cdsingleH + L3: radadd_intra_cdsingleNd + L3: radadd_intra_cdsingleDe + L2: radadd_intra_cddouble + L2: radadd_intra_CO + L2: radadd_intra_Ct +""" +) + +forbidden( + label = "bond21", + group = +""" +1 *2 R!H 0 {2,{S,D}} +2 *1 R!H 1 {1,{S,D}} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", + +) diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/rules.py b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/rules.py new file mode 100644 index 0000000000..5ebe254681 --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/rules.py @@ -0,0 +1,1337 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_R_Add_ExoTetcyclic/groups" +shortDesc = u"" +longDesc = u""" + +""" +recommended = True + +entry( + index = 812, + label = "R1_rad_R2_R3;Y_rad_intra", + group1 = "OR{R2OOH, R3OOH, R4OOH, R5OOH, R2OOR, R3OOR, R4OOR, R5OOR}", + group2 = +""" +1 *1 R 1 +""", + kinetics = ArrheniusEP( + A = (100000000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 0, + shortDesc = u"""""", + longDesc = +u""" + +""", + +) + +entry( + index = 813, + label = "R2OOH_S;C_pri_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 *4 C 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3980000000000.0, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 813, + label = "R2OOR_S;C_pri_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 R!H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 *4 C 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3980000000000.0, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 814, + label = "R2OOH_S;C_sec_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 *4 C 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1380000000000.0, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 814, + label = "R2OOR_S;C_sec_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 R!H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 *4 C 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1380000000000.0, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 815, + label = "R2OOR_S;C_ter_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 R!H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3090000000000.0, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 815, + label = "R2OOH_S;C_ter_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3090000000000.0, 's^-1', '*|/', 1.2), + n = 0, + alpha = (1.3, '', '+|-', 0.3), + E0 = (37, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 816, + label = "R3OOH_SS;C_pri_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 *4 C 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (447000000000.0, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 816, + label = "R3OOR_SS;C_pri_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 R!H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 *4 C 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (447000000000.0, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 817, + label = "R3OOH_SS;C_sec_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 *4 C 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (204000000000.0, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 817, + label = "R3OOR_SS;C_sec_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 R!H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 *4 C 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (204000000000.0, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 818, + label = "R3OOR_SS;C_ter_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 R!H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (331000000000.0, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 818, + label = "R3OOH_SS;C_ter_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (331000000000.0, 's^-1', '*|/', 1.74), + n = 0, + alpha = (1, '', '+|-', 0.1), + E0 = (38.2, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 819, + label = "R4OOR_SSS;C_pri_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 {Cd,Cs,CO} 0 {3,S} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 R!H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 *4 C 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (51300000000.0, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (14.8, 'kcal/mol', '+|-', 2), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 819, + label = "R4OOH_SSS;C_pri_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 {Cd,Cs,CO} 0 {3,S} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 *4 C 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (51300000000.0, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (14.8, 'kcal/mol', '+|-', 2), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 820, + label = "R4OOR_SSS;C_sec_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 {Cd,Cs,CO} 0 {3,S} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 R!H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 *4 C 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (36300000000.0, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (13, 'kcal/mol', '+|-', 2.5), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 820, + label = "R4OOH_SSS;C_sec_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 {Cd,Cs,CO} 0 {3,S} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 *4 C 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (36300000000.0, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (13, 'kcal/mol', '+|-', 2.5), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 821, + label = "R4OOR_SSS;C_ter_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 {Cd,Cs,CO} 0 {3,S} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 R!H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25700000000.0, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (11.5, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 821, + label = "R4OOH_SSS;C_ter_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 {Cd,Cs,CO} 0 {3,S} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25700000000.0, 's^-1', '*|/', 1.41), + n = 0, + alpha = 0, + E0 = (11.5, 'kcal/mol', '+|-', 3), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 2, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" + +""", + +) + +entry( + index = 822, + label = "R2OOR_S;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 R!H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (600000000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" + +""", + +) + +entry( + index = 822, + label = "R2OOH_S;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (600000000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" + +""", + +) + +entry( + index = 823, + label = "R3OOR_SS;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 R!H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (75000000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (15.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" + +""", + +) + +entry( + index = 823, + label = "R3OOH_SS;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (75000000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (15.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" + +""", + +) + +entry( + index = 824, + label = "R4OOR_SSS;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 {Cd,Cs,CO} 0 {3,S} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 R!H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9380000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" + +""", + +) + +entry( + index = 824, + label = "R4OOH_SSS;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 {Cd,Cs,CO} 0 {3,S} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9380000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" + +""", + +) + +entry( + index = 825, + label = "R5OOH_SSSS;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 {Cd,Cs,CO} 0 {3,S} {5,S} +5 {Cd,Cs,CO} 0 {4,S} {6,S} +6 *2 O 0 {5,S} {7,S} +7 *3 O 0 {6,S} {8,S} +8 H 0 {7,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1170000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" + +""", + +) + +entry( + index = 825, + label = "R5OOR_SSSS;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs,CO} 0 {2,S} {4,S} +4 {Cd,Cs,CO} 0 {3,S} {5,S} +5 {Cd,Cs,CO} 0 {4,S} {6,S} +6 *2 O 0 {5,S} {7,S} +7 *3 O 0 {6,S} {8,S} +8 R!H 0 {7,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1170000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" + +""", + +) + +entry( + index = 826, + label = "R5OOR_SSSSCO;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs} 0 {2,S} {4,S} +4 {Cd,Cs} 0 {3,S} {5,S} +5 CO 0 {4,S} {6,S} +6 *2 O 0 {5,S} {7,S} +7 *3 O 0 {6,S} {8,S} +8 R!H 0 {7,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (127000000.0, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", + longDesc = +u""" + +""", + +) + +entry( + index = 826, + label = "R5OOH_SSSSCO;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs} 0 {2,S} {4,S} +4 {Cd,Cs} 0 {3,S} {5,S} +5 CO 0 {4,S} {6,S} +6 *2 O 0 {5,S} {7,S} +7 *3 O 0 {6,S} {8,S} +8 H 0 {7,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (127000000.0, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", + longDesc = +u""" + +""", + +) + +entry( + index = 827, + label = "R2OOR_SCO;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 CO 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 R!H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6920000000000000.0, 's^-1'), + n = -0.53, + alpha = 0, + E0 = (24.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", + longDesc = +u""" + +""", + +) + +entry( + index = 827, + label = "R2OOH_SCO;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 CO 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6920000000000000.0, 's^-1'), + n = -0.53, + alpha = 0, + E0 = (24.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 5, + shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", + longDesc = +u""" + +""", + +) + +entry( + index = 828, + label = "R4OOR_SSSCO;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs} 0 {2,S} {4,S} +4 CO 0 {3,S} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 R!H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (127000000.0, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", + longDesc = +u""" + +""", + +) + +entry( + index = 828, + label = "R4OOH_SSSCO;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 {Cd,Cs} 0 {2,S} {4,S} +4 CO 0 {3,S} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (127000000.0, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", + longDesc = +u""" + +""", + +) + +entry( + index = 829, + label = "R3OOH_SSCO;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 CO 0 {2,S} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (127000000.0, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", + longDesc = +u""" + +""", + +) + +entry( + index = 829, + label = "R3OOR_SSCO;Cs_rad_intra", + group1 = +""" +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S} {3,S} +3 CO 0 {2,S} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 R!H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (127000000.0, 's^-1'), + n = 0.77, + alpha = 0, + E0 = (18.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + reference = None, + referenceType = "", + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", + longDesc = +u""" + +""", + +) + diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/training.py b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/training.py new file mode 100644 index 0000000000..1a9249bc3b --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/training.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_R_Add_Exocyclic/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" +recommended = True diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/NIST.py b/input/kinetics/families/Intra_R_Add_Exocyclic/NIST.py index 54818feebf..79e3373825 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/NIST.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/depository.py b/input/kinetics/families/Intra_R_Add_Exocyclic/depository.py index dba83d886f..cb1b96a984 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/depository.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py index e1814a4cd1..8d4488f82a 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py @@ -23,16 +23,11 @@ label = "Rn", group = "OR{R4, R5, R6, R7}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40,21 +35,15 @@ label = "multiplebond_intra", group = """ -1 *2 {Cd,Ct,CO} 0 {2,{D,T}} -2 *3 {Cd,Ct,Od,Cdd} 0 {1,{D,T}} +1 *2 {Cd,Ct,CO,N} 0 {2,{D,T}} +2 *3 {Cd,Ct,Od,Cdd,N} 0 {1,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -65,16 +54,11 @@ 1 *1 R!H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82,23 +66,17 @@ label = "R4", group = """ -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od,Cdd} 0 {3,{D,T}} +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,S} +3 *2 {Cd,Ct,CO,N} 0 {2,S} {4,{D,T}} +4 *3 {Cd,Ct,Od,Cdd,N} 0 {3,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -112,17 +90,11 @@ 4 *3 {Cd,Ct,Od,Cdd} 0 {3,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -136,17 +108,11 @@ 4 *3 {Cd,Cdd} 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -160,16 +126,11 @@ 4 *3 Ct 0 {3,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -183,16 +144,11 @@ 4 *3 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -206,17 +162,11 @@ 4 *3 {Cd,Ct,Od,Cdd} 0 {3,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -230,17 +180,11 @@ 4 *3 {Cd,Cdd} 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -254,16 +198,11 @@ 4 *3 Ct 0 {3,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -277,16 +216,11 @@ 4 *3 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -300,17 +234,11 @@ 4 *3 {Cd,Ct,Od,Cdd} 0 {3,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -324,17 +252,11 @@ 4 *3 {Cd,Cdd} 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -348,16 +270,11 @@ 4 *3 Ct 0 {3,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -371,16 +288,11 @@ 4 *3 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -394,17 +306,11 @@ 4 *3 {Cd,Ct,Od,Cdd} 0 {3,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -418,17 +324,11 @@ 4 *3 {Cd,Cdd} 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -442,16 +342,11 @@ 4 *3 Ct 0 {3,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -465,58 +360,49 @@ 4 *3 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 21, label = "R5", - group = "OR{R5_SS, R5_SD, R5_DS, R5_ST, R5_TS, R5_SB, R5_BS}", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *5 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {4,{D,T}} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 22, label = "R5_SS", - group = + group = """ -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Cdd} 0 {4,{D,T}} +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -531,17 +417,11 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -556,16 +436,11 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -580,16 +455,11 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -597,24 +467,18 @@ label = "R5_SD", group = """ -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Cdd} 0 {4,{D,T}} +1 *1 R!H 1 {2,S} +2 *4 Cd 0 {1,S} {3,D} +3 *5 Cd 0 {2,D} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -630,17 +494,11 @@ """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -655,16 +513,11 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -679,16 +532,11 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -696,24 +544,18 @@ label = "R5_DS", group = """ -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Cdd} 0 {4,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -728,17 +570,11 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -753,16 +589,11 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -777,16 +608,11 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -794,24 +620,18 @@ label = "R5_ST", group = """ -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Cdd} 0 {4,{D,T}} +1 *1 R!H 1 {2,S} +2 *4 Ct 0 {1,S} {3,T} +3 *5 Ct 0 {2,T} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -826,17 +646,11 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -851,16 +665,11 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -875,16 +684,11 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -892,24 +696,18 @@ label = "R5_TS", group = """ -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Cdd} 0 {4,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -924,17 +722,11 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -949,16 +741,11 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -973,16 +760,11 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -990,24 +772,18 @@ label = "R5_SB", group = """ -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Cdd} 0 {4,{D,T}} +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *5 Cb 0 {2,B} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -1022,17 +798,11 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -1047,16 +817,11 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1071,16 +836,11 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1088,24 +848,18 @@ label = "R5_BS", group = """ -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od,Cdd} 0 {4,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO,N} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od,Cdd,N} 0 {4,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -1120,17 +874,11 @@ 5 *3 {Cd,Cdd} 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( @@ -1145,16 +893,11 @@ 5 *3 Ct 0 {4,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1169,3797 +912,3007 @@ 5 *3 Od 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 50, label = "R6", - group = "OR{R6_RSR, R6_SMS, R6_SBB, R6_BBS}", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *5 R!H {0,1,2S,2T} {3,{S,D,T,B}} {5,S} +5 *2 {Cd,Ct,CO,N} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd,Cdd,N} 0 {5,{D,T}} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 51, label = "R6_RSR", - group = + group = """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} 4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} +5 *2 {Cd,Ct,CO,N} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od,Cdd,N} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 52, label = "R6_SSR", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} 4 *5 R!H 0 {3,{S,D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 53, label = "R6_SSS", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 54, label = "R6_SSS_D", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 55, label = "R6_SSS_T", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 56, label = "R6_SSS_CO", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 57, label = "R6_SSM", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 58, label = "R6_SSM_D", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 59, label = "R6_SSM_T", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 60, label = "R6_SSM_CO", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 61, label = "R6_DSR", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} 4 *5 R!H 0 {3,{S,D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 62, label = "R6_DSS", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 63, label = "R6_DSS_D", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 64, label = "R6_DSS_T", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 65, label = "R6_DSS_CO", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 66, label = "R6_DSM", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 67, label = "R6_DSM_D", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 68, label = "R6_DSM_T", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 69, label = "R6_DSM_CO", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 70, label = "R6_TSR", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} 4 *5 R!H 0 {3,{S,D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 71, label = "R6_TSS", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 72, label = "R6_TSS_D", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 73, label = "R6_TSS_T", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 74, label = "R6_TSS_CO", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 75, label = "R6_TSM", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 76, label = "R6_TSM_D", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 77, label = "R6_TSM_T", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 78, label = "R6_TSM_CO", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 79, label = "R6_BSR", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} 4 *5 R!H 0 {3,{S,D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 80, label = "R6_BSS", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 81, label = "R6_BSS_D", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 82, label = "R6_BSS_T", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 83, label = "R6_BSS_CO", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 84, label = "R6_BSM", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} 6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 85, label = "R6_BSM_D", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 86, label = "R6_BSM_T", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 87, label = "R6_BSM_CO", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 88, label = "R6_SMS", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} 4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} +5 *2 {Cd,Ct,CO,N} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od,Cdd,N} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 89, label = "R6_SMS_D", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 90, label = "R6_SMS_T", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 91, label = "R6_SMS_CO", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 92, label = "R6_SBB", - group = + group = """ -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 *5 Cb 0 {3,B} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} +1 *1 R!H 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *5 Cb 0 {3,B} {5,S} +5 *2 {Cd,Ct,CO,N} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od,Cdd,N} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 93, label = "R6_SBB_D", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} +3 *6 Cbf 0 {2,B} {4,B} 4 *5 Cb 0 {3,B} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 94, label = "R6_SBB_T", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} +3 *6 Cbf 0 {2,B} {4,B} 4 *5 Cb 0 {3,B} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 95, label = "R6_SBB_CO", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} +3 *6 Cbf 0 {2,B} {4,B} 4 *5 Cb 0 {3,B} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 96, label = "R6_BBS", - group = + group = """ -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od,Cdd} 0 {5,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 {Cd,Ct,CO,N} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od,Cdd,N} 0 {5,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 97, label = "R6_BBS_D", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} 6 *3 {Cd,Cdd} 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 98, label = "R6_BBS_T", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Ct 0 {4,S} {6,T} 6 *3 Ct 0 {5,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 99, label = "R6_BBS_CO", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 CO 0 {4,S} {6,D} 6 *3 Od 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 100, label = "R7", - group = "OR{R7_RSSR, R7_RSMS, R7_SMSR, R7_BBSR, R7_RSBB, R7_SBBS}", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H {0,1,2S,2T} {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *5 R!H {0,1,2S,2T} {4,{S,D,T,B}} {6,S} +6 *2 {Cd,Ct,CO,N} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od,Cdd,N} 0 {6,{D,T}} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 101, label = "R7_RSSR", - group = + group = """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} 5 *5 R!H 0 {4,{S,D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} +6 *2 {Cd,Ct,CO,N} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od,Cdd,N} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 102, label = "R7_SSSR", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} 5 *5 R!H 0 {4,{S,D,T,B}} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 103, label = "R7_SSSS", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 104, label = "R7_SSSS_D", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 105, label = "R7_SSSS_T", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 106, label = "R7_SSSS_CO", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 107, label = "R7_SSSM", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 108, label = "R7_SSSM_D", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 109, label = "R7_SSSM_T", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 110, label = "R7_SSSM_CO", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 111, label = "R7_DSSR", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} 5 *5 R!H 0 {4,{S,D,T,B}} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 112, label = "R7_DSSS", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 113, label = "R7_DSSS_D", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 114, label = "R7_DSSS_T", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 115, label = "R7_DSSS_CO", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 116, label = "R7_DSSM", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 117, label = "R7_DSSM_D", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 118, label = "R7_DSSM_T", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 119, label = "R7_DSSM_CO", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 120, label = "R7_TSSR", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} 5 *5 R!H 0 {4,{S,D,T,B}} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 121, label = "R7_TSSS", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 122, label = "R7_TSSS_D", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 123, label = "R7_TSSS_T", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 124, label = "R7_TSSS_CO", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 125, label = "R7_TSSM", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 126, label = "R7_TSSM_D", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 127, label = "R7_TSSM_T", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 128, label = "R7_TSSM_CO", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 129, label = "R7_BSSR", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} 5 *5 R!H 0 {4,{S,D,T,B}} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 130, label = "R7_BSSS", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 131, label = "R7_BSSS_D", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 132, label = "R7_BSSS_T", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 133, label = "R7_BSSS_CO", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 134, label = "R7_BSSM", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 135, label = "R7_BSSM_D", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 136, label = "R7_BSSM_T", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 137, label = "R7_BSSM_CO", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 138, label = "R7_RSMS", - group = + group = """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} +6 *2 {Cd,Ct,CO,N} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od,Cdd,N} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 139, label = "R7_SSMS", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 140, label = "R7_SSMS_D", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 141, label = "R7_SSMS_T", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 142, label = "R7_SSMS_CO", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 143, label = "R7_DSMS", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 144, label = "R7_DSMS_D", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 145, label = "R7_DSMS_T", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 146, label = "R7_DSMS_CO", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 147, label = "R7_TSMS", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 148, label = "R7_TSMS_D", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 149, label = "R7_TSMS_T", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 150, label = "R7_TSMS_CO", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 151, label = "R7_BSMS", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 152, label = "R7_BSMS_D", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 153, label = "R7_BSMS_T", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 154, label = "R7_BSMS_CO", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 155, label = "R7_SMSR", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} 5 *5 R!H 0 {4,{S,D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} +6 *2 {Cd,Ct,CO,N} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od,Cdd,N} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 156, label = "R7_SMSS", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 157, label = "R7_SMSS_D", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 158, label = "R7_SMSS_T", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 159, label = "R7_SMSS_CO", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 160, label = "R7_SMSM", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 161, label = "R7_SMSM_D", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 162, label = "R7_SMSM_T", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 163, label = "R7_SMSM_CO", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 164, label = "R7_BBSR", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} +3 *6 Cb 0 {2,B} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} 5 *5 R!H 0 {4,{S,D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} +6 *2 {Cd,Ct,CO,N} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od,Cdd,N} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 165, label = "R7_BBSS", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 Cb 0 {2,B} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 166, label = "R7_BBSS_D", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 Cb 0 {2,B} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 167, label = "R7_BBSS_T", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 Cb 0 {2,B} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 168, label = "R7_BBSS_CO", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 Cb 0 {2,B} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 169, label = "R7_BBSM", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 170, label = "R7_BBSM_D", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 171, label = "R7_BBSM_T", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 172, label = "R7_BBSM_CO", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} 5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 173, label = "R7_RSBB", - group = + group = """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} +6 *2 {Cd,Ct,CO,N} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od,Cdd,N} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 174, label = "R7_SSBB", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 175, label = "R7_SSBB_D", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 176, label = "R7_SSBB_T", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 177, label = "R7_SSBB_CO", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 178, label = "R7_DSBB", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 179, label = "R7_DSBB_D", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 180, label = "R7_DSBB_T", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 181, label = "R7_DSBB_CO", - group = + group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 182, label = "R7_TSBB", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 183, label = "R7_TSBB_D", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 184, label = "R7_TSBB_T", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 185, label = "R7_TSBB_CO", - group = + group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 186, label = "R7_BSBB", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} 7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 187, label = "R7_BSBB_D", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 188, label = "R7_BSBB_T", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 189, label = "R7_BSBB_CO", - group = + group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 190, label = "R7_SBBS", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} 5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od,Cdd} 0 {6,{D,T}} +6 *2 {Cd,Ct,CO,N} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od,Cdd,N} 0 {6,{D,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 191, label = "R7_SBBS_D", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Cd 0 {5,S} {7,D} 7 *3 {Cd,Cdd} 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ("May 2 2013","Fariba Seyedzadeh Khanshan ","action","""Fariba added Cdd atom type to *3."""), - ], ) entry( index = 192, label = "R7_SBBS_T", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 Ct 0 {5,S} {7,T} 7 *3 Ct 0 {6,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 193, label = "R7_SBBS_CO", - group = + group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 CO 0 {5,S} {7,D} 7 *3 Od 0 {6,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 194, label = "doublebond_intra", - group = + group = """ 1 *2 Cd 0 {2,D} 2 *3 {Cd,Cdd} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 195, label = "doublebond_intra_2H", - group = + group = """ 1 *2 Cd 0 {2,D} 2 *3 Cd 0 {1,D} {3,S} {4,S} @@ -4967,16 +3920,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4991,16 +3939,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5015,16 +3958,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5039,16 +3977,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5062,16 +3995,11 @@ 4 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5086,16 +4014,11 @@ 5 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5110,16 +4033,11 @@ 5 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5134,16 +4052,11 @@ 5 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5157,16 +4070,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5181,22 +4089,55 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 205, + label = "doublebond_intra_HCd_pri", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 206, + label = "doublebond_intra_HCt_pri", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 207, label = "doublebond_intra_HDe_secNd", - group = + group = """ 1 *2 Cd 0 {2,D} {3,S} 2 *3 Cd 0 {1,D} {4,S} {5,S} @@ -5205,22 +4146,17 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 206, + index = 208, label = "doublebond_intra_HDe_secDe", - group = + group = """ 1 *2 Cd 0 {2,D} {3,S} 2 *3 Cd 0 {1,D} {4,S} {5,S} @@ -5229,22 +4165,17 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 207, + index = 209, label = "doublebond_intra_NdNd", - group = + group = """ 1 *2 Cd 0 {2,D} 2 *3 Cd 0 {1,D} {3,S} {4,S} @@ -5252,22 +4183,17 @@ 4 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 208, + index = 210, label = "doublebond_intra_NdNd_pri", - group = + group = """ 1 *2 Cd 0 {2,D} {3,S} 2 *3 Cd 0 {1,D} {4,S} {5,S} @@ -5276,22 +4202,17 @@ 5 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 209, + index = 211, label = "doublebond_intra_NdNd_secNd", - group = + group = """ 1 *2 Cd 0 {2,D} {3,S} 2 *3 Cd 0 {1,D} {4,S} {5,S} @@ -5300,22 +4221,17 @@ 5 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 210, + index = 212, label = "doublebond_intra_NdNd_secDe", - group = + group = """ 1 *2 Cd 0 {2,D} {3,S} 2 *3 Cd 0 {1,D} {4,S} {5,S} @@ -5324,22 +4240,17 @@ 5 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 211, + index = 213, label = "doublebond_intra_NdDe", - group = + group = """ 1 *2 Cd 0 {2,D} 2 *3 Cd 0 {1,D} {3,S} {4,S} @@ -5347,16 +4258,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5371,22 +4277,55 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 213, + index = 215, + label = "doublebond_intra_NdCd_pri", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 216, + label = "doublebond_intra_NdCt_pri", + group = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 217, label = "doublebond_intra_NdDe_secNd", - group = + group = """ 1 *2 Cd 0 {2,D} {3,S} 2 *3 Cd 0 {1,D} {4,S} {5,S} @@ -5395,16 +4334,11 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5419,16 +4353,11 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5442,16 +4371,11 @@ 4 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5466,16 +4390,11 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5490,16 +4409,11 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5514,16 +4428,11 @@ 5 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5535,16 +4444,11 @@ 2 *3 Ct 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5557,16 +4461,11 @@ 3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5579,16 +4478,11 @@ 3 {Cs,O} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5601,16 +4495,11 @@ 3 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5622,16 +4511,11 @@ 2 *3 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5644,16 +4528,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5666,16 +4545,11 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5688,16 +4562,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5708,16 +4577,11 @@ 1 *1 Cs 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5730,16 +4594,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5752,16 +4611,11 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5774,38 +4628,62 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = +u""" + +""", +) + +entry( + index = 235, + label = "radadd_intra_csHCd", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 231, + index = 236, + label = "radadd_intra_csHCt", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 237, label = "radadd_intra_csNdNd", - group = + group = """ 1 *1 Cs 1 {2,S} {3,S} 2 {Cs,O} 0 {1,S} 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5818,38 +4696,62 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = +u""" + +""", +) + +entry( + index = 239, + label = "radadd_intra_csNdCd", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 233, + index = 240, + label = "radadd_intra_csNdCt", + group = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 241, label = "radadd_intra_csDeDe", - group = + group = """ 1 *1 Cs 1 {2,S} {3,S} 2 {Cd,Ct,Cb,CO} 0 {1,S} 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5860,16 +4762,11 @@ 1 *1 O 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5880,16 +4777,11 @@ 1 *1 Cb 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5901,16 +4793,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5922,16 +4809,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5943,16 +4825,11 @@ 2 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5964,16 +4841,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5985,16 +4857,11 @@ 2 Cd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6006,16 +4873,11 @@ 2 O 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6027,16 +4889,11 @@ 2 Ct 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( @@ -6244,6 +5101,8 @@ L4: doublebond_intra_HNd_secDe L3: doublebond_intra_HDe L4: doublebond_intra_HDe_pri + L5: doublebond_intra_HCd_pri + L5: doublebond_intra_HCt_pri L4: doublebond_intra_HDe_secNd L4: doublebond_intra_HDe_secDe L3: doublebond_intra_NdNd @@ -6252,6 +5111,8 @@ L4: doublebond_intra_NdNd_secDe L3: doublebond_intra_NdDe L4: doublebond_intra_NdDe_pri + L5: doublebond_intra_NdCd_pri + L5: doublebond_intra_NdCt_pri L4: doublebond_intra_NdDe_secNd L4: doublebond_intra_NdDe_secDe L3: doublebond_intra_DeDe @@ -6271,8 +5132,12 @@ L3: radadd_intra_cs2H L3: radadd_intra_csHNd L3: radadd_intra_csHDe + L4: radadd_intra_csHCd + L4: radadd_intra_csHCt L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe + L4: radadd_intra_csNdCd + L4: radadd_intra_csNdCt L3: radadd_intra_csDeDe L2: radadd_intra_O L2: radadd_intra_Cb @@ -6298,8 +5163,6 @@ u""" """, - history = [ - ], ) forbidden( @@ -6313,7 +5176,5 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py b/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py index 84e5d66427..0112e76237 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py @@ -10,16 +10,14 @@ .. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') """ -recommended = True - entry( index = 807, label = "Rn;multiplebond_intra;radadd_intra", group1 = "OR{R4, R5, R6, R7}", group2 = """ -1 *2 {Cd,Ct,CO} 0 {2,{D,T}} -2 *3 {Cd,Ct,Od} 0 {1,{D,T}} +1 *2 {Cd,Ct,CO,N} 0 {2,{D,T}} +2 *3 {Cd,Ct,Od,Cdd,N} 0 {1,{D,T}} """, group3 = """ @@ -33,17 +31,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53,10 +46,10 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +6 *3 {Cd,Cdd} 0 {5,D} """, group2 = """ @@ -80,17 +73,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -101,7 +89,7 @@ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} 3 *2 Cd 0 {2,S} {4,D} -4 *3 Cd 0 {3,D} +4 *3 {Cd,Cdd} 0 {3,D} """, group2 = """ @@ -125,17 +113,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -145,15 +128,15 @@ """ 1 *1 R!H 1 {2,S} 2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +6 *3 {Cd,Cdd} 0 {5,D} """, group2 = """ 1 *2 Cd 0 {2,D} -2 *3 Cd 0 {1,D} +2 *3 {Cd,Cdd} 0 {1,D} """, group3 = """ @@ -167,17 +150,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -187,15 +165,15 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} 4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} 5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +6 *3 {Cd,Cdd} 0 {5,D} """, group2 = """ 1 *2 Cd 0 {2,D} -2 *3 Cd 0 {1,D} +2 *3 {Cd,Cdd} 0 {1,D} """, group3 = """ @@ -209,17 +187,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -231,7 +204,7 @@ 2 *4 Cd 0 {1,S} {3,D} 3 *5 Cd 0 {2,D} {4,S} 4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +5 *3 {Cd,Cdd} 0 {4,D} """, group2 = """ @@ -255,17 +228,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -277,7 +245,7 @@ 2 *4 R!H 0 {1,S} {3,S} 3 *5 R!H 0 {2,S} {4,S} 4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +5 *3 {Cd,Cdd} 0 {4,D} """, group2 = """ @@ -299,30 +267,9293 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections""", longDesc = u""" -MRH CBS-QB3 calculations for the reaction CH2=CH-CH2-OO => *CH2-cycle(CH-CH2-O-O) +MRH CBS-QB3 calculations for the reaction CH2=CH-CH2-OO => *CH2-cycle(CH-CH2-O-O) + +Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of +interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => CH2O+CH2CHO. The high-p +limit kinetics were necessary to estimate a k(T,P) for this PES. + +Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) +TS: 0 hindered rotors were considered (the only low-frequency torisonal mode corresponded to + a hindered rotation within the cycle; MRH did not think treating this as a 1-d separable + hindered rotor was accurate) +Product: 1 hindered rotor was considered (the *CH2 torsion) + +All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, +in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 2.724e+10 * (T/1K)^0.478 * exp(-29.169 kcal/mol / RT) cm3/mol/s. +""", +) -Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of -interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => CH2O+CH2CHO. The high-p -limit kinetics were necessary to estimate a k(T,P) for this PES. +entry( + index = 900, + label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (500000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" -Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) -TS: 0 hindered rotors were considered (the only low-frequency torisonal mode corresponded to - a hindered rotation within the cycle; MRH did not think treating this as a 1-d separable - hindered rotor was accurate) -Product: 1 hindered rotor was considered (the *CH2 torsion) +""", +) + +entry( + index = 901, + label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3350000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 902, + label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1070000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 903, + label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12600000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (16.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 904, + label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (846000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 905, + label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2450000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 906, + label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2570000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 907, + label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9680000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 908, + label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5260000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 909, + label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (35200000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 910, + label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11200000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 911, + label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (132000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (16.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 912, + label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8890000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 913, + label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25700000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 914, + label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (27000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 915, + label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (102000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 916, + label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8810000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 917, + label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (58900000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 918, + label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18800000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 919, + label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (222000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 920, + label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14900000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (16.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 921, + label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (43100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 922, + label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (45300000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 923, + label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (170000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 924, + label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (86200000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 925, + label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (576000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 926, + label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (184000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 927, + label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2170000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 928, + label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (146000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 929, + label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (421000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (11.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 930, + label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (443000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 931, + label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1670000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (3.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 932, + label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3650000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 933, + label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (24400000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 934, + label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7790000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (3.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 935, + label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (91900000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 936, + label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6170000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 937, + label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17800000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (10.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 938, + label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18800000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (11.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 939, + label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (70600000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (1.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 940, + label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6600000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (3.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 941, + label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (44100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 942, + label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (3.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 943, + label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (166000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 944, + label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11200000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 945, + label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32200000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (9.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 946, + label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (33900000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (10.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 947, + label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (128000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (1.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 948, + label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3840000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 949, + label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25700000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 950, + label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8210000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 951, + label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (96800000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 952, + label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6500000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 953, + label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18800000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (9.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 954, + label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (19800000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (10.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 955, + label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 {Cd,Cdd} 0 {5,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (74300000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (1.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 956, + label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (38400000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (8.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 957, + label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (257000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 958, + label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (82100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 959, + label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (968000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 960, + label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (65000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (18.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 961, + label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (188000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 962, + label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (198000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 963, + label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (744000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 964, + label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (404000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (8.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 965, + label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2700000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (8.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 966, + label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (862000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 967, + label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10200000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 968, + label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (683000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (18.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 969, + label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1970000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 970, + label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2080000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 971, + label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7810000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 972, + label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (677000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (8.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 973, + label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4520000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (8.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 974, + label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1450000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 975, + label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17000000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 976, + label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1140000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (18.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 977, + label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3310000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 978, + label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3480000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 979, + label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13100000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 980, + label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6620000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 981, + label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (44200000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 982, + label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14100000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 983, + label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (167000000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (16.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 984, + label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11200000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 985, + label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32300000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 986, + label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (34000000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 987, + label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (128000000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 988, + label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (280000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 989, + label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1870000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 990, + label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (598000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 991, + label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7050000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 992, + label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (474000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 993, + label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1370000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (11.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 994, + label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1440000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 995, + label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5420000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (3.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 996, + label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (507000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 997, + label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3390000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 998, + label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1080000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 999, + label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12800000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1000, + label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (857000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1001, + label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2480000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (11.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1002, + label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2610000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1003, + label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9800000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (2.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1004, + label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (295000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1005, + label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1970000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1006, + label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (630000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1007, + label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7430000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1008, + label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (499000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1009, + label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1440000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (11.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1010, + label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1520000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1011, + label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 {Cd,Cdd} 0 {3,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5710000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (3.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1012, + label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15200000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (16.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1013, + label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (102000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1014, + label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32500000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (16.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1015, + label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (383000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (26.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1016, + label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25700000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (27.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1017, + label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (74300000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (22.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1018, + label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (78200000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (23.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1019, + label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (294000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1020, + label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (160000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (16.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1021, + label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1070000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1022, + label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (341000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (16.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1023, + label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4020000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (25.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1024, + label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (270000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (26.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1025, + label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (781000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (22.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1026, + label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (822000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (23.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1027, + label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3090000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1028, + label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (268000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (16.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1029, + label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1790000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (16.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1030, + label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (572000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1031, + label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6750000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (25.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1032, + label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (453000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (26.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1033, + label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1310000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (22.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1034, + label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1380000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (23.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1035, + label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5180000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1036, + label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2620000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1037, + label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17500000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1038, + label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5590000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1039, + label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (66000000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (24.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1040, + label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4430000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (25.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1041, + label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12800000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (21.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1042, + label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13500000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (22.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1043, + label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (50700000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1044, + label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (111000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1045, + label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (741000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1046, + label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (237000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1047, + label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2790000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (23.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1048, + label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (187000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (24.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1049, + label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (542000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (19.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1050, + label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (570000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (20.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1051, + label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2140000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (11.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1052, + label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (201000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1053, + label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1340000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1054, + label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (428000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1055, + label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5050000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (22.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1056, + label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (339000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (23.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1057, + label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (980000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (19.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1058, + label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1030000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (20.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1059, + label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3880000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (11.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1060, + label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (117000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1061, + label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (781000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1062, + label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (249000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1063, + label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2940000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (23.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1064, + label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (198000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (23.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1065, + label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (571000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (19.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1066, + label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (601000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (20.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1067, + label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 {Cd,Cdd} 0 {4,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2260000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (11.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1068, + label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1710000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (8.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1069, + label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11400000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (8.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1070, + label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3650000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1071, + label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (43100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1072, + label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2890000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (18.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1073, + label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8360000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1074, + label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8800000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1075, + label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (33100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1076, + label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (8.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1077, + label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (120000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (8.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1078, + label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (38400000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1079, + label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (453000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1080, + label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (30400000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (18.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1081, + label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (87800000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1082, + label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (92400000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1083, + label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (348000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1084, + label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (30100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (8.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1085, + label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (201000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (8.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1086, + label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (64300000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1087, + label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (759000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1088, + label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (50900000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (18.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1089, + label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (147000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1090, + label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (155000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1091, + label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (583000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1092, + label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (295000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1093, + label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1970000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (7.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1094, + label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (629000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1095, + label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7420000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (16.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1096, + label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (498000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (17.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1097, + label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1440000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1098, + label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1510000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (13.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1099, + label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5700000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1100, + label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12500000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1101, + label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (83400000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (6.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1102, + label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (26600000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1103, + label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (314000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1104, + label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (21100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1105, + label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (60900000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (11.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1106, + label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (64100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1107, + label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (241000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (3.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1108, + label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (22500000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1109, + label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (151000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1110, + label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (48200000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1111, + label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (568000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1112, + label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (38100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1113, + label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (110000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1114, + label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (116000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1115, + label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (436000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (2.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1116, + label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1117, + label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (87800000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (5.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1118, + label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (28100000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (4.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1119, + label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (331000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (14.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1120, + label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (22200000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (15.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1121, + label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (64200000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (11.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1122, + label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (67500000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (12.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" + +""", +) + +entry( + index = 1123, + label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 {Cd,Cdd} 0 {6,D} +""", + group2 = +""" +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} +""", + group3 = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (254000000000.0, 's^-1'), + n = 0.21, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" -All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, -in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: -k(T) = 2.724e+10 * (T/1K)^0.478 * exp(-29.169 kcal/mol / RT) cm3/mol/s. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training.py b/input/kinetics/families/Intra_R_Add_Exocyclic/training.py index d40c131a83..0a3be804db 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/Korcek_step1/NIST.py b/input/kinetics/families/Korcek_step1/NIST.py index afec718458..06b4a7191a 100644 --- a/input/kinetics/families/Korcek_step1/NIST.py +++ b/input/kinetics/families/Korcek_step1/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Korcek_step1/depository.py b/input/kinetics/families/Korcek_step1/depository.py index 56b3546138..8f50620a55 100644 --- a/input/kinetics/families/Korcek_step1/depository.py +++ b/input/kinetics/families/Korcek_step1/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Korcek_step1/groups.py b/input/kinetics/families/Korcek_step1/groups.py index c9bfd0d2eb..6bed68f939 100644 --- a/input/kinetics/families/Korcek_step1/groups.py +++ b/input/kinetics/families/Korcek_step1/groups.py @@ -37,16 +37,11 @@ 12 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( @@ -69,7 +64,5 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/Korcek_step1/rules.py b/input/kinetics/families/Korcek_step1/rules.py index 49fd4e88bc..eaf3793030 100644 --- a/input/kinetics/families/Korcek_step1/rules.py +++ b/input/kinetics/families/Korcek_step1/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "RCH(OOH)CH2C(O)R'", @@ -34,16 +32,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""CanTherm calculations using F12-QZ energies for reactants and TS. b3lyp/cbsb7 rotor potentials for HOOQ=O were used.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/Korcek_step1/training.py b/input/kinetics/families/Korcek_step1/training.py index bf99c4a5d8..74aecda49a 100644 --- a/input/kinetics/families/Korcek_step1/training.py +++ b/input/kinetics/families/Korcek_step1/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/Korcek_step2/NIST.py b/input/kinetics/families/Korcek_step2/NIST.py index 44c545e1da..d2325ed60f 100644 --- a/input/kinetics/families/Korcek_step2/NIST.py +++ b/input/kinetics/families/Korcek_step2/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Korcek_step2/depository.py b/input/kinetics/families/Korcek_step2/depository.py index 7af885fd92..0123d648cf 100644 --- a/input/kinetics/families/Korcek_step2/depository.py +++ b/input/kinetics/families/Korcek_step2/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Korcek_step2/groups.py b/input/kinetics/families/Korcek_step2/groups.py index 6c208bcc06..dfc7e17ba3 100644 --- a/input/kinetics/families/Korcek_step2/groups.py +++ b/input/kinetics/families/Korcek_step2/groups.py @@ -39,16 +39,11 @@ 12 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( @@ -71,7 +66,5 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/Korcek_step2/rules.py b/input/kinetics/families/Korcek_step2/rules.py index 5e1cbdb337..2d6f862522 100644 --- a/input/kinetics/families/Korcek_step2/rules.py +++ b/input/kinetics/families/Korcek_step2/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "C1(R)(H)(O[OC3(OH)(R')]C2)", @@ -34,16 +32,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""CanTherm calculations using F12-QZ energies for reactants and TS. OH rotor potentials for cyclic peroxide obtained at th3 b3lyp/cbsb7 level of theory""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/Korcek_step2/training.py b/input/kinetics/families/Korcek_step2/training.py index 74e653bae0..3d8a6617b3 100644 --- a/input/kinetics/families/Korcek_step2/training.py +++ b/input/kinetics/families/Korcek_step2/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/Oa_R_Recombination/NIST.py b/input/kinetics/families/Oa_R_Recombination/NIST.py index 5032a97131..c64d61fec5 100644 --- a/input/kinetics/families/Oa_R_Recombination/NIST.py +++ b/input/kinetics/families/Oa_R_Recombination/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Oa_R_Recombination/depository.py b/input/kinetics/families/Oa_R_Recombination/depository.py index 1cce6c92a5..1319e8c09d 100644 --- a/input/kinetics/families/Oa_R_Recombination/depository.py +++ b/input/kinetics/families/Oa_R_Recombination/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Oa_R_Recombination/groups.py b/input/kinetics/families/Oa_R_Recombination/groups.py index f757a44ada..f8b75c4342 100644 --- a/input/kinetics/families/Oa_R_Recombination/groups.py +++ b/input/kinetics/families/Oa_R_Recombination/groups.py @@ -25,16 +25,11 @@ 1 *1 R 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45,16 +40,11 @@ 1 *2 O 2T """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65,16 +55,11 @@ 1 *1 H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86,16 +71,11 @@ 2 C 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -107,16 +87,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -128,16 +103,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -149,16 +119,11 @@ 2 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -170,16 +135,11 @@ 2 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -191,16 +151,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -213,16 +168,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -235,16 +185,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -257,16 +202,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -279,16 +219,11 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -301,16 +236,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -323,16 +253,11 @@ 3 {Cb,Cbf} 0 {1,B} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -345,16 +270,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -367,16 +287,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -389,16 +304,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -411,16 +321,11 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -433,16 +338,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -456,16 +356,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -479,16 +374,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -502,16 +392,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -525,16 +410,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -548,16 +428,11 @@ 4 Cd 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -571,16 +446,11 @@ 4 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -594,16 +464,11 @@ 4 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -617,16 +482,11 @@ 4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -640,16 +500,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -663,16 +518,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -686,16 +536,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -709,16 +554,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -732,16 +572,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -755,16 +590,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -778,16 +608,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -801,16 +626,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -824,16 +644,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -847,16 +662,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -870,16 +680,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -893,16 +698,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -916,16 +716,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -939,16 +734,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -962,16 +752,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -985,16 +770,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1008,16 +788,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1031,16 +806,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1054,16 +824,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1077,16 +842,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1100,16 +860,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( @@ -1178,8 +933,6 @@ u""" """, - history = [ - ], ) forbidden( @@ -1194,9 +947,6 @@ u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) forbidden( @@ -1210,8 +960,5 @@ u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) diff --git a/input/kinetics/families/Oa_R_Recombination/rules.py b/input/kinetics/families/Oa_R_Recombination/rules.py index fb285c32dc..caf14f47e5 100644 --- a/input/kinetics/families/Oa_R_Recombination/rules.py +++ b/input/kinetics/families/Oa_R_Recombination/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1000, label = "Y_rad;Oa", @@ -27,16 +25,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/Oa_R_Recombination/training.py b/input/kinetics/families/Oa_R_Recombination/training.py index 3df3a9a096..0b73578e1c 100644 --- a/input/kinetics/families/Oa_R_Recombination/training.py +++ b/input/kinetics/families/Oa_R_Recombination/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/R_Addition_COm/NIST.py b/input/kinetics/families/R_Addition_COm/NIST.py index 769b1cbc01..964a33adf9 100644 --- a/input/kinetics/families/R_Addition_COm/NIST.py +++ b/input/kinetics/families/R_Addition_COm/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/R_Addition_COm/depository.py b/input/kinetics/families/R_Addition_COm/depository.py index 657e02e86e..dabcbe9629 100644 --- a/input/kinetics/families/R_Addition_COm/depository.py +++ b/input/kinetics/families/R_Addition_COm/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/R_Addition_COm/groups.py b/input/kinetics/families/R_Addition_COm/groups.py index 361d521a49..5a19f636e7 100644 --- a/input/kinetics/families/R_Addition_COm/groups.py +++ b/input/kinetics/families/R_Addition_COm/groups.py @@ -12,8 +12,11 @@ reverse = "COM_Elimination_From_Carbonyl" recipe(actions=[ + ['LOSE_PAIR', '*1', '1'], + ['CHANGE_BOND', '*1', '-1', '*3'], + ['GAIN_RADICAL', '*1', '1'], + ['GAIN_PAIR', '*3', '1'], ['FORM_BOND', '*1', 'S', '*2'], - ['LOSE_RADICAL', '*1', '1'], ['LOSE_RADICAL', '*2', '1'], ]) @@ -22,20 +25,15 @@ label = "COm", group = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46,16 +44,11 @@ 1 *2 R 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63,19 +56,14 @@ label = "H_rad", group = """ -1 *2 H 1 +1 *2 H 1 0 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83,19 +71,14 @@ label = "O_rad", group = """ -1 *2 O 1 +1 *2 O 1 2 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -103,20 +86,15 @@ label = "O_pri_rad", group = """ -1 *2 O 1 {2,S} -2 H 0 {1,S} +1 *2 O 1 2 {2,S} +2 H 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -124,20 +102,15 @@ label = "O_sec_rad", group = """ -1 *2 O 1 {2,S} -2 R!H 0 {1,S} +1 *2 O 1 2 {2,S} +2 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -145,20 +118,15 @@ label = "O_rad/NonDe", group = """ -1 *2 O 1 {2,S} -2 {Cs,O} 0 {1,S} +1 *2 O 1 2 {2,S} +2 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -166,20 +134,15 @@ label = "O_rad/OneDe", group = """ -1 *2 O 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 O 1 2 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -187,20 +150,15 @@ label = "Ct_rad", group = """ -1 *2 C 1 {2,T} -2 C 0 {1,T} +1 *2 C 1 0 {2,T} +2 C 0 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -208,20 +166,15 @@ label = "CO_rad", group = """ -1 *2 C 1 {2,D} -2 O 0 {1,D} +1 *2 C 1 0 {2,D} +2 O 0 2 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -229,21 +182,16 @@ label = "CO_pri_rad", group = """ -1 *2 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *2 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -251,21 +199,16 @@ label = "CO_sec_rad", group = """ -1 *2 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H 0 {1,S} +1 *2 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -273,21 +216,16 @@ label = "Cd_rad", group = """ -1 *2 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R 0 {1,S} +1 *2 C 1 0 {2,D} {3,S} +2 C 0 0 {1,D} +3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -295,21 +233,16 @@ label = "Cd_pri_rad", group = """ -1 *2 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} +1 *2 C 1 0 {2,D} {3,S} +2 C 0 0 {1,D} +3 H 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -317,21 +250,16 @@ label = "Cd_sec_rad", group = """ -1 *2 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R!H 0 {1,S} +1 *2 C 1 0 {2,D} {3,S} +2 C 0 0 {1,D} +3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -339,21 +267,16 @@ label = "Cd_rad/NonDe", group = """ -1 *2 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cs,O} 0 {1,S} +1 *2 C 1 0 {2,D} {3,S} +2 C 0 0 {1,D} +3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -361,21 +284,16 @@ label = "Cd_rad/OneDe", group = """ -1 *2 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 C 1 0 {2,D} {3,S} +2 C 0 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -383,21 +301,16 @@ label = "Cb_rad", group = """ -1 *2 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *2 Cb 1 0 {2,B} {3,B} +2 {Cb,Cbf} 0 0 {1,B} +3 {Cb,Cbf} 0 0 {1,B} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -405,22 +318,17 @@ label = "Cs_rad", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -428,22 +336,17 @@ label = "C_methyl", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -451,22 +354,17 @@ label = "C_pri_rad", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -474,22 +372,17 @@ label = "C_rad/H2/Cs", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 Cs 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -497,25 +390,20 @@ label = "CH2CH3", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 Cs 0 0 {1,S} {5,S} {6,S} {7,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} +7 H 0 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -523,28 +411,23 @@ label = "CH2CH2CH3", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 C 0 {4,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 Cs 0 0 {1,S} {5,S} {6,S} {7,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} +7 C 0 0 {4,S} {8,S} {9,S} {10,S} +8 H 0 0 {7,S} +9 H 0 0 {7,S} +10 H 0 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -552,22 +435,17 @@ label = "C_rad/H2/Cd", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 Cd 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -575,22 +453,17 @@ label = "C_rad/H2/Ct", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 Ct 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -598,22 +471,17 @@ label = "C_rad/H2/Cb", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 Cb 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -621,22 +489,17 @@ label = "C_rad/H2/CO", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 CO 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -644,22 +507,17 @@ label = "C_rad/H2/O", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -667,22 +525,17 @@ label = "C_sec_rad", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -690,22 +543,17 @@ label = "C_rad/H/NonDeC", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 Cs 0 0 {1,S} +4 Cs 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -713,28 +561,23 @@ label = "CH[CH3]2", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 C 0 {1,S} {5,S} {6,S} {7,S} -4 C 0 {1,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 Cs 0 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 0 {1,S} {8,S} {9,S} {10,S} +5 H 0 0 {3,S} +6 H 0 0 {3,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -742,22 +585,17 @@ label = "C_rad/H/NonDeO", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,S} +4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -765,22 +603,17 @@ label = "C_rad/H/CsO", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 O 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 Cs 0 0 {1,S} +4 O 0 2 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -788,22 +621,17 @@ label = "C_rad/H/O2", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,S} +4 O 0 2 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -811,22 +639,17 @@ label = "C_rad/H/OneDe", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -834,22 +657,17 @@ label = "C_rad/H/OneDeC", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -857,22 +675,17 @@ label = "C_rad/H/OneDeO", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 2 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -880,22 +693,17 @@ label = "C_rad/H/TwoDe", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -903,22 +711,17 @@ label = "C_ter_rad", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 R!H 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -926,22 +729,17 @@ label = "C_rad/NonDeC", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cs,O} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -949,22 +747,17 @@ label = "C_rad/Cs3", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 Cs 0 0 {1,S} +3 Cs 0 0 {1,S} +4 Cs 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -972,22 +765,17 @@ label = "C_rad/NDMustO", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} +3 {Cs,O} 0 0 {1,S} +4 {Cs,O} 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -995,22 +783,17 @@ label = "C_rad/OneDe", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1018,22 +801,17 @@ label = "C_rad/OD_Cs2", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 0 {1,S} +3 Cs 0 0 {1,S} +4 Cs 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1041,22 +819,17 @@ label = "C_rad/ODMustO", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 0 {1,S} +3 O 0 2 {1,S} +4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1064,22 +837,17 @@ label = "C_rad/TwoDe", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 0 {1,S} +4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1087,22 +855,17 @@ label = "C_rad/TD_Cs", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 0 {1,S} +4 Cs 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1110,22 +873,17 @@ label = "C_rad/TDMustO", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 0 {1,S} +4 O 0 2 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1133,22 +891,17 @@ label = "C_rad/ThreeDe", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 C 1 0 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( @@ -1210,15 +963,13 @@ label = "O2_birad", group = """ -1 *2 O 1 {2,S} -2 O 1 {1,S} +1 *2 O 1 2 {2,S} +2 O 1 2 {1,S} """, shortDesc = u"""""", longDesc = u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/R_Addition_COm/rules.py b/input/kinetics/families/R_Addition_COm/rules.py index 81423fb268..37e2298629 100644 --- a/input/kinetics/families/R_Addition_COm/rules.py +++ b/input/kinetics/families/R_Addition_COm/rules.py @@ -10,15 +10,13 @@ In computing k(T), an asymmetric tunneling correction was employed, the calculated frequencies were scaled by 0.99, and the temperatures used were from 600 K to 2000 K (in 200 K increments). """ -recommended = True - entry( index = 416, label = "COm;Y_rad", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ @@ -32,17 +30,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50,8 +43,8 @@ label = "COm;H_rad", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ @@ -65,8 +58,6 @@ Tmin = (345, 'K'), Tmax = (449, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Arai et al [102].""", longDesc = @@ -122,9 +113,6 @@ (176C, 1.23x10^-16 cm3/molecule/s). *** MRH 1-Sept-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -132,8 +120,8 @@ label = "COm;H_rad", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ @@ -147,8 +135,6 @@ Tmin = (305, 'K'), Tmax = (375, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Gordon et al [103].""", longDesc = @@ -174,9 +160,6 @@ the authors suspect oxygen contamination; they further note that the reaction between H-atom and O2 is 10^4 times faster than the H+CO-->HCO rxn. *** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -184,8 +167,8 @@ label = "COm;C_methyl", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ @@ -202,8 +185,6 @@ Tmin = (300, 'K'), Tmax = (500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Baulch et al. [94]""", longDesc = @@ -227,9 +208,6 @@ constant (from Bencsura et al.) MRH 31-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -237,8 +215,8 @@ label = "COm;C_rad/H2/Cs", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ @@ -255,8 +233,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang et al [89] literature review.""", longDesc = @@ -278,9 +254,6 @@ (although we do not store them in RMG_database) MRH 28-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -288,8 +261,8 @@ label = "COm;Cd_pri_rad", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ @@ -305,8 +278,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang et al [89] literature review.""", longDesc = @@ -330,9 +301,6 @@ (although we do not store them in RMG_database). MRH 28-Aug-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -340,8 +308,8 @@ label = "COm;Cb_rad", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ @@ -357,8 +325,6 @@ Tmin = (295, 'K'), Tmax = (500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Nam et al [104].""", longDesc = @@ -428,9 +394,6 @@ now stores the k1_inf value. *** MRH 1-Sept-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -438,8 +401,8 @@ label = "COm;O_rad/NonDe", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ @@ -454,8 +417,6 @@ Tmin = (250, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Wang et al. [105].""", longDesc = @@ -474,9 +435,6 @@ by MRH are thus: A=3.40x10^7 cm3/mol/s, Ea=2.98 kcal/mol, in agreement w/database. MRH 1-Sept-2009 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -484,8 +442,8 @@ label = "COm;C_methyl", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ @@ -502,8 +460,6 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = @@ -516,9 +472,6 @@ TS (doublet): EXTSYM = 1, one hindered rotor (methyl group, symmetry = 3) CH3CO (doublet): EXTSYM = 1, one hindered rotor (methyl group, symmetry = 3) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -526,15 +479,15 @@ label = "COm;CH2CH3", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ 1 *2 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {5,S} {6,S} {7,S} 5 H 0 {4,S} 6 H 0 {4,S} 7 H 0 {4,S} @@ -547,8 +500,6 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = @@ -561,9 +512,6 @@ TS (doublet): EXTSYM = 1, two hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1) CH3CH2CO (doublet): EXTSYM = 1, two hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -571,15 +519,15 @@ label = "COm;CH2CH2CH3", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ 1 *2 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {5,S} {6,S} {7,S} 5 H 0 {4,S} 6 H 0 {4,S} 7 C 0 {4,S} {8,S} {9,S} {10,S} @@ -595,8 +543,6 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = @@ -609,9 +555,6 @@ TS (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 2; propyl group, symmetry = 1) CH3CH2CH2CO (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1; propyl group, symmetry = 1) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -619,15 +562,15 @@ label = "COm;CH[CH3]2", group1 = """ -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +1 *1 Ct 0 1 {2,T} +2 *3 Ot 0 1 {1,T} """, group2 = """ 1 *2 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 C 0 {1,S} {5,S} {6,S} {7,S} -4 C 0 {1,S} {8,S} {9,S} {10,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {8,S} {9,S} {10,S} 5 H 0 {3,S} 6 H 0 {3,S} 7 H 0 {3,S} @@ -643,8 +586,6 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = @@ -657,8 +598,5 @@ TS (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; methyl group, symmetry = 3; propyl group, symmetry = 1) CH3CH(CO)CH3 (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; methyl group, symmetry = 3; propyl group, symmetry = 1) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/R_Addition_COm/training.py b/input/kinetics/families/R_Addition_COm/training.py index 19cb896c09..f896816906 100644 --- a/input/kinetics/families/R_Addition_COm/training.py +++ b/input/kinetics/families/R_Addition_COm/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/R_Addition_CSm/NIST.py b/input/kinetics/families/R_Addition_CSm/NIST.py index 07c3fca036..f88996f692 100644 --- a/input/kinetics/families/R_Addition_CSm/NIST.py +++ b/input/kinetics/families/R_Addition_CSm/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/R_Addition_CSm/depository.py b/input/kinetics/families/R_Addition_CSm/depository.py index da540185e0..bb3c852334 100644 --- a/input/kinetics/families/R_Addition_CSm/depository.py +++ b/input/kinetics/families/R_Addition_CSm/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/R_Addition_CSm/groups.py b/input/kinetics/families/R_Addition_CSm/groups.py index 45f61d9b64..89c070f308 100644 --- a/input/kinetics/families/R_Addition_CSm/groups.py +++ b/input/kinetics/families/R_Addition_CSm/groups.py @@ -26,16 +26,11 @@ 2 S 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46,16 +41,11 @@ 1 *2 R 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66,16 +56,11 @@ 1 *2 H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86,16 +71,11 @@ 1 *2 O 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -107,16 +87,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -128,16 +103,11 @@ 2 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -149,16 +119,11 @@ 2 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -170,16 +135,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -191,16 +151,11 @@ 2 C 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -212,16 +167,11 @@ 2 O 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -234,16 +184,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -256,16 +201,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -278,16 +218,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -300,16 +235,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -322,16 +252,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -344,16 +269,11 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -366,16 +286,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -388,16 +303,11 @@ 3 {Cb,Cbf} 0 {1,B} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -411,16 +321,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -434,16 +339,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -457,16 +357,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -474,22 +369,17 @@ label = "C_rad/H2/Cs", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} +1 *2 Cs 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -497,25 +387,20 @@ label = "CH2CH3", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} +1 *2 Cs 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {5,S} {6,S} {7,S} 5 H 0 {4,S} 6 H 0 {4,S} 7 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -523,10 +408,10 @@ label = "CH2CH2CH3", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} +1 *2 Cs 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {5,S} {6,S} {7,S} 5 H 0 {4,S} 6 H 0 {4,S} 7 C 0 {4,S} {8,S} {9,S} {10,S} @@ -535,16 +420,11 @@ 10 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -558,16 +438,11 @@ 4 Cd 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -581,16 +456,11 @@ 4 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -604,16 +474,11 @@ 4 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -627,16 +492,11 @@ 4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -650,16 +510,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -673,16 +528,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -690,22 +540,17 @@ label = "C_rad/H/NonDeC", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} +1 *2 Cs 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -713,10 +558,10 @@ label = "CH[CH3]2", group = """ -1 *2 C 1 {2,S} {3,S} {4,S} +1 *2 Cs 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 C 0 {1,S} {5,S} {6,S} {7,S} -4 C 0 {1,S} {8,S} {9,S} {10,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {8,S} {9,S} {10,S} 5 H 0 {3,S} 6 H 0 {3,S} 7 H 0 {3,S} @@ -725,16 +570,11 @@ 10 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -748,16 +588,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -771,16 +606,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -794,16 +624,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -817,16 +642,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -840,16 +660,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -863,16 +678,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -886,16 +696,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -909,16 +714,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -932,16 +732,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -955,16 +750,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -978,16 +768,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1001,16 +786,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1024,16 +804,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1047,16 +822,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1070,16 +840,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1093,16 +858,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1116,16 +876,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1139,16 +894,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( @@ -1218,7 +968,5 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/R_Addition_CSm/rules.py b/input/kinetics/families/R_Addition_CSm/rules.py index 8eba9ad932..382d22da8b 100644 --- a/input/kinetics/families/R_Addition_CSm/rules.py +++ b/input/kinetics/families/R_Addition_CSm/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 416, label = "CSm;Y_rad", @@ -28,17 +26,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61,17 +54,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Guessed from CO+H_rad""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97,17 +85,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CAC CBS-QB3 calc (using methyl group), HO Approx""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -120,10 +103,10 @@ """, group2 = """ -1 *2 C 1 {2,S} {3,S} {4,S} +1 *2 Cs 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {5,S} {6,S} {7,S} 5 H 0 {4,S} 6 H 0 {4,S} 7 H 0 {4,S} @@ -136,16 +119,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CAC CBS-QB3 calc (using ethyl group), HO approx""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/R_Addition_CSm/training.py b/input/kinetics/families/R_Addition_CSm/training.py index 9b4bc09249..80b0fe58ce 100644 --- a/input/kinetics/families/R_Addition_CSm/training.py +++ b/input/kinetics/families/R_Addition_CSm/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/R_Addition_MultipleBond/NIST.py b/input/kinetics/families/R_Addition_MultipleBond/NIST.py index d32cbbe8fe..40dc7f0224 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/NIST.py +++ b/input/kinetics/families/R_Addition_MultipleBond/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "2006CUR250-275:14", @@ -61,9 +59,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:14"""), - ], ) entry( @@ -118,9 +113,6 @@ Uncertainty: 2.0 Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:117"""), - ], ) entry( @@ -176,9 +168,6 @@ PrIMe Reaction: r00010238 Bath gas: He """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993FEN/NII871-880:1"""), - ], ) entry( @@ -233,9 +222,6 @@ Uncertainty: 2.0 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:258"""), - ], ) entry( @@ -287,9 +273,6 @@ PrIMe Reaction: r00010238 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:195"""), - ], ) entry( @@ -345,9 +328,6 @@ PrIMe Reaction: r00010238 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990BOZ/DEA3313-3317:6"""), - ], ) entry( @@ -405,9 +385,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988SIM/FOU2142:1"""), - ], ) entry( @@ -466,9 +443,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TRE457:1"""), - ], ) entry( @@ -526,9 +500,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986BRO/LIG445-450:2"""), - ], ) entry( @@ -586,9 +557,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985HID/SHI441:3"""), - ], ) entry( @@ -641,9 +609,6 @@ u""" PrIMe Reaction: r00010238 """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:40"""), - ], ) entry( @@ -701,9 +666,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979PRA/ROG1089:2"""), - ], ) entry( @@ -761,9 +723,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976KOS/PRI482-487:3"""), - ], ) entry( @@ -821,9 +780,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967LOU/LAI2795-2803:1"""), - ], ) entry( @@ -881,9 +837,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966LIN/BAC2357:3"""), - ], ) entry( @@ -941,9 +894,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962PUR/QUI267:5"""), - ], ) entry( @@ -1000,9 +950,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960KER/TRO1611:3"""), - ], ) entry( @@ -1060,9 +1007,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BRO/KAL4443:3"""), - ], ) entry( @@ -1118,9 +1062,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:1"""), - ], ) entry( @@ -1180,9 +1121,6 @@ Rate constant was dervived from theory by the authors following an analysis of theoretical and experimental results from this paper and the literature. """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005MIC/SU965-973:2"""), - ], ) entry( @@ -1237,9 +1175,6 @@ Uncertainty: 2.0 Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:23"""), - ], ) entry( @@ -1295,9 +1230,6 @@ PrIMe Reaction: r00010238 Bath gas: He """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987LIG/PIL3373-3379:1"""), - ], ) entry( @@ -1352,9 +1284,6 @@ Uncertainty: 3.0 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:57"""), - ], ) entry( @@ -1406,9 +1335,6 @@ PrIMe Reaction: r00010238 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:28"""), - ], ) entry( @@ -1462,9 +1388,6 @@ PrIMe Reaction: r00010238 Bath gas: He """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:24"""), - ], ) entry( @@ -1522,9 +1445,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987LIG/PIL3373-3379:2"""), - ], ) entry( @@ -1582,9 +1502,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986BRO/LIG445-450:1"""), - ], ) entry( @@ -1642,9 +1559,6 @@ Excitation technique: Ultrasonics Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981SUG/OKA2872:1"""), - ], ) entry( @@ -1702,9 +1616,6 @@ Excitation technique: Ultrasonics Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981SUG/OKA259:1"""), - ], ) entry( @@ -1762,9 +1673,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980BIL/BAR357:1"""), - ], ) entry( @@ -1822,9 +1730,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978LEE/MIC1817:1"""), - ], ) entry( @@ -1883,9 +1788,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972TEN/JON1267:1"""), - ], ) entry( @@ -1944,9 +1846,6 @@ Analytical technique: Mass spectrometry Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969DOD/LAV14:1"""), - ], ) entry( @@ -2002,9 +1901,6 @@ Excitation technique: Ultrasonics Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:21:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962YAN719-721:1"""), - ], ) entry( @@ -2056,9 +1952,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:24:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:43"""), - ], ) entry( @@ -2107,9 +2000,6 @@ u""" PrIMe Reaction: r00010564 """, - history = [ - ("Thu Jul 12 21:24:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:2"""), - ], ) entry( @@ -2157,9 +2047,6 @@ PrIMe Reaction: r00010564 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 21:24:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:128"""), - ], ) entry( @@ -2216,9 +2103,6 @@ The reaction was studied at pressures between 1 and 90 bar using helium as the bath gas. The rate constant increased by about an order of magnitude over this pressure range. At the highest pressures studied the reaction was a factor of 2 to 3 under the high pressure limit, which was obtained by an RRKM extrapolation. """, - history = [ - ("Thu Jul 12 21:24:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001HIP/STR2450-2458:1"""), - ], ) entry( @@ -2272,9 +2156,6 @@ Excitation technique: Thermal Analytical technique: Chemiluminescence """, - history = [ - ("Thu Jul 12 21:24:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988ZAS/MUK244:4"""), - ], ) entry( @@ -2323,9 +2204,6 @@ u""" PrIMe Reaction: r00010564 """, - history = [ - ("Thu Jul 12 21:24:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986GRE/OGR1929:1"""), - ], ) entry( @@ -2381,9 +2259,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:24:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT977:1"""), - ], ) entry( @@ -2434,9 +2309,6 @@ The authors presented the Arrhenius expressions for rate constant using erroneous units for activation energy [kcal/mol] """, - history = [ - ("Thu Jul 12 21:24:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008HUY/VIO94-101:15"""), - ], ) entry( @@ -2490,9 +2362,6 @@ H2CO + D -> HDCO + H which can be related to the high pressure rate of methoxy radical decomposition. """, - history = [ - ("Thu Jul 12 21:24:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001HIP/STR2450-2458:4"""), - ], ) entry( @@ -2544,9 +2413,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:24:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:29"""), - ], ) entry( @@ -2597,9 +2463,6 @@ The authors presented the Arrhenius expressions for rate constant using erroneous units [cm3molecule-1s-1)] and activation energy [kcal/mol] """, - history = [ - ("Thu Jul 12 21:24:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008HUY/VIO94-101:16"""), - ], ) entry( @@ -2648,9 +2511,6 @@ u""" PrIMe Reaction: r00011282 """, - history = [ - ("Thu Jul 12 21:28:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986GRE/OGR1929:3"""), - ], ) entry( @@ -2705,9 +2565,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:28:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975BOW343:3"""), - ], ) entry( @@ -2759,9 +2616,6 @@ PrIMe Reaction: r00011282 Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:28:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981TSU/KAT985:7"""), - ], ) entry( @@ -2813,9 +2667,6 @@ PrIMe Reaction: r00011282 Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:28:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981TSU/KAT985:2"""), - ], ) entry( @@ -2865,9 +2716,6 @@ PrIMe Reaction: r00011402 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 21:29:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:156"""), - ], ) entry( @@ -2916,9 +2764,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011402/rk00000004.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 21:29:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:154"""), - ], ) entry( @@ -2972,9 +2817,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:29:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KNY/SLA16899-16911:2"""), - ], ) entry( @@ -3023,9 +2865,6 @@ u""" PrIMe Reaction: r00011402 """, - history = [ - ("Thu Jul 12 21:29:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986NAR/NIE281:6"""), - ], ) entry( @@ -3074,9 +2913,6 @@ u""" PrIMe Reaction: r00011402 """, - history = [ - ("Thu Jul 12 21:29:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:36"""), - ], ) entry( @@ -3128,9 +2964,6 @@ PrIMe Reaction: r00011402 Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:29:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988RAO/SKI6313:2"""), - ], ) entry( @@ -3181,9 +3014,6 @@ PrIMe Reaction: r00011402 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:29:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988MAN/LOU1547-1555:14"""), - ], ) entry( @@ -3234,9 +3064,6 @@ u""" PrIMe Reaction: r00011402 """, - history = [ - ("Thu Jul 12 21:29:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WEI/BEN307-333:14"""), - ], ) entry( @@ -3287,9 +3114,6 @@ Uncertainty: 2.0 Bath gas: He """, - history = [ - ("Thu Jul 12 21:29:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:59"""), - ], ) entry( @@ -3338,9 +3162,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011402/rk00000004.xml Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 21:29:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:36"""), - ], ) entry( @@ -3394,9 +3215,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:29:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KNY/SLA16899-16911:1"""), - ], ) entry( @@ -3450,9 +3268,6 @@ Excitation technique: Ultrasonics Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:29:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981SUG/OKA2872:3"""), - ], ) entry( @@ -3506,9 +3321,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:29:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981ELL/POT407:2"""), - ], ) entry( @@ -3562,9 +3374,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:29:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976PAY/STI1150:1"""), - ], ) entry( @@ -3617,9 +3426,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:29:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968HOY/WAG1004:1"""), - ], ) entry( @@ -3669,9 +3475,6 @@ Rate expression does not contain tunneling contributions. """, - history = [ - ("Wed Jul 25 16:36:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:1"""), - ], ) entry( @@ -3733,9 +3536,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:7"""), - ], ) entry( @@ -3795,9 +3595,6 @@ PrIMe Reaction: r00002218 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 21:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:43"""), - ], ) entry( @@ -3857,9 +3654,6 @@ PrIMe Reaction: r00002218 Uncertainty: 1.3 """, - history = [ - ("Thu Jul 12 21:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:50"""), - ], ) entry( @@ -3922,9 +3716,6 @@ Uncertainty: 3.1600001 Bath gas: iso-C4H10 """, - history = [ - ("Thu Jul 12 21:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977HOL/KER185:3"""), - ], ) entry( @@ -3983,9 +3774,6 @@ u""" PrIMe Reaction: r00002218 """, - history = [ - ("Thu Jul 12 21:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:7"""), - ], ) entry( @@ -4049,9 +3837,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975CAM/MAR1491:1"""), - ], ) entry( @@ -4114,9 +3899,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964HOG/KEB4558-4562:1"""), - ], ) entry( @@ -4178,9 +3960,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:17"""), - ], ) entry( @@ -4240,9 +4019,6 @@ PrIMe Reaction: r00002218 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BEN/KNY629-635:1"""), - ], ) entry( @@ -4303,9 +4079,6 @@ Uncertainty: 1.2 Bath gas: Products """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:93"""), - ], ) entry( @@ -4363,9 +4136,6 @@ PrIMe Reaction: r00002218 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:124"""), - ], ) entry( @@ -4424,9 +4194,6 @@ u""" PrIMe Reaction: r00002218 """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985TSA2872-2880:3"""), - ], ) entry( @@ -4485,9 +4252,6 @@ u""" PrIMe Reaction: r00002218 """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:29"""), - ], ) entry( @@ -4551,9 +4315,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978MIN/LER941:7"""), - ], ) entry( @@ -4617,9 +4378,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975CAM/MAR1491:5"""), - ], ) entry( @@ -4683,9 +4441,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971PAP/LAI549:2"""), - ], ) entry( @@ -4749,9 +4504,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966LIN/LAI2927-2940:3"""), - ], ) entry( @@ -4815,9 +4567,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961KER/CAL3391:2"""), - ], ) entry( @@ -4881,9 +4630,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959KER/TRO572:4"""), - ], ) entry( @@ -4947,9 +4693,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959CAL/SLE1544-1546:1"""), - ], ) entry( @@ -5011,9 +4754,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using RRKM theory. A simple parameterization of rate constants suitable for use in engineering applications is presented. """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006ZHE/BLO530-535:1"""), - ], ) entry( @@ -5072,9 +4812,6 @@ u""" PrIMe Reaction: r00002218 """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962BLA/HIN36:15"""), - ], ) entry( @@ -5133,9 +4870,6 @@ u""" PrIMe Reaction: r00002218 """, - history = [ - ("Thu Jul 12 21:17:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961JAC/MCN4891:3"""), - ], ) entry( @@ -5189,9 +4923,6 @@ PrIMe Reaction: r00006986 Uncertainty: 2.51 """, - history = [ - ("Thu Jul 12 21:19:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:86"""), - ], ) entry( @@ -5252,9 +4983,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:19:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992TSA/WAL8378-8384:2"""), - ], ) entry( @@ -5315,9 +5043,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:19:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WAG/ZEL667:1"""), - ], ) entry( @@ -5373,9 +5098,6 @@ PrIMe Reaction: r00006986 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 21:19:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:77"""), - ], ) entry( @@ -5436,9 +5158,6 @@ Master equation / RRKM modeling was performed. Model parameters were adjusted to reproduce experimental k(T) dependences in the 0.25 - 4.5 Bar pressure range and 1125 - 1570 K temperature range. """, - history = [ - ("Thu Jul 12 21:19:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005FER/GIR1063-1070:3"""), - ], ) entry( @@ -5499,9 +5218,6 @@ Master equation / RRKM modeling was performed. Model parameters were adjusted to reproduce experimental k(T) dependences in the 0.25 - 4.5 Bar pressure range and 1125 - 1570 K temperature range. """, - history = [ - ("Thu Jul 12 21:19:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005FER/GIR1063-1070:4"""), - ], ) entry( @@ -5562,9 +5278,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:19:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992TSA/WAL8378-8384:3"""), - ], ) entry( @@ -5619,9 +5332,6 @@ u""" PrIMe Reaction: r00006986 """, - history = [ - ("Thu Jul 12 21:19:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986NAR/NIE281:5"""), - ], ) entry( @@ -5676,9 +5386,6 @@ u""" PrIMe Reaction: r00006986 """, - history = [ - ("Thu Jul 12 21:19:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:27"""), - ], ) entry( @@ -5738,9 +5445,6 @@ Rate constants were calculated using a potential energy surface based on quantum chemical calculations published elsewhere. """, - history = [ - ("Thu Jul 12 21:19:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005FER/GIR1063-1070:2"""), - ], ) entry( @@ -5802,9 +5506,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:20:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:15"""), - ], ) entry( @@ -5864,9 +5565,6 @@ PrIMe Reaction: r00010166 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 21:20:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:49"""), - ], ) entry( @@ -5924,9 +5622,6 @@ PrIMe Reaction: r00010166 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 21:20:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:116"""), - ], ) entry( @@ -5990,9 +5685,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:20:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993SEA/ROB4450-4458:2"""), - ], ) entry( @@ -6051,9 +5743,6 @@ u""" PrIMe Reaction: r00010166 """, - history = [ - ("Thu Jul 12 21:20:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985TSA2872-2880:2"""), - ], ) entry( @@ -6112,9 +5801,6 @@ u""" PrIMe Reaction: r00010166 """, - history = [ - ("Thu Jul 12 21:20:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:28"""), - ], ) entry( @@ -6179,9 +5865,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:20:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975CAM/MAR1491:4"""), - ], ) entry( @@ -6245,9 +5928,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:20:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971PAP/LAI549:1"""), - ], ) entry( @@ -6311,9 +5991,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:20:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968LEA/PUR553:3"""), - ], ) entry( @@ -6378,9 +6055,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:20:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959KER/TRO921:5"""), - ], ) entry( @@ -6442,9 +6116,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:20:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:2"""), - ], ) entry( @@ -6503,9 +6174,6 @@ u""" PrIMe Reaction: r00010166 """, - history = [ - ("Thu Jul 12 21:20:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992TSA3-8:4"""), - ], ) entry( @@ -6565,9 +6233,6 @@ PrIMe Reaction: r00010166 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 21:20:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:62"""), - ], ) entry( @@ -6625,9 +6290,6 @@ PrIMe Reaction: r00010166 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 21:20:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:75"""), - ], ) entry( @@ -6687,9 +6349,6 @@ PrIMe Reaction: r00010166 Bath gas: He """, - history = [ - ("Thu Jul 12 21:20:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:124"""), - ], ) entry( @@ -6753,9 +6412,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:20:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993SEA/ROB4450-4458:1"""), - ], ) entry( @@ -6819,9 +6475,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:20:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WAG/ZEL440:1"""), - ], ) entry( @@ -6885,9 +6538,6 @@ Excitation technique: Thermal Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:20:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971KUR/PET4662:1"""), - ], ) entry( @@ -6949,9 +6599,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:24:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:16"""), - ], ) entry( @@ -7009,9 +6656,6 @@ PrIMe Reaction: r00010504 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 21:24:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:125"""), - ], ) entry( @@ -7070,9 +6714,6 @@ u""" PrIMe Reaction: r00010504 """, - history = [ - ("Thu Jul 12 21:24:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:30"""), - ], ) entry( @@ -7136,9 +6777,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:24:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978MIN/LER941:8"""), - ], ) entry( @@ -7203,9 +6841,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:24:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959KER/TRO572:5"""), - ], ) entry( @@ -7266,9 +6901,6 @@ u""" PrIMe Reaction: r00010504 """, - history = [ - ("Thu Jul 12 21:24:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WEI/BEN307-333:11"""), - ], ) entry( @@ -7327,9 +6959,6 @@ u""" PrIMe Reaction: r00010504 """, - history = [ - ("Thu Jul 12 21:24:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961JAC/MCN4891:4"""), - ], ) entry( @@ -7391,9 +7020,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:24:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:3"""), - ], ) entry( @@ -7452,9 +7078,6 @@ u""" PrIMe Reaction: r00010504 """, - history = [ - ("Thu Jul 12 21:24:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992TSA3-8:5"""), - ], ) entry( @@ -7514,9 +7137,6 @@ PrIMe Reaction: r00010504 Uncertainty: 1.5 """, - history = [ - ("Thu Jul 12 21:24:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:63"""), - ], ) entry( @@ -7574,9 +7194,6 @@ PrIMe Reaction: r00010504 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 21:24:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:76"""), - ], ) entry( @@ -7636,9 +7253,6 @@ PrIMe Reaction: r00010504 Bath gas: He """, - history = [ - ("Thu Jul 12 21:24:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:125"""), - ], ) entry( @@ -7702,9 +7316,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:24:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WAG/ZEL440:2"""), - ], ) entry( @@ -7762,9 +7373,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:25:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:34"""), - ], ) entry( @@ -7828,9 +7436,6 @@ Fits given here in database are NIST fits to curves in Figure 3 in paper. Rate expressions NOT given in paper. """, - history = [ - ("Thu Jul 12 21:25:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003CHE/ZHA2929-2933:2"""), - ], ) entry( @@ -7888,9 +7493,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:25:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:44"""), - ], ) entry( @@ -7945,9 +7547,6 @@ u""" PrIMe Reaction: r00010633 """, - history = [ - ("Thu Jul 12 21:25:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:10"""), - ], ) entry( @@ -8007,9 +7606,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:25:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT977:3"""), - ], ) entry( @@ -8067,9 +7663,6 @@ Variational transition state theory calculations based on quantum chemical calculations of the potential energy surface """, - history = [ - ("Thu Jul 12 21:25:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004ZHA/ZHA79-86:1"""), - ], ) entry( @@ -8125,9 +7718,6 @@ PrIMe Reaction: r00010633 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 21:25:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999HOY/OLZ5692-5698:2"""), - ], ) entry( @@ -8186,9 +7776,6 @@ Uncertainty: 0.30000001 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 21:25:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999CAR/DEV2935-2944:3"""), - ], ) entry( @@ -8247,9 +7834,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010633/rk00000001.xml Bath gas: CF4 """, - history = [ - ("Thu Jul 12 21:25:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAT/MIL549:5"""), - ], ) entry( @@ -8307,9 +7891,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:25:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:30"""), - ], ) entry( @@ -8363,9 +7944,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using RRKM theory. Rate constants were calculated for wide ranges of temperatures and pressures. """, - history = [ - ("Thu Jul 12 21:33:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006SEN/KLI5772-5781:1"""), - ], ) entry( @@ -8420,9 +7998,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012710/rk00000001.xml Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:33:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975COL/NAE223:2"""), - ], ) entry( @@ -8476,9 +8051,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using RRKM theory. """, - history = [ - ("Thu Jul 12 21:33:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006SEN/KLI5772-5781:5"""), - ], ) entry( @@ -8539,9 +8111,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 21:33:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992DIA/LEE377-386:2"""), - ], ) entry( @@ -8599,9 +8168,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using master equation modeling. Model parameters were adjusted to reproduce a large body of experimental falloff and high-pressure-limit data. Rate constants were calculated for wide ranges of temperatures and pressures. """, - history = [ - ("Thu Jul 12 21:33:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CLE/ROM5633-5642:4"""), - ], ) entry( @@ -8657,9 +8223,6 @@ PrIMe Reaction: r00012720 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 21:33:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999YAM/BOZ7646-7655:3"""), - ], ) entry( @@ -8715,9 +8278,6 @@ PrIMe Reaction: r00012720 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 21:33:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999YAM/BOZ7646-7655:1"""), - ], ) entry( @@ -8778,9 +8338,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 21:33:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992DIA/LEE377-386:1"""), - ], ) entry( @@ -8840,9 +8397,6 @@ Excitation technique: Chemical activation Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:33:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LIU/JON687-691:1"""), - ], ) entry( @@ -8902,9 +8456,6 @@ Excitation technique: Chemical activation Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:33:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988LIU/MUL3828:4"""), - ], ) entry( @@ -8964,9 +8515,6 @@ Excitation technique: Chemical activation Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:33:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987LIU/MUL25:2"""), - ], ) entry( @@ -9024,9 +8572,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory / RRKM. """, - history = [ - ("Thu Jul 12 21:33:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005ZHU/PAR25-30:2"""), - ], ) entry( @@ -9084,9 +8629,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory / RRKM. """, - history = [ - ("Thu Jul 12 21:33:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005ZHU/PAR25-30:1"""), - ], ) entry( @@ -9147,9 +8689,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:36:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997SEH/SEH627-636:5"""), - ], ) entry( @@ -9210,9 +8749,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:36:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967LOU/LAI2767-2773:1"""), - ], ) entry( @@ -9269,9 +8805,6 @@ Ab initio and DFT study of the unimolecular decomposition of CH3OCH2. A variety of different ab initio and DFT methods were used. The highest level was QCSID(T)/aug-cc-pVTZ energies using MP21K/6-31+G(d,p) geometries. Microcanonical variational transition state theory using the VKLab program was used to calculate rate expressions using transition state potential energy surface. Agreement with experimental data was fair with the calculated rate constants about 1.5-2.0 higher than experimental values. See Sehested et al, IJCK 29, 627 (1997) and Loucks and Laidler, Can J Chem 45, 2767 (1967). """, - history = [ - ("Thu Jul 12 21:36:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/ZHA2014-2019:1"""), - ], ) entry( @@ -9328,9 +8861,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 21:41:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992LAI/HSU3092-3099:2"""), - ], ) entry( @@ -9388,9 +8918,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:41:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007MCK/BLI4043-4055:1"""), - ], ) entry( @@ -9442,9 +8969,6 @@ PrIMe Reaction: r00017010 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 21:41:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:56"""), - ], ) entry( @@ -9498,9 +9022,6 @@ PrIMe Reaction: r00017010 Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:41:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988LIU/MUL5942:2"""), - ], ) entry( @@ -9558,9 +9079,6 @@ Time resolution: In real time Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 21:41:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997FUL/HAM1433-1442:2"""), - ], ) entry( @@ -9616,9 +9134,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Thu Jul 12 21:41:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995SIE/ZET75-89:2"""), - ], ) entry( @@ -9675,9 +9190,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Thu Jul 12 21:41:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992LAI/HSU3092-3099:1"""), - ], ) entry( @@ -9734,9 +9246,6 @@ Analytical technique: Vis-UV absorption Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 21:41:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LIU/JON687-691:3"""), - ], ) entry( @@ -9787,9 +9296,6 @@ u""" PrIMe Reaction: r00017010 """, - history = [ - ("Thu Jul 12 21:41:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989MIL/MEL1031-1039:5"""), - ], ) entry( @@ -9850,9 +9356,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 14:56:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WAG/ZEL518:1"""), - ], ) entry( @@ -9908,9 +9411,6 @@ PrIMe Reaction: r00002857 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002857/rk00000002.xml """, - history = [ - ("Wed Jul 25 14:58:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:38"""), - ], ) entry( @@ -9966,9 +9466,6 @@ PrIMe Reaction: r00002857 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002857/rk00000003.xml """, - history = [ - ("Wed Jul 25 15:00:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986NAR/NIE281:8"""), - ], ) entry( @@ -10026,9 +9523,6 @@ Uncertainty: 3.1600001 Bath gas: N2 """, - history = [ - ("Wed Jul 25 16:45:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAL/BAR2483:1"""), - ], ) entry( @@ -10087,9 +9581,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010632/rk00000003.xml Bath gas: CF4 """, - history = [ - ("Wed Jul 25 16:47:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAT/MIL549:4"""), - ], ) entry( @@ -10151,9 +9642,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 16:50:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT977:2"""), - ], ) entry( @@ -10209,9 +9697,6 @@ PrIMe Reaction: r00010632 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010632/rk00000005.xml """, - history = [ - ("Wed Jul 25 16:51:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHO/BEN833:1"""), - ], ) entry( @@ -10267,9 +9752,6 @@ PrIMe Reaction: r00010632 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010632/rk00000006.xml """, - history = [ - ("Wed Jul 25 16:53:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:9"""), - ], ) entry( @@ -10326,9 +9808,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010632/rk00000007.xml Uncertainty: 10.0 """, - history = [ - ("Wed Jul 25 16:54:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:122"""), - ], ) entry( @@ -10384,9 +9863,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Wed Jul 25 16:55:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:8"""), - ], ) entry( @@ -10442,9 +9918,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Wed Jul 25 17:00:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:2"""), - ], ) entry( @@ -10500,9 +9973,6 @@ PrIMe Reaction: r00012935 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012935/rk00000001.xml """, - history = [ - ("Wed Jul 25 18:42:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:37"""), - ], ) entry( @@ -10558,9 +10028,6 @@ PrIMe Reaction: r00012935 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012935/rk00000002.xml """, - history = [ - ("Wed Jul 25 18:43:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986NAR/NIE281:7"""), - ], ) entry( @@ -10620,9 +10087,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 18:45:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:3"""), - ], ) entry( @@ -10681,9 +10145,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012935/rk00000004.xml Bath gas: N2 """, - history = [ - ("Wed Jul 25 18:46:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987DEA/WES207:4"""), - ], ) entry( @@ -10740,9 +10201,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012935/rk00000005.xml Uncertainty: 3.1600001 """, - history = [ - ("Wed Jul 25 18:46:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:53"""), - ], ) entry( @@ -10801,9 +10259,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012935/rk00000006.xml Bath gas: Ar """, - history = [ - ("Wed Jul 25 18:48:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DIA/LIN3923-3927:5"""), - ], ) entry( @@ -10862,9 +10317,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012935/rk00000007.xml Bath gas: Ar """, - history = [ - ("Wed Jul 25 18:49:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DIA/LIN3923-3927:6"""), - ], ) entry( @@ -10920,9 +10372,6 @@ PrIMe Reaction: r00012935 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012935/rk00000008.xml """, - history = [ - ("Wed Jul 25 18:50:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995DIA/LIN855-866:1"""), - ], ) entry( @@ -10981,9 +10430,6 @@ Analytical technique: Mass spectrometry Reference reaction: CH3CH2O* + CH3CH2O* -> C2H5OH + CH3CHO """, - history = [ - ("Thu Jul 26 16:33:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970LEG/THY1188:1"""), - ], ) entry( @@ -11039,9 +10485,6 @@ PrIMe Reaction: r00015628 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015628/rk00000001.xml """, - history = [ - ("Thu Jul 26 16:45:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986NAR/NIE281:9"""), - ], ) entry( @@ -11102,9 +10545,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 16:46:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WAG/ZEL518:2"""), - ], ) entry( @@ -11160,9 +10600,6 @@ PrIMe Reaction: r00015629 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015629/rk00000001.xml """, - history = [ - ("Thu Jul 26 16:47:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986NAR/NIE281:10"""), - ], ) entry( @@ -11223,9 +10660,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 16:48:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WAG/ZEL667:2"""), - ], ) entry( @@ -11276,9 +10710,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015704/rk00000001.xml Bath gas: N2 """, - history = [ - ("Thu Jul 26 16:55:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988LAR/STE27:2"""), - ], ) entry( @@ -11343,9 +10774,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002230/rk00000001.xml Activation energy is a lower limit. """, - history = [ - ("Thu Jul 12 21:17:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WEI/BEN307-333:3"""), - ], ) entry( @@ -11406,9 +10834,6 @@ u""" PrIMe Reaction: r00002412 """, - history = [ - ("Thu Jul 12 21:17:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:38"""), - ], ) entry( @@ -11474,9 +10899,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:4"""), - ], ) entry( @@ -11544,9 +10966,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:19:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:18"""), - ], ) entry( @@ -11612,9 +11031,6 @@ PrIMe Reaction: r00009777 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 21:19:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:59"""), - ], ) entry( @@ -11684,9 +11100,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:19:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994KNY/DUB5279-5289:2"""), - ], ) entry( @@ -11751,9 +11164,6 @@ u""" PrIMe Reaction: r00009777 """, - history = [ - ("Thu Jul 12 21:19:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985TSA2872-2880:1"""), - ], ) entry( @@ -11824,9 +11234,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:19:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CAN/MAR303:1"""), - ], ) entry( @@ -11894,9 +11301,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:19:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BIR/TRO4218:4"""), - ], ) entry( @@ -11964,9 +11368,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:20:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:4"""), - ], ) entry( @@ -12031,9 +11432,6 @@ u""" PrIMe Reaction: r00009777 """, - history = [ - ("Thu Jul 12 21:20:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:135"""), - ], ) entry( @@ -12106,9 +11504,6 @@ Error limits are 2 sigma and reflect only statistical contributions. """, - history = [ - ("Thu Jul 12 21:20:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BRY/SLA3107-3122:6"""), - ], ) entry( @@ -12178,9 +11573,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:20:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994KNY/DUB5279-5289:1"""), - ], ) entry( @@ -12250,9 +11642,6 @@ Excitation technique: Chemical activation Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 21:20:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983KYO/WAT19-21:2"""), - ], ) entry( @@ -12323,9 +11712,6 @@ Excitation technique: Electron beam Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:20:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CAN/MAR295:1"""), - ], ) entry( @@ -12395,9 +11781,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:20:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BRA/WES8:2"""), - ], ) entry( @@ -12467,9 +11850,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 21:20:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966DAL/KNO917-918:1"""), - ], ) entry( @@ -12533,9 +11913,6 @@ PrIMe Reaction: r00010706 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010706/rk00000001.xml """, - history = [ - ("Thu Jul 12 21:26:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WEI/BEN307-333:12"""), - ], ) entry( @@ -12603,9 +11980,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:26:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:21"""), - ], ) entry( @@ -12670,9 +12044,6 @@ u""" PrIMe Reaction: r00011104 """, - history = [ - ("Thu Jul 12 21:26:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985TSA2872-2880:4"""), - ], ) entry( @@ -12737,9 +12108,6 @@ u""" PrIMe Reaction: r00011104 """, - history = [ - ("Thu Jul 12 21:26:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:31"""), - ], ) entry( @@ -12810,9 +12178,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:26:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967LIN/LAI1315:1"""), - ], ) entry( @@ -12880,9 +12245,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:26:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:22"""), - ], ) entry( @@ -12948,9 +12310,6 @@ PrIMe Reaction: r00011105 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011105/rk00000001.xml """, - history = [ - ("Thu Jul 12 21:26:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:32"""), - ], ) entry( @@ -13018,9 +12377,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:26:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:25"""), - ], ) entry( @@ -13084,9 +12440,6 @@ PrIMe Reaction: r00011106 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 21:26:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:143"""), - ], ) entry( @@ -13155,9 +12508,6 @@ Bath gas: He Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 21:26:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997GAN/PIL1481-1491:1"""), - ], ) entry( @@ -13228,9 +12578,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:26:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994KNY/DUB11099-11108:2"""), - ], ) entry( @@ -13300,9 +12647,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:26:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988GIE/GAW435:1"""), - ], ) entry( @@ -13367,9 +12711,6 @@ u""" PrIMe Reaction: r00011106 """, - history = [ - ("Thu Jul 12 21:26:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985TSA2872-2880:5"""), - ], ) entry( @@ -13434,9 +12775,6 @@ u""" PrIMe Reaction: r00011106 """, - history = [ - ("Thu Jul 12 21:26:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:33"""), - ], ) entry( @@ -13506,9 +12844,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:26:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967LIN/LAI1315:2"""), - ], ) entry( @@ -13574,9 +12909,6 @@ PrIMe Reaction: r00011106 Uncertainty: 2.1400001 """, - history = [ - ("Thu Jul 12 21:26:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990MAR935-950:1"""), - ], ) entry( @@ -13644,9 +12976,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:26:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:8"""), - ], ) entry( @@ -13712,9 +13041,6 @@ PrIMe Reaction: r00011106 Uncertainty: 1.4 """, - history = [ - ("Thu Jul 12 21:26:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:40"""), - ], ) entry( @@ -13783,9 +13109,6 @@ Uncertainty: 1.78 Bath gas: H2 """, - history = [ - ("Thu Jul 12 21:26:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987BAL/KEE759:3"""), - ], ) entry( @@ -13855,9 +13178,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:26:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994KNY/DUB11099-11108:1"""), - ], ) entry( @@ -13925,9 +13245,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:26:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972TED/WAL1866:4"""), - ], ) entry( @@ -13995,9 +13312,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:27:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:23"""), - ], ) entry( @@ -14061,9 +13375,6 @@ PrIMe Reaction: r00011209 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 21:27:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:145"""), - ], ) entry( @@ -14133,9 +13444,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:27:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KNY/SLA5318-5328:3"""), - ], ) entry( @@ -14205,9 +13513,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:27:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988GIE/GAW435:3"""), - ], ) entry( @@ -14272,9 +13577,6 @@ u""" PrIMe Reaction: r00011209 """, - history = [ - ("Thu Jul 12 21:27:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:34"""), - ], ) entry( @@ -14344,9 +13646,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:27:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966MOR/CAL5387:3"""), - ], ) entry( @@ -14416,9 +13715,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:27:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960KER/TRO1602:3"""), - ], ) entry( @@ -14498,9 +13794,6 @@ DrH = 21.57kcal/mol no uncertainties reported. """, - history = [ - ("Thu Jul 12 21:27:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007ZHE/BLO207-212:1"""), - ], ) entry( @@ -14566,9 +13859,6 @@ PrIMe Reaction: r00011209 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 21:27:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990MAR935-950:2"""), - ], ) entry( @@ -14636,9 +13926,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:27:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:13"""), - ], ) entry( @@ -14703,9 +13990,6 @@ u""" PrIMe Reaction: r00011209 """, - history = [ - ("Thu Jul 12 21:27:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:25"""), - ], ) entry( @@ -14775,9 +14059,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:27:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KNY/SLA5318-5328:1"""), - ], ) entry( @@ -14845,9 +14126,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:27:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969WAT/ODE4094-4102:4"""), - ], ) entry( @@ -14917,9 +14195,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:27:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960KER/TRO1611:1"""), - ], ) entry( @@ -14987,9 +14262,6 @@ PrIMe Reaction: r00011209 Bath gas: Di-n-butyldiazene """, - history = [ - ("Thu Jul 12 21:27:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966MOR/CAL5387:1"""), - ], ) entry( @@ -15057,9 +14329,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:28:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:20"""), - ], ) entry( @@ -15124,9 +14393,6 @@ u""" PrIMe Reaction: r00011210 """, - history = [ - ("Thu Jul 12 21:28:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:35"""), - ], ) entry( @@ -15197,9 +14463,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:28:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966LIN/BAC2369:3"""), - ], ) entry( @@ -15268,9 +14531,6 @@ Uncertainty: 3.1600001 Bath gas: C2H4 """, - history = [ - ("Thu Jul 12 21:28:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984MAC/PAC1325:4"""), - ], ) entry( @@ -15338,9 +14598,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:28:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:6"""), - ], ) entry( @@ -15404,9 +14661,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:32:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:48"""), - ], ) entry( @@ -15467,9 +14721,6 @@ u""" PrIMe Reaction: r00012570 """, - history = [ - ("Thu Jul 12 21:32:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:15"""), - ], ) entry( @@ -15536,9 +14787,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:32:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT977:5"""), - ], ) entry( @@ -15605,9 +14853,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:32:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968LIU/LAI479:4"""), - ], ) entry( @@ -15671,9 +14916,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:32:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:33"""), - ], ) entry( @@ -15737,9 +14979,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:32:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:49"""), - ], ) entry( @@ -15800,9 +15039,6 @@ u""" PrIMe Reaction: r00012571 """, - history = [ - ("Thu Jul 12 21:32:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:16"""), - ], ) entry( @@ -15868,9 +15104,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:32:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT977:6"""), - ], ) entry( @@ -15936,9 +15169,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:32:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975BAT/MCC441:13"""), - ], ) entry( @@ -16002,9 +15232,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:32:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968YEE/THY2824:1"""), - ], ) entry( @@ -16069,9 +15296,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:32:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966COX/LIV245-249:1"""), - ], ) entry( @@ -16137,9 +15361,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:32:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965FER/PHI4416:1"""), - ], ) entry( @@ -16200,9 +15421,6 @@ u""" PrIMe Reaction: r00012571 """, - history = [ - ("Thu Jul 12 21:32:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHO/BEN833:3"""), - ], ) entry( @@ -16265,9 +15483,6 @@ Uncertainty: 3.1600001 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:32:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAL/BAR2483:3"""), - ], ) entry( @@ -16331,9 +15546,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:32:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:39"""), - ], ) entry( @@ -16401,9 +15613,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:24"""), - ], ) entry( @@ -16469,9 +15678,6 @@ PrIMe Reaction: r00012768 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 21:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:122"""), - ], ) entry( @@ -16535,9 +15741,6 @@ PrIMe Reaction: r00012768 Uncertainty: 5.0 """, - history = [ - ("Thu Jul 12 21:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:175"""), - ], ) entry( @@ -16607,9 +15810,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DOU/PER1628-1647:6"""), - ], ) entry( @@ -16679,9 +15879,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968SLA/COL268-273:2"""), - ], ) entry( @@ -16751,9 +15948,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960MET/TRO5072-5077:3"""), - ], ) entry( @@ -16822,9 +16016,6 @@ An analysis and exptrapolation of experimental literature data of Slater et al. and Trotman-Dickenson covering ca. 550- 690 K. """, - history = [ - ("Thu Jul 12 21:34:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KNY/SLA5318-5328:7"""), - ], ) entry( @@ -16892,9 +16083,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:34:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:11"""), - ], ) entry( @@ -16960,9 +16148,6 @@ PrIMe Reaction: r00012768 Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 21:34:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:41"""), - ], ) entry( @@ -17031,9 +16216,6 @@ Uncertainty: 2.0 Bath gas: H2 """, - history = [ - ("Thu Jul 12 21:34:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987BAL/KEE759:6"""), - ], ) entry( @@ -17103,9 +16285,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:34:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KNY/SLA5318-5328:2"""), - ], ) entry( @@ -17173,9 +16352,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:34:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:19"""), - ], ) entry( @@ -17245,9 +16421,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:34:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960MET/TRO5072-5077:4"""), - ], ) entry( @@ -17314,9 +16487,6 @@ u""" PrIMe Reaction: r00012769 """, - history = [ - ("Thu Jul 12 21:34:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WEI/BEN307-333:16"""), - ], ) entry( @@ -17384,9 +16554,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:34:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:5"""), - ], ) entry( @@ -17454,9 +16621,6 @@ Analytical technique: Laser induced fluorescence Note: Invalid preexponential uncertainty (5.2e+12) found and ignored """, - history = [ - ("Thu Jul 12 21:35:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993DUN/TUL6457-6464:2"""), - ], ) entry( @@ -17523,9 +16687,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:36:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973TSA929:4"""), - ], ) entry( @@ -17589,9 +16750,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. """, - history = [ - ("Thu Jul 12 21:36:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005ZHE/SUN9044-9053:1"""), - ], ) entry( @@ -17656,9 +16814,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015595/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:36:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973TSA929:2"""), - ], ) entry( @@ -17722,9 +16877,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:36:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:47"""), - ], ) entry( @@ -17793,9 +16945,6 @@ For the 10 simple and 11 heteroatom-substituted RO: species used to construct the correlations, 18(85%) of the room temperature rate coefficients predicted using the present method are within a factor of two of their measured (or theoretically calculated) values, and 100% are within a factor of three. The average ratio of measured to calculated rate coefficients is 0.9. """, - history = [ - ("Thu Jul 12 21:36:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004JOH/CAS1755-1765:1"""), - ], ) entry( @@ -17856,9 +17005,6 @@ u""" PrIMe Reaction: r00015701 """, - history = [ - ("Thu Jul 12 21:36:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHO/BEN833:6"""), - ], ) entry( @@ -17922,9 +17068,6 @@ Uncertainty: 3.1600001 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:36:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAL/BAR2483:4"""), - ], ) entry( @@ -17988,9 +17131,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:36:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:35"""), - ], ) entry( @@ -18054,9 +17194,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:36:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:46"""), - ], ) entry( @@ -18120,9 +17257,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:36:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:31"""), - ], ) entry( @@ -18180,9 +17314,6 @@ PrIMe Reaction: r00016900 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016900/rk00000001.xml """, - history = [ - ("Thu Jul 12 21:40:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:43"""), - ], ) entry( @@ -18244,9 +17375,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:40:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984CAL/SMI119:1"""), - ], ) entry( @@ -18303,9 +17431,6 @@ u""" PrIMe Reaction: r00016900 """, - history = [ - ("Thu Jul 12 21:40:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989BEN233-243:4"""), - ], ) entry( @@ -18362,9 +17487,6 @@ u""" PrIMe Reaction: r00016900 """, - history = [ - ("Thu Jul 12 21:40:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988WEI/BEN4080:2"""), - ], ) entry( @@ -18423,9 +17545,6 @@ u""" PrIMe Reaction: r00016900 """, - history = [ - ("Thu Jul 12 21:40:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:5"""), - ], ) entry( @@ -18484,9 +17603,6 @@ u""" PrIMe Reaction: r00016900 """, - history = [ - ("Thu Jul 12 21:40:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WEI/BEN307-333:5"""), - ], ) entry( @@ -18548,9 +17664,6 @@ PrIMe Reaction: r00002226 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002226/rk00000001.xml """, - history = [ - ("Wed Jul 25 14:53:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:25"""), - ], ) entry( @@ -18614,9 +17727,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 15:44:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967GET/KER979-982:2"""), - ], ) entry( @@ -18686,9 +17796,6 @@ Rate constant is an upper limit. Bath gas: sec-C4H9CHO """, - history = [ - ("Wed Jul 25 17:03:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1956GRU/CAL5208:2"""), - ], ) entry( @@ -18754,9 +17861,6 @@ PrIMe Reaction: r00011107 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011107/rk00000001.xml """, - history = [ - ("Wed Jul 25 17:09:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985TSA2872-2880:6"""), - ], ) entry( @@ -18822,9 +17926,6 @@ PrIMe Reaction: r00011108 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011108/rk00000001.xml """, - history = [ - ("Wed Jul 25 17:10:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985TSA2872-2880:7"""), - ], ) entry( @@ -18895,9 +17996,6 @@ Excitation technique: Chemical activation Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Jul 25 17:12:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983KYO/WAT19-21:4"""), - ], ) entry( @@ -18968,9 +18066,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Resonance fluorescence """, - history = [ - ("Wed Jul 25 17:36:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982HAR/PIT3994:5"""), - ], ) entry( @@ -19041,9 +18136,6 @@ Excitation technique: Chemical activation Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Jul 25 17:38:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983KYO/WAT19-21:5"""), - ], ) entry( @@ -19118,9 +18210,6 @@ In agreement with the literature, the authors state that addition of H will preferentially occur at the terminal carbon to form 2-C4H9. Their experiment, however, provides no direct information on the branching ratio. """, - history = [ - ("Wed Jul 25 18:07:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983KYO/WAT19-21:1"""), - ], ) entry( @@ -19175,9 +18264,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011527/rk00000001.xml Note: Invalid activation energy uncertainty (8314472.0) found and ignored """, - history = [ - ("Wed Jul 25 18:21:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAC2199:2"""), - ], ) entry( @@ -19233,9 +18319,6 @@ PrIMe Reaction: r00011527 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011527/rk00000003.xml """, - history = [ - ("Wed Jul 25 18:28:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WEI/BEN307-333:15"""), - ], ) entry( @@ -19292,9 +18375,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011527/rk00000005.xml Bath gas: Toluene """, - history = [ - ("Wed Jul 25 18:29:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989BRA/FRA1053-1061:9"""), - ], ) entry( @@ -19356,9 +18436,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Wed Jul 25 18:32:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:4"""), - ], ) entry( @@ -19420,9 +18497,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Wed Jul 25 18:36:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:9"""), - ], ) entry( @@ -19491,9 +18565,6 @@ Analytical technique: Gas chromatography Reference reaction: *CH3 + (E)-CH3N=NCH3 -> Other Products + CH4 """, - history = [ - ("Thu Jul 26 16:24:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983SCH/CLA680:1"""), - ], ) entry( @@ -19553,9 +18624,6 @@ PrIMe Reaction: r00015702 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015702/rk00000001.xml """, - history = [ - ("Thu Jul 26 16:51:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:3"""), - ], ) entry( @@ -19613,9 +18681,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Thu Jul 26 17:01:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:15"""), - ], ) entry( @@ -19673,9 +18738,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Thu Jul 26 17:03:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:6"""), - ], ) entry( @@ -19729,9 +18791,6 @@ PrIMe Reaction: r00016678 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016678/rk00000002.xml """, - history = [ - ("Thu Jul 26 17:35:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988GHI/COL5839:4"""), - ], ) entry( @@ -19794,9 +18853,6 @@ No direct measurements of rate constants. Rate constants reported are either from estimates or optimization fits. Enthalpies of formation were also allowed to be varied in fits. This paper is combined experimental and modeling. These measurements consist of shock tube oxidation of C2H2 at temperatures of 1150-2130 K, pressures of 0.9-1.9 atm in Argon, with lean to rich conditions (Phi = 0.06 to 1.7). CO produced was detected using CO laser absorption at 2077.1 cm-1 """, - history = [ - ("Thu Jul 26 17:37:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003EIT/FRE391-414:5"""), - ], ) entry( @@ -19858,9 +18914,6 @@ PrIMe Reaction: r00016804 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016804/rk00000001.xml """, - history = [ - ("Thu Jul 26 17:42:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:42"""), - ], ) entry( @@ -19925,9 +18978,6 @@ Excitation technique: Direct photolysis Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 26 17:43:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967GET/KER1360:3"""), - ], ) entry( @@ -19987,9 +19037,6 @@ PrIMe Reaction: r00016901 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016901/rk00000001.xml """, - history = [ - ("Thu Jul 26 17:45:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WEI/BEN307-333:19"""), - ], ) entry( @@ -20047,9 +19094,6 @@ PrIMe Reaction: r00016901 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016901/rk00000002.xml """, - history = [ - ("Thu Jul 26 17:46:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989COL/SEE343-366:4"""), - ], ) entry( @@ -20119,9 +19163,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:16:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:36"""), - ], ) entry( @@ -20194,9 +19235,6 @@ Excitation technique: Direct photolysis Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:16:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980KNO/NAC481:2"""), - ], ) entry( @@ -20266,9 +19304,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:16:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:50"""), - ], ) entry( @@ -20336,9 +19371,6 @@ PrIMe Reaction: r00001349 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 21:16:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008SOM965-973:4"""), - ], ) entry( @@ -20408,9 +19440,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition RRKM and master equation analysis. Rate constants were calculated for wide ranges of temperatures and pressures. """, - history = [ - ("Thu Jul 12 21:16:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006SOM/ZEL1029-1048:5"""), - ], ) entry( @@ -20485,9 +19514,6 @@ For the 10 simple and 11 heteroatom-substituted RO: species used to construct the correlations, 18(85%) of the room temperature rate coefficients predicted using the present method are within a factor of two of their measured (or theoretically calculated) values, and 100% are within a factor of three. The average ratio of measured to calculated rate coefficients is 0.9. """, - history = [ - ("Thu Jul 12 21:16:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004JOH/CAS1755-1765:2"""), - ], ) entry( @@ -20555,9 +19581,6 @@ PrIMe Reaction: r00001349 Bath gas: n-C4H9ONO """, - history = [ - ("Thu Jul 12 21:16:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978BAL/GOL108:2"""), - ], ) entry( @@ -20626,9 +19649,6 @@ Uncertainty: 3.1600001 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:16:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAL/BAR2483:5"""), - ], ) entry( @@ -20699,9 +19719,6 @@ u""" PrIMe Reaction: r00002199 """, - history = [ - ("Thu Jul 12 21:16:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:5"""), - ], ) entry( @@ -20775,9 +19792,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:16:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969WAT/ODE4094-4102:1"""), - ], ) entry( @@ -20854,9 +19868,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:16:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959KER/TRO921:1"""), - ], ) entry( @@ -20927,9 +19938,6 @@ u""" PrIMe Reaction: r00002210 """, - history = [ - ("Thu Jul 12 21:16:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:6"""), - ], ) entry( @@ -21005,9 +20013,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:16:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971WAT/LAW1632:1"""), - ], ) entry( @@ -21084,9 +20089,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:16:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959KER/TRO572:1"""), - ], ) entry( @@ -21159,9 +20161,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. The temperature interval for which the Arrhenius parameters are given is not specified but probably is the same as for the other eeaction studied in the same work, that of n-C3H7 decomposition. """, - history = [ - ("Thu Jul 12 21:16:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001JIT/WAN2459-2466:2"""), - ], ) entry( @@ -21234,9 +20233,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. The temperature interval for which the Arrhenius parameters are given is not specified but probably is the same as for the other eeaction studied in the same work, that of n-C3H7 decomposition. """, - history = [ - ("Thu Jul 12 21:16:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001JIT/WAN2459-2466:3"""), - ], ) entry( @@ -21301,9 +20297,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002408/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 21:17:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:12"""), - ], ) entry( @@ -21370,9 +20363,6 @@ u""" PrIMe Reaction: r00002410 """, - history = [ - ("Thu Jul 12 21:17:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:31"""), - ], ) entry( @@ -21444,9 +20434,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:2"""), - ], ) entry( @@ -21513,9 +20500,6 @@ u""" PrIMe Reaction: r00004745 """, - history = [ - ("Thu Jul 12 21:18:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:87"""), - ], ) entry( @@ -21585,9 +20569,6 @@ The log(k∞/k) values at various pressures were presented in four parameters form """, - history = [ - ("Thu Jul 12 21:18:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006TSA8501-8509:1"""), - ], ) entry( @@ -21661,9 +20642,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:18:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:9"""), - ], ) entry( @@ -21738,9 +20716,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:18:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994SER/NAC227-246:6"""), - ], ) entry( @@ -21814,9 +20789,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:18:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:27"""), - ], ) entry( @@ -21886,9 +20858,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:26:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:40"""), - ], ) entry( @@ -21958,9 +20927,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:53"""), - ], ) entry( @@ -22027,9 +20993,6 @@ u""" PrIMe Reaction: r00011689 """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:13"""), - ], ) entry( @@ -22105,9 +21068,6 @@ Fc=0.87-T/870(K) """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000FIT/HIP1677-1683:2"""), - ], ) entry( @@ -22180,9 +21140,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989BAT/HIS535-546:1"""), - ], ) entry( @@ -22255,9 +21212,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987BAT/ROB391:2"""), - ], ) entry( @@ -22329,9 +21283,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAT/ROB172:2"""), - ], ) entry( @@ -22400,9 +21351,6 @@ PrIMe Reaction: r00011689 Bath gas: Ar """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAT/ROB172:3"""), - ], ) entry( @@ -22475,9 +21423,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAT/ROB1053:2"""), - ], ) entry( @@ -22547,9 +21492,6 @@ PrIMe Reaction: r00011689 Bath gas: CF4 """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAT/ROB1053:1"""), - ], ) entry( @@ -22622,9 +21564,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT977:4"""), - ], ) entry( @@ -22696,9 +21635,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BAT/MIL59:5"""), - ], ) entry( @@ -22770,9 +21706,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975BAT/MCC441:11"""), - ], ) entry( @@ -22844,9 +21777,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971CAD/TRO2296:3"""), - ], ) entry( @@ -22918,9 +21848,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967YEE/THY2970-2974:1"""), - ], ) entry( @@ -22992,9 +21919,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967QUE/THY2970:1"""), - ], ) entry( @@ -23064,9 +21988,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005BUB/KLI1205-1222:1"""), - ], ) entry( @@ -23133,9 +22054,6 @@ u""" PrIMe Reaction: r00011689 """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHO/BEN833:2"""), - ], ) entry( @@ -23204,9 +22122,6 @@ Uncertainty: 3.1600001 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAL/BAR2483:2"""), - ], ) entry( @@ -23276,9 +22191,6 @@ PrIMe Reaction: r00011689 Bath gas: (tert-C4H9O)2 """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960MCM2422:2"""), - ], ) entry( @@ -23347,9 +22259,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011689/rk00000001.xml Bath gas: (tert-C4H9O)2 """, - history = [ - ("Thu Jul 12 21:30:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1957BIR/DAN154-164:2"""), - ], ) entry( @@ -23419,9 +22328,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:30:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:42"""), - ], ) entry( @@ -23493,9 +22399,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:30:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980KNO/RIC623:1"""), - ], ) entry( @@ -23567,9 +22470,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:30:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971CAD/TRO2296:1"""), - ], ) entry( @@ -23642,9 +22542,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:31:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978FOU/MAR132:7"""), - ], ) entry( @@ -23718,9 +22615,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:31:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:26"""), - ], ) entry( @@ -23796,9 +22690,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 21:31:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991SLA/BAT7732-7739:2"""), - ], ) entry( @@ -23869,9 +22760,6 @@ u""" PrIMe Reaction: r00012477 """, - history = [ - ("Thu Jul 12 21:31:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985TSA2872-2880:8"""), - ], ) entry( @@ -23947,9 +22835,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:31:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAL/HIS1615:1"""), - ], ) entry( @@ -24026,9 +22911,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:31:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979SZI/MAR369:3"""), - ], ) entry( @@ -24104,9 +22986,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:31:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977MUL/BAR425:1"""), - ], ) entry( @@ -24182,9 +23061,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:31:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975SZI/MAR9:1"""), - ], ) entry( @@ -24261,9 +23137,6 @@ Excitation technique: Sensitized photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:31:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972FUR/LAI1123:2"""), - ], ) entry( @@ -24339,9 +23212,6 @@ Rate expressions reported are derived from ab initio transition states using QRRK analysis of the chemically activated reaction pathways. We have only abstracted rate expressions from the paper for 1 atm and 300-900 K. For other pressures and at higher temperatures see paper. """, - history = [ - ("Thu Jul 12 21:31:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004SUN/BOZ1694-1711:31"""), - ], ) entry( @@ -24415,9 +23285,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:32:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:10"""), - ], ) entry( @@ -24491,9 +23358,6 @@ PrIMe Reaction: r00012477 Bath gas: He """, - history = [ - ("Thu Jul 12 21:32:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991SLA/BAT7732-7739:1"""), - ], ) entry( @@ -24563,9 +23427,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:37:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:54"""), - ], ) entry( @@ -24640,9 +23501,6 @@ For the 10 simple and 11 heteroatom-substituted RO: species used to construct the correlations, 18(85%) of the room temperature rate coefficients predicted using the present method are within a factor of two of their measured (or theoretically calculated) values, and 100% are within a factor of three. The average ratio of measured to calculated rate coefficients is 0.9. """, - history = [ - ("Thu Jul 12 21:37:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004JOH/CAS1755-1765:3"""), - ], ) entry( @@ -24710,9 +23568,6 @@ PrIMe Reaction: r00016186 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016186/rk00000001.xml """, - history = [ - ("Thu Jul 12 21:37:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHO/BEN833:7"""), - ], ) entry( @@ -24782,9 +23637,6 @@ Rate coeficients for alkyl and alkoxy radical decomposition reactions, as well as the corresponding reverse adddition reactions, are recommended on the basis of review of large volume of literature and correlations between activation energies and reaction types. The temperature range of recommendations is uncertain. The range cited here (298 - 2000 K) is based on the largest temperature interval used by the author in an Arrhenius plot. """, - history = [ - ("Thu Jul 12 21:37:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006CUR250-275:37"""), - ], ) entry( @@ -24850,9 +23702,6 @@ Uncertainty: 3.1600001 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:39:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAL/BAR2483:14"""), - ], ) entry( @@ -24916,9 +23765,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Wed Jul 25 14:42:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:16"""), - ], ) entry( @@ -24982,9 +23828,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Wed Jul 25 14:46:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:7"""), - ], ) entry( @@ -25048,9 +23891,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Wed Jul 25 14:48:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:12"""), - ], ) entry( @@ -25121,9 +23961,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004745/rk00000001.xml Bath gas: 2-(Z)-C5H10 """, - history = [ - ("Wed Jul 25 15:31:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988PER/RIC621:1"""), - ], ) entry( @@ -25197,9 +24034,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 17:07:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970HOH/FRE6118:3"""), - ], ) entry( @@ -25267,9 +24101,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Wed Jul 25 18:34:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:11"""), - ], ) entry( @@ -25340,9 +24171,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013096/rk00000001.xml Bath gas: H2S """, - history = [ - ("Wed Jul 25 18:56:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986GIE/GAW623-637:3"""), - ], ) entry( @@ -25416,9 +24244,6 @@ Analytical technique: Gas chromatography Reference reaction: H2S + CH2CH=CHCH2CH3 -> 2-(Z)-C5H10 + SH """, - history = [ - ("Thu Jul 26 16:17:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988PER/RIC621:6"""), - ], ) entry( @@ -25496,9 +24321,6 @@ Analytical technique: Gas chromatography Reference reaction: *CH3 + *CH3 -> C2H6 """, - history = [ - ("Thu Jul 26 16:29:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969YOK/BRI2987:2"""), - ], ) entry( @@ -25571,9 +24393,6 @@ Analytical technique: Gas chromatography Reference reaction: 2-C4H9O + NO -> C2H5COCH3 + HNO """, - history = [ - ("Thu Jul 26 16:37:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967EAS/PHI1939:3"""), - ], ) entry( @@ -25646,9 +24465,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 17:13:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975BAT/MCC441:18"""), - ], ) entry( @@ -25721,9 +24537,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 17:14:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BAT/MCC911:6"""), - ], ) entry( @@ -25793,9 +24606,6 @@ Uncertainty: 3.1600001 Bath gas: N2 """, - history = [ - ("Thu Jul 26 17:15:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAL/BAR2483:7"""), - ], ) entry( @@ -25868,9 +24678,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 17:16:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT977:8"""), - ], ) entry( @@ -25938,9 +24745,6 @@ PrIMe Reaction: r00016188 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016188/rk00000005.xml """, - history = [ - ("Thu Jul 26 17:16:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHO/BEN833:8"""), - ], ) entry( @@ -26008,9 +24812,6 @@ PrIMe Reaction: r00016188 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016188/rk00000007.xml """, - history = [ - ("Thu Jul 26 17:17:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:31"""), - ], ) entry( @@ -26084,9 +24885,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 17:18:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991HEI/TAR607-622:1"""), - ], ) entry( @@ -26154,9 +24952,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Thu Jul 26 17:20:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:14"""), - ], ) entry( @@ -26224,9 +25019,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Thu Jul 26 17:21:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:5"""), - ], ) entry( @@ -26299,9 +25091,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 17:23:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT977:9"""), - ], ) entry( @@ -26369,9 +25158,6 @@ PrIMe Reaction: r00016190 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016190/rk00000002.xml """, - history = [ - ("Thu Jul 26 17:25:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:32"""), - ], ) entry( @@ -26439,9 +25225,6 @@ Rate expression does not contain tunneling contributions. Temperature range not specified but it does include 298.15 K. """, - history = [ - ("Thu Jul 26 17:26:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003RAU/BOY431-442:10"""), - ], ) entry( @@ -26518,9 +25301,6 @@ u""" PrIMe Reaction: r00002224 """, - history = [ - ("Thu Jul 12 21:17:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:10"""), - ], ) entry( @@ -26600,9 +25380,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969WAT/ODE4094-4102:3"""), - ], ) entry( @@ -26684,9 +25461,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960KER/TRO1602:1"""), - ], ) entry( @@ -26764,9 +25538,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:1"""), - ], ) entry( @@ -26843,9 +25614,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:18:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962BRO/JAM796-803:1"""), - ], ) entry( @@ -26924,9 +25692,6 @@ Excitation technique: Electron beam Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 21:18:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975HOY/PRE156:2"""), - ], ) entry( @@ -27001,9 +25766,6 @@ The detailed rate coefficients for all experimental conditions, carried out using the final adjusted stationary point energies, are given as electronic supplementary information. """, - history = [ - ("Thu Jul 12 21:18:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007KNE/MEL4315-4331:2"""), - ], ) entry( @@ -27080,9 +25842,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005637/rk00000001.xml Bath gas: CH3CH=CH2 """, - history = [ - ("Thu Jul 12 21:18:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996BAR/MAR829-847:7"""), - ], ) entry( @@ -27164,9 +25923,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:28:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966LIN/BAC2369:5"""), - ], ) entry( @@ -27246,9 +26002,6 @@ PrIMe Reaction: r00011228 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:28:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987IMB/MAR81:4"""), - ], ) entry( @@ -27329,9 +26082,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011228/rk00000001.xml Bath gas: C2H6 """, - history = [ - ("Thu Jul 12 21:28:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963QUI2543:1"""), - ], ) entry( @@ -27407,9 +26157,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. """, - history = [ - ("Thu Jul 12 21:35:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005BUB/KLI1205-1222:4"""), - ], ) entry( @@ -27485,9 +26232,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. """, - history = [ - ("Thu Jul 12 21:35:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005BUB/KLI1205-1222:3"""), - ], ) entry( @@ -27564,9 +26308,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015690/rk00000001.xml Bath gas: O2 """, - history = [ - ("Thu Jul 12 21:36:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995HAN/WAL1431-1438:11"""), - ], ) entry( @@ -27649,9 +26390,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:37:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984BAL/DRE3195:5"""), - ], ) entry( @@ -27735,9 +26473,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:37:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984BAL/DRE3195:6"""), - ], ) entry( @@ -27818,9 +26553,6 @@ For the 10 simple and 11 heteroatom-substituted RO: species used to construct the correlations, 18(85%) of the room temperature rate coefficients predicted using the present method are within a factor of two of their measured (or theoretically calculated) values, and 100% are within a factor ofthree. The average ratio of measured to calculated rate coefficients is 0.9. """, - history = [ - ("Thu Jul 12 21:39:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004JOH/CAS1755-1765:11"""), - ], ) entry( @@ -27894,9 +26626,6 @@ PrIMe Reaction: r00016551 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016551/rk00000001.xml """, - history = [ - ("Thu Jul 12 21:39:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981BAL/WAL819:10"""), - ], ) entry( @@ -27969,9 +26698,6 @@ For the 10 simple and 11 heteroatom-substituted RO: species used to construct the correlations, 18(85%) of the room temperature rate coefficients predicted using the present method are within a factor of two of their measured (or theoretically calculated) values, and 100% are within a factor ofthree. The average ratio of measured to calculated rate coefficients is 0.9. """, - history = [ - ("Thu Jul 12 21:39:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004JOH/CAS1755-1765:17"""), - ], ) entry( @@ -28039,9 +26765,6 @@ Uncertainty: 3.1600001 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:39:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAL/BAR2483:15"""), - ], ) entry( @@ -28121,9 +26844,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 14:51:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960BIR/TRO4218:1"""), - ], ) entry( @@ -28195,9 +26915,6 @@ A quantum chemical study of the reaction of OH with isoprene (2-Methyl-1,3-butadiene). Used ab initio MP2/cc-pVTZ and CCSD(T)/6-311+G(d,p) methods, also DFT BHandHLYP/6-311G(d,p) methods. Computed rate constants from transtion states using Truongs TST The Rate program. Found good agreement with experimental measurements for total and site specific rate constants. Addition to double bonds at terminal sites is barrierless, while addition to internal sites has a barrier of 10-20 kJ/mol using the DFT method. The CCSD(T)/6-311+G(d,p)//MP2/6-311G(d,p) barriers were significantly higher (9-11 kJ/mol for terminal addition and 27-35 kJ/mol for internal addition). Rate constants reported here are using the DFT energetics. """, - history = [ - ("Wed Jul 25 15:03:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003FRA/ALV1392-1399:3"""), - ], ) entry( @@ -28269,9 +26986,6 @@ A quantum chemical study of the reaction of OH with isoprene (2-Methyl-1,3-butadiene). Used ab initio MP2/cc-pVTZ and CCSD(T)/6-311+G(d,p) methods, also DFT BHandHLYP/6-311G(d,p) methods. Computed rate constants from transtion states using Truongs TST The Rate program. Found good agreement with experimental measurements for total and site specific rate constants. Addition to double bonds at terminal sites is barrierless, while addition to internal sites has a barrier of 10-20 kJ/mol using the DFT method. The CCSD(T)/6-311+G(d,p)//MP2/6-311G(d,p) barriers were significantly higher (9-11 kJ/mol for terminal addition and 27-35 kJ/mol for internal addition). Rate constants reported here are using the DFT energetics. """, - history = [ - ("Wed Jul 25 15:04:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003FRA/ALV1392-1399:4"""), - ], ) entry( @@ -28345,9 +27059,6 @@ NOTE Main product channels (adding to terminal carbon) are resonance stabilized radicals. They can be drawn with several Lewis structures. The ones drawn here are with "radical" located on terminal carbon. """, - history = [ - ("Wed Jul 25 15:09:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003FRA/ALV1392-1399:2"""), - ], ) entry( @@ -28421,9 +27132,6 @@ NOTE Main product channels (adding to terminal carbon) are resonance stabilized radicals. They can be drawn with several Lewis structures. The ones drawn here are with "radical" located on terminal carbon. """, - history = [ - ("Wed Jul 25 15:20:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003FRA/ALV1392-1399:5"""), - ], ) entry( @@ -28494,9 +27202,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011862/rk00000001.xml Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Wed Jul 25 18:40:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999CHE/BOZ9731-9769:7"""), - ], ) entry( @@ -28576,9 +27281,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 18:58:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978BAT/ISL931:3"""), - ], ) entry( @@ -28658,9 +27360,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 18:59:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT977:7"""), - ], ) entry( @@ -28734,9 +27433,6 @@ PrIMe Reaction: r00015135 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015135/rk00000004.xml """, - history = [ - ("Wed Jul 25 19:00:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHO/BEN833:4"""), - ], ) entry( @@ -28810,9 +27506,6 @@ PrIMe Reaction: r00015135 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015135/rk00000005.xml """, - history = [ - ("Wed Jul 25 19:01:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:28"""), - ], ) entry( @@ -28886,9 +27579,6 @@ PrIMe Reaction: r00015136 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015136/rk00000002.xml """, - history = [ - ("Wed Jul 25 19:06:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHO/BEN833:5"""), - ], ) entry( @@ -28962,9 +27652,6 @@ PrIMe Reaction: r00015136 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015136/rk00000003.xml """, - history = [ - ("Wed Jul 25 19:07:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:29"""), - ], ) entry( @@ -29044,9 +27731,6 @@ Analytical technique: Gas chromatography Reference reaction: C2H5C(CH3)2O(*) -> (CH3)2CO + *C2H5 """, - history = [ - ("Thu Jul 26 16:39:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978BAT/ISL931:5"""), - ], ) entry( @@ -29125,9 +27809,6 @@ Analytical technique: Gas chromatography Reference reaction: NO + CH3(CH2)2CH(CH3)O -> CH3(CH2)2CH(CH3)ONO """, - history = [ - ("Thu Jul 26 17:29:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986DOB/BER329:1"""), - ], ) entry( @@ -29201,9 +27882,6 @@ PrIMe Reaction: r00016656 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016656/rk00000002.xml """, - history = [ - ("Thu Jul 26 17:32:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HEI177:33"""), - ], ) entry( @@ -29280,9 +27958,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 26 17:33:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986DOB/BER329:2"""), - ], ) entry( @@ -29354,9 +28029,6 @@ Uncertainty: 3.1600001 Bath gas: N2 """, - history = [ - ("Thu Jul 26 17:39:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAL/BAR2483:8"""), - ], ) entry( @@ -29421,9 +28093,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00017011/rk00000001.xml Bath gas: Toluene """, - history = [ - ("Thu Jul 26 17:47:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989BRA/FRA1053-1061:12"""), - ], ) entry( @@ -29488,9 +28157,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00017011/rk00000002.xml Bath gas: N2 """, - history = [ - ("Thu Jul 26 17:48:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989WES/DEA8171-8180:5"""), - ], ) entry( @@ -29555,9 +28221,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00017013/rk00000001.xml Bath gas: Toluene """, - history = [ - ("Thu Jul 26 17:50:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989BRA/FRA1053-1061:13"""), - ], ) entry( @@ -29623,9 +28286,6 @@ PrIMe Reaction: r00017118 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00017118/rk00000001.xml """, - history = [ - ("Thu Jul 26 17:51:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:44"""), - ], ) entry( @@ -29694,9 +28354,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00017118/rk00000002.xml Bath gas: N2 """, - history = [ - ("Thu Jul 26 17:52:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989WES/DEA8171-8180:10"""), - ], ) entry( @@ -29779,9 +28436,6 @@ u""" PrIMe Reaction: r00002223 """, - history = [ - ("Thu Jul 12 21:17:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972KER/PARB:9"""), - ], ) entry( @@ -29868,9 +28522,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:17:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969WAT/ODE4094-4102:2"""), - ], ) entry( @@ -29955,9 +28606,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005635/rk00000001.xml Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 21:18:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:24"""), - ], ) entry( @@ -30044,9 +28692,6 @@ Uncertainty: 3.1600001 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:18:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981BAL/WAL2157:13"""), - ], ) entry( @@ -30134,9 +28779,6 @@ Uncertainty: 3.1600001 Bath gas: N2 """, - history = [ - ("Thu Jul 12 21:37:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981BAL/WAL2157:14"""), - ], ) entry( @@ -30216,9 +28858,6 @@ PrIMe Reaction: r00016227 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016227/rk00000002.xml """, - history = [ - ("Thu Jul 12 21:39:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHO/BEN833:9"""), - ], ) entry( @@ -30299,9 +28938,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:40:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAL/HIS1615:6"""), - ], ) entry( @@ -30383,9 +29019,6 @@ Rate expressions reported are derived from ab initio transition states using QRRK analysis of the chemically activated reaction pathways. We have only abstracted rate expressions from the paper for 1 atm and 300-900 K. For other pressures and at higher temperatures see paper. """, - history = [ - ("Thu Jul 12 21:40:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004SUN/BOZ1694-1711:27"""), - ], ) entry( @@ -30467,9 +29100,6 @@ Rate expressions reported are derived from ab initio transition states using QRRK analysis of the chemically activated reaction pathways. We have only abstracted rate expressions from the paper for 1 atm and 300-900 K. For other pressures and at higher temperatures see paper. """, - history = [ - ("Thu Jul 12 21:40:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004SUN/BOZ1694-1711:28"""), - ], ) entry( @@ -30558,9 +29188,6 @@ Analytical technique: Gas chromatography Reference reaction: iso-C3H7 + iso-C3H7 -> (CH3)2CHCH(CH3)2 """, - history = [ - ("Thu Jul 26 16:31:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995SER/FIS1303-1312:2"""), - ], ) entry( @@ -30634,9 +29261,6 @@ Ab initio study of reaction pathways for C6H4 (phenyl) plus C2H2 (acetylene). Used G2M(CC5) method (see paper for details). Calculated many different reaction pathways and intermediates. Only a few of the more important ones are abstracted here. Rate expressions for different pressures for some of the channels are also given in the paper. See paper for further details. Used NIST ChemRate program to calculated rate expressions from ab initio transition states. In paper also provide DfHo heats of formation for many of the intermediates. """, - history = [ - ("Thu Jul 12 21:37:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003TOK/LIN11397-11408:3"""), - ], ) entry( @@ -30710,9 +29334,6 @@ Ab initio study of reaction pathways for C6H4 (phenyl) plus C2H2 (acetylene). Used G2M(CC5) method (see paper for details). Calculated many different reaction pathways and intermediates. Only a few of the more important ones are abstracted here. Rate expressions for different pressures for some of the channels are also given in the paper. See paper for further details. Used NIST ChemRate program to calculated rate expressions from ab initio transition states. In paper also provide DfHo heats of formation for many of the intermediates. """, - history = [ - ("Thu Jul 26 17:10:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003TOK/LIN11397-11408:13"""), - ], ) entry( @@ -30783,9 +29404,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016187/rk00000001.xml Bath gas: N2 """, - history = [ - ("Thu Jul 26 17:12:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984BRE/LIT1053:5"""), - ], ) entry( @@ -30884,9 +29502,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 21:18:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994SER/NAC227-246:8"""), - ], ) entry( @@ -30986,9 +29601,6 @@ Analytical technique: Mass spectrometry Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 21:19:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1958JAM/STE297-311:1"""), - ], ) entry( @@ -31066,9 +29678,6 @@ Used quantum calculations to compute many, many possible pathways for reactions of Phenyl + Allene, Phenyl + Cyclopropene, and Benzyl + Acetylene. Used B3LYP/6-311+G(d,p) for geometries/frequencies/PES and CCSD(T) or QCISD(T)/6-311G(d,p) for critical energies. RRKM/Master equation methods to calculate rate expressions. Too complicated to abstract all reaction pathways. Article refers reader to companion article by Vereecken et al, JACS 124, 2781 (2002) for more details. Rate expressions for a number of the major reaction pathways are abstracted here from the paper and supplementary material. For more details, see article and companion article. """, - history = [ - ("Thu Jul 12 21:27:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003VER/PEE2807-2817:5"""), - ], ) entry( @@ -31146,9 +29755,6 @@ Used quantum calculations to compute many, many possible pathways for reactions of Phenyl + Allene, Phenyl + Cyclopropene, and Benzyl + Acetylene. Used B3LYP/6-311+G(d,p) for geometries/frequencies/PES and CCSD(T) or QCISD(T)/6-311G(d,p) for critical energies. RRKM/Master equation methods to calculate rate expressions. Too complicated to abstract all reaction pathways. Article refers reader to companion article by Vereecken et al, JACS 124, 2781 (2002) for more details. Rate expressions for a number of the major reaction pathways are abstracted here from the paper and supplementary material. For more details, see article and companion article. """, - history = [ - ("Wed Jul 25 15:49:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003VER/PEE2807-2817:10"""), - ], ) entry( @@ -31226,9 +29832,6 @@ Used quantum calculations to compute many, many possible pathways for reactions of Phenyl + Allene, Phenyl + Cyclopropene, and Benzyl + Acetylene. Used B3LYP/6-311+G(d,p) for geometries/frequencies/PES and CCSD(T) or QCISD(T)/6-311G(d,p) for critical energies. RRKM/Master equation methods to calculate rate expressions. Too complicated to abstract all reaction pathways. Article refers reader to companion article by Vereecken et al, JACS 124, 2781 (2002) for more details. Rate expressions for a number of the major reaction pathways are abstracted here from the paper and supplementary material. For more details, see article and companion article. """, - history = [ - ("Wed Jul 25 15:51:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003VER/PEE2807-2817:8"""), - ], ) entry( @@ -31310,9 +29913,6 @@ PrIMe Reaction: r00016835 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016835/rk00000001.xml """, - history = [ - ("Thu Jul 12 21:40:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004FAS/CAV3829-3843:13"""), - ], ) entry( @@ -31399,9 +29999,6 @@ Rate expressions derived from density functional theory (DFT) quantum calculations of transition states, and reactants and products. Transition state theory and QRRK methods were used to provide rate expressions bases on the calculated transition states. The geometries and energies of the molecules and transition states were calculated at the B3LYP/6-31G(d,p) level. """, - history = [ - ("Thu Jul 12 21:40:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004CAV/FAS705-720:20"""), - ], ) entry( @@ -31483,9 +30080,6 @@ PrIMe Reaction: r00016835 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016835/rk00000001.xml """, - history = [ - ("Thu Jul 12 21:40:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004FAS/CAV3829-3843:14"""), - ], ) entry( @@ -31573,9 +30167,6 @@ Rate expressions based on ab inito transition states using G2MP2//B3LYP/6-31G(d,p) method. Also computed B3LYP/6-31G(d,p) energies (not as good). Rate expressions computed using conventional transition state theory or QRRK methods. Treated hindered rotors. All rate expressions abstracted from paper, including those using different assumptions for stabilization of C10H11 intermediates. See paper for more discussion. """, - history = [ - ("Wed Jul 25 17:46:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004FAS/CAV3829-3843:36"""), - ], ) entry( @@ -31659,9 +30250,6 @@ Rate expressions based on ab inito transition states using G2MP2//B3LYP/6-31G(d,p) method. Also computed B3LYP/6-31G(d,p) energies (not as good). Rate expressions computed using conventional transition state theory or QRRK methods. Treated hindered rotors. All rate expressions abstracted from paper, including those using different assumptions for stabilization of C10H11 intermediates. See paper for more discussion. """, - history = [ - ("Wed Jul 25 18:04:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004FAS/CAV3829-3843:2"""), - ], ) entry( @@ -31745,9 +30333,6 @@ Rate expressions based on ab inito transition states using G2MP2//B3LYP/6-31G(d,p) method. Also computed B3LYP/6-31G(d,p) energies (not as good). Rate expressions computed using conventional transition state theory or QRRK methods. Treated hindered rotors. All rate expressions abstracted from paper, including those using different assumptions for stabilization of C10H11 intermediates. See paper for more discussion. """, - history = [ - ("Thu Jul 26 17:06:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004FAS/CAV3829-3843:10"""), - ], ) entry( @@ -31831,8 +30416,5 @@ Rate expressions based on ab inito transition states using G2MP2//B3LYP/6-31G(d,p) method. Also computed B3LYP/6-31G(d,p) energies (not as good). Rate expressions computed using conventional transition state theory or QRRK methods. Treated hindered rotors. All rate expressions abstracted from paper, including those using different assumptions for stabilization of C10H11 intermediates. See paper for more discussion. """, - history = [ - ("Thu Jul 26 17:09:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004FAS/CAV3829-3843:9"""), - ], ) diff --git a/input/kinetics/families/R_Addition_MultipleBond/depository.py b/input/kinetics/families/R_Addition_MultipleBond/depository.py index ae03bbc3ef..33ca67ee8b 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/depository.py +++ b/input/kinetics/families/R_Addition_MultipleBond/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index 6ea7ab734c..d27f4700c5 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -7,7 +7,7 @@ """ -template(reactants=["XZ", "Y_rad_birad_trirad_quadrad"], products=["YXZ."], ownReverse=False) +template(reactants=["R_R", "YJ"], products=["RJ_R_Y"], ownReverse=False) reverse = "Beta_Scission" @@ -20,5206 +20,20829 @@ entry( index = 1, - label = "XZ", - group = "OR{CZ, SZ, OCO, OCddO, OSi, OSiddO, Od_N, N_R}", + label = "R_R", + group = "OR{Cd_R, Ct_R, Od_R, Sd_R, Nd_R, Nt_R}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 2, - label = "Y_rad_birad_trirad_quadrad", - group = "OR{Y_rad, Y_birad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_1centerquadrad}", + label = "YJ", + group = "OR{HJ, CJ, OJ, SJ, NJ, Y_1centerbirad, Y_1centertrirad, Y_1centerquadrad}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) - + entry( index = 3, - label = "CZ", + label = "Cd_R", group = """ -1 *1 {Cd,Cdd,Ct,CO,CS} 0 {2,{D,T}} -2 *2 {Cd,Cdd,Ct,Od,Sd,Sid,Sidd,Sit,N} 0 {1,{D,T}} +1 *1 C 0 {2,D} +2 *2 R 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 4, - label = "Cd_Cd", + label = "Cdd_Od", group = """ -1 *1 Cd 0 {2,D} -2 *2 Cd 0 {1,D} +1 *1 Cdd 0 {2,D} +2 *2 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 5, - label = "Cd/H2", + label = "CO2", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Od 0 {1,D} +3 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 6, - label = "Cd/H2_Cd/H2", + label = "Ck_O", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Od 0 {1,D} +3 C 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 7, - label = "Cd/H2_Cd/H/NonDe", + label = "C=S_O", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Od 0 {1,D} +3 S 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 8, - label = "Cd/H2_Cd/H/OneDe", + label = "CO_O", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 CO 0 {2,D} +2 *2 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 9, - label = "Cd/H2_Cd/NonDe2", + label = "CO/H2_O", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 10, - label = "Cd/H2_Cd/NonDe/OneDe", + label = "CO/H/Nd_O", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 11, - label = "Cd/H2_Cd/TwoDe", + label = "CO/H/Cs", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 12, - label = "Cd/H/NonDe", + label = "CO/H/De_O", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 13, - label = "Cd/H/NonDe_Cd/H2", + label = "CO/Nd2_O", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 14, - label = "Cd/H/NonDe_Cd/H/NonDe", + label = "CO/Nd/De_O", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 15, - label = "Cd/H/Os_Cd/H/Cs", + label = "CO/De2_O", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 H 0 {2,S} -6 Cs 0 {2,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 16, - label = "Cd/H/NonDe_Cd/H/OneDe", + label = "Cdd_Sd", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Sd 0 {1,D} +3 R 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 17, - label = "Cd/H/NonDe_Cd/NonDe2", + label = "Cdd-Sd_Sd", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Sd 0 {1,D} +3 Sd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 18, - label = "Cd/H/NonDe_Cd/NonDe/OneDe", + label = "Cds_Cdd", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} +3 R {0,1,2S,2T} {1,S} +4 R {0,1,2S,2T} {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 19, - label = "Cd/H/NonDe_Cd/TwoDe", + label = "Cds_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 R {0,1,2S,2T} {1,S} +4 R {0,1,2S,2T} {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 20, - label = "Cd/H/OneDe", + label = "Cds-HH_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 21, - label = "Cd/H/OneDe_Cd/H2", + label = "Cds-CsH_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 22, - label = "Cd/H/OneDe_Cd/H/NonDe", + label = "Cds-CsCs_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 23, - label = "Cd/H/OneDe_Cd/H/OneDe", + label = "Cds-OneDeH_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 24, - label = "Cd/H/OneDe_Cd/NonDe2", + label = "Cds-CtH_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 25, - label = "Cd/H/OneDe_Cd/NonDe/OneDe", + label = "Cds-CbH_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 26, - label = "Cd/H/OneDe_Cd/TwoDe", + label = "Cds-COH_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 27, - label = "Cd/NonDe2", + label = "Cds-CdH_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 28, - label = "Cd/NonDe2_Cd/H2", + label = "Cds-C=SH_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 29, - label = "Cd/NonDe2_Cd/H/NonDe", + label = "Cds-OneDeCs_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 30, - label = "Cd/NonDe2_Cd/H/OneDe", + label = "Cds-CtCs_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 31, - label = "Cd/NonDe2_Cd/NonDe2", + label = "Cds-CbCs_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 32, - label = "Cd/NonDe2_Cd/NonDe/OneDe", + label = "Cds-COCs_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 33, - label = "Cd/NonDe2_Cd/TwoDe", + label = "Cds-CdCs_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 34, - label = "Cd/NonDe/OneDe", + label = "Cds-C=SCs_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 35, - label = "Cd/NonDe/OneDe_Cd/H2", + label = "Cds-TwoDe_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 36, - label = "Cd/NonDe/OneDe_Cd/H/NonDe", + label = "Cds-CtCt_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 37, - label = "Cd/NonDe/OneDe_Cd/H/OneDe", + label = "Cds-CtCb_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Ct 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 38, - label = "Cd/NonDe/OneDe_Cd/NonDe2", + label = "Cds-CtCO_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Ct 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 39, - label = "Cd/NonDe/OneDe_Cd/NonDe/OneDe", + label = "Cds-CbCb_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 40, - label = "Cd/NonDe/OneDe_Cd/TwoDe", + label = "Cds-CbCO_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cb 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 41, - label = "Cd/TwoDe", + label = "Cds-COCO_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 42, - label = "Cd/TwoDe_Cd/H2", + label = "Cds-CdCt_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 43, - label = "Cd/TwoDe_Cd/H/NonDe", + label = "Cds-CdCb_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 44, - label = "Cd/TwoDe_Cd/H/OneDe", + label = "Cds-CdCO_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 CO 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 45, - label = "Cd/TwoDe_Cd/NonDe2", + label = "Cds-CtC=S_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 46, - label = "Cd/TwoDe_Cd/NonDe/OneDe", + label = "Cds-CbC=S_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 47, - label = "Cd/TwoDe_Cd/TwoDe", + label = "Cds-COC=S_Ca", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 48, - label = "Cd_Cdd", + label = "Cds-CdCd_Ca", group = """ -1 *1 Cd 0 {2,D} -2 *2 Cdd 0 {1,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 49, - label = "Cd_Ca", + label = "Cds-CdC=S_Ca", group = """ -1 *1 Cd 0 {2,D} -2 *2 Cdd 0 {1,D} {3,D} -3 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} +7 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 50, - label = "Cd/H2_Ca", + label = "Cds-C=SC=S_Ca", group = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 C 0 {2,D} +6 Sd 0 {3,D} +7 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 51, - label = "Cd/H/NonDe_Ca", + label = "Cds_Ck", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 R {0,1,2S,2T} {1,S} +4 R {0,1,2S,2T} {1,S} +5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 52, - label = "Cd/H/OneDe_Ca", + label = "Cds-HH_Ck", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 53, - label = "Cd/NonDe2_Ca", + label = "Cds-CsH_Ck", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 54, - label = "Cd/NonDe/OneDe_Ca", + label = "Cds-CsCs_Ck", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 55, - label = "Cd/TwoDe_Ca", + label = "Cds-OneDeH_Ck", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 56, - label = "Cd_Ck", + label = "Cds-OneDeCs_Ck", group = """ -1 *1 Cd 0 {2,D} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 57, - label = "Cd/H2_Ck", + label = "Cds-TwoDe_Ck", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 58, - label = "Cd/H/NonDe_Ck", + label = "Cdd_Cds", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 Od 0 {2,D} +1 *1 Cdd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 59, - label = "Cd/H/OneDe_Ck", + label = "Ca_Cds", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 Od 0 {2,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 60, - label = "Cd/NonDe2_Ck", + label = "Ca_Cds-HH", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 Od 0 {2,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 61, - label = "Cd/NonDe/OneDe_Ck", + label = "Ca_Cds-CsH", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 Od 0 {2,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 62, - label = "Cd/TwoDe_Ck", + label = "Ca_Cds-CsCs", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 Od 0 {2,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 63, - label = "Cdd_Cd", + label = "Ca_Cds-OneDeH", group = """ -1 *1 Cdd 0 {2,D} -2 *2 Cd 0 {1,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 64, - label = "Ca_Cd", + label = "Ca_Cds-CtH", group = """ 1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} 3 C 0 {1,D} +4 Ct 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 65, - label = "Ca_Cd/H2", + label = "Ca_Cds-CbH", group = """ 1 *1 Cdd 0 {2,D} {3,D} 2 *2 Cd 0 {1,D} {4,S} {5,S} 3 C 0 {1,D} -4 H 0 {2,S} +4 Cb 0 {2,S} 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 66, - label = "Ca_Cd/H/NonDe", + label = "Ca_Cds-COH", group = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 H 0 {2,S} -5 {Cs,O,S} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 CO 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 67, - label = "Ca_Cd/H/OneDe", + label = "Ca_Cds-CdH", group = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 68, - label = "Ca_Cd/NonDe2", + label = "Ca_Cds-C=SH", group = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 {Cs,O,S} 0 {2,S} -5 {Cs,O,S} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 69, - label = "Ca_Cd/NonDe/OneDe", + label = "Ca_Cds-OneDeCs", group = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 {Cs,O,S} 0 {2,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 70, - label = "Ca_Cd/TwoDe", + label = "Ca_Cds-CtCs", group = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 {Cd,Ct,Cb,CO,CS} 0 {2,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 71, - label = "Ck_Cd", + label = "Ca_Cds-CbCs", group = """ 1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} -3 Od 0 {1,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 72, - label = "Ck_Cd/H2", + label = "Ca_Cds-COCs", group = """ 1 *1 Cdd 0 {2,D} {3,D} 2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 H 0 {2,S} -5 H 0 {2,S} +3 C 0 {1,D} +4 CO 0 {2,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 73, - label = "Ck_Cd/H/NonDe", + label = "Ca_Cds-CdCs", group = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 H 0 {2,S} -5 {Cs,O,S} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 74, - label = "Ck_Cd/H/OneDe", + label = "Ca_Cds-C=SCs", group = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 75, - label = "Ck_Cd/NonDe2", + label = "Ca_Cds-TwoDe", group = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 {Cs,O,S} 0 {2,S} -5 {Cs,O,S} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 76, - label = "Ck_Cd/NonDe/OneDe", + label = "Ca_Cds-CtCt", group = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 {Cs,O,S} 0 {2,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Ct 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 77, - label = "Ck_Cd/TwoDe", + label = "Ca_Cds-CtCb", group = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 {Cd,Ct,Cb,CO,CS} 0 {2,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Cb 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 78, - label = "Cdd_Cdd", + label = "Ca_Cds-CtCO", group = """ -1 *1 Cdd 0 {2,D} -2 *2 Cdd 0 {1,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 CO 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 79, - label = "Ca_Ca", + label = "Ca_Cds-CbCb", group = """ 1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cdd 0 {1,D} {4,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} 3 C 0 {1,D} -4 C 0 {2,D} +4 Cb 0 {2,S} +5 Cb 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 80, - label = "Ck_Ck", + label = "Ca_Cds-CbCO", group = """ 1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cdd 0 {1,D} {4,D} -3 Od 0 {1,D} -4 Od 0 {2,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 CO 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 81, - label = "Ca_Ck", + label = "Ca_Cds-COCO", group = """ 1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cdd 0 {1,D} {4,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} 3 C 0 {1,D} -4 Od 0 {2,D} +4 CO 0 {2,S} +5 CO 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 82, - label = "Ck_Ca", + label = "Ca_Cds-CdCt", group = """ 1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cdd 0 {1,D} {4,D} -3 Od 0 {1,D} -4 C 0 {2,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Ct 0 {2,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 83, - label = "Cdd_Sd", + label = "Ca_Cds-CdCb", group = """ -1 *1 Cdd 0 {2,D} -2 *2 Sd 0 {1,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cb 0 {2,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 84, - label = "CS2", + label = "Ca_Cds-CdCO", group = """ 1 *1 Cdd 0 {2,D} {3,D} -2 *2 Sd 0 {1,D} -3 Sd 0 {1,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 CO 0 {2,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 85, - label = "CS_O", + label = "Ca_Cds-CtC=S", group = """ 1 *1 Cdd 0 {2,D} {3,D} -2 *2 Sd 0 {1,D} -3 Od 0 {1,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 86, - label = "CO_O", + label = "Ca_Cds-CbC=S", group = """ -1 *1 CO 0 {2,D} -2 *2 Od 0 {1,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 87, - label = "CO/H2_O", + label = "Ca_Cds-COC=S", group = """ -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 CO 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 88, - label = "CO/H/NonDe_O", + label = "Ca_Cds-CdCd", group = """ -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 89, - label = "CO/H/OneDe_O", + label = "Ca_Cds-CdC=S", group = """ -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {7,D} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} +7 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 90, - label = "CO/NonDe2_O", + label = "Ca_Cds-C=SC=S", group = """ -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 Sd 0 {4,D} +7 Sd 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 91, - label = "CO/NonDe/OneDe_O", + label = "Ck_Cds", group = """ -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 92, - label = "CO/TwoDe_O", + label = "Ck_Cds-HH", group = """ -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 93, - label = "CS_S", + label = "Ck_Cds-CsH", group = """ -1 *1 Cd 0 {2,D} -2 *2 Sd 0 {1,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 94, - label = "CS/H2_S", + label = "Ck_Cds-CsCs", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 95, - label = "CS/H/NonDe_S", + label = "Ck_Cds-OneDeH", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 96, - label = "CS/H/Cs_S", + label = "Ck_Cds-CtH", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 97, - label = "CS/H/Os_S", + label = "Ck_Cds-CbH", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 O 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 98, - label = "CS/H/Ss_S", + label = "Ck_Cds-COH", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 S 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 99, - label = "CS/H/OneDe_S", + label = "Ck_Cds-CdH", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 100, - label = "CS/NonDe2_S", + label = "Ck_Cds-C=SH", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 101, - label = "CS/CsCs_S", + label = "Ck_Cds-OneDeCs", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 102, - label = "CS/CsOs_S", + label = "Ck_Cds-CtCs", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 Cs 0 {1,S} -4 O 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 103, - label = "CS/CsSs_S", + label = "Ck_Cds-CbCs", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 Cs 0 {1,S} -4 S 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 104, - label = "CS/NonDe/OneDe_S", + label = "Ck_Cds-COCs", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 105, - label = "CS/TwoDe_S", + label = "Ck_Cds-CdCs", group = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 106, - label = "Ct_Ct", + label = "Ck_Cds-C=SCs", group = """ -1 *1 Ct 0 {2,T} -2 *2 Ct 0 {1,T} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 107, - label = "Ct/H_Ct/H", + label = "Ck_Cds-TwoDe", group = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 108, - label = "Ct/H_Ct/NonDe", + label = "Ck_Cds-CtCt", group = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Ct 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 109, - label = "Ct/H_Ct/OneDe", + label = "Ck_Cds-CtCb", group = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Cb 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 110, - label = "Ct/NonDe_Ct/H", + label = "Ck_Cds-CtCO", group = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cs,O,S} 0 {1,S} -4 H 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 CO 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 111, - label = "Ct/NonDe_Ct/NonDe", + label = "Ck_Cds-CbCb", group = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 Cb 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 112, - label = "Ct/NonDe_Ct/OneDe", + label = "Ck_Cds-CbCO", group = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 CO 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 113, - label = "Ct/OneDe_Ct/H", + label = "Ck_Cds-COCO", group = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 H 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 CO 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 114, - label = "Ct/OneDe_Ct/NonDe", + label = "Ck_Cds-CdCt", group = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cs,O,S} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Ct 0 {2,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 115, - label = "Ct/OneDe_Ct/OneDe", + label = "Ck_Cds-CdCb", group = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cb 0 {2,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 116, - label = "Cdd_Od", + label = "Ck_Cds-CdCO", group = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Od 0 {1,D} -3 {C,Od} 0 {1,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 CO 0 {2,S} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 117, - label = "CO2", + label = "Ck_Cds-CtC=S", group = """ 1 *1 Cdd 0 {2,D} {3,D} -2 *2 Od 0 {1,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} 3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 118, - label = "Ck_O", + label = "Ck_Cds-CbC=S", group = """ 1 *1 Cdd 0 {2,D} {3,D} -2 *2 Od 0 {1,D} -3 C 0 {1,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 119, - label = "OCO", + label = "Ck_Cds-COC=S", group = """ -1 *1 Od 0 {2,D} -2 *2 CO 0 {1,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 120, - label = "OSi", + label = "Ck_Cds-CdCd", group = """ -1 *1 Od 0 {2,D} -2 *2 Si 0 {1,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 121, - label = "SZ", + label = "Ck_Cds-CdC=S", group = """ -1 *1 Sd 0 {2,D} -2 *2 R 0 {1,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {7,D} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} +7 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 122, - label = "Sd_Cdd", + label = "Ck_Cds-C=SC=S", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cdd 0 {1,D} {3,D} -3 R 0 {2,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 Sd 0 {4,D} +7 Sd 0 {5,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 123, - label = "Sd_Cdd/Sd", + label = "Cdd_Cdd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cdd 0 {1,D} {3,D} -3 Sd 0 {2,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cdd 0 {1,D} {4,D} +3 R 0 {1,D} +4 R 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 124, - label = "Sd_Cdd/Od", + label = "Ca_Ca", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cdd 0 {1,D} {4,D} +3 C 0 {1,D} +4 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 125, - label = "Sd_Cds", + label = "Ck_Ck", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 R 0 {2,S} -4 R 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cdd 0 {1,D} {4,D} +3 Od 0 {1,D} +4 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 126, - label = "Sd_Cds/H2", + label = "Ca_Ck", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cdd 0 {1,D} {4,D} +3 C 0 {1,D} +4 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 127, - label = "Sd_Cds/H/NonDe", + label = "Ck_Ca", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O,S} 0 {2,S} -4 H 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cdd 0 {1,D} {4,D} +3 Od 0 {1,D} +4 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 128, - label = "Sd_Cds/NonDe2", + label = "Cds_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O,S} 0 {2,S} -4 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 R {0,1,2S,2T} {1,S} +4 R {0,1,2S,2T} {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 129, - label = "Sd_Cds/CsO", + label = "Cds-HH_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cs 0 {2,S} -4 O 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 130, - label = "Sd_Cds/H/OneDe", + label = "Cds-CsH_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 {Cd,Ct,Cb,CO,CS} 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 131, - label = "Sd_Cds/H/Ct", + label = "Cds-CsCs_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Ct 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 132, - label = "Sd_Cds/H/Cb", + label = "Cds-OsH_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cb 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Os 0 {1,S} +4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 133, - label = "Sd_Cds/H/CO", + label = "Cds-OsCs_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 CO 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Os 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 134, - label = "Sd_Cds/H/Cd", + label = "Cds-SsH_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {5,D} -4 H 0 {2,S} -5 C 0 {3,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ss 0 {1,S} +4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 135, - label = "Sd_Cds/H/CS", + label = "Cds-SsCs_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {5,D} -4 H 0 {2,S} -5 Sd 0 {3,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ss 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 136, - label = "Sd_Cds/NonDe/OneDe", + label = "Cds-OneDeH_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 {Cd,Ct,Cb,CO,CS} 0 {2,S} -4 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 137, - label = "Sd_Cds/NonDe/Ct", + label = "Cds-CtH_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Ct 0 {2,S} -4 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 138, - label = "Sd_Cds/NonDe/Cb", + label = "Cds-CbH_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cb 0 {2,S} -4 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 139, - label = "Sd_Cds/NonDe/CO", + label = "Cds-COH_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 CO 0 {2,S} -4 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 140, - label = "Sd_Cds/NonDe/Cd", + label = "Cds-CdH_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {5,D} -4 {Cs,O,S} 0 {2,S} -5 C 0 {3,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 141, - label = "Sd_Cds/NonDe/CS", + label = "Cds-C=SH_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {5,D} -4 {Cs,O,S} 0 {2,S} -5 Sd 0 {3,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 142, - label = "Sd_Cds/TwoDe", + label = "Cds-OneDeCs_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 {Cd,Ct,Cb,CO,CS} 0 {2,S} -4 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 143, - label = "Sd_Cds/CtCt", + label = "Cds-CtCs_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Ct 0 {2,S} -4 Ct 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 144, - label = "Sd_Cds/CtCb", + label = "Cds-CbCs_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Ct 0 {2,S} -4 Cb 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 145, - label = "Sd_Cds/CtCO", + label = "Cds-COCs_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Ct 0 {2,S} -4 CO 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 146, - label = "Sd_Cds/CbCb", + label = "Cds-CdCs_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cb 0 {2,S} -4 Cb 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 147, - label = "Sd_Cds/CbCO", + label = "Cds-C=SCs_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cb 0 {2,S} -4 CO 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 148, - label = "Sd_Cds/COCO", + label = "Cds-TwoDe_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 CO 0 {2,S} -4 CO 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 149, - label = "Sd_Cds/CdCt", + label = "Cds-CtCt_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {5,D} -4 Ct 0 {2,S} -5 C 0 {3,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 150, - label = "Sd_Cds/CtCS", + label = "Cds-CtCb_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Ct 0 {2,S} -4 Cd 0 {2,S} {5,D} -5 Sd 0 {4,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 151, - label = "Sd_Cds/CdCb", + label = "Cds-CtCO_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {5,D} -4 Cb 0 {2,S} -5 C 0 {3,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 152, - label = "Sd_Cds/CbCS", + label = "Cds-CbCb_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cb 0 {2,S} -4 Cd 0 {2,S} {5,D} -5 Sd 0 {4,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 153, - label = "Sd_Cds/CdCO", + label = "Cds-CbCO_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {5,D} -4 CO 0 {2,S} -5 C 0 {3,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 154, - label = "Sd_Cds/COCS", + label = "Cds-COCO_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 CO 0 {2,S} -4 Cd 0 {2,S} {5,D} -5 Sd 0 {4,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 155, - label = "Sd_Cds/CdCd", + label = "Cds-CdCt_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {5,D} -4 Cd 0 {2,S} {6,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {1,S} 5 C 0 {3,D} -6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 156, - label = "Sd_Cds/CdCS", + label = "Cds-CdCb_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {6,D} -4 Cd 0 {2,S} {5,D} -5 Sd 0 {4,D} -6 C 0 {3,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cb 0 {1,S} +5 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 157, - label = "Sd_Cds/CSCS", + label = "Cds-CdCO_Sd", group = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {5,D} -4 Cd 0 {2,S} {6,D} -5 Sd 0 {3,D} -6 Sd 0 {4,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 CO 0 {1,S} +5 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 158, - label = "OCddO", + label = "Cds-CtC=S_Sd", group = """ -1 *1 Od 0 {2,D} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 159, - label = "OSiddO", + label = "Cds-CbC=S_Sd", group = """ -1 *1 Od 0 {2,D} -2 *2 Sidd 0 {1,D} {3,D} -3 Od 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 160, - label = "H_rad", + label = "Cds-COC=S_Sd", group = """ -1 *3 H 1 +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 161, - label = "Ct_rad", + label = "Cds-CdCd_Sd", group = """ -1 *3 Ct 1 {2,T} -2 {Ct,N3t} 0 {1,T} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 162, - label = "O_rad", + label = "Cds-CdC=S_Sd", group = """ -1 *3 O 1 {2,S} -2 R 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 163, - label = "O_pri_rad", + label = "Cds-C=SC=S_Sd", group = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {1,S} {6,D} +5 Sd 0 {3,D} +6 Sd 0 {4,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 164, - label = "O_sec_rad", + label = "Cds_Cds", group = """ -1 *3 O 1 {2,S} -2 R!H 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 R {0,1,2S,2T} {1,S} +4 R {0,1,2S,2T} {1,S} +5 R 0 {2,S} +6 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 165, - label = "O_rad/NonDe", + label = "Cds-HH_Cds", group = """ -1 *3 O 1 {2,S} -2 {Cs,O,S} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 166, - label = "O_rad/NonDeO", + label = "Cds-HH_Cds-HH", group = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 167, - label = "O_rad/NonDeC", + label = "Cds-HH_Cds-CsH", group = """ -1 *3 O 1 {2,S} -2 Cs 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 168, - label = "O_rad/OneDe", + label = "Cds-HH_Cds-Cs\Os/H", group = """ -1 *3 O 1 {2,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} {7,S} +6 H 0 {2,S} +7 Os 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 169, - label = "S_rad", + label = "Cds-HH_Cds-Cs\H3/H", group = """ -1 *3 Ss 1 {2,S} -2 R 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} {7,S} {8,S} {9,S} +6 H 0 {2,S} +7 H 0 {5,S} +8 H 0 {5,S} +9 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 170, - label = "S_pri_rad", + label = "Cds-HH_Cds-CsCs", group = """ -1 *3 Ss 1 {2,S} -2 H 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 171, + label = "Cds-HH_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 172, + label = "Cds-HH_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 173, + label = "Cds-HH_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 174, + label = "Cds-HH_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 175, + label = "Cds-HH_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 176, + label = "Cds-HH_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 177, + label = "Cds-HH_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 178, + label = "Cds-HH_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 179, + label = "Cds-HH_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 180, + label = "Cds-HH_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 181, + label = "Cds-HH_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 182, + label = "Cds-HH_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 183, + label = "Cds-HH_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 184, + label = "Cds-HH_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 185, + label = "Cds-HH_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 186, + label = "Cds-HH_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 187, + label = "Cds-HH_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 188, + label = "Cds-HH_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 189, + label = "Cds-HH_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 190, + label = "Cds-HH_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 191, + label = "Cds-HH_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 192, + label = "Cds-HH_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 193, + label = "Cds-HH_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 194, + label = "Cds-HH_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 195, + label = "Cds-HH_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 196, + label = "Cds-HH_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 197, + label = "Cds-HH_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 198, + label = "Cds-HH_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 199, + label = "Cds-HH_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 200, + label = "Cds-HH_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 201, + label = "Cds-HH_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 202, + label = "Cds-HH_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 203, + label = "Cds-HH_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 204, + label = "Cds-HH_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 205, + label = "Cds-HH_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 206, + label = "Cds-HH_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 207, + label = "Cds-HH_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 208, + label = "Cds-HH_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 209, + label = "Cds-HH_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 210, + label = "Cds-HH_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 211, + label = "Cds-HH_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 212, + label = "Cds-HH_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 213, + label = "Cds-HH_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 214, + label = "Cds-HH_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 215, + label = "Cds-HH_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 216, + label = "Cds-HH_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 217, + label = "Cds-HH_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 218, + label = "Cds-HH_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 219, + label = "Cds-CsH_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 220, + label = "Cds-CsH_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 221, + label = "Cds-Cs\Os/H_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Os 0 {3,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 222, + label = "Cds-CsH_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 223, + label = "Cds-CsH_Cds-CsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 224, + label = "Cds-CsH_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 225, + label = "Cds-CsH_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 226, + label = "Cds-CsH_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 227, + label = "Cds-CsH_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 228, + label = "Cds-CsH_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 229, + label = "Cds-CsH_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 230, + label = "Cds-CsH_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 231, + label = "Cds-CsH_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 232, + label = "Cds-CsH_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 233, + label = "Cds-CsH_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 234, + label = "Cds-CsH_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 235, + label = "Cds-CsH_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 236, + label = "Cds-CsH_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 237, + label = "Cds-CsH_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 238, + label = "Cds-CsH_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 239, + label = "Cds-CsH_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 240, + label = "Cds-CsH_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 241, + label = "Cds-CsH_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 242, + label = "Cds-CsH_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 243, + label = "Cds-CsH_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 244, + label = "Cds-CsH_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 245, + label = "Cds-CsH_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 246, + label = "Cds-CsH_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 247, + label = "Cds-CsH_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 248, + label = "Cds-CsH_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 249, + label = "Cds-CsH_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 250, + label = "Cds-CsH_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 251, + label = "Cds-CsH_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 252, + label = "Cds-CsH_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 253, + label = "Cds-CsH_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 254, + label = "Cds-CsH_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 255, + label = "Cds-CsH_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 256, + label = "Cds-CsH_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 257, + label = "Cds-CsH_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 258, + label = "Cds-CsH_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 259, + label = "Cds-CsH_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 260, + label = "Cds-CsH_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 261, + label = "Cds-CsH_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 262, + label = "Cds-CsH_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 263, + label = "Cds-CsH_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 264, + label = "Cds-CsH_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 265, + label = "Cds-CsH_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 266, + label = "Cds-CsH_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 267, + label = "Cds-CsH_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 268, + label = "Cds-CsH_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 269, + label = "Cds-CsH_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 270, + label = "Cds-CsH_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 271, + label = "Cds-CsH_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 272, + label = "Cds-CsCs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 273, + label = "Cds-CsCs_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 274, + label = "Cds-CsCs_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 275, + label = "Cds-CsCs_Cds-CsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 276, + label = "Cds-CsCs_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 277, + label = "Cds-CsCs_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 278, + label = "Cds-CsCs_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 279, + label = "Cds-CsCs_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 280, + label = "Cds-CsCs_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 281, + label = "Cds-CsCs_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 282, + label = "Cds-CsCs_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 283, + label = "Cds-CsCs_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 284, + label = "Cds-CsCs_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 285, + label = "Cds-CsCs_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 286, + label = "Cds-CsCs_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 287, + label = "Cds-CsCs_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 288, + label = "Cds-CsCs_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 289, + label = "Cds-CsCs_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 290, + label = "Cds-CsCs_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 291, + label = "Cds-CsCs_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 292, + label = "Cds-CsCs_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 293, + label = "Cds-CsCs_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 294, + label = "Cds-CsCs_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 295, + label = "Cds-CsCs_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 296, + label = "Cds-CsCs_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 297, + label = "Cds-CsCs_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 298, + label = "Cds-CsCs_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 299, + label = "Cds-CsCs_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 300, + label = "Cds-CsCs_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 301, + label = "Cds-CsCs_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 302, + label = "Cds-CsCs_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 303, + label = "Cds-CsCs_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 304, + label = "Cds-CsCs_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 305, + label = "Cds-CsCs_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 306, + label = "Cds-CsCs_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 307, + label = "Cds-CsCs_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 308, + label = "Cds-CsCs_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 309, + label = "Cds-CsCs_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 310, + label = "Cds-CsCs_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 311, + label = "Cds-CsCs_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 312, + label = "Cds-CsCs_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 313, + label = "Cds-CsCs_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 314, + label = "Cds-CsCs_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 315, + label = "Cds-CsCs_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 316, + label = "Cds-CsCs_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 317, + label = "Cds-CsCs_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 318, + label = "Cds-CsCs_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 319, + label = "Cds-CsCs_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 320, + label = "Cds-CsCs_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 321, + label = "Cds-CsCs_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 322, + label = "Cds-CsCs_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 323, + label = "Cds-CsCs_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 324, + label = "Cds-SsH_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 325, + label = "Cds-SsCs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 326, + label = "Cds-SsSs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 327, + label = "Cds-OsH_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 328, + label = "Cds-OsH_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 329, + label = "Cds-OsCs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 330, + label = "Cds-OsOs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 331, + label = "Cds-OsSs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 332, + label = "Cds-OneDe_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 R 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 333, + label = "Cds-OneDeH_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 334, + label = "Cds-CtH_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 335, + label = "Cds-CtH_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 336, + label = "Cds-CtH_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 337, + label = "Cds-CtH_Cds-CsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 338, + label = "Cds-CtH_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 339, + label = "Cds-CtH_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 340, + label = "Cds-CtH_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 341, + label = "Cds-CtH_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 342, + label = "Cds-CtH_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 343, + label = "Cds-CtH_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 344, + label = "Cds-CtH_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 345, + label = "Cds-CtH_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 346, + label = "Cds-CtH_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 347, + label = "Cds-CtH_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 348, + label = "Cds-CtH_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 349, + label = "Cds-CtH_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 350, + label = "Cds-CtH_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 351, + label = "Cds-CtH_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 352, + label = "Cds-CtH_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 353, + label = "Cds-CtH_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 354, + label = "Cds-CtH_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 355, + label = "Cds-CtH_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 356, + label = "Cds-CtH_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 357, + label = "Cds-CtH_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 358, + label = "Cds-CtH_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 359, + label = "Cds-CtH_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 360, + label = "Cds-CtH_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 361, + label = "Cds-CtH_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 362, + label = "Cds-CtH_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 363, + label = "Cds-CtH_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 364, + label = "Cds-CtH_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 365, + label = "Cds-CtH_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 366, + label = "Cds-CtH_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 367, + label = "Cds-CtH_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 368, + label = "Cds-CtH_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 369, + label = "Cds-CtH_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 370, + label = "Cds-CtH_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 371, + label = "Cds-CtH_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 372, + label = "Cds-CtH_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 373, + label = "Cds-CtH_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 374, + label = "Cds-CtH_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 375, + label = "Cds-CtH_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 376, + label = "Cds-CtH_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 377, + label = "Cds-CtH_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 378, + label = "Cds-CtH_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 379, + label = "Cds-CtH_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 380, + label = "Cds-CtH_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 381, + label = "Cds-CtH_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 382, + label = "Cds-CtH_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 383, + label = "Cds-CtH_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 384, + label = "Cds-CtH_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 385, + label = "Cds-CtH_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 386, + label = "Cds-CbH_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 387, + label = "Cds-CbH_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 388, + label = "Cds-CbH_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 389, + label = "Cds-CbH_Cds-CsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 390, + label = "Cds-CbH_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 391, + label = "Cds-CbH_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 392, + label = "Cds-CbH_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 393, + label = "Cds-CbH_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 394, + label = "Cds-CbH_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 395, + label = "Cds-CbH_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 396, + label = "Cds-CbH_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 397, + label = "Cds-CbH_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 398, + label = "Cds-CbH_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 399, + label = "Cds-CbH_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 400, + label = "Cds-CbH_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 401, + label = "Cds-CbH_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 402, + label = "Cds-CbH_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 403, + label = "Cds-CbH_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 404, + label = "Cds-CbH_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 405, + label = "Cds-CbH_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 406, + label = "Cds-CbH_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 407, + label = "Cds-CbH_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 408, + label = "Cds-CbH_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 409, + label = "Cds-CbH_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 410, + label = "Cds-CbH_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 411, + label = "Cds-CbH_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 412, + label = "Cds-CbH_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 413, + label = "Cds-CbH_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 414, + label = "Cds-CbH_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 415, + label = "Cds-CbH_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 416, + label = "Cds-CbH_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 417, + label = "Cds-CbH_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 418, + label = "Cds-CbH_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 419, + label = "Cds-CbH_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 420, + label = "Cds-CbH_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 421, + label = "Cds-CbH_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 422, + label = "Cds-CbH_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 423, + label = "Cds-CbH_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 424, + label = "Cds-CbH_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 425, + label = "Cds-CbH_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 426, + label = "Cds-CbH_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 427, + label = "Cds-CbH_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 428, + label = "Cds-CbH_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 429, + label = "Cds-CbH_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 430, + label = "Cds-CbH_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 431, + label = "Cds-CbH_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 432, + label = "Cds-CbH_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 433, + label = "Cds-CbH_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 434, + label = "Cds-CbH_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 435, + label = "Cds-CbH_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 436, + label = "Cds-CbH_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 437, + label = "Cds-CbH_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 438, + label = "Cds-COH_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 439, + label = "Cds-CdH_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 440, + label = "Cds-CdH_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 441, + label = "Cds-CdH_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 442, + label = "Cds-CdH_Cds-CsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 443, + label = "Cds-CdH_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 444, + label = "Cds-CdH_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 445, + label = "Cds-CdH_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 446, + label = "Cds-CdH_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 447, + label = "Cds-CdH_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 448, + label = "Cds-CdH_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 449, + label = "Cds-CdH_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 450, + label = "Cds-CdH_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 451, + label = "Cds-CdH_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 452, + label = "Cds-CdH_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 453, + label = "Cds-CdH_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 454, + label = "Cds-CdH_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 455, + label = "Cds-CdH_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 456, + label = "Cds-CdH_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 457, + label = "Cds-CdH_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 458, + label = "Cds-CdH_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 459, + label = "Cds-CdH_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 460, + label = "Cds-CdH_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 461, + label = "Cds-CdH_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 462, + label = "Cds-CdH_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 463, + label = "Cds-CdH_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 464, + label = "Cds-CdH_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 465, + label = "Cds-CdH_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 466, + label = "Cds-CdH_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 467, + label = "Cds-CdH_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 468, + label = "Cds-CdH_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 469, + label = "Cds-CdH_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 470, + label = "Cds-CdH_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 471, + label = "Cds-CdH_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 472, + label = "Cds-CdH_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 473, + label = "Cds-CdH_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 474, + label = "Cds-CdH_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 475, + label = "Cds-CdH_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 476, + label = "Cds-CdH_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 477, + label = "Cds-CdH_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 478, + label = "Cds-CdH_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 479, + label = "Cds-CdH_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 480, + label = "Cds-CdH_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 481, + label = "Cds-CdH_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 482, + label = "Cds-CdH_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 483, + label = "Cds-CdH_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 484, + label = "Cds-CdH_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 485, + label = "Cds-CdH_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 486, + label = "Cds-CdH_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 487, + label = "Cds-CdH_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 488, + label = "Cds-CdH_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 489, + label = "Cds-CdH_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 490, + label = "Cds-CdH_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 491, + label = "Cds-C=SH_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 492, + label = "Cds-OneDeCs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 493, + label = "Cds-CtCs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 494, + label = "Cds-CtCs_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 495, + label = "Cds-CtCs_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 496, + label = "Cds-CtCs_Cds-CsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 497, + label = "Cds-CtCs_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 498, + label = "Cds-CtCs_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 499, + label = "Cds-CtCs_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 500, + label = "Cds-CtCs_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 501, + label = "Cds-CtCs_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 502, + label = "Cds-CtCs_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 503, + label = "Cds-CtCs_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 504, + label = "Cds-CtCs_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 505, + label = "Cds-CtCs_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 506, + label = "Cds-CtCs_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 507, + label = "Cds-CtCs_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 508, + label = "Cds-CtCs_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 509, + label = "Cds-CtCs_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 510, + label = "Cds-CtCs_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 511, + label = "Cds-CtCs_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 512, + label = "Cds-CtCs_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 513, + label = "Cds-CtCs_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 514, + label = "Cds-CtCs_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 515, + label = "Cds-CtCs_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 516, + label = "Cds-CtCs_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 517, + label = "Cds-CtCs_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 518, + label = "Cds-CtCs_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 519, + label = "Cds-CtCs_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 520, + label = "Cds-CtCs_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 521, + label = "Cds-CtCs_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 522, + label = "Cds-CtCs_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 523, + label = "Cds-CtCs_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 524, + label = "Cds-CtCs_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 525, + label = "Cds-CtCs_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 526, + label = "Cds-CtCs_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 527, + label = "Cds-CtCs_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 528, + label = "Cds-CtCs_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 529, + label = "Cds-CtCs_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 530, + label = "Cds-CtCs_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 531, + label = "Cds-CtCs_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 532, + label = "Cds-CtCs_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 533, + label = "Cds-CtCs_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 534, + label = "Cds-CtCs_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 535, + label = "Cds-CtCs_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 536, + label = "Cds-CtCs_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 537, + label = "Cds-CtCs_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 538, + label = "Cds-CtCs_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 539, + label = "Cds-CtCs_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 540, + label = "Cds-CtCs_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 541, + label = "Cds-CtCs_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 542, + label = "Cds-CtCs_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 543, + label = "Cds-CtCs_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 544, + label = "Cds-CtCs_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 545, + label = "Cds-CbCs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 546, + label = "Cds-CbCs_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 547, + label = "Cds-CbCs_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 548, + label = "Cds-CbCs_Cds-CsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 549, + label = "Cds-CbCs_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 550, + label = "Cds-CbCs_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 551, + label = "Cds-CbCs_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 552, + label = "Cds-CbCs_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 553, + label = "Cds-CbCs_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 554, + label = "Cds-CbCs_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 555, + label = "Cds-CbCs_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 556, + label = "Cds-CbCs_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 557, + label = "Cds-CbCs_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 558, + label = "Cds-CbCs_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 559, + label = "Cds-CbCs_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 560, + label = "Cds-CbCs_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 561, + label = "Cds-CbCs_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 562, + label = "Cds-CbCs_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 563, + label = "Cds-CbCs_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 564, + label = "Cds-CbCs_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 565, + label = "Cds-CbCs_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 566, + label = "Cds-CbCs_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 567, + label = "Cds-CbCs_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 568, + label = "Cds-CbCs_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 569, + label = "Cds-CbCs_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 570, + label = "Cds-CbCs_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 571, + label = "Cds-CbCs_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 572, + label = "Cds-CbCs_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 573, + label = "Cds-CbCs_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 574, + label = "Cds-CbCs_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 575, + label = "Cds-CbCs_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 576, + label = "Cds-CbCs_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 577, + label = "Cds-CbCs_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 578, + label = "Cds-CbCs_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 579, + label = "Cds-CbCs_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 580, + label = "Cds-CbCs_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 581, + label = "Cds-CbCs_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 582, + label = "Cds-CbCs_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 583, + label = "Cds-CbCs_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 584, + label = "Cds-CbCs_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 585, + label = "Cds-CbCs_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 586, + label = "Cds-CbCs_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 587, + label = "Cds-CbCs_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 588, + label = "Cds-CbCs_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 589, + label = "Cds-CbCs_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 590, + label = "Cds-CbCs_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 591, + label = "Cds-CbCs_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 592, + label = "Cds-CbCs_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 593, + label = "Cds-CbCs_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 594, + label = "Cds-CbCs_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 595, + label = "Cds-CbCs_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 596, + label = "Cds-CbCs_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 597, + label = "Cds-COCs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 598, + label = "Cds-CdCs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 599, + label = "Cds-CdCs_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 600, + label = "Cds-CdCs_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 601, + label = "Cds-CdCs_Cds-CsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 602, + label = "Cds-CdCs_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 603, + label = "Cds-CdCs_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 604, + label = "Cds-CdCs_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 605, + label = "Cds-CdCs_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 606, + label = "Cds-CdCs_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 607, + label = "Cds-CdCs_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 608, + label = "Cds-CdCs_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 609, + label = "Cds-CdCs_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 610, + label = "Cds-CdCs_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 611, + label = "Cds-CdCs_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 612, + label = "Cds-CdCs_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 613, + label = "Cds-CdCs_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 614, + label = "Cds-CdCs_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 615, + label = "Cds-CdCs_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 616, + label = "Cds-CdCs_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 617, + label = "Cds-CdCs_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 618, + label = "Cds-CdCs_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 619, + label = "Cds-CdCs_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 620, + label = "Cds-CdCs_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 621, + label = "Cds-CdCs_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 622, + label = "Cds-CdCs_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 623, + label = "Cds-CdCs_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 624, + label = "Cds-CdCs_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 625, + label = "Cds-CdCs_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 626, + label = "Cds-CdCs_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 627, + label = "Cds-CdCs_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 628, + label = "Cds-CdCs_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 629, + label = "Cds-CdCs_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 630, + label = "Cds-CdCs_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 631, + label = "Cds-CdCs_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 632, + label = "Cds-CdCs_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 633, + label = "Cds-CdCs_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 634, + label = "Cds-CdCs_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 635, + label = "Cds-CdCs_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 636, + label = "Cds-CdCs_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 637, + label = "Cds-CdCs_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 638, + label = "Cds-CdCs_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 639, + label = "Cds-CdCs_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 640, + label = "Cds-CdCs_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 641, + label = "Cds-CdCs_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 642, + label = "Cds-CdCs_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 643, + label = "Cds-CdCs_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 644, + label = "Cds-CdCs_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 645, + label = "Cds-CdCs_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 646, + label = "Cds-CdCs_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 647, + label = "Cds-CdCs_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 648, + label = "Cds-CdCs_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 649, + label = "Cds-CdCs_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 650, + label = "Cds-C=SCs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 651, + label = "Cds-OneDeSs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 652, + label = "Cds-CtSs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 653, + label = "Cds-CbSs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 654, + label = "Cds-COSs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 655, + label = "Cds-CdSs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 656, + label = "Cds-C=SSs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 Ss 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 657, + label = "Cds-OneDeOs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 658, + label = "Cds-CtOs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 659, + label = "Cds-CbOs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 660, + label = "Cds-COOs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 661, + label = "Cds-CdOs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 662, + label = "Cds-C=SOs_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 Os 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 663, + label = "Cds-TwoDe_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 664, + label = "Cds-CtCt_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 665, + label = "Cds-CtCt_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 666, + label = "Cds-CtCt_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 667, + label = "Cds-CtCt_Cds-CsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 668, + label = "Cds-CtCt_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 669, + label = "Cds-CtCt_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 670, + label = "Cds-CtCt_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 671, + label = "Cds-CtCt_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 672, + label = "Cds-CtCt_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 673, + label = "Cds-CtCt_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 674, + label = "Cds-CtCt_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 675, + label = "Cds-CtCt_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 676, + label = "Cds-CtCt_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 677, + label = "Cds-CtCt_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 678, + label = "Cds-CtCt_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 679, + label = "Cds-CtCt_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 680, + label = "Cds-CtCt_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 681, + label = "Cds-CtCt_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 682, + label = "Cds-CtCt_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 683, + label = "Cds-CtCt_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 684, + label = "Cds-CtCt_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 685, + label = "Cds-CtCt_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 686, + label = "Cds-CtCt_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 687, + label = "Cds-CtCt_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 688, + label = "Cds-CtCt_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 689, + label = "Cds-CtCt_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 690, + label = "Cds-CtCt_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 691, + label = "Cds-CtCt_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 692, + label = "Cds-CtCt_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 693, + label = "Cds-CtCt_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 694, + label = "Cds-CtCt_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 695, + label = "Cds-CtCt_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 696, + label = "Cds-CtCt_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 697, + label = "Cds-CtCt_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 698, + label = "Cds-CtCt_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 699, + label = "Cds-CtCt_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 700, + label = "Cds-CtCt_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 701, + label = "Cds-CtCt_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 702, + label = "Cds-CtCt_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 703, + label = "Cds-CtCt_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 704, + label = "Cds-CtCt_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 705, + label = "Cds-CtCt_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 706, + label = "Cds-CtCt_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 707, + label = "Cds-CtCt_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 708, + label = "Cds-CtCt_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 709, + label = "Cds-CtCt_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 710, + label = "Cds-CtCt_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 711, + label = "Cds-CtCt_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 712, + label = "Cds-CtCt_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 713, + label = "Cds-CtCt_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 714, + label = "Cds-CtCt_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 715, + label = "Cds-CtCt_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 716, + label = "Cds-CtCb_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cb 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 717, + label = "Cds-CtCO_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 718, + label = "Cds-CbCb_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 719, + label = "Cds-CbCO_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 720, + label = "Cds-COCO_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 721, + label = "Cds-CdCt_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 722, + label = "Cds-CdCt_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 723, + label = "Cds-CdCt_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 724, + label = "Cds-CdCt_Cds-CsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 725, + label = "Cds-CdCt_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 726, + label = "Cds-CdCt_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 727, + label = "Cds-CdCt_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 728, + label = "Cds-CdCt_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 729, + label = "Cds-CdCt_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 730, + label = "Cds-CdCt_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 731, + label = "Cds-CdCt_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 732, + label = "Cds-CdCt_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 733, + label = "Cds-CdCt_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 734, + label = "Cds-CdCt_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 735, + label = "Cds-CdCt_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 736, + label = "Cds-CdCt_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 737, + label = "Cds-CdCt_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 738, + label = "Cds-CdCt_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 739, + label = "Cds-CdCt_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 740, + label = "Cds-CdCt_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 741, + label = "Cds-CdCt_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 742, + label = "Cds-CdCt_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 743, + label = "Cds-CdCt_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 744, + label = "Cds-CdCt_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 745, + label = "Cds-CdCt_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 746, + label = "Cds-CdCt_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 747, + label = "Cds-CdCt_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 748, + label = "Cds-CdCt_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 749, + label = "Cds-CdCt_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 750, + label = "Cds-CdCt_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 751, + label = "Cds-CdCt_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 752, + label = "Cds-CdCt_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 753, + label = "Cds-CdCt_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 754, + label = "Cds-CdCt_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 755, + label = "Cds-CdCt_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 756, + label = "Cds-CdCt_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 757, + label = "Cds-CdCt_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 758, + label = "Cds-CdCt_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 759, + label = "Cds-CdCt_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 760, + label = "Cds-CdCt_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 761, + label = "Cds-CdCt_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 762, + label = "Cds-CdCt_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 763, + label = "Cds-CdCt_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 764, + label = "Cds-CdCt_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 765, + label = "Cds-CdCt_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 766, + label = "Cds-CdCt_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 767, + label = "Cds-CdCt_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 768, + label = "Cds-CdCt_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 769, + label = "Cds-CdCt_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 770, + label = "Cds-CdCt_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 771, + label = "Cds-CdCt_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 772, + label = "Cds-CdCt_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 773, + label = "Cds-CdCb_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 774, + label = "Cds-CdCO_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 775, + label = "Cds-CtC=S_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 776, + label = "Cds-CbC=S_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 777, + label = "Cds-COC=S_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 778, + label = "Cds-CdCd_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 779, + label = "Cds-CdCd_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 780, + label = "Cds-CdCd_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 781, + label = "Cds-CdCd_Cds-CsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 782, + label = "Cds-CdCd_Cds-OsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 783, + label = "Cds-CdCd_Cds-OsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 784, + label = "Cds-CdCd_Cds-OsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 785, + label = "Cds-CdCd_Cds-SsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 786, + label = "Cds-CdCd_Cds-SsCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 787, + label = "Cds-CdCd_Cds-SsOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 788, + label = "Cds-CdCd_Cds-SsSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 789, + label = "Cds-CdCd_Cds-OneDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 790, + label = "Cds-CdCd_Cds-OneDeH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 791, + label = "Cds-CdCd_Cds-CtH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 792, + label = "Cds-CdCd_Cds-CbH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 793, + label = "Cds-CdCd_Cds-COH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 794, + label = "Cds-CdCd_Cds-CdH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 795, + label = "Cds-CdCd_Cds-C=SH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 796, + label = "Cds-CdCd_Cds-OneDeCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 797, + label = "Cds-CdCd_Cds-CtCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 798, + label = "Cds-CdCd_Cds-CbCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 799, + label = "Cds-CdCd_Cds-COCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 800, + label = "Cds-CdCd_Cds-CdCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 801, + label = "Cds-CdCd_Cds-C=SCs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 802, + label = "Cds-CdCd_Cds-OneDeOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 803, + label = "Cds-CdCd_Cds-CtOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 804, + label = "Cds-CdCd_Cds-CbOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 805, + label = "Cds-CdCd_Cds-COOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 806, + label = "Cds-CdCd_Cds-CdOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 807, + label = "Cds-CdCd_Cds-C=SOs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 808, + label = "Cds-CdCd_Cds-OneDeSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 809, + label = "Cds-CdCd_Cds-CtSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 810, + label = "Cds-CdCd_Cds-CbSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 811, + label = "Cds-CdCd_Cds-COSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 812, + label = "Cds-CdCd_Cds-CdSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 813, + label = "Cds-CdCd_Cds-C=SSs", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 814, + label = "Cds-CdCd_Cds-TwoDe", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +6 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 815, + label = "Cds-CdCd_Cds-CtCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 816, + label = "Cds-CdCd_Cds-CtCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 817, + label = "Cds-CdCd_Cds-CtCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 818, + label = "Cds-CdCd_Cds-CbCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 819, + label = "Cds-CdCd_Cds-CbCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 820, + label = "Cds-CdCd_Cds-COCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 821, + label = "Cds-CdCd_Cds-CdCt", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 822, + label = "Cds-CdCd_Cds-CdCb", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 823, + label = "Cds-CdCd_Cds-CdCO", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 824, + label = "Cds-CdCd_Cds-CtC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 825, + label = "Cds-CdCd_Cds-CbC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 826, + label = "Cds-CdCd_Cds-COC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 827, + label = "Cds-CdCd_Cds-CdCd", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 828, + label = "Cds-CdCd_Cds-CdC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Cd 0 {2,S} {10,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} +10 C 0 {5,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 829, + label = "Cds-CdCd_Cds-C=SC=S", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {10,D} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} +10 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 830, + label = "Cds-CdC=S_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} +8 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 831, + label = "Cds-C=SC=S_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {7,S} {8,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {1,S} {6,D} +5 Sd 0 {3,D} +6 Sd 0 {4,D} +7 R 0 {2,S} +8 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 832, + label = "Cds-OJH_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 833, + label = "Cds-OJH_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 834, + label = "Cds-OJH_Cds-CsH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 835, + label = "Cds-OJNonDe_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 {Cs,Os,Ss,N3s,N5s} 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 836, + label = "Cds-OJCs_Cds-HH", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 837, + label = "Cds-OJDe_Cds", + group = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 838, + label = "Ct_R", + group = +""" +1 *1 Ct 0 {2,T} +2 *2 R 0 {1,T} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 839, + label = "Ct_Ct", + group = +""" +1 *1 Ct 0 {2,T} +2 *2 Ct 0 {1,T} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 840, + label = "Ct-H_Ct-H", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 841, + label = "Ct-H_Ct-Cs", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 842, + label = "Ct-Cs_Ct-H", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 843, + label = "Ct-Cs_Ct-Cs", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 844, + label = "Ct-H_Ct-De", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 845, + label = "Ct-H_Ct-Ct", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 846, + label = "Ct-H_Ct-Cb", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 847, + label = "Ct-H_Ct-CO", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 848, + label = "Ct-H_Ct-Cd", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 849, + label = "Ct-H_Ct-C=S", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 850, + label = "Ct-Cs_Ct-De", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 851, + label = "Ct-Cs_Ct-Ct", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 852, + label = "Ct-Cs_Ct-Cb", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 853, + label = "Ct-Cs_Ct-CO", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 854, + label = "Ct-Cs_Ct-Cd", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 855, + label = "Ct-Cs_Ct-C=S", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 856, + label = "Ct-De_Ct-H", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 857, + label = "Ct-Cb_Ct-H", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cb 0 {1,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 858, + label = "Ct-CO_Ct-H", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 CO 0 {1,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 859, + label = "Ct-Cd_Ct-H", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 860, + label = "Ct-Ct_Ct-H", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 861, + label = "Ct-C=S_Ct-H", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 Sd 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 862, + label = "Ct-De_Ct-Cs", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 863, + label = "Ct-Cb_Ct-Cs", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cb 0 {1,S} +4 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 864, + label = "Ct-CO_Ct-Cs", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 CO 0 {1,S} +4 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 865, + label = "Ct-Cd_Ct-Cs", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 866, + label = "Ct-Ct_Ct-Cs", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 867, + label = "Ct-C=S_Ct-Cs", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 Sd 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 868, + label = "Ct-De_Ct-De", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 869, + label = "Ct-Ct_Ct-Ct", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 870, + label = "Ct-Cd_Ct-Ct", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 871, + label = "Ct-Ct_Ct-Cd", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 872, + label = "Ct-Cd_Ct-Cd", + group = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 873, + label = "Od_R", + group = +""" +1 *1 Od 0 {2,D} +2 *2 R!H 0 {1,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 874, + label = "Od_Cdd", + group = +""" +1 *1 Od 0 {2,D} +2 *2 C 0 {1,D} {3,D} +3 R 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 875, + label = "Od_Cdd-Od", + group = +""" +1 *1 Od 0 {2,D} +2 *2 C 0 {1,D} {3,D} +3 O 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 876, + label = "Od_Cd", + group = +""" +1 *1 Od 0 {2,D} +2 *2 C 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 877, + label = "Od_Cd-CsH", + group = +""" +1 *1 Od 0 {2,D} +2 *2 CO 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 878, + label = "Sd_R", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 R 0 {1,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 879, + label = "Sd_Cdd", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cdd 0 {1,D} {3,D} +3 R 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 880, + label = "Sd_Cdd-Sd", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cdd 0 {1,D} {3,D} +3 Sd 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 881, + label = "Sd_Cd", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 882, + label = "Sd_Cds-HH", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 883, + label = "Sd_Cds-CsH", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 884, + label = "Sd_Cds-OsH", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Os 0 {2,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 885, + label = "Sd_Cds-OsCs", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Os 0 {2,S} +4 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 886, + label = "Sd_Cds-CsCs", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 887, + label = "Sd_Cds-OneDeH", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 888, + label = "Sd_Cds-CtH", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 889, + label = "Sd_Cds-CbH", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 890, + label = "Sd_Cds-COH", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 891, + label = "Sd_Cds-CdH", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 892, + label = "Sd_Cds-C=SH", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 H 0 {2,S} +5 Sd 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 893, + label = "Sd_Cds-OneDeCs", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +4 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 894, + label = "Sd_Cds-CtCs", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 895, + label = "Sd_Cds-CbCs", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 896, + label = "Sd_Cds-COCs", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 897, + label = "Sd_Cds-CdCs", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 898, + label = "Sd_Cds-C=SCs", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cs 0 {2,S} +5 Sd 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 899, + label = "Sd_Cds-TwoDe", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 900, + label = "Sd_Cds-CtCt", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Ct 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 901, + label = "Sd_Cds-CtCb", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 902, + label = "Sd_Cds-CtCO", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 903, + label = "Sd_Cds-CbCb", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 Cb 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 904, + label = "Sd_Cds-CbCO", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 905, + label = "Sd_Cds-COCO", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 CO 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 906, + label = "Sd_Cds-CdCt", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 907, + label = "Sd_Cds-CdCb", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cb 0 {2,S} +5 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 908, + label = "Sd_Cds-CdCO", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 CO 0 {2,S} +5 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 909, + label = "Sd_Cds-CtC=S", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 910, + label = "Sd_Cds-CbC=S", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 911, + label = "Sd_Cds-COC=S", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 912, + label = "Sd_Cds-CdCd", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 913, + label = "Sd_Cds-CdC=S", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {6,D} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} +6 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 914, + label = "Sd_Cds-C=SC=S", + group = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 Sd 0 {3,D} +6 Sd 0 {4,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 915, + label = "HJ", + group = +""" +1 *3 H 1 +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 916, + label = "CJ", + group = +""" +1 *3 C 1 +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 917, + label = "CbJ", + group = +""" +1 *3 Cb 1 +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 918, + label = "CtJ", + group = +""" +1 *3 Ct 1 {2,T} +2 R 0 {1,T} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 919, + label = "C2b", + group = +""" +1 *3 C 1 {2,T} +2 C 1 {1,T} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 920, + label = "C=SJ", + group = +""" +1 *3 Cd 1 {2,D} {3,S} +2 Sd 0 {1,D} +3 R 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 921, + label = "C=SJ-H", + group = +""" +1 *3 Cd 1 {2,D} {3,S} +2 Sd 0 {1,D} +3 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 922, + label = "C=SJ-Cs", + group = +""" +1 *3 Cd 1 {2,D} {3,S} +2 Sd 0 {1,D} +3 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 923, + label = "C=SJ-Ct", + group = +""" +1 *3 Cd 1 {2,D} {3,S} +2 Sd 0 {1,D} +3 Ct 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 924, + label = "C=SJ-Cb", + group = +""" +1 *3 Cd 1 {2,D} {3,S} +2 Sd 0 {1,D} +3 Cb 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 925, + label = "C=SJ-CO", + group = +""" +1 *3 Cd 1 {2,D} {3,S} +2 Sd 0 {1,D} +3 CO 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 926, + label = "C=SJ-Os", + group = +""" +1 *3 Cd 1 {2,D} {3,S} +2 Sd 0 {1,D} +3 Os 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 927, + label = "C=SJ-Ss", + group = +""" +1 *3 Cd 1 {2,D} {3,S} +2 Sd 0 {1,D} +3 Ss 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 928, + label = "C=SJ-Cd", + group = +""" +1 *3 Cd 1 {2,D} {3,S} +2 Sd 0 {1,D} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 929, + label = "C=SJ-C=S", + group = +""" +1 *3 Cd 1 {2,D} {3,S} +2 Sd 0 {1,D} +3 Cd 0 {1,S} {4,D} +4 Sd 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 930, + label = "CO_rad", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 R 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 931, + label = "CO_pri_rad", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 932, + label = "CO_sec_rad", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 R!H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 933, + label = "CO_rad/NonDe", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,Ss,N3s,N5s,Os} 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 934, + label = "CO_rad/OneDe", + group = +""" +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 935, + label = "CsJ", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 936, + label = "CsJ-HHH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 937, + label = "CsJ-CsHH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 938, + label = "CsJ-CsCsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 939, + label = "CsJ-CsCsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 940, + label = "CsJ-OsHH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Os 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 941, + label = "CsJ-OsCsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 942, + label = "CsJ-OsCsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 943, + label = "CsJ-OsOsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 944, + label = "CsJ-OsOsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 945, + label = "CsJ-OsOsOs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 946, + label = "CsJ-SsHH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 947, + label = "CsJ-SsCsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 948, + label = "CsJ-SsCsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 949, + label = "CsJ-SsSsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 950, + label = "CsJ-SsSsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 951, + label = "CsJ-SsSsSs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 952, + label = "CsJ-OneDe", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 {H,Cs,Os,Ss,N3s,N5s} 0 {1,S} +4 {H,Cs,Os,Ss,N3s,N5s} 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 953, + label = "CsJ-OneDeHH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 954, + label = "CsJ-CtHH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 955, + label = "CsJ-CbHH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 956, + label = "CsJ-COHH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 957, + label = "CsJ-CdHH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 958, + label = "CsJ-C=SHH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 959, + label = "CsJ-OneDeCsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 960, + label = "CsJ-CtCsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 961, + label = "CsJ-CbCsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 962, + label = "CsJ-COCsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 963, + label = "CsJ-CdCsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 964, + label = "CsJ-C=SCsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 965, + label = "CsJ-OneDeOsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 966, + label = "CsJ-OneDeSsH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 967, + label = "CsJ-OneDeCsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 968, + label = "CsJ-CtCsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 969, + label = "CsJ-CbCsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 970, + label = "CsJ-COCsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 971, + label = "CsJ-CdCsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 972, + label = "CsJ-C=SCsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Sd 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 973, + label = "CsJ-OneDeOsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 974, + label = "CsJ-OneDeSsCs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 975, + label = "CsJ-OneDeOsOs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 976, + label = "CsJ-OneDeOsSs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 977, + label = "CsJ-OneDeSsSs", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 978, + label = "CsJ-TwoDe", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 979, + label = "CsJ-TwoDeH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 980, + label = "CsJ-CtCtH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 981, + label = "CsJ-CtCbH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 982, + label = "CsJ-CtCOH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 983, + label = "CsJ-CbCbH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 984, + label = "CsJ-CbCOH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 985, + label = "CsJ-COCOH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 986, + label = "CsJ-CdCtH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 987, + label = "CsJ-CdCbH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 988, + label = "CsJ-CdCOH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 CO 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 989, + label = "CsJ-CtC=SH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 990, + label = "CsJ-CbC=SH", + group = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 171, - label = "S_sec_rad", + index = 991, + label = "CsJ-COC=SH", group = """ -1 *3 Ss 1 {2,S} -2 R!H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 172, - label = "S_rad/NonDeC", + index = 992, + label = "CsJ-CdCdH", group = """ -1 *3 Ss 1 {2,S} -2 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 173, - label = "S_rad/NonDeS", + index = 993, + label = "CsJ-CdC=SH", group = """ -1 *3 Ss 1 {2,S} -2 Ss 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 174, - label = "S_rad/OneDe", + index = 994, + label = "CsJ-C=SC=SH", group = """ -1 *3 Ss 1 {2,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 Sd 0 {2,D} +6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 175, - label = "S_rad/Ct", + index = 995, + label = "CsJ-TwoDeCs", group = """ -1 *3 Ss 1 {2,S} -2 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 176, - label = "S_rad/Cb", + index = 996, + label = "CsJ-CtCtCs", group = """ -1 *3 Ss 1 {2,S} -2 Cb 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 177, - label = "S_rad/CO", + index = 997, + label = "CsJ-CtCbCs", group = """ -1 *3 Ss 1 {2,S} -2 CO 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 178, - label = "S_rad/Cd", + index = 998, + label = "CsJ-CtCOCs", group = """ -1 *3 Ss 1 {2,S} -2 Cd 0 {1,S} {3,D} -3 C 0 {2,D} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 179, - label = "S_rad/CS", + index = 999, + label = "CsJ-CbCbCs", group = """ -1 *3 Ss 1 {2,S} -2 Cd 0 {1,S} {3,D} -3 S 0 {2,D} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 180, - label = "Cd_rad", + index = 1000, + label = "CsJ-CbCOCs", group = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 R 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 181, - label = "Cd_pri_rad", + index = 1001, + label = "CsJ-COCOCs", group = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 182, - label = "Cd_sec_rad", + index = 1002, + label = "CsJ-CdCtCs", group = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 R!H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 183, - label = "Cd_rad/NonDe", + index = 1003, + label = "CsJ-CdCbCs", group = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 184, - label = "Cd_rad/OneDe", + index = 1004, + label = "CsJ-CdCOCs", group = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 185, - label = "Cb_rad", + index = 1005, + label = "CsJ-CtC=SCs", group = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 186, - label = "CO_rad", + index = 1006, + label = "CsJ-CbC=SCs", group = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 187, - label = "CO_pri_rad", + index = 1007, + label = "CsJ-COC=SCs", group = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 188, - label = "CO_sec_rad", + index = 1008, + label = "CsJ-CdCdCs", group = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 189, - label = "CO_rad/NonDe", + index = 1009, + label = "CsJ-CdC=SCs", group = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O,S,N3s} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 190, - label = "CO_rad/OneDe", + index = 1010, + label = "CsJ-C=SC=SCs", group = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Sd 0 {2,D} +6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 191, - label = "Cs_rad", + index = 1011, + label = "CsJ-TwoDeOs", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 192, - label = "C_methyl", + index = 1012, + label = "CsJ-TwoDeSs", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 193, - label = "C_pri_rad", + index = 1013, + label = "CsJ-ThreeDe", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 194, - label = "C_rad/H2/Cs", + index = 1014, + label = "CdsJ=Cdd", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,D} +3 R 0 {1,S} +4 R 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 195, - label = "C_rad/H2/Cd", + index = 1015, + label = "CdsJ", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 R 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 196, - label = "C_rad/H2/Ct", + index = 1016, + label = "CdsJ-H", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 197, - label = "C_rad/H2/Cb", + index = 1017, + label = "CdsJ-Cs", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 198, - label = "C_rad/H2/CO", + index = 1018, + label = "CdsJ-Ct", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Ct 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 199, - label = "C_rad/H2/O", + index = 1019, + label = "CdsJ-Cb", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cb 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 200, - label = "C_sec_rad", + index = 1020, + label = "CdsJ-CO", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 CO 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 201, - label = "C_rad/H/NonDeC", + index = 1021, + label = "CdsJ-Os", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Os 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 202, - label = "C_rad/H/NonDeO", + index = 1022, + label = "CdsJ-Ss", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Ss 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 203, - label = "C_rad/H/CsO", + index = 1023, + label = "CdsJ-Cd", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} +5 R 0 {2,S} +6 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 204, - label = "C_rad/H/O2", + index = 1024, + label = "CdsJ-C=S", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {4,D} +4 Sd 0 {3,D} +5 R 0 {2,S} +6 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 205, - label = "C_rad/H/NonDeS", - group = -""" -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 {Cs,S} 0 {1,S} -""", + index = 1025, + label = "OJ", + group = "OR{OJ_pri, OJ_sec, O2b}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 206, - label = "C_rad/H/CsS", + index = 1026, + label = "OJ_pri", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 207, - label = "C_rad/H/S2", + index = 1027, + label = "OJ_sec", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 S 0 {1,S} +1 *3 O 1 {2,S} +2 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 208, - label = "C_rad/H/OneDe", + index = 1028, + label = "OJ-NonDe", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *3 O 1 {2,S} +2 {Cs,Os,Ss,N3s,N5s} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 209, - label = "C_rad/H/OneDeC", + index = 1029, + label = "OJ-Cs", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 *3 O 1 {2,S} +2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 210, - label = "C_rad/H/OneDeO", + index = 1030, + label = "OJ-Os", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 O 0 {1,S} +1 *3 O 1 {2,S} +2 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 211, - label = "C_rad/H/TwoDe", + index = 1032, + label = "O2b", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 212, - label = "C_ter_rad", + index = 1034, + label = "O_atom_triplet", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *3 O 2T """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 213, - label = "C_rad/NonDeC", + index = 1035, + label = "SJJ", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cs,O,S} 0 {1,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *3 S 2T """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 214, - label = "C_rad/Cs3", + index = 1036, + label = "CH2_triplet", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 2T {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 215, - label = "C_rad/NDMustO", + index = 1037, + label = "SJ", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *3 S 1 {2,S} +2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 216, - label = "C_rad/OneDe", + index = 1038, + label = "SsJ", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *3 Ss 1 {2,S} +2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 217, - label = "C_rad/Cs2", + index = 1039, + label = "SsJ-H", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 Ss 1 {2,S} +2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 218, - label = "C_rad/ODMustO", + index = 1040, + label = "SsJ-Cs", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 O 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *3 Ss 1 {2,S} +2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 219, - label = "C_rad/TwoDe", + index = 1041, + label = "SsJ-Ss", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *3 Ss 1 {2,S} +2 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 220, - label = "C_rad/Cs", + index = 1042, + label = "SsJ-OneDe", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 *3 Ss 1 {2,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 221, - label = "C_rad/TDMustO", + index = 1043, + label = "SsJ-Ct", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 O 0 {1,S} +1 *3 Ss 1 {2,S} +2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 222, - label = "C_rad/ThreeDe", + index = 1044, + label = "SsJ-Cb", group = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 Ss 1 {2,S} +2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 223, - label = "Cd_pri_rad-Cdd/Cd", + index = 1045, + label = "SsJ-CO", group = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cdd 0 {1,D} {4,D} -3 H 0 {1,S} -4 Cd 0 {2,D} +1 *3 Ss 1 {2,S} +2 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Y_rad", + index = 1046, + label = "SsJ-Cd", group = """ -1 *3 R 1 +1 *3 Ss 1 {2,S} +2 Cd 0 {1,S} {3,D} +3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Y_birad", + index = 1047, + label = "SsJ-C=S", group = """ -1 *3 R {2S,2T} +1 *3 Ss 1 {2,S} +2 Cd 0 {1,S} {3,D} +3 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( index = 300, - label = "Ct_N", + label = "Ct_Nt", group = """ 1 *1 Ct 0 {2,T} 2 *2 {N3t,N5t} 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5231,16 +20854,11 @@ 2 *2 N3t 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5252,21 +20870,16 @@ 2 *2 N5t 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 303, - label = "Ct/H_N3t", + label = "Ct-H_N3t", group = """ 1 *1 Ct 0 {2,T} {3,S} @@ -5274,43 +20887,33 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 304, - label = "Ct/NonDe_N3t", + label = "Ct-NonDe_N3t", group = """ 1 *1 Ct 0 {2,T} {3,S} 2 *2 N3t 0 {1,T} -3 {Cs,N3s,Os} 0 {1,S} +3 {Cs,N3s,N5s,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 305, - label = "Ct/OneDe_N3t", + label = "Ct-OneDe_N3t", group = """ 1 *1 Ct 0 {2,T} {3,S} @@ -5318,37 +20921,27 @@ 3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 306, - label = "Cds_N", + label = "Cds_Nd", group = """ 1 *1 Cd 0 {2,D} 2 *2 N 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5360,21 +20953,16 @@ 2 *2 N3d 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 308, - label = "Cds/H2_N3d", + label = "Cds-HH_N3d", group = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -5383,83 +20971,64 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 309, - label = "Cds_sec_N3d", + label = "Cds-NonDeH_N3d", group = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 N3d 0 {1,D} 3 H 0 {1,S} -4 R!H 0 {1,S} +4 {Cs,Os,N3s,N5s,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) + entry( index = 310, - label = "Cds_ter_N3d", - group = + label = "Cds-NonDe2_N3d", + group = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 N3d 0 {1,D} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +3 {Cs,Os,N3s,N5s,Ss} 0 {1,S} +4 {Cs,Os,N3s,N5s,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 311, - label = "Od_N", + label = "Od_Nd", group = """ 1 *1 Od 0 {2,D} 2 *2 N 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5471,16 +21040,11 @@ 2 *2 N3d 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5492,50 +21056,35 @@ 2 *2 N5d 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 314, - label = "N_R", - group = "OR{N3_R, N5t_R}", + label = "Nd_R", + group = "OR{N1d_R,N3d_R}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 315, - label = "N3_R", - group = "OR{N3d_R, N3t_R}", + index = 314, + label = "Nt_R", + group = "OR{N3t_R, N5t_R}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5547,37 +21096,27 @@ 2 *2 R!H 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 317, - label = "N3d_C", + label = "N3d_Cd", group = """ 1 *1 N3d 0 {2,D} 2 *2 {Cd,Cdd} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5591,21 +21130,16 @@ 4 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 319, - label = "N3d/H_Cds", + label = "N3d-H_Cds", group = """ 1 *1 N3d 0 {2,D} {5,S} @@ -5615,21 +21149,16 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 320, - label = "N3d/H_Cds/H2", + label = "N3d-H_Cds-HH", group = """ 1 *1 N3d 0 {2,D} {5,S} @@ -5639,93 +21168,73 @@ 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 321, - label = "N3d/H_Cds_sec", + label = "N3d-H_Cds-NonDeH", group = """ 1 *1 N3d 0 {2,D} {5,S} 2 *2 Cd 0 {1,D} {3,S} {4,S} -3 R!H 0 {2,S} +3 {Cs,Os,Ss,N3s,N5s} 0 {2,S} 4 H 0 {2,S} 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 322, - label = "N3d/H_Cds_ter", + label = "N3d-H_Cds-NonDe2", group = """ 1 *1 N3d 0 {2,D} {5,S} 2 *2 Cd 0 {1,D} {3,S} {4,S} -3 R!H 0 {2,S} -4 R!H 0 {2,S} +3 {Cs,Os,Ss,N3s,N5s} 0 {2,S} +4 {Cs,Os,Ss,N3s,N5s} 0 {2,S} 5 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 323, - label = "N3d/NonDe_Cds", + label = "N3d-NonDe_Cds", group = """ 1 *1 N3d 0 {2,D} {5,S} 2 *2 Cd 0 {1,D} {3,S} {4,S} 3 R!H 0 {2,S} 4 R!H 0 {2,S} -5 {Cs,N3s,Os} 0 {1,S} +5 {Cs,N3s,N5s,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 324, - label = "N3d/OneDe_Cds", + label = "N3d-OneDe_Cds", group = """ 1 *1 N3d 0 {2,D} {5,S} @@ -5735,16 +21244,11 @@ 5 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5756,16 +21260,11 @@ 2 *2 Cdd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5777,21 +21276,16 @@ 2 *2 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 327, - label = "N3d/H_Od", + label = "N3d-H_Od", group = """ 1 *1 N3d 0 {2,D} {3,S} @@ -5799,43 +21293,33 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 328, - label = "N3d/NonDe_Od", + label = "N3d-NonDe_Od", group = """ 1 *1 N3d 0 {2,D} {3,S} 2 *2 Od 0 {1,D} -3 {Cs,N3s,Os} 0 {1,S} +3 {Cs,N3s,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 329, - label = "N3d/OneDe_Od", + label = "N3d-OneDe_Od", group = """ 1 *1 N3d 0 {2,D} {3,S} @@ -5843,37 +21327,27 @@ 3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 330, - label = "N3d_N", + label = "N3d_Nd", group = """ 1 *1 N3d 0 {2,D} 2 *2 N 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -5885,21 +21359,16 @@ 2 *2 N3d 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 331, - label = "N3d/H_N3d", + label = "N3d-H_N3d", group = """ 1 *1 N3d 0 {2,D} {3,S} @@ -5907,21 +21376,16 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 332, - label = "N3d/H_N3d/H", + label = "N3d-H_N3d-H", group = """ 1 *1 N3d 0 {2,D} {3,S} @@ -5930,44 +21394,34 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 333, - label = "N3d/H_N3d/NonDe", + label = "N3d-H_N3d-NonDe", group = """ 1 *1 N3d 0 {2,D} {3,S} 2 *2 N3d 0 {1,D} {4,S} 3 H 0 {1,S} -4 {Cs,N3s,Os} 0 {2,S} +4 {Cs,N3s,Os,Ss} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 334, - label = "N3d/H_N3d/OneDe", + label = "N3d-H_N3d-OneDe", group = """ 1 *1 N3d 0 {2,D} {3,S} @@ -5976,43 +21430,33 @@ 4 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 335, - label = "N3d/NonDe_N3d", + label = "N3d-NonDe_N3d", group = """ 1 *1 N3d 0 {2,D} {3,S} 2 *2 N3d 0 {1,D} -3 {Cs,N3s,Os} 0 {1,S} +3 {Cs,N3s,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 336, - label = "N3d/OneDe_N3d", + label = "N3d-OneDe_N3d", group = """ 1 *1 N3d 0 {2,D} {3,S} @@ -6020,37 +21464,27 @@ 3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 337, - label = "N3d_N5", + label = "N3d_N5d", group = """ 1 *1 N3d 0 {2,D} 2 *2 {N5d,N5t} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -6062,16 +21496,11 @@ 2 *2 R!H 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -6083,21 +21512,16 @@ 2 *2 Ct 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 339, - label = "N3t_Ct/H", + label = "N3t_Ct-H", group = """ 1 *1 N3t 0 {2,T} @@ -6105,43 +21529,33 @@ 3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 340, - label = "N3t_Ct/NonDe", + label = "N3t_Ct-NonDe", group = """ 1 *1 N3t 0 {2,T} 2 *2 Ct 0 {1,T} {3,S} -3 {Cs,N3s,Os} 0 {2,S} +3 {Cs,N3s,N5s,Os,Ss} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 341, - label = "N3t_Ct/OneDe", + label = "N3t_Ct-OneDe", group = """ 1 *1 N3t 0 {2,T} @@ -6149,16 +21563,11 @@ 3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -6170,16 +21579,11 @@ 2 *2 N3t 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -6191,16 +21595,11 @@ 2 *2 R 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -6208,116 +21607,11 @@ label = "Y_1centertrirad", group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], -) - -entry( - index = 345, - label = "N3_atom_quartet", - group = -""" -1 *3 N3s 3 -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], -) - -entry( - index = 346, - label = "CH_quartet", - group = -""" -1 *3 Cs 3 {2,S} -2 H 0 {1,S} -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], -) - -entry( - index = 347, - label = "Y_2centerbirad", - group = "OR{O2b, C2b}", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], -) - -entry( - index = 348, - label = "O2b", - group = -""" -1 *3 Os 1 {2,S} -2 Os 1 {1,S} -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], -) - -entry( - index = 349, - label = "C2b", - group = -""" -1 *3 Ct 1 {2,S} -2 Ct 1 {1,S} -""", - kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -6325,19 +21619,14 @@ label = "Y_1centerbirad", group = """ -1 *3 R!H 2 +1 *3 R!H 2T """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -6345,62 +21634,15 @@ label = "CO_birad", group = """ -1 *3 C 2 {2,D} +1 *3 C 2T {2,D} 2 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], -) - -entry( - index = 352, - label = "O_atom_triplet", - group = -""" -1 *3 O 2T -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], -) - -entry( - index = 353, - label = "CH2_triplet", - group = -""" -1 *3 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -6412,126 +21654,96 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 355, - label = "Ct_rad/Ct", + label = "CtJ_Ct", group = """ 1 *3 Ct 1 {2,T} 2 Ct 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 356, - label = "Ct_rad/N3t", + label = "CtJ_N3t", group = """ 1 *3 Ct 1 {2,T} 2 N3t 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 357, - label = "O_rad/NonDeN", + label = "OJ-Ns", group = """ 1 *3 O 1 {2,S} -2 N3s 0 {1,S} +2 {N3s,N5s} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 358, - label = "O_rad/OneDe", + label = "OJ-OneDe", group = """ 1 *3 O 1 {2,S} 2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 359, - label = "O_rad/OneDeN", + label = "OJ-OneDeN", group = """ 1 *3 O 1 {2,S} 2 {N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 360, - label = "O_rad/NO", + label = "OJ-NO", group = """ 1 *3 O 1 {2,S} @@ -6539,196 +21751,164 @@ 3 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 361, - label = "C_rad/H2/N", + label = "CsJ-NsHH", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} -4 N 0 {1,S} +4 {N3s,N5s} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 362, - label = "C_rad/H/NonDeN", + label = "CsJ-NsCsH", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 N3s 0 {1,S} -4 R 0 {1,S} +3 {N3s,N5s} 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 363, - label = "C_rad/H/OneDeN", + label = "CsJ-OneDeNsH", group = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS,N3d,N5d} 0 {1,S} -4 N 0 {1,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +4 {N3s,N5s} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 364, - label = "N3_rad", - group = + index = 394, + label = "CsJ-OneDeNsCs", + group = """ -1 *3 {N3s,N3d} 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 Cs 0 {1,S} +4 {N3s,N5s} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 365, - label = "N3s_rad", + index = 395, + label = "NJ", + group = "OR{N3J}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 364, + label = "N3J", group = """ -1 *3 N3s 1 +1 *3 {N3s,N3d} 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 366, - label = "NH2_rad", + index = 365, + label = "N3sJ", group = """ -1 *3 N3s 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *3 N3s 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 367, - label = "N3s_rad_pri", + index = 366, + label = "NH2J", group = """ 1 *3 N3s 1 {2,S} {3,S} -2 R!H 0 {1,S} +2 H 0 {1,S} 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 368, - label = "N3s_rad/H/NonDe", + index = 367, + label = "N3sJ-NonDeH", group = """ -1 *3 N3s 1 {2,S} {3,S} -2 {Cs,N3s,Os} 0 {1,S} -3 H 0 {1,S} +1 *3 N3s 1 {2,S} {3,S} +2 {Os,Ss,N3s,N5s,Cs} 0 {1,S} +3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 369, - label = "N3s_rad/H/NonDeC", + label = "N3sJ-CsH", group = """ 1 *3 N3s 1 {2,S} {3,S} @@ -6736,21 +21916,16 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 370, - label = "N3s_rad/H/NonDeO", + label = "N3sJ-OsH", group = """ 1 *3 N3s 1 {2,S} {3,S} @@ -6758,274 +21933,178 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 371, - label = "N3s_rad/H/NonDeN", + label = "N3sJ-NsH", group = """ 1 *3 N3s 1 {2,S} {3,S} -2 N3s 0 {1,S} +2 {N3s,N5s} 0 {1,S} 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 372, - label = "N3s_rad/H/OneDe", + label = "N3sJ-OneDeH", group = """ 1 *3 N3s 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO,CS,N3d,N5d} 0 {1,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 373, - label = "N3s_rad_sec", + label = "N3sJ-NonDe2", group = """ 1 *3 N3s 1 {2,S} {3,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} +2 {Os,Cs,N3s,N5s,Ss} 0 {1,S} +3 {Os,Cs,N3s,N5s,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 374, - label = "N3s_rad/NonDe2", + label = "N3sJ-OneDeH", group = """ -1 *3 N3s 1 {2,S} {3,S} -2 {Cs,N3s,Os} 0 {1,S} -3 {Cs,N3s,Os} 0 {1,S} +1 *3 N3s 1 {2,S} {3,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 375, - label = "N3s_rad/OneDe", - group = + label = "N3sJ-OneDeCs", + group = """ 1 *3 N3s 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO,CS,N3d,N5d} 0 {1,S} -3 {Cs,N3s,Os} 0 {1,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", - longDesc = + longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 376, - label = "N3s_rad/TwoDe", + label = "N3sJ-TwoDe", group = """ 1 *3 N3s 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO,CS,N3d,N5d} 0 {1,S} -3 {Cd,Ct,Cb,CO,CS,N3d,N5d} 0 {1,S} +2 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} +3 {Cd,Ct,Cb,CO,N3d,N5d} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 377, - label = "N3d_rad", + label = "N3dJ", group = """ 1 *3 N3d 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 378, - label = "N3d_rad/C", + label = "N3dJ_C", group = """ 1 *3 N3d 1 {2,D} 2 C 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 379, - label = "N3d_rad/O", + label = "N3dJ_O", group = """ 1 *3 N3d 1 {2,D} 2 Od 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 380, - label = "N3d_rad/N", + label = "N3dJ_N", group = """ 1 *3 N3d 1 {2,D} 2 N 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], -) - -entry( - index = 381, - label = "N5_rad", - group = -""" -1 *3 {N5d,N5dd,N5t} 1 -""", - kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], -) - -entry( - index = 382, - label = "N5d_rad", - group = -""" -1 *3 N5d 1 -""", - kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) - entry( index = 383, label = "C_quintet", @@ -7034,16 +22113,11 @@ 1 *3 C 4V """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -7054,16 +22128,11 @@ 1 *3 C 4T """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -7074,16 +22143,11 @@ 1 *3 C 4S """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -7094,16 +22158,11 @@ 1 *3 N 3Q """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -7114,16 +22173,11 @@ 1 *3 N 3D """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -7131,20 +22185,15 @@ label = "CH_quartet", group = """ -1 *3 C 3Q {2,S} +1 *3 Cs 3Q {2,S} 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -7156,431 +22205,1207 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 390, - label = "O_atom_singlet", - group = -""" -1 *3 O 2S -""", + index = 393, + label = "Y_1centerquadrad", + group = "OR{C_quintet, C_triplet, C_singlet}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 391, - label = "CH2_singlet", + index = 394, + label = "N1d_R", group = """ -1 *3 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *1 N1d 0 2 {2,D} +2 *2 R!H 0 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 392, - label = "NH_singlet", + index = 3950, + label = "O_rad/OneDe", group = """ -1 *3 N 2S {2,S} -2 H 0 {1,S} +1 *3 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 393, - label = "Y_1centerquadrad", - group = "OR{C_quintet, C_triplet, C_singlet}", + index = 3960, + label = "O_rad/NonDe", + group = +""" +1 *3 O 1 {2,S} +2 {Cs,Os,Ss} 0 {1,S} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) - tree( """ -L1: XZ - L2: CZ - L3: Cd_Cd - L4: Cd/H2 - L5: Cd/H2_Cd/H2 - L5: Cd/H2_Cd/H/NonDe - L5: Cd/H2_Cd/H/OneDe - L5: Cd/H2_Cd/NonDe2 - L5: Cd/H2_Cd/NonDe/OneDe - L5: Cd/H2_Cd/TwoDe - L4: Cd/H/NonDe - L5: Cd/H/NonDe_Cd/H2 - L5: Cd/H/NonDe_Cd/H/NonDe - L6: Cd/H/Os_Cd/H/Cs - L5: Cd/H/NonDe_Cd/H/OneDe - L5: Cd/H/NonDe_Cd/NonDe2 - L5: Cd/H/NonDe_Cd/NonDe/OneDe - L5: Cd/H/NonDe_Cd/TwoDe - L4: Cd/H/OneDe - L5: Cd/H/OneDe_Cd/H2 - L5: Cd/H/OneDe_Cd/H/NonDe - L5: Cd/H/OneDe_Cd/H/OneDe - L5: Cd/H/OneDe_Cd/NonDe2 - L5: Cd/H/OneDe_Cd/NonDe/OneDe - L5: Cd/H/OneDe_Cd/TwoDe - L4: Cd/NonDe2 - L5: Cd/NonDe2_Cd/H2 - L5: Cd/NonDe2_Cd/H/NonDe - L5: Cd/NonDe2_Cd/H/OneDe - L5: Cd/NonDe2_Cd/NonDe2 - L5: Cd/NonDe2_Cd/NonDe/OneDe - L5: Cd/NonDe2_Cd/TwoDe - L4: Cd/NonDe/OneDe - L5: Cd/NonDe/OneDe_Cd/H2 - L5: Cd/NonDe/OneDe_Cd/H/NonDe - L5: Cd/NonDe/OneDe_Cd/H/OneDe - L5: Cd/NonDe/OneDe_Cd/NonDe2 - L5: Cd/NonDe/OneDe_Cd/NonDe/OneDe - L5: Cd/NonDe/OneDe_Cd/TwoDe - L4: Cd/TwoDe - L5: Cd/TwoDe_Cd/H2 - L5: Cd/TwoDe_Cd/H/NonDe - L5: Cd/TwoDe_Cd/H/OneDe - L5: Cd/TwoDe_Cd/NonDe2 - L5: Cd/TwoDe_Cd/NonDe/OneDe - L5: Cd/TwoDe_Cd/TwoDe - L3: Cd_Cdd - L4: Cd_Ca - L5: Cd/H2_Ca - L5: Cd/H/NonDe_Ca - L5: Cd/H/OneDe_Ca - L5: Cd/NonDe2_Ca - L5: Cd/NonDe/OneDe_Ca - L5: Cd/TwoDe_Ca - L4: Cd_Ck - L5: Cd/H2_Ck - L5: Cd/H/NonDe_Ck - L5: Cd/H/OneDe_Ck - L5: Cd/NonDe2_Ck - L5: Cd/NonDe/OneDe_Ck - L5: Cd/TwoDe_Ck - L3: Cdd_Cd - L4: Ca_Cd - L5: Ca_Cd/H2 - L5: Ca_Cd/H/NonDe - L5: Ca_Cd/H/OneDe - L5: Ca_Cd/NonDe2 - L5: Ca_Cd/NonDe/OneDe - L5: Ca_Cd/TwoDe - L4: Ck_Cd - L5: Ck_Cd/H2 - L5: Ck_Cd/H/NonDe - L5: Ck_Cd/H/OneDe - L5: Ck_Cd/NonDe2 - L5: Ck_Cd/NonDe/OneDe - L5: Ck_Cd/TwoDe +L1: R_R + L2: Cd_R + L3: Cdd_Od + L4: CO2 + L4: Ck_O + L4: C=S_O + L3: CO_O + L4: CO/H2_O + L4: CO/H/Nd_O + L5: CO/H/Cs + L4: CO/H/De_O + L4: CO/Nd2_O + L4: CO/Nd/De_O + L4: CO/De2_O + L3: Cdd_Sd + L4: Cdd-Sd_Sd + L3: Cds_Cdd + L4: Cds_Ca + L5: Cds-HH_Ca + L5: Cds-CsH_Ca + L5: Cds-CsCs_Ca + L5: Cds-OneDeH_Ca + L6: Cds-CtH_Ca + L6: Cds-CbH_Ca + L6: Cds-COH_Ca + L6: Cds-CdH_Ca + L6: Cds-C=SH_Ca + L5: Cds-OneDeCs_Ca + L6: Cds-CtCs_Ca + L6: Cds-CbCs_Ca + L6: Cds-COCs_Ca + L6: Cds-CdCs_Ca + L6: Cds-C=SCs_Ca + L5: Cds-TwoDe_Ca + L6: Cds-CtCt_Ca + L6: Cds-CtCb_Ca + L6: Cds-CtCO_Ca + L6: Cds-CbCb_Ca + L6: Cds-CbCO_Ca + L6: Cds-COCO_Ca + L6: Cds-CdCt_Ca + L6: Cds-CdCb_Ca + L6: Cds-CdCO_Ca + L6: Cds-CtC=S_Ca + L6: Cds-CbC=S_Ca + L6: Cds-COC=S_Ca + L6: Cds-CdCd_Ca + L6: Cds-CdC=S_Ca + L6: Cds-C=SC=S_Ca + L4: Cds_Ck + L5: Cds-HH_Ck + L5: Cds-CsH_Ck + L5: Cds-CsCs_Ck + L5: Cds-OneDeH_Ck + L5: Cds-OneDeCs_Ck + L5: Cds-TwoDe_Ck + L3: Cdd_Cds + L4: Ca_Cds + L5: Ca_Cds-HH + L5: Ca_Cds-CsH + L5: Ca_Cds-CsCs + L5: Ca_Cds-OneDeH + L6: Ca_Cds-CtH + L6: Ca_Cds-CbH + L6: Ca_Cds-COH + L6: Ca_Cds-CdH + L6: Ca_Cds-C=SH + L5: Ca_Cds-OneDeCs + L6: Ca_Cds-CtCs + L6: Ca_Cds-CbCs + L6: Ca_Cds-COCs + L6: Ca_Cds-CdCs + L6: Ca_Cds-C=SCs + L5: Ca_Cds-TwoDe + L6: Ca_Cds-CtCt + L6: Ca_Cds-CtCb + L6: Ca_Cds-CtCO + L6: Ca_Cds-CbCb + L6: Ca_Cds-CbCO + L6: Ca_Cds-COCO + L6: Ca_Cds-CdCt + L6: Ca_Cds-CdCb + L6: Ca_Cds-CdCO + L6: Ca_Cds-CtC=S + L6: Ca_Cds-CbC=S + L6: Ca_Cds-COC=S + L6: Ca_Cds-CdCd + L6: Ca_Cds-CdC=S + L6: Ca_Cds-C=SC=S + L4: Ck_Cds + L5: Ck_Cds-HH + L5: Ck_Cds-CsH + L5: Ck_Cds-CsCs + L5: Ck_Cds-OneDeH + L6: Ck_Cds-CtH + L6: Ck_Cds-CbH + L6: Ck_Cds-COH + L6: Ck_Cds-CdH + L6: Ck_Cds-C=SH + L5: Ck_Cds-OneDeCs + L6: Ck_Cds-CtCs + L6: Ck_Cds-CbCs + L6: Ck_Cds-COCs + L6: Ck_Cds-CdCs + L6: Ck_Cds-C=SCs + L5: Ck_Cds-TwoDe + L6: Ck_Cds-CtCt + L6: Ck_Cds-CtCb + L6: Ck_Cds-CtCO + L6: Ck_Cds-CbCb + L6: Ck_Cds-CbCO + L6: Ck_Cds-COCO + L6: Ck_Cds-CdCt + L6: Ck_Cds-CdCb + L6: Ck_Cds-CdCO + L6: Ck_Cds-CtC=S + L6: Ck_Cds-CbC=S + L6: Ck_Cds-COC=S + L6: Ck_Cds-CdCd + L6: Ck_Cds-CdC=S + L6: Ck_Cds-C=SC=S L3: Cdd_Cdd L4: Ca_Ca L4: Ck_Ck L4: Ca_Ck L4: Ck_Ca - L3: Cdd_Sd - L4: CS2 - L4: CS_O - L3: CO_O - L4: CO/H2_O - L4: CO/H/NonDe_O - L4: CO/H/OneDe_O - L4: CO/NonDe2_O - L4: CO/NonDe/OneDe_O - L4: CO/TwoDe_O - L3: CS_S - L4: CS/H2_S - L4: CS/H/NonDe_S - L5: CS/H/Cs_S - L5: CS/H/Os_S - L5: CS/H/Ss_S - L4: CS/H/OneDe_S - L4: CS/NonDe2_S - L5: CS/CsCs_S - L5: CS/CsOs_S - L5: CS/CsSs_S - L4: CS/NonDe/OneDe_S - L4: CS/TwoDe_S + L3: Cds_Sd + L4: Cds-HH_Sd + L4: Cds-CsH_Sd + L4: Cds-CsCs_Sd + L4: Cds-OsH_Sd + L4: Cds-OsCs_Sd + L4: Cds-SsH_Sd + L4: Cds-SsCs_Sd + L4: Cds-OneDeH_Sd + L5: Cds-CtH_Sd + L5: Cds-CbH_Sd + L5: Cds-COH_Sd + L5: Cds-CdH_Sd + L5: Cds-C=SH_Sd + L4: Cds-OneDeCs_Sd + L5: Cds-CtCs_Sd + L5: Cds-CbCs_Sd + L5: Cds-COCs_Sd + L5: Cds-CdCs_Sd + L5: Cds-C=SCs_Sd + L4: Cds-TwoDe_Sd + L5: Cds-CtCt_Sd + L5: Cds-CtCb_Sd + L5: Cds-CtCO_Sd + L5: Cds-CbCb_Sd + L5: Cds-CbCO_Sd + L5: Cds-COCO_Sd + L5: Cds-CdCt_Sd + L5: Cds-CdCb_Sd + L5: Cds-CdCO_Sd + L5: Cds-CtC=S_Sd + L5: Cds-CbC=S_Sd + L5: Cds-COC=S_Sd + L5: Cds-CdCd_Sd + L5: Cds-CdC=S_Sd + L5: Cds-C=SC=S_Sd + L3: Cds_Nd + L4: Cds_N3d + L5: Cds-HH_N3d + L5: Cds-NonDeH_N3d + L5: Cds-NonDe2_N3d + L3: Cds_Cds + L4: Cds-HH_Cds + L5: Cds-HH_Cds-HH + L5: Cds-HH_Cds-CsH + L6: Cds-HH_Cds-Cs\Os/H + L6: Cds-HH_Cds-Cs\H3/H + L5: Cds-HH_Cds-CsCs + L5: Cds-HH_Cds-OsH + L5: Cds-HH_Cds-OsCs + L5: Cds-HH_Cds-OsOs + L5: Cds-HH_Cds-SsH + L5: Cds-HH_Cds-SsCs + L5: Cds-HH_Cds-SsOs + L5: Cds-HH_Cds-SsSs + L5: Cds-HH_Cds-OneDe + L6: Cds-HH_Cds-OneDeH + L7: Cds-HH_Cds-CtH + L7: Cds-HH_Cds-CbH + L7: Cds-HH_Cds-COH + L7: Cds-HH_Cds-CdH + L7: Cds-HH_Cds-C=SH + L6: Cds-HH_Cds-OneDeCs + L7: Cds-HH_Cds-CtCs + L7: Cds-HH_Cds-CbCs + L7: Cds-HH_Cds-COCs + L7: Cds-HH_Cds-CdCs + L7: Cds-HH_Cds-C=SCs + L6: Cds-HH_Cds-OneDeOs + L7: Cds-HH_Cds-CtOs + L7: Cds-HH_Cds-CbOs + L7: Cds-HH_Cds-COOs + L7: Cds-HH_Cds-CdOs + L7: Cds-HH_Cds-C=SOs + L6: Cds-HH_Cds-OneDeSs + L7: Cds-HH_Cds-CtSs + L7: Cds-HH_Cds-CbSs + L7: Cds-HH_Cds-COSs + L7: Cds-HH_Cds-CdSs + L7: Cds-HH_Cds-C=SSs + L5: Cds-HH_Cds-TwoDe + L6: Cds-HH_Cds-CtCt + L6: Cds-HH_Cds-CtCb + L6: Cds-HH_Cds-CtCO + L6: Cds-HH_Cds-CbCb + L6: Cds-HH_Cds-CbCO + L6: Cds-HH_Cds-COCO + L6: Cds-HH_Cds-CdCt + L6: Cds-HH_Cds-CdCb + L6: Cds-HH_Cds-CdCO + L6: Cds-HH_Cds-CtC=S + L6: Cds-HH_Cds-CbC=S + L6: Cds-HH_Cds-COC=S + L6: Cds-HH_Cds-CdCd + L6: Cds-HH_Cds-CdC=S + L6: Cds-HH_Cds-C=SC=S + L4: Cds-CsH_Cds + L5: Cds-CsH_Cds-HH + L6: Cds-Cs\Os/H_Cds-HH + L5: Cds-CsH_Cds-CsH + L5: Cds-CsH_Cds-CsCs + L5: Cds-CsH_Cds-OsH + L5: Cds-CsH_Cds-OsCs + L5: Cds-CsH_Cds-OsOs + L5: Cds-CsH_Cds-SsH + L5: Cds-CsH_Cds-SsCs + L5: Cds-CsH_Cds-SsOs + L5: Cds-CsH_Cds-SsSs + L5: Cds-CsH_Cds-OneDe + L6: Cds-CsH_Cds-OneDeH + L7: Cds-CsH_Cds-CtH + L7: Cds-CsH_Cds-CbH + L7: Cds-CsH_Cds-COH + L7: Cds-CsH_Cds-CdH + L7: Cds-CsH_Cds-C=SH + L6: Cds-CsH_Cds-OneDeCs + L7: Cds-CsH_Cds-CtCs + L7: Cds-CsH_Cds-CbCs + L7: Cds-CsH_Cds-COCs + L7: Cds-CsH_Cds-CdCs + L7: Cds-CsH_Cds-C=SCs + L6: Cds-CsH_Cds-OneDeOs + L7: Cds-CsH_Cds-CtOs + L7: Cds-CsH_Cds-CbOs + L7: Cds-CsH_Cds-COOs + L7: Cds-CsH_Cds-CdOs + L7: Cds-CsH_Cds-C=SOs + L6: Cds-CsH_Cds-OneDeSs + L7: Cds-CsH_Cds-CtSs + L7: Cds-CsH_Cds-CbSs + L7: Cds-CsH_Cds-COSs + L7: Cds-CsH_Cds-CdSs + L7: Cds-CsH_Cds-C=SSs + L5: Cds-CsH_Cds-TwoDe + L6: Cds-CsH_Cds-CtCt + L6: Cds-CsH_Cds-CtCb + L6: Cds-CsH_Cds-CtCO + L6: Cds-CsH_Cds-CbCb + L6: Cds-CsH_Cds-CbCO + L6: Cds-CsH_Cds-COCO + L6: Cds-CsH_Cds-CdCt + L6: Cds-CsH_Cds-CdCb + L6: Cds-CsH_Cds-CdCO + L6: Cds-CsH_Cds-CtC=S + L6: Cds-CsH_Cds-CbC=S + L6: Cds-CsH_Cds-COC=S + L6: Cds-CsH_Cds-CdCd + L6: Cds-CsH_Cds-CdC=S + L6: Cds-CsH_Cds-C=SC=S + L4: Cds-CsCs_Cds + L5: Cds-CsCs_Cds-HH + L5: Cds-CsCs_Cds-CsH + L5: Cds-CsCs_Cds-CsCs + L5: Cds-CsCs_Cds-OsH + L5: Cds-CsCs_Cds-OsCs + L5: Cds-CsCs_Cds-OsOs + L5: Cds-CsCs_Cds-SsH + L5: Cds-CsCs_Cds-SsCs + L5: Cds-CsCs_Cds-SsOs + L5: Cds-CsCs_Cds-SsSs + L5: Cds-CsCs_Cds-OneDe + L6: Cds-CsCs_Cds-OneDeH + L7: Cds-CsCs_Cds-CtH + L7: Cds-CsCs_Cds-CbH + L7: Cds-CsCs_Cds-COH + L7: Cds-CsCs_Cds-CdH + L7: Cds-CsCs_Cds-C=SH + L6: Cds-CsCs_Cds-OneDeCs + L7: Cds-CsCs_Cds-CtCs + L7: Cds-CsCs_Cds-CbCs + L7: Cds-CsCs_Cds-COCs + L7: Cds-CsCs_Cds-CdCs + L7: Cds-CsCs_Cds-C=SCs + L6: Cds-CsCs_Cds-OneDeOs + L7: Cds-CsCs_Cds-CtOs + L7: Cds-CsCs_Cds-CbOs + L7: Cds-CsCs_Cds-COOs + L7: Cds-CsCs_Cds-CdOs + L7: Cds-CsCs_Cds-C=SOs + L6: Cds-CsCs_Cds-OneDeSs + L7: Cds-CsCs_Cds-CtSs + L7: Cds-CsCs_Cds-CbSs + L7: Cds-CsCs_Cds-COSs + L7: Cds-CsCs_Cds-CdSs + L7: Cds-CsCs_Cds-C=SSs + L5: Cds-CsCs_Cds-TwoDe + L6: Cds-CsCs_Cds-CtCt + L6: Cds-CsCs_Cds-CtCb + L6: Cds-CsCs_Cds-CtCO + L6: Cds-CsCs_Cds-CbCb + L6: Cds-CsCs_Cds-CbCO + L6: Cds-CsCs_Cds-COCO + L6: Cds-CsCs_Cds-CdCt + L6: Cds-CsCs_Cds-CdCb + L6: Cds-CsCs_Cds-CdCO + L6: Cds-CsCs_Cds-CtC=S + L6: Cds-CsCs_Cds-CbC=S + L6: Cds-CsCs_Cds-COC=S + L6: Cds-CsCs_Cds-CdCd + L6: Cds-CsCs_Cds-CdC=S + L6: Cds-CsCs_Cds-C=SC=S + L4: Cds-SsH_Cds + L4: Cds-SsCs_Cds + L4: Cds-SsSs_Cds + L4: Cds-OsH_Cds + L5: Cds-OsH_Cds-CsH + L4: Cds-OsCs_Cds + L4: Cds-OsOs_Cds + L4: Cds-OsSs_Cds + L4: Cds-OneDe_Cds + L5: Cds-OneDeH_Cds + L6: Cds-CtH_Cds + L7: Cds-CtH_Cds-HH + L7: Cds-CtH_Cds-CsH + L7: Cds-CtH_Cds-CsCs + L7: Cds-CtH_Cds-OsH + L7: Cds-CtH_Cds-OsCs + L7: Cds-CtH_Cds-OsOs + L7: Cds-CtH_Cds-SsH + L7: Cds-CtH_Cds-SsCs + L7: Cds-CtH_Cds-SsOs + L7: Cds-CtH_Cds-SsSs + L7: Cds-CtH_Cds-OneDe + L8: Cds-CtH_Cds-OneDeH + L9: Cds-CtH_Cds-CtH + L9: Cds-CtH_Cds-CbH + L9: Cds-CtH_Cds-COH + L9: Cds-CtH_Cds-CdH + L9: Cds-CtH_Cds-C=SH + L8: Cds-CtH_Cds-OneDeCs + L9: Cds-CtH_Cds-CtCs + L9: Cds-CtH_Cds-CbCs + L9: Cds-CtH_Cds-COCs + L9: Cds-CtH_Cds-CdCs + L9: Cds-CtH_Cds-C=SCs + L8: Cds-CtH_Cds-OneDeOs + L9: Cds-CtH_Cds-CtOs + L9: Cds-CtH_Cds-CbOs + L9: Cds-CtH_Cds-COOs + L9: Cds-CtH_Cds-CdOs + L9: Cds-CtH_Cds-C=SOs + L8: Cds-CtH_Cds-OneDeSs + L9: Cds-CtH_Cds-CtSs + L9: Cds-CtH_Cds-CbSs + L9: Cds-CtH_Cds-COSs + L9: Cds-CtH_Cds-CdSs + L9: Cds-CtH_Cds-C=SSs + L7: Cds-CtH_Cds-TwoDe + L8: Cds-CtH_Cds-CtCt + L8: Cds-CtH_Cds-CtCb + L8: Cds-CtH_Cds-CtCO + L8: Cds-CtH_Cds-CbCb + L8: Cds-CtH_Cds-CbCO + L8: Cds-CtH_Cds-COCO + L8: Cds-CtH_Cds-CdCt + L8: Cds-CtH_Cds-CdCb + L8: Cds-CtH_Cds-CdCO + L8: Cds-CtH_Cds-CtC=S + L8: Cds-CtH_Cds-CbC=S + L8: Cds-CtH_Cds-COC=S + L8: Cds-CtH_Cds-CdCd + L8: Cds-CtH_Cds-CdC=S + L8: Cds-CtH_Cds-C=SC=S + L6: Cds-CbH_Cds + L7: Cds-CbH_Cds-HH + L7: Cds-CbH_Cds-CsH + L7: Cds-CbH_Cds-CsCs + L7: Cds-CbH_Cds-OsH + L7: Cds-CbH_Cds-OsCs + L7: Cds-CbH_Cds-OsOs + L7: Cds-CbH_Cds-SsH + L7: Cds-CbH_Cds-SsCs + L7: Cds-CbH_Cds-SsOs + L7: Cds-CbH_Cds-SsSs + L7: Cds-CbH_Cds-OneDe + L8: Cds-CbH_Cds-OneDeH + L9: Cds-CbH_Cds-CtH + L9: Cds-CbH_Cds-CbH + L9: Cds-CbH_Cds-COH + L9: Cds-CbH_Cds-CdH + L9: Cds-CbH_Cds-C=SH + L8: Cds-CbH_Cds-OneDeCs + L9: Cds-CbH_Cds-CtCs + L9: Cds-CbH_Cds-CbCs + L9: Cds-CbH_Cds-COCs + L9: Cds-CbH_Cds-CdCs + L9: Cds-CbH_Cds-C=SCs + L8: Cds-CbH_Cds-OneDeOs + L9: Cds-CbH_Cds-CtOs + L9: Cds-CbH_Cds-CbOs + L9: Cds-CbH_Cds-COOs + L9: Cds-CbH_Cds-CdOs + L9: Cds-CbH_Cds-C=SOs + L8: Cds-CbH_Cds-OneDeSs + L9: Cds-CbH_Cds-CtSs + L9: Cds-CbH_Cds-CbSs + L9: Cds-CbH_Cds-COSs + L9: Cds-CbH_Cds-CdSs + L9: Cds-CbH_Cds-C=SSs + L7: Cds-CbH_Cds-TwoDe + L8: Cds-CbH_Cds-CtCt + L8: Cds-CbH_Cds-CtCb + L8: Cds-CbH_Cds-CtCO + L8: Cds-CbH_Cds-CbCb + L8: Cds-CbH_Cds-CbCO + L8: Cds-CbH_Cds-COCO + L8: Cds-CbH_Cds-CdCt + L8: Cds-CbH_Cds-CdCb + L8: Cds-CbH_Cds-CdCO + L8: Cds-CbH_Cds-CtC=S + L8: Cds-CbH_Cds-CbC=S + L8: Cds-CbH_Cds-COC=S + L8: Cds-CbH_Cds-CdCd + L8: Cds-CbH_Cds-CdC=S + L8: Cds-CbH_Cds-C=SC=S + L6: Cds-COH_Cds + L6: Cds-CdH_Cds + L7: Cds-CdH_Cds-HH + L7: Cds-CdH_Cds-CsH + L7: Cds-CdH_Cds-CsCs + L7: Cds-CdH_Cds-OsH + L7: Cds-CdH_Cds-OsCs + L7: Cds-CdH_Cds-OsOs + L7: Cds-CdH_Cds-SsH + L7: Cds-CdH_Cds-SsCs + L7: Cds-CdH_Cds-SsOs + L7: Cds-CdH_Cds-SsSs + L7: Cds-CdH_Cds-OneDe + L8: Cds-CdH_Cds-OneDeH + L9: Cds-CdH_Cds-CtH + L9: Cds-CdH_Cds-CbH + L9: Cds-CdH_Cds-COH + L9: Cds-CdH_Cds-CdH + L9: Cds-CdH_Cds-C=SH + L8: Cds-CdH_Cds-OneDeCs + L9: Cds-CdH_Cds-CtCs + L9: Cds-CdH_Cds-CbCs + L9: Cds-CdH_Cds-COCs + L9: Cds-CdH_Cds-CdCs + L9: Cds-CdH_Cds-C=SCs + L8: Cds-CdH_Cds-OneDeOs + L9: Cds-CdH_Cds-CtOs + L9: Cds-CdH_Cds-CbOs + L9: Cds-CdH_Cds-COOs + L9: Cds-CdH_Cds-CdOs + L9: Cds-CdH_Cds-C=SOs + L8: Cds-CdH_Cds-OneDeSs + L9: Cds-CdH_Cds-CtSs + L9: Cds-CdH_Cds-CbSs + L9: Cds-CdH_Cds-COSs + L9: Cds-CdH_Cds-CdSs + L9: Cds-CdH_Cds-C=SSs + L7: Cds-CdH_Cds-TwoDe + L8: Cds-CdH_Cds-CtCt + L8: Cds-CdH_Cds-CtCb + L8: Cds-CdH_Cds-CtCO + L8: Cds-CdH_Cds-CbCb + L8: Cds-CdH_Cds-CbCO + L8: Cds-CdH_Cds-COCO + L8: Cds-CdH_Cds-CdCt + L8: Cds-CdH_Cds-CdCb + L8: Cds-CdH_Cds-CdCO + L8: Cds-CdH_Cds-CtC=S + L8: Cds-CdH_Cds-CbC=S + L8: Cds-CdH_Cds-COC=S + L8: Cds-CdH_Cds-CdCd + L8: Cds-CdH_Cds-CdC=S + L8: Cds-CdH_Cds-C=SC=S + L6: Cds-C=SH_Cds + L5: Cds-OneDeCs_Cds + L6: Cds-CtCs_Cds + L7: Cds-CtCs_Cds-HH + L7: Cds-CtCs_Cds-CsH + L7: Cds-CtCs_Cds-CsCs + L7: Cds-CtCs_Cds-OsH + L7: Cds-CtCs_Cds-OsCs + L7: Cds-CtCs_Cds-OsOs + L7: Cds-CtCs_Cds-SsH + L7: Cds-CtCs_Cds-SsCs + L7: Cds-CtCs_Cds-SsOs + L7: Cds-CtCs_Cds-SsSs + L7: Cds-CtCs_Cds-OneDe + L8: Cds-CtCs_Cds-OneDeH + L9: Cds-CtCs_Cds-CtH + L9: Cds-CtCs_Cds-CbH + L9: Cds-CtCs_Cds-COH + L9: Cds-CtCs_Cds-CdH + L9: Cds-CtCs_Cds-C=SH + L8: Cds-CtCs_Cds-OneDeCs + L9: Cds-CtCs_Cds-CtCs + L9: Cds-CtCs_Cds-CbCs + L9: Cds-CtCs_Cds-COCs + L9: Cds-CtCs_Cds-CdCs + L9: Cds-CtCs_Cds-C=SCs + L8: Cds-CtCs_Cds-OneDeOs + L9: Cds-CtCs_Cds-CtOs + L9: Cds-CtCs_Cds-CbOs + L9: Cds-CtCs_Cds-COOs + L9: Cds-CtCs_Cds-CdOs + L9: Cds-CtCs_Cds-C=SOs + L8: Cds-CtCs_Cds-OneDeSs + L9: Cds-CtCs_Cds-CtSs + L9: Cds-CtCs_Cds-CbSs + L9: Cds-CtCs_Cds-COSs + L9: Cds-CtCs_Cds-CdSs + L9: Cds-CtCs_Cds-C=SSs + L7: Cds-CtCs_Cds-TwoDe + L8: Cds-CtCs_Cds-CtCt + L8: Cds-CtCs_Cds-CtCb + L8: Cds-CtCs_Cds-CtCO + L8: Cds-CtCs_Cds-CbCb + L8: Cds-CtCs_Cds-CbCO + L8: Cds-CtCs_Cds-COCO + L8: Cds-CtCs_Cds-CdCt + L8: Cds-CtCs_Cds-CdCb + L8: Cds-CtCs_Cds-CdCO + L8: Cds-CtCs_Cds-CtC=S + L8: Cds-CtCs_Cds-CbC=S + L8: Cds-CtCs_Cds-COC=S + L8: Cds-CtCs_Cds-CdCd + L8: Cds-CtCs_Cds-CdC=S + L8: Cds-CtCs_Cds-C=SC=S + L6: Cds-CbCs_Cds + L7: Cds-CbCs_Cds-HH + L7: Cds-CbCs_Cds-CsH + L7: Cds-CbCs_Cds-CsCs + L7: Cds-CbCs_Cds-OsH + L7: Cds-CbCs_Cds-OsCs + L7: Cds-CbCs_Cds-OsOs + L7: Cds-CbCs_Cds-SsH + L7: Cds-CbCs_Cds-SsCs + L7: Cds-CbCs_Cds-SsOs + L7: Cds-CbCs_Cds-SsSs + L7: Cds-CbCs_Cds-OneDe + L8: Cds-CbCs_Cds-OneDeH + L9: Cds-CbCs_Cds-CtH + L9: Cds-CbCs_Cds-CbH + L9: Cds-CbCs_Cds-COH + L9: Cds-CbCs_Cds-CdH + L9: Cds-CbCs_Cds-C=SH + L8: Cds-CbCs_Cds-OneDeCs + L9: Cds-CbCs_Cds-CtCs + L9: Cds-CbCs_Cds-CbCs + L9: Cds-CbCs_Cds-COCs + L9: Cds-CbCs_Cds-CdCs + L9: Cds-CbCs_Cds-C=SCs + L8: Cds-CbCs_Cds-OneDeOs + L9: Cds-CbCs_Cds-CtOs + L9: Cds-CbCs_Cds-CbOs + L9: Cds-CbCs_Cds-COOs + L9: Cds-CbCs_Cds-CdOs + L9: Cds-CbCs_Cds-C=SOs + L8: Cds-CbCs_Cds-OneDeSs + L9: Cds-CbCs_Cds-CtSs + L9: Cds-CbCs_Cds-CbSs + L9: Cds-CbCs_Cds-COSs + L9: Cds-CbCs_Cds-CdSs + L9: Cds-CbCs_Cds-C=SSs + L7: Cds-CbCs_Cds-TwoDe + L8: Cds-CbCs_Cds-CtCt + L8: Cds-CbCs_Cds-CtCb + L8: Cds-CbCs_Cds-CtCO + L8: Cds-CbCs_Cds-CbCb + L8: Cds-CbCs_Cds-CbCO + L8: Cds-CbCs_Cds-COCO + L8: Cds-CbCs_Cds-CdCt + L8: Cds-CbCs_Cds-CdCb + L8: Cds-CbCs_Cds-CdCO + L8: Cds-CbCs_Cds-CtC=S + L8: Cds-CbCs_Cds-CbC=S + L8: Cds-CbCs_Cds-COC=S + L8: Cds-CbCs_Cds-CdCd + L8: Cds-CbCs_Cds-CdC=S + L8: Cds-CbCs_Cds-C=SC=S + L6: Cds-COCs_Cds + L6: Cds-CdCs_Cds + L7: Cds-CdCs_Cds-HH + L7: Cds-CdCs_Cds-CsH + L7: Cds-CdCs_Cds-CsCs + L7: Cds-CdCs_Cds-OsH + L7: Cds-CdCs_Cds-OsCs + L7: Cds-CdCs_Cds-OsOs + L7: Cds-CdCs_Cds-SsH + L7: Cds-CdCs_Cds-SsCs + L7: Cds-CdCs_Cds-SsOs + L7: Cds-CdCs_Cds-SsSs + L7: Cds-CdCs_Cds-OneDe + L8: Cds-CdCs_Cds-OneDeH + L9: Cds-CdCs_Cds-CtH + L9: Cds-CdCs_Cds-CbH + L9: Cds-CdCs_Cds-COH + L9: Cds-CdCs_Cds-CdH + L9: Cds-CdCs_Cds-C=SH + L8: Cds-CdCs_Cds-OneDeCs + L9: Cds-CdCs_Cds-CtCs + L9: Cds-CdCs_Cds-CbCs + L9: Cds-CdCs_Cds-COCs + L9: Cds-CdCs_Cds-CdCs + L9: Cds-CdCs_Cds-C=SCs + L8: Cds-CdCs_Cds-OneDeOs + L9: Cds-CdCs_Cds-CtOs + L9: Cds-CdCs_Cds-CbOs + L9: Cds-CdCs_Cds-COOs + L9: Cds-CdCs_Cds-CdOs + L9: Cds-CdCs_Cds-C=SOs + L8: Cds-CdCs_Cds-OneDeSs + L9: Cds-CdCs_Cds-CtSs + L9: Cds-CdCs_Cds-CbSs + L9: Cds-CdCs_Cds-COSs + L9: Cds-CdCs_Cds-CdSs + L9: Cds-CdCs_Cds-C=SSs + L7: Cds-CdCs_Cds-TwoDe + L8: Cds-CdCs_Cds-CtCt + L8: Cds-CdCs_Cds-CtCb + L8: Cds-CdCs_Cds-CtCO + L8: Cds-CdCs_Cds-CbCb + L8: Cds-CdCs_Cds-CbCO + L8: Cds-CdCs_Cds-COCO + L8: Cds-CdCs_Cds-CdCt + L8: Cds-CdCs_Cds-CdCb + L8: Cds-CdCs_Cds-CdCO + L8: Cds-CdCs_Cds-CtC=S + L8: Cds-CdCs_Cds-CbC=S + L8: Cds-CdCs_Cds-COC=S + L8: Cds-CdCs_Cds-CdCd + L8: Cds-CdCs_Cds-CdC=S + L8: Cds-CdCs_Cds-C=SC=S + L6: Cds-C=SCs_Cds + L5: Cds-OneDeSs_Cds + L6: Cds-CtSs_Cds + L6: Cds-CbSs_Cds + L6: Cds-COSs_Cds + L6: Cds-CdSs_Cds + L6: Cds-C=SSs_Cds + L5: Cds-OneDeOs_Cds + L6: Cds-CtOs_Cds + L6: Cds-CbOs_Cds + L6: Cds-COOs_Cds + L6: Cds-CdOs_Cds + L6: Cds-C=SOs_Cds + L4: Cds-TwoDe_Cds + L5: Cds-CtCt_Cds + L6: Cds-CtCt_Cds-HH + L6: Cds-CtCt_Cds-CsH + L6: Cds-CtCt_Cds-CsCs + L6: Cds-CtCt_Cds-OsH + L6: Cds-CtCt_Cds-OsCs + L6: Cds-CtCt_Cds-OsOs + L6: Cds-CtCt_Cds-SsH + L6: Cds-CtCt_Cds-SsCs + L6: Cds-CtCt_Cds-SsOs + L6: Cds-CtCt_Cds-SsSs + L6: Cds-CtCt_Cds-OneDe + L7: Cds-CtCt_Cds-OneDeH + L8: Cds-CtCt_Cds-CtH + L8: Cds-CtCt_Cds-CbH + L8: Cds-CtCt_Cds-COH + L8: Cds-CtCt_Cds-CdH + L8: Cds-CtCt_Cds-C=SH + L7: Cds-CtCt_Cds-OneDeCs + L8: Cds-CtCt_Cds-CtCs + L8: Cds-CtCt_Cds-CbCs + L8: Cds-CtCt_Cds-COCs + L8: Cds-CtCt_Cds-CdCs + L8: Cds-CtCt_Cds-C=SCs + L7: Cds-CtCt_Cds-OneDeOs + L8: Cds-CtCt_Cds-CtOs + L8: Cds-CtCt_Cds-CbOs + L8: Cds-CtCt_Cds-COOs + L8: Cds-CtCt_Cds-CdOs + L8: Cds-CtCt_Cds-C=SOs + L7: Cds-CtCt_Cds-OneDeSs + L8: Cds-CtCt_Cds-CtSs + L8: Cds-CtCt_Cds-CbSs + L8: Cds-CtCt_Cds-COSs + L8: Cds-CtCt_Cds-CdSs + L8: Cds-CtCt_Cds-C=SSs + L6: Cds-CtCt_Cds-TwoDe + L7: Cds-CtCt_Cds-CtCt + L7: Cds-CtCt_Cds-CtCb + L7: Cds-CtCt_Cds-CtCO + L7: Cds-CtCt_Cds-CbCb + L7: Cds-CtCt_Cds-CbCO + L7: Cds-CtCt_Cds-COCO + L7: Cds-CtCt_Cds-CdCt + L7: Cds-CtCt_Cds-CdCb + L7: Cds-CtCt_Cds-CdCO + L7: Cds-CtCt_Cds-CtC=S + L7: Cds-CtCt_Cds-CbC=S + L7: Cds-CtCt_Cds-COC=S + L7: Cds-CtCt_Cds-CdCd + L7: Cds-CtCt_Cds-CdC=S + L7: Cds-CtCt_Cds-C=SC=S + L5: Cds-CtCb_Cds + L5: Cds-CtCO_Cds + L5: Cds-CbCb_Cds + L5: Cds-CbCO_Cds + L5: Cds-COCO_Cds + L5: Cds-CdCt_Cds + L6: Cds-CdCt_Cds-HH + L6: Cds-CdCt_Cds-CsH + L6: Cds-CdCt_Cds-CsCs + L6: Cds-CdCt_Cds-OsH + L6: Cds-CdCt_Cds-OsCs + L6: Cds-CdCt_Cds-OsOs + L6: Cds-CdCt_Cds-SsH + L6: Cds-CdCt_Cds-SsCs + L6: Cds-CdCt_Cds-SsOs + L6: Cds-CdCt_Cds-SsSs + L6: Cds-CdCt_Cds-OneDe + L7: Cds-CdCt_Cds-OneDeH + L8: Cds-CdCt_Cds-CtH + L8: Cds-CdCt_Cds-CbH + L8: Cds-CdCt_Cds-COH + L8: Cds-CdCt_Cds-CdH + L8: Cds-CdCt_Cds-C=SH + L7: Cds-CdCt_Cds-OneDeCs + L8: Cds-CdCt_Cds-CtCs + L8: Cds-CdCt_Cds-CbCs + L8: Cds-CdCt_Cds-COCs + L8: Cds-CdCt_Cds-CdCs + L8: Cds-CdCt_Cds-C=SCs + L7: Cds-CdCt_Cds-OneDeOs + L8: Cds-CdCt_Cds-CtOs + L8: Cds-CdCt_Cds-CbOs + L8: Cds-CdCt_Cds-COOs + L8: Cds-CdCt_Cds-CdOs + L8: Cds-CdCt_Cds-C=SOs + L7: Cds-CdCt_Cds-OneDeSs + L8: Cds-CdCt_Cds-CtSs + L8: Cds-CdCt_Cds-CbSs + L8: Cds-CdCt_Cds-COSs + L8: Cds-CdCt_Cds-CdSs + L8: Cds-CdCt_Cds-C=SSs + L6: Cds-CdCt_Cds-TwoDe + L7: Cds-CdCt_Cds-CtCt + L7: Cds-CdCt_Cds-CtCb + L7: Cds-CdCt_Cds-CtCO + L7: Cds-CdCt_Cds-CbCb + L7: Cds-CdCt_Cds-CbCO + L7: Cds-CdCt_Cds-COCO + L7: Cds-CdCt_Cds-CdCt + L7: Cds-CdCt_Cds-CdCb + L7: Cds-CdCt_Cds-CdCO + L7: Cds-CdCt_Cds-CtC=S + L7: Cds-CdCt_Cds-CbC=S + L7: Cds-CdCt_Cds-COC=S + L7: Cds-CdCt_Cds-CdCd + L7: Cds-CdCt_Cds-CdC=S + L7: Cds-CdCt_Cds-C=SC=S + L5: Cds-CdCb_Cds + L5: Cds-CdCO_Cds + L5: Cds-CtC=S_Cds + L5: Cds-CbC=S_Cds + L5: Cds-COC=S_Cds + L5: Cds-CdCd_Cds + L6: Cds-CdCd_Cds-HH + L6: Cds-CdCd_Cds-CsH + L6: Cds-CdCd_Cds-CsCs + L6: Cds-CdCd_Cds-OsH + L6: Cds-CdCd_Cds-OsCs + L6: Cds-CdCd_Cds-OsOs + L6: Cds-CdCd_Cds-SsH + L6: Cds-CdCd_Cds-SsCs + L6: Cds-CdCd_Cds-SsOs + L6: Cds-CdCd_Cds-SsSs + L6: Cds-CdCd_Cds-OneDe + L7: Cds-CdCd_Cds-OneDeH + L8: Cds-CdCd_Cds-CtH + L8: Cds-CdCd_Cds-CbH + L8: Cds-CdCd_Cds-COH + L8: Cds-CdCd_Cds-CdH + L8: Cds-CdCd_Cds-C=SH + L7: Cds-CdCd_Cds-OneDeCs + L8: Cds-CdCd_Cds-CtCs + L8: Cds-CdCd_Cds-CbCs + L8: Cds-CdCd_Cds-COCs + L8: Cds-CdCd_Cds-CdCs + L8: Cds-CdCd_Cds-C=SCs + L7: Cds-CdCd_Cds-OneDeOs + L8: Cds-CdCd_Cds-CtOs + L8: Cds-CdCd_Cds-CbOs + L8: Cds-CdCd_Cds-COOs + L8: Cds-CdCd_Cds-CdOs + L8: Cds-CdCd_Cds-C=SOs + L7: Cds-CdCd_Cds-OneDeSs + L8: Cds-CdCd_Cds-CtSs + L8: Cds-CdCd_Cds-CbSs + L8: Cds-CdCd_Cds-COSs + L8: Cds-CdCd_Cds-CdSs + L8: Cds-CdCd_Cds-C=SSs + L6: Cds-CdCd_Cds-TwoDe + L7: Cds-CdCd_Cds-CtCt + L7: Cds-CdCd_Cds-CtCb + L7: Cds-CdCd_Cds-CtCO + L7: Cds-CdCd_Cds-CbCb + L7: Cds-CdCd_Cds-CbCO + L7: Cds-CdCd_Cds-COCO + L7: Cds-CdCd_Cds-CdCt + L7: Cds-CdCd_Cds-CdCb + L7: Cds-CdCd_Cds-CdCO + L7: Cds-CdCd_Cds-CtC=S + L7: Cds-CdCd_Cds-CbC=S + L7: Cds-CdCd_Cds-COC=S + L7: Cds-CdCd_Cds-CdCd + L7: Cds-CdCd_Cds-CdC=S + L7: Cds-CdCd_Cds-C=SC=S + L5: Cds-CdC=S_Cds + L5: Cds-C=SC=S_Cds + L4: Cds-OJH_Cds + L5: Cds-OJH_Cds-HH + L5: Cds-OJH_Cds-CsH + L4: Cds-OJNonDe_Cds + L5: Cds-OJCs_Cds-HH + L4: Cds-OJDe_Cds + L2: Ct_R L3: Ct_Ct - L4: Ct/H_Ct/H - L4: Ct/H_Ct/NonDe - L4: Ct/H_Ct/OneDe - L4: Ct/NonDe_Ct/H - L4: Ct/NonDe_Ct/NonDe - L4: Ct/NonDe_Ct/OneDe - L4: Ct/OneDe_Ct/H - L4: Ct/OneDe_Ct/NonDe - L4: Ct/OneDe_Ct/OneDe - L3: Ct_N + L4: Ct-H_Ct-H + L4: Ct-H_Ct-Cs + L4: Ct-Cs_Ct-H + L4: Ct-Cs_Ct-Cs + L4: Ct-H_Ct-De + L5: Ct-H_Ct-Ct + L5: Ct-H_Ct-Cb + L5: Ct-H_Ct-CO + L5: Ct-H_Ct-Cd + L5: Ct-H_Ct-C=S + L4: Ct-Cs_Ct-De + L5: Ct-Cs_Ct-Ct + L5: Ct-Cs_Ct-Cb + L5: Ct-Cs_Ct-CO + L5: Ct-Cs_Ct-Cd + L5: Ct-Cs_Ct-C=S + L4: Ct-De_Ct-H + L5: Ct-Cb_Ct-H + L5: Ct-CO_Ct-H + L5: Ct-Cd_Ct-H + L5: Ct-Ct_Ct-H + L5: Ct-C=S_Ct-H + L4: Ct-De_Ct-Cs + L5: Ct-Cb_Ct-Cs + L5: Ct-CO_Ct-Cs + L5: Ct-Cd_Ct-Cs + L5: Ct-Ct_Ct-Cs + L5: Ct-C=S_Ct-Cs + L4: Ct-De_Ct-De + L5: Ct-Ct_Ct-Ct + L5: Ct-Cd_Ct-Ct + L5: Ct-Ct_Ct-Cd + L5: Ct-Cd_Ct-Cd + L3: Ct_Nt L4: Ct_N3t - L5: Ct/H_N3t - L5: Ct/NonDe_N3t - L5: Ct/OneDe_N3t - L5: Ct_N5t - L3: Cdd_Od - L4: CO2 - L4: Ck_O - L3: Cds_N - L4: Cds_N3d - L5: Cds/H2_N3d - L5: Cds_sec_N3d - L5: Cds_ter_N3d - L2: OCO - L2: OSi - L2: SZ + L5: Ct-H_N3t + L5: Ct-NonDe_N3t + L5: Ct-OneDe_N3t + L4: Ct_N5t + L2: Od_R + L3: Od_Cdd + L4: Od_Cdd-Od + L3: Od_Cd + L4: Od_Cd-CsH + L3: Od_Nd + L4: Od_N3d + L4: Od_N5d + L2: Nd_R + L3: N1d_R + L3: N3d_R + L4: N3d_Cd + L5: N3d_Cds + L6: N3d-H_Cds + L7: N3d-H_Cds-HH + L7: N3d-H_Cds-NonDeH + L7: N3d-H_Cds-NonDe2 + L6: N3d-NonDe_Cds + L6: N3d-OneDe_Cds + L5: N3d_Cdd + L4: N3d_Od + L5: N3d-H_Od + L5: N3d-NonDe_Od + L5: N3d-OneDe_Od + L4: N3d_Nd + L5: N3d_N3d + L6: N3d-H_N3d + L7: N3d-H_N3d-H + L7: N3d-H_N3d-NonDe + L7: N3d-H_N3d-OneDe + L6: N3d-NonDe_N3d + L6: N3d-OneDe_N3d + L5: N3d_N5d + L2: Nt_R + L3: N3t_R + L4: N3t_Ct + L5: N3t_Ct-H + L5: N3t_Ct-NonDe + L5: N3t_Ct-OneDe + L4: N3t_N3t + L3: N5t_R + L2: Sd_R L3: Sd_Cdd - L4: Sd_Cdd/Sd - L4: Sd_Cdd/Od - L3: Sd_Cds - L4: Sd_Cds/H2 - L4: Sd_Cds/H/NonDe - L4: Sd_Cds/NonDe2 - L5: Sd_Cds/CsO - L4: Sd_Cds/H/OneDe - L5: Sd_Cds/H/Ct - L5: Sd_Cds/H/Cb - L5: Sd_Cds/H/CO - L5: Sd_Cds/H/Cd - L5: Sd_Cds/H/CS - L4: Sd_Cds/NonDe/OneDe - L5: Sd_Cds/NonDe/Ct - L5: Sd_Cds/NonDe/Cb - L5: Sd_Cds/NonDe/CO - L5: Sd_Cds/NonDe/Cd - L5: Sd_Cds/NonDe/CS - L4: Sd_Cds/TwoDe - L5: Sd_Cds/CtCt - L5: Sd_Cds/CtCb - L5: Sd_Cds/CtCO - L5: Sd_Cds/CbCb - L5: Sd_Cds/CbCO - L5: Sd_Cds/COCO - L5: Sd_Cds/CdCt - L5: Sd_Cds/CtCS - L5: Sd_Cds/CdCb - L5: Sd_Cds/CbCS - L5: Sd_Cds/CdCO - L5: Sd_Cds/COCS - L5: Sd_Cds/CdCd - L5: Sd_Cds/CdCS - L5: Sd_Cds/CSCS - L2: OCddO - L2: OSiddO - L2: Od_N - L3: Od_N3d - L3: Od_N5d - L2: N_R - L3: N3_R - L4: N3d_R - L5: N3d_C - L6: N3d_Cds - L7: N3d/H_Cds - L8: N3d/H_Cds/H2 - L8: N3d/H_Cds_sec - L8: N3d/H_Cds_ter - L7: N3d/NonDe_Cds - L7: N3d/OneDe_Cds - L6: N3d_Cdd - L5: N3d_Od - L6: N3d/H_Od - L6: N3d/NonDe_Od - L6: N3d/OneDe_Od - L5: N3d_N - L6: N3d_N3d - L7: N3d/H_N3d - L8: N3d/H_N3d/H - L8: N3d/H_N3d/NonDe - L8: N3d/H_N3d/OneDe - L7: N3d/NonDe_N3d - L7: N3d/OneDe_N3d - L6: N3d_N5 - L4: N3t_R - L5: N3t_Ct - L6: N3t_Ct/H - L6: N3t_Ct/NonDe - L6: N3t_Ct/OneDe - L5: N3t_N3t - L3: N5t_R -L1: Y_rad_birad_trirad_quadrad - L2: Y_1centerquadrad - L3: C_quintet - L3: C_triplet - L3: C_singlet - L2: Y_1centertrirad - L3: N_atom_quartet - L3: N_atom_doublet - L3: CH_quartet - L3: CH_doublet - L2: Y_2centerbirad - L3: O2b + L4: Sd_Cdd-Sd + L3: Sd_Cd + L4: Sd_Cds-HH + L4: Sd_Cds-CsH + L4: Sd_Cds-OsH + L4: Sd_Cds-OsCs + L4: Sd_Cds-CsCs + L4: Sd_Cds-OneDeH + L5: Sd_Cds-CtH + L5: Sd_Cds-CbH + L5: Sd_Cds-COH + L5: Sd_Cds-CdH + L5: Sd_Cds-C=SH + L4: Sd_Cds-OneDeCs + L5: Sd_Cds-CtCs + L5: Sd_Cds-CbCs + L5: Sd_Cds-COCs + L5: Sd_Cds-CdCs + L5: Sd_Cds-C=SCs + L4: Sd_Cds-TwoDe + L5: Sd_Cds-CtCt + L5: Sd_Cds-CtCb + L5: Sd_Cds-CtCO + L5: Sd_Cds-CbCb + L5: Sd_Cds-CbCO + L5: Sd_Cds-COCO + L5: Sd_Cds-CdCt + L5: Sd_Cds-CdCb + L5: Sd_Cds-CdCO + L5: Sd_Cds-CtC=S + L5: Sd_Cds-CbC=S + L5: Sd_Cds-COC=S + L5: Sd_Cds-CdCd + L5: Sd_Cds-CdC=S + L5: Sd_Cds-C=SC=S +L1: YJ + L2: HJ + L2: CJ + L3: CbJ + L3: CtJ + L4: CtJ_Ct + L4: CtJ_N3t L3: C2b - L2: Y_1centerbirad - L3: CO_birad - L3: O_atom_triplet - L3: CH2_triplet - L3: NH_triplet - L2: Y_rad - L3: H_rad - L3: Ct_rad - L4: Ct_rad/Ct - L4: Ct_rad/N3t - L3: O_rad - L4: O_pri_rad - L4: O_sec_rad - L5: O_rad/NonDe - L6: O_rad/NonDeO - L6: O_rad/NonDeC - L6: O_rad/NonDeN - L5: O_rad/OneDe - L6: O_rad/OneDeN - L7: O_rad/NO - L3: S_rad - L4: S_pri_rad - L4: S_sec_rad - L5: S_rad/NonDeC - L5: S_rad/NonDeS - L5: S_rad/OneDe - L6: S_rad/Ct - L6: S_rad/Cb - L6: S_rad/CO - L6: S_rad/Cd - L6: S_rad/CS - L3: Cd_rad - L4: Cd_pri_rad - L4: Cd_sec_rad - L5: Cd_rad/NonDe - L5: Cd_rad/OneDe - L3: Cb_rad + L3: C=SJ + L4: C=SJ-H + L4: C=SJ-Cs + L4: C=SJ-Ct + L4: C=SJ-Cb + L4: C=SJ-CO + L4: C=SJ-Os + L4: C=SJ-Ss + L4: C=SJ-Cd + L4: C=SJ-C=S L3: CO_rad L4: CO_pri_rad L4: CO_sec_rad L5: CO_rad/NonDe L5: CO_rad/OneDe - L3: Cs_rad - L4: C_methyl - L4: C_pri_rad - L5: C_rad/H2/Cs - L5: C_rad/H2/Cd - L5: C_rad/H2/Ct - L5: C_rad/H2/Cb - L5: C_rad/H2/CO - L5: C_rad/H2/O - L5: C_rad/H2/N - L4: C_sec_rad - L5: C_rad/H/NonDeC - L5: C_rad/H/NonDeO - L6: C_rad/H/CsO - L6: C_rad/H/O2 - L5: C_rad/H/NonDeS - L6: C_rad/H/CsS - L6: C_rad/H/S2 - L5: C_rad/H/NonDeN - L5: C_rad/H/OneDe - L6: C_rad/H/OneDeC - L6: C_rad/H/OneDeO - L6: C_rad/H/OneDeN - L5: C_rad/H/TwoDe - L4: C_ter_rad - L5: C_rad/NonDeC - L6: C_rad/Cs3 - L6: C_rad/NDMustO - L5: C_rad/OneDe - L6: C_rad/Cs2 - L6: C_rad/ODMustO - L5: C_rad/TwoDe - L6: C_rad/Cs - L6: C_rad/TDMustO - L5: C_rad/ThreeDe - L3: Cd_pri_rad-Cdd/Cd - L3: N3_rad - L4: N3s_rad - L5: NH2_rad - L5: N3s_rad_pri - L6: N3s_rad/H/NonDe - L7: N3s_rad/H/NonDeC - L7: N3s_rad/H/NonDeO - L7: N3s_rad/H/NonDeN - L6: N3s_rad/H/OneDe - L5: N3s_rad_sec - L6: N3s_rad/NonDe2 - L6: N3s_rad/OneDe - L6: N3s_rad/TwoDe - L4: N3d_rad - L5: N3d_rad/C - L5: N3d_rad/O - L5: N3d_rad/N - L3: N5_rad - L4: N5d_rad -""" -) - -forbidden( - label = "O2_birad", - group = + L3: CsJ + L4: CsJ-HHH + L4: CsJ-CsHH + L4: CsJ-CsCsH + L4: CsJ-CsCsCs + L4: CsJ-OsHH + L4: CsJ-OsCsH + L4: CsJ-OsCsCs + L4: CsJ-OsOsH + L4: CsJ-OsOsCs + L4: CsJ-OsOsOs + L4: CsJ-SsHH + L4: CsJ-SsCsH + L4: CsJ-SsCsCs + L4: CsJ-SsSsH + L4: CsJ-SsSsCs + L4: CsJ-SsSsSs + L4: CsJ-NsHH + L4: CsJ-NsCsH + L4: CsJ-OneDe + L5: CsJ-OneDeHH + L6: CsJ-CtHH + L6: CsJ-CbHH + L6: CsJ-COHH + L6: CsJ-CdHH + L6: CsJ-C=SHH + L5: CsJ-OneDeCsH + L6: CsJ-CtCsH + L6: CsJ-CbCsH + L6: CsJ-COCsH + L6: CsJ-CdCsH + L6: CsJ-C=SCsH + L5: CsJ-OneDeOsH + L5: CsJ-OneDeSsH + L5: CsJ-OneDeCsCs + L6: CsJ-CtCsCs + L6: CsJ-CbCsCs + L6: CsJ-COCsCs + L6: CsJ-CdCsCs + L6: CsJ-C=SCsCs + L5: CsJ-OneDeOsCs + L5: CsJ-OneDeSsCs + L5: CsJ-OneDeOsOs + L5: CsJ-OneDeOsSs + L5: CsJ-OneDeSsSs + L5: CsJ-OneDeNsH + L5: CsJ-OneDeNsCs + L4: CsJ-TwoDe + L5: CsJ-TwoDeH + L6: CsJ-CtCtH + L6: CsJ-CtCbH + L6: CsJ-CtCOH + L6: CsJ-CbCbH + L6: CsJ-CbCOH + L6: CsJ-COCOH + L6: CsJ-CdCtH + L6: CsJ-CdCbH + L6: CsJ-CdCOH + L6: CsJ-CtC=SH + L6: CsJ-CbC=SH + L6: CsJ-COC=SH + L6: CsJ-CdCdH + L6: CsJ-CdC=SH + L6: CsJ-C=SC=SH + L5: CsJ-TwoDeCs + L6: CsJ-CtCtCs + L6: CsJ-CtCbCs + L6: CsJ-CtCOCs + L6: CsJ-CbCbCs + L6: CsJ-CbCOCs + L6: CsJ-COCOCs + L6: CsJ-CdCtCs + L6: CsJ-CdCbCs + L6: CsJ-CdCOCs + L6: CsJ-CtC=SCs + L6: CsJ-CbC=SCs + L6: CsJ-COC=SCs + L6: CsJ-CdCdCs + L6: CsJ-CdC=SCs + L6: CsJ-C=SC=SCs + L5: CsJ-TwoDeOs + L5: CsJ-TwoDeSs + L4: CsJ-ThreeDe + L3: CdsJ=Cdd + L3: CdsJ + L4: CdsJ-H + L4: CdsJ-Cs + L4: CdsJ-Ct + L4: CdsJ-Cb + L4: CdsJ-CO + L4: CdsJ-Os + L4: CdsJ-Ss + L4: CdsJ-Cd + L4: CdsJ-C=S + L2: OJ + L3: OJ_pri + L3: OJ_sec + L4: OJ-NonDe + L5: O_rad/NonDe + L6: OJ-Cs + L6: OJ-Os + L5: OJ-Ns + L4: OJ-OneDe + L5: O_rad/OneDe + L5: OJ-OneDeN + L6: OJ-NO + L3: O2b + L2: SJ + L3: SsJ + L4: SsJ-H + L4: SsJ-Cs + L4: SsJ-Ss + L4: SsJ-OneDe + L5: SsJ-Ct + L5: SsJ-Cb + L5: SsJ-CO + L5: SsJ-Cd + L5: SsJ-C=S + L2: NJ + L3: N3J + L4: N3sJ + L5: NH2J + L5: N3sJ-NonDeH + L6: N3sJ-CsH + L6: N3sJ-OsH + L6: N3sJ-NsH + L5: N3sJ-NonDe2 + L5: N3sJ-OneDeH + L5: N3sJ-OneDeCs + L5: N3sJ-TwoDe + L4: N3dJ + L5: N3dJ_C + L5: N3dJ_O + L5: N3dJ_N + L2: Y_1centerbirad + L3: O_atom_triplet + L3: SJJ + L3: CH2_triplet + L3: CO_birad + L3: NH_triplet + L2: Y_1centertrirad + L3: N_atom_quartet + L3: N_atom_doublet + L3: CH_quartet + L3: CH_doublet + L2: Y_1centerquadrad + L3: C_quintet + L3: C_triplet + L3: C_singlet """ -1 *3 O 1 {2,S} -2 O 1 {1,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ], ) forbidden( @@ -7595,7 +23420,5 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/R_Addition_MultipleBond/rules.py b/input/kinetics/families/R_Addition_MultipleBond/rules.py index 47585f832b..e1501f97df 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/rules.py +++ b/input/kinetics/families/R_Addition_MultipleBond/rules.py @@ -6,382 +6,366 @@ longDesc = u""" """ -recommended = True - entry( - index = 269, - label = "XZ;Y_rad_birad_trirad_quadrad", - group1 = "OR{CZ, SZ, OCO, OCddO, OSi, OSiddO, Od_N, N_R}", - group2 = "OR{Y_rad, Y_birad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_1centerquadrad}", + index = 1, + label = "Cds-HH_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", kinetics = ArrheniusEP( - A = (10000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (20900, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (0.5, 'kcal/mol'), + E0 = (5.63, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 0, - shortDesc = u"""Default""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 281, - label = "Cd/H2;H_rad", + index = 2, + label = "Cds-HH_Cds-HH;CsJ-CsHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (10000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2120, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (1.2, 'kcal/mol'), + E0 = (5.06, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 282, - label = "Cd/H/NonDe;H_rad", + index = 3, + label = "Cds-HH_Cds-HH;CsJ-CsCsH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (10000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1700, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (3.87, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 283, - label = "Cd/NonDe2;H_rad", + index = 4, + label = "Cds-HH_Cds-HH;CsJ-CsCsCs", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (10000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1260, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (2.45, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 284, - label = "Cd/H2;Cs_rad", + index = 5, + label = "Cds-HH_Cds-HH;CsJ-CdHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (85000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (22100, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.8, 'kcal/mol'), + E0 = (11.92, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 285, - label = "Cd/H/NonDe;Cs_rad", + index = 6, + label = "Cds-HH_Cds-HH;CsJ-CdCsH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (85000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3840, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (10.6, 'kcal/mol'), + E0 = (11.68, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 286, - label = "Cd/NonDe2;Cs_rad", + index = 7, + label = "Cds-HH_Cds-HH;CsJ-CdCsCs", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (85000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (497, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (10.6, 'kcal/mol'), + E0 = (10.71, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 287, - label = "Cd/H2;O_rad/NonDe", + index = 8, + label = "Cds-HH_Cds-HH;CsJ-CdCdH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 O 1 {2,S} -2 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (100000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (7750, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (12.5, 'kcal/mol'), + E0 = (16.46, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 20. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 288, - label = "Cd/H/NonDe;O_rad/NonDe", + index = 9, + label = "Cds-HH_Cds-HH;CsJ-CdCdCs", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 O 1 {2,S} -2 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (100000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2650, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (11, 'kcal/mol'), + E0 = (16.28, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 20. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 289, - label = "Cd/NonDe2;O_rad/NonDe", + index = 10, + label = "Cds-HH_Cds-HH;CsJ-CbHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 O 1 {2,S} -2 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (100000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (10200, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.6, 'kcal/mol'), + E0 = (9.59, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 20. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 290, - label = "Cd/H2_Cd/H2;H_rad", + index = 11, + label = "Cds-HH_Cds-HH;CsJ-CbCsH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -393,41 +377,30 @@ """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1985000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 1.28, + A = (2520, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (1.29, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (1100, 'K'), + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [94] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[94] Baulch,D.L.; Cobos,C.J.;Cox,R.A;Frank,P.;Hayman,G.;Just,T.;Kerr,J.A.;Murells,T.;Philling,M.J.;Troe,J.;Walker,R.W.; Warnatz, J. J Phys Chem. Ref. Data 1994,23,847. -literature review. C2H4 + H --> C2H5. C.D.W. divided rate expression by 2, to get rate of addition per site -pg.916-920: Discussion on evaluated data -H+C2H4(+m) --> C2H5(+m): "The analysis of the rxn is based on theoretical fall-off - -curves and strong collision low pressure rate coefficients which were calculated -using a rxn threshold of 154.78 kJ/mol." The rate coefficient stored in RMG -is the high-pressure limit, k_inf. -MRH 31-Aug-2009 """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 291, - label = "Cd/H2_Cd/H2;C_methyl", + index = 12, + label = "Cds-HH_Cds-HH;CsJ-CbCsCs", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -439,43 +412,30 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (165500000000.0, 'cm^3/(mol*s)', '*|/', 1.3), - n = 0, + A = (403, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.71, 'kcal/mol'), + E0 = (8.36, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -literature review. C2H4 + CH3 --> n-C3H7. C.D.W. divided rate expression by 2, to get rate of addition per site -pg. 1191: Discussion on evaluated data - -Entry 18,16 (b) - -Recommended data is from other Review paper by Kerr and Parsonage (1972) -MRH 28-Aug-2009 """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 292, - label = "Cd/H2_Cd/H2;C_rad/H2/Cs", + index = 13, + label = "Cds-HH_Cds-HH;CsJ-CtHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -488,35 +448,29 @@ group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 Ct 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1990, 'cm^3/(mol*s)'), - n = 2.44, + A = (9460, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (5.37, 'kcal/mol'), - Tmin = (298, 'K'), + E0 = (9.35, 'kcal/mol'), + Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""Knyazev et al. [147]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[147] Knyazev,V.D.;Slagle,I.R. J Phys. Chem. 1996 100, 5318. -Pressure up to 10 atm. Excitation; thermal, analysis: mass spectrometry. C2H4 + C2H5--> n-C4H9. C.D.W. divided rate expression by 2, to get rate of addtion per site + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 293, - label = "Cd/H2_Cd/H2;C_rad/H2/O", + index = 14, + label = "Cds-HH_Cds-HH;CsJ-CtCsH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -528,43 +482,30 @@ """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (24100000000.0, 'cm^3/(mol*s)', '*|/', 5), - n = 0, + A = (2130, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (6.96, 'kcal/mol'), + E0 = (8.88, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang et al. [90] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[90] Tsang,W.J. Phys. Chem. Ref. Data 1987,16,471. -literature review. C2H4+ CH2OH --> CH2CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site -pg. 502: Discussion on evaluated data -Entry 39,18 (a): No data available at the time. Author suggests rate coefficient expression - -of 8.0x10^-14 * exp(-3500/T) cm3/molecule/s noting rates of alkyl radical addition -to ethylene are similar (Kerr, J.A., Trotman-Dickenson, A.F.) -MRH 30-Aug-2009 """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 294, - label = "Cd/H2_Cd/H2;Cd_pri_rad", + index = 15, + label = "Cds-HH_Cds-HH;CsJ-CtCsCs", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -576,35 +517,30 @@ """, group2 = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (100000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (544, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (2.01, 'kcal/mol'), - Tmin = (1260, 'K'), - Tmax = (1310, 'K'), + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Weissman and Benson [148] Estimated values.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[148] Weissman and Benson. Estimated values. Activation energy is a lower limit. Pressure 1.00 atm. -C2H4 + C2H3 --> CH2=CHCH2CH2 C.D.W. divided rate expression by 2, to get rate of addition per site + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 295, - label = "Cd/H2_Cd/H2;O_pri_rad", + index = 16, + label = "Cds-HH_Cds-HH;CdsJ-H", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -616,134 +552,107 @@ """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = ArrheniusEP( - A = (2710000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (14300, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (0, 'kcal/mol'), + E0 = (1.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[89] Tsang et al. Literature Review. -C2H4 + OH --> CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site - -pg. 1189: Discussion on evaluated data (in theory) - -Online reference does not have pages 1188-1189; pages 1198-1199 come between -pages 1187&1190 and between 1197&1200 -Following discussion is only based on table (pg. 1097) that summarizes all evaluated - -data in the reference -Entry 18,6 (b) -Table states rxn is pressure-dependent: C2H4+OH(+M)=C2H4OH(+M) - -Only data available in table is k=9.0x10^-12 -MRH 28-Aug-2009 """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 296, - label = "Cd/H2_Cd/H/NonDe;H_rad", + index = 17, + label = "Cds-HH_Cds-HH;CdsJ-Cs", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = ArrheniusEP( - A = (13000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (7590, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (1.56, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2500, 'K'), + E0 = (1.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [149] experiments and limited review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[149] Tsang experiments and limited review. CH3CH=CH2 + H --> iso-C3H7 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 297, - label = "Cd/H2_Cd/H/NonDe;C_methyl", + index = 18, + label = "Cds-HH_Cds-HH;CbJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 Cb 1 """, kinetics = ArrheniusEP( - A = (128000, 'cm^3/(mol*s)'), - n = 2.28, + A = (22600, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (298, 'K'), + E0 = (-0.59, 'kcal/mol'), + Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Knyazev et al. [150]""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[150] Knayzev et al. Data derived from fitting to a complex mechanism. Pressure up to 10 atm. Excitation : flash photolysis, analysis : mass spectrometry -CH3CH=CH2 + CH3 --> sec-C4H9 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 298, - label = "Cd/H2_Cd/H/NonDe;C_methyl", + index = 19, + label = "Cds-HH_Cds-CsH;CsJ-HHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ @@ -753,715 +662,633 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (169000000000.0, 'cm^3/(mol*s)', '*|/', 1.4), - n = 0, + A = (21000, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.41, 'kcal/mol'), + E0 = (5.32, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[93] Tsang literature review. CH3CH=CH2 + CH3 --> sec-C4H9 -pg.237-239: Discussion on evaluated data - -Entry 46,16(a): Recommended rate coefficient is that reported by Kerr and Parsonage (1972). -Author notes that rxn is pressure dependent and lists fall-off ratios and -collision efficiencies; these are not stored in RMG. -MRH 31-Aug-2009 """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 299, - label = "Cd/H2_Cd/H/NonDe;C_rad/H2/Cd", + index = 20, + label = "Cds-HH_Cds-CsH;CsJ-CsHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 Cs 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (355000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2130, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (16.89, 'kcal/mol'), - Tmin = (762, 'K'), - Tmax = (811, 'K'), + E0 = (4.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Barbe et al. [151] Data are estimated.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[151] Barbe et al. Data is estimated. Pressure 0.04-0.26 atm. CH3CH=CH2 + .CH2CH=CH2 --> CH3CH(.)CH2CH2CH=CH2 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 300, - label = "Cd/H2_Cd/H/NonDe;C_rad/Cs3", + index = 21, + label = "Cds-HH_Cds-CsH;CsJ-CsCsH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 Cs 0 {1,S} 3 Cs 0 {1,S} -4 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (3070000000.0, 'cm^3/(mol*s)', '*|/', 10), - n = 0, + A = (1710, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (5.88, 'kcal/mol'), + E0 = (3.55, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[93] Tsang literature review. CH3CH=CH2 + tert-C4H9 --> (CH3)3CCH2CH(.)CH3 -pg.247: Discussion on evaluated data -Entry 46,44(terminal): Recommended rate coefficient is based on summary of data on alkyl - -radical addition to olefins (Kerr and Parsonage, 1972). -MRH 31-Aug-2009 """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 301, - label = "Cd/H2_Cd/H/OneDe;C_methyl", + index = 22, + label = "Cds-HH_Cds-CsH;CsJ-CsCsCs", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (31550000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1270, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.49, 'kcal/mol'), - Tmin = (743, 'K'), - Tmax = (772, 'K'), + E0 = (2.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Perrin et al. [152] Data are estimated.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[152] Perrin et al. Data is estimated. Pressure 0.01-0.13 atm. -CH2=CHCH=CH2 + .CH3 --> CH2CH=CHCH2CH3 C.D.W. divied rate expression by 2, to get rate of addition per site. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 302, - label = "Cd/H2_Cd/NonDe2;H_rad", + index = 23, + label = "Cds-HH_Cds-CsH;CsJ-CdHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (6210000000000.0, 'cm^3/(mol*s)'), - n = 0.25, + A = (22200, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (1.46, 'kcal/mol'), - Tmin = (712, 'K'), - Tmax = (779, 'K'), + E0 = (11.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Knyazev et al. [153]""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[153] Knayzev et al. Pressure ~ 0.01 atm. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 303, - label = "Cd/H2_Cd/NonDe2;C_methyl", + index = 24, + label = "Cds-HH_Cds-CsH;CsJ-CdCsH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (251000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3860, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (391, 'K'), - Tmax = (449, 'K'), + E0 = (11.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Seres et al. [154] Data derived from fitting a complex mechanism.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[303] Seres et al. Data derived from fitting to a complex mechanism. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 304, - label = "Cd/H/NonDe_Cd/H2;H_rad", + index = 25, + label = "Cds-HH_Cds-CsH;CsJ-CdCsCs", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (13000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (499, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (3.26, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2500, 'K'), + E0 = (10.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [149] experiments and limited review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[149] Tsang experiments and limited review. CH3CH=CH2 + H --> n-C3H7 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 305, - label = "Cd/H/NonDe_Cd/H2;C_methyl", + index = 26, + label = "Cds-HH_Cds-CsH;CsJ-CdCdH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (10000, 'cm^3/(mol*s)'), - n = 2.57, + A = (7780, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.71, 'kcal/mol'), - Tmin = (298, 'K'), + E0 = (16.15, 'kcal/mol'), + Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Knyazev et al. [147]""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[147] Knyazev et al. Pressure up to 10 atm. Excitation : thermal, analysis : mass spectrometry. -CH3CH=CH2 + CH3 --> iso-C4H9 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 306, - label = "Cd/H/NonDe_Cd/H2;C_methyl", + index = 27, + label = "Cds-HH_Cds-CsH;CsJ-CdCdCs", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (96400000000.0, 'cm^3/(mol*s)', '*|/', 3), - n = 0, + A = (2660, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (8.01, 'kcal/mol'), + E0 = (15.97, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[93] literature review. CH3CH=CH2 + CH3 --> iso-C4H9 -pg.237-239: Discussion on evaluated data - -Entry 46,16(b): Recommended rate coefficient is from reverse rate and equilibrium constant. -Author notes that rxn is pressure dependent and lists fall-off ratios and -collision efficiencies; these are not stored in RMG. -MRH 31-Aug-2009 """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 307, - label = "Cd/NonDe2_Cd/H2;C_methyl", + index = 28, + label = "Cds-HH_Cds-CsH;CsJ-CbHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (223000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (10300, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (10.59, 'kcal/mol'), - Tmin = (560, 'K'), - Tmax = (650, 'K'), + E0 = (9.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Slagle et al. [155] Data derived from detailed balance/reverse rate.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[155] Slagle et al. Data deriver from detailed balance/reverse rate. Pressure ~ 0.01 atm. -Iso-C4H8 + .CH3 --> (CH3)3CCH2 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 308, - label = "Cd/H2_Ca;H_rad", + index = 29, + label = "Cds-HH_Cds-CsH;CsJ-CbCsH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (10000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (1.2, 'kcal/mol'), + E0 = (8.58, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 309, - label = "Cd/H/NonDe_Ca;H_rad", + index = 30, + label = "Cds-HH_Cds-CsH;CsJ-CbCsCs", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (10000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (404, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (8.05, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 310, - label = "Cd/NonDe2_Ca;H_rad", + index = 31, + label = "Cds-HH_Cds-CsH;CsJ-CtHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (10000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (9500, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (9.03, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 311, - label = "Cd/H2_Ca;Cs_rad", + index = 32, + label = "Cds-HH_Cds-CsH;CsJ-CtCsH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (85000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2140, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.8, 'kcal/mol'), + E0 = (8.57, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 312, - label = "Cd/H/NonDe_Ca;Cs_rad", + index = 33, + label = "Cds-HH_Cds-CsH;CsJ-CtCsCs", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (85000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (546, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (10.6, 'kcal/mol'), + E0 = (7.89, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 313, - label = "Cd/NonDe2_Ca;Cs_rad", + index = 34, + label = "Cds-HH_Cds-CsH;CdsJ-H", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = ArrheniusEP( - A = (85000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (14400, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (10.6, 'kcal/mol'), + E0 = (1.49, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 314, - label = "Cd/H2_Ca;C_methyl", + index = 35, + label = "Cds-HH_Cds-CsH;CdsJ-Cs", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = ArrheniusEP( - A = (57500000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (7620, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (6.84, 'kcal/mol', '+|-', 0.2), - Tmin = (573, 'K'), - Tmax = (595, 'K'), + E0 = (1.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Scherzer et al. [156] Data derived from fitting a complex mechanism.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[156] Scherzer et al. Data derived from fitting to a complex mechanism. Pressure 0.04 atm. Excitation: thermal, analysis: GC. -CH2=C=CH2 + .CH3 --> CH3CH2C=CH2 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 315, - label = "Ca_Cd/H2;H_rad", + index = 36, + label = "Cds-HH_Cds-CsH;CbJ", group1 = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 H 0 {2,S} -5 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 Cb 1 """, kinetics = ArrheniusEP( - A = (120000000000.0, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0.69, + A = (22700, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (350, 'K'), - Tmax = (1200, 'K'), + E0 = (-0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang et al. [157]""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[157] Tsang et al. Absolute Value Measured directly. Pressure 2 - 7 atm. Excitation: thermal, analysis : GC. -CH2=C=CH2 + H --> .CH2CH=CH2 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 316, - label = "Ca_Cd/H2;C_methyl", + index = 37, + label = "Cds-HH_Cds-CsCs;CsJ-HHH", group1 = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 H 0 {2,S} -5 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ @@ -1471,728 +1298,661 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (158000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (26400, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (4.97, 'kcal/mol'), - Tmin = (996, 'K'), - Tmax = (1180, 'K'), + E0 = (4.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Tsang [158] Data is estimated.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[158] Tsang. Data is estimated. Pressure 1.50-5.00 atm. CH2=C=CH2 + CH3 --> CH2C(CH3)=CH2 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 317, - label = "CO_O;H_rad", + index = 38, + label = "Cds-HH_Cds-CsCs;CsJ-CsHH", group1 = """ -1 *1 CO 0 {2,D} -2 *2 Od 0 {1,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (100000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2680, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (11.9, 'kcal/mol'), + E0 = (4.36, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 18.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran et al. In his reaction type 18. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 318, - label = "CO_O;Cs_rad", + index = 39, + label = "Cds-HH_Cds-CsCs;CsJ-CsCsH", group1 = """ -1 *1 CO 0 {2,D} -2 *2 Od 0 {1,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (100000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2150, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (11.9, 'kcal/mol'), + E0 = (3.17, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran et al. [8] in his reaction type 18.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[8] Curran et al. In his reaction type 18. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 319, - label = "CO_O;CO_pri_rad", + index = 40, + label = "Cds-HH_Cds-CsCs;CsJ-CsCsCs", group1 = """ -1 *1 CO 0 {2,D} -2 *2 Od 0 {1,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (520000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1590, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (6.56, 'kcal/mol'), + E0 = (1.75, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to CO (Anastasi and Maw)""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[144] Bozzelli et al. Based upon CH3 addition to CO (Anastasi and Maw) + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 320, - label = "CO_O;O_rad/OneDe", + index = 41, + label = "Cds-HH_Cds-CsCs;CsJ-CdHH", group1 = """ -1 *1 CO 0 {2,D} -2 *2 Od 0 {1,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 O 1 {2,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (130000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (27900, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.4, 'kcal/mol'), + E0 = (11.22, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Curran esitmation [159] in DME oxidation modeling for ketohydroperoxide decomposition.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[159] Curran et al. His estimation in DME oxidation modeling for ketohydroperoxide decomposition. -H2CO + HCO2. (formic acid radical) --> + .OCH2OCHO (ester) (Rxn. 338, p. 234) -Verified by Greg Magoon; it is not immediately clear whether this rate constant is for high pressure limit, but based on other references to high pressure limit in the paper, I suspect that it is a high pressure limit value; also, note that CO_O group is used for H2CO...MRH and I have interpreted CO_O as referring to any carbonyl group """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 321, - label = "CO/H2_O;C_rad/H2/Cs", + index = 42, + label = "Cds-HH_Cds-CsCs;CsJ-CdCsH", group1 = """ -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (79400000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (4860, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (6.7, 'kcal/mol', '+|-', 0.47), - Tmin = (333, 'K'), - Tmax = (363, 'K'), + E0 = (10.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Knoll et al. [160] Data derived from fitting a complex mechanism.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[160] Knoll et al. Data derived from fitting to a complex mechanism. Pressure 0.08 atm. Excitation : direct photolysis, analysis : mass spectrometry. -N-C3H7 + C2HO --> N-C4H9O + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 322, - label = "CO/NonDe2_O;C_methyl", + index = 43, + label = "Cds-HH_Cds-CsCs;CsJ-CdCsCs", group1 = """ -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (31600000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (628, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (11.51, 'kcal/mol', '+|-', 1.15), - Tmin = (413, 'K'), - Tmax = (563, 'K'), + E0 = (10.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Knoll et al. [161]""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[161] Knoll et al. Absolute value measured directly. Pressure 0.28 - 1.17 atm. Excitation : thermal, analysis : mass spectrometry. -(CH3)2CO + .CH3 --> (CH3)3CO + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 323, - label = "Ct/H_Ct/H;H_rad", + index = 44, + label = "Cds-HH_Cds-CsCs;CsJ-CdCdH", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (2750000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (9790, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (2.42, 'kcal/mol'), + E0 = (15.77, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Warnatz [134] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[134] Warnatz literature review. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + H --> C2H3 + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 324, - label = "Ct/H_Ct/H;C_methyl", + index = 45, + label = "Cds-HH_Cds-CsCs;CsJ-CdCdCs", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (187500000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3340, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.77, 'kcal/mol'), - Tmin = (370, 'K'), - Tmax = (478, 'K'), + E0 = (15.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""E.W. Diau and M.C. Lin [162] RRK(M) extrapolation.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[162] E.W.Diau and M.C.Lin. RRK(M) extrapolation. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + CH3 --> CH3CH=CH + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 325, - label = "Ct/H_Ct/H;C_rad/H2/Cs", + index = 46, + label = "Cds-HH_Cds-CsCs;CsJ-CbHH", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 Cb 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (25050000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (12900, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (6.99, 'kcal/mol'), - Tmin = (373, 'K'), - Tmax = (473, 'K'), + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Kerr et al. [163] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[163] Kerr et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + .C2H5 --> CH3CH2CH=CH + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 326, - label = "Ct/H_Ct/H;C_rad/H2/Cd", + index = 47, + label = "Cds-HH_Cds-CsCs;CsJ-CbCsH", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (15950000000.0, 'cm^3/(mol*s)', '*|/', 10), - n = 0, + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (6.96, 'kcal/mol'), + E0 = (8.2, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[93] Tsang et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + .CH2CH=CH2 --> CHCH2CH=CH -pg.263: Discussion on evaluated data - -Entry 47,20(a): Recommended rate coefficient is estimated from the addition of alkyl - -radicals to C2H2. Author notes that this could be used as an upper limit for -cyclopentadiene formation. -MRH 31-Aug-2009 """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 327, - label = "Ct/H_Ct/H;C_rad/H/NonDeC", + index = 48, + label = "Cds-HH_Cds-CsCs;CsJ-CbCsCs", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 Cb 0 {1,S} 3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (25050000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (509, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (363, 'K'), - Tmax = (577, 'K'), + E0 = (7.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 5, - shortDesc = u"""Kerr et al. [163] literature review.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[163] Kerr et al. literature review. Pressure 0.07-0.13 atm. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + Iso-C3H7 --> (CH3)2CHCH=CH + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 328, - label = "Ct/H_Ct/H;C_rad/Cs3", + index = 49, + label = "Cds-HH_Cds-CsCs;CsJ-CtHH", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (25050000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (12000, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (5.31, 'kcal/mol'), - Tmin = (373, 'K'), - Tmax = (493, 'K'), + E0 = (8.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Dominguez et al. [164] Data derived from fitting a complex mechanism.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[164] Dominguez et al. Data derived from fitting to a complex mechanism. Pressure 0.01-0.32 atm. Excitation : direct photolysis, analysis : GC. -C2H2 + Tert-C4H9 --> (CH3)3CCH=CH C.D.W divided rate expression by 2, to get rate of addition per site. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 329, - label = "Ct/H_Ct/H;Cd_pri_rad", + index = 50, + label = "Cds-HH_Cds-CsCs;CsJ-CtCsH", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (125500, 'cm^3/(mol*s)'), - n = 1.9, + A = (2690, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (2.11, 'kcal/mol'), + E0 = (8.19, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Weissman et al. [121] Transition state theory.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[121] Weissman et al. Transition state theory. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + C2H3 --> CH2=CHCH=CH. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 330, - label = "Ct/H_Ct/H;Cd_pri_rad", + index = 51, + label = "Cds-HH_Cds-CsCs;CsJ-CtCsCs", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (315500000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (687, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1300, 'K'), + E0 = (7.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Duran et al. [165] Ab initio.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + C2H3 --> CH2=CHCH=CH. (Rxn. -5?) -Verified by Greg Magoon: note: NIST seems to have values (http://kinetics.nist.gov/kinetics/OneDetail?id=1988DUR/AMO636:5 , which agree with RMG's original values) that are slightly diferent than this paper's values (p. 637); I can't seem to figure out where the NIST values are coming from (maybe Table 3?); therefore, I have changed rateLibrary to use paper parameters of 10^8.8 (/2) and 4.9 kcal/mol (these values seem to actually be taken from other publications, however), which I am assuming to be high-pressure values; also note that values from other sources are available in the NIST Kinetics Database """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 331, - label = "Ct/H_Ct/H;Ct_rad/Ct", + index = 52, + label = "Cds-HH_Cds-CsCs;CdsJ-H", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 Ct 1 {2,T} -2 Ct 0 {1,T} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = ArrheniusEP( - A = (5000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (18100, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1300, 'K'), + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Duran et al. [165] Ab initio.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + CCH --> HC(tb)CCH=CH. (Rxn. 18?) -NIST Record: http://kinetics.nist.gov/kinetics/OneDetail?id=1988DUR/AMO636:4 -Verified by Greg Magoon: it looks like value is taken from Rxn 18 of Table 3 (1E10), and is apparently non-pressure dependent (and non-temp dependent); based on the table, it looks like Ref. 42 in this paper may be the ultimate source of the value? """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 332, - label = "Ct/H_Ct/H;O_pri_rad", + index = 53, + label = "Cds-HH_Cds-CsCs;CdsJ-Cs", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = ArrheniusEP( - A = (605000000000.0, 'cm^3/(mol*s)', '*|/', 10), - n = 0, + A = (9580, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (0.46, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1100, 'K'), + E0 = (0.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[95] Baulch et al. literature review. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + .OH --> HOCH=CH -pg.583-584: Discussion on evaluated data - -OH+C2H2(+m) --> C2H2OH(+m): "At temperatures below ~1100K and at atmospheric pressure, - -the addition channel becomes important and shows a strong pressure dependence. -The following parameters give a reasonable representation of the high temperature data -for k and are also compatible with Atkinson's analysis at low temperature ..." -RMG stores the recommended high-pressure limit rate coefficient, k_inf. - -MRH 31-Aug-2009 """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 333, - label = "Ct/H_Ct/H;O_pri_rad", + index = 54, + label = "Cds-HH_Cds-CsCs;CbJ", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 O 1 {2,S} -2 H 0 {1,S} +1 *3 Cb 1 """, kinetics = ArrheniusEP( - A = (76000000.0, 'cm^3/(mol*s)'), - n = 1.7, + A = (28600, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), + E0 = (-1.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Miller et al. [166] Transition state theory.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[166] Miller et al. Transition State Theory. C.D.W divided rate expression by 2, to get rate of addition per site. -Same reaction as #332, #333 ranked as more accurate in rate library than #332, but they are both from relatively old sources from the early '90s. -C2H2 + .OH --> HOCH=CH """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 334, - label = "Ct/H_Ct/H;O_sec_rad", + index = 55, + label = "Cds-HH_Cds-CdH;CsJ-HHH", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 H 0 {2,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 O 1 {2,S} -2 R!H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (520000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (23600, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.9, 'kcal/mol'), + E0 = (2.52, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to C2H2 (NIST)""", + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -[144] Bozzelli et al. Based upon CH3 addition to C2H2 (NIST) + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 335, - label = "Cd/H2_Cd/H2;C_methyl", + index = 56, + label = "Cds-HH_Cds-CdH;CsJ-CsHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2200,39 +1960,35 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (9690000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2390, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (9, 'kcal/mol'), + E0 = (1.95, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 336, - label = "Cd/H2_Cd/H2;C_rad/H2/Cs", + index = 57, + label = "Cds-HH_Cds-CdH;CsJ-CsCsH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2240,39 +1996,35 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (294000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1920, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (8.2, 'kcal/mol'), + E0 = (0.76, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 337, - label = "Cd/H2_Cd/H2;C_rad/H2/Cs", + index = 58, + label = "Cds-HH_Cds-CdH;CsJ-CsCsCs", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2280,39 +2032,35 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (378000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1420, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (8, 'kcal/mol'), + E0 = (-0.66, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 338, - label = "Cd/H2_Cd/H2;C_rad/H2/Cs", + index = 59, + label = "Cds-HH_Cds-CdH;CsJ-CdHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2320,39 +2068,36 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 Cd 0 {1,S} {5,D} 3 H 0 {1,S} -4 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (292000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (24900, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.6, 'kcal/mol'), + E0 = (8.81, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 339, - label = "Cd/H2_Cd/H2;C_rad/H2/Cs", + index = 60, + label = "Cds-HH_Cds-CdH;CsJ-CdCsH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2360,39 +2105,36 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (258000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (4330, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (8.3, 'kcal/mol'), + E0 = (8.57, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 340, - label = "Cd/H2_Cd/H2;C_rad/H2/Cs", + index = 61, + label = "Cds-HH_Cds-CdH;CsJ-CdCsCs", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2400,39 +2142,36 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} 4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (110000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (561, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, E0 = (7.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 341, - label = "Cd/H2_Cd/H2;C_rad/H/NonDeC", + index = 62, + label = "Cds-HH_Cds-CdH;CsJ-CdCdH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2440,39 +2179,37 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (173000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (8740, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7, 'kcal/mol'), + E0 = (13.36, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 342, - label = "Cd/H2_Cd/H2;C_rad/Cs3", + index = 63, + label = "Cds-HH_Cds-CdH;CsJ-CdCdCs", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2480,39 +2217,37 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} 4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (241000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2980, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (5.5, 'kcal/mol'), + E0 = (13.18, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 343, - label = "Cd/H2_Cd/H2;C_rad/Cs3", + index = 64, + label = "Cds-HH_Cds-CdH;CsJ-CbHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2520,39 +2255,35 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (2050000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (11500, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (5.3, 'kcal/mol'), + E0 = (6.49, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 344, - label = "Cd/H2_Cd/H2;C_rad/Cs3", + index = 65, + label = "Cds-HH_Cds-CdH;CsJ-CbCsH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2560,39 +2291,35 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} +2 Cb 0 {1,S} 3 Cs 0 {1,S} -4 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (8540000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2840, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (7.4, 'kcal/mol'), + E0 = (5.79, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 345, - label = "Cd/H2_Cd/H2;C_rad/H2/Cd", + index = 66, + label = "Cds-HH_Cds-CdH;CsJ-CbCsCs", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2600,39 +2327,35 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (715000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (454, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (14.4, 'kcal/mol'), + E0 = (5.25, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 346, - label = "Cd/H2_Cd/H2;C_rad/H2/Cd", + index = 67, + label = "Cds-HH_Cds-CdH;CsJ-CtHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2640,39 +2363,35 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 Ct 0 {1,S} 3 H 0 {1,S} -4 Cd 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (544000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (10700, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (14.6, 'kcal/mol'), + E0 = (6.24, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 347, - label = "Cd/H2_Cd/H2;C_rad/H/OneDeC", + index = 68, + label = "Cds-HH_Cds-CdH;CsJ-CtCsH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2680,39 +2399,35 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (238000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2400, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (14, 'kcal/mol'), + E0 = (5.78, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 348, - label = "Cd/H2_Cd/H2;C_rad/H/TwoDe", + index = 69, + label = "Cds-HH_Cds-CdH;CsJ-CtCsCs", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2720,39 +2435,35 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (1080000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (614, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (20, 'kcal/mol'), + E0 = (5.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 349, - label = "Cd/H2_Cd/H2;C_rad/Cs2", + index = 70, + label = "Cds-HH_Cds-CdH;CdsJ-H", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2760,39 +2471,36 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = ArrheniusEP( - A = (38300000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (16100, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (13.1, 'kcal/mol'), + E0 = (-1.31, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 350, - label = "Cd/H2_Cd/H2;C_rad/Cs", + index = 71, + label = "Cds-HH_Cds-CdH;CdsJ-Cs", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2800,39 +2508,36 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = ArrheniusEP( - A = (37800000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (8550, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (19.3, 'kcal/mol'), + E0 = (-1.52, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 351, - label = "Cd/H2_Cd/H2;C_rad/H2/Cb", + index = 72, + label = "Cds-HH_Cds-CdH;CbJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -2840,835 +2545,87382 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *3 Cb 1 """, kinetics = ArrheniusEP( - A = (664000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (25500, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (11.9, 'kcal/mol'), + E0 = (-3.69, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 352, - label = "Cd/H2_Cd/H2;C_rad/H2/Ct", + index = 73, + label = "Cds-HH_Cds-CdCs;CsJ-HHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1250000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (26800, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (12, 'kcal/mol'), + E0 = (2.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 353, - label = "Cd/H2_Cd/H2;C_rad/H/OneDeC", + index = 74, + label = "Cds-HH_Cds-CdCs;CsJ-CsHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (136000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2720, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (11.4, 'kcal/mol'), + E0 = (1.53, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 354, - label = "Cd/H2_Cd/H2;C_rad/Cs2", + index = 75, + label = "Cds-HH_Cds-CdCs;CsJ-CsCsH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO,CS} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (70000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2180, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (10.8, 'kcal/mol'), + E0 = (0.34, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 355, - label = "Cd/H2_Cd/H2;Cd_pri_rad", + index = 76, + label = "Cds-HH_Cds-CdCs;CsJ-CsCsCs", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (20900000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1610, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (5.2, 'kcal/mol'), + E0 = (-1.07, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 356, - label = "Cd/H2_Cd/H2;Cd_rad/NonDe", + index = 77, + label = "Cds-HH_Cds-CdCs;CsJ-CdHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 {Cs,O,S} 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (7240000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (28200, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (4.5, 'kcal/mol'), + E0 = (8.39, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 357, - label = "Cd/H2_Cd/H2;Cb_rad", + index = 78, + label = "Cds-HH_Cds-CdCs;CsJ-CdCsH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (16800000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (4920, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (2.7, 'kcal/mol'), + E0 = (8.15, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 358, - label = "Cd/H2_Cd/H2;C_methyl", + index = 79, + label = "Cds-HH_Cds-CdCs;CsJ-CdCsCs", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (9690000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (636, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (9, 'kcal/mol'), + E0 = (7.18, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 359, - label = "Cd/H2_Cd/H/NonDe;C_methyl", + index = 80, + label = "Cds-HH_Cds-CdCs;CsJ-CdCdH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (3100000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (9920, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (8.5, 'kcal/mol'), + E0 = (12.94, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 360, - label = "Cd/H2_Cd/H/NonDe;C_methyl", + index = 81, + label = "Cds-HH_Cds-CdCs;CsJ-CdCdCs", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} """, kinetics = ArrheniusEP( - A = (2220000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3390, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (8.4, 'kcal/mol'), + E0 = (12.76, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 361, - label = "Cd/H2_Cd/NonDe2;C_methyl", + index = 82, + label = "Cds-HH_Cds-CdCs;CsJ-CbHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (3990000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (13100, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (8, 'kcal/mol'), + E0 = (6.07, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 362, - label = "Cd/H2_Cd/H/OneDe;C_methyl", + index = 83, + label = "Cds-HH_Cds-CdCs;CsJ-CbCsH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (7300000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (3220, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (5.7, 'kcal/mol'), + E0 = (5.37, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 363, - label = "Ca_Cd/H/NonDe;C_methyl", + index = 84, + label = "Cds-HH_Cds-CdCs;CsJ-CbCsCs", group1 = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 H 0 {2,S} -5 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (7590000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (515, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (9.8, 'kcal/mol'), + E0 = (4.83, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 364, - label = "Cd/H2_Cd/NonDe/OneDe;C_methyl", + index = 85, + label = "Cds-HH_Cds-CdCs;CsJ-CtHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (4120000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (12100, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (5.2, 'kcal/mol'), + E0 = (5.82, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 365, - label = "Ca_Cd/NonDe2;C_methyl", + index = 86, + label = "Cds-HH_Cds-CdCs;CsJ-CtCsH", group1 = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 {Cs,O,S} 0 {2,S} -5 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (18600000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (2730, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (8.8, 'kcal/mol'), + E0 = (5.36, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 366, - label = "Ct/H_Ct/H;C_methyl", + index = 87, + label = "Cds-HH_Cds-CdCs;CsJ-CtCsCs", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (696, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 88, + label = "Cds-HH_Cds-CdCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (18300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 89, + label = "Cds-HH_Cds-CdCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (9710, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 90, + label = "Cds-HH_Cds-CdCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (28900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-4.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 91, + label = "Cds-HH_Cds-CdCd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (81600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 92, + label = "Cds-HH_Cds-CdCd;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8280, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 93, + label = "Cds-HH_Cds-CdCd;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 94, + label = "Cds-HH_Cds-CdCd;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 95, + label = "Cds-HH_Cds-CdCd;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (86100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 96, + label = "Cds-HH_Cds-CdCd;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (15000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 97, + label = "Cds-HH_Cds-CdCd;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1940, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 98, + label = "Cds-HH_Cds-CdCd;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (30200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 99, + label = "Cds-HH_Cds-CdCd;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (10300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 100, + label = "Cds-HH_Cds-CdCd;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (39900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 101, + label = "Cds-HH_Cds-CdCd;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9820, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 102, + label = "Cds-HH_Cds-CdCd;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 103, + label = "Cds-HH_Cds-CdCd;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (36900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 104, + label = "Cds-HH_Cds-CdCd;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 105, + label = "Cds-HH_Cds-CdCd;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 106, + label = "Cds-HH_Cds-CdCd;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (55800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 107, + label = "Cds-HH_Cds-CdCd;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (29600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 108, + label = "Cds-HH_Cds-CdCd;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (88100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-5.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 109, + label = "Cds-HH_Cds-CbH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 110, + label = "Cds-HH_Cds-CbH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (782, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 111, + label = "Cds-HH_Cds-CbH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (627, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 112, + label = "Cds-HH_Cds-CbH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (464, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 113, + label = "Cds-HH_Cds-CbH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 114, + label = "Cds-HH_Cds-CbH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1410, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 115, + label = "Cds-HH_Cds-CbH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (183, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 116, + label = "Cds-HH_Cds-CbH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2850, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 117, + label = "Cds-HH_Cds-CbH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (974, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 118, + label = "Cds-HH_Cds-CbH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 119, + label = "Cds-HH_Cds-CbH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (926, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 120, + label = "Cds-HH_Cds-CbH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (148, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 121, + label = "Cds-HH_Cds-CbH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3480, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 122, + label = "Cds-HH_Cds-CbH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (785, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 123, + label = "Cds-HH_Cds-CbH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 124, + label = "Cds-HH_Cds-CbH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 125, + label = "Cds-HH_Cds-CbH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 126, + label = "Cds-HH_Cds-CbH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (8320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 127, + label = "Cds-HH_Cds-CbCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 128, + label = "Cds-HH_Cds-CbCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 129, + label = "Cds-HH_Cds-CbCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 130, + label = "Cds-HH_Cds-CbCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (985, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 131, + label = "Cds-HH_Cds-CbCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (17200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 132, + label = "Cds-HH_Cds-CbCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 133, + label = "Cds-HH_Cds-CbCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (388, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 134, + label = "Cds-HH_Cds-CbCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (6050, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 135, + label = "Cds-HH_Cds-CbCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 136, + label = "Cds-HH_Cds-CbCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 137, + label = "Cds-HH_Cds-CbCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1960, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 138, + label = "Cds-HH_Cds-CbCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (314, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 139, + label = "Cds-HH_Cds-CbCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 140, + label = "Cds-HH_Cds-CbCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 141, + label = "Cds-HH_Cds-CbCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (425, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 142, + label = "Cds-HH_Cds-CbCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (11200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 143, + label = "Cds-HH_Cds-CbCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 144, + label = "Cds-HH_Cds-CbCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (17600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 145, + label = "Cds-HH_Cds-CtH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (30600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 146, + label = "Cds-HH_Cds-CtH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 147, + label = "Cds-HH_Cds-CtH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2490, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 148, + label = "Cds-HH_Cds-CtH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1840, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 149, + label = "Cds-HH_Cds-CtH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (32300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 150, + label = "Cds-HH_Cds-CtH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5620, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 151, + label = "Cds-HH_Cds-CtH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (727, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 152, + label = "Cds-HH_Cds-CtH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (11300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 153, + label = "Cds-HH_Cds-CtH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 154, + label = "Cds-HH_Cds-CtH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 155, + label = "Cds-HH_Cds-CtH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 156, + label = "Cds-HH_Cds-CtH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (589, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 157, + label = "Cds-HH_Cds-CtH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 158, + label = "Cds-HH_Cds-CtH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 159, + label = "Cds-HH_Cds-CtH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (795, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 160, + label = "Cds-HH_Cds-CtH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (20900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 161, + label = "Cds-HH_Cds-CtH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (11100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 162, + label = "Cds-HH_Cds-CtH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (33000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-3.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 163, + label = "Cds-HH_Cds-CtCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (31300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 164, + label = "Cds-HH_Cds-CtCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 165, + label = "Cds-HH_Cds-CtCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2550, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 166, + label = "Cds-HH_Cds-CtCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1890, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 167, + label = "Cds-HH_Cds-CtCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (33000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 168, + label = "Cds-HH_Cds-CtCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5750, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 169, + label = "Cds-HH_Cds-CtCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (744, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 170, + label = "Cds-HH_Cds-CtCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (11600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 171, + label = "Cds-HH_Cds-CtCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3960, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 172, + label = "Cds-HH_Cds-CtCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 173, + label = "Cds-HH_Cds-CtCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 174, + label = "Cds-HH_Cds-CtCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (603, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 175, + label = "Cds-HH_Cds-CtCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 176, + label = "Cds-HH_Cds-CtCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3190, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 177, + label = "Cds-HH_Cds-CtCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (814, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 178, + label = "Cds-HH_Cds-CtCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (21400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 179, + label = "Cds-HH_Cds-CtCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (11400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 180, + label = "Cds-HH_Cds-CtCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (33800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-3.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 181, + label = "Cds-HH_Ca;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (22600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 182, + label = "Cds-HH_Ca;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 183, + label = "Cds-HH_Ca;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1840, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 184, + label = "Cds-HH_Ca;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 185, + label = "Cds-HH_Ca;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (23800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 186, + label = "Cds-HH_Ca;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4150, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 187, + label = "Cds-HH_Ca;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (537, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 188, + label = "Cds-HH_Ca;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (8370, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 189, + label = "Cds-HH_Ca;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2860, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 190, + label = "Cds-HH_Ca;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 191, + label = "Cds-HH_Ca;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2720, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 192, + label = "Cds-HH_Ca;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (435, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 193, + label = "Cds-HH_Ca;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 194, + label = "Cds-HH_Ca;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 195, + label = "Cds-HH_Ca;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (588, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 196, + label = "Cds-HH_Ca;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (15400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 197, + label = "Cds-HH_Ca;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (8190, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 198, + label = "Cds-HH_Ca;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (24400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 199, + label = "Cds-CsH_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 200, + label = "Cds-CsH_Cds-HH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 201, + label = "Cds-CsH_Cds-HH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (818, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 202, + label = "Cds-CsH_Cds-HH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (606, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 203, + label = "Cds-CsH_Cds-HH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (10600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 204, + label = "Cds-CsH_Cds-HH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1850, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 205, + label = "Cds-CsH_Cds-HH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (239, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 206, + label = "Cds-CsH_Cds-HH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3720, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 207, + label = "Cds-CsH_Cds-HH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 208, + label = "Cds-CsH_Cds-HH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4910, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 209, + label = "Cds-CsH_Cds-HH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 210, + label = "Cds-CsH_Cds-HH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (193, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 211, + label = "Cds-CsH_Cds-HH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 212, + label = "Cds-CsH_Cds-HH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 213, + label = "Cds-CsH_Cds-HH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (261, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 214, + label = "Cds-CsH_Cds-HH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 215, + label = "Cds-CsH_Cds-HH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 216, + label = "Cds-CsH_Cds-HH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (10800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 217, + label = "Cds-CsH_Cds-CsH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 218, + label = "Cds-CsH_Cds-CsH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 219, + label = "Cds-CsH_Cds-CsH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (821, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 220, + label = "Cds-CsH_Cds-CsH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (608, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 221, + label = "Cds-CsH_Cds-CsH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (10600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 222, + label = "Cds-CsH_Cds-CsH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1850, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 223, + label = "Cds-CsH_Cds-CsH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 224, + label = "Cds-CsH_Cds-CsH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 225, + label = "Cds-CsH_Cds-CsH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1280, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 226, + label = "Cds-CsH_Cds-CsH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4930, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 227, + label = "Cds-CsH_Cds-CsH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 228, + label = "Cds-CsH_Cds-CsH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (194, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 229, + label = "Cds-CsH_Cds-CsH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 230, + label = "Cds-CsH_Cds-CsH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1030, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 231, + label = "Cds-CsH_Cds-CsH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (262, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 232, + label = "Cds-CsH_Cds-CsH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 233, + label = "Cds-CsH_Cds-CsH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 234, + label = "Cds-CsH_Cds-CsH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (10900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 235, + label = "Cds-CsH_Cds-CsCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 236, + label = "Cds-CsH_Cds-CsCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 237, + label = "Cds-CsH_Cds-CsCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1030, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 238, + label = "Cds-CsH_Cds-CsCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (765, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 239, + label = "Cds-CsH_Cds-CsCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (13400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 240, + label = "Cds-CsH_Cds-CsCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 241, + label = "Cds-CsH_Cds-CsCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (301, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 242, + label = "Cds-CsH_Cds-CsCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 243, + label = "Cds-CsH_Cds-CsCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 244, + label = "Cds-CsH_Cds-CsCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 245, + label = "Cds-CsH_Cds-CsCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 246, + label = "Cds-CsH_Cds-CsCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (244, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 247, + label = "Cds-CsH_Cds-CsCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 248, + label = "Cds-CsH_Cds-CsCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 249, + label = "Cds-CsH_Cds-CsCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 250, + label = "Cds-CsH_Cds-CsCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (8680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 251, + label = "Cds-CsH_Cds-CsCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 252, + label = "Cds-CsH_Cds-CsCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (13700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 253, + label = "Cds-CsH_Cds-CdH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 254, + label = "Cds-CsH_Cds-CdH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 255, + label = "Cds-CsH_Cds-CdH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (922, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 256, + label = "Cds-CsH_Cds-CdH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (683, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 257, + label = "Cds-CsH_Cds-CdH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (11900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 258, + label = "Cds-CsH_Cds-CdH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2080, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 259, + label = "Cds-CsH_Cds-CdH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (269, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 260, + label = "Cds-CsH_Cds-CdH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4190, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 261, + label = "Cds-CsH_Cds-CdH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 262, + label = "Cds-CsH_Cds-CdH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 263, + label = "Cds-CsH_Cds-CdH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 264, + label = "Cds-CsH_Cds-CdH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (218, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 265, + label = "Cds-CsH_Cds-CdH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 266, + label = "Cds-CsH_Cds-CdH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 267, + label = "Cds-CsH_Cds-CdH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (295, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 268, + label = "Cds-CsH_Cds-CdH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 269, + label = "Cds-CsH_Cds-CdH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 270, + label = "Cds-CsH_Cds-CdH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (12200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 271, + label = "Cds-CsH_Cds-CdCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 272, + label = "Cds-CsH_Cds-CdCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 273, + label = "Cds-CsH_Cds-CdCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1050, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 274, + label = "Cds-CsH_Cds-CdCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (775, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 275, + label = "Cds-CsH_Cds-CdCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (13600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 276, + label = "Cds-CsH_Cds-CdCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 277, + label = "Cds-CsH_Cds-CdCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (305, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 278, + label = "Cds-CsH_Cds-CdCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 279, + label = "Cds-CsH_Cds-CdCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 280, + label = "Cds-CsH_Cds-CdCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 281, + label = "Cds-CsH_Cds-CdCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1550, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. +""", +) + +entry( + index = 282, + label = "Cds-CsH_Cds-CdCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (247, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. +""", +) + +entry( + index = 283, + label = "Cds-CsH_Cds-CdCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5810, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. +""", +) + +entry( + index = 284, + label = "Cds-CsH_Cds-CdCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1310, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. +""", +) + +entry( + index = 285, + label = "Cds-CsH_Cds-CdCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (334, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. +""", +) + +entry( + index = 286, + label = "Cds-CsH_Cds-CdCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (8790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. +""", +) + +entry( + index = 287, + label = "Cds-CsH_Cds-CdCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 20. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. +""", +) + +entry( + index = 288, + label = "Cds-CsH_Cds-CdCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (13900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 20. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. +""", +) + +entry( + index = 289, + label = "Cds-CsH_Cds-CdCd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (39100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 20. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. +""", +) + +entry( + index = 290, + label = "Cds-CsH_Cds-CdCd;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3980, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[94] Baulch,D.L.; Cobos,C.J.;Cox,R.A;Frank,P.;Hayman,G.;Just,T.;Kerr,J.A.;Murells,T.;Philling,M.J.;Troe,J.;Walker,R.W.; Warnatz, J. J Phys Chem. Ref. Data 1994,23,847. +literature review. C2H4 + H --> C2H5. C.D.W. divided rate expression by 2, to get rate of addition per site +pg.916-920: Discussion on evaluated data + +H+C2H4(+m) --> C2H5(+m): "The analysis of the rxn is based on theoretical fall-off + +curves and strong collision low pressure rate coefficients which were calculated +using a rxn threshold of 154.78 kJ/mol." The rate coefficient stored in RMG +is the high-pressure limit, k_inf. +MRH 31-Aug-2009 +""", +) + +entry( + index = 291, + label = "Cds-CsH_Cds-CdCd;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3190, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +literature review. C2H4 + CH3 --> n-C3H7. C.D.W. divided rate expression by 2, to get rate of addition per site +pg. 1191: Discussion on evaluated data + +Entry 18,16 (b) + +Recommended data is from other Review paper by Kerr and Parsonage (1972) + +MRH 28-Aug-2009 +""", +) + +entry( + index = 292, + label = "Cds-CsH_Cds-CdCd;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[147] Knyazev,V.D.;Slagle,I.R. J Phys. Chem. 1996 100, 5318. +Pressure up to 10 atm. Excitation; thermal, analysis: mass spectrometry. C2H4 + C2H5--> n-C4H9. C.D.W. divided rate expression by 2, to get rate of addtion per site +""", +) + +entry( + index = 293, + label = "Cds-CsH_Cds-CdCd;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (41300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[90] Tsang,W.J. Phys. Chem. Ref. Data 1987,16,471. +literature review. C2H4+ CH2OH --> CH2CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site +pg. 502: Discussion on evaluated data + +Entry 39,18 (a): No data available at the time. Author suggests rate coefficient expression + +of 8.0x10^-14 * exp(-3500/T) cm3/molecule/s noting rates of alkyl radical addition +to ethylene are similar (Kerr, J.A., Trotman-Dickenson, A.F.) +MRH 30-Aug-2009 +""", +) + +entry( + index = 294, + label = "Cds-CsH_Cds-CdCd;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[148] Weissman and Benson. Estimated values. Activation energy is a lower limit. Pressure 1.00 atm. +C2H4 + C2H3 --> CH2=CHCH2CH2 C.D.W. divided rate expression by 2, to get rate of addition per site +""", +) + +entry( + index = 295, + label = "Cds-CsH_Cds-CdCd;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (931, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[89] Tsang et al. Literature Review. +C2H4 + OH --> CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site + +pg. 1189: Discussion on evaluated data (in theory) + +Online reference does not have pages 1188-1189; pages 1198-1199 come between +pages 1187&1190 and between 1197&1200 +Following discussion is only based on table (pg. 1097) that summarizes all evaluated + +data in the reference +Entry 18,6 (b) + +Table states rxn is pressure-dependent: C2H4+OH(+M)=C2H4OH(+M) + +Only data available in table is k=9.0x10^-12 +MRH 28-Aug-2009 +""", +) + +entry( + index = 296, + label = "Cds-CsH_Cds-CdCd;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (14500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[149] Tsang experiments and limited review. CH3CH=CH2 + H --> iso-C3H7 +""", +) + +entry( + index = 297, + label = "Cds-CsH_Cds-CdCd;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4950, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[150] Knayzev et al. Data derived from fitting to a complex mechanism. Pressure up to 10 atm. Excitation : flash photolysis, analysis : mass spectrometry +CH3CH=CH2 + CH3 --> sec-C4H9 +""", +) + +entry( + index = 298, + label = "Cds-CsH_Cds-CdCd;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (19200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[93] Tsang literature review. CH3CH=CH2 + CH3 --> sec-C4H9 +pg.237-239: Discussion on evaluated data + +Entry 46,16(a): Recommended rate coefficient is that reported by Kerr and Parsonage (1972). + +Author notes that rxn is pressure dependent and lists fall-off ratios and +collision efficiencies; these are not stored in RMG. +MRH 31-Aug-2009 +""", +) + +entry( + index = 299, + label = "Cds-CsH_Cds-CdCd;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4710, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[151] Barbe et al. Data is estimated. Pressure 0.04-0.26 atm. CH3CH=CH2 + .CH2CH=CH2 --> CH3CH(.)CH2CH2CH=CH2 +""", +) + +entry( + index = 300, + label = "Cds-CsH_Cds-CdCd;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (754, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[93] Tsang literature review. CH3CH=CH2 + tert-C4H9 --> (CH3)3CCH2CH(.)CH3 +pg.247: Discussion on evaluated data + +Entry 46,44(terminal): Recommended rate coefficient is based on summary of data on alkyl + +radical addition to olefins (Kerr and Parsonage, 1972). +MRH 31-Aug-2009 +""", +) + +entry( + index = 301, + label = "Cds-CsH_Cds-CdCd;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[152] Perrin et al. Data is estimated. Pressure 0.01-0.13 atm. +CH2=CHCH=CH2 + .CH3 --> CH2CH=CHCH2CH3 C.D.W. divied rate expression by 2, to get rate of addition per site. +""", +) + +entry( + index = 302, + label = "Cds-CsH_Cds-CdCd;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[153] Knayzev et al. Pressure ~ 0.01 atm. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 +""", +) + +entry( + index = 303, + label = "Cds-CsH_Cds-CdCd;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[303] Seres et al. Data derived from fitting to a complex mechanism. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 +""", +) + +entry( + index = 304, + label = "Cds-CsH_Cds-CdCd;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (26800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[149] Tsang experiments and limited review. CH3CH=CH2 + H --> n-C3H7 +""", +) + +entry( + index = 305, + label = "Cds-CsH_Cds-CdCd;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (14200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[147] Knyazev et al. Pressure up to 10 atm. Excitation : thermal, analysis : mass spectrometry. +CH3CH=CH2 + CH3 --> iso-C4H9 +""", +) + +entry( + index = 306, + label = "Cds-CsH_Cds-CdCd;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (42300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-3.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[93] literature review. CH3CH=CH2 + CH3 --> iso-C4H9 +pg.237-239: Discussion on evaluated data + +Entry 46,16(b): Recommended rate coefficient is from reverse rate and equilibrium constant. + +Author notes that rxn is pressure dependent and lists fall-off ratios and +collision efficiencies; these are not stored in RMG. +MRH 31-Aug-2009 +""", +) + +entry( + index = 307, + label = "Cds-CsH_Cds-CbH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3690, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[155] Slagle et al. Data deriver from detailed balance/reverse rate. Pressure ~ 0.01 atm. +Iso-C4H8 + .CH3 --> (CH3)3CCH2 +""", +) + +entry( + index = 308, + label = "Cds-CsH_Cds-CbH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (375, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] +""", +) + +entry( + index = 309, + label = "Cds-CsH_Cds-CbH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (301, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] +""", +) + +entry( + index = 310, + label = "Cds-CsH_Cds-CbH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (223, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] +""", +) + +entry( + index = 311, + label = "Cds-CsH_Cds-CbH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] +""", +) + +entry( + index = 312, + label = "Cds-CsH_Cds-CbH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (679, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] +""", +) + +entry( + index = 313, + label = "Cds-CsH_Cds-CbH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (87.8, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 314, + label = "Cds-CsH_Cds-CbH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1370, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[156] Scherzer et al. Data derived from fitting to a complex mechanism. Pressure 0.04 atm. Excitation: thermal, analysis: GC. +CH2=C=CH2 + .CH3 --> CH3CH2C=CH2 +""", +) + +entry( + index = 315, + label = "Cds-CsH_Cds-CbH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (467, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[157] Tsang et al. Absolute Value Measured directly. Pressure 2 - 7 atm. Excitation: thermal, analysis : GC. +CH2=C=CH2 + H --> .CH2CH=CH2 +""", +) + +entry( + index = 316, + label = "Cds-CsH_Cds-CbH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[158] Tsang. Data is estimated. Pressure 1.50-5.00 atm. CH2=C=CH2 + CH3 --> CH2C(CH3)=CH2 +""", +) + +entry( + index = 317, + label = "Cds-CsH_Cds-CbH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (445, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. In his reaction type 18. +""", +) + +entry( + index = 318, + label = "Cds-CsH_Cds-CbH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (71.1, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. In his reaction type 18. +""", +) + +entry( + index = 319, + label = "Cds-CsH_Cds-CbH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1670, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[144] Bozzelli et al. Based upon CH3 addition to CO (Anastasi and Maw) +""", +) + +entry( + index = 320, + label = "Cds-CsH_Cds-CbH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (377, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[159] Curran et al. His estimation in DME oxidation modeling for ketohydroperoxide decomposition. +H2CO + HCO2. (formic acid radical) --> + .OCH2OCHO (ester) (Rxn. 338, p. 234) + +Verified by Greg Magoon; it is not immediately clear whether this rate constant is for high pressure limit, but based on other references to high pressure limit in the paper, I suspect that it is a high pressure limit value; also, note that CO_O group is used for H2CO...MRH and I have interpreted CO_O as referring to any carbonyl group +""", +) + +entry( + index = 321, + label = "Cds-CsH_Cds-CbH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (96.1, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[160] Knoll et al. Data derived from fitting to a complex mechanism. Pressure 0.08 atm. Excitation : direct photolysis, analysis : mass spectrometry. +N-C3H7 + C2HO --> N-C4H9O +""", +) + +entry( + index = 322, + label = "Cds-CsH_Cds-CbH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[161] Knoll et al. Absolute value measured directly. Pressure 0.28 - 1.17 atm. Excitation : thermal, analysis : mass spectrometry. +(CH3)2CO + .CH3 --> (CH3)3CO +""", +) + +entry( + index = 323, + label = "Cds-CsH_Cds-CbH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[134] Warnatz literature review. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + H --> C2H3 +""", +) + +entry( + index = 324, + label = "Cds-CsH_Cds-CbH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (3990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[162] E.W.Diau and M.C.Lin. RRK(M) extrapolation. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + CH3 --> CH3CH=CH +""", +) + +entry( + index = 325, + label = "Cds-CsH_Cds-CbCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7840, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[163] Kerr et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + .C2H5 --> CH3CH2CH=CH +""", +) + +entry( + index = 326, + label = "Cds-CsH_Cds-CbCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (796, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[93] Tsang et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + .CH2CH=CH2 --> CHCH2CH=CH + +pg.263: Discussion on evaluated data + +Entry 47,20(a): Recommended rate coefficient is estimated from the addition of alkyl + +radicals to C2H2. Author notes that this could be used as an upper limit for +cyclopentadiene formation. +MRH 31-Aug-2009 +""", +) + +entry( + index = 327, + label = "Cds-CsH_Cds-CbCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (638, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[163] Kerr et al. literature review. Pressure 0.07-0.13 atm. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + Iso-C3H7 --> (CH3)2CHCH=CH +""", +) + +entry( + index = 328, + label = "Cds-CsH_Cds-CbCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (473, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[164] Dominguez et al. Data derived from fitting to a complex mechanism. Pressure 0.01-0.32 atm. Excitation : direct photolysis, analysis : GC. +C2H2 + Tert-C4H9 --> (CH3)3CCH=CH C.D.W divided rate expression by 2, to get rate of addition per site. +""", +) + +entry( + index = 329, + label = "Cds-CsH_Cds-CbCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[121] Weissman et al. Transition state theory. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + C2H3 --> CH2=CHCH=CH. +""", +) + +entry( + index = 330, + label = "Cds-CsH_Cds-CbCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + C2H3 --> CH2=CHCH=CH. (Rxn. -5?) + +Verified by Greg Magoon: note: NIST seems to have values (http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:5 , which agree with RMG's original values) that are slightly diferent than this paper's values (p. 637); I can't seem to figure out where the NIST values are coming from (maybe Table 3?); therefore, I have changed rateLibrary to use paper parameters of 10^8.8 (/2) and 4.9 kcal/mol (these values seem to actually be taken from other publications, however), which I am assuming to be high-pressure values; also note that values from other sources are available in the NIST Kinetics Database +""", +) + +entry( + index = 331, + label = "Cds-CsH_Cds-CbCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (186, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + CCH --> HC(tb)CCH=CH. (Rxn. 18?) + +NIST Record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:4 +Verified by Greg Magoon: it looks like value is taken from Rxn 18 of Table 3 (1E10), and is apparently non-pressure dependent (and non-temp dependent); based on the table, it looks like Ref. 42 in this paper may be the ultimate source of the value? +""", +) + +entry( + index = 332, + label = "Cds-CsH_Cds-CbCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[95] Baulch et al. literature review. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + .OH --> HOCH=CH + +pg.583-584: Discussion on evaluated data + +OH+C2H2(+m) --> C2H2OH(+m): "At temperatures below ~1100K and at atmospheric pressure, + +the addition channel becomes important and shows a strong pressure dependence. +The following parameters give a reasonable representation of the high temperature data +for k and are also compatible with Atkinson's analysis at low temperature ..." +RMG stores the recommended high-pressure limit rate coefficient, k_inf. + +MRH 31-Aug-2009 +""", +) + +entry( + index = 333, + label = "Cds-CsH_Cds-CbCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (991, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[166] Miller et al. Transition State Theory. C.D.W divided rate expression by 2, to get rate of addition per site. +Same reaction as #332, #333 ranked as more accurate in rate library than #332, but they are both from relatively old sources from the early '90s. + +C2H2 + .OH --> HOCH=CH +""", +) + +entry( + index = 334, + label = "Cds-CsH_Cds-CbCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3830, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[144] Bozzelli et al. Based upon CH3 addition to C2H2 (NIST) +""", +) + +entry( + index = 335, + label = "Cds-CsH_Cds-CbCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (943, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 336, + label = "Cds-CsH_Cds-CbCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (151, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 337, + label = "Cds-CsH_Cds-CbCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 338, + label = "Cds-CsH_Cds-CbCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (799, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 339, + label = "Cds-CsH_Cds-CbCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (204, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 340, + label = "Cds-CsH_Cds-CbCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 341, + label = "Cds-CsH_Cds-CbCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2840, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 342, + label = "Cds-CsH_Cds-CbCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (8470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 343, + label = "Cds-CsH_Cds-CtH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 344, + label = "Cds-CsH_Cds-CtH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 345, + label = "Cds-CsH_Cds-CtH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 346, + label = "Cds-CsH_Cds-CtH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (885, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 347, + label = "Cds-CsH_Cds-CtH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (15500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 348, + label = "Cds-CsH_Cds-CtH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 349, + label = "Cds-CsH_Cds-CtH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (349, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 350, + label = "Cds-CsH_Cds-CtH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 351, + label = "Cds-CsH_Cds-CtH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1860, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 352, + label = "Cds-CsH_Cds-CtH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 353, + label = "Cds-CsH_Cds-CtH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 354, + label = "Cds-CsH_Cds-CtH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (283, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 355, + label = "Cds-CsH_Cds-CtH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 356, + label = "Cds-CsH_Cds-CtH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 357, + label = "Cds-CsH_Cds-CtH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (382, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 358, + label = "Cds-CsH_Cds-CtH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (10000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 359, + label = "Cds-CsH_Cds-CtH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 360, + label = "Cds-CsH_Cds-CtH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (15900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 361, + label = "Cds-CsH_Cds-CtCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 362, + label = "Cds-CsH_Cds-CtCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 363, + label = "Cds-CsH_Cds-CtCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 364, + label = "Cds-CsH_Cds-CtCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (906, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 365, + label = "Cds-CsH_Cds-CtCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (15900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 366, + label = "Cds-CsH_Cds-CtCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 367, + label = "Cds-CsH_Cds-CtCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (357, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 368, + label = "Cds-CsH_Cds-CtCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 369, + label = "Cds-CsH_Cds-CtCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 370, + label = "Cds-CsH_Cds-CtCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7350, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 371, + label = "Cds-CsH_Cds-CtCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 372, + label = "Cds-CsH_Cds-CtCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (289, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 373, + label = "Cds-CsH_Cds-CtCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 374, + label = "Cds-CsH_Cds-CtCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 375, + label = "Cds-CsH_Cds-CtCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (391, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 376, + label = "Cds-CsH_Cds-CtCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (10300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 377, + label = "Cds-CsH_Cds-CtCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5450, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 378, + label = "Cds-CsH_Cds-CtCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (16200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 379, + label = "Cds-CsH_Ca;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 380, + label = "Cds-CsH_Ca;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 381, + label = "Cds-CsH_Ca;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (883, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 382, + label = "Cds-CsH_Ca;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (654, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 383, + label = "Cds-CsH_Ca;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (11400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 384, + label = "Cds-CsH_Ca;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 385, + label = "Cds-CsH_Ca;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (258, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 386, + label = "Cds-CsH_Ca;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 387, + label = "Cds-CsH_Ca;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1370, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 388, + label = "Cds-CsH_Ca;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 389, + label = "Cds-CsH_Ca;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 390, + label = "Cds-CsH_Ca;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (209, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 391, + label = "Cds-CsH_Ca;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 392, + label = "Cds-CsH_Ca;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 393, + label = "Cds-CsH_Ca;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (282, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 394, + label = "Cds-CsH_Ca;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7420, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 395, + label = "Cds-CsH_Ca;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3930, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 396, + label = "Cds-CsH_Ca;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (11700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 397, + label = "Cds-CsCs_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 398, + label = "Cds-CsCs_Cds-HH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (634, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 399, + label = "Cds-CsCs_Cds-HH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (508, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 400, + label = "Cds-CsCs_Cds-HH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (376, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 401, + label = "Cds-CsCs_Cds-HH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (6580, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 402, + label = "Cds-CsCs_Cds-HH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 403, + label = "Cds-CsCs_Cds-HH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (148, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 404, + label = "Cds-CsCs_Cds-HH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2310, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 405, + label = "Cds-CsCs_Cds-HH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (789, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 406, + label = "Cds-CsCs_Cds-HH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3050, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 407, + label = "Cds-CsCs_Cds-HH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (751, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 408, + label = "Cds-CsCs_Cds-HH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 409, + label = "Cds-CsCs_Cds-HH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2820, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 410, + label = "Cds-CsCs_Cds-HH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (636, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 411, + label = "Cds-CsCs_Cds-HH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (162, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 412, + label = "Cds-CsCs_Cds-HH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 413, + label = "Cds-CsCs_Cds-HH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 414, + label = "Cds-CsCs_Cds-HH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (6740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 415, + label = "Cds-CsCs_Cds-CsH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. +""", +) + +entry( + index = 416, + label = "Cds-CsCs_Cds-CsH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (636, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Sandeep CBS-QB3 calculations +""", +) + +entry( + index = 417, + label = "Cds-CsCs_Cds-CsH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (510, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 418, + label = "Cds-CsCs_Cds-CsH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (378, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 419, + label = "Cds-CsCs_Cds-CsH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (6610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 420, + label = "Cds-CsCs_Cds-CsH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 421, + label = "Cds-CsCs_Cds-CsH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (149, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 422, + label = "Cds-CsCs_Cds-CsH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 423, + label = "Cds-CsCs_Cds-CsH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (793, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 424, + label = "Cds-CsCs_Cds-CsH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 425, + label = "Cds-CsCs_Cds-CsH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (754, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 426, + label = "Cds-CsCs_Cds-CsH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (121, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 427, + label = "Cds-CsCs_Cds-CsH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2830, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 428, + label = "Cds-CsCs_Cds-CsH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (639, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 429, + label = "Cds-CsCs_Cds-CsH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (163, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 430, + label = "Cds-CsCs_Cds-CsH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 431, + label = "Cds-CsCs_Cds-CsH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 432, + label = "Cds-CsCs_Cds-CsH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (6770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 433, + label = "Cds-CsCs_Cds-CsCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7880, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 434, + label = "Cds-CsCs_Cds-CsCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (801, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 435, + label = "Cds-CsCs_Cds-CsCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (642, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 436, + label = "Cds-CsCs_Cds-CsCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (476, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 437, + label = "Cds-CsCs_Cds-CsCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 438, + label = "Cds-CsCs_Cds-CsCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1450, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 439, + label = "Cds-CsCs_Cds-CsCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (187, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 440, + label = "Cds-CsCs_Cds-CsCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 441, + label = "Cds-CsCs_Cds-CsCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (997, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 442, + label = "Cds-CsCs_Cds-CsCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3860, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 443, + label = "Cds-CsCs_Cds-CsCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (949, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 444, + label = "Cds-CsCs_Cds-CsCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (152, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 445, + label = "Cds-CsCs_Cds-CsCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 446, + label = "Cds-CsCs_Cds-CsCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (804, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 447, + label = "Cds-CsCs_Cds-CsCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (205, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 448, + label = "Cds-CsCs_Cds-CsCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 449, + label = "Cds-CsCs_Cds-CsCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2860, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 450, + label = "Cds-CsCs_Cds-CsCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (8520, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 451, + label = "Cds-CsCs_Cds-CdH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7030, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 452, + label = "Cds-CsCs_Cds-CdH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (714, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 453, + label = "Cds-CsCs_Cds-CdH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (573, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 454, + label = "Cds-CsCs_Cds-CdH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (425, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 455, + label = "Cds-CsCs_Cds-CdH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7420, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 456, + label = "Cds-CsCs_Cds-CdH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 457, + label = "Cds-CsCs_Cds-CdH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (167, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 458, + label = "Cds-CsCs_Cds-CdH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 459, + label = "Cds-CsCs_Cds-CdH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (890, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 460, + label = "Cds-CsCs_Cds-CdH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 461, + label = "Cds-CsCs_Cds-CdH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (847, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 462, + label = "Cds-CsCs_Cds-CdH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (135, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 463, + label = "Cds-CsCs_Cds-CdH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 464, + label = "Cds-CsCs_Cds-CdH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (717, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 465, + label = "Cds-CsCs_Cds-CdH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (183, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 466, + label = "Cds-CsCs_Cds-CdH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4810, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 467, + label = "Cds-CsCs_Cds-CdH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2550, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 468, + label = "Cds-CsCs_Cds-CdH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (7600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 469, + label = "Cds-CsCs_Cds-CdCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7980, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 470, + label = "Cds-CsCs_Cds-CdCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (811, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 471, + label = "Cds-CsCs_Cds-CdCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (650, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 472, + label = "Cds-CsCs_Cds-CdCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (482, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 473, + label = "Cds-CsCs_Cds-CdCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 474, + label = "Cds-CsCs_Cds-CdCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 475, + label = "Cds-CsCs_Cds-CdCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (190, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 476, + label = "Cds-CsCs_Cds-CdCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2960, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 477, + label = "Cds-CsCs_Cds-CdCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 478, + label = "Cds-CsCs_Cds-CdCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3910, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 479, + label = "Cds-CsCs_Cds-CdCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (961, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 480, + label = "Cds-CsCs_Cds-CdCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (154, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 481, + label = "Cds-CsCs_Cds-CdCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 482, + label = "Cds-CsCs_Cds-CdCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (814, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 483, + label = "Cds-CsCs_Cds-CdCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (208, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 484, + label = "Cds-CsCs_Cds-CdCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 485, + label = "Cds-CsCs_Cds-CdCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 486, + label = "Cds-CsCs_Cds-CdCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (8630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 487, + label = "Cds-CsCs_Cds-CdCd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (24300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 488, + label = "Cds-CsCs_Cds-CdCd;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 489, + label = "Cds-CsCs_Cds-CdCd;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1980, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 490, + label = "Cds-CsCs_Cds-CdCd;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 491, + label = "Cds-CsCs_Cds-CdCd;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (25700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 492, + label = "Cds-CsCs_Cds-CdCd;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 493, + label = "Cds-CsCs_Cds-CdCd;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (578, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 494, + label = "Cds-CsCs_Cds-CdCd;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (9020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 495, + label = "Cds-CsCs_Cds-CdCd;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3080, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 496, + label = "Cds-CsCs_Cds-CdCd;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 497, + label = "Cds-CsCs_Cds-CdCd;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2930, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 498, + label = "Cds-CsCs_Cds-CdCd;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (468, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 499, + label = "Cds-CsCs_Cds-CdCd;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 500, + label = "Cds-CsCs_Cds-CdCd;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2480, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 501, + label = "Cds-CsCs_Cds-CdCd;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (633, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 502, + label = "Cds-CsCs_Cds-CdCd;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (16600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 503, + label = "Cds-CsCs_Cds-CdCd;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (8830, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 504, + label = "Cds-CsCs_Cds-CdCd;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (26300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 505, + label = "Cds-CsCs_Cds-CbH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 506, + label = "Cds-CsCs_Cds-CbH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (233, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 507, + label = "Cds-CsCs_Cds-CbH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (187, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 508, + label = "Cds-CsCs_Cds-CbH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (139, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 509, + label = "Cds-CsCs_Cds-CbH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2420, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 510, + label = "Cds-CsCs_Cds-CbH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (422, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 511, + label = "Cds-CsCs_Cds-CbH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (54.6, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 512, + label = "Cds-CsCs_Cds-CbH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (851, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 513, + label = "Cds-CsCs_Cds-CbH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (291, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 514, + label = "Cds-CsCs_Cds-CbH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 515, + label = "Cds-CsCs_Cds-CbH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (276, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 516, + label = "Cds-CsCs_Cds-CbH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (44.2, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 517, + label = "Cds-CsCs_Cds-CbH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1040, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 518, + label = "Cds-CsCs_Cds-CbH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (234, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 519, + label = "Cds-CsCs_Cds-CbH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (59.7, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 520, + label = "Cds-CsCs_Cds-CbH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 521, + label = "Cds-CsCs_Cds-CbH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (833, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 522, + label = "Cds-CsCs_Cds-CbH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (2480, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 523, + label = "Cds-CsCs_Cds-CbCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 524, + label = "Cds-CsCs_Cds-CbCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (495, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 525, + label = "Cds-CsCs_Cds-CbCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (397, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 526, + label = "Cds-CsCs_Cds-CbCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (294, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 527, + label = "Cds-CsCs_Cds-CbCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 528, + label = "Cds-CsCs_Cds-CbCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (895, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 529, + label = "Cds-CsCs_Cds-CbCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (116, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 530, + label = "Cds-CsCs_Cds-CbCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 531, + label = "Cds-CsCs_Cds-CbCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (616, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 532, + label = "Cds-CsCs_Cds-CbCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 533, + label = "Cds-CsCs_Cds-CbCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (586, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 534, + label = "Cds-CsCs_Cds-CbCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (93.8, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 535, + label = "Cds-CsCs_Cds-CbCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 536, + label = "Cds-CsCs_Cds-CbCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (497, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 537, + label = "Cds-CsCs_Cds-CbCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (127, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 538, + label = "Cds-CsCs_Cds-CbCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 539, + label = "Cds-CsCs_Cds-CbCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 540, + label = "Cds-CsCs_Cds-CbCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (5260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 541, + label = "Cds-CsCs_Cds-CtH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 542, + label = "Cds-CsCs_Cds-CtH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (926, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 543, + label = "Cds-CsCs_Cds-CtH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (743, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 544, + label = "Cds-CsCs_Cds-CtH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (550, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 545, + label = "Cds-CsCs_Cds-CtH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (9620, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 546, + label = "Cds-CsCs_Cds-CtH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 547, + label = "Cds-CsCs_Cds-CtH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (217, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 548, + label = "Cds-CsCs_Cds-CtH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 549, + label = "Cds-CsCs_Cds-CtH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 550, + label = "Cds-CsCs_Cds-CtH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 551, + label = "Cds-CsCs_Cds-CtH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 552, + label = "Cds-CsCs_Cds-CtH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (176, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 553, + label = "Cds-CsCs_Cds-CtH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 554, + label = "Cds-CsCs_Cds-CtH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (930, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 555, + label = "Cds-CsCs_Cds-CtH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (237, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 556, + label = "Cds-CsCs_Cds-CtH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 557, + label = "Cds-CsCs_Cds-CtH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3310, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 558, + label = "Cds-CsCs_Cds-CtH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (9860, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 559, + label = "Cds-CsCs_Cds-CtCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 560, + label = "Cds-CsCs_Cds-CtCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (948, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 561, + label = "Cds-CsCs_Cds-CtCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (761, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 562, + label = "Cds-CsCs_Cds-CtCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (563, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 563, + label = "Cds-CsCs_Cds-CtCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (9850, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 564, + label = "Cds-CsCs_Cds-CtCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1720, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 565, + label = "Cds-CsCs_Cds-CtCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (222, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 566, + label = "Cds-CsCs_Cds-CtCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 567, + label = "Cds-CsCs_Cds-CtCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 568, + label = "Cds-CsCs_Cds-CtCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 569, + label = "Cds-CsCs_Cds-CtCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 570, + label = "Cds-CsCs_Cds-CtCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 571, + label = "Cds-CsCs_Cds-CtCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 572, + label = "Cds-CsCs_Cds-CtCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (952, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 573, + label = "Cds-CsCs_Cds-CtCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (243, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 574, + label = "Cds-CsCs_Cds-CtCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 575, + label = "Cds-CsCs_Cds-CtCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 576, + label = "Cds-CsCs_Cds-CtCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (10100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 577, + label = "Cds-CsCs_Ca;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 578, + label = "Cds-CsCs_Ca;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (684, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 579, + label = "Cds-CsCs_Ca;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (549, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 580, + label = "Cds-CsCs_Ca;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (407, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 581, + label = "Cds-CsCs_Ca;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 582, + label = "Cds-CsCs_Ca;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 583, + label = "Cds-CsCs_Ca;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (160, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 584, + label = "Cds-CsCs_Ca;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 585, + label = "Cds-CsCs_Ca;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (852, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 586, + label = "Cds-CsCs_Ca;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 587, + label = "Cds-CsCs_Ca;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (811, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 588, + label = "Cds-CsCs_Ca;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 589, + label = "Cds-CsCs_Ca;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3050, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 590, + label = "Cds-CsCs_Ca;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (687, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 591, + label = "Cds-CsCs_Ca;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (175, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 592, + label = "Cds-CsCs_Ca;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 593, + label = "Cds-CsCs_Ca;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 594, + label = "Cds-CsCs_Ca;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (7280, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 595, + label = "Cds-CdH_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 596, + label = "Cds-CdH_Cds-HH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 597, + label = "Cds-CdH_Cds-HH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1080, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 598, + label = "Cds-CdH_Cds-HH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (798, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 599, + label = "Cds-CdH_Cds-HH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (14000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 600, + label = "Cds-CdH_Cds-HH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 601, + label = "Cds-CdH_Cds-HH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (314, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 602, + label = "Cds-CdH_Cds-HH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 603, + label = "Cds-CdH_Cds-HH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1670, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 604, + label = "Cds-CdH_Cds-HH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 605, + label = "Cds-CdH_Cds-HH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1590, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 606, + label = "Cds-CdH_Cds-HH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (255, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 607, + label = "Cds-CdH_Cds-HH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5980, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 608, + label = "Cds-CdH_Cds-HH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1350, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 609, + label = "Cds-CdH_Cds-HH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (344, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 610, + label = "Cds-CdH_Cds-HH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (9050, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 611, + label = "Cds-CdH_Cds-HH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 612, + label = "Cds-CdH_Cds-HH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (14300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 613, + label = "Cds-CdH_Cds-CsH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 614, + label = "Cds-CdH_Cds-CsH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1350, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 615, + label = "Cds-CdH_Cds-CsH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1080, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 616, + label = "Cds-CdH_Cds-CsH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (801, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 617, + label = "Cds-CdH_Cds-CsH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (14000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 618, + label = "Cds-CdH_Cds-CsH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 619, + label = "Cds-CdH_Cds-CsH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (316, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 620, + label = "Cds-CdH_Cds-CsH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 621, + label = "Cds-CdH_Cds-CsH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 622, + label = "Cds-CdH_Cds-CsH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 623, + label = "Cds-CdH_Cds-CsH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 624, + label = "Cds-CdH_Cds-CsH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (256, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 625, + label = "Cds-CdH_Cds-CsH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 626, + label = "Cds-CdH_Cds-CsH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1350, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 627, + label = "Cds-CdH_Cds-CsH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (346, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 628, + label = "Cds-CdH_Cds-CsH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (9090, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 629, + label = "Cds-CdH_Cds-CsH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4820, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 630, + label = "Cds-CdH_Cds-CsH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (14400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 631, + label = "Cds-CdH_Cds-CsCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 632, + label = "Cds-CdH_Cds-CsCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 633, + label = "Cds-CdH_Cds-CsCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 634, + label = "Cds-CdH_Cds-CsCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 635, + label = "Cds-CdH_Cds-CsCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (17600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 636, + label = "Cds-CdH_Cds-CsCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 637, + label = "Cds-CdH_Cds-CsCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (397, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 638, + label = "Cds-CdH_Cds-CsCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (6190, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 639, + label = "Cds-CdH_Cds-CsCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 640, + label = "Cds-CdH_Cds-CsCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 641, + label = "Cds-CdH_Cds-CsCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 642, + label = "Cds-CdH_Cds-CsCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (322, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 643, + label = "Cds-CdH_Cds-CsCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 644, + label = "Cds-CdH_Cds-CsCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 645, + label = "Cds-CdH_Cds-CsCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (435, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 646, + label = "Cds-CdH_Cds-CsCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (11400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 647, + label = "Cds-CdH_Cds-CsCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 648, + label = "Cds-CdH_Cds-CsCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (18100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 649, + label = "Cds-CdH_Cds-CdH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 650, + label = "Cds-CdH_Cds-CdH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1510, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 651, + label = "Cds-CdH_Cds-CdH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 652, + label = "Cds-CdH_Cds-CdH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 653, + label = "Cds-CdH_Cds-CdH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (15700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 654, + label = "Cds-CdH_Cds-CdH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 655, + label = "Cds-CdH_Cds-CdH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (354, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 656, + label = "Cds-CdH_Cds-CdH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 657, + label = "Cds-CdH_Cds-CdH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1890, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 658, + label = "Cds-CdH_Cds-CdH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 659, + label = "Cds-CdH_Cds-CdH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 660, + label = "Cds-CdH_Cds-CdH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (287, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 661, + label = "Cds-CdH_Cds-CdH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6750, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 662, + label = "Cds-CdH_Cds-CdH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1520, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 663, + label = "Cds-CdH_Cds-CdH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (388, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 664, + label = "Cds-CdH_Cds-CdH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (10200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 665, + label = "Cds-CdH_Cds-CdH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5410, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 666, + label = "Cds-CdH_Cds-CdH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (16100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 667, + label = "Cds-CdH_Cds-CdCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 668, + label = "Cds-CdH_Cds-CdCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1720, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 669, + label = "Cds-CdH_Cds-CdCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 670, + label = "Cds-CdH_Cds-CdCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 671, + label = "Cds-CdH_Cds-CdCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (17900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 672, + label = "Cds-CdH_Cds-CdCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 673, + label = "Cds-CdH_Cds-CdCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (402, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 674, + label = "Cds-CdH_Cds-CdCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (6270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 675, + label = "Cds-CdH_Cds-CdCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 676, + label = "Cds-CdH_Cds-CdCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8280, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 677, + label = "Cds-CdH_Cds-CdCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2040, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 678, + label = "Cds-CdH_Cds-CdCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (326, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 679, + label = "Cds-CdH_Cds-CdCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 680, + label = "Cds-CdH_Cds-CdCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1730, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 681, + label = "Cds-CdH_Cds-CdCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 682, + label = "Cds-CdH_Cds-CdCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (11600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 683, + label = "Cds-CdH_Cds-CdCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 684, + label = "Cds-CdH_Cds-CdCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (18300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 685, + label = "Cds-CdH_Cds-CdCd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (51600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 686, + label = "Cds-CdH_Cds-CdCd;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 687, + label = "Cds-CdH_Cds-CdCd;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 688, + label = "Cds-CdH_Cds-CdCd;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 689, + label = "Cds-CdH_Cds-CdCd;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (54400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 690, + label = "Cds-CdH_Cds-CdCd;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (9480, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 691, + label = "Cds-CdH_Cds-CdCd;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1230, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 692, + label = "Cds-CdH_Cds-CdCd;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (19100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 693, + label = "Cds-CdH_Cds-CdCd;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (6530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 694, + label = "Cds-CdH_Cds-CdCd;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 695, + label = "Cds-CdH_Cds-CdCd;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 696, + label = "Cds-CdH_Cds-CdCd;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (993, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 697, + label = "Cds-CdH_Cds-CdCd;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (23300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 698, + label = "Cds-CdH_Cds-CdCd;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 699, + label = "Cds-CdH_Cds-CdCd;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 700, + label = "Cds-CdH_Cds-CdCd;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (35300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 701, + label = "Cds-CdH_Cds-CdCd;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (18700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 702, + label = "Cds-CdH_Cds-CdCd;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (55700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-3.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 703, + label = "Cds-CdH_Cds-CbH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 704, + label = "Cds-CdH_Cds-CbH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (494, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 705, + label = "Cds-CdH_Cds-CbH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (397, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 706, + label = "Cds-CdH_Cds-CbH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (294, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 707, + label = "Cds-CdH_Cds-CbH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 708, + label = "Cds-CdH_Cds-CbH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (895, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 709, + label = "Cds-CdH_Cds-CbH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (116, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 710, + label = "Cds-CdH_Cds-CbH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 711, + label = "Cds-CdH_Cds-CbH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (616, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 712, + label = "Cds-CdH_Cds-CbH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 713, + label = "Cds-CdH_Cds-CbH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (586, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 714, + label = "Cds-CdH_Cds-CbH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (93.7, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 715, + label = "Cds-CdH_Cds-CbH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 716, + label = "Cds-CdH_Cds-CbH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (496, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 717, + label = "Cds-CdH_Cds-CbH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (127, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 718, + label = "Cds-CdH_Cds-CbH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 719, + label = "Cds-CdH_Cds-CbH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 720, + label = "Cds-CdH_Cds-CbH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (5260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 721, + label = "Cds-CdH_Cds-CbCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 722, + label = "Cds-CdH_Cds-CbCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1050, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 723, + label = "Cds-CdH_Cds-CbCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (841, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 724, + label = "Cds-CdH_Cds-CbCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (623, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 725, + label = "Cds-CdH_Cds-CbCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (10900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 726, + label = "Cds-CdH_Cds-CbCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 727, + label = "Cds-CdH_Cds-CbCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (245, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 728, + label = "Cds-CdH_Cds-CbCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3830, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 729, + label = "Cds-CdH_Cds-CbCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1310, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 730, + label = "Cds-CdH_Cds-CbCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5050, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 731, + label = "Cds-CdH_Cds-CbCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 732, + label = "Cds-CdH_Cds-CbCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (199, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 733, + label = "Cds-CdH_Cds-CbCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4670, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 734, + label = "Cds-CdH_Cds-CbCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1050, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 735, + label = "Cds-CdH_Cds-CbCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (269, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 736, + label = "Cds-CdH_Cds-CbCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 737, + label = "Cds-CdH_Cds-CbCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 738, + label = "Cds-CdH_Cds-CbCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (11200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 739, + label = "Cds-CdH_Cds-CtH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (19300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 740, + label = "Cds-CdH_Cds-CtH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1960, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 741, + label = "Cds-CdH_Cds-CtH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 742, + label = "Cds-CdH_Cds-CtH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 743, + label = "Cds-CdH_Cds-CtH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (20400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 744, + label = "Cds-CdH_Cds-CtH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3550, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 745, + label = "Cds-CdH_Cds-CtH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 746, + label = "Cds-CdH_Cds-CtH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (7160, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 747, + label = "Cds-CdH_Cds-CtH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2450, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 748, + label = "Cds-CdH_Cds-CtH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 749, + label = "Cds-CdH_Cds-CtH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 750, + label = "Cds-CdH_Cds-CtH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (372, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 751, + label = "Cds-CdH_Cds-CtH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 752, + label = "Cds-CdH_Cds-CtH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1970, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 753, + label = "Cds-CdH_Cds-CtH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (503, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 754, + label = "Cds-CdH_Cds-CtH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (13200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 755, + label = "Cds-CdH_Cds-CtH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 756, + label = "Cds-CdH_Cds-CtH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (20900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 757, + label = "Cds-CdH_Cds-CtCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (19800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 758, + label = "Cds-CdH_Cds-CtCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 759, + label = "Cds-CdH_Cds-CtCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 760, + label = "Cds-CdH_Cds-CtCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1190, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 761, + label = "Cds-CdH_Cds-CtCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (20900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 762, + label = "Cds-CdH_Cds-CtCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 763, + label = "Cds-CdH_Cds-CtCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 764, + label = "Cds-CdH_Cds-CtCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (7330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 765, + label = "Cds-CdH_Cds-CtCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 766, + label = "Cds-CdH_Cds-CtCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 767, + label = "Cds-CdH_Cds-CtCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 768, + label = "Cds-CdH_Cds-CtCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (381, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 769, + label = "Cds-CdH_Cds-CtCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8950, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 770, + label = "Cds-CdH_Cds-CtCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 771, + label = "Cds-CdH_Cds-CtCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (515, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 772, + label = "Cds-CdH_Cds-CtCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (13500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 773, + label = "Cds-CdH_Cds-CtCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 774, + label = "Cds-CdH_Cds-CtCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (21400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 775, + label = "Cds-CdH_Ca;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 776, + label = "Cds-CdH_Ca;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1450, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 777, + label = "Cds-CdH_Ca;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1160, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 778, + label = "Cds-CdH_Ca;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (862, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 779, + label = "Cds-CdH_Ca;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (15100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 780, + label = "Cds-CdH_Ca;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 781, + label = "Cds-CdH_Ca;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (339, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 782, + label = "Cds-CdH_Ca;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 783, + label = "Cds-CdH_Ca;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 784, + label = "Cds-CdH_Ca;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 785, + label = "Cds-CdH_Ca;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1720, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 786, + label = "Cds-CdH_Ca;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (275, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 787, + label = "Cds-CdH_Ca;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 788, + label = "Cds-CdH_Ca;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 789, + label = "Cds-CdH_Ca;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (372, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 790, + label = "Cds-CdH_Ca;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (9770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 791, + label = "Cds-CdH_Ca;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 792, + label = "Cds-CdH_Ca;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (15400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 793, + label = "Cds-CdCs_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 794, + label = "Cds-CdCs_Cds-HH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (674, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 795, + label = "Cds-CdCs_Cds-HH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (541, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 796, + label = "Cds-CdCs_Cds-HH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 797, + label = "Cds-CdCs_Cds-HH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 798, + label = "Cds-CdCs_Cds-HH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 799, + label = "Cds-CdCs_Cds-HH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (158, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 800, + label = "Cds-CdCs_Cds-HH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 801, + label = "Cds-CdCs_Cds-HH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (840, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 802, + label = "Cds-CdCs_Cds-HH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3250, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 803, + label = "Cds-CdCs_Cds-HH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (799, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 804, + label = "Cds-CdCs_Cds-HH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (128, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 805, + label = "Cds-CdCs_Cds-HH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 806, + label = "Cds-CdCs_Cds-HH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (677, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 807, + label = "Cds-CdCs_Cds-HH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (173, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 808, + label = "Cds-CdCs_Cds-HH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 809, + label = "Cds-CdCs_Cds-HH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2410, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 810, + label = "Cds-CdCs_Cds-HH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (7170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 811, + label = "Cds-CdCs_Cds-CsH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 812, + label = "Cds-CdCs_Cds-CsH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (677, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 813, + label = "Cds-CdCs_Cds-CsH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (543, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 814, + label = "Cds-CdCs_Cds-CsH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (402, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 815, + label = "Cds-CdCs_Cds-CsH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7030, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 816, + label = "Cds-CdCs_Cds-CsH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 817, + label = "Cds-CdCs_Cds-CsH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (158, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 818, + label = "Cds-CdCs_Cds-CsH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 819, + label = "Cds-CdCs_Cds-CsH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (843, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 820, + label = "Cds-CdCs_Cds-CsH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 821, + label = "Cds-CdCs_Cds-CsH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (802, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 822, + label = "Cds-CdCs_Cds-CsH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (128, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 823, + label = "Cds-CdCs_Cds-CsH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 824, + label = "Cds-CdCs_Cds-CsH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 825, + label = "Cds-CdCs_Cds-CsH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (173, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 826, + label = "Cds-CdCs_Cds-CsH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 827, + label = "Cds-CdCs_Cds-CsH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2420, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 828, + label = "Cds-CdCs_Cds-CsH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (7200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 829, + label = "Cds-CdCs_Cds-CsCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 830, + label = "Cds-CdCs_Cds-CsCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (851, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 831, + label = "Cds-CdCs_Cds-CsCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (683, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 832, + label = "Cds-CdCs_Cds-CsCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (506, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 833, + label = "Cds-CdCs_Cds-CsCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8850, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 834, + label = "Cds-CdCs_Cds-CsCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 835, + label = "Cds-CdCs_Cds-CsCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (199, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 836, + label = "Cds-CdCs_Cds-CsCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 837, + label = "Cds-CdCs_Cds-CsCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 838, + label = "Cds-CdCs_Cds-CsCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 839, + label = "Cds-CdCs_Cds-CsCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 840, + label = "Cds-CdCs_Cds-CsCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (161, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 841, + label = "Cds-CdCs_Cds-CsCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 842, + label = "Cds-CdCs_Cds-CsCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (855, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 843, + label = "Cds-CdCs_Cds-CsCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (218, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 844, + label = "Cds-CdCs_Cds-CsCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5730, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 845, + label = "Cds-CdCs_Cds-CsCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3040, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 846, + label = "Cds-CdCs_Cds-CsCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (9060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 847, + label = "Cds-CdCs_Cds-CdH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7480, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 848, + label = "Cds-CdCs_Cds-CdH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 849, + label = "Cds-CdCs_Cds-CdH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 850, + label = "Cds-CdCs_Cds-CdH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (451, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 851, + label = "Cds-CdCs_Cds-CdH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 852, + label = "Cds-CdCs_Cds-CdH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 853, + label = "Cds-CdCs_Cds-CdH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (178, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 854, + label = "Cds-CdCs_Cds-CdH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 855, + label = "Cds-CdCs_Cds-CdH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (947, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 856, + label = "Cds-CdCs_Cds-CdH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 857, + label = "Cds-CdCs_Cds-CdH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 858, + label = "Cds-CdCs_Cds-CdH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (144, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 859, + label = "Cds-CdCs_Cds-CdH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 860, + label = "Cds-CdCs_Cds-CdH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (763, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 861, + label = "Cds-CdCs_Cds-CdH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (195, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 862, + label = "Cds-CdCs_Cds-CdH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 863, + label = "Cds-CdCs_Cds-CdH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2710, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 864, + label = "Cds-CdCs_Cds-CdH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (8090, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 865, + label = "Cds-CdCs_Cds-CdCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8490, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 866, + label = "Cds-CdCs_Cds-CdCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (862, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 867, + label = "Cds-CdCs_Cds-CdCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (692, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 868, + label = "Cds-CdCs_Cds-CdCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (512, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 869, + label = "Cds-CdCs_Cds-CdCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8960, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 870, + label = "Cds-CdCs_Cds-CdCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 871, + label = "Cds-CdCs_Cds-CdCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (202, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 872, + label = "Cds-CdCs_Cds-CdCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3150, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 873, + label = "Cds-CdCs_Cds-CdCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 874, + label = "Cds-CdCs_Cds-CdCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4160, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 875, + label = "Cds-CdCs_Cds-CdCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 876, + label = "Cds-CdCs_Cds-CdCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (164, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 877, + label = "Cds-CdCs_Cds-CdCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3840, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 878, + label = "Cds-CdCs_Cds-CdCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (866, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 879, + label = "Cds-CdCs_Cds-CdCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (221, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 880, + label = "Cds-CdCs_Cds-CdCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5810, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 881, + label = "Cds-CdCs_Cds-CdCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3080, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 882, + label = "Cds-CdCs_Cds-CdCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (9180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 883, + label = "Cds-CdCs_Cds-CdCd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 884, + label = "Cds-CdCs_Cds-CdCd;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 885, + label = "Cds-CdCs_Cds-CdCd;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 886, + label = "Cds-CdCs_Cds-CdCd;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 887, + label = "Cds-CdCs_Cds-CdCd;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (27300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 888, + label = "Cds-CdCs_Cds-CdCd;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 889, + label = "Cds-CdCs_Cds-CdCd;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (615, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 890, + label = "Cds-CdCs_Cds-CdCd;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (9590, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 891, + label = "Cds-CdCs_Cds-CdCd;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 892, + label = "Cds-CdCs_Cds-CdCd;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 893, + label = "Cds-CdCs_Cds-CdCd;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 894, + label = "Cds-CdCs_Cds-CdCd;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (498, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 895, + label = "Cds-CdCs_Cds-CdCd;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 896, + label = "Cds-CdCs_Cds-CdCd;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 897, + label = "Cds-CdCs_Cds-CdCd;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (673, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 898, + label = "Cds-CdCs_Cds-CdCd;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (17700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 899, + label = "Cds-CdCs_Cds-CdCd;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (9390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 900, + label = "Cds-CdCs_Cds-CdCd;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (28000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 901, + label = "Cds-CdCs_Cds-CbH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 902, + label = "Cds-CdCs_Cds-CbH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (248, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 903, + label = "Cds-CdCs_Cds-CbH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (199, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 904, + label = "Cds-CdCs_Cds-CbH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (147, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 905, + label = "Cds-CdCs_Cds-CbH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2580, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 906, + label = "Cds-CdCs_Cds-CbH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (449, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 907, + label = "Cds-CdCs_Cds-CbH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (58.1, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 908, + label = "Cds-CdCs_Cds-CbH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (905, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 909, + label = "Cds-CdCs_Cds-CbH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (309, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 910, + label = "Cds-CdCs_Cds-CbH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 911, + label = "Cds-CdCs_Cds-CbH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (294, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 912, + label = "Cds-CdCs_Cds-CbH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (47, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 913, + label = "Cds-CdCs_Cds-CbH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 914, + label = "Cds-CdCs_Cds-CbH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (249, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 915, + label = "Cds-CdCs_Cds-CbH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (63.5, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 916, + label = "Cds-CdCs_Cds-CbH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1670, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 917, + label = "Cds-CdCs_Cds-CbH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (886, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 918, + label = "Cds-CdCs_Cds-CbH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (2640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 919, + label = "Cds-CdCs_Cds-CbCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 920, + label = "Cds-CdCs_Cds-CbCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (526, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 921, + label = "Cds-CdCs_Cds-CbCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (422, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 922, + label = "Cds-CdCs_Cds-CbCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (313, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 923, + label = "Cds-CdCs_Cds-CbCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 924, + label = "Cds-CdCs_Cds-CbCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (952, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 925, + label = "Cds-CdCs_Cds-CbCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (123, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 926, + label = "Cds-CdCs_Cds-CbCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 927, + label = "Cds-CdCs_Cds-CbCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (655, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 928, + label = "Cds-CdCs_Cds-CbCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 929, + label = "Cds-CdCs_Cds-CbCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (623, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 930, + label = "Cds-CdCs_Cds-CbCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (99.7, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 931, + label = "Cds-CdCs_Cds-CbCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 932, + label = "Cds-CdCs_Cds-CbCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (528, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 933, + label = "Cds-CdCs_Cds-CbCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (135, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 934, + label = "Cds-CdCs_Cds-CbCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 935, + label = "Cds-CdCs_Cds-CbCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1880, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 936, + label = "Cds-CdCs_Cds-CbCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (5600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 937, + label = "Cds-CdCs_Cds-CtH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 938, + label = "Cds-CdCs_Cds-CtH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (985, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 939, + label = "Cds-CdCs_Cds-CtH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 940, + label = "Cds-CdCs_Cds-CtH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (585, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 941, + label = "Cds-CdCs_Cds-CtH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (10200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 942, + label = "Cds-CdCs_Cds-CtH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1780, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 943, + label = "Cds-CdCs_Cds-CtH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (231, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 944, + label = "Cds-CdCs_Cds-CtH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3590, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 945, + label = "Cds-CdCs_Cds-CtH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1230, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 946, + label = "Cds-CdCs_Cds-CtH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4750, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 947, + label = "Cds-CdCs_Cds-CtH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 948, + label = "Cds-CdCs_Cds-CtH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (187, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 949, + label = "Cds-CdCs_Cds-CtH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 950, + label = "Cds-CdCs_Cds-CtH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (989, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 951, + label = "Cds-CdCs_Cds-CtH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (252, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 952, + label = "Cds-CdCs_Cds-CtH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 953, + label = "Cds-CdCs_Cds-CtH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3520, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 954, + label = "Cds-CdCs_Cds-CtH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (10500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 955, + label = "Cds-CdCs_Cds-CtCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9930, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 956, + label = "Cds-CdCs_Cds-CtCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 957, + label = "Cds-CdCs_Cds-CtCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (809, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 958, + label = "Cds-CdCs_Cds-CtCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (599, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 959, + label = "Cds-CdCs_Cds-CtCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (10500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 960, + label = "Cds-CdCs_Cds-CtCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1820, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 961, + label = "Cds-CdCs_Cds-CtCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (236, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 962, + label = "Cds-CdCs_Cds-CtCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 963, + label = "Cds-CdCs_Cds-CtCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 964, + label = "Cds-CdCs_Cds-CtCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4860, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 965, + label = "Cds-CdCs_Cds-CtCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1190, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 966, + label = "Cds-CdCs_Cds-CtCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (191, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 967, + label = "Cds-CdCs_Cds-CtCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4490, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 968, + label = "Cds-CdCs_Cds-CtCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 969, + label = "Cds-CdCs_Cds-CtCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (258, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 970, + label = "Cds-CdCs_Cds-CtCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 971, + label = "Cds-CdCs_Cds-CtCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 972, + label = "Cds-CdCs_Cds-CtCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (10700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 973, + label = "Cds-CdCs_Ca;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7160, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 974, + label = "Cds-CdCs_Ca;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (728, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 975, + label = "Cds-CdCs_Ca;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (584, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 976, + label = "Cds-CdCs_Ca;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (432, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 977, + label = "Cds-CdCs_Ca;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 978, + label = "Cds-CdCs_Ca;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 979, + label = "Cds-CdCs_Ca;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 980, + label = "Cds-CdCs_Ca;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 981, + label = "Cds-CdCs_Ca;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (907, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 982, + label = "Cds-CdCs_Ca;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3510, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 983, + label = "Cds-CdCs_Ca;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (862, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 984, + label = "Cds-CdCs_Ca;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (138, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 985, + label = "Cds-CdCs_Ca;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 986, + label = "Cds-CdCs_Ca;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (731, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 987, + label = "Cds-CdCs_Ca;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (186, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 988, + label = "Cds-CdCs_Ca;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 989, + label = "Cds-CdCs_Ca;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 990, + label = "Cds-CdCs_Ca;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (7740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 991, + label = "Cds-CdCd_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 992, + label = "Cds-CdCd_Cds-HH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 993, + label = "Cds-CdCd_Cds-HH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 994, + label = "Cds-CdCd_Cds-HH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (847, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 995, + label = "Cds-CdCd_Cds-HH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (14800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 996, + label = "Cds-CdCd_Cds-HH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2580, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 997, + label = "Cds-CdCd_Cds-HH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (334, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 998, + label = "Cds-CdCd_Cds-HH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 999, + label = "Cds-CdCd_Cds-HH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1780, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1000, + label = "Cds-CdCd_Cds-HH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1001, + label = "Cds-CdCd_Cds-HH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1690, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1002, + label = "Cds-CdCd_Cds-HH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1003, + label = "Cds-CdCd_Cds-HH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6350, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1004, + label = "Cds-CdCd_Cds-HH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1005, + label = "Cds-CdCd_Cds-HH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (365, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1006, + label = "Cds-CdCd_Cds-HH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (9610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1007, + label = "Cds-CdCd_Cds-HH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5090, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1008, + label = "Cds-CdCd_Cds-HH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (15200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1009, + label = "Cds-CdCd_Cds-CsH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1010, + label = "Cds-CdCd_Cds-CsH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1011, + label = "Cds-CdCd_Cds-CsH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1012, + label = "Cds-CdCd_Cds-CsH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (851, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1013, + label = "Cds-CdCd_Cds-CsH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (14900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1014, + label = "Cds-CdCd_Cds-CsH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2590, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1015, + label = "Cds-CdCd_Cds-CsH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (335, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1016, + label = "Cds-CdCd_Cds-CsH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5230, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1017, + label = "Cds-CdCd_Cds-CsH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1780, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1018, + label = "Cds-CdCd_Cds-CsH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1019, + label = "Cds-CdCd_Cds-CsH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1020, + label = "Cds-CdCd_Cds-CsH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (271, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1021, + label = "Cds-CdCd_Cds-CsH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1022, + label = "Cds-CdCd_Cds-CsH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1023, + label = "Cds-CdCd_Cds-CsH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (367, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1024, + label = "Cds-CdCd_Cds-CsH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (9650, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1025, + label = "Cds-CdCd_Cds-CsH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1026, + label = "Cds-CdCd_Cds-CsH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (15200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1027, + label = "Cds-CdCd_Cds-CsCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1028, + label = "Cds-CdCd_Cds-CsCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1029, + label = "Cds-CdCd_Cds-CsCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1450, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1030, + label = "Cds-CdCd_Cds-CsCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1031, + label = "Cds-CdCd_Cds-CsCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (18700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1032, + label = "Cds-CdCd_Cds-CsCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1033, + label = "Cds-CdCd_Cds-CsCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (422, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1034, + label = "Cds-CdCd_Cds-CsCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (6570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1035, + label = "Cds-CdCd_Cds-CsCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1036, + label = "Cds-CdCd_Cds-CsCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1037, + label = "Cds-CdCd_Cds-CsCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1038, + label = "Cds-CdCd_Cds-CsCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (342, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1039, + label = "Cds-CdCd_Cds-CsCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1040, + label = "Cds-CdCd_Cds-CsCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1041, + label = "Cds-CdCd_Cds-CsCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (462, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1042, + label = "Cds-CdCd_Cds-CsCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (12100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1043, + label = "Cds-CdCd_Cds-CsCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1044, + label = "Cds-CdCd_Cds-CsCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (19200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1045, + label = "Cds-CdCd_Cds-CdH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1046, + label = "Cds-CdCd_Cds-CdH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1047, + label = "Cds-CdCd_Cds-CdH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1048, + label = "Cds-CdCd_Cds-CdH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (955, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1049, + label = "Cds-CdCd_Cds-CdH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (16700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1050, + label = "Cds-CdCd_Cds-CdH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2910, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1051, + label = "Cds-CdCd_Cds-CdH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (376, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1052, + label = "Cds-CdCd_Cds-CdH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1053, + label = "Cds-CdCd_Cds-CdH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1054, + label = "Cds-CdCd_Cds-CdH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7750, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1055, + label = "Cds-CdCd_Cds-CdH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1910, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1056, + label = "Cds-CdCd_Cds-CdH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (305, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1057, + label = "Cds-CdCd_Cds-CdH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7160, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1058, + label = "Cds-CdCd_Cds-CdH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1059, + label = "Cds-CdCd_Cds-CdH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (412, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1060, + label = "Cds-CdCd_Cds-CdH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (10800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1061, + label = "Cds-CdCd_Cds-CdH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1062, + label = "Cds-CdCd_Cds-CdH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (17100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1063, + label = "Cds-CdCd_Cds-CdCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1064, + label = "Cds-CdCd_Cds-CdCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1820, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1065, + label = "Cds-CdCd_Cds-CdCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1066, + label = "Cds-CdCd_Cds-CdCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1080, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1067, + label = "Cds-CdCd_Cds-CdCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (19000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1068, + label = "Cds-CdCd_Cds-CdCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1069, + label = "Cds-CdCd_Cds-CdCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (427, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1070, + label = "Cds-CdCd_Cds-CdCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (6660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1071, + label = "Cds-CdCd_Cds-CdCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1072, + label = "Cds-CdCd_Cds-CdCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1073, + label = "Cds-CdCd_Cds-CdCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2160, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1074, + label = "Cds-CdCd_Cds-CdCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (346, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1075, + label = "Cds-CdCd_Cds-CdCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1076, + label = "Cds-CdCd_Cds-CdCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1830, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1077, + label = "Cds-CdCd_Cds-CdCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (467, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1078, + label = "Cds-CdCd_Cds-CdCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (12300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1079, + label = "Cds-CdCd_Cds-CdCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6520, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1080, + label = "Cds-CdCd_Cds-CdCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (19400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1081, + label = "Cds-CdCd_Cds-CdCd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (54800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1082, + label = "Cds-CdCd_Cds-CdCd;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1083, + label = "Cds-CdCd_Cds-CdCd;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1084, + label = "Cds-CdCd_Cds-CdCd;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1085, + label = "Cds-CdCd_Cds-CdCd;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (57800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1086, + label = "Cds-CdCd_Cds-CdCd;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (10100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1087, + label = "Cds-CdCd_Cds-CdCd;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1088, + label = "Cds-CdCd_Cds-CdCd;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (20300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1089, + label = "Cds-CdCd_Cds-CdCd;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (6930, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1090, + label = "Cds-CdCd_Cds-CdCd;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (26800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1091, + label = "Cds-CdCd_Cds-CdCd;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6590, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1092, + label = "Cds-CdCd_Cds-CdCd;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1050, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1093, + label = "Cds-CdCd_Cds-CdCd;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (24800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1094, + label = "Cds-CdCd_Cds-CdCd;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5580, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1095, + label = "Cds-CdCd_Cds-CdCd;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1420, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1096, + label = "Cds-CdCd_Cds-CdCd;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (37500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1097, + label = "Cds-CdCd_Cds-CdCd;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (19900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1098, + label = "Cds-CdCd_Cds-CdCd;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (59200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1099, + label = "Cds-CdCd_Cds-CbH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1100, + label = "Cds-CdCd_Cds-CbH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (525, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1101, + label = "Cds-CdCd_Cds-CbH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (421, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1102, + label = "Cds-CdCd_Cds-CbH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (312, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1103, + label = "Cds-CdCd_Cds-CbH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5450, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1104, + label = "Cds-CdCd_Cds-CbH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (950, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1105, + label = "Cds-CdCd_Cds-CbH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (123, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1106, + label = "Cds-CdCd_Cds-CbH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1107, + label = "Cds-CdCd_Cds-CbH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (654, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1108, + label = "Cds-CdCd_Cds-CbH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1109, + label = "Cds-CdCd_Cds-CbH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (622, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1110, + label = "Cds-CdCd_Cds-CbH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (99.5, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1111, + label = "Cds-CdCd_Cds-CbH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1112, + label = "Cds-CdCd_Cds-CbH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (527, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1113, + label = "Cds-CdCd_Cds-CbH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (134, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1114, + label = "Cds-CdCd_Cds-CbH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1115, + label = "Cds-CdCd_Cds-CbH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1116, + label = "Cds-CdCd_Cds-CbH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (5590, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1117, + label = "Cds-CdCd_Cds-CbCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1118, + label = "Cds-CdCd_Cds-CbCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1119, + label = "Cds-CdCd_Cds-CbCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (893, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1120, + label = "Cds-CdCd_Cds-CbCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (661, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1121, + label = "Cds-CdCd_Cds-CbCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (11600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1122, + label = "Cds-CdCd_Cds-CbCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1123, + label = "Cds-CdCd_Cds-CbCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (261, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1124, + label = "Cds-CdCd_Cds-CbCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1125, + label = "Cds-CdCd_Cds-CbCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1126, + label = "Cds-CdCd_Cds-CbCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1127, + label = "Cds-CdCd_Cds-CbCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1128, + label = "Cds-CdCd_Cds-CbCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (211, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1129, + label = "Cds-CdCd_Cds-CbCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4960, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1130, + label = "Cds-CdCd_Cds-CbCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1131, + label = "Cds-CdCd_Cds-CbCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (285, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1132, + label = "Cds-CdCd_Cds-CbCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1133, + label = "Cds-CdCd_Cds-CbCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3980, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1134, + label = "Cds-CdCd_Cds-CbCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (11800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1135, + label = "Cds-CdCd_Cds-CtH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1136, + label = "Cds-CdCd_Cds-CtH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2080, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1137, + label = "Cds-CdCd_Cds-CtH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1670, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1138, + label = "Cds-CdCd_Cds-CtH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1139, + label = "Cds-CdCd_Cds-CtH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (21700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1140, + label = "Cds-CdCd_Cds-CtH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1141, + label = "Cds-CdCd_Cds-CtH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (488, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1142, + label = "Cds-CdCd_Cds-CtH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (7610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1143, + label = "Cds-CdCd_Cds-CtH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1144, + label = "Cds-CdCd_Cds-CtH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1145, + label = "Cds-CdCd_Cds-CtH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1146, + label = "Cds-CdCd_Cds-CtH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (395, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1147, + label = "Cds-CdCd_Cds-CtH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9280, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1148, + label = "Cds-CdCd_Cds-CtH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2090, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1149, + label = "Cds-CdCd_Cds-CtH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (534, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1150, + label = "Cds-CdCd_Cds-CtH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (14000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1151, + label = "Cds-CdCd_Cds-CtH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1152, + label = "Cds-CdCd_Cds-CtH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (22200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1153, + label = "Cds-CdCd_Cds-CtCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (21000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1154, + label = "Cds-CdCd_Cds-CtCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1155, + label = "Cds-CdCd_Cds-CtCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1710, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1156, + label = "Cds-CdCd_Cds-CtCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1157, + label = "Cds-CdCd_Cds-CtCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (22200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1158, + label = "Cds-CdCd_Cds-CtCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3860, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1159, + label = "Cds-CdCd_Cds-CtCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (499, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1160, + label = "Cds-CdCd_Cds-CtCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (7790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1161, + label = "Cds-CdCd_Cds-CtCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1162, + label = "Cds-CdCd_Cds-CtCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1163, + label = "Cds-CdCd_Cds-CtCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1164, + label = "Cds-CdCd_Cds-CtCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (405, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1165, + label = "Cds-CdCd_Cds-CtCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1166, + label = "Cds-CdCd_Cds-CtCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1167, + label = "Cds-CdCd_Cds-CtCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (547, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1168, + label = "Cds-CdCd_Cds-CtCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (14400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1169, + label = "Cds-CdCd_Cds-CtCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7620, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1170, + label = "Cds-CdCd_Cds-CtCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (22700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1171, + label = "Cds-CdCd_Ca;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1172, + label = "Cds-CdCd_Ca;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1173, + label = "Cds-CdCd_Ca;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1174, + label = "Cds-CdCd_Ca;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (915, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1175, + label = "Cds-CdCd_Ca;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (16000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1176, + label = "Cds-CdCd_Ca;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1177, + label = "Cds-CdCd_Ca;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1178, + label = "Cds-CdCd_Ca;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5620, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1179, + label = "Cds-CdCd_Ca;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1180, + label = "Cds-CdCd_Ca;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7420, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1181, + label = "Cds-CdCd_Ca;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1820, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1182, + label = "Cds-CdCd_Ca;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (292, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1183, + label = "Cds-CdCd_Ca;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6860, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1184, + label = "Cds-CdCd_Ca;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1550, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1185, + label = "Cds-CdCd_Ca;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (394, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1186, + label = "Cds-CdCd_Ca;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (10400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1187, + label = "Cds-CdCd_Ca;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1188, + label = "Cds-CdCd_Ca;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (16400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1189, + label = "Cds-CbH_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3750, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1190, + label = "Cds-CbH_Cds-HH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1191, + label = "Cds-CbH_Cds-HH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (305, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1192, + label = "Cds-CbH_Cds-HH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (226, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1193, + label = "Cds-CbH_Cds-HH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3950, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1194, + label = "Cds-CbH_Cds-HH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (688, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1195, + label = "Cds-CbH_Cds-HH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (89, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1196, + label = "Cds-CbH_Cds-HH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1197, + label = "Cds-CbH_Cds-HH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (474, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1198, + label = "Cds-CbH_Cds-HH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1830, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1199, + label = "Cds-CbH_Cds-HH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (451, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1200, + label = "Cds-CbH_Cds-HH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (72.1, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1201, + label = "Cds-CbH_Cds-HH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1690, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1202, + label = "Cds-CbH_Cds-HH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (382, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1203, + label = "Cds-CbH_Cds-HH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (97.5, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1204, + label = "Cds-CbH_Cds-HH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1205, + label = "Cds-CbH_Cds-HH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1206, + label = "Cds-CbH_Cds-HH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (4050, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1207, + label = "Cds-CbH_Cds-CsH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1208, + label = "Cds-CbH_Cds-CsH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (382, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1209, + label = "Cds-CbH_Cds-CsH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (306, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1210, + label = "Cds-CbH_Cds-CsH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (227, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1211, + label = "Cds-CbH_Cds-CsH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3970, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1212, + label = "Cds-CbH_Cds-CsH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (691, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1213, + label = "Cds-CbH_Cds-CsH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (89.4, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1214, + label = "Cds-CbH_Cds-CsH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1215, + label = "Cds-CbH_Cds-CsH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (476, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1216, + label = "Cds-CbH_Cds-CsH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1840, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1217, + label = "Cds-CbH_Cds-CsH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (453, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1218, + label = "Cds-CbH_Cds-CsH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (72.4, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1219, + label = "Cds-CbH_Cds-CsH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1220, + label = "Cds-CbH_Cds-CsH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (384, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1221, + label = "Cds-CbH_Cds-CsH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (97.9, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1222, + label = "Cds-CbH_Cds-CsH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1223, + label = "Cds-CbH_Cds-CsH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1224, + label = "Cds-CbH_Cds-CsH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (4060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1225, + label = "Cds-CbH_Cds-CsCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4730, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1226, + label = "Cds-CbH_Cds-CsCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (481, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1227, + label = "Cds-CbH_Cds-CsCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (386, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1228, + label = "Cds-CbH_Cds-CsCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (286, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1229, + label = "Cds-CbH_Cds-CsCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1230, + label = "Cds-CbH_Cds-CsCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1231, + label = "Cds-CbH_Cds-CsCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (112, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1232, + label = "Cds-CbH_Cds-CsCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1750, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1233, + label = "Cds-CbH_Cds-CsCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (599, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1234, + label = "Cds-CbH_Cds-CsCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1235, + label = "Cds-CbH_Cds-CsCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1236, + label = "Cds-CbH_Cds-CsCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (91.1, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1237, + label = "Cds-CbH_Cds-CsCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1238, + label = "Cds-CbH_Cds-CsCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (483, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1239, + label = "Cds-CbH_Cds-CsCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (123, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1240, + label = "Cds-CbH_Cds-CsCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1241, + label = "Cds-CbH_Cds-CsCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1720, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1242, + label = "Cds-CbH_Cds-CsCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (5110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1243, + label = "Cds-CbH_Cds-CdH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1244, + label = "Cds-CbH_Cds-CdH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (429, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1245, + label = "Cds-CbH_Cds-CdH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (344, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1246, + label = "Cds-CbH_Cds-CdH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (255, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1247, + label = "Cds-CbH_Cds-CdH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1248, + label = "Cds-CbH_Cds-CdH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (776, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1249, + label = "Cds-CbH_Cds-CdH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1250, + label = "Cds-CbH_Cds-CdH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1251, + label = "Cds-CbH_Cds-CdH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (534, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1252, + label = "Cds-CbH_Cds-CdH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1253, + label = "Cds-CbH_Cds-CdH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (508, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1254, + label = "Cds-CbH_Cds-CdH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (81.3, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1255, + label = "Cds-CbH_Cds-CdH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1910, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1256, + label = "Cds-CbH_Cds-CdH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (431, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1257, + label = "Cds-CbH_Cds-CdH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1258, + label = "Cds-CbH_Cds-CdH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2890, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1259, + label = "Cds-CbH_Cds-CdH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1260, + label = "Cds-CbH_Cds-CdH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (4560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1261, + label = "Cds-CbH_Cds-CdCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1262, + label = "Cds-CbH_Cds-CdCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (487, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1263, + label = "Cds-CbH_Cds-CdCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (391, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1264, + label = "Cds-CbH_Cds-CdCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (289, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1265, + label = "Cds-CbH_Cds-CdCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1266, + label = "Cds-CbH_Cds-CdCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (881, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1267, + label = "Cds-CbH_Cds-CdCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (114, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1268, + label = "Cds-CbH_Cds-CdCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1780, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1269, + label = "Cds-CbH_Cds-CdCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (606, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1270, + label = "Cds-CbH_Cds-CdCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2350, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1271, + label = "Cds-CbH_Cds-CdCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (577, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1272, + label = "Cds-CbH_Cds-CdCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (92.3, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1273, + label = "Cds-CbH_Cds-CdCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1274, + label = "Cds-CbH_Cds-CdCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (489, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1275, + label = "Cds-CbH_Cds-CdCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (125, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1276, + label = "Cds-CbH_Cds-CdCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3280, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1277, + label = "Cds-CbH_Cds-CdCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1278, + label = "Cds-CbH_Cds-CdCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (5180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1279, + label = "Cds-CbH_Cds-CdCd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1280, + label = "Cds-CbH_Cds-CdCd;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1480, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1281, + label = "Cds-CbH_Cds-CdCd;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1190, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1282, + label = "Cds-CbH_Cds-CdCd;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (881, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1283, + label = "Cds-CbH_Cds-CdCd;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (15400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1284, + label = "Cds-CbH_Cds-CdCd;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1285, + label = "Cds-CbH_Cds-CdCd;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (347, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1286, + label = "Cds-CbH_Cds-CdCd;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5410, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1287, + label = "Cds-CbH_Cds-CdCd;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1850, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1288, + label = "Cds-CbH_Cds-CdCd;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7150, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1289, + label = "Cds-CbH_Cds-CdCd;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1290, + label = "Cds-CbH_Cds-CdCd;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (281, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1291, + label = "Cds-CbH_Cds-CdCd;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1292, + label = "Cds-CbH_Cds-CdCd;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1293, + label = "Cds-CbH_Cds-CdCd;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1294, + label = "Cds-CbH_Cds-CdCd;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (9990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1295, + label = "Cds-CbH_Cds-CdCd;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1296, + label = "Cds-CbH_Cds-CdCd;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1297, + label = "Cds-CbH_Cds-CbH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1298, + label = "Cds-CbH_Cds-CbH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1299, + label = "Cds-CbH_Cds-CbH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (112, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1300, + label = "Cds-CbH_Cds-CbH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (83.2, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1301, + label = "Cds-CbH_Cds-CbH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1450, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1302, + label = "Cds-CbH_Cds-CbH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (253, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1303, + label = "Cds-CbH_Cds-CbH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (32.8, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1304, + label = "Cds-CbH_Cds-CbH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (511, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1305, + label = "Cds-CbH_Cds-CbH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (174, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1306, + label = "Cds-CbH_Cds-CbH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (675, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1307, + label = "Cds-CbH_Cds-CbH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (166, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1308, + label = "Cds-CbH_Cds-CbH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (26.5, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1309, + label = "Cds-CbH_Cds-CbH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (624, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1310, + label = "Cds-CbH_Cds-CbH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (141, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1311, + label = "Cds-CbH_Cds-CbH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (35.9, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1312, + label = "Cds-CbH_Cds-CbH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (943, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1313, + label = "Cds-CbH_Cds-CbH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1314, + label = "Cds-CbH_Cds-CbH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1315, + label = "Cds-CbH_Cds-CbCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1316, + label = "Cds-CbH_Cds-CbCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (297, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1317, + label = "Cds-CbH_Cds-CbCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (238, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1318, + label = "Cds-CbH_Cds-CbCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (176, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1319, + label = "Cds-CbH_Cds-CbCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3090, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1320, + label = "Cds-CbH_Cds-CbCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (537, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1321, + label = "Cds-CbH_Cds-CbCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (69.5, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1322, + label = "Cds-CbH_Cds-CbCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1080, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1323, + label = "Cds-CbH_Cds-CbCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (370, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1324, + label = "Cds-CbH_Cds-CbCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1325, + label = "Cds-CbH_Cds-CbCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (352, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1326, + label = "Cds-CbH_Cds-CbCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (56.3, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1327, + label = "Cds-CbH_Cds-CbCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1328, + label = "Cds-CbH_Cds-CbCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (298, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1329, + label = "Cds-CbH_Cds-CbCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (76.1, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1330, + label = "Cds-CbH_Cds-CbCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1331, + label = "Cds-CbH_Cds-CbCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1332, + label = "Cds-CbH_Cds-CbCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (3160, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1333, + label = "Cds-CbH_Cds-CtH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1334, + label = "Cds-CbH_Cds-CtH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (556, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1335, + label = "Cds-CbH_Cds-CtH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (446, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1336, + label = "Cds-CbH_Cds-CtH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1337, + label = "Cds-CbH_Cds-CtH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5780, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1338, + label = "Cds-CbH_Cds-CtH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1339, + label = "Cds-CbH_Cds-CtH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1340, + label = "Cds-CbH_Cds-CtH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2030, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1341, + label = "Cds-CbH_Cds-CtH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (693, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1342, + label = "Cds-CbH_Cds-CtH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1343, + label = "Cds-CbH_Cds-CtH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (659, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1344, + label = "Cds-CbH_Cds-CtH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (105, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1345, + label = "Cds-CbH_Cds-CtH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2480, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1346, + label = "Cds-CbH_Cds-CtH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (558, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1347, + label = "Cds-CbH_Cds-CtH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (142, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1348, + label = "Cds-CbH_Cds-CtH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3750, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1349, + label = "Cds-CbH_Cds-CtH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1350, + label = "Cds-CbH_Cds-CtH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (5920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1351, + label = "Cds-CbH_Cds-CtCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1352, + label = "Cds-CbH_Cds-CtCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (569, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1353, + label = "Cds-CbH_Cds-CtCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (457, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1354, + label = "Cds-CbH_Cds-CtCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (338, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1355, + label = "Cds-CbH_Cds-CtCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5910, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1356, + label = "Cds-CbH_Cds-CtCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1030, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1357, + label = "Cds-CbH_Cds-CtCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (133, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1358, + label = "Cds-CbH_Cds-CtCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2080, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1359, + label = "Cds-CbH_Cds-CtCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (709, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1360, + label = "Cds-CbH_Cds-CtCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1361, + label = "Cds-CbH_Cds-CtCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (674, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1362, + label = "Cds-CbH_Cds-CtCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (108, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1363, + label = "Cds-CbH_Cds-CtCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1364, + label = "Cds-CbH_Cds-CtCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (572, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1365, + label = "Cds-CbH_Cds-CtCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (146, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1366, + label = "Cds-CbH_Cds-CtCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3830, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1367, + label = "Cds-CbH_Cds-CtCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2030, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1368, + label = "Cds-CbH_Cds-CtCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (6060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1369, + label = "Cds-CbH_Ca;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4040, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1370, + label = "Cds-CbH_Ca;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (411, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1371, + label = "Cds-CbH_Ca;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1372, + label = "Cds-CbH_Ca;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (244, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1373, + label = "Cds-CbH_Ca;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1374, + label = "Cds-CbH_Ca;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (743, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1375, + label = "Cds-CbH_Ca;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (96.1, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1376, + label = "Cds-CbH_Ca;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1377, + label = "Cds-CbH_Ca;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (512, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1378, + label = "Cds-CbH_Ca;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1980, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1379, + label = "Cds-CbH_Ca;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (487, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1380, + label = "Cds-CbH_Ca;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (77.9, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1381, + label = "Cds-CbH_Ca;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1830, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1382, + label = "Cds-CbH_Ca;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (413, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1383, + label = "Cds-CbH_Ca;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (105, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1384, + label = "Cds-CbH_Ca;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1385, + label = "Cds-CbH_Ca;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1386, + label = "Cds-CbH_Ca;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (4370, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1387, + label = "Cds-CbCs_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1388, + label = "Cds-CbCs_Cds-HH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (339, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1389, + label = "Cds-CbCs_Cds-HH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (272, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1390, + label = "Cds-CbCs_Cds-HH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (201, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1391, + label = "Cds-CbCs_Cds-HH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3520, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1392, + label = "Cds-CbCs_Cds-HH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (613, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1393, + label = "Cds-CbCs_Cds-HH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (79.3, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1394, + label = "Cds-CbCs_Cds-HH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (20.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1395, + label = "Cds-CbCs_Cds-HH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (422, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (20.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1396, + label = "Cds-CbCs_Cds-HH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1397, + label = "Cds-CbCs_Cds-HH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (402, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1398, + label = "Cds-CbCs_Cds-HH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (64.2, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1399, + label = "Cds-CbCs_Cds-HH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1510, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1400, + label = "Cds-CbCs_Cds-HH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1401, + label = "Cds-CbCs_Cds-HH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (86.8, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1402, + label = "Cds-CbCs_Cds-HH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2280, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1403, + label = "Cds-CbCs_Cds-HH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1404, + label = "Cds-CbCs_Cds-HH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (3610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1405, + label = "Cds-CbCs_Cds-CsH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3350, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1406, + label = "Cds-CbCs_Cds-CsH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1407, + label = "Cds-CbCs_Cds-CsH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (273, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1408, + label = "Cds-CbCs_Cds-CsH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (202, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1409, + label = "Cds-CbCs_Cds-CsH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1410, + label = "Cds-CbCs_Cds-CsH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (616, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1411, + label = "Cds-CbCs_Cds-CsH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (79.6, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1412, + label = "Cds-CbCs_Cds-CsH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (20.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1413, + label = "Cds-CbCs_Cds-CsH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (424, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (20.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1414, + label = "Cds-CbCs_Cds-CsH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1415, + label = "Cds-CbCs_Cds-CsH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (403, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1416, + label = "Cds-CbCs_Cds-CsH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (64.5, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1417, + label = "Cds-CbCs_Cds-CsH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1520, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1418, + label = "Cds-CbCs_Cds-CsH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (342, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1419, + label = "Cds-CbCs_Cds-CsH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (87.2, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1420, + label = "Cds-CbCs_Cds-CsH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1421, + label = "Cds-CbCs_Cds-CsH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1422, + label = "Cds-CbCs_Cds-CsH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (3620, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1423, + label = "Cds-CbCs_Cds-CsCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1424, + label = "Cds-CbCs_Cds-CsCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (428, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1425, + label = "Cds-CbCs_Cds-CsCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (343, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1426, + label = "Cds-CbCs_Cds-CsCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (254, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1427, + label = "Cds-CbCs_Cds-CsCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4450, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1428, + label = "Cds-CbCs_Cds-CsCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (775, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1429, + label = "Cds-CbCs_Cds-CsCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1430, + label = "Cds-CbCs_Cds-CsCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1431, + label = "Cds-CbCs_Cds-CsCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (533, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1432, + label = "Cds-CbCs_Cds-CsCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1433, + label = "Cds-CbCs_Cds-CsCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (507, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1434, + label = "Cds-CbCs_Cds-CsCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (81.2, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1435, + label = "Cds-CbCs_Cds-CsCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1910, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1436, + label = "Cds-CbCs_Cds-CsCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1437, + label = "Cds-CbCs_Cds-CsCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1438, + label = "Cds-CbCs_Cds-CsCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2880, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1439, + label = "Cds-CbCs_Cds-CsCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1530, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1440, + label = "Cds-CbCs_Cds-CsCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (4560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1441, + label = "Cds-CbCs_Cds-CdH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1442, + label = "Cds-CbCs_Cds-CdH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (382, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1443, + label = "Cds-CbCs_Cds-CdH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (307, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1444, + label = "Cds-CbCs_Cds-CdH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (227, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1445, + label = "Cds-CbCs_Cds-CdH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3970, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1446, + label = "Cds-CbCs_Cds-CdH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (691, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1447, + label = "Cds-CbCs_Cds-CdH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (89.4, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1448, + label = "Cds-CbCs_Cds-CdH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1449, + label = "Cds-CbCs_Cds-CdH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (476, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1450, + label = "Cds-CbCs_Cds-CdH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1840, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1451, + label = "Cds-CbCs_Cds-CdH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (453, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1452, + label = "Cds-CbCs_Cds-CdH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (72.4, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1453, + label = "Cds-CbCs_Cds-CdH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1454, + label = "Cds-CbCs_Cds-CdH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (384, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1455, + label = "Cds-CbCs_Cds-CdH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (97.9, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1456, + label = "Cds-CbCs_Cds-CdH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1457, + label = "Cds-CbCs_Cds-CdH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1458, + label = "Cds-CbCs_Cds-CdH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (4070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1459, + label = "Cds-CbCs_Cds-CdCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1460, + label = "Cds-CbCs_Cds-CdCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (434, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1461, + label = "Cds-CbCs_Cds-CdCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (348, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1462, + label = "Cds-CbCs_Cds-CdCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (258, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1463, + label = "Cds-CbCs_Cds-CdCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4510, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1464, + label = "Cds-CbCs_Cds-CdCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (785, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1465, + label = "Cds-CbCs_Cds-CdCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (101, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1466, + label = "Cds-CbCs_Cds-CdCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1580, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1467, + label = "Cds-CbCs_Cds-CdCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1468, + label = "Cds-CbCs_Cds-CdCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2090, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1469, + label = "Cds-CbCs_Cds-CdCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (514, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1470, + label = "Cds-CbCs_Cds-CdCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (82.2, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1471, + label = "Cds-CbCs_Cds-CdCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1930, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1472, + label = "Cds-CbCs_Cds-CdCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (435, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1473, + label = "Cds-CbCs_Cds-CdCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (111, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1474, + label = "Cds-CbCs_Cds-CdCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1475, + label = "Cds-CbCs_Cds-CdCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1550, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1476, + label = "Cds-CbCs_Cds-CdCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (4610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1477, + label = "Cds-CbCs_Cds-CdCd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1478, + label = "Cds-CbCs_Cds-CdCd;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1479, + label = "Cds-CbCs_Cds-CdCd;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1480, + label = "Cds-CbCs_Cds-CdCd;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (785, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1481, + label = "Cds-CbCs_Cds-CdCd;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (13700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1482, + label = "Cds-CbCs_Cds-CdCd;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1483, + label = "Cds-CbCs_Cds-CdCd;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (309, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1484, + label = "Cds-CbCs_Cds-CdCd;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4820, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1485, + label = "Cds-CbCs_Cds-CdCd;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1650, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1486, + label = "Cds-CbCs_Cds-CdCd;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6370, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1487, + label = "Cds-CbCs_Cds-CdCd;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1488, + label = "Cds-CbCs_Cds-CdCd;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (251, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1489, + label = "Cds-CbCs_Cds-CdCd;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5890, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1490, + label = "Cds-CbCs_Cds-CdCd;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1491, + label = "Cds-CbCs_Cds-CdCd;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (339, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1492, + label = "Cds-CbCs_Cds-CdCd;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (8900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1493, + label = "Cds-CbCs_Cds-CdCd;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4720, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1494, + label = "Cds-CbCs_Cds-CdCd;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (14100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1495, + label = "Cds-CbCs_Cds-CbH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1230, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1496, + label = "Cds-CbCs_Cds-CbH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (125, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1497, + label = "Cds-CbCs_Cds-CbH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1498, + label = "Cds-CbCs_Cds-CbH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (74.1, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1499, + label = "Cds-CbCs_Cds-CbH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1500, + label = "Cds-CbCs_Cds-CbH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (226, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1501, + label = "Cds-CbCs_Cds-CbH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (29.2, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1502, + label = "Cds-CbCs_Cds-CbH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (455, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1503, + label = "Cds-CbCs_Cds-CbH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (155, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1504, + label = "Cds-CbCs_Cds-CbH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (601, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1505, + label = "Cds-CbCs_Cds-CbH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (148, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1506, + label = "Cds-CbCs_Cds-CbH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (23.6, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1507, + label = "Cds-CbCs_Cds-CbH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (555, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1508, + label = "Cds-CbCs_Cds-CbH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (125, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1509, + label = "Cds-CbCs_Cds-CbH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1510, + label = "Cds-CbCs_Cds-CbH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (840, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1511, + label = "Cds-CbCs_Cds-CbH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (445, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1512, + label = "Cds-CbCs_Cds-CbH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (1330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1513, + label = "Cds-CbCs_Cds-CbCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1514, + label = "Cds-CbCs_Cds-CbCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (265, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1515, + label = "Cds-CbCs_Cds-CbCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (212, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1516, + label = "Cds-CbCs_Cds-CbCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (157, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1517, + label = "Cds-CbCs_Cds-CbCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2750, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1518, + label = "Cds-CbCs_Cds-CbCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (479, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1519, + label = "Cds-CbCs_Cds-CbCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (61.9, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1520, + label = "Cds-CbCs_Cds-CbCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (965, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1521, + label = "Cds-CbCs_Cds-CbCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (329, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1522, + label = "Cds-CbCs_Cds-CbCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1523, + label = "Cds-CbCs_Cds-CbCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (313, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1524, + label = "Cds-CbCs_Cds-CbCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (50.1, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1525, + label = "Cds-CbCs_Cds-CbCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1526, + label = "Cds-CbCs_Cds-CbCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (266, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1527, + label = "Cds-CbCs_Cds-CbCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (67.8, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1528, + label = "Cds-CbCs_Cds-CbCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1780, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1529, + label = "Cds-CbCs_Cds-CbCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (945, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1530, + label = "Cds-CbCs_Cds-CbCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (2810, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1531, + label = "Cds-CbCs_Cds-CtH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4880, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1532, + label = "Cds-CbCs_Cds-CtH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (495, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1533, + label = "Cds-CbCs_Cds-CtH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (397, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1534, + label = "Cds-CbCs_Cds-CtH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (294, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1535, + label = "Cds-CbCs_Cds-CtH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5150, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1536, + label = "Cds-CbCs_Cds-CtH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (896, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1537, + label = "Cds-CbCs_Cds-CtH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (116, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1538, + label = "Cds-CbCs_Cds-CtH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1539, + label = "Cds-CbCs_Cds-CtH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (617, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1540, + label = "Cds-CbCs_Cds-CtH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1541, + label = "Cds-CbCs_Cds-CtH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (587, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1542, + label = "Cds-CbCs_Cds-CtH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (93.9, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1543, + label = "Cds-CbCs_Cds-CtH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1544, + label = "Cds-CbCs_Cds-CtH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (497, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1545, + label = "Cds-CbCs_Cds-CtH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (127, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1546, + label = "Cds-CbCs_Cds-CtH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1547, + label = "Cds-CbCs_Cds-CtH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1548, + label = "Cds-CbCs_Cds-CtH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (5270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1549, + label = "Cds-CbCs_Cds-CtCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1550, + label = "Cds-CbCs_Cds-CtCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (507, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1551, + label = "Cds-CbCs_Cds-CtCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (407, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1552, + label = "Cds-CbCs_Cds-CtCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (301, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1553, + label = "Cds-CbCs_Cds-CtCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5270, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1554, + label = "Cds-CbCs_Cds-CtCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (918, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1555, + label = "Cds-CbCs_Cds-CtCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (119, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1556, + label = "Cds-CbCs_Cds-CtCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1850, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1557, + label = "Cds-CbCs_Cds-CtCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (632, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1558, + label = "Cds-CbCs_Cds-CtCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1559, + label = "Cds-CbCs_Cds-CtCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (601, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1560, + label = "Cds-CbCs_Cds-CtCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (96.1, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1561, + label = "Cds-CbCs_Cds-CtCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1562, + label = "Cds-CbCs_Cds-CtCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (509, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1563, + label = "Cds-CbCs_Cds-CtCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1564, + label = "Cds-CbCs_Cds-CtCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3420, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1565, + label = "Cds-CbCs_Cds-CtCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1566, + label = "Cds-CbCs_Cds-CtCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (5400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1567, + label = "Cds-CbCs_Ca;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1568, + label = "Cds-CbCs_Ca;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (366, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1569, + label = "Cds-CbCs_Ca;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (294, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1570, + label = "Cds-CbCs_Ca;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (217, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1571, + label = "Cds-CbCs_Ca;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1572, + label = "Cds-CbCs_Ca;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (662, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1573, + label = "Cds-CbCs_Ca;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (85.6, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1574, + label = "Cds-CbCs_Ca;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (21.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1575, + label = "Cds-CbCs_Ca;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (456, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (20.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1576, + label = "Cds-CbCs_Ca;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1577, + label = "Cds-CbCs_Ca;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (434, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1578, + label = "Cds-CbCs_Ca;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (69.4, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1579, + label = "Cds-CbCs_Ca;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1580, + label = "Cds-CbCs_Ca;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (367, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1581, + label = "Cds-CbCs_Ca;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (93.7, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1582, + label = "Cds-CbCs_Ca;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1583, + label = "Cds-CbCs_Ca;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1310, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1584, + label = "Cds-CbCs_Ca;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (3890, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1585, + label = "Cds-CtH_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1586, + label = "Cds-CtH_Cds-HH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1480, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1587, + label = "Cds-CtH_Cds-HH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1190, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1588, + label = "Cds-CtH_Cds-HH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (880, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1589, + label = "Cds-CtH_Cds-HH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (15400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1590, + label = "Cds-CtH_Cds-HH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1591, + label = "Cds-CtH_Cds-HH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (347, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1592, + label = "Cds-CtH_Cds-HH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5410, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1593, + label = "Cds-CtH_Cds-HH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1850, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1594, + label = "Cds-CtH_Cds-HH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1595, + label = "Cds-CtH_Cds-HH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1596, + label = "Cds-CtH_Cds-HH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (281, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1597, + label = "Cds-CtH_Cds-HH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1598, + label = "Cds-CtH_Cds-HH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1599, + label = "Cds-CtH_Cds-HH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1600, + label = "Cds-CtH_Cds-HH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (9980, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1601, + label = "Cds-CtH_Cds-HH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1602, + label = "Cds-CtH_Cds-HH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1603, + label = "Cds-CtH_Cds-CsH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1604, + label = "Cds-CtH_Cds-CsH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1605, + label = "Cds-CtH_Cds-CsH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1190, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1606, + label = "Cds-CtH_Cds-CsH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (884, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1607, + label = "Cds-CtH_Cds-CsH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (15500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1608, + label = "Cds-CtH_Cds-CsH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2690, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1609, + label = "Cds-CtH_Cds-CsH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (348, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1610, + label = "Cds-CtH_Cds-CsH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1611, + label = "Cds-CtH_Cds-CsH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1850, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1612, + label = "Cds-CtH_Cds-CsH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1613, + label = "Cds-CtH_Cds-CsH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1614, + label = "Cds-CtH_Cds-CsH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (282, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1615, + label = "Cds-CtH_Cds-CsH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1616, + label = "Cds-CtH_Cds-CsH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1617, + label = "Cds-CtH_Cds-CsH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (381, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1618, + label = "Cds-CtH_Cds-CsH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (10000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1619, + label = "Cds-CtH_Cds-CsH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5310, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1620, + label = "Cds-CtH_Cds-CsH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1621, + label = "Cds-CtH_Cds-CsCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1622, + label = "Cds-CtH_Cds-CsCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1623, + label = "Cds-CtH_Cds-CsCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1624, + label = "Cds-CtH_Cds-CsCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1625, + label = "Cds-CtH_Cds-CsCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (19400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1626, + label = "Cds-CtH_Cds-CsCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1627, + label = "Cds-CtH_Cds-CsCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (438, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1628, + label = "Cds-CtH_Cds-CsCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (6830, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1629, + label = "Cds-CtH_Cds-CsCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1630, + label = "Cds-CtH_Cds-CsCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1631, + label = "Cds-CtH_Cds-CsCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1632, + label = "Cds-CtH_Cds-CsCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (355, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1633, + label = "Cds-CtH_Cds-CsCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1634, + label = "Cds-CtH_Cds-CsCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1880, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1635, + label = "Cds-CtH_Cds-CsCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (480, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1636, + label = "Cds-CtH_Cds-CsCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (12600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1637, + label = "Cds-CtH_Cds-CsCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6690, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1638, + label = "Cds-CtH_Cds-CsCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (19900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1639, + label = "Cds-CtH_Cds-CdH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1640, + label = "Cds-CtH_Cds-CdH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1670, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1641, + label = "Cds-CtH_Cds-CdH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1642, + label = "Cds-CtH_Cds-CdH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (993, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1643, + label = "Cds-CtH_Cds-CdH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (17400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1644, + label = "Cds-CtH_Cds-CdH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1645, + label = "Cds-CtH_Cds-CdH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (391, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1646, + label = "Cds-CtH_Cds-CdH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (6100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1647, + label = "Cds-CtH_Cds-CdH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2080, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1648, + label = "Cds-CtH_Cds-CdH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8050, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1649, + label = "Cds-CtH_Cds-CdH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1980, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1650, + label = "Cds-CtH_Cds-CdH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (317, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1651, + label = "Cds-CtH_Cds-CdH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1652, + label = "Cds-CtH_Cds-CdH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1653, + label = "Cds-CtH_Cds-CdH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (428, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1654, + label = "Cds-CtH_Cds-CdH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (11300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1655, + label = "Cds-CtH_Cds-CdH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5970, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1656, + label = "Cds-CtH_Cds-CdH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (17800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1657, + label = "Cds-CtH_Cds-CdCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1658, + label = "Cds-CtH_Cds-CdCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1659, + label = "Cds-CtH_Cds-CdCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1520, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1660, + label = "Cds-CtH_Cds-CdCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1661, + label = "Cds-CtH_Cds-CdCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (19700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1662, + label = "Cds-CtH_Cds-CdCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1663, + label = "Cds-CtH_Cds-CdCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (444, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1664, + label = "Cds-CtH_Cds-CdCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (6920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1665, + label = "Cds-CtH_Cds-CdCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1666, + label = "Cds-CtH_Cds-CdCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1667, + label = "Cds-CtH_Cds-CdCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2250, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1668, + label = "Cds-CtH_Cds-CdCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (359, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1669, + label = "Cds-CtH_Cds-CdCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1670, + label = "Cds-CtH_Cds-CdCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1671, + label = "Cds-CtH_Cds-CdCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (486, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1672, + label = "Cds-CtH_Cds-CdCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (12800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1673, + label = "Cds-CtH_Cds-CdCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1674, + label = "Cds-CtH_Cds-CdCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (20200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-3.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1675, + label = "Cds-CtH_Cds-CdCd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (56900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1676, + label = "Cds-CtH_Cds-CdCd;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5780, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1677, + label = "Cds-CtH_Cds-CdCd;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1678, + label = "Cds-CtH_Cds-CdCd;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1679, + label = "Cds-CtH_Cds-CdCd;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (60000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1680, + label = "Cds-CtH_Cds-CdCd;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (10500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1681, + label = "Cds-CtH_Cds-CdCd;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1350, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1682, + label = "Cds-CtH_Cds-CdCd;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (21100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1683, + label = "Cds-CtH_Cds-CdCd;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (7200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1684, + label = "Cds-CtH_Cds-CdCd;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (27800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1685, + label = "Cds-CtH_Cds-CdCd;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6850, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1686, + label = "Cds-CtH_Cds-CdCd;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1687, + label = "Cds-CtH_Cds-CdCd;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1688, + label = "Cds-CtH_Cds-CdCd;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1689, + label = "Cds-CtH_Cds-CdCd;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1480, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1690, + label = "Cds-CtH_Cds-CdCd;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (38900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1691, + label = "Cds-CtH_Cds-CdCd;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (20600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1692, + label = "Cds-CtH_Cds-CdCd;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (61500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-4.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1693, + label = "Cds-CtH_Cds-CbH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5370, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1694, + label = "Cds-CtH_Cds-CbH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (545, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1695, + label = "Cds-CtH_Cds-CbH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (437, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1696, + label = "Cds-CtH_Cds-CbH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (324, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1697, + label = "Cds-CtH_Cds-CbH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5670, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1698, + label = "Cds-CtH_Cds-CbH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (987, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1699, + label = "Cds-CtH_Cds-CbH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (128, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1700, + label = "Cds-CtH_Cds-CbH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1701, + label = "Cds-CtH_Cds-CbH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (679, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1702, + label = "Cds-CtH_Cds-CbH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1703, + label = "Cds-CtH_Cds-CbH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (646, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1704, + label = "Cds-CtH_Cds-CbH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (103, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1705, + label = "Cds-CtH_Cds-CbH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1706, + label = "Cds-CtH_Cds-CbH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (548, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1707, + label = "Cds-CtH_Cds-CbH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1708, + label = "Cds-CtH_Cds-CbH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3670, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1709, + label = "Cds-CtH_Cds-CbH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1950, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1710, + label = "Cds-CtH_Cds-CbH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (5800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1711, + label = "Cds-CtH_Cds-CbCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1712, + label = "Cds-CtH_Cds-CbCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1160, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1713, + label = "Cds-CtH_Cds-CbCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (928, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1714, + label = "Cds-CtH_Cds-CbCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (687, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1715, + label = "Cds-CtH_Cds-CbCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (12000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1716, + label = "Cds-CtH_Cds-CbCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2090, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1717, + label = "Cds-CtH_Cds-CbCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (271, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1718, + label = "Cds-CtH_Cds-CbCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1719, + label = "Cds-CtH_Cds-CbCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1720, + label = "Cds-CtH_Cds-CbCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1721, + label = "Cds-CtH_Cds-CbCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1370, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1722, + label = "Cds-CtH_Cds-CbCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (219, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1723, + label = "Cds-CtH_Cds-CbCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5150, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1724, + label = "Cds-CtH_Cds-CbCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1160, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1725, + label = "Cds-CtH_Cds-CbCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (296, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1726, + label = "Cds-CtH_Cds-CbCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1727, + label = "Cds-CtH_Cds-CbCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1728, + label = "Cds-CtH_Cds-CbCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (12300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1729, + label = "Cds-CtH_Cds-CtH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (21300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1730, + label = "Cds-CtH_Cds-CtH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1731, + label = "Cds-CtH_Cds-CtH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1732, + label = "Cds-CtH_Cds-CtH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1733, + label = "Cds-CtH_Cds-CtH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (22500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1734, + label = "Cds-CtH_Cds-CtH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1735, + label = "Cds-CtH_Cds-CtH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (507, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1736, + label = "Cds-CtH_Cds-CtH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (7900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1737, + label = "Cds-CtH_Cds-CtH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1738, + label = "Cds-CtH_Cds-CtH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1739, + label = "Cds-CtH_Cds-CtH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1740, + label = "Cds-CtH_Cds-CtH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (411, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1741, + label = "Cds-CtH_Cds-CtH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1742, + label = "Cds-CtH_Cds-CtH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1743, + label = "Cds-CtH_Cds-CtH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (555, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1744, + label = "Cds-CtH_Cds-CtH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (14600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1745, + label = "Cds-CtH_Cds-CtH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7730, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1746, + label = "Cds-CtH_Cds-CtH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (23000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1747, + label = "Cds-CtH_Cds-CtCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (21800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1748, + label = "Cds-CtH_Cds-CtCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1749, + label = "Cds-CtH_Cds-CtCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1780, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1750, + label = "Cds-CtH_Cds-CtCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1751, + label = "Cds-CtH_Cds-CtCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (23000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1752, + label = "Cds-CtH_Cds-CtCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1753, + label = "Cds-CtH_Cds-CtCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (519, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1754, + label = "Cds-CtH_Cds-CtCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (8090, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1755, + label = "Cds-CtH_Cds-CtCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1756, + label = "Cds-CtH_Cds-CtCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1757, + label = "Cds-CtH_Cds-CtCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1758, + label = "Cds-CtH_Cds-CtCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (420, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1759, + label = "Cds-CtH_Cds-CtCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1760, + label = "Cds-CtH_Cds-CtCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2230, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1761, + label = "Cds-CtH_Cds-CtCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (568, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1762, + label = "Cds-CtH_Cds-CtCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (14900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1763, + label = "Cds-CtH_Cds-CtCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1764, + label = "Cds-CtH_Cds-CtCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (23600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-3.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1765, + label = "Cds-CtH_Ca;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1766, + label = "Cds-CtH_Ca;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1767, + label = "Cds-CtH_Ca;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1280, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1768, + label = "Cds-CtH_Ca;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (951, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1769, + label = "Cds-CtH_Ca;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (16600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1770, + label = "Cds-CtH_Ca;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1771, + label = "Cds-CtH_Ca;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (374, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1772, + label = "Cds-CtH_Ca;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5840, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1773, + label = "Cds-CtH_Ca;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1774, + label = "Cds-CtH_Ca;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7710, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1775, + label = "Cds-CtH_Ca;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1776, + label = "Cds-CtH_Ca;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (303, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1777, + label = "Cds-CtH_Ca;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1778, + label = "Cds-CtH_Ca;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1779, + label = "Cds-CtH_Ca;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (410, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1780, + label = "Cds-CtH_Ca;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (10800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1781, + label = "Cds-CtH_Ca;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5710, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1782, + label = "Cds-CtH_Ca;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (17000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1783, + label = "Cds-CtCs_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1784, + label = "Cds-CtCs_Cds-HH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (712, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1785, + label = "Cds-CtCs_Cds-HH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (571, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1786, + label = "Cds-CtCs_Cds-HH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (423, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1787, + label = "Cds-CtCs_Cds-HH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1788, + label = "Cds-CtCs_Cds-HH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1789, + label = "Cds-CtCs_Cds-HH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (167, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1790, + label = "Cds-CtCs_Cds-HH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1791, + label = "Cds-CtCs_Cds-HH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (887, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1792, + label = "Cds-CtCs_Cds-HH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1793, + label = "Cds-CtCs_Cds-HH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (843, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1794, + label = "Cds-CtCs_Cds-HH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (135, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1795, + label = "Cds-CtCs_Cds-HH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1796, + label = "Cds-CtCs_Cds-HH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (715, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1797, + label = "Cds-CtCs_Cds-HH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (182, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1798, + label = "Cds-CtCs_Cds-HH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1799, + label = "Cds-CtCs_Cds-HH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1800, + label = "Cds-CtCs_Cds-HH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (7570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1801, + label = "Cds-CtCs_Cds-CsH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7040, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1802, + label = "Cds-CtCs_Cds-CsH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (715, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1803, + label = "Cds-CtCs_Cds-CsH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (573, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1804, + label = "Cds-CtCs_Cds-CsH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (425, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1805, + label = "Cds-CtCs_Cds-CsH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1806, + label = "Cds-CtCs_Cds-CsH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1807, + label = "Cds-CtCs_Cds-CsH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (167, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1808, + label = "Cds-CtCs_Cds-CsH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1809, + label = "Cds-CtCs_Cds-CsH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (890, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1810, + label = "Cds-CtCs_Cds-CsH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1811, + label = "Cds-CtCs_Cds-CsH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (847, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1812, + label = "Cds-CtCs_Cds-CsH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (135, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1813, + label = "Cds-CtCs_Cds-CsH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1814, + label = "Cds-CtCs_Cds-CsH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (718, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1815, + label = "Cds-CtCs_Cds-CsH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (183, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1816, + label = "Cds-CtCs_Cds-CsH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4810, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1817, + label = "Cds-CtCs_Cds-CsH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2550, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1818, + label = "Cds-CtCs_Cds-CsH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (7600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1819, + label = "Cds-CtCs_Cds-CsCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8850, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1820, + label = "Cds-CtCs_Cds-CsCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (899, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1821, + label = "Cds-CtCs_Cds-CsCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (721, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1822, + label = "Cds-CtCs_Cds-CsCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (534, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1823, + label = "Cds-CtCs_Cds-CsCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (9340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1824, + label = "Cds-CtCs_Cds-CsCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1825, + label = "Cds-CtCs_Cds-CsCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1826, + label = "Cds-CtCs_Cds-CsCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3280, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1827, + label = "Cds-CtCs_Cds-CsCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1120, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1828, + label = "Cds-CtCs_Cds-CsCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1829, + label = "Cds-CtCs_Cds-CsCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1830, + label = "Cds-CtCs_Cds-CsCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1831, + label = "Cds-CtCs_Cds-CsCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1832, + label = "Cds-CtCs_Cds-CsCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (903, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1833, + label = "Cds-CtCs_Cds-CsCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (230, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1834, + label = "Cds-CtCs_Cds-CsCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1835, + label = "Cds-CtCs_Cds-CsCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1836, + label = "Cds-CtCs_Cds-CsCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (9570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1837, + label = "Cds-CtCs_Cds-CdH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1838, + label = "Cds-CtCs_Cds-CdH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (803, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1839, + label = "Cds-CtCs_Cds-CdH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (644, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1840, + label = "Cds-CtCs_Cds-CdH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (477, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1841, + label = "Cds-CtCs_Cds-CdH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1842, + label = "Cds-CtCs_Cds-CdH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1450, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1843, + label = "Cds-CtCs_Cds-CdH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (188, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1844, + label = "Cds-CtCs_Cds-CdH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2930, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1845, + label = "Cds-CtCs_Cds-CdH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1846, + label = "Cds-CtCs_Cds-CdH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1847, + label = "Cds-CtCs_Cds-CdH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (951, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1848, + label = "Cds-CtCs_Cds-CdH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (152, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1849, + label = "Cds-CtCs_Cds-CdH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1850, + label = "Cds-CtCs_Cds-CdH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (806, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1851, + label = "Cds-CtCs_Cds-CdH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (206, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1852, + label = "Cds-CtCs_Cds-CdH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5410, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1853, + label = "Cds-CtCs_Cds-CdH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1854, + label = "Cds-CtCs_Cds-CdH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (8540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1855, + label = "Cds-CtCs_Cds-CdCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8970, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1856, + label = "Cds-CtCs_Cds-CdCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (911, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1857, + label = "Cds-CtCs_Cds-CdCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (731, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1858, + label = "Cds-CtCs_Cds-CdCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (541, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1859, + label = "Cds-CtCs_Cds-CdCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (9460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1860, + label = "Cds-CtCs_Cds-CdCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1650, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1861, + label = "Cds-CtCs_Cds-CdCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (213, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1862, + label = "Cds-CtCs_Cds-CdCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3320, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1863, + label = "Cds-CtCs_Cds-CdCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1864, + label = "Cds-CtCs_Cds-CdCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1865, + label = "Cds-CtCs_Cds-CdCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1080, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1866, + label = "Cds-CtCs_Cds-CdCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (173, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1867, + label = "Cds-CtCs_Cds-CdCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1868, + label = "Cds-CtCs_Cds-CdCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (915, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1869, + label = "Cds-CtCs_Cds-CdCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (233, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1870, + label = "Cds-CtCs_Cds-CdCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (6130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1871, + label = "Cds-CtCs_Cds-CdCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3250, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1872, + label = "Cds-CtCs_Cds-CdCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (9690, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1873, + label = "Cds-CtCs_Cds-CdCd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (27300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1874, + label = "Cds-CtCs_Cds-CdCd;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2780, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1875, + label = "Cds-CtCs_Cds-CdCd;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2230, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1876, + label = "Cds-CtCs_Cds-CdCd;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1650, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1877, + label = "Cds-CtCs_Cds-CdCd;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (28800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1878, + label = "Cds-CtCs_Cds-CdCd;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5020, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1879, + label = "Cds-CtCs_Cds-CdCd;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (650, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1880, + label = "Cds-CtCs_Cds-CdCd;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (10100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1881, + label = "Cds-CtCs_Cds-CdCd;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1882, + label = "Cds-CtCs_Cds-CdCd;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1883, + label = "Cds-CtCs_Cds-CdCd;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1884, + label = "Cds-CtCs_Cds-CdCd;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (526, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1885, + label = "Cds-CtCs_Cds-CdCd;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1886, + label = "Cds-CtCs_Cds-CdCd;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1887, + label = "Cds-CtCs_Cds-CdCd;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (711, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1888, + label = "Cds-CtCs_Cds-CdCd;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (18700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1889, + label = "Cds-CtCs_Cds-CdCd;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (9910, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1890, + label = "Cds-CtCs_Cds-CdCd;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (29500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1891, + label = "Cds-CtCs_Cds-CbH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2580, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1892, + label = "Cds-CtCs_Cds-CbH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (262, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1893, + label = "Cds-CtCs_Cds-CbH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1894, + label = "Cds-CtCs_Cds-CbH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (156, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1895, + label = "Cds-CtCs_Cds-CbH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2720, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1896, + label = "Cds-CtCs_Cds-CbH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (474, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1897, + label = "Cds-CtCs_Cds-CbH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (61.3, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1898, + label = "Cds-CtCs_Cds-CbH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (956, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1899, + label = "Cds-CtCs_Cds-CbH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (326, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1900, + label = "Cds-CtCs_Cds-CbH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1901, + label = "Cds-CtCs_Cds-CbH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (310, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1902, + label = "Cds-CtCs_Cds-CbH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (49.7, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1903, + label = "Cds-CtCs_Cds-CbH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1904, + label = "Cds-CtCs_Cds-CbH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (263, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1905, + label = "Cds-CtCs_Cds-CbH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (67.1, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1906, + label = "Cds-CtCs_Cds-CbH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1760, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1907, + label = "Cds-CtCs_Cds-CbH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (936, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1908, + label = "Cds-CtCs_Cds-CbH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (2790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1909, + label = "Cds-CtCs_Cds-CbCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1910, + label = "Cds-CtCs_Cds-CbCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (556, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1911, + label = "Cds-CtCs_Cds-CbCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (446, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1912, + label = "Cds-CtCs_Cds-CbCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1913, + label = "Cds-CtCs_Cds-CbCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (5770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1914, + label = "Cds-CtCs_Cds-CbCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1915, + label = "Cds-CtCs_Cds-CbCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1916, + label = "Cds-CtCs_Cds-CbCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2030, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1917, + label = "Cds-CtCs_Cds-CbCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (692, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1918, + label = "Cds-CtCs_Cds-CbCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1919, + label = "Cds-CtCs_Cds-CbCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (658, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1920, + label = "Cds-CtCs_Cds-CbCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (105, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1921, + label = "Cds-CtCs_Cds-CbCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1922, + label = "Cds-CtCs_Cds-CbCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (558, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1923, + label = "Cds-CtCs_Cds-CbCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (142, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1924, + label = "Cds-CtCs_Cds-CbCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1925, + label = "Cds-CtCs_Cds-CbCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (1980, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1926, + label = "Cds-CtCs_Cds-CbCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (5910, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1927, + label = "Cds-CtCs_Cds-CtH;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1928, + label = "Cds-CtCs_Cds-CtH;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1040, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1929, + label = "Cds-CtCs_Cds-CtH;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (834, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1930, + label = "Cds-CtCs_Cds-CtH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (618, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1931, + label = "Cds-CtCs_Cds-CtH;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (10800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1932, + label = "Cds-CtCs_Cds-CtH;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1880, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1933, + label = "Cds-CtCs_Cds-CtH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (243, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1934, + label = "Cds-CtCs_Cds-CtH;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1935, + label = "Cds-CtCs_Cds-CtH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1936, + label = "Cds-CtCs_Cds-CtH;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1937, + label = "Cds-CtCs_Cds-CtH;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1230, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1938, + label = "Cds-CtCs_Cds-CtH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (197, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1939, + label = "Cds-CtCs_Cds-CtH;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4630, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1940, + label = "Cds-CtCs_Cds-CtH;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1040, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1941, + label = "Cds-CtCs_Cds-CtH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (266, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1942, + label = "Cds-CtCs_Cds-CtH;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1943, + label = "Cds-CtCs_Cds-CtH;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3720, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1944, + label = "Cds-CtCs_Cds-CtH;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (11100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1945, + label = "Cds-CtCs_Cds-CtCs;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1946, + label = "Cds-CtCs_Cds-CtCs;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1947, + label = "Cds-CtCs_Cds-CtCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (854, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1948, + label = "Cds-CtCs_Cds-CtCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (633, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1949, + label = "Cds-CtCs_Cds-CtCs;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (11100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1950, + label = "Cds-CtCs_Cds-CtCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1930, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1951, + label = "Cds-CtCs_Cds-CtCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (249, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1952, + label = "Cds-CtCs_Cds-CtCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (3890, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1953, + label = "Cds-CtCs_Cds-CtCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1954, + label = "Cds-CtCs_Cds-CtCs;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5130, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1955, + label = "Cds-CtCs_Cds-CtCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1956, + label = "Cds-CtCs_Cds-CtCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (202, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1957, + label = "Cds-CtCs_Cds-CtCs;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1958, + label = "Cds-CtCs_Cds-CtCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1959, + label = "Cds-CtCs_Cds-CtCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (273, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1960, + label = "Cds-CtCs_Cds-CtCs;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1961, + label = "Cds-CtCs_Cds-CtCs;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (3800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1962, + label = "Cds-CtCs_Cds-CtCs;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (11300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1963, + label = "Cds-CtCs_Ca;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7570, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1964, + label = "Cds-CtCs_Ca;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (769, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1965, + label = "Cds-CtCs_Ca;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (616, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1966, + label = "Cds-CtCs_Ca;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (457, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1967, + label = "Cds-CtCs_Ca;CsJ-CdHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7980, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1968, + label = "Cds-CtCs_Ca;CsJ-CdCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1969, + label = "Cds-CtCs_Ca;CsJ-CdCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1970, + label = "Cds-CtCs_Ca;CsJ-CdCdH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1971, + label = "Cds-CtCs_Ca;CsJ-CdCdCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (957, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1972, + label = "Cds-CtCs_Ca;CsJ-CbHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1973, + label = "Cds-CtCs_Ca;CsJ-CbCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (911, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1974, + label = "Cds-CtCs_Ca;CsJ-CbCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (146, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1975, + label = "Cds-CtCs_Ca;CsJ-CtHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3420, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1976, + label = "Cds-CtCs_Ca;CsJ-CtCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (772, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1977, + label = "Cds-CtCs_Ca;CsJ-CtCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (197, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1978, + label = "Cds-CtCs_Ca;CdsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (5180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1979, + label = "Cds-CtCs_Ca;CdsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (2740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1980, + label = "Cds-CtCs_Ca;CbJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (8180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1981, + label = "Ca_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (39000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1982, + label = "Ca_Cds-HH;CsJ-CsHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3960, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1983, + label = "Ca_Cds-HH;CsJ-CsCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1984, + label = "Ca_Cds-HH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2350, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1985, + label = "Ca_Cds-HH;CsJ-CdHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (41200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1986, + label = "Ca_Cds-HH;CsJ-CdCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (7170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1987, + label = "Ca_Cds-HH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (927, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1988, + label = "Ca_Cds-HH;CsJ-CdCdH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (14500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1989, + label = "Ca_Cds-HH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4940, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1990, + label = "Ca_Cds-HH;CsJ-CbHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (19100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1991, + label = "Ca_Cds-HH;CsJ-CbCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4690, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1992, + label = "Ca_Cds-HH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (751, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1993, + label = "Ca_Cds-HH;CsJ-CtHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1994, + label = "Ca_Cds-HH;CsJ-CtCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3980, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1995, + label = "Ca_Cds-HH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1996, + label = "Ca_Cds-HH;CdsJ-H", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (26700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1997, + label = "Ca_Cds-HH;CdsJ-Cs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (14200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1998, + label = "Ca_Cds-HH;CbJ", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (42200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 1999, + label = "Ca_Cds-CsH;CsJ-HHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (44700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2000, + label = "Ca_Cds-CsH;CsJ-CsHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4540, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2001, + label = "Ca_Cds-CsH;CsJ-CsCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2002, + label = "Ca_Cds-CsH;CsJ-CsCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2003, + label = "Ca_Cds-CsH;CsJ-CdHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (47200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2004, + label = "Ca_Cds-CsH;CsJ-CdCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2005, + label = "Ca_Cds-CsH;CsJ-CdCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2006, + label = "Ca_Cds-CsH;CsJ-CdCdH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (16600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2007, + label = "Ca_Cds-CsH;CsJ-CdCdCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2008, + label = "Ca_Cds-CsH;CsJ-CbHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (21900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2009, + label = "Ca_Cds-CsH;CsJ-CbCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2010, + label = "Ca_Cds-CsH;CsJ-CbCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (861, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2011, + label = "Ca_Cds-CsH;CsJ-CtHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2012, + label = "Ca_Cds-CsH;CsJ-CtCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2013, + label = "Ca_Cds-CsH;CsJ-CtCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1160, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2014, + label = "Ca_Cds-CsH;CdsJ-H", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (30600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2015, + label = "Ca_Cds-CsH;CdsJ-Cs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (16200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2016, + label = "Ca_Cds-CsH;CbJ", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (48300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2017, + label = "Ca_Cds-CsCs;CsJ-HHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (57300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2018, + label = "Ca_Cds-CsCs;CsJ-CsHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5820, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2019, + label = "Ca_Cds-CsCs;CsJ-CsCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4670, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2020, + label = "Ca_Cds-CsCs;CsJ-CsCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2021, + label = "Ca_Cds-CsCs;CsJ-CdHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (60500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2022, + label = "Ca_Cds-CsCs;CsJ-CdCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (10500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2023, + label = "Ca_Cds-CsCs;CsJ-CdCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2024, + label = "Ca_Cds-CsCs;CsJ-CdCdH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (21200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2025, + label = "Ca_Cds-CsCs;CsJ-CdCdCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (7250, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2026, + label = "Ca_Cds-CsCs;CsJ-CbHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (28000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2027, + label = "Ca_Cds-CsCs;CsJ-CbCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6890, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2028, + label = "Ca_Cds-CsCs;CsJ-CbCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2029, + label = "Ca_Cds-CsCs;CsJ-CtHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2030, + label = "Ca_Cds-CsCs;CsJ-CtCsH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5840, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2031, + label = "Ca_Cds-CsCs;CsJ-CtCsCs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2032, + label = "Ca_Cds-CsCs;CdsJ-H", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (39200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2033, + label = "Ca_Cds-CsCs;CdsJ-Cs", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (20800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2034, + label = "Ca_Cds-CsCs;CbJ", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (61900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2035, + label = "Ct-H_Ct-H;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (66900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2036, + label = "Ct-H_Ct-H;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2037, + label = "Ct-H_Ct-H;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5450, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2038, + label = "Ct-H_Ct-H;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4040, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2039, + label = "Ct-H_Ct-H;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (70600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2040, + label = "Ct-H_Ct-H;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (12300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2041, + label = "Ct-H_Ct-H;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1590, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2042, + label = "Ct-H_Ct-H;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (24800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2043, + label = "Ct-H_Ct-H;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (8470, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2044, + label = "Ct-H_Ct-H;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2045, + label = "Ct-H_Ct-H;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2046, + label = "Ct-H_Ct-H;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2047, + label = "Ct-H_Ct-H;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (30300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2048, + label = "Ct-H_Ct-H;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6830, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2049, + label = "Ct-H_Ct-H;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1740, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2050, + label = "Ct-H_Ct-H;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (45800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2051, + label = "Ct-H_Ct-H;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (24300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2052, + label = "Ct-H_Ct-H;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (72300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2053, + label = "Ct-H_Ct-Cs;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (178000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2054, + label = "Ct-H_Ct-Cs;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2055, + label = "Ct-H_Ct-Cs;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2056, + label = "Ct-H_Ct-Cs;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2057, + label = "Ct-H_Ct-Cs;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (188000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2058, + label = "Ct-H_Ct-Cs;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (32700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2059, + label = "Ct-H_Ct-Cs;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2060, + label = "Ct-H_Ct-Cs;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (65900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2061, + label = "Ct-H_Ct-Cs;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (22500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (17.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2062, + label = "Ct-H_Ct-Cs;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (87000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2063, + label = "Ct-H_Ct-Cs;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (21400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2064, + label = "Ct-H_Ct-Cs;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3420, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2065, + label = "Ct-H_Ct-Cs;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (80400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2066, + label = "Ct-H_Ct-Cs;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2067, + label = "Ct-H_Ct-Cs;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4620, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2068, + label = "Ct-H_Ct-Cs;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (122000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2069, + label = "Ct-H_Ct-Cs;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (64500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2070, + label = "Ct-H_Ct-Cs;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (192000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2071, + label = "Ct-H_Ct-Cd;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (21700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2072, + label = "Ct-H_Ct-Cd;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2073, + label = "Ct-H_Ct-Cd;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2074, + label = "Ct-H_Ct-Cd;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1310, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2075, + label = "Ct-H_Ct-Cd;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (22900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2076, + label = "Ct-H_Ct-Cd;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (4000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2077, + label = "Ct-H_Ct-Cd;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (517, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2078, + label = "Ct-H_Ct-Cd;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (8060, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2079, + label = "Ct-H_Ct-Cd;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (2750, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2080, + label = "Ct-H_Ct-Cd;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2081, + label = "Ct-H_Ct-Cd;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2620, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2082, + label = "Ct-H_Ct-Cd;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (419, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2083, + label = "Ct-H_Ct-Cd;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9830, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2084, + label = "Ct-H_Ct-Cd;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2085, + label = "Ct-H_Ct-Cd;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (566, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2086, + label = "Ct-H_Ct-Cd;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (14900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2087, + label = "Ct-H_Ct-Cd;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7890, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2088, + label = "Ct-H_Ct-Cd;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (23500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2089, + label = "Ct-H_Ct-Ct;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (289000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2090, + label = "Ct-H_Ct-Ct;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (29300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2091, + label = "Ct-H_Ct-Ct;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (23500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2092, + label = "Ct-H_Ct-Ct;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (17400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2093, + label = "Ct-H_Ct-Ct;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (305000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2094, + label = "Ct-H_Ct-Ct;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (53100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2095, + label = "Ct-H_Ct-Ct;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (6860, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2096, + label = "Ct-H_Ct-Ct;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (107000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2097, + label = "Ct-H_Ct-Ct;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (36500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2098, + label = "Ct-H_Ct-Ct;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (141000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2099, + label = "Ct-H_Ct-Ct;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (34700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2100, + label = "Ct-H_Ct-Ct;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2101, + label = "Ct-H_Ct-Ct;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (131000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2102, + label = "Ct-H_Ct-Ct;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (29400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2103, + label = "Ct-H_Ct-Ct;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7510, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2104, + label = "Ct-H_Ct-Ct;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (197000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2105, + label = "Ct-H_Ct-Ct;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (105000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2106, + label = "Ct-H_Ct-Ct;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (312000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-2.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2107, + label = "Ct-Cs_Ct-H;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (138000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2108, + label = "Ct-Cs_Ct-H;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2109, + label = "Ct-Cs_Ct-H;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.04, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2110, + label = "Ct-Cs_Ct-H;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8350, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2111, + label = "Ct-Cs_Ct-H;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (146000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2112, + label = "Ct-Cs_Ct-H;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (25400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2113, + label = "Ct-Cs_Ct-H;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3290, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2114, + label = "Ct-Cs_Ct-H;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (51300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2115, + label = "Ct-Cs_Ct-H;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (17500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.45, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2116, + label = "Ct-Cs_Ct-H;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (67700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2117, + label = "Ct-Cs_Ct-H;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2118, + label = "Ct-Cs_Ct-H;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2119, + label = "Ct-Cs_Ct-H;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (62600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2120, + label = "Ct-Cs_Ct-H;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2121, + label = "Ct-Cs_Ct-H;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2122, + label = "Ct-Cs_Ct-H;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (94600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2123, + label = "Ct-Cs_Ct-H;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (50200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2124, + label = "Ct-Cs_Ct-H;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (150000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2125, + label = "Ct-Cs_Ct-Cs;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (367000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2126, + label = "Ct-Cs_Ct-Cs;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (37300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2127, + label = "Ct-Cs_Ct-Cs;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (29900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2128, + label = "Ct-Cs_Ct-Cs;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (22200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2129, + label = "Ct-Cs_Ct-Cs;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (388000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2130, + label = "Ct-Cs_Ct-Cs;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (67500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2131, + label = "Ct-Cs_Ct-Cs;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8730, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.31, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2132, + label = "Ct-Cs_Ct-Cs;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (136000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (20.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2133, + label = "Ct-Cs_Ct-Cs;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (46500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2134, + label = "Ct-Cs_Ct-Cs;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (180000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2135, + label = "Ct-Cs_Ct-Cs;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (44200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2136, + label = "Ct-Cs_Ct-Cs;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2137, + label = "Ct-Cs_Ct-Cs;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (166000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2138, + label = "Ct-Cs_Ct-Cs;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (37500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2139, + label = "Ct-Cs_Ct-Cs;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2140, + label = "Ct-Cs_Ct-Cs;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (251000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2141, + label = "Ct-Cs_Ct-Cs;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (133000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2142, + label = "Ct-Cs_Ct-Cs;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (397000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2143, + label = "Ct-Cs_Ct-Cd;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (44900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2144, + label = "Ct-Cs_Ct-Cd;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4560, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2145, + label = "Ct-Cs_Ct-Cd;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2146, + label = "Ct-Cs_Ct-Cd;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2710, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2147, + label = "Ct-Cs_Ct-Cd;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (47400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2148, + label = "Ct-Cs_Ct-Cd;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (8260, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2149, + label = "Ct-Cs_Ct-Cd;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (1070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2150, + label = "Ct-Cs_Ct-Cd;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (16700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2151, + label = "Ct-Cs_Ct-Cd;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (5680, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2152, + label = "Ct-Cs_Ct-Cd;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (22000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2153, + label = "Ct-Cs_Ct-Cd;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5410, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2154, + label = "Ct-Cs_Ct-Cd;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (865, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2155, + label = "Ct-Cs_Ct-Cd;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2156, + label = "Ct-Cs_Ct-Cd;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4580, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2157, + label = "Ct-Cs_Ct-Cd;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1170, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2158, + label = "Ct-Cs_Ct-Cd;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (30700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2159, + label = "Ct-Cs_Ct-Cd;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (16300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2160, + label = "Ct-Cs_Ct-Cd;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (48600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2161, + label = "Ct-Cs_Ct-Ct;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (597000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2162, + label = "Ct-Cs_Ct-Ct;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (60600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2163, + label = "Ct-Cs_Ct-Ct;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (48600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2164, + label = "Ct-Cs_Ct-Ct;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (36000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2165, + label = "Ct-Cs_Ct-Ct;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (630000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2166, + label = "Ct-Cs_Ct-Ct;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (110000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2167, + label = "Ct-Cs_Ct-Ct;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (14200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2168, + label = "Ct-Cs_Ct-Ct;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (221000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2169, + label = "Ct-Cs_Ct-Ct;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (75500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2170, + label = "Ct-Cs_Ct-Ct;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (292000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2171, + label = "Ct-Cs_Ct-Ct;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (71800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2172, + label = "Ct-Cs_Ct-Ct;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2173, + label = "Ct-Cs_Ct-Ct;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (270000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2174, + label = "Ct-Cs_Ct-Ct;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (60800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2175, + label = "Ct-Cs_Ct-Ct;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2176, + label = "Ct-Cs_Ct-Ct;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (408000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2177, + label = "Ct-Cs_Ct-Ct;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (216000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2178, + label = "Ct-Cs_Ct-Ct;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (645000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2179, + label = "Ct-Cd_Ct-H;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (36900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2180, + label = "Ct-Cd_Ct-H;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3750, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2181, + label = "Ct-Cd_Ct-H;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2182, + label = "Ct-Cd_Ct-H;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2230, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2183, + label = "Ct-Cd_Ct-H;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (39000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2184, + label = "Ct-Cd_Ct-H;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (6790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2185, + label = "Ct-Cd_Ct-H;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (878, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2186, + label = "Ct-Cd_Ct-H;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (13700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2187, + label = "Ct-Cd_Ct-H;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4670, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2188, + label = "Ct-Cd_Ct-H;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2189, + label = "Ct-Cd_Ct-H;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2190, + label = "Ct-Cd_Ct-H;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (711, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.36, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2191, + label = "Ct-Cd_Ct-H;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2192, + label = "Ct-Cd_Ct-H;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3770, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2193, + label = "Ct-Cd_Ct-H;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (961, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2194, + label = "Ct-Cd_Ct-H;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (25300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2195, + label = "Ct-Cd_Ct-H;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (13400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2196, + label = "Ct-Cd_Ct-H;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (39900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2197, + label = "Ct-Cd_Ct-Cs;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (98100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2198, + label = "Ct-Cd_Ct-Cs;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9960, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2199, + label = "Ct-Cd_Ct-Cs;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7990, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2200, + label = "Ct-Cd_Ct-Cs;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5920, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2201, + label = "Ct-Cd_Ct-Cs;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (103000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2202, + label = "Ct-Cd_Ct-Cs;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (18000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2203, + label = "Ct-Cd_Ct-Cs;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2330, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2204, + label = "Ct-Cd_Ct-Cs;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (36300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2205, + label = "Ct-Cd_Ct-Cs;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (12400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2206, + label = "Ct-Cd_Ct-Cs;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (48000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2207, + label = "Ct-Cd_Ct-Cs;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2208, + label = "Ct-Cd_Ct-Cs;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1890, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2209, + label = "Ct-Cd_Ct-Cs;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (44400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2210, + label = "Ct-Cd_Ct-Cs;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2211, + label = "Ct-Cd_Ct-Cs;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2550, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2212, + label = "Ct-Cd_Ct-Cs;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (67100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2213, + label = "Ct-Cd_Ct-Cs;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (35600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2214, + label = "Ct-Cd_Ct-Cs;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (106000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2215, + label = "Ct-Cd_Ct-Cd;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2216, + label = "Ct-Cd_Ct-Cd;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2217, + label = "Ct-Cd_Ct-Cd;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (977, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2218, + label = "Ct-Cd_Ct-Cd;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (724, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2219, + label = "Ct-Cd_Ct-Cd;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (12700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2220, + label = "Ct-Cd_Ct-Cd;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2221, + label = "Ct-Cd_Ct-Cd;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (285, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2222, + label = "Ct-Cd_Ct-Cd;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4450, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2223, + label = "Ct-Cd_Ct-Cd;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (1520, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2224, + label = "Ct-Cd_Ct-Cd;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5870, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2225, + label = "Ct-Cd_Ct-Cd;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1440, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2226, + label = "Ct-Cd_Ct-Cd;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (231, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2227, + label = "Ct-Cd_Ct-Cd;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2228, + label = "Ct-Cd_Ct-Cd;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1220, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2229, + label = "Ct-Cd_Ct-Cd;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (312, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2230, + label = "Ct-Cd_Ct-Cd;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (8210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2231, + label = "Ct-Cd_Ct-Cd;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (4350, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2232, + label = "Ct-Cd_Ct-Cd;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (13000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2233, + label = "Ct-Cd_Ct-Ct;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (159000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2234, + label = "Ct-Cd_Ct-Ct;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2235, + label = "Ct-Cd_Ct-Ct;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2236, + label = "Ct-Cd_Ct-Ct;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9610, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2237, + label = "Ct-Cd_Ct-Ct;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (168000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2238, + label = "Ct-Cd_Ct-Ct;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (29300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2239, + label = "Ct-Cd_Ct-Ct;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (3790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2240, + label = "Ct-Cd_Ct-Ct;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (59000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2241, + label = "Ct-Cd_Ct-Ct;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (20200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2242, + label = "Ct-Cd_Ct-Ct;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (77900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2243, + label = "Ct-Cd_Ct-Ct;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (19200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2244, + label = "Ct-Cd_Ct-Ct;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2245, + label = "Ct-Cd_Ct-Ct;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (72000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2246, + label = "Ct-Cd_Ct-Ct;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2247, + label = "Ct-Cd_Ct-Ct;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4140, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2248, + label = "Ct-Cd_Ct-Ct;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (109000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2249, + label = "Ct-Cd_Ct-Ct;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (57800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2250, + label = "Ct-Cd_Ct-Ct;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (172000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.96, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2251, + label = "Ct-Ct_Ct-H;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (102000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2252, + label = "Ct-Ct_Ct-H;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2253, + label = "Ct-Ct_Ct-H;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8340, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (6.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2254, + label = "Ct-Ct_Ct-H;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (6180, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2255, + label = "Ct-Ct_Ct-H;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (108000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.62, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2256, + label = "Ct-Ct_Ct-H;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (18800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2257, + label = "Ct-Ct_Ct-H;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (2430, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2258, + label = "Ct-Ct_Ct-H;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (37900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2259, + label = "Ct-Ct_Ct-H;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (13000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (18.98, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2260, + label = "Ct-Ct_Ct-H;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (50100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2261, + label = "Ct-Ct_Ct-H;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (12300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2262, + label = "Ct-Ct_Ct-H;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1970, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2263, + label = "Ct-Ct_Ct-H;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (46300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2264, + label = "Ct-Ct_Ct-H;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2265, + label = "Ct-Ct_Ct-H;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2660, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2266, + label = "Ct-Ct_Ct-H;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (70000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2267, + label = "Ct-Ct_Ct-H;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (37100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2268, + label = "Ct-Ct_Ct-H;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (111000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2269, + label = "Ct-Ct_Ct-Cs;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (272000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2270, + label = "Ct-Ct_Ct-Cs;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (27600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2271, + label = "Ct-Ct_Ct-Cs;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (22100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2272, + label = "Ct-Ct_Ct-Cs;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2273, + label = "Ct-Ct_Ct-Cs;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (287000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2274, + label = "Ct-Ct_Ct-Cs;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (50000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (14.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2275, + label = "Ct-Ct_Ct-Cs;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (6460, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (13.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2276, + label = "Ct-Ct_Ct-Cs;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (101000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2277, + label = "Ct-Ct_Ct-Cs;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (34400, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (19.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2278, + label = "Ct-Ct_Ct-Cs;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (133000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2279, + label = "Ct-Ct_Ct-Cs;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (32700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2280, + label = "Ct-Ct_Ct-Cs;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5230, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2281, + label = "Ct-Ct_Ct-Cs;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (123000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2282, + label = "Ct-Ct_Ct-Cs;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (27700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (12.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2283, + label = "Ct-Ct_Ct-Cs;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7070, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2284, + label = "Ct-Ct_Ct-Cs;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (186000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2285, + label = "Ct-Ct_Ct-Cs;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (98600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2286, + label = "Ct-Ct_Ct-Cs;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (294000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2287, + label = "Ct-Ct_Ct-Cd;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (33300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (5.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2288, + label = "Ct-Ct_Ct-Cd;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3380, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2289, + label = "Ct-Ct_Ct-Cd;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2710, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2290, + label = "Ct-Ct_Ct-Cd;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2010, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (2.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2291, + label = "Ct-Ct_Ct-Cd;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (35100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2292, + label = "Ct-Ct_Ct-Cd;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (6110, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2293, + label = "Ct-Ct_Ct-Cd;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (790, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.59, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2294, + label = "Ct-Ct_Ct-Cd;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (12300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2295, + label = "Ct-Ct_Ct-Cd;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (4210, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (16.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2296, + label = "Ct-Ct_Ct-Cd;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16300, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2297, + label = "Ct-Ct_Ct-Cd;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2298, + label = "Ct-Ct_Ct-Cd;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (640, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2299, + label = "Ct-Ct_Ct-Cd;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (15000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (9.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2300, + label = "Ct-Ct_Ct-Cd;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3390, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2301, + label = "Ct-Ct_Ct-Cd;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (865, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2302, + label = "Ct-Ct_Ct-Cd;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (22700, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2303, + label = "Ct-Ct_Ct-Cd;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (12100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2304, + label = "Ct-Ct_Ct-Cd;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (35900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-0.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2305, + label = "Ct-Ct_Ct-Ct;CsJ-HHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (441000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2306, + label = "Ct-Ct_Ct-Ct;CsJ-CsHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (44800, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (4.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2307, + label = "Ct-Ct_Ct-Ct;CsJ-CsCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (36000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (3.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2308, + label = "Ct-Ct_Ct-Ct;CsJ-CsCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (26600, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2309, + label = "Ct-Ct_Ct-Ct;CsJ-CdHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (466000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2310, + label = "Ct-Ct_Ct-Ct;CsJ-CdCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (81200, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2311, + label = "Ct-Ct_Ct-Ct;CsJ-CdCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + kinetics = ArrheniusEP( + A = (10500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (10.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2312, + label = "Ct-Ct_Ct-Ct;CsJ-CdCdH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (164000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2313, + label = "Ct-Ct_Ct-Ct;CsJ-CdCdCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + kinetics = ArrheniusEP( + A = (55900, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (15.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2314, + label = "Ct-Ct_Ct-Ct;CsJ-CbHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (216000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2315, + label = "Ct-Ct_Ct-Ct;CsJ-CbCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (53100, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.22, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2316, + label = "Ct-Ct_Ct-Ct;CsJ-CbCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.68, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2317, + label = "Ct-Ct_Ct-Ct;CsJ-CtHH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (200000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2318, + label = "Ct-Ct_Ct-Ct;CsJ-CtCsH", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (45000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (8.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2319, + label = "Ct-Ct_Ct-Ct;CsJ-CtCsCs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11500, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (7.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2320, + label = "Ct-Ct_Ct-Ct;CdsJ-H", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (302000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (1.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2321, + label = "Ct-Ct_Ct-Ct;CdsJ-Cs", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (160000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (0.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2322, + label = "Ct-Ct_Ct-Ct;CbJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 Cb 1 +""", + kinetics = ArrheniusEP( + A = (477000, 'cm^3/(mol*s)'), + n = 2.41, + alpha = 0, + E0 = (-1.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2323, + label = "Cds-HH_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (231000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2324, + label = "Cds-HH_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (248000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2325, + label = "Cds-HH_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (288000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (-0.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2326, + label = "Cds-HH_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (231000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (-0.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2327, + label = "Cds-HH_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (258000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (-0.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2328, + label = "Cds-HH_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (248000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (-1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2329, + label = "Cds-HH_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (223000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (-0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2330, + label = "Cds-HH_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (256000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (-0.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2331, + label = "Cds-HH_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (75700000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (-1.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2332, + label = "Cds-HH_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (225000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (-0.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2333, + label = "Cds-HH_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (60000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.55, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2334, + label = "Cds-HH_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (177000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2335, + label = "Cds-HH_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (209000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2336, + label = "Cds-CsH_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (136000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2337, + label = "Cds-CsH_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (146000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2338, + label = "Cds-CsH_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (169000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2339, + label = "Cds-CsH_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (135000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2340, + label = "Cds-CsH_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (152000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2341, + label = "Cds-CsH_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (146000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (-0.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2342, + label = "Cds-CsH_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (131000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2343, + label = "Cds-CsH_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (150000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2344, + label = "Cds-CsH_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (44400000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (-0.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2345, + label = "Cds-CsH_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (132000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2346, + label = "Cds-CsH_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (35200000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2347, + label = "Cds-CsH_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (104000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2348, + label = "Cds-CsH_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (123000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2349, + label = "Cds-CsCs_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (72000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2350, + label = "Cds-CsCs_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (77200000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2351, + label = "Cds-CsCs_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (89600000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2352, + label = "Cds-CsCs_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (71700000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2353, + label = "Cds-CsCs_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (80300000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2354, + label = "Cds-CsCs_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (77100000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2355, + label = "Cds-CsCs_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (69200000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.46, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2356, + label = "Cds-CsCs_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (79600000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2357, + label = "Cds-CsCs_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (23500000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2358, + label = "Cds-CsCs_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (69800000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2359, + label = "Cds-CsCs_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (18700000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2360, + label = "Cds-CsCs_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (55000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2361, + label = "Cds-CsCs_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (65100000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2362, + label = "Cds-CdH_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (162000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2363, + label = "Cds-CdH_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (174000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2364, + label = "Cds-CdH_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (202000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.39, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2365, + label = "Cds-CdH_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (162000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.92, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2366, + label = "Cds-CdH_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (181000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2367, + label = "Cds-CdH_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (174000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (-0.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2368, + label = "Cds-CdH_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (156000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2369, + label = "Cds-CdH_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (179000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2370, + label = "Cds-CdH_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (53100000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2371, + label = "Cds-CdH_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (157000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2372, + label = "Cds-CdH_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (42000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2373, + label = "Cds-CdH_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (124000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2374, + label = "Cds-CdH_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (147000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2375, + label = "Cds-CdCs_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (104000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2376, + label = "Cds-CdCs_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (111000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2377, + label = "Cds-CdCs_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (129000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2378, + label = "Cds-CdCs_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (103000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.67, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2379, + label = "Cds-CdCs_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (116000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2380, + label = "Cds-CdCs_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (111000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2381, + label = "Cds-CdCs_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (99700000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2382, + label = "Cds-CdCs_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (115000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2383, + label = "Cds-CdCs_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (33900000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.86, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2384, + label = "Cds-CdCs_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (101000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2385, + label = "Cds-CdCs_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (26900000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2386, + label = "Cds-CdCs_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (79200000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2387, + label = "Cds-CdCs_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (93800000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2388, + label = "Cds-CdCd_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (135000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2389, + label = "Cds-CdCd_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (145000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2390, + label = "Cds-CdCd_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (168000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2391, + label = "Cds-CdCd_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (134000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2392, + label = "Cds-CdCd_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (151000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2393, + label = "Cds-CdCd_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (145000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2394, + label = "Cds-CdCd_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (130000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2395, + label = "Cds-CdCd_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (149000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2396, + label = "Cds-CdCd_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (44100000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2397, + label = "Cds-CdCd_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (131000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2398, + label = "Cds-CdCd_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (35000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.33, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2399, + label = "Cds-CdCd_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (103000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.83, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2400, + label = "Cds-CdCd_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (122000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2401, + label = "Cds-CtH_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (149000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2402, + label = "Cds-CtH_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (160000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2403, + label = "Cds-CtH_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (185000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2404, + label = "Cds-CtH_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (148000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2405, + label = "Cds-CtH_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (166000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2406, + label = "Cds-CtH_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (159000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.21, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2407, + label = "Cds-CtH_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (143000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2408, + label = "Cds-CtH_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (165000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.15, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2409, + label = "Cds-CtH_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (48700000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2410, + label = "Cds-CtH_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (144000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (0.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2411, + label = "Cds-CtH_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (38600000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.16, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2412, + label = "Cds-CtH_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (114000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2413, + label = "Cds-CtH_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (135000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2414, + label = "Cds-CtCs_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (91700000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.73, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2415, + label = "Cds-CtCs_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (98400000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2416, + label = "Cds-CtCs_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (114000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2417, + label = "Cds-CtCs_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (91300000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2418, + label = "Cds-CtCs_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (102000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2419, + label = "Cds-CtCs_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (98300000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2420, + label = "Cds-CtCs_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (88300000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2421, + label = "Cds-CtCs_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (101000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2422, + label = "Cds-CtCs_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (30000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2423, + label = "Cds-CtCs_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (89000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2424, + label = "Cds-CtCs_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (23800000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2425, + label = "Cds-CtCs_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (70100000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2426, + label = "Cds-CtCs_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (83000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2427, + label = "Cds-CdCt_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (136000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2428, + label = "Cds-CdCt_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (145000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.81, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2429, + label = "Cds-CdCt_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (169000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.29, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2430, + label = "Cds-CdCt_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (135000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2431, + label = "Cds-CdCt_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (151000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.58, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2432, + label = "Cds-CdCt_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (145000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2433, + label = "Cds-CdCt_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (130000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2434, + label = "Cds-CdCt_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (150000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.84, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2435, + label = "Cds-CdCt_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (44300000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2436, + label = "Cds-CdCt_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (132000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.63, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2437, + label = "Cds-CdCt_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (35100000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2438, + label = "Cds-CdCt_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (104000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.34, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2439, + label = "Cds-CdCt_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (123000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2440, + label = "Cds-CtCt_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (127000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2441, + label = "Cds-CtCt_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (136000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2442, + label = "Cds-CtCt_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (158000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2443, + label = "Cds-CtCt_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (126000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2444, + label = "Cds-CtCt_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (141000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.18, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2445, + label = "Cds-CtCt_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (136000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.49, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2446, + label = "Cds-CtCt_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (122000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2447, + label = "Cds-CtCt_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (140000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2448, + label = "Cds-CtCt_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (41400000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2449, + label = "Cds-CtCt_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (123000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2450, + label = "Cds-CtCt_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (32800000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (5.44, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2451, + label = "Cds-CtCt_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (96800000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.94, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2452, + label = "Cds-CtCt_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (115000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (5.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2453, + label = "Cds-CbH_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (47000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2454, + label = "Cds-CbH_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (50400000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.03, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2455, + label = "Cds-CbH_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (58500000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.51, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2456, + label = "Cds-CbH_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (46800000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2457, + label = "Cds-CbH_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (52400000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2458, + label = "Cds-CbH_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (50300000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.12, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2459, + label = "Cds-CbH_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (45200000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2460, + label = "Cds-CbH_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (51900000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2461, + label = "Cds-CbH_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (15400000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2462, + label = "Cds-CbH_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (45600000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2463, + label = "Cds-CbH_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (12200000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (5.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2464, + label = "Cds-CbH_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (35900000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.57, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2465, + label = "Cds-CbH_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (42500000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.69, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2466, + label = "Cds-CbCs_Cds-HH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (67300000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2467, + label = "Cds-CbCs_Cds-CsH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (72200000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.99, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2468, + label = "Cds-CbCs_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (83700000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.47, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2469, + label = "Cds-CbCs_Cds-CdH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (67000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2470, + label = "Cds-CbCs_Cds-CdCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (75100000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2471, + label = "Cds-CbCs_Cds-CdCd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (72100000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2472, + label = "Cds-CbCs_Cds-CtH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (64800000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2473, + label = "Cds-CbCs_Cds-CtCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (74400000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.01, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2474, + label = "Cds-CbCs_Cds-CdCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (22000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.19, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2475, + label = "Cds-CbCs_Cds-CtCt;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (65300000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2476, + label = "Cds-CbCs_Cds-CbH;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (17400000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (5.02, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2477, + label = "Cds-CbCs_Cds-CbCs;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (51400000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2478, + label = "Cds-CbCs_Ca;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (60900000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2479, + label = "Ct-H_Ct-H;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (515000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2480, + label = "Ct-H_Ct-Cs;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (1500000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2481, + label = "Ct-H_Ct-Cd;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (570000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2482, + label = "Ct-H_Ct-Ct;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (4240000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (1.48, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2483, + label = "Ct-Cs_Ct-H;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (692000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2484, + label = "Ct-Cs_Ct-Cs;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (2020000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.42, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2485, + label = "Ct-Cs_Ct-Cd;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (766000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.93, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2486, + label = "Ct-Cs_Ct-Ct;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (5710000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.77, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2487, + label = "Ct-Cd_Ct-H;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (262000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2488, + label = "Ct-Cd_Ct-Cs;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 Cs 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (763000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.54, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2489, + label = "Ct-Cd_Ct-Cd;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (290000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2490, + label = "Ct-Cd_Ct-Ct;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (2160000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2491, + label = "Ct-Ct_Ct-H;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} {5,T} +4 H 0 {2,S} +5 Ct 0 {3,T} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (837000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (4.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2492, + label = "Ct-Ct_Ct-Cs;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (2440000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (5.14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2493, + label = "Ct-Ct_Ct-Cd;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (927000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2494, + label = "Ct-Ct_Ct-Ct;HJ", + group1 = +""" +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (6900000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2495, + label = "Ca_Cds-HH;HJ", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (442000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.82, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2496, + label = "Ca_Cds-CsH;HJ", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (546000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (3.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2497, + label = "Ca_Cds-CsCs;HJ", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (306000000.0, 'cm^3/(mol*s)'), + n = 1.64, + alpha = 0, + E0 = (2.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2498, + label = "Cds-HH_Sd;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (462000000.0, 'cm^3/(mol*s)'), + n = 1.7, + alpha = 0, + E0 = (0.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2499, + label = "Cds-HH_Sd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (11500, 'cm^3/(mol*s)'), + n = 2.8, + alpha = 0, + E0 = (-0.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" + +""", +) + +entry( + index = 2500, + label = "Cds-HH_Sd;CsJ-CsHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (557, 'cm^3/(mol*s)'), + n = 2.9, + alpha = 0, + E0 = (-2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", + longDesc = +u""" + +""", +) + +entry( + index = 2501, + label = "Cds-HH_Sd;CsJ-CsCsH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (178, 'cm^3/(mol*s)'), + n = 2.9, + alpha = 0, + E0 = (-4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", + longDesc = +u""" + +""", +) + +entry( + index = 2502, + label = "Cds-HH_Sd;CsJ-CsCsCs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (120, 'cm^3/(mol*s)'), + n = 3, + alpha = 0, + E0 = (-5.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", + longDesc = +u""" + +""", +) + +entry( + index = 2511, + label = "Cds-HH_Sd;SsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 Ss 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14600, 'cm^3/(mol*s)'), + n = 2.5, + alpha = 0, + E0 = (-1.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2512, + label = "Cds-HH_Sd;SsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 Ss 1 {2,S} +2 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (858, 'cm^3/(mol*s)'), + n = 2.9, + alpha = 0, + E0 = (-0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2516, + label = "Cds-HH_Sd;SsJ-Ss", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 Ss 1 {2,S} +2 Ss 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (31.9, 'cm^3/(mol*s)'), + n = 3, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2517, + label = "Cds-CsH_Sd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (871, 'cm^3/(mol*s)'), + n = 2.7, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2518, + label = "Cds-CsCs_Sd;CsJ-HHH", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (195, 'cm^3/(mol*s)'), + n = 2.6, + alpha = 0, + E0 = (5.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2521, + label = "Sd_Cds-HH;HJ", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (950000000.0, 'cm^3/(mol*s)'), + n = 1.7, + alpha = 0, + E0 = (-0.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2522, + label = "Sd_Cds-HH;CsJ-HHH", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3760, 'cm^3/(mol*s)'), + n = 2.9, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2523, + label = "Sd_Cds-HH;CsJ-CsHH", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (169, 'cm^3/(mol*s)'), + n = 3, + alpha = 0, + E0 = (-1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2524, + label = "Sd_Cds-HH;CsJ-CsCsH", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (64.4, 'cm^3/(mol*s)'), + n = 3, + alpha = 0, + E0 = (-2.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2525, + label = "Sd_Cds-HH;CsJ-CsCsCs", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (36.2, 'cm^3/(mol*s)'), + n = 3.1, + alpha = 0, + E0 = (-3.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2534, + label = "Sd_Cds-HH;SsJ-H", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 Ss 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7220, 'cm^3/(mol*s)'), + n = 2.6, + alpha = 0, + E0 = (-6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2535, + label = "Sd_Cds-HH;SsJ-Cs", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 Ss 1 {2,S} +2 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (382, 'cm^3/(mol*s)'), + n = 3, + alpha = 0, + E0 = (-3.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2539, + label = "Sd_Cds-HH;SsJ-Ss", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} 4 H 0 {2,S} """, group2 = """ +1 *3 Ss 1 {2,S} +2 Ss 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13.4, 'cm^3/(mol*s)'), + n = 3.3, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2540, + label = "Sd_Cds-CsH;CsJ-HHH", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 H 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5360, 'cm^3/(mol*s)'), + n = 2.8, + alpha = 0, + E0 = (1.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2541, + label = "Sd_Cds-CsCs;CsJ-HHH", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 Cs 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5290, 'cm^3/(mol*s)'), + n = 2.7, + alpha = 0, + E0 = (2.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2542, + label = "Sd_Cds-CdH;CsJ-HHH", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1650, 'cm^3/(mol*s)'), + n = 3.2, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2543, + label = "Sd_Cds-CdCs;CsJ-HHH", + group1 = +""" +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} +""", + group2 = +""" 1 *3 C 1 {2,S} {3,S} {4,S} 2 H 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (40600000000000.0, 'cm^3/(mol*s)'), + A = (1680, 'cm^3/(mol*s)'), + n = 3.1, + alpha = 0, + E0 = (1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2544, + label = "Cds-HH_Cds-HH;SsJ-H", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Ss 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2490, 'cm^3/(mol*s)'), + n = 2.7, + alpha = 0, + E0 = (-0.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2545, + label = "Cds-HH_Cds-HH;SsJ-Cs", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Ss 1 {2,S} +2 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (73.9, 'cm^3/(mol*s)'), + n = 3.1, + alpha = 0, + E0 = (1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 2549, + label = "Cds-HH_Cds-HH;SsJ-Ss", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +""", + group2 = +""" +1 *3 Ss 1 {2,S} +2 Ss 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4.21, 'cm^3/(mol*s)'), + n = 3.3, + alpha = 0, + E0 = (7.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" + +""", +) + +entry( + index = 3000, + label = "R_R;YJ", + group1 = "OR{Cd_R, Ct_R, Od_R, Sd_R, Nd_R, Nt_R}", + group2 = "OR{HJ, CJ, OJ, SJ, NJ, Y_1centerbirad, Y_1centertrirad, Y_1centerquadrad}", + kinetics = ArrheniusEP( + A = (10000000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (9.9, 'kcal/mol'), + E0 = (0.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = +u""" + +""", +) + +entry( + index = 3001, + label = "Cds-HH_Cds;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (10000000000000.0, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (1.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" + +""", +) + +entry( + index = 3002, + label = "Cds-CsH_Cds;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (10000000000000.0, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (2.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" + +""", +) + +entry( + index = 3003, + label = "Cds-CsCs_Cds;HJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (10000000000000.0, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (2.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" + +""", +) + +entry( + index = 3004, + label = "Cds-HH_Cds;CsJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (85000000000.0, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (7.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" + +""", +) + +entry( + index = 3005, + label = "Cds-CsH_Cds;CsJ", + group1 = +""" +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +""", + group2 = +""" +1 *3 C 1 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (85000000000.0, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (10.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 367, - label = "Ct/H_Ct/NonDe;C_methyl", + index = 3006, + label = "Cds-CsCs_Cds;CsJ", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} """, kinetics = ArrheniusEP( - A = (132000000000000.0, 'cm^3/(mol*s)'), + A = (85000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (10.3, 'kcal/mol'), + E0 = (10.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 368, - label = "Cd/H2_Ca;C_methyl", + index = 3007, + label = "Cds-HH_Cds;O_rad/NonDe", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 {Cs,Os,Ss} 0 {1,S} """, kinetics = ArrheniusEP( - A = (9230000000000.0, 'cm^3/(mol*s)'), + A = (100000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (9.4, 'kcal/mol'), + E0 = (12.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 369, - label = "Cd/H2_Cd/H/OneDe;C_methyl", + index = 3008, + label = "Cds-CsH_Cds;O_rad/NonDe", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 {Cs,Os,Ss} 0 {1,S} """, kinetics = ArrheniusEP( - A = (418000000000.0, 'cm^3/(mol*s)'), + A = (100000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (7.4, 'kcal/mol'), + E0 = (11, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 370, - label = "Cd/H2_Cd/TwoDe;C_methyl", + index = 3009, + label = "Cds-CsCs_Cds;O_rad/NonDe", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO,CS} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 {Cs,Os,Ss} 0 {1,S} """, kinetics = ArrheniusEP( - A = (5580000000000.0, 'cm^3/(mol*s)'), + A = (100000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (3.5, 'kcal/mol'), + E0 = (7.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 371, - label = "Cd/H2_Cd/H/OneDe;C_methyl", + index = 3010, + label = "Cds-HH_Cds-HH;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (4370000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1985000000.0, 'cm^3/(mol*s)', '*|/', 2), + n = 1.28, alpha = 0, - E0 = (5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1.29, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 372, - label = "Ct/H_Ct/OneDe;C_methyl", + index = 3011, + label = "Cds-HH_Cds-HH;CsJ-HHH", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ @@ -3678,237 +89930,203 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (11900000000000.0, 'cm^3/(mol*s)'), + A = (165500000000.0, 'cm^3/(mol*s)', '*|/', 1.3), n = 0, alpha = 0, - E0 = (7.1, 'kcal/mol'), + E0 = (7.71, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 373, - label = "Cd/H2_Cd/NonDe/OneDe;C_methyl", + index = 3012, + label = "Cds-HH_Cds-HH;CsJ-CsHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (4320000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (1990, 'cm^3/(mol*s)'), + n = 2.44, alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), + E0 = (5.37, 'kcal/mol'), + Tmin = (298, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 2, + shortDesc = u"""Knyazev et al. [147]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 374, - label = "Cd/H/NonDe_Cd/H2;C_methyl", + index = 3013, + label = "Cds-HH_Cds-HH;CsJ-OsHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Os 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1360000000000.0, 'cm^3/(mol*s)'), + A = (24100000000.0, 'cm^3/(mol*s)', '*|/', 5), n = 0, alpha = 0, - E0 = (10.1, 'kcal/mol'), + E0 = (6.96, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Tsang et al. [90] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 375, - label = "Cd/H/NonDe_Cd/H2;C_methyl", + index = 3014, + label = "Cds-HH_Cds-HH;CdsJ-H", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} 3 H 0 {1,S} -4 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = ArrheniusEP( - A = (642000000000.0, 'cm^3/(mol*s)'), + A = (100000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (2.01, 'kcal/mol'), + Tmin = (1260, 'K'), + Tmax = (1310, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Weissman and Benson [148] Estimated values.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 376, - label = "Cd/H/NonDe_Cd/H2;C_methyl", + index = 3015, + label = "Cds-HH_Cds-HH;OJ_pri", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} +1 *3 O 1 {2,S} 2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (624000000000.0, 'cm^3/(mol*s)'), + A = (2710000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 377, - label = "Cd/NonDe2_Cd/H2;C_methyl", + index = 3016, + label = "Cds-HH_Cds-CsH;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (1120000000000.0, 'cm^3/(mol*s)'), + A = (13000000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1.56, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Tsang [149] experiments and limited review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 378, - label = "Cd/NonDe2_Cd/H2;C_methyl", + index = 3017, + label = "Cds-HH_Cds-CsH;CsJ-HHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ @@ -3918,37 +90136,32 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (151000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (128000, 'cm^3/(mol*s)'), + n = 2.28, alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), + E0 = (6.6, 'kcal/mol'), + Tmin = (298, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Knyazev et al. [150]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 379, - label = "Cd/H/OneDe_Cd/H2;C_methyl", + index = 3018, + label = "Cds-HH_Cds-CsH;CsJ-HHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ @@ -3958,115 +90171,104 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (2430000000000.0, 'cm^3/(mol*s)'), + A = (169000000000.0, 'cm^3/(mol*s)', '*|/', 1.4), n = 0, alpha = 0, - E0 = (10.2, 'kcal/mol'), + E0 = (7.41, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 380, - label = "Cd/NonDe/OneDe_Cd/H2;C_methyl", + index = 3019, + label = "Cds-HH_Cds-CsH;CsJ-CdHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (592000000000.0, 'cm^3/(mol*s)'), + A = (355000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (16.89, 'kcal/mol'), + Tmin = (762, 'K'), + Tmax = (811, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Barbe et al. [151] Data are estimated.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 381, - label = "Ct/NonDe_Ct/H;C_methyl", + index = 3020, + label = "Cds-HH_Cds-CsH;CsJ-CsCsCs", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cs,O,S} 0 {1,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (19900000000000.0, 'cm^3/(mol*s)'), + A = (3070000000.0, 'cm^3/(mol*s)', '*|/', 10), n = 0, alpha = 0, - E0 = (12.1, 'kcal/mol'), + E0 = (5.88, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 382, - label = "Cd/H/OneDe_Cd/H2;C_methyl", + index = 3021, + label = "Cds-HH_Cds-CdH;CsJ-HHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ @@ -4076,75 +90278,64 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (124000000000.0, 'cm^3/(mol*s)'), + A = (31550000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (7.49, 'kcal/mol'), + Tmin = (743, 'K'), + Tmax = (772, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Perrin et al. [152] Data are estimated.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 383, - label = "Cd/H/OneDe_Cd/H2;C_methyl", + index = 3022, + label = "Cds-HH_Cds-CsCs;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (1360000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (6210000000000.0, 'cm^3/(mol*s)'), + n = 0.25, alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1.46, 'kcal/mol'), + Tmin = (712, 'K'), + Tmax = (779, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Knyazev et al. [153]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 384, - label = "Ct/OneDe_Ct/H;C_methyl", + index = 3023, + label = "Cds-HH_Cds-CsCs;CsJ-HHH", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ @@ -4154,75 +90345,64 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (4490000000000.0, 'cm^3/(mol*s)'), + A = (251000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (6.7, 'kcal/mol'), + Tmin = (391, 'K'), + Tmax = (449, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Seres et al. [154] Data derived from fitting a complex mechanism.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 385, - label = "Ct/OneDe_Ct/H;C_methyl", + index = 3024, + label = "Cds-CsH_Cds-HH;HJ", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (17100000000000.0, 'cm^3/(mol*s)'), + A = (13000000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (11.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (3.26, 'kcal/mol'), + Tmin = (500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Tsang [149] experiments and limited review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 386, - label = "Cd/NonDe/OneDe_Cd/H2;C_methyl", + index = 3025, + label = "Cds-CsH_Cds-HH;CsJ-HHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ @@ -4232,1082 +90412,960 @@ 4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (607000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (10000, 'cm^3/(mol*s)'), + n = 2.57, alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), + E0 = (7.71, 'kcal/mol'), + Tmin = (298, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Knyazev et al. [147]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 387, - label = "Cd/H2_Cd/H2;H_rad", + index = 3026, + label = "Cds-CsH_Cds-HH;CsJ-HHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} 6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (77400000000000.0, 'cm^3/(mol*s)'), + A = (96400000000.0, 'cm^3/(mol*s)', '*|/', 3), n = 0, alpha = 0, - E0 = (2.8, 'kcal/mol'), + E0 = (8.01, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 388, - label = "Cd/H2_Cd/H/NonDe;H_rad", + index = 3027, + label = "Cds-CsCs_Cds-HH;CsJ-HHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (20100000000000.0, 'cm^3/(mol*s)'), + A = (223000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (10.59, 'kcal/mol'), + Tmin = (560, 'K'), + Tmax = (650, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Slagle et al. [155] Data derived from detailed balance/reverse rate.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 389, - label = "Cd/H2_Cd/NonDe2;H_rad", + index = 3028, + label = "Cds-HH_Ca;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (49400000000000.0, 'cm^3/(mol*s)'), + A = (10000000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (1.5, 'kcal/mol'), + E0 = (1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 390, - label = "Cd/H2_Cd/H/OneDe;H_rad", + index = 3029, + label = "Cds-CsH_Ca;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (37100000000000.0, 'cm^3/(mol*s)'), + A = (10000000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (1, 'kcal/mol'), + E0 = (2.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 391, - label = "Cd/H2_Cd/NonDe/OneDe;H_rad", + index = 3030, + label = "Cds-CsCs_Ca;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (21300000000000.0, 'cm^3/(mol*s)'), + A = (10000000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (0.5, 'kcal/mol'), + E0 = (2.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 392, - label = "Cd/H2_Cd/H/OneDe;H_rad", + index = 3031, + label = "Cds-HH_Ca;CsJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} """, kinetics = ArrheniusEP( - A = (1970000000000.0, 'cm^3/(mol*s)'), + A = (85000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (3.2, 'kcal/mol'), + E0 = (7.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 393, - label = "Cd/H2_Cd/NonDe/OneDe;H_rad", + index = 3032, + label = "Cds-CsH_Ca;CsJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} """, kinetics = ArrheniusEP( - A = (14300000000000.0, 'cm^3/(mol*s)'), + A = (85000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (2.5, 'kcal/mol'), + E0 = (10.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 394, - label = "Ct/H_Ct/H;H_rad", + index = 3033, + label = "Cds-CsCs_Ca;CsJ", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} """, kinetics = ArrheniusEP( - A = (116000000000000.0, 'cm^3/(mol*s)'), + A = (85000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (3.8, 'kcal/mol'), + E0 = (10.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 395, - label = "Ct/H_Ct/NonDe;H_rad", + index = 3034, + label = "Cds-HH_Ca;CsJ-HHH", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (112000000000000.0, 'cm^3/(mol*s)'), + A = (57500000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (6.84, 'kcal/mol', '+|-', 0.2), + Tmin = (573, 'K'), + Tmax = (595, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Scherzer et al. [156] Data derived from fitting a complex mechanism.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 396, - label = "Cd/H2_Ca;H_rad", + index = 3035, + label = "Ca_Cds-HH;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (66800000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (120000000000.0, 'cm^3/(mol*s)', '*|/', 2.5), + n = 0.69, alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (3, 'kcal/mol'), + Tmin = (350, 'K'), + Tmax = (1200, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Tsang et al. [157]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 397, - label = "Cd/H2_Ca;H_rad", + index = 3036, + label = "Ca_Cds-HH;CsJ-HHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (27300000000000.0, 'cm^3/(mol*s)'), + A = (158000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (4.97, 'kcal/mol'), + Tmin = (996, 'K'), + Tmax = (1180, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Tsang [158] Data is estimated.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 398, - label = "Cd/H2_Cd/H/OneDe;H_rad", + index = 3037, + label = "CO_O;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 CO 0 {2,D} +2 *2 Od 0 {1,D} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (18200000000000.0, 'cm^3/(mol*s)'), + A = (100000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (1.4, 'kcal/mol'), + E0 = (11.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 18.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 399, - label = "Cd/H2_Cd/NonDe/OneDe;H_rad", + index = 3038, + label = "CO_O;CsJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 CO 0 {2,D} +2 *2 Od 0 {1,D} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} """, kinetics = ArrheniusEP( - A = (20400000000000.0, 'cm^3/(mol*s)'), + A = (100000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (1, 'kcal/mol'), + E0 = (11.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran et al. [8] in his reaction type 18.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 400, - label = "Ct/H_Ct/OneDe;H_rad", + index = 3039, + label = "CO_O;CO_pri_rad", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 CO 0 {2,D} +2 *2 Od 0 {1,D} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (18600000000000.0, 'cm^3/(mol*s)'), + A = (520000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (2.3, 'kcal/mol'), + E0 = (6.56, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to CO (Anastasi and Maw)""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 401, - label = "Ct/H_Ct/OneDe;H_rad", + index = 3040, + label = "CO_O;O_rad/OneDe", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 CO 0 {2,D} +2 *2 Od 0 {1,D} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = ArrheniusEP( - A = (16900000000000.0, 'cm^3/(mol*s)'), + A = (130000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (2.2, 'kcal/mol'), + E0 = (7.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Curran esitmation [159] in DME oxidation modeling for ketohydroperoxide decomposition.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 402, - label = "Ct/H_Ct/OneDe;H_rad", + index = 3041, + label = "CO/H2_O;CsJ-CsHH", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {2,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (107000000000000.0, 'cm^3/(mol*s)'), + A = (79400000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (6.7, 'kcal/mol', '+|-', 0.47), + Tmin = (333, 'K'), + Tmax = (363, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Knoll et al. [160] Data derived from fitting a complex mechanism.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 403, - label = "Ca_Cd/H/NonDe;H_rad", + index = 3042, + label = "CO/Nd2_O;CsJ-HHH", group1 = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 H 0 {2,S} -5 {Cs,O,S} 0 {2,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (12800000000000.0, 'cm^3/(mol*s)'), + A = (31600000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (11.51, 'kcal/mol', '+|-', 1.15), + Tmin = (413, 'K'), + Tmax = (563, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + shortDesc = u"""Knoll et al. [161]""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 404, - label = "Ca_Cd/NonDe2;H_rad", + index = 3043, + label = "Ct-H_Ct-H;HJ", group1 = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 {Cs,O,S} 0 {2,S} -5 {Cs,O,S} 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (25700000000000.0, 'cm^3/(mol*s)'), + A = (2750000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (2.7, 'kcal/mol'), + E0 = (2.42, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Warnatz [134] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 405, - label = "Cd/H/NonDe_Cd/H2;H_rad", + index = 3044, + label = "Ct-H_Ct-H;CsJ-HHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (11800000000000.0, 'cm^3/(mol*s)'), + A = (187500000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (7.77, 'kcal/mol'), + Tmin = (370, 'K'), + Tmax = (478, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""E.W. Diau and M.C. Lin [162] RRK(M) extrapolation.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 406, - label = "Cd/NonDe2_Cd/H2;H_rad", + index = 3045, + label = "Ct-H_Ct-H;CsJ-CsHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (11700000000000.0, 'cm^3/(mol*s)'), + A = (25050000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (6.99, 'kcal/mol'), + Tmin = (373, 'K'), + Tmax = (473, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Kerr et al. [163] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 407, - label = "Cd/H/OneDe_Cd/H2;H_rad", + index = 3046, + label = "Ct-H_Ct-H;CsJ-CdHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} """, kinetics = ArrheniusEP( - A = (28500000000000.0, 'cm^3/(mol*s)'), + A = (15950000000.0, 'cm^3/(mol*s)', '*|/', 10), n = 0, alpha = 0, - E0 = (4.3, 'kcal/mol'), + E0 = (6.96, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 408, - label = "Cd/NonDe/OneDe_Cd/H2;H_rad", + index = 3047, + label = "Ct-H_Ct-H;CsJ-CsCsH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (9300000000000.0, 'cm^3/(mol*s)'), + A = (25050000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (6.9, 'kcal/mol'), + Tmin = (363, 'K'), + Tmax = (577, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 5, + shortDesc = u"""Kerr et al. [163] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 409, - label = "Ct/NonDe_Ct/H;H_rad", + index = 3048, + label = "Ct-H_Ct-H;CsJ-CsCsCs", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cs,O,S} 0 {1,S} -4 H 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = ArrheniusEP( - A = (57700000000000.0, 'cm^3/(mol*s)'), + A = (25050000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (5.31, 'kcal/mol'), + Tmin = (373, 'K'), + Tmax = (493, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Dominguez et al. [164] Data derived from fitting a complex mechanism.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 410, - label = "Cd/H/OneDe_Cd/H2;H_rad", + index = 3049, + label = "Ct-H_Ct-H;CdsJ-H", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = ArrheniusEP( - A = (1670000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (125500, 'cm^3/(mol*s)'), + n = 1.9, alpha = 0, - E0 = (6, 'kcal/mol'), + E0 = (2.11, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + shortDesc = u"""Weissman et al. [121] Transition state theory.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 411, - label = "Cd/NonDe/OneDe_Cd/H2;H_rad", + index = 3050, + label = "Ct-H_Ct-H;CdsJ-H", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} """, kinetics = ArrheniusEP( - A = (5620000000000.0, 'cm^3/(mol*s)'), + A = (315500000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (6.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (4.9, 'kcal/mol'), + Tmin = (700, 'K'), + Tmax = (1300, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + shortDesc = u"""Duran et al. [165] Ab initio.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 412, - label = "Cd/H/OneDe_Cd/H2;H_rad", + index = 3051, + label = "Ct-H_Ct-H;CtJ_Ct", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 Ct 1 {2,T} +2 Ct 0 {1,T} """, kinetics = ArrheniusEP( - A = (13300000000000.0, 'cm^3/(mol*s)'), + A = (5000000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (0, 'kcal/mol'), + Tmin = (700, 'K'), + Tmax = (1300, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + shortDesc = u"""Duran et al. [165] Ab initio.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 413, - label = "Cd/NonDe/OneDe_Cd/H2;H_rad", + index = 3052, + label = "Ct-H_Ct-H;OJ_pri", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (8200000000000.0, 'cm^3/(mol*s)'), + A = (605000000000.0, 'cm^3/(mol*s)', '*|/', 10), n = 0, alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (0.46, 'kcal/mol'), + Tmin = (298, 'K'), + Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 414, - label = "Ct/OneDe_Ct/H;H_rad", + index = 3053, + label = "Ct-H_Ct-H;OJ_pri", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 H 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (22500000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (76000000.0, 'cm^3/(mol*s)'), + n = 1.7, alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (1, 'kcal/mol'), + Tmin = (250, 'K'), + Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + shortDesc = u"""Miller et al. [166] Transition state theory.""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 415, - label = "Ct/OneDe_Ct/H;H_rad", + index = 3054, + label = "Ct-H_Ct-H;OJ_sec", group1 = """ -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 H 0 {2,S} +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 O 1 {2,S} +2 R!H 0 {1,S} """, kinetics = ArrheniusEP( - A = (99900000000000.0, 'cm^3/(mol*s)'), + A = (520000000000.0, 'cm^3/(mol*s)'), n = 0, alpha = 0, - E0 = (6, 'kcal/mol'), + E0 = (7.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment.""", + rank = 4, + shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to C2H2 (NIST)""", longDesc = u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 416, - label = "Cd/H2_Cd/H2;Cd_pri_rad-Cdd/Cd", + index = 3055, + label = "Cds-HH_Cds-HH;CdsJ=Cdd", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -5319,10 +91377,10 @@ """, group2 = """ -1 *3 Cd 1 {2,D} {3,S} -2 Cdd 0 {1,D} {4,D} -3 H 0 {1,S} -4 Cd 0 {2,D} +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,D} +3 R 0 {1,S} +4 R 0 {2,D} """, kinetics = ArrheniusEP( A = (149.03, 'cm^3/(mol*s)'), @@ -5332,33 +91390,28 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep CBS-QB3 calculations""", longDesc = u""" -Sandeep CBS-QB3 calculations + """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 417, - label = "CO/H/NonDe_O;O_rad/NonDeO", + index = 3056, + label = "CO/H/Nd_O;OJ-Os", group1 = """ -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (0.04245, 'cm^3/(mol*s)'), @@ -5368,33 +91421,28 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 418, - label = "CO/NonDe2_O;O_rad/NonDeO", + index = 3057, + label = "CO/Nd2_O;OJ-Os", group1 = """ -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (0.04245, 'cm^3/(mol*s)'), @@ -5404,22 +91452,17 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 419, - label = "CO/H2_O;O_rad/NonDeO", + index = 3058, + label = "CO/H2_O;OJ-Os", group1 = """ 1 *1 CO 0 {2,D} {3,S} {4,S} @@ -5430,7 +91473,7 @@ group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (0.04245, 'cm^3/(mol*s)'), @@ -5440,33 +91483,28 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 420, - label = "CO/NonDe2_O;O_rad/NonDeO", + index = 3059, + label = "CO/Nd2_O;OJ-Os", group1 = """ -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (0.04245, 'cm^3/(mol*s)'), @@ -5476,22 +91514,17 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 421, - label = "Cd/H2_Cd/H2;O_rad/NonDeO", + index = 3060, + label = "Cds-HH_Cds-HH;OJ-Os", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -5504,7 +91537,7 @@ group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (35.6, 'cm^3/(mol*s)'), @@ -5514,35 +91547,30 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 422, - label = "Cd/H2_Cd/H/NonDe;O_rad/NonDeO", + index = 3061, + label = "Cds-HH_Cds-CsH;OJ-Os", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (791, 'cm^3/(mol*s)'), @@ -5552,35 +91580,30 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 423, - label = "Cd/H2_Cd/NonDe2;O_rad/NonDeO", + index = 3062, + label = "Cds-HH_Cds-CsCs;OJ-Os", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (1350, 'cm^3/(mol*s)'), @@ -5590,35 +91613,30 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 424, - label = "Cd/H/NonDe_Cd/H2;O_rad/NonDeO", + index = 3063, + label = "Cds-CsH_Cds-HH;OJ-Os", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (10.6, 'cm^3/(mol*s)'), @@ -5628,35 +91646,30 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 425, - label = "Cd/H/NonDe_Cd/H/NonDe;O_rad/NonDeO", + index = 3064, + label = "Cds-CsH_Cds-CsH;OJ-Os", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (46.2, 'cm^3/(mol*s)'), @@ -5666,35 +91679,30 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", rank = 2, - shortDesc = u"""ss , CBS-QB3 calculations, with hindered rotor treatment.""", + shortDesc = u"""ss, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 426, - label = "Cd/H/NonDe_Cd/NonDe2;O_rad/NonDeO", + index = 3065, + label = "Cds-CsH_Cds-CsCs;OJ-Os", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (186, 'cm^3/(mol*s)'), @@ -5704,35 +91712,30 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 427, - label = "Cd/NonDe2_Cd/H2;O_rad/NonDeO", + index = 3066, + label = "Cds-CsCs_Cds-HH;OJ-Os", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (0.337, 'cm^3/(mol*s)'), @@ -5742,35 +91745,30 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 428, - label = "Cd/NonDe2_Cd/H/NonDe;O_rad/NonDeO", + index = 3067, + label = "Cds-CsCs_Cds-CsH;OJ-Os", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (0.172, 'cm^3/(mol*s)'), @@ -5780,35 +91778,30 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 429, - label = "Cd/NonDe2_Cd/NonDe2;O_rad/NonDeO", + index = 3068, + label = "Cds-CsCs_Cds-CsCs;OJ-Os", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 Os 0 {1,S} """, kinetics = ArrheniusEP( A = (1.69, 'cm^3/(mol*s)'), @@ -5818,1039 +91811,920 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 421, - label = "Cd/H2_Cd/H2;O_rad/NonDeO", + index = 3069, + label = "Cds-HH_Cds-CsH;OJ_pri", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} 4 H 0 {1,S} -5 H 0 {2,S} +5 Cs 0 {2,S} 6 H 0 {2,S} """, group2 = """ 1 *3 O 1 {2,S} -2 O 0 {1,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (35.6, 'cm^3/(mol*s)'), - n = 3.22, + A = (41500000000.0, 'cm^3/(mol*s)'), + n = 0.68, alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), + E0 = (-1.945, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", + rank = 3, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 422, - label = "Cd/H2_Cd/H/NonDe;O_rad/NonDeO", + index = 3070, + label = "Cds-HH_Cds-Cs\Os/H;CsJ-HHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} {7,S} +6 H 0 {2,S} +7 Os 0 {5,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (791, 'cm^3/(mol*s)'), - n = 2.78, + A = (532000, 'cm^3/(mol*s)'), + n = 1.85, alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), + E0 = (5.71, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", + rank = 3, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 423, - label = "Cd/H2_Cd/NonDe2;O_rad/NonDeO", + index = 3071, + label = "Cds-HH_Cds-OsH;CsJ-CsHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1350, 'cm^3/(mol*s)'), - n = 2.67, + A = (1071, 'cm^3/(mol*s)'), + n = 2.72, alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), + E0 = (8.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", + rank = 3, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 424, - label = "Cd/H/NonDe_Cd/H2;O_rad/NonDeO", + index = 3072, + label = "Cds-HH_Cds-CsH;CsJ-OsHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Os 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (10.6, 'cm^3/(mol*s)'), - n = 3.29, + A = (1381000.0, 'cm^3/(mol*s)'), + n = 1.76, alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), + E0 = (8.87, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", + rank = 3, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 425, - label = "Cd/H/NonDe_Cd/H/NonDe;O_rad/NonDeO", + index = 3073, + label = "CO/H2_O;CsJ-CsHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (46.2, 'cm^3/(mol*s)'), - n = 3.09, + A = (120.1, 'cm^3/(mol*s)'), + n = 2.8, alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), + E0 = (1.79, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""ss , CBS-QB3 calculations, with hindered rotor treatment.""", + rank = 3, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 426, - label = "Cd/H/NonDe_Cd/NonDe2;O_rad/NonDeO", + index = 3074, + label = "CO/H/Nd_O;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (186, 'cm^3/(mol*s)'), - n = 2.95, + A = (9600000000.0, 'cm^3/(mol*s)'), + n = 0.935, alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), + E0 = (4.17, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", + rank = 3, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 427, - label = "Cd/NonDe2_Cd/H2;O_rad/NonDeO", + index = 3077, + label = "Cds-OsH_Sd;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Os 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (0.337, 'cm^3/(mol*s)'), - n = 3.67, + A = (645000000.0, 'cm^3/(mol*s)'), + n = 1.4, alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), + E0 = (2.89, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", + rank = 3, + shortDesc = u"""CAC CBS-QB3 1DHR""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 428, - label = "Cd/NonDe2_Cd/H/NonDe;O_rad/NonDeO", + index = 3078, + label = "Cds-OsH_Sd;CsJ-HHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Os 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (0.172, 'cm^3/(mol*s)'), - n = 3.7, + A = (172000, 'cm^3/(mol*s)'), + n = 1.68, alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), + E0 = (5.37, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", + rank = 3, + shortDesc = u"""CAC CBS-QB3 1DHR""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 429, - label = "Cd/NonDe2_Cd/NonDe2;O_rad/NonDeO", + index = 3079, + label = "Cds-OsH_Sd;CsJ-CsHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O,S} 0 {1,S} -4 {Cs,O,S} 0 {1,S} -5 {Cs,O,S} 0 {2,S} -6 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Os 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 O 1 {2,S} -2 O 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1.69, 'cm^3/(mol*s)'), - n = 3.44, + A = (774, 'cm^3/(mol*s)'), + n = 2.56, alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), + E0 = (3.56, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 2, - shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", + rank = 3, + shortDesc = u"""CAC CBS-QB3 1dHR""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2498, - label = "CS/H2_S;H_rad", + index = 3080, + label = "C=S_O;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Od 0 {1,D} +3 S 0 {1,D} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (462000000.0, 'cm^3/(mol*s)'), - n = 1.7, + A = (567000000.0, 'cm^3/(mol*s)'), + n = 1.75, alpha = 0, - E0 = (0.6, 'kcal/mol'), + E0 = (8.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""CAC CBS-QB3""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2499, - label = "CS/H2_S;C_methyl", + index = 3081, + label = "Sd_Cds-CsH;CsJ-CsHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (11500, 'cm^3/(mol*s)'), - n = 2.8, + A = (169, 'cm^3/(mol*s)'), + n = 3, alpha = 0, - E0 = (-0.2, 'kcal/mol'), + E0 = (-1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""based on 2523""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2500, - label = "CS/H2_S;C_rad/H2/Cs", + index = 3082, + label = "Cds-CsH_Sd;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Sd 0 {1,D} -3 H 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (557, 'cm^3/(mol*s)'), - n = 2.9, + A = (1700000000.0, 'cm^3/(mol*s)'), + n = 1.36, alpha = 0, - E0 = (-2.2, 'kcal/mol'), + E0 = (1.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2501, - label = "CS/H2_S;C_rad/H/NonDeC", + index = 3083, + label = "Cds-CsH_Sd;CsJ-SsCsH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Sd 0 {1,D} -3 H 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 Ss 0 {1,S} 3 Cs 0 {1,S} -4 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (178, 'cm^3/(mol*s)'), - n = 2.9, + A = (3.52, 'cm^3/(mol*s)'), + n = 3.09, alpha = 0, - E0 = (-4, 'kcal/mol'), + E0 = (-1.83, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2502, - label = "CS/H2_S;C_rad/Cs3", + index = 3084, + label = "Cds-OsH_Sd;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Sd 0 {1,D} -3 H 0 {1,S} +3 Os 0 {1,S} 4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (120, 'cm^3/(mol*s)'), - n = 3, + A = (645000000.0, 'cm^3/(mol*s)'), + n = 1.4, alpha = 0, - E0 = (-5.2, 'kcal/mol'), + E0 = (2.89, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2511, - label = "CS/H2_S;S_pri_rad", + index = 3085, + label = "Cds-OsH_Sd;CsJ-HHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Sd 0 {1,D} -3 H 0 {1,S} +3 Os 0 {1,S} 4 H 0 {1,S} """, group2 = """ -1 *3 Ss 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (29200, 'cm^3/(mol*s)'), - n = 2.5, + A = (172000, 'cm^3/(mol*s)'), + n = 1.68, alpha = 0, - E0 = (-1.4, 'kcal/mol'), + E0 = (5.37, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2512, - label = "CS/H2_S;S_rad/NonDeC", + index = 3086, + label = "Cds-OsH_Sd;CsJ-CsHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Sd 0 {1,D} -3 H 0 {1,S} +3 Os 0 {1,S} 4 H 0 {1,S} """, group2 = """ -1 *3 Ss 1 {2,S} +1 *3 C 1 {2,S} {3,S} {4,S} 2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (858, 'cm^3/(mol*s)'), - n = 2.9, + A = (774, 'cm^3/(mol*s)'), + n = 2.56, alpha = 0, - E0 = (-0.9, 'kcal/mol'), + E0 = (3.56, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2516, - label = "CS/H2_S;S_rad/NonDeS", + index = 3087, + label = "Sd_Cds-CsH;CsJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 H 0 {2,S} """, group2 = """ -1 *3 Ss 1 {2,S} -2 Ss 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} """, kinetics = ArrheniusEP( - A = (31.9, 'cm^3/(mol*s)'), - n = 3, + A = (3910000.0, 'cm^3/(mol*s)'), + n = 1.66, alpha = 0, - E0 = (3, 'kcal/mol'), + E0 = (-0.87, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2517, - label = "CS/H/OneDe_S;C_methyl", + index = 3088, + label = "C=S_O;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Od 0 {1,D} +3 S 0 {1,D} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (1, 'cm^3/(mol*s)'), - n = 2.8, + A = (567000000.0, 'cm^3/(mol*s)'), + n = 1.75, alpha = 0, - E0 = (1.5, 'kcal/mol'), + E0 = (8.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2518, - label = "CS/TwoDe_S;C_methyl", + index = 3089, + label = "C=S_O;CsJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 {Cd,Ct,Cb,CO,CS} 0 {1,S} -4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Od 0 {1,D} +3 S 0 {1,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} """, kinetics = ArrheniusEP( - A = (1, 'cm^3/(mol*s)'), - n = 2.7, + A = (603000, 'cm^3/(mol*s)'), + n = 1.83, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (11.84, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2519, - label = "CS/H/Os_S;H_rad", + index = 3090, + label = "Cds-CsH_Sd;CsJ-CsHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 O 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (645000000.0, 'cm^3/(mol*s)'), - n = 1.4, + A = (1800, 'cm^3/(mol*s)'), + n = 2.47, alpha = 0, - E0 = (2.89, 'kcal/mol'), + E0 = (0.61, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""CAC CBS-QB3 1DHR""", + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2520, - label = "CS/H/Os_S;C_methyl", + index = 3091, + label = "Cds-CsH_Sd;CsJ-CsCsH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 O 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (172000, 'cm^3/(mol*s)'), - n = 1.68, + A = (17.9, 'cm^3/(mol*s)'), + n = 2.9, alpha = 0, - E0 = (5.37, 'kcal/mol'), + E0 = (-1.43, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""CAC CBS-QB3 1DHR""", + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2521, - label = "Sd_Cds/H2;H_rad", + index = 3092, + label = "Cds-CsH_Sd;SsJ-H", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cs 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 H 1 +1 *3 Ss 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (950000000.0, 'cm^3/(mol*s)'), - n = 1.7, + A = (11800000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (-0.7, 'kcal/mol'), + E0 = (-1.36, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (700, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AA calcs""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2522, - label = "Sd_Cds/H2;C_methyl", + index = 3093, + label = "Cds-CsH_Sd;SsJ-H", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cs 0 {1,S} +4 H 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 Ss 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (3760, 'cm^3/(mol*s)'), - n = 2.9, + A = (246000000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), + E0 = (2.93, 'kcal/mol'), + Tmin = (701, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AA calcs""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2523, - label = "Sd_Cds/H2;C_rad/H2/Cs", + index = 3094, + label = "Cds-SsH_Sd;CsJ-CsCsH", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ss 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (169, 'cm^3/(mol*s)'), - n = 3, + A = (195000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (-1, 'kcal/mol'), + E0 = (4.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AA calcs""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2524, - label = "Sd_Cds/H2;C_rad/H/NonDeC", + index = 3095, + label = "Cds-SsCs_Sd;HJ", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ss 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (64.4, 'cm^3/(mol*s)'), - n = 3, + A = (16200000000000.0, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (-2.4, 'kcal/mol'), + E0 = (4.97, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AA calcs""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2525, - label = "Sd_Cds/H2;C_rad/Cs3", + index = 3096, + label = "Cdd-Sd_Sd;HJ", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Sd 0 {1,D} +3 Sd 0 {1,D} +""", + group2 = +""" +1 *3 H 1 +""", + kinetics = ArrheniusEP( + A = (387000000.0, 'cm^3/(mol*s)'), + n = 1.89, + alpha = 0, + E0 = (7.72, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 3, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" + +""", +) + +entry( + index = 3097, + label = "Cdd-Sd_Sd;CsJ-CsHH", + group1 = +""" +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Sd 0 {1,D} +3 Sd 0 {1,D} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} 2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (36.2, 'cm^3/(mol*s)'), - n = 3.1, + A = (359, 'cm^3/(mol*s)'), + n = 2.94, alpha = 0, - E0 = (-3.2, 'kcal/mol'), + E0 = (8.96, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2526, - label = "Sd_Cds/H/NonDe;C_rad/H2/Cs", + index = 3098, + label = "Sd_Cds-OsCs;HJ", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O,S} 0 {2,S} -4 H 0 {2,S} +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Os 0 {2,S} +4 Cs 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (169, 'cm^3/(mol*s)'), - n = 3, + A = (554000000.0, 'cm^3/(mol*s)'), + n = 1.24, alpha = 0, - E0 = (-1, 'kcal/mol'), + E0 = (-0.35, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""based on 2523""", + rank = 3, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2534, - label = "Sd_Cds/H2;S_pri_rad", + index = 3099, + label = "Cds-OsH_Cds-CsH;SsJ-H", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ @@ -6858,255 +92732,219 @@ 2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (14400, 'cm^3/(mol*s)'), - n = 2.6, + A = (21000, 'cm^3/(mol*s)'), + n = 2.39, alpha = 0, - E0 = (-6, 'kcal/mol'), + E0 = (-5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + rank = 3, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2535, - label = "Sd_Cds/H2;S_rad/NonDeC", + index = 3100, + label = "Cds-HH_Cds-HH;O_atom_triplet", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 Ss 1 {2,S} -2 Cs 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (382, 'cm^3/(mol*s)'), - n = 3, + A = (44200000.0, 'cm^3/(mol*s)'), + n = 1.55, alpha = 0, - E0 = (-3.4, 'kcal/mol'), + E0 = (-0.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2539, - label = "Sd_Cds/H2;S_rad/NonDeS", + index = 3101, + label = "Cds-CsH_Cds-HH;O_atom_triplet", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 Ss 1 {2,S} -2 Ss 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (13.4, 'cm^3/(mol*s)'), - n = 3.3, + A = (41700000.0, 'cm^3/(mol*s)'), + n = 1.64, alpha = 0, - E0 = (1.5, 'kcal/mol'), + E0 = (-1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2540, - label = "Sd_Cds/H/NonDe;C_methyl", + index = 3102, + label = "Cds-HH_Cds-CsH;O_atom_triplet", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O,S} 0 {2,S} -4 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 2T """, kinetics = ArrheniusEP( - A = (5360, 'cm^3/(mol*s)'), - n = 2.8, + A = (106000000.0, 'cm^3/(mol*s)'), + n = 1.58, alpha = 0, - E0 = (1.7, 'kcal/mol'), + E0 = (-2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2541, - label = "Sd_Cds/NonDe2;C_methyl", + index = 3103, + label = "Cds-HH_Cds-HH;O2b", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O,S} 0 {2,S} -4 {Cs,O,S} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (5290, 'cm^3/(mol*s)'), - n = 2.7, + A = (111, 'cm^3/(mol*s)'), + n = 2.9, alpha = 0, - E0 = (2.1, 'kcal/mol'), + E0 = (31.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2542, - label = "Sd_Cds/H/Cd;C_methyl", + index = 3104, + label = "Cds-CsH_Cds-HH;O2b", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {5,D} -4 H 0 {2,S} -5 C 0 {3,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (1650, 'cm^3/(mol*s)'), - n = 3.2, + A = (44.2, 'cm^3/(mol*s)'), + n = 3.08, alpha = 0, - E0 = (1, 'kcal/mol'), + E0 = (30.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2543, - label = "Sd_Cds/NonDe/Cd;C_methyl", + index = 3105, + label = "Cds-HH_Cds-CsH;O2b", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cd 0 {2,S} {5,D} -4 {Cs,O,S} 0 {2,S} -5 C 0 {3,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (1680, 'cm^3/(mol*s)'), - n = 3.1, + A = (276, 'cm^3/(mol*s)'), + n = 2.78, alpha = 0, - E0 = (1, 'kcal/mol'), + E0 = (29.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2544, - label = "Cd/H2_Cd/H2;S_pri_rad", + index = 3106, + label = "Cds-HH_Cds-CdH;O2b", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -7114,843 +92952,754 @@ 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} -6 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} """, group2 = """ -1 *3 Ss 1 {2,S} -2 H 0 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} """, kinetics = ArrheniusEP( - A = (4980, 'cm^3/(mol*s)'), - n = 2.7, + A = (130, 'cm^3/(mol*s)'), + n = 3.01, alpha = 0, - E0 = (-0.8, 'kcal/mol'), + E0 = (23.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2545, - label = "Cd/H2_Cd/H2;S_rad/NonDeC", + index = 3107, + label = "Cds-OJH_Cds-HH;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} +3 O 1 {1,S} 4 H 0 {1,S} 5 H 0 {2,S} 6 H 0 {2,S} """, group2 = """ -1 *3 Ss 1 {2,S} -2 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (73.9, 'cm^3/(mol*s)'), - n = 3.1, + A = (6500000.0, 'cm^3/(mol*s)'), + n = 1.86, alpha = 0, - E0 = (1.3, 'kcal/mol'), + E0 = (6.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2549, - label = "Cd/H2_Cd/H2;S_rad/NonDeS", + index = 3108, + label = "Cds-OJH_Cds-CsH;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} 2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} +3 O 1 {1,S} 4 H 0 {1,S} -5 H 0 {2,S} +5 Cs 0 {2,S} 6 H 0 {2,S} """, group2 = """ -1 *3 Ss 1 {2,S} -2 Ss 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (4.21, 'cm^3/(mol*s)'), - n = 3.3, + A = (10800000.0, 'cm^3/(mol*s)'), + n = 1.84, alpha = 0, E0 = (7.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, - shortDesc = u"""Aäron Vandeputte GAVs""", + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2601, - label = "CS/H/Cs_S;H_rad", + index = 3109, + label = "Cds-OJH_Cds-HH;CsJ-HHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 Cs 0 {1,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 H 1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (1700000000.0, 'cm^3/(mol*s)'), - n = 1.36, + A = (335, 'cm^3/(mol*s)'), + n = 2.68, alpha = 0, - E0 = (1.1, 'kcal/mol'), + E0 = (9.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + rank = 4, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2602, - label = "CS/H/Cs_S;C_rad/H/CsS", + index = 3113, + label = "Cds-HH_Cds-Cs\H3/H;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 Cs 0 {1,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} {7,S} {8,S} {9,S} +6 H 0 {2,S} +7 H 0 {5,S} +8 H 0 {5,S} +9 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 S 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (3.52, 'cm^3/(mol*s)'), - n = 3.09, + A = (1840000000.0, 'cm^3/(mol*s)'), + n = 1.553, alpha = 0, - E0 = (-1.83, 'kcal/mol'), + E0 = (1.57, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + rank = 2, + shortDesc = u"""CCSD(T)/cc-pVTZ""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2603, - label = "CS/H/Os_S;H_rad", + index = 3114, + label = "Cds-CsH_Cds-HH;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 O 0 {1,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (645000000.0, 'cm^3/(mol*s)'), - n = 1.4, + A = (117000000.0, 'cm^3/(mol*s)'), + n = 1.68, alpha = 0, - E0 = (2.89, 'kcal/mol'), + E0 = (2.03, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + rank = 2, + shortDesc = u"""CCSD(T)/cc-pVTZ""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2604, - label = "CS/H/Os_S;C_methyl", + index = 3115, + label = "Cds-HH_Cds-Cs\H3/H;CsJ-OsHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 O 0 {1,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} {7,S} {8,S} {9,S} +6 H 0 {2,S} +7 H 0 {5,S} +8 H 0 {5,S} +9 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Os 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (172000, 'cm^3/(mol*s)'), - n = 1.68, + A = (2550, 'cm^3/(mol*s)'), + n = 2.562, alpha = 0, - E0 = (5.37, 'kcal/mol'), + E0 = (5.04, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + rank = 5, + shortDesc = u"""same as 3108""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2605, - label = "CS/H/Os_S;C_rad/H2/Cs", + index = 3116, + label = "Cds-HH_Cds-OsH;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 O 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (774, 'cm^3/(mol*s)'), - n = 2.56, + A = (6670000000000.0, 'cm^3/(mol*s)'), + n = 0.1, alpha = 0, - E0 = (3.56, 'kcal/mol'), + E0 = (1.544, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + rank = 2, + shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2606, - label = "Sd_Cds/H/NonDe;Cs_rad", + index = 3117, + label = "CO/H2_O;CsJ-HHH", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O,S} 0 {2,S} -4 H 0 {2,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (3910000.0, 'cm^3/(mol*s)'), - n = 1.66, + A = (216, 'cm^3/(mol*s)'), + n = 2.97, alpha = 0, - E0 = (-0.87, 'kcal/mol'), + E0 = (3.8, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + rank = 2, + shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2607, - label = "CS_O;H_rad", + index = 3118, + label = "Od_Cd-CsH;HJ", group1 = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Sd 0 {1,D} -3 Od 0 {1,D} +1 *1 Od 0 {2,D} +2 *2 CO 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 H 0 {2,S} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (567000000.0, 'cm^3/(mol*s)'), - n = 1.75, + A = (4000000000.0, 'cm^3/(mol*s)'), + n = 1.39, alpha = 0, - E0 = (8.6, 'kcal/mol'), + E0 = (8.577, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + rank = 2, + shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2608, - label = "CS_O;Cs_rad", + index = 3119, + label = "Cds-HH_Cds-Cs\H3/H;OJ_pri", group1 = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Sd 0 {1,D} -3 Od 0 {1,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} {7,S} {8,S} {9,S} +6 H 0 {2,S} +7 H 0 {5,S} +8 H 0 {5,S} +9 H 0 {5,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *3 O 1 {2,S} +2 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (603000, 'cm^3/(mol*s)'), - n = 1.83, + A = (2310000.0, 'cm^3/(mol*s)'), + n = 1.76, alpha = 0, - E0 = (11.84, 'kcal/mol'), + E0 = (-2.45, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + shortDesc = u"""SSM calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2609, - label = "CS/H/Cs_S;C_rad/H2/Cs", + index = 3120, + label = "Cds-OsH_Cds-CsH;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 Cs 0 {1,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (1800, 'cm^3/(mol*s)'), - n = 2.47, + A = (21820000000.0, 'cm^3/(mol*s)'), + n = 0.859, alpha = 0, - E0 = (0.61, 'kcal/mol'), + E0 = (1.618, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + shortDesc = u"""SSM calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2610, - label = "CS/H/Cs_S;C_rad/H/NonDeC", + index = 3121, + label = "Cds-HH_Cds-CsH;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (17.9, 'cm^3/(mol*s)'), - n = 2.9, + A = (501400000.0, 'cm^3/(mol*s)'), + n = 1.733, alpha = 0, - E0 = (-1.43, 'kcal/mol'), + E0 = (0.76, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + shortDesc = u"""SSM calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2611, - label = "CS/H/Cs_S;S_pri_rad", + index = 3122, + label = "Cds-HH_Cds-Cs\Os/H;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} {7,S} +6 H 0 {2,S} +7 Os 0 {5,S} """, group2 = """ -1 *3 Ss 1 {2,S} -2 H 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (11800000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (501400000.0, 'cm^3/(mol*s)'), + n = 1.733, alpha = 0, - E0 = (-1.36, 'kcal/mol'), + E0 = (0.76, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (700, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""AA calcs""", + rank = 3, + shortDesc = u"""SSM calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2612, - label = "CS/H/Cs_S;S_pri_rad", + index = 3123, + label = "Cds-CsH_Cds-OsH;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 H 0 {1,S} -4 Cs 0 {1,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 Ss 1 {2,S} -2 H 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (246000000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (372000000.0, 'cm^3/(mol*s)'), + n = 1.477, alpha = 0, - E0 = (2.93, 'kcal/mol'), - Tmin = (701, 'K'), - Tmax = (1500, 'K'), + E0 = (1.61, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""AA calcs""", + rank = 3, + shortDesc = u"""SSM calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2613, - label = "CS/H/Ss_S;C_rad/H/NonDeC", + index = 3124, + label = "Cds-HH_Cds-OsH;CsJ-HHH", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} +2 *2 Cd 0 {1,D} {5,S} {6,S} 3 H 0 {1,S} -4 S 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (195000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (41670, 'cm^3/(mol*s)'), + n = 2.299, alpha = 0, - E0 = (4.2, 'kcal/mol'), + E0 = (6.83, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""AA calcs""", + rank = 3, + shortDesc = u"""SSM calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2614, - label = "CS/CsSs_S;H_rad", + index = 3125, + label = "Od_Cd;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} -3 Cs 0 {1,S} -4 S 0 {1,S} +1 *1 Od 0 {2,D} +2 *2 C 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (16200000000000.0, 'cm^3/(mol*s)'), - n = 0, + A = (386700, 'cm^3/(mol*s)'), + n = 2.941, alpha = 0, - E0 = (4.97, 'kcal/mol'), + E0 = (8.52, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", - rank = 4, - shortDesc = u"""AA calcs""", + rank = 5, + shortDesc = u"""SSM calc CBS-QB3 1dhr, gave parent same value as one of the children""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2615, - label = "CS2;H_rad", + index = 3126, + label = "Od_Cd-CsH;HJ", group1 = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Sd 0 {1,D} -3 Sd 0 {1,D} +1 *1 Od 0 {2,D} +2 *2 CO 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 H 0 {2,S} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (387000000.0, 'cm^3/(mol*s)'), - n = 1.89, + A = (386700, 'cm^3/(mol*s)'), + n = 2.941, alpha = 0, - E0 = (7.72, 'kcal/mol'), + E0 = (8.52, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + shortDesc = u"""SSM calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2616, - label = "CS2;C_rad/H2/Cs", + index = 3127, + label = "Cds-HH_Cds-HH;CsJ-OsHH", group1 = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Sd 0 {1,D} -3 Sd 0 {1,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} """, group2 = """ 1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} +2 Os 0 {1,S} 3 H 0 {1,S} -4 Cs 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (359, 'cm^3/(mol*s)'), - n = 2.94, + A = (2550, 'cm^3/(mol*s)'), + n = 2.562, alpha = 0, - E0 = (8.96, 'kcal/mol'), + E0 = (5.04, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + shortDesc = u"""SSM calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2617, - label = "Sd_Cds/CsO;H_rad", + index = 3128, + label = "Cds-Cs\Os/H_Cds-HH;HJ", group1 = """ -1 *1 Sd 0 {2,D} -2 *2 Cd 0 {1,D} {3,S} {4,S} -3 Cs 0 {2,S} -4 O 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Os 0 {3,S} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (554000000.0, 'cm^3/(mol*s)'), - n = 1.24, + A = (173000000.0, 'cm^3/(mol*s)'), + n = 1.583, alpha = 0, - E0 = (-0.35, 'kcal/mol'), + E0 = (1.81, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + shortDesc = u"""SSM calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 2618, - label = "Cd/H/Os_Cd/H/Cs;S_pri_rad", + index = 3129, + label = "CO/H2_O;CsJ-CsHH", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} 3 H 0 {1,S} -4 O 0 {1,S} -5 H 0 {2,S} -6 Cs 0 {2,S} +4 H 0 {1,S} """, group2 = """ -1 *3 Ss 1 {2,S} -2 H 0 {1,S} +1 *3 C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (21000, 'cm^3/(mol*s)'), - n = 2.39, + A = (0.0034, 'cm^3/(mol*s)'), + n = 2.48, alpha = 0, - E0 = (-5, 'kcal/mol'), + E0 = (2.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + shortDesc = u"""SSM calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 3000, - label = "CS/H/Os_S;C_rad/H2/Cs", + index = 3130, + label = "CO/H/Cs;HJ", group1 = """ -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Sd 0 {1,D} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} 3 H 0 {1,S} -4 O 0 {1,S} +4 Cs 0 {1,S} """, group2 = """ -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *3 H 1 """, kinetics = ArrheniusEP( - A = (774, 'cm^3/(mol*s)'), - n = 2.56, + A = (8, 'cm^3/(mol*s)'), + n = 2.41, alpha = 0, - E0 = (3.56, 'kcal/mol'), + E0 = (4.5, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""CAC CBS-QB3 1dHR""", + shortDesc = u"""SSM calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( - index = 3001, - label = "CS_O;H_rad", + index = 3131, + label = "CO/H2_O;HJ", group1 = """ -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Sd 0 {1,D} -3 Od 0 {1,D} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} """, group2 = """ 1 *3 H 1 """, kinetics = ArrheniusEP( - A = (567000000.0, 'cm^3/(mol*s)'), - n = 1.75, + A = (810000000000.0, 'cm^3/(mol*s)'), + n = 0.37, alpha = 0, - E0 = (8.6, 'kcal/mol'), + E0 = (5.19, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""CAC CBS-QB3""", + shortDesc = u"""High-P Limit from EFRC Mechanism""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) + entry( - index = 3002, - label = "N3t_N3t-CH2_triplet", + index = 3200, + label = "N3t_N3t;CH2_triplet", group1 = """ 1 *1 N3t 0 {2,T} @@ -7970,22 +93719,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH2 + N2 = CH2NN (B&D #22a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( - index = 3003, - label = "N3t_N3t-CH_quartet", + index = 3201, + label = "N3t_N3t;CH_quartet", group1 = """ 1 *1 N3t 0 {2,T} @@ -7993,7 +93737,7 @@ """, group2 = """ -1 *3 Cs 3 {2,S} +1 *3 Cs 3Q {2,S} 2 H 0 {1,S} """, kinetics = ArrheniusEP( @@ -8004,22 +93748,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: CH + N2 = HCNN (B&D #24a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( - index = 3004, - label = "N3d/H_N3d/H-H_rad", + index = 3202, + label = "N3d-H_N3d-H;HJ", group1 = """ 1 *1 N3d 0 {2,D} {3,S} @@ -8039,22 +93778,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: N2H2 + H = N2H3 (B&D #31a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( - index = 3005, - label = "Ct/H_N3t-O_pri_rad", + index = 3203, + label = "Ct-H_N3t;OJ_pri", group1 = """ 1 *1 Ct 0 {2,T} {3,S} @@ -8074,22 +93808,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HCN + OH = NCHOH (B&D #42b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( - index = 3006, - label = "Ct/H_N3t-H_rad", + index = 3204, + label = "Ct-H_N3t;HJ", group1 = """ 1 *1 Ct 0 {2,T} {3,S} @@ -8108,22 +93837,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HCN + H = H2CN (B&D #45a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( - index = 3007, - label = "N3t_Ct/H-H_rad", + index = 3205, + label = "N3t_Ct-H;HJ", group1 = """ 1 *1 N3t 0 {2,T} @@ -8142,22 +93866,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HCN + H = HCNH (B&D #46) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( - index = 3008, - label = "Cds/H2_N3d-H_rad", + index = 3206, + label = "Cds-HH_N3d;HJ", group1 = """ 1 *1 Cd 0 {2,D} {3,S} {4,S} @@ -8177,22 +93896,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + H = CH3NH (B&D #49a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( - index = 3009, - label = "N3d/H_Cds/H2-H_rad", + index = 3207, + label = "N3d-H_Cds-HH;HJ", group1 = """ 1 *1 N3d 0 {2,D} {5,S} @@ -8213,22 +93927,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + H = CH2NH2 (B&D #50) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) entry( - index = 3010, - label = "N3t_Ct/H-O_atom_triplet", + index = 3208, + label = "N3t_Ct-H;O_atom_triplet", group1 = """ 1 *1 N3t 0 {2,T} @@ -8247,16 +93956,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"Added by Beat Buesser", longDesc = u""" Added by Beat Buesser, value for reaction: HCN + O = HCNO (B&D #54) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, - history = [ - (""), - ], ) diff --git a/input/kinetics/families/R_Addition_MultipleBond/training.py b/input/kinetics/families/R_Addition_MultipleBond/training.py index 229469c16c..a31772c8d6 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training.py @@ -7,52 +7,50 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - entry( index = 1, reactant1 = """ -1 *1 C 0 {2,T} {3,S} -2 *2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 *1 C 0 0 {2,T} {3,S} +2 *2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 0 {4,S} {8,S} {9,S} {10,S} -3 C 0 {4,S} {11,S} {12,S} {13,S} -4 *3 C 1 {1,S} {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 *3 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ -1 *3 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 *1 C 0 {1,S} {6,D} {16,S} -6 *2 C 1 {5,D} {17,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} +1 *3 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 *1 C 0 0 {1,S} {6,D} {16,S} +6 *2 C 1 0 {5,D} {17,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, degeneracy = 2, kinetics = Arrhenius( @@ -64,8 +62,6 @@ Tmax = (493,"K"), ), reference = Article(authors=["Garcia Dominguez, J.A.", "Trotman-Dickenson, A.F."], title=u'The reactions of alkyl radicals. Part IX. The addition of methyl, ethyl, isopropyl, and t-butyl radicals to acetylene and the isomerization of alkenyl radicals', journal="J. Chem. Soc.", pages="""940-944""", year="1962", url="http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:1"), - referenceType = "", - shortDesc = u"""Dominguez et al. (1962). Data derived from fitting a complex mechanism.""", longDesc = u""" Dominguez et al. Data derived from fitting to a complex mechanism. @@ -75,9 +71,6 @@ Was in the rules database with rank=4. Richard moved to the training database and checked with NIST database. NIST squib: 1962GAR/TRO940-944 A=5.01e+10 cm^3/(mol*s) is the full rate; NB the degeneracy=2 so the per-site rate is half this. """, - history = [ - ("2011-08-09","Richard West ","action","""New entry. Moved from rules to training, cross-referenced with NIST and PrIMe."""), - ], ) entry( @@ -85,30 +78,30 @@ reactant1 = """ hydroperoxyl-vinoxy -1 *1 C 0 {2,S} {3,S} {5,D} -2 *2 C 1 {1,S} {6,S} {7,S} -3 *3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 O 0 {1,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 *1 C 0 0 {2,S} {3,S} {5,D} +2 *2 C 1 0 {1,S} {6,S} {7,S} +3 *3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 O 0 2 {1,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product1 = """ ketene -1 *2 C 0 {2,D} {4,S} {5,S} -2 *1 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 *2 C 0 0 {2,D} {4,S} {5,S} +2 *1 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 *3 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( diff --git a/input/kinetics/families/R_Recombination/NIST.py b/input/kinetics/families/R_Recombination/NIST.py index f030186ab3..2d95a2a1a0 100644 --- a/input/kinetics/families/R_Recombination/NIST.py +++ b/input/kinetics/families/R_Recombination/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "1950DIN/LER1632-1637:1", @@ -52,9 +50,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Wed Aug 01 11:16:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1950DIN/LER1632-1637:1"""), - ], ) entry( @@ -103,9 +98,6 @@ u""" PrIMe Reaction: r00010887 """, - history = [ - ("Thu Jul 12 16:20:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991FOR3612-3620:3"""), - ], ) entry( @@ -161,9 +153,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:20:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972TEN/JON1267:3"""), - ], ) entry( @@ -212,9 +201,6 @@ u""" PrIMe Reaction: r00010887 """, - history = [ - ("Thu Jul 12 16:20:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994TAK/MOM74-85:2"""), - ], ) entry( @@ -263,9 +249,6 @@ u""" PrIMe Reaction: r00010887 """, - history = [ - ("Thu Jul 12 16:20:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987HAS/MON2916-2922:1"""), - ], ) entry( @@ -315,9 +298,6 @@ PrIMe Reaction: r00010887 Bath gas: Products """, - history = [ - ("Thu Jul 12 16:20:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985COB/TRO1010-1015:8"""), - ], ) entry( @@ -376,9 +356,6 @@ Results of this study and seven previous experimental studies have been evaluated. Results from theory are also discussed. """, - history = [ - ("Wed Aug 01 11:57:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001SUT/SU669-684:5"""), - ], ) entry( @@ -433,9 +410,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:57:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959SKI/RUE1736:1"""), - ], ) entry( @@ -486,9 +460,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010887/rk00000051.xml Bath gas: He """, - history = [ - ("Wed Aug 01 11:58:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963PAL/HIR709:1"""), - ], ) entry( @@ -542,9 +513,6 @@ Excitation technique: Thermal Analytical technique: Other """, - history = [ - ("Wed Aug 01 12:00:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963PAL/HIR709:2"""), - ], ) entry( @@ -599,9 +567,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Wed Aug 01 12:00:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965KON319:1"""), - ], ) entry( @@ -651,9 +616,6 @@ PrIMe Reaction: r00010887 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010887/rk00000054.xml """, - history = [ - ("Wed Aug 01 12:01:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965PLA/RAB4071-4080:1"""), - ], ) entry( @@ -704,9 +666,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010887/rk00000055.xml Bath gas: He """, - history = [ - ("Wed Aug 01 12:02:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969PAL588:1"""), - ], ) entry( @@ -761,9 +720,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Aug 01 12:04:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971HAR/TRO147:1"""), - ], ) entry( @@ -818,9 +774,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 12:04:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975CHE/BAC3580:1"""), - ], ) entry( @@ -869,9 +822,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010887/rk00000058.xml Uncertainty: 3.1600001 """, - history = [ - ("Wed Aug 01 12:06:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:11"""), - ], ) entry( @@ -921,9 +871,6 @@ PrIMe Reaction: r00010887 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010887/rk00000059.xml """, - history = [ - ("Wed Aug 01 12:06:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:1"""), - ], ) entry( @@ -975,9 +922,6 @@ Uncertainty: 1.5 Bath gas: N2 """, - history = [ - ("Wed Aug 01 12:08:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:14"""), - ], ) entry( @@ -1032,9 +976,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 12:10:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989BAR/PRA229-238:1"""), - ], ) entry( @@ -1085,9 +1026,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010887/rk00000063.xml Bath gas: Ar """, - history = [ - ("Wed Aug 01 12:11:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990COB/TRO129-149:1"""), - ], ) entry( @@ -1142,9 +1080,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 12:12:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991ARU/VED234-240:1"""), - ], ) entry( @@ -1196,9 +1131,6 @@ Uncertainty: 3.1600001 Bath gas: Ar """, - history = [ - ("Wed Aug 01 12:14:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:12"""), - ], ) entry( @@ -1249,9 +1181,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010887/rk00000069.xml Bath gas: Ar """, - history = [ - ("Wed Aug 01 12:18:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995DAV/HAN305-308:1"""), - ], ) entry( @@ -1298,9 +1227,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013764/rk00000016.xml Bath gas: Products """, - history = [ - ("Wed Aug 01 13:25:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985COB/TRO1010-1015:15"""), - ], ) entry( @@ -1350,9 +1276,6 @@ PrIMe Reaction: r00001337 Bath gas: Ar """, - history = [ - ("Thu Jul 12 15:42:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981TSU/KAT985:8"""), - ], ) entry( @@ -1407,9 +1330,6 @@ Combined experimental, ab initio, and modeling study. Rate constants abstracted here are based on ab initio calculations. CBS-Q//B3LYP/6-31G(d,p) and CBS-APNO ab initio methods were used. Rate constants for reactions with barrier were determined from the ab initio transition states using TST. For barrierless reactions variational TST was used. Rate constants listed here are for high pressure limit. Pressure dependent rate expressions and full detailed chemical kinetic model can be obtained from the authors. """, - history = [ - ("Thu Jul 12 15:44:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ING/SHE111-145:4"""), - ], ) entry( @@ -1463,9 +1383,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory. """, - history = [ - ("Thu Jul 12 15:44:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007JAS/KLI3932-3950:7"""), - ], ) entry( @@ -1519,9 +1436,6 @@ PrIMe Reaction: r00001661 Bath gas: N2 """, - history = [ - ("Thu Jul 12 15:45:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987DEA/WES207:6"""), - ], ) entry( @@ -1575,9 +1489,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory. """, - history = [ - ("Thu Jul 12 15:45:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007JAS/KLI3932-3950:1"""), - ], ) entry( @@ -1631,9 +1542,6 @@ Combined experimental, ab initio, and modeling study. Rate constants abstracted here are based on ab initio calculations. CBS-Q//B3LYP/6-31G(d,p) and CBS-APNO ab initio methods were used. Rate constants for reactions with barrier were determined from the ab initio transition states using TST. For barrierless reactions variational TST was used. Rate constants listed here are for high pressure limit. Pressure dependent rate expressions and full detailed chemical kinetic model can be obtained from the authors. """, - history = [ - ("Thu Jul 12 15:45:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ING/SHE111-145:1"""), - ], ) entry( @@ -1687,9 +1595,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory. """, - history = [ - ("Thu Jul 12 15:47:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007JAS/KLI3932-3950:31"""), - ], ) entry( @@ -1744,9 +1649,6 @@ Combined experimental, ab initio, and modeling study. Rate constants abstracted here are based on ab initio calculations. CBS-Q//B3LYP/6-31G(d,p) and CBS-APNO ab initio methods were used. Rate constants for reactions with barrier were determined from the ab initio transition states using TST. For barrierless reactions variational TST was used. Rate constants listed here are for high pressure limit. Pressure dependent rate expressions and full detailed chemical kinetic model can be obtained from the authors. """, - history = [ - ("Thu Jul 12 15:47:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ING/SHE111-145:3"""), - ], ) entry( @@ -1802,9 +1704,6 @@ PrIMe Reaction: r00002086 Bath gas: Ar """, - history = [ - ("Thu Jul 12 15:56:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989STE/LAR25-31:2"""), - ], ) entry( @@ -1860,9 +1759,6 @@ PrIMe Reaction: r00002086 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002086/rk00000001.xml """, - history = [ - ("Thu Jul 12 15:56:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:3"""), - ], ) entry( @@ -1914,9 +1810,6 @@ PrIMe Reaction: r00002163 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002163/rk00000007.xml """, - history = [ - ("Thu Jul 12 15:57:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:4"""), - ], ) entry( @@ -1969,9 +1862,6 @@ u""" PrIMe Reaction: r00002163 """, - history = [ - ("Thu Jul 12 15:57:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:10"""), - ], ) entry( @@ -2019,9 +1909,6 @@ PrIMe Reaction: r00002385 Bath gas: N2 """, - history = [ - ("Thu Jul 12 15:58:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:61"""), - ], ) entry( @@ -2071,9 +1958,6 @@ Excitation technique: Thermal Analytical technique: Other """, - history = [ - ("Thu Jul 12 15:58:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974ALT835:1"""), - ], ) entry( @@ -2124,9 +2008,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001337/rk00000003.xml Bath gas: N2 """, - history = [ - ("Mon Jul 30 15:58:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977ARO/NAE471:1"""), - ], ) entry( @@ -2181,9 +2062,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001661/rk00000002.xml Bath gas: N2 """, - history = [ - ("Mon Jul 30 16:05:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977ARO/NAE2555:2"""), - ], ) entry( @@ -2240,9 +2118,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Mon Jul 30 16:06:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981TSU/KAT985:3"""), - ], ) entry( @@ -2299,9 +2174,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Mon Jul 30 16:07:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982SPI/WAG2:1"""), - ], ) entry( @@ -2352,9 +2224,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001661/rk00000009.xml Uncertainty: 3.1600001 """, - history = [ - ("Mon Jul 30 17:49:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:6"""), - ], ) entry( @@ -2407,9 +2276,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001661/rk00000011.xml Uncertainty: 2.0 """, - history = [ - ("Mon Jul 30 17:50:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987TSA471:2"""), - ], ) entry( @@ -2462,9 +2328,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001661/rk00000015.xml Uncertainty: 3.1600001 """, - history = [ - ("Mon Jul 30 17:51:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:8"""), - ], ) entry( @@ -2524,9 +2387,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Mon Jul 30 17:55:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1958KEN/ROB660-666:1"""), - ], ) entry( @@ -2585,9 +2445,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 17:56:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960SKI/BAL1025:1"""), - ], ) entry( @@ -2648,9 +2505,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 17:57:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961LAI/WOJ91-102:1"""), - ], ) entry( @@ -2711,9 +2565,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Mon Jul 30 17:58:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961TOW/MAR693-698:1"""), - ], ) entry( @@ -2774,9 +2625,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 17:59:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962KOZ/KNO253:2"""), - ], ) entry( @@ -2839,9 +2687,6 @@ Analytical technique: Gas chromatography Note: Invalid Ea value uncertainty (8314472.0) found and ignored """, - history = [ - ("Mon Jul 30 18:00:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963QUI190:1"""), - ], ) entry( @@ -2901,9 +2746,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 18:01:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964DEX/TRE392:1"""), - ], ) entry( @@ -2964,9 +2806,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 18:02:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966LIN/BAC2357:1"""), - ], ) entry( @@ -3028,9 +2867,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 18:02:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966LIN/BAC505-514:2"""), - ], ) entry( @@ -3091,9 +2927,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Mon Jul 30 18:03:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966TRE1538:1"""), - ], ) entry( @@ -3149,9 +2982,6 @@ PrIMe Reaction: r00002085 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000016.xml """, - history = [ - ("Mon Jul 30 18:03:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971WAA/RAB105-125:1"""), - ], ) entry( @@ -3212,9 +3042,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 18:04:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972PAC/PUR1462:1"""), - ], ) entry( @@ -3275,9 +3102,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 18:04:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973BUR/SKI345:1"""), - ], ) entry( @@ -3339,9 +3163,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 18:32:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976CLA/QUI706:1"""), - ], ) entry( @@ -3402,9 +3223,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Mon Jul 30 18:33:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979OLS/GAR922:1"""), - ], ) entry( @@ -3463,9 +3281,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000022.xml Bath gas: Ar """, - history = [ - ("Mon Jul 30 18:34:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979OLS/GAR922:2"""), - ], ) entry( @@ -3527,9 +3342,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 18:35:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979PRA/ROG1089:1"""), - ], ) entry( @@ -3590,9 +3402,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Mon Jul 30 18:35:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979ROT/JUS1339:5"""), - ], ) entry( @@ -3653,9 +3462,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 18:37:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979TRE614:1"""), - ], ) entry( @@ -3714,9 +3520,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000027.xml Bath gas: C2H6 """, - history = [ - ("Mon Jul 30 18:37:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979TRE614:2"""), - ], ) entry( @@ -3773,9 +3576,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000028.xml Uncertainty: 3.1600001 """, - history = [ - ("Mon Jul 30 18:38:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980BAU/DUX313:1"""), - ], ) entry( @@ -3836,9 +3636,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Mon Jul 30 18:39:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980BHA/FRA503:1"""), - ], ) entry( @@ -3899,9 +3696,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Mon Jul 30 18:40:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHI/SKI3126:1"""), - ], ) entry( @@ -3962,9 +3756,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 18:45:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981SKI/ROG481:1"""), - ], ) entry( @@ -4026,9 +3817,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 18:45:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983KAN/PUR845:1"""), - ], ) entry( @@ -4088,9 +3876,6 @@ Uncertainty: 1.51 Bath gas: C2H6 """, - history = [ - ("Mon Jul 30 18:46:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983KAN/PUR845:2"""), - ], ) entry( @@ -4145,9 +3930,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000038.xml Uncertainty: 3.1600001 """, - history = [ - ("Mon Jul 30 18:47:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:16"""), - ], ) entry( @@ -4203,9 +3985,6 @@ PrIMe Reaction: r00002085 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000040.xml """, - history = [ - ("Mon Jul 30 18:47:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:2"""), - ], ) entry( @@ -4266,9 +4045,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Mon Jul 30 18:48:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985HID/SHI441:1"""), - ], ) entry( @@ -4326,9 +4102,6 @@ Uncertainty: 2.0 Bath gas: Ar """, - history = [ - ("Mon Jul 30 18:49:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:28"""), - ], ) entry( @@ -4385,9 +4158,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000044.xml Bath gas: Ar """, - history = [ - ("Mon Jul 30 18:50:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989STE/LAR25-31:1"""), - ], ) entry( @@ -4444,9 +4214,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000045.xml Bath gas: Ar """, - history = [ - ("Mon Jul 30 18:59:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989TSA71-86:2"""), - ], ) entry( @@ -4503,9 +4270,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000046.xml Uncertainty: 2.0 """, - history = [ - ("Mon Jul 30 19:00:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:32"""), - ], ) entry( @@ -4567,9 +4331,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Mon Jul 30 19:01:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993DAV/DIR969-982:1"""), - ], ) entry( @@ -4628,9 +4389,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000054.xml Bath gas: Ar """, - history = [ - ("Mon Jul 30 19:02:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995DAV/HAN305-308:2"""), - ], ) entry( @@ -4691,9 +4449,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Wed Aug 01 10:12:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1953ING/LOS1135-1144:1"""), - ], ) entry( @@ -4754,9 +4509,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Wed Aug 01 10:14:09 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1953ING/LOS368:1"""), - ], ) entry( @@ -4812,9 +4564,6 @@ PrIMe Reaction: r00002085 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000081.xml """, - history = [ - ("Wed Aug 01 10:15:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971WAA/RAB105-125:2"""), - ], ) entry( @@ -4876,9 +4625,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 10:16:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972TEN/JON1267:2"""), - ], ) entry( @@ -4940,9 +4686,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Aug 01 10:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983MAC/PIL430:1"""), - ], ) entry( @@ -4999,9 +4742,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000109.xml Bath gas: Products """, - history = [ - ("Wed Aug 01 10:18:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985COB/TRO1010-1015:4"""), - ], ) entry( @@ -5062,9 +4802,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 10:19:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985MAC/PIL2268-2274:1"""), - ], ) entry( @@ -5125,9 +4862,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Aug 01 10:24:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986MOL/MOZ854:4"""), - ], ) entry( @@ -5186,9 +4920,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000119.xml Bath gas: Ar """, - history = [ - ("Wed Aug 01 10:27:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988WAG/WAR2462-2471:1"""), - ], ) entry( @@ -5244,9 +4975,6 @@ PrIMe Reaction: r00002085 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000122.xml """, - history = [ - ("Wed Aug 01 10:28:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991FOR3612-3620:1"""), - ], ) entry( @@ -5307,9 +5035,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Aug 01 10:30:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991HWA/WAG99-105:1"""), - ], ) entry( @@ -5366,9 +5091,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000124.xml Bath gas: Ar """, - history = [ - ("Wed Aug 01 10:30:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991WAL/GRO107-114:1"""), - ], ) entry( @@ -5425,9 +5147,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000128.xml Bath gas: Ar """, - history = [ - ("Wed Aug 01 10:31:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995ROB/PIL13452-13460:1"""), - ], ) entry( @@ -5488,9 +5207,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Aug 01 10:33:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996DU/HES974-983:2"""), - ], ) entry( @@ -5547,9 +5263,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002085/rk00000131.xml Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Wed Aug 01 10:34:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1998PES/PIL8526-8536:1"""), - ], ) entry( @@ -5614,9 +5327,6 @@ This work is a combined experimental, TST, and ab initio study of recombination of CH3 radicals. Methyl radicals produced by 193 nm photolysis of acetone. Temperature range 300-700 K. Total pressure 0.6-10 torr He. Detected CH3 with time resolved mass spec. Calculated potential energy surface using ab initio MRCISD+Q/aug-cc-pVTZ method. Used variational transition state theory (Variflex program) to derive high pressure and low pressure limits (and falloff parameter Fcent) for this reaction that are consistent with the experimental measurements. """, - history = [ - ("Wed Aug 01 10:35:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003WAN/HOU11414-11426:1"""), - ], ) entry( @@ -5663,9 +5373,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011821/rk00000017.xml Bath gas: H2 """, - history = [ - ("Wed Aug 01 12:37:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967BAL/JAC1676-1686:10"""), - ], ) entry( @@ -5712,9 +5419,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011821/rk00000022.xml Bath gas: Ar """, - history = [ - ("Wed Aug 01 13:02:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996DUC/PET10367-10379:1"""), - ], ) entry( @@ -5761,9 +5465,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011821/rk00000020.xml Bath gas: Products """, - history = [ - ("Wed Aug 01 13:03:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985COB/TRO1010-1015:17"""), - ], ) entry( @@ -5816,9 +5517,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Wed Aug 01 13:11:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1949MCL379-385:1"""), - ], ) entry( @@ -5871,9 +5569,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Wed Aug 01 13:12:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1949MCL379-385:2"""), - ], ) entry( @@ -5926,9 +5621,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Wed Aug 01 13:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1957GIG/LIU283-293:1"""), - ], ) entry( @@ -5976,9 +5668,6 @@ PrIMe Reaction: r00013690 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013690/rk00000018.xml """, - history = [ - ("Wed Aug 01 13:13:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987BRO/COB6171:2"""), - ], ) entry( @@ -6040,9 +5729,6 @@ PrIMe Reaction: r00002698 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002698/rk00000001.xml """, - history = [ - ("Thu Jul 12 15:59:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:5"""), - ], ) entry( @@ -6104,9 +5790,6 @@ PrIMe Reaction: r00002699 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002699/rk00000001.xml """, - history = [ - ("Thu Jul 12 15:59:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:6"""), - ], ) entry( @@ -6168,9 +5851,6 @@ PrIMe Reaction: r00002700 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:34"""), - ], ) entry( @@ -6232,9 +5912,6 @@ PrIMe Reaction: r00002700 Uncertainty: 1.5 """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988TSA887:15"""), - ], ) entry( @@ -6294,9 +5971,6 @@ PrIMe Reaction: r00002700 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:41"""), - ], ) entry( @@ -6361,9 +6035,6 @@ Uncertainty: 2.0 Bath gas: Ar """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHI/SKI915:1"""), - ], ) entry( @@ -6431,9 +6102,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005OEH/DAV1119-1127:4"""), - ], ) entry( @@ -6501,9 +6169,6 @@ Time resolution: In real time Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999GLA/ERM183-189:1"""), - ], ) entry( @@ -6570,9 +6235,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BEL/PER313-328:1"""), - ], ) entry( @@ -6634,9 +6296,6 @@ PrIMe Reaction: r00002700 Bath gas: Ar """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989TSA71-86:3"""), - ], ) entry( @@ -6702,9 +6361,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989HID/OKI689-701:1"""), - ], ) entry( @@ -6771,9 +6427,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986DOM/HOR255:2"""), - ], ) entry( @@ -6834,9 +6487,6 @@ u""" PrIMe Reaction: r00002700 """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:7"""), - ], ) entry( @@ -6903,9 +6553,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983KAN/PUR63:1"""), - ], ) entry( @@ -6971,9 +6618,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983ALA/KIE499:2"""), - ], ) entry( @@ -7039,9 +6683,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983ALA/KIE499:1"""), - ], ) entry( @@ -7107,9 +6748,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981JUS/SCA855:1"""), - ], ) entry( @@ -7175,9 +6813,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981CHI/SKI915:2"""), - ], ) entry( @@ -7243,9 +6878,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979CHI/SKI1-18:1"""), - ], ) entry( @@ -7311,9 +6943,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962LAI/SAG242:1"""), - ], ) entry( @@ -7379,9 +7008,6 @@ The results suggest the combination process dominates below 600 K and is pressure independent under typical experimental conditions. The disproportionation process producing CH4 and C2H4 is suggested to occur via a loose hydrogen-bonded precursor, H3C---HC2H4 , which fragments with a small ~1.9 kcal/mol! barrier giving rise to the products. The disproportionation and combination reactions are concluded to occur with entirely different transition states. Calculated rate constants are in ggod agreement with experimental values. """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004ZHU/XU6566-6573:4"""), - ], ) entry( @@ -7445,9 +7071,6 @@ The authors studied the CH3 + C2H5 system using theoretical methods. Potential energy surfaces were explored by UMP2, CAS, QCISD, and DFT methods. Stationary point energies were calculated by CASMP2, B3LYP, MP4SDTQ, and QCISD methods. Canonical variational transition-state theory and microcanonical variational RRKM calculations were used to locate the position of bottleneck for the association reaction of methyl and ethyl radicals. The pressure dependency of the rate constants for dissociation of propane and association of methyl and ethyl radicals was examined using RRKM methods. Conventional transition-state theory was used to calculate the rate constant for CH3 + C2H5 = CH4 + C2H4 in the temperature range of 200-2500 K. """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MOU/HOM8566-8574:3"""), - ], ) entry( @@ -7511,9 +7134,6 @@ PrIMe Reaction: r00002700 Bath gas: C3H8 """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978JEZ/BAR991-993:1"""), - ], ) entry( @@ -7576,9 +7196,6 @@ u""" PrIMe Reaction: r00002700 """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977KAO/YEH2304-2306:1"""), - ], ) entry( @@ -7640,9 +7257,6 @@ PrIMe Reaction: r00002700 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00002700/rk00000001.xml """, - history = [ - ("Thu Jul 12 15:59:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962BLA/HIN36:1"""), - ], ) entry( @@ -7706,9 +7320,6 @@ PrIMe Reaction: r00002700 Bath gas: C3H8 """, - history = [ - ("Thu Jul 12 15:59:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983KAN/PUR63:2"""), - ], ) entry( @@ -7774,9 +7385,6 @@ Excitation technique: Thermal Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 15:59:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982SIM/GAR799:1"""), - ], ) entry( @@ -7843,9 +7451,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 15:59:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972TEN/JON1267:4"""), - ], ) entry( @@ -7911,9 +7516,6 @@ The results suggest the combination process dominates below 600 K and is pressure independent under typical experimental conditions. The disproportionation process producing CH4 and C2H4 is suggested to occur via a loose hydrogen-bonded precursor, H3C---HC2H4 , which fragments with a small ~1.9 kcal/mol! barrier giving rise to the products. The disproportionation and combination reactions are concluded to occur with entirely different transition states. Calculated rate constants are in ggod agreement with experimental values. """, - history = [ - ("Thu Jul 12 15:59:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004ZHU/XU6566-6573:3"""), - ], ) entry( @@ -7977,9 +7579,6 @@ The authors studied the CH3 + C2H5 system using theoretical methods. Potential energy surfaces were explored by UMP2, CAS, QCISD, and DFT methods. Stationary point energies were calculated by CASMP2, B3LYP, MP4SDTQ, and QCISD methods. Canonical variational transition-state theory and microcanonical variational RRKM calculations were used to locate the position of bottleneck for the association reaction of methyl and ethyl radicals. The pressure dependency of the rate constants for dissociation of propane and association of methyl and ethyl radicals was examined using RRKM methods. Conventional transition-state theory was used to calculate the rate constant for CH3 + C2H5 = CH4 + C2H4 in the temperature range of 200-2500 K. """, - history = [ - ("Thu Jul 12 15:59:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MOU/HOM8566-8574:1"""), - ], ) entry( @@ -8038,9 +7637,6 @@ Uncertainty: 3.0 Bath gas: Products """, - history = [ - ("Thu Jul 12 16:08:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:17"""), - ], ) entry( @@ -8102,9 +7698,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:08:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996BAR/MAR829-847:2"""), - ], ) entry( @@ -8161,9 +7754,6 @@ u""" PrIMe Reaction: r00005623 """, - history = [ - ("Thu Jul 12 16:08:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986NAR/NIE281:1"""), - ], ) entry( @@ -8226,9 +7816,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:08:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1949SZW284-291:1"""), - ], ) entry( @@ -8285,9 +7872,6 @@ u""" PrIMe Reaction: r00005623 """, - history = [ - ("Thu Jul 12 16:08:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992HID/NAK761-780:3"""), - ], ) entry( @@ -8344,9 +7928,6 @@ u""" PrIMe Reaction: r00005623 """, - history = [ - ("Thu Jul 12 16:08:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007HAR/KLI3789-3801:5"""), - ], ) entry( @@ -8408,9 +7989,6 @@ Time resolution: In real time Analytical technique: Fourier transform (FTIR) """, - history = [ - ("Thu Jul 12 16:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008ZHA/CHA1-18:2"""), - ], ) entry( @@ -8472,9 +8050,6 @@ Time resolution: In real time Analytical technique: Fourier transform (FTIR) """, - history = [ - ("Thu Jul 12 16:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008ZHA/CHA1-18:1"""), - ], ) entry( @@ -8538,9 +8113,6 @@ The high-temperature pyrolysis of dimethyl ether (DME) was studied behind reflected shock waves using single-pulse (reaction time between 1.3 and 2.9 ms), time-resolved IR absorption (3.39 mm), IR emission (4.24mm), and UV absorption (216 nm) methods. The studies were done using DME-Ar, DME-H2-Ar, DME-CO-Ar and DME-CH2O-Ar mixtures. From a computer simulation, a 94-reaction mechanism that could explain all exp. data was constructed. """, - history = [ - ("Thu Jul 12 16:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000HID/SAT1-22:1"""), - ], ) entry( @@ -8602,9 +8174,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAT/ALV81:1"""), - ], ) entry( @@ -8667,9 +8236,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977ARO/NAE471:3"""), - ], ) entry( @@ -8732,9 +8298,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975PAC2742:1"""), - ], ) entry( @@ -8794,9 +8357,6 @@ PrIMe Reaction: r00010572 Bath gas: (CH3)2O """, - history = [ - ("Thu Jul 12 16:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959BEN/JAI1008:2"""), - ], ) entry( @@ -8857,13 +8417,9 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010572/rk00000003.xml Bath gas: (CH3)2O """, - history = [ - ("Thu Jul 12 16:17:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1956BEN27-31:1"""), - ], ) entry( -<<<<<<< HEAD index = 148, label = "2004LI/KAZ7671-7680:12", reactant1 = @@ -8924,10 +8480,6 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Thu Jul 12 16:18:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:12"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( @@ -8991,15 +8543,9 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Thu Jul 12 16:18:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:13"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( -======= ->>>>>>> GreenGroup/master index = 150, label = "2004LI/KAZ7671-7680:14", reactant1 = @@ -9058,14 +8604,9 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Thu Jul 12 16:18:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:14"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( -<<<<<<< HEAD index = 151, label = "2004LI/KAZ7671-7680:9", reactant1 = @@ -9126,10 +8667,6 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Thu Jul 12 16:18:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:9"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( @@ -9193,10 +8730,6 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Thu Jul 12 16:18:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:10"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( @@ -9260,10 +8793,6 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Thu Jul 12 16:18:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:8"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( @@ -9327,15 +8856,9 @@ The authors used their data together with that from the literature to perform a master equation multi-channel RRKM analysis and derive the reported rate constants based on their model. """, - history = [ - ("Thu Jul 12 16:18:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004LI/KAZ7671-7680:11"""), - ("Wed Jul 18 14:10:00 2012","Sean Troiano ","action","""Fixed T and P ranges according to comments in long description"""), - ], ) entry( -======= ->>>>>>> GreenGroup/master index = 155, label = "2004TSA456-465:2", reactant1 = @@ -9394,9 +8917,6 @@ Some analytical formats for intermediate pressures are also given in the paper but are too complex to reproduce here. """, - history = [ - ("Thu Jul 12 16:18:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004TSA456-465:2"""), - ], ) entry( @@ -9453,9 +8973,6 @@ u""" PrIMe Reaction: r00010768 """, - history = [ - ("Thu Jul 12 16:18:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999MAR183-220:1"""), - ], ) entry( @@ -9516,9 +9033,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010768/rk00000002.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:18:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976TSA173:1"""), - ], ) entry( @@ -9575,9 +9089,6 @@ Uncertainty: 2.5 Bath gas: Products """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:67"""), - ], ) entry( @@ -9629,9 +9140,6 @@ PrIMe Reaction: r00010771 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:50"""), - ], ) entry( @@ -9691,9 +9199,6 @@ The reacted mixture was analyzed by gaschromatographic, IR-laser absorption, UV absorption and IR-emission equipments. """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008YAS/KUB73-102:1"""), - ], ) entry( @@ -9752,9 +9257,6 @@ Time resolution: In real time Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008BEN/STR6120-6124:1"""), - ], ) entry( @@ -9813,9 +9315,6 @@ Time resolution: In real time Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008BEN/STR6120-6124:2"""), - ], ) entry( @@ -9874,9 +9373,6 @@ Time resolution: In real time Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008BEN/STR6120-6124:3"""), - ], ) entry( @@ -9934,9 +9430,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976ERN/SPI645:2"""), - ], ) entry( @@ -9994,9 +9487,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975ERN/SPI1163:2"""), - ], ) entry( @@ -10055,9 +9545,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975COL/NAE223:1"""), - ], ) entry( @@ -10115,9 +9602,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973BAR/MAR227:1"""), - ], ) entry( @@ -10175,9 +9659,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973BAR/MAR227:2"""), - ], ) entry( @@ -10237,9 +9718,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 16:18:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968LIU/LAI479:1"""), - ], ) entry( @@ -10298,9 +9776,6 @@ Uncertainty: 3.0 Bath gas: Products """, - history = [ - ("Thu Jul 12 16:19:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:18"""), - ], ) entry( @@ -10357,9 +9832,6 @@ u""" PrIMe Reaction: r00010777 """, - history = [ - ("Thu Jul 12 16:19:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986NAR/NIE281:2"""), - ], ) entry( @@ -10416,9 +9888,6 @@ u""" PrIMe Reaction: r00010777 """, - history = [ - ("Thu Jul 12 16:19:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:19"""), - ], ) entry( @@ -10480,9 +9949,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:19:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975BUR87:1"""), - ], ) entry( @@ -10546,9 +10012,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 16:19:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968CHA/SHA4672-4675:1"""), - ], ) entry( @@ -10611,9 +10074,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:19:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966MAR/PUR2778-2780:1"""), - ], ) entry( @@ -10670,9 +10130,6 @@ u""" PrIMe Reaction: r00010777 """, - history = [ - ("Thu Jul 12 16:19:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992HID/NAK761-780:4"""), - ], ) entry( @@ -10726,9 +10183,6 @@ PrIMe Reaction: r00011636 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 16:25:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:80"""), - ], ) entry( @@ -10783,9 +10237,6 @@ Uncertainty: 10.0 Bath gas: Products """, - history = [ - ("Thu Jul 12 16:25:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:161"""), - ], ) entry( @@ -10843,9 +10294,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:25:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991LIG/ROU3213-3220:3"""), - ], ) entry( @@ -10905,9 +10353,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:25:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965KIR2236-2242:1"""), - ], ) entry( @@ -10965,9 +10410,6 @@ PrIMe Reaction: r00005625 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005625/rk00000001.xml """, - history = [ - ("Wed Aug 01 10:58:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986NAR/NIE281:3"""), - ], ) entry( @@ -11025,9 +10467,6 @@ PrIMe Reaction: r00005626 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005626/rk00000001.xml """, - history = [ - ("Wed Aug 01 10:59:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986NAR/NIE281:4"""), - ], ) entry( @@ -11080,9 +10519,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010854/rk00000028.xml Bath gas: Products """, - history = [ - ("Wed Aug 01 11:48:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985COB/TRO1010-1015:6"""), - ], ) entry( @@ -11135,9 +10571,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010854/rk00000031.xml Uncertainty: 3.0 """, - history = [ - ("Wed Aug 01 11:48:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:167"""), - ], ) entry( @@ -11192,9 +10625,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010854/rk00000032.xml Bath gas: N2 """, - history = [ - ("Wed Aug 01 11:49:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987DEA/WES207:9"""), - ], ) entry( @@ -11249,9 +10679,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010854/rk00000035.xml Bath gas: O2 """, - history = [ - ("Wed Aug 01 11:50:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988KEI/MIS505:2"""), - ], ) entry( @@ -11322,9 +10749,6 @@ Calculated structures, energetics, and molecular properties of reactant, products, and transition states are provided. """, - history = [ - ("Thu Jul 12 15:48:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002BUI/ZHU11188-11195:2"""), - ], ) entry( @@ -11395,9 +10819,6 @@ Calculated structures, energetics, and molecular properties of reactant, products, and transition states are provided. """, - history = [ - ("Thu Jul 12 15:48:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002BUI/ZHU11188-11195:3"""), - ], ) entry( @@ -11466,9 +10887,6 @@ Calculated structures, energetics, and molecular properties of reactant, products, and transition states are provided. """, - history = [ - ("Thu Jul 12 15:48:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002BUI/ZHU11188-11195:4"""), - ], ) entry( @@ -11535,9 +10953,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001742/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 15:48:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976TSA173:2"""), - ], ) entry( @@ -11604,9 +11019,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00001836/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 15:49:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976TSA173:3"""), - ], ) entry( @@ -11669,9 +11081,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003550/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:04:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994LIF/TAM1161-1170:10"""), - ], ) entry( @@ -11739,9 +11148,6 @@ PrIMe Reaction: r00004586 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004586/rk00000001.xml """, - history = [ - ("Thu Jul 12 16:06:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:9"""), - ], ) entry( @@ -11809,9 +11215,6 @@ PrIMe Reaction: r00004587 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004587/rk00000001.xml """, - history = [ - ("Thu Jul 12 16:06:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:10"""), - ], ) entry( @@ -11871,9 +11274,6 @@ PrIMe Reaction: r00004730 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004730/rk00000001.xml """, - history = [ - ("Thu Jul 12 16:06:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:14"""), - ], ) entry( @@ -11933,9 +11333,6 @@ PrIMe Reaction: r00004730 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:06:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993HID/HIG10977-10983:2"""), - ], ) entry( @@ -11996,9 +11393,6 @@ u""" PrIMe Reaction: r00004807 """, - history = [ - ("Thu Jul 12 16:06:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002BEL/DAC172-183:1"""), - ], ) entry( @@ -12059,9 +11453,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004807/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:06:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993HID/HIG10977-10983:5"""), - ], ) entry( @@ -12120,9 +11511,6 @@ u""" PrIMe Reaction: r00004807 """, - history = [ - ("Thu Jul 12 16:06:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007HAR/KLI3789-3801:14"""), - ], ) entry( @@ -12186,9 +11574,6 @@ PrIMe Reaction: r00004825 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004825/rk00000001.xml """, - history = [ - ("Thu Jul 12 16:06:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:16"""), - ], ) entry( @@ -12263,9 +11648,6 @@ An unexpected feature of the study was the observation of vibrational relaxation, and at high temperatures, a consequent incubation delay in the unimolecular dissociation. """, - history = [ - ("Thu Jul 12 16:08:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003SAN/KIE381-390:1"""), - ], ) entry( @@ -12333,9 +11715,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:08:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994DOU/PER1597-1627:1"""), - ], ) entry( @@ -12404,9 +11783,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:08:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1949SZW292-295:1"""), - ], ) entry( @@ -12462,9 +11838,6 @@ Uncertainty: 1.3 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:09:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980FRA/JUS231:5"""), - ], ) entry( @@ -12525,9 +11898,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007144/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:09:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993HID/HIG10977-10983:8"""), - ], ) entry( @@ -12587,9 +11957,6 @@ PrIMe Reaction: r00007145 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007145/rk00000001.xml """, - history = [ - ("Thu Jul 12 16:09:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:20"""), - ], ) entry( @@ -12648,9 +12015,6 @@ u""" PrIMe Reaction: r00007145 """, - history = [ - ("Thu Jul 12 16:09:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007HAR/KLI3789-3801:16"""), - ], ) entry( @@ -12710,9 +12074,6 @@ PrIMe Reaction: r00007774 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007774/rk00000001.xml """, - history = [ - ("Thu Jul 12 16:10:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:21"""), - ], ) entry( @@ -12778,9 +12139,6 @@ Uncertainty: 1.5 Bath gas: Products """, - history = [ - ("Thu Jul 12 16:14:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:92"""), - ], ) entry( @@ -12843,9 +12201,6 @@ u""" PrIMe Reaction: r00010111 """, - history = [ - ("Thu Jul 12 16:15:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:12"""), - ], ) entry( @@ -12914,9 +12269,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:15:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970TRE2805-2811:1"""), - ], ) entry( @@ -12983,9 +12335,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:15:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968HAL/QUI103:2"""), - ], ) entry( @@ -13052,9 +12401,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:15:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965KER/SPE6652-6654:1"""), - ], ) entry( @@ -13122,9 +12468,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:15:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1950SEH/SZW263-276:1"""), - ], ) entry( @@ -13199,9 +12542,6 @@ The authors state the rate parameters are strictly applicable between 200-2000 K but that they should provide reasonable predictions up to about 2700 K. """, - history = [ - ("Thu Jul 12 16:15:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006KLI/GEO1133-1147:3"""), - ], ) entry( @@ -13272,9 +12612,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010181/rk00000001.xml Bath gas: iso-C4H10 """, - history = [ - ("Thu Jul 12 16:15:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968KON/MAR405-413:4"""), - ], ) entry( @@ -13340,9 +12677,6 @@ PrIMe Reaction: r00010242 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 16:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:62"""), - ], ) entry( @@ -13412,9 +12746,6 @@ PrIMe Reaction: r00010242 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA821:4"""), - ], ) entry( @@ -13484,9 +12815,6 @@ RRKM-Master Equation model created on the basis of experimental data obtained in shock tube experiments in the same work. """, - history = [ - ("Thu Jul 12 16:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004OEH/DAV4247-4253:8"""), - ], ) entry( @@ -13553,9 +12881,6 @@ u""" PrIMe Reaction: r00010242 """, - history = [ - ("Thu Jul 12 16:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:11"""), - ], ) entry( @@ -13627,9 +12952,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA821:3"""), - ], ) entry( @@ -13701,9 +13023,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974HUG/MAR594:1"""), - ], ) entry( @@ -13773,9 +13092,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974GOL/ALF359:3"""), - ], ) entry( @@ -13847,9 +13163,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966LIN/BAC2369:2"""), - ], ) entry( @@ -13916,9 +13229,6 @@ u""" PrIMe Reaction: r00010242 """, - history = [ - ("Thu Jul 12 16:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979FOR100-108:2"""), - ], ) entry( @@ -13988,9 +13298,6 @@ PrIMe Reaction: r00010242 Bath gas: n-C4H10 """, - history = [ - ("Thu Jul 12 16:16:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962PUR/QUI267:2"""), - ], ) entry( @@ -14056,9 +13363,6 @@ PrIMe Reaction: r00010516 Uncertainty: 3.1600001 """, - history = [ - ("Thu Jul 12 16:17:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:61"""), - ], ) entry( @@ -14128,9 +13432,6 @@ RRKM-Master Equation model created on the basis of experimental data obtained in shock tube experiments in the same work. """, - history = [ - ("Thu Jul 12 16:17:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004OEH/DAV4247-4253:7"""), - ], ) entry( @@ -14197,9 +13498,6 @@ u""" PrIMe Reaction: r00010516 """, - history = [ - ("Thu Jul 12 16:17:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:8"""), - ], ) entry( @@ -14271,9 +13569,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:17:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981KOI/MOR2439:1"""), - ], ) entry( @@ -14344,9 +13639,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010516/rk00000003.xml Bath gas: n-C4H10 """, - history = [ - ("Thu Jul 12 16:17:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962PUR/QUI267:1"""), - ], ) entry( @@ -14411,9 +13703,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:17:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAT/RAT1183:2"""), - ], ) entry( @@ -14478,9 +13767,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:17:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAR/BEN31:1"""), - ], ) entry( @@ -14545,9 +13831,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:17:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BAT/MCC491:1"""), - ], ) entry( @@ -14609,9 +13892,6 @@ Excitation technique: Thermal Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 16:17:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959HAN/CAL104-106:1"""), - ], ) entry( @@ -14676,9 +13956,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:17:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1954TAK/TAK1527:1"""), - ], ) entry( @@ -14737,9 +14014,6 @@ u""" PrIMe Reaction: r00010783 """, - history = [ - ("Thu Jul 12 16:20:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:15"""), - ], ) entry( @@ -14804,9 +14078,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:20:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982TRE/WRI2337:1"""), - ], ) entry( @@ -14869,9 +14140,6 @@ Bath gas: C2H5CCH Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:20:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978KIN545:1"""), - ], ) entry( @@ -14933,9 +14201,6 @@ PrIMe Reaction: r00010783 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:20:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995HID/HIG321-330:2"""), - ], ) entry( @@ -14995,9 +14260,6 @@ PrIMe Reaction: r00010783 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:20:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993HID/HIG10977-10983:4"""), - ], ) entry( @@ -15061,9 +14323,6 @@ Time resolution: In real time Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 16:20:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000SAT/HID291-311:1"""), - ], ) entry( @@ -15128,9 +14387,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:20:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996MOU/PAC3573-3579:1"""), - ], ) entry( @@ -15194,9 +14450,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:20:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976ERN/SPI645:1"""), - ], ) entry( @@ -15260,9 +14513,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:20:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975ERN/SPI1163:1"""), - ], ) entry( @@ -15325,9 +14575,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:20:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1956CLA/PRI2136-2140:1"""), - ], ) entry( @@ -15392,9 +14639,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 16:20:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1955SZW/TAY2310-2314:1"""), - ], ) entry( @@ -15454,9 +14698,6 @@ PrIMe Reaction: r00011653 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 16:25:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:82"""), - ], ) entry( @@ -15516,9 +14757,6 @@ PrIMe Reaction: r00011653 Uncertainty: 10.0 """, - history = [ - ("Thu Jul 12 16:25:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:165"""), - ], ) entry( @@ -15582,9 +14820,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:25:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960KIR/KNO1296-1303:2"""), - ], ) entry( @@ -15646,9 +14881,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:28:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990WAG/SLA1853-1868:7"""), - ], ) entry( @@ -15708,9 +14940,6 @@ PrIMe Reaction: r00013875 Bath gas: N2 """, - history = [ - ("Thu Jul 12 16:28:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990BOZ/DEA3313-3317:5"""), - ], ) entry( @@ -15773,9 +15002,6 @@ Excitation technique: Chemical activation Analytical technique: Vis-UV emission """, - history = [ - ("Thu Jul 12 16:28:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986MUN/PAG2752:3"""), - ], ) entry( @@ -15838,9 +15064,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:28:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1957JOL1537:2"""), - ], ) entry( @@ -15907,10 +15130,6 @@ Miller and Klippenstein, IJCK 33, 654 (2001) DeSain et al, Farad. Disc. 119, 101 (2001) """, - history = [ - ("Thu Jul 12 16:28:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003DES/KLI4415-4427:1"""), - ("Wed Jul 18 13:27:00 2012","Sean Troiano ","action","""Removed invalid pressure range according to http://pubs.acs.org/doi/abs/10.1021/jp0221946"""), - ], ) entry( @@ -15972,9 +15191,6 @@ Potential energy digrams for various product chennels have been computed.Three different regimes of the reaction (low-temperature, transition, and high-temepature) have been discussed in terms of eigenvectors and eigenvalues of the transition matrix of the master equation.Low pressure rate constant; k(0) = 2.34E-18 T(-4.29) exp(-220/RT) cm^6 / molecule^2 s wit F(cent)=0.897exp(-T/601). """, - history = [ - ("Thu Jul 12 16:28:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001MIL/KLI654-668:1"""), - ], ) entry( @@ -16036,9 +15252,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:28:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990WAG/SLA1853-1868:3"""), - ], ) entry( @@ -16096,9 +15309,6 @@ PrIMe Reaction: r00013875 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 16:28:15 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2002SHE/BOZ7276-7293:2"""), - ], ) entry( @@ -16162,9 +15372,6 @@ PrIMe Reaction: r00004651 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004651/rk00000001.xml """, - history = [ - ("Wed Aug 01 10:54:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:13"""), - ], ) entry( @@ -16228,9 +15435,6 @@ PrIMe Reaction: r00004826 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00004826/rk00000001.xml """, - history = [ - ("Wed Aug 01 10:56:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:17"""), - ], ) entry( @@ -16286,9 +15490,6 @@ PrIMe Reaction: r00008727 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00008727/rk00000001.xml """, - history = [ - ("Wed Aug 01 11:10:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988GHI/COL5839:1"""), - ], ) entry( @@ -16346,9 +15547,6 @@ PrIMe Reaction: r00008727 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00008727/rk00000002.xml """, - history = [ - ("Wed Aug 01 11:11:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:11"""), - ], ) entry( @@ -16409,9 +15607,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Aug 01 11:12:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986HID/TAN195:1"""), - ], ) entry( @@ -16472,9 +15667,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:13:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992HID/MAS871-885:1"""), - ], ) entry( @@ -16548,9 +15740,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:24:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966BRO935-944:1"""), - ], ) entry( @@ -16623,9 +15812,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:25:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968KON/MAR405-413:1"""), - ], ) entry( @@ -16698,9 +15884,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:27:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974BRA199:1"""), - ], ) entry( @@ -16771,9 +15954,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Wed Aug 01 11:28:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974GOL/ALF359:1"""), - ], ) entry( @@ -16846,9 +16026,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:28:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980PRA/ROG1694:1"""), - ], ) entry( @@ -16922,9 +16099,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Aug 01 11:29:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980SHE/IVA837:1"""), - ], ) entry( @@ -16998,9 +16172,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Aug 01 11:31:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982KOI/MOR690:1"""), - ], ) entry( @@ -17067,9 +16238,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010181/rk00000014.xml Uncertainty: 3.1600001 """, - history = [ - ("Wed Aug 01 11:32:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:55"""), - ], ) entry( @@ -17143,9 +16311,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:32:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988HID/FUJ570:1"""), - ], ) entry( @@ -17214,9 +16379,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010181/rk00000016.xml Uncertainty: 2.0 """, - history = [ - ("Wed Aug 01 11:37:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:20"""), - ], ) entry( @@ -17289,9 +16451,6 @@ Excitation technique: Direct photolysis Analytical technique: Pressure measurement """, - history = [ - ("Wed Aug 01 11:39:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1957SHE/KUT1020-1028:1"""), - ], ) entry( @@ -17364,9 +16523,6 @@ Excitation technique: Electron beam Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:40:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972TEN/JON1267:6"""), - ], ) entry( @@ -17429,9 +16585,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010784/rk00000003.xml Bath gas: Ne """, - history = [ - ("Wed Aug 01 11:43:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988KER/SIN731:7"""), - ], ) entry( @@ -17492,9 +16645,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010784/rk00000004.xml Bath gas: Ar """, - history = [ - ("Wed Aug 01 11:44:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993HID/HIG10977-10983:10"""), - ], ) entry( @@ -17559,9 +16709,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Wed Aug 01 12:25:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985KIE/WEI225-253:1"""), - ], ) entry( @@ -17624,9 +16771,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011415/rk00000010.xml Bath gas: Ne """, - history = [ - ("Wed Aug 01 12:28:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988KER/SIN731:2"""), - ], ) entry( @@ -17692,9 +16836,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Aug 01 12:29:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988KIE/MIT787:1"""), - ], ) entry( @@ -17759,9 +16900,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Aug 01 12:30:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988RAO/TAK153:1"""), - ], ) entry( @@ -17836,9 +16974,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 15:44:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986SER/HUH829:1"""), - ], ) entry( @@ -17912,9 +17047,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 15:44:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978FOU/MAR132:2"""), - ], ) entry( @@ -17988,9 +17120,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 15:44:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977SER/LAB151:1"""), - ], ) entry( @@ -18064,9 +17193,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 15:44:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975SER/HUH120-123:2"""), - ], ) entry( @@ -18140,9 +17266,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 15:44:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975SER/HUH120-123:3"""), - ], ) entry( @@ -18217,9 +17340,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 15:44:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1964LAI/MCK505-516:1"""), - ], ) entry( @@ -18292,9 +17412,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00003588/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:04:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976TSA173:4"""), - ], ) entry( @@ -18358,9 +17475,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 16:05:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992SAH/RIG637-643:2"""), - ], ) entry( @@ -18430,9 +17544,6 @@ PrIMe Reaction: r00005303 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 16:06:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986BRO/KIN419:2"""), - ], ) entry( @@ -18506,9 +17617,6 @@ Uncertainty: 1.1 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:06:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA599:3"""), - ], ) entry( @@ -18574,9 +17682,6 @@ PrIMe Reaction: r00005356 Bath gas: CH2=CHOC2H5 """, - history = [ - ("Thu Jul 12 16:06:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977ROS/BRA8063-8064:3"""), - ], ) entry( @@ -18647,9 +17752,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:06:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1952BLA/MUR1039-1041:2"""), - ], ) entry( @@ -18719,9 +17821,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:10:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981NGU/KIN3130:2"""), - ], ) entry( @@ -18792,9 +17891,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:10:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973TRE1737:2"""), - ], ) entry( @@ -18864,9 +17960,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:10:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982NGU/KIN613:1"""), - ], ) entry( @@ -18941,9 +18034,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009801/rk00000001.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 16:12:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990TSA1-68:74"""), - ], ) entry( @@ -19024,9 +18114,6 @@ The authors state the rate parameters are strictly applicable between 200-2000 K but that they should provide reasonable predictions up to about 2700 K. """, - history = [ - ("Thu Jul 12 16:12:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006KLI/GEO1133-1147:4"""), - ], ) entry( @@ -19104,9 +18191,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988RAO/SKI165:1"""), - ], ) entry( @@ -19185,9 +18269,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983BER/SKI3732:1"""), - ], ) entry( @@ -19263,9 +18344,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979BAL/LEW529:1"""), - ], ) entry( @@ -19343,9 +18421,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978MAR/COM171:1"""), - ], ) entry( @@ -19424,9 +18499,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976MAR/PUR85:1"""), - ], ) entry( @@ -19504,9 +18576,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976BRA/WES8:3"""), - ], ) entry( @@ -19585,9 +18654,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973PAC2415:1"""), - ], ) entry( @@ -19665,9 +18731,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971BAR/DZI197:1"""), - ], ) entry( @@ -19743,9 +18806,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969TAY/HUT2215-2219:1"""), - ], ) entry( @@ -19824,9 +18884,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969HAL/KON525:2"""), - ], ) entry( @@ -19904,9 +18961,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966TSA4283-4295:1"""), - ], ) entry( @@ -19979,9 +19033,6 @@ u""" PrIMe Reaction: r00009801 """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993MIT/BEN931-955:2"""), - ], ) entry( @@ -20058,9 +19109,6 @@ Uncertainty: 1.23 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:12:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981PRA/ROG2751:1"""), - ], ) entry( @@ -20134,10 +19182,6 @@ Miller and Klippenstein, IJCK 33, 654 (2001) DeSain et al, Farad. Disc. 119, 101 (2001) """, - history = [ - ("Thu Jul 12 16:16:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003DES/KLI4415-4427:4"""), - ("Wed Jul 18 13:27:00 2012","Sean Troiano ","action","""Removed invalid pressure range according to http://pubs.acs.org/doi/abs/10.1021/jp0221946"""), - ], ) entry( @@ -20204,9 +19248,6 @@ 2) The data are used in a 3rd law derivation of the heat of formation for cyclopentadienyl radical of Delta Hf,0=65.4 kJ/mole and Delta Hf,298=62.4 kJ/mole. 3) Extensive discussion of the fall-off behavior is given. """, - history = [ - ("Thu Jul 12 16:17:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001ROY/BRA821-833:2"""), - ], ) entry( @@ -20274,9 +19315,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:17:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997BUR/DVI505-514:2"""), - ], ) entry( @@ -20340,9 +19378,6 @@ Reaction PES was studied using quantum chemistry. Rate constants were calculated as functions of temperature and pressure using variational transition state theory, RRKM, and master equation analysis of falloff effects. """, - history = [ - ("Thu Jul 12 16:17:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004TOK/MOS139-151:1"""), - ], ) entry( @@ -20404,9 +19439,6 @@ PrIMe Reaction: r00010419 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 16:17:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001BAC/MAC2467-2473:1"""), - ], ) entry( @@ -20470,9 +19502,6 @@ Reaction PES was studied using quantum chemistry. Rate constants were calculated as functions of temperature and pressure using variational transition state theory, RRKM, and master equation analysis of falloff effects. """, - history = [ - ("Thu Jul 12 16:17:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004TOK/MOS139-151:3"""), - ], ) entry( @@ -20547,10 +19576,6 @@ Miller and Klippenstein, IJCK 33, 654 (2001) DeSain et al, Farad. Disc. 119, 101 (2001) """, - history = [ - ("Thu Jul 12 16:17:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003DES/KLI4415-4427:7"""), - ("Wed Jul 18 13:27:00 2012","Sean Troiano ","action","""Removed invalid pressure range according to http://pubs.acs.org/doi/abs/10.1021/jp0221946"""), - ], ) entry( @@ -20624,9 +19649,6 @@ PrIMe Reaction: r00010765 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010765/rk00000002.xml """, - history = [ - ("Thu Jul 12 16:18:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962BLA/HIN36:5"""), - ], ) entry( @@ -20702,9 +19724,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:24:08 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977TRE/WRI817:1"""), - ], ) entry( @@ -20774,9 +19793,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:25:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960KIR/KNO1296-1303:3"""), - ], ) entry( @@ -20847,9 +19863,6 @@ Excitation technique: Thermal Analytical technique: Chemiluminescence """, - history = [ - ("Thu Jul 12 16:25:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975ABU/LIS65:1"""), - ], ) entry( @@ -20914,9 +19927,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:26:59 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982MOR/PIL1323:2"""), - ], ) entry( @@ -20982,9 +19992,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:29:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997SEH/SEH627-636:2"""), - ], ) entry( @@ -21048,9 +20055,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:29:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997MAR/SZE5155-5167:2"""), - ], ) entry( @@ -21116,9 +20120,6 @@ Analytical technique: Mass spectrometry Note: Invalid activation energy uncertainty (102.268) found and ignored """, - history = [ - ("Thu Jul 12 16:29:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996HOY/NAC505-512:2"""), - ], ) entry( @@ -21194,9 +20195,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Wed Aug 01 11:07:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970TRE2805-2811:3"""), - ], ) entry( @@ -21266,9 +20264,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Wed Aug 01 11:09:18 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981NGU/KIN3130:4"""), - ], ) entry( @@ -21349,9 +20344,6 @@ Rate constant was derived by fitting the early OH formation profiles. """, - history = [ - ("Thu Jul 12 16:05:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005VAS/DAV98-109:3"""), - ], ) entry( @@ -21428,9 +20420,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 16:05:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992SAH/RIG637-643:1"""), - ], ) entry( @@ -21506,9 +20495,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:05:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984MUL/LOU148-152:1"""), - ], ) entry( @@ -21582,9 +20568,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:05:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968BEN/SPO1182-1186:1"""), - ], ) entry( @@ -21660,9 +20643,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:05:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960KIR/KNO1296-1303:1"""), - ], ) entry( @@ -21746,9 +20726,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:05:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984BAL/DRE2827:3"""), - ], ) entry( @@ -21833,9 +20810,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:05:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965TSA352-359:2"""), - ], ) entry( @@ -21914,9 +20888,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:05:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989BRO/KIN251-266:3"""), - ], ) entry( @@ -21988,9 +20959,6 @@ PrIMe Reaction: r00005511 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005511/rk00000001.xml """, - history = [ - ("Thu Jul 12 16:08:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:18"""), - ], ) entry( @@ -22058,9 +21026,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:09:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996MAR/SZE333-339:1"""), - ], ) entry( @@ -22142,9 +21107,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:09:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970TRE2805-2811:2"""), - ], ) entry( @@ -22222,9 +21184,6 @@ PrIMe Reaction: r00007547 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:09:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976TSA173:7"""), - ], ) entry( @@ -22303,9 +21262,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007602/rk00000001.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:09:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976TSA173:8"""), - ], ) entry( @@ -22373,9 +21329,6 @@ PrIMe Reaction: r00007897 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00007897/rk00000001.xml """, - history = [ - ("Thu Jul 12 16:10:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:24"""), - ], ) entry( @@ -22439,9 +21392,6 @@ PrIMe Reaction: r00008426 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00008426/rk00000001.xml """, - history = [ - ("Thu Jul 12 16:10:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:26"""), - ], ) entry( @@ -22518,9 +21468,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:10:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967LEG/THY2504-2509:1"""), - ], ) entry( @@ -22596,9 +21543,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:10:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1952REB/LAI574-577:1"""), - ], ) entry( @@ -22675,9 +21619,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:10:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1938HAR/EGE1-18:1"""), - ], ) entry( @@ -22751,9 +21692,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:11:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981KIN273:2"""), - ], ) entry( @@ -22830,9 +21768,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:11:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA687:2"""), - ], ) entry( @@ -22907,9 +21842,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:11:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977KIN907:1"""), - ], ) entry( @@ -22995,9 +21927,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987DAV/BAR644:1"""), - ], ) entry( @@ -23084,9 +22013,6 @@ The authors state the rate parameters are strictly applicable between 200-2000 K but that they should provide reasonable predictions up to about 2700 K. """, - history = [ - ("Thu Jul 12 16:12:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006KLI/GEO1133-1147:7"""), - ], ) entry( @@ -23162,9 +22088,6 @@ Time resolution: In real time Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:13:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997DIL/STO956-960:1"""), - ], ) entry( @@ -23234,9 +22157,6 @@ PrIMe Reaction: r00009827 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 16:13:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999CHE/BOZ9731-9769:1"""), - ], ) entry( @@ -23308,9 +22228,6 @@ PrIMe Reaction: r00010093 Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 16:13:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:79"""), - ], ) entry( @@ -23386,9 +22303,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:13:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982TUL/MAC3812-3819:1"""), - ], ) entry( @@ -23464,9 +22378,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:13:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969GOL/GAC2136:2"""), - ], ) entry( @@ -23539,9 +22450,6 @@ Uncertainty: 2.51 Bath gas: CH2=C=CHCH(CH3)C≡CH """, - history = [ - ("Thu Jul 12 16:13:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972THR273:2"""), - ], ) entry( @@ -23615,9 +22523,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:13:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991ROT/BAU1453-1460:2"""), - ], ) entry( @@ -23688,9 +22593,6 @@ u""" PrIMe Reaction: r00010093 """, - history = [ - ("Thu Jul 12 16:13:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:23"""), - ], ) entry( @@ -23766,9 +22668,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:13:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976SAK/NOH152:1"""), - ], ) entry( @@ -23843,9 +22742,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:13:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971DOE/TOS5299:1"""), - ], ) entry( @@ -23921,9 +22817,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:13:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969GOL/GAC2136:1"""), - ], ) entry( @@ -23999,9 +22892,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:13:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967AKE/THR124:1"""), - ], ) entry( @@ -24077,9 +22967,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:13:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966HOM/LOS2211-2217:1"""), - ], ) entry( @@ -24155,9 +23042,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:13:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1960RUZ/BRY827-834:1"""), - ], ) entry( @@ -24234,9 +23118,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010096/rk00000001.xml Uncertainty: 1.5 """, - history = [ - ("Thu Jul 12 16:14:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:82"""), - ], ) entry( @@ -24315,9 +23196,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 16:14:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965TAN7436:1"""), - ], ) entry( @@ -24394,9 +23272,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010107/rk00000001.xml Uncertainty: 2.0 """, - history = [ - ("Thu Jul 12 16:14:48 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:89"""), - ], ) entry( @@ -24475,9 +23350,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:14:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979KIN1071:2"""), - ], ) entry( @@ -24557,9 +23429,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:14:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA1119:3"""), - ], ) entry( @@ -24628,15 +23497,10 @@ year = "2005", url = "http://kinetics.nist.gov/kinetics/Detail?id=2005YAH/DJE1137-1145:0", ), - referenceType = "", - shortDesc = u"""""", longDesc = u""" PrIMe Reaction: r00010107 """, - history = [ - ("Thu Jul 12 16:14:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2005YAH/DJE1137-1145:0"""), - ], ) entry( @@ -24719,9 +23583,6 @@ Excitation technique: Direct photolysis Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:15:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978ARR/KIR3016:2"""), - ], ) entry( @@ -24808,9 +23669,6 @@ The authors state the rate parameters are strictly applicable between 200-2000 K but that they should provide reasonable predictions up to about 2700 K. """, - history = [ - ("Thu Jul 12 16:15:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006KLI/GEO1133-1147:8"""), - ], ) entry( @@ -24891,9 +23749,6 @@ u""" PrIMe Reaction: r00010169 """, - history = [ - ("Thu Jul 12 16:15:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984BAL/DRE2827:2"""), - ], ) entry( @@ -24975,9 +23830,6 @@ PrIMe Reaction: r00010169 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:15:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA821:2"""), - ], ) entry( @@ -25062,9 +23914,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:15:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984BAL/DRE2827:1"""), - ], ) entry( @@ -25148,9 +23997,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:15:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA821:1"""), - ], ) entry( @@ -25232,9 +24078,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:15:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974GOL/ALF359:2"""), - ], ) entry( @@ -25318,9 +24161,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:15:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965TSA352-359:1"""), - ], ) entry( @@ -25399,9 +24239,6 @@ u""" PrIMe Reaction: r00010169 """, - history = [ - ("Thu Jul 12 16:15:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979FOR100-108:1"""), - ], ) entry( @@ -25469,9 +24306,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Thu Jul 12 16:24:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985KIE/MIZ2013-2019:1"""), - ], ) entry( @@ -25539,9 +24373,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:24:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985KER/WU789:2"""), - ], ) entry( @@ -25608,9 +24439,6 @@ Uncertainty: 3.1600001 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:24:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985HSU/LIN623:2"""), - ], ) entry( @@ -25679,9 +24507,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:24:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985HSU/LIN623:1"""), - ], ) entry( @@ -25744,9 +24569,6 @@ u""" PrIMe Reaction: r00011174 """, - history = [ - ("Thu Jul 12 16:24:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006SIV/BRE285-305:2"""), - ], ) entry( @@ -25812,9 +24634,6 @@ PrIMe Reaction: r00011174 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:24:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988RAO/SKI2442:1"""), - ], ) entry( @@ -25881,9 +24700,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011174/rk00000006.xml Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:24:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971ASA/FUJ1-12:1"""), - ], ) entry( @@ -25947,9 +24763,6 @@ PrIMe Reaction: r00011580 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011580/rk00000002.xml """, - history = [ - ("Thu Jul 12 16:25:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:25"""), - ], ) entry( @@ -26019,9 +24832,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 16:26:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992SAH/RIG637-643:3"""), - ], ) entry( @@ -26097,9 +24907,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:27:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970TSA23:2"""), - ], ) entry( @@ -26171,9 +24978,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:29:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992STA/KIN781-790:2"""), - ], ) entry( @@ -26241,9 +25045,6 @@ PrIMe Reaction: r00015452 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015452/rk00000001.xml """, - history = [ - ("Thu Jul 12 16:29:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1985DEA4600-4608:39"""), - ], ) entry( @@ -26321,9 +25122,6 @@ Time resolution: In real time Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:30:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997MAR/SZE5155-5167:6"""), - ], ) entry( @@ -26399,9 +25197,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:30:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967LOU/LAI2785-2793:2"""), - ], ) entry( @@ -26477,9 +25272,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:30:36 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981KIN/NGU255:2"""), - ], ) entry( @@ -26548,9 +25340,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:01:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969HOL/MUL177:2"""), - ], ) entry( @@ -26620,9 +25409,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:03:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973KNO/SCH271:3"""), - ], ) entry( @@ -26692,9 +25478,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:05:16 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975SCH/PLA660:2"""), - ], ) entry( @@ -26772,9 +25555,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Wed Aug 01 11:08:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980TRE266:1"""), - ], ) entry( @@ -26852,9 +25632,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 11:14:55 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982TRE3131:1"""), - ], ) entry( @@ -26925,9 +25702,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00011454/rk00000001.xml Bath gas: N2 """, - history = [ - ("Wed Aug 01 12:33:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989WES/DEA8171-8180:20"""), - ], ) entry( @@ -27004,9 +25778,6 @@ Analytical technique: Vis-UV absorption Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 16:09:05 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990CHO/LIN491-504:2"""), - ], ) entry( @@ -27090,9 +25861,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:09:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997HER/MAN5494-5499:4"""), - ], ) entry( @@ -27183,9 +25951,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:09:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1980BAL/WAL825:1"""), - ], ) entry( @@ -27275,9 +26040,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:09:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970TSA311:3"""), - ], ) entry( @@ -27368,9 +26130,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:09:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966TSA4283-4295:2"""), - ], ) entry( @@ -27463,9 +26222,6 @@ The authors state the rate parameters are strictly applicable between 200-2000 K but that they should provide reasonable predictions up to about 2700 K. """, - history = [ - ("Thu Jul 12 16:09:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006KLI/GEO1133-1147:9"""), - ], ) entry( @@ -27552,9 +26308,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:09:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976TSA173:6"""), - ], ) entry( @@ -27645,9 +26398,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:09:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969TSA245:3"""), - ], ) entry( @@ -27729,9 +26479,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:09:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984TSA1543:3"""), - ], ) entry( @@ -27818,9 +26565,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:10:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976TSA173:11"""), - ], ) entry( @@ -27895,9 +26639,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:10:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974SCH/KNO415:2"""), - ], ) entry( @@ -27984,9 +26725,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:10:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973TSA651:2"""), - ], ) entry( @@ -28068,9 +26806,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:11:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981KIN/NGU255:1"""), - ], ) entry( @@ -28153,9 +26888,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00009783/rk00000001.xml Uncertainty: 1.5 """, - history = [ - ("Thu Jul 12 16:12:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:76"""), - ], ) entry( @@ -28238,9 +26970,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010126/rk00000001.xml Uncertainty: 3.0 """, - history = [ - ("Thu Jul 12 16:15:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991TSA221-273:105"""), - ], ) entry( @@ -28310,9 +27039,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using RRKM / master equation analysis. Rate constants were calculated for wide ranges of temperatures and pressures """, - history = [ - ("Thu Jul 12 16:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006XU/LIN1672-1677:3"""), - ], ) entry( @@ -28380,9 +27106,6 @@ Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using RRKM / master equation analysis. Rate constants were calculated for wide ranges of temperatures and pressures """, - history = [ - ("Thu Jul 12 16:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006XU/LIN1672-1677:2"""), - ], ) entry( @@ -28450,9 +27173,6 @@ Extensive thermochemical data for reactants, products, and transition states are presented. """, - history = [ - ("Thu Jul 12 16:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ZHU/BOZ3696-3703:4"""), - ], ) entry( @@ -28521,9 +27241,6 @@ Extensive thermochemical data for reactants, products, and transition states are presented. """, - history = [ - ("Thu Jul 12 16:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003ZHU/BOZ3696-3703:7"""), - ], ) entry( @@ -28591,9 +27308,6 @@ PrIMe Reaction: r00010358 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010358/rk00000004.xml """, - history = [ - ("Thu Jul 12 16:17:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989LOV/BRE547-560:1"""), - ], ) entry( @@ -28676,9 +27390,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:17:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA687:4"""), - ], ) entry( @@ -28751,9 +27462,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00010761/rk00000001.xml Note: Invalid activation energy uncertainty (0.299) found and ignored """, - history = [ - ("Thu Jul 12 16:18:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999TOK/PAR3636-3645:2"""), - ], ) entry( @@ -28825,10 +27533,6 @@ Time resolution: In real time Analytical technique: GC-MS """, - history = [ - ("Thu Jul 12 16:18:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2000LIF/SUS1733-1739:5"""), - ("Wed Jul 18 15:28:00 2012","Sean Troiano ","action","""Removed invalid pressure range according to http://www.sciencedirect.com/science/article/pii/S0082078400805743"""), - ], ) entry( @@ -28902,9 +27606,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Thu Jul 12 16:18:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987PAM/KER2148:2"""), - ], ) entry( @@ -28973,9 +27674,6 @@ u""" PrIMe Reaction: r00010761 """, - history = [ - ("Thu Jul 12 16:18:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007CAV/MAN3959-3969:8"""), - ], ) entry( @@ -29047,9 +27745,6 @@ Rate constant values were determined from combinig theoretical rate constanst for the reverse reaction and critically evaluated value of reaction enthalpy. """, - history = [ - ("Thu Jul 12 16:18:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006SIV/TRA9388-9399:1"""), - ], ) entry( @@ -29121,9 +27816,6 @@ Rate constant values were determined from combinig theoretical rate constanst for the reverse reaction and critically evaluated value of reaction enthalpy. """, - history = [ - ("Thu Jul 12 16:18:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006SIV/TRA9388-9399:2"""), - ], ) entry( @@ -29208,9 +27900,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:20:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989BRO/KIN251-266:6"""), - ], ) entry( @@ -29291,9 +27980,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:26:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991ROT/BAU1453-1460:4"""), - ], ) entry( @@ -29375,9 +28061,6 @@ Rate expressions reported are derived from ab initio transition states using QRRK analysis of the chemically activated reaction pathways. We have only abstracted rate expressions from the paper for 1 atm and 300-900 K. For other pressures and at higher temperatures see paper. """, - history = [ - ("Thu Jul 12 16:30:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004SUN/BOZ1694-1711:1"""), - ], ) entry( @@ -29460,9 +28143,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:31:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA687:8"""), - ], ) entry( @@ -29549,9 +28229,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Wed Aug 01 13:10:04 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969TSA245:4"""), - ], ) entry( @@ -29626,9 +28303,6 @@ Uncertainty: 1.58 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:05:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989BAC6880-6881:1"""), - ], ) entry( @@ -29705,9 +28379,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:05:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1993ARE/LOU7914-7925:1"""), - ], ) entry( @@ -29781,9 +28452,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:05:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989SUR/KAF1423-1429:4"""), - ], ) entry( @@ -29859,9 +28527,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:05:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989MAC/DOO664-670:1"""), - ], ) entry( @@ -29937,9 +28602,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:05:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988BRU/GEE327-333:10"""), - ], ) entry( @@ -30015,9 +28677,6 @@ Excitation technique: Thermal Analytical technique: IR absorption """, - history = [ - ("Thu Jul 12 16:05:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986LIN/LIN425:1"""), - ], ) entry( @@ -30095,9 +28754,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:05:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975PAU/BAC3330:1"""), - ], ) entry( @@ -30186,9 +28842,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:08:28 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984TSA1543:2"""), - ], ) entry( @@ -30284,9 +28937,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:08:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1983DOO/MAC29:1"""), - ], ) entry( @@ -30378,9 +29028,6 @@ PrIMe Reaction: r00005574 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00005574/rk00000001.xml """, - history = [ - ("Thu Jul 12 16:08:37 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962BLA/HIN36:7"""), - ], ) entry( @@ -30477,9 +29124,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:09:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969TSA245:2"""), - ], ) entry( @@ -30577,9 +29221,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:09:52 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972TSA143:1"""), - ], ) entry( @@ -30677,9 +29318,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:09:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972TSA143:2"""), - ], ) entry( @@ -30773,9 +29411,6 @@ PrIMe Reaction: r00009780 Bath gas: Ar """, - history = [ - ("Thu Jul 12 16:12:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA821:5"""), - ], ) entry( @@ -30869,9 +29504,6 @@ PrIMe Reaction: r00009780 Bath gas: N2 """, - history = [ - ("Thu Jul 12 16:12:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978ATR/BAL366:1"""), - ], ) entry( @@ -30967,9 +29599,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAL/HIS1165:1"""), - ], ) entry( @@ -31065,9 +29694,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979WAL/TSA867:1"""), - ], ) entry( @@ -31163,9 +29789,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA821:6"""), - ], ) entry( @@ -31261,9 +29884,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TAY/MIL1245:1"""), - ], ) entry( @@ -31357,9 +29977,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:12:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1974GOL/ALF359:4"""), - ], ) entry( @@ -31456,9 +30073,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:12:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966TSA4283-4295:3"""), - ], ) entry( @@ -31557,9 +30171,6 @@ The authors state the rate parameters are strictly applicable between 200-2000 K but that they should provide reasonable predictions up to about 2700 K. """, - history = [ - ("Thu Jul 12 16:12:13 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2006KLI/GEO1133-1147:10"""), - ], ) entry( @@ -31625,9 +30236,6 @@ PrIMe Reaction: r00011168 Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Thu Jul 12 16:24:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2008DAS/BOZ3566-3575:2"""), - ], ) entry( @@ -31697,9 +30305,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:24:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986GRE/COL434:2"""), - ], ) entry( @@ -31788,9 +30393,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:26:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992TSA/WAL8378-8384:8"""), - ], ) entry( @@ -31877,9 +30479,6 @@ Excitation technique: Thermal Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:29:45 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991ROT/BAU1453-1460:3"""), - ], ) entry( @@ -31966,9 +30565,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:29:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970EAS/PHI331:3"""), - ], ) entry( @@ -32057,9 +30653,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 16:29:50 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1939HAR126-146:1"""), - ], ) entry( @@ -32146,9 +30739,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:30:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968YEE/THY1296:4"""), - ], ) entry( @@ -32237,9 +30827,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:30:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967LEG/THY2504-2509:2"""), - ], ) entry( @@ -32327,9 +30914,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:30:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1967HUG/PHI894-897:3"""), - ], ) entry( @@ -32423,9 +31007,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:30:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973TSA929:7"""), - ], ) entry( @@ -32514,9 +31095,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:30:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978TSA687:6"""), - ], ) entry( @@ -32588,9 +31166,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Wed Aug 01 12:23:19 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994YU/LIN9571-9576:1"""), - ], ) entry( @@ -32670,9 +31245,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:06:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989SUR/KAF1423-1429:5"""), - ], ) entry( @@ -32753,9 +31325,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:06:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977COL/ZAB161:1"""), - ], ) entry( @@ -32854,9 +31423,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:09:07 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990ENG/KRE155-160:1"""), - ], ) entry( @@ -32931,9 +31497,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013891/rk00000002.xml Bath gas: N2 """, - history = [ - ("Wed Aug 01 13:27:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996LAY/BOZ6543-6554:4"""), - ], ) entry( @@ -33008,9 +31571,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00013891/rk00000003.xml Bath gas: N2 """, - history = [ - ("Wed Aug 01 13:28:42 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996LAY/BOZ6543-6554:5"""), - ], ) entry( @@ -33093,9 +31653,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:05:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1989SUR/KAF1423-1429:3"""), - ], ) entry( @@ -33185,9 +31742,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:05:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990BRA/HIP6305-6316:2"""), - ], ) entry( @@ -33277,9 +31831,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:05:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981ROB/STE445:1"""), - ], ) entry( @@ -33372,9 +31923,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:05:46 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1952LEI/SZW844-847:1"""), - ], ) entry( @@ -33464,9 +32012,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Vis-UV absorption """, - history = [ - ("Thu Jul 12 16:05:47 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990BRA/HIP6305-6316:12"""), - ], ) entry( @@ -33558,9 +32103,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:06:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1963EST/KER3873:3"""), - ], ) entry( @@ -33661,9 +32203,6 @@ Consistent with previous data, but slightly lower rate. """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999CAF/JOR37-42:1"""), - ], ) entry( @@ -33764,9 +32303,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1996KOR/SER253-273:1"""), - ], ) entry( @@ -33865,9 +32401,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1994SER/NAC227-246:5"""), - ], ) entry( @@ -33968,9 +32501,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1991SWA2157-2159:2"""), - ], ) entry( @@ -34071,9 +32601,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987BAT/ROB391:1"""), - ], ) entry( @@ -34173,9 +32700,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAT/ROB172:1"""), - ], ) entry( @@ -34275,9 +32799,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981ALA/SEL1036:5"""), - ], ) entry( @@ -34377,9 +32898,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1979LOU/LIU2201:3"""), - ], ) entry( @@ -34480,9 +32998,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1976LEW581-585:1"""), - ], ) entry( @@ -34583,9 +33098,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973PER/GOL55:1"""), - ], ) entry( @@ -34685,9 +33197,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971CAD/TRO2296:2"""), - ], ) entry( @@ -34787,9 +33296,6 @@ Analytical technique: Gas chromatography Note: Invalid activation energy uncertainty (335.073) found and ignored """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1970RET/COU2455:1"""), - ], ) entry( @@ -34890,9 +33396,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968SHA/PRI2721:1"""), - ], ) entry( @@ -34991,9 +33494,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1965BAK/SHA6965:1"""), - ], ) entry( @@ -35093,9 +33593,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1962BAT/BEN895:1"""), - ], ) entry( @@ -35196,9 +33693,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1961MUL/WIL534-544:1"""), - ], ) entry( @@ -35298,9 +33792,6 @@ Excitation technique: Thermal Analytical technique: Laser schlieren """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1959BLA/KUT1462:1"""), - ], ) entry( @@ -35400,9 +33891,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1957BLA/KUT1462:1"""), - ], ) entry( @@ -35500,9 +33988,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1957BIR/DAN154-164:1"""), - ], ) entry( @@ -35600,9 +34085,6 @@ Analytical technique: Other (direct) Note: Invalid activation energy uncertainty (8314.472) found and ignored """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1954PRI/PRI1425:3"""), - ], ) entry( @@ -35702,9 +34184,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1952LOS/TIC907-914:1"""), - ], ) entry( @@ -35804,9 +34283,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1952JAQ/ROB6005:1"""), - ], ) entry( @@ -35907,9 +34383,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1952BRI/VOL25:1"""), - ], ) entry( @@ -36009,9 +34482,6 @@ Excitation technique: Thermal Analytical technique: Pressure measurement """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1951MUR/ROB698:1"""), - ], ) entry( @@ -36112,9 +34582,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:07:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1948RAL/RUS88-94:1"""), - ], ) entry( @@ -36197,9 +34664,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:11:21 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ROB/STE3224-3229:2"""), - ], ) entry( @@ -36305,9 +34769,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:26:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972TSA143:3"""), - ], ) entry( @@ -36392,9 +34853,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:26:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1955REM/SZW909-913:2"""), - ], ) entry( @@ -36496,9 +34954,6 @@ Excitation technique: Thermal Analytical technique: Electron spin resonance (ESR or EPR) """, - history = [ - ("Thu Jul 12 16:26:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987SAH/RIG2035:1"""), - ], ) entry( @@ -36596,9 +35051,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Wed Aug 01 13:30:14 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1968WAL/PHI2103-2106:1"""), - ], ) entry( @@ -36693,9 +35145,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:11:33 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990WAL/TSA3324:4"""), - ], ) entry( @@ -36792,9 +35241,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:25:20 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1955REM/SZW909-913:1"""), - ], ) entry( @@ -36883,9 +35329,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Mass spectrometry """, - history = [ - ("Wed Aug 01 12:21:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997PAR/LIN14-18:2"""), - ], ) entry( @@ -36996,9 +35439,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Wed Aug 01 15:06:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1973PER/GOL55:2"""), - ], ) entry( @@ -37091,9 +35531,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:06:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1984ROS/MCM5031:2"""), - ], ) entry( @@ -37185,9 +35622,6 @@ Time resolution: In real time Analytical technique: Gas chromatography """, - history = [ - ("Thu Jul 12 16:06:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1997VAN/DOR5404-5411:1"""), - ], ) entry( @@ -37279,9 +35713,6 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:09:03 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1956CLA/PRI2136-2140:4"""), - ], ) entry( @@ -37380,9 +35811,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:10:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ROB/STE3224-3229:1"""), - ], ) entry( @@ -37487,9 +35915,6 @@ Excitation technique: Thermal Analytical technique: Mass spectrometry """, - history = [ - ("Thu Jul 12 16:11:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986ROB/STE3224-3229:3"""), - ], ) entry( @@ -37634,8 +36059,5 @@ Excitation technique: Thermal Analytical technique: Other (direct) """, - history = [ - ("Thu Jul 12 16:31:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995ROT/HUN1119-1122:2"""), - ], ) diff --git a/input/kinetics/families/R_Recombination/depository.py b/input/kinetics/families/R_Recombination/depository.py index 11e6e62e34..10698a3b6a 100644 --- a/input/kinetics/families/R_Recombination/depository.py +++ b/input/kinetics/families/R_Recombination/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index bbbdc50206..e909aa2fbd 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -25,16 +25,11 @@ 1 * R 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45,16 +40,11 @@ 1 * H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65,16 +55,11 @@ 1 * S 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85,16 +70,11 @@ 1 * Ss 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -106,16 +86,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -127,16 +102,11 @@ 2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -148,16 +118,11 @@ 2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -169,16 +134,11 @@ 2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -190,16 +150,11 @@ 2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -212,16 +167,11 @@ 3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -234,16 +184,11 @@ 3 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -255,16 +200,11 @@ 2 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -276,16 +216,11 @@ 2 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -297,16 +232,11 @@ 2 C 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -318,16 +248,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -339,16 +264,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -360,16 +280,11 @@ 2 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -381,16 +296,11 @@ 2 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -402,16 +312,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -423,16 +328,11 @@ 2 O 1 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -445,16 +345,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -467,16 +362,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -489,16 +379,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -511,16 +396,11 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -533,16 +413,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -555,16 +430,11 @@ 3 Cd 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -577,16 +447,11 @@ 3 {Cb,Cbf} 0 {1,B} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -599,16 +464,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -621,16 +481,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -643,16 +498,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -665,16 +515,11 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -687,16 +532,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -709,16 +549,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -731,16 +566,11 @@ 3 Sd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -753,16 +583,11 @@ 3 Sd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -775,16 +600,11 @@ 3 Sd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -797,16 +617,11 @@ 3 Sd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -820,16 +635,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -843,16 +653,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -866,16 +671,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -889,16 +689,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -912,16 +707,11 @@ 4 Cd 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -935,16 +725,11 @@ 4 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -958,16 +743,11 @@ 4 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -981,16 +761,11 @@ 4 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1004,16 +779,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1027,16 +797,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1050,16 +815,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1073,16 +833,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1096,16 +851,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1119,16 +869,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1142,16 +887,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1165,16 +905,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1188,16 +923,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1211,16 +941,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1234,16 +959,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1257,16 +977,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1280,16 +995,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1303,16 +1013,11 @@ 4 Cd 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1326,16 +1031,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1349,16 +1049,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1372,16 +1067,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1395,16 +1085,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1419,16 +1104,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1443,16 +1123,11 @@ 5 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1466,16 +1141,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1489,16 +1159,11 @@ 4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1512,16 +1177,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1535,16 +1195,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1558,16 +1213,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1581,16 +1231,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1604,16 +1249,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1627,16 +1267,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1650,16 +1285,11 @@ 4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1673,16 +1303,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1696,16 +1321,11 @@ 4 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1719,16 +1339,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1742,16 +1357,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1765,16 +1375,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1788,16 +1393,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1811,16 +1411,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1835,16 +1430,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1859,16 +1449,11 @@ 5 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1882,16 +1467,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1905,16 +1485,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1928,16 +1503,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1951,16 +1521,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1975,16 +1540,11 @@ 5 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1999,16 +1559,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2022,16 +1577,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2043,16 +1593,11 @@ 2 R!H 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2064,16 +1609,11 @@ 2 {N3t,N5t} 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2087,16 +1627,11 @@ 4 N 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2110,16 +1645,11 @@ 4 N3s 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2130,16 +1660,11 @@ 1 * {N3s,N3d} 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2150,16 +1675,11 @@ 1 * N3s 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2172,16 +1692,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2194,16 +1709,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2216,16 +1726,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2237,16 +1742,11 @@ 2 R!H 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2257,16 +1757,11 @@ 1 * {N5s,N5d,N5t} 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -2277,16 +1772,11 @@ 1 * N5d 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Nov 4 10:25:25 2013","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) tree( @@ -2409,8 +1899,6 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index 929d5a594b..73fbb712db 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -18,8 +18,6 @@ is apparently not causing a problem """ -recommended = True - entry( index = 424, label = "Y_rad;Y_rad", @@ -39,17 +37,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71,8 +64,6 @@ Tmin = (278, 'K'), Tmax = (372, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Dingle et al. [167]""", longDesc = @@ -85,9 +76,6 @@ ***high probability of inaccuracy*** Checked by Greg Magoon; I suspect the parameters in the paper come from a different reaction (maybe H + C2H2 -> products?); (even if it was the correct reaction, the parameters used by NIST and RMG appear to be based off of values from the abstract, but p. 1637 seems to suggest that it may be more complicated, perhaps a collision theory-type form as alluded to in the abstract...p. 1637 states "In calculating E1 allowance was made for the term T^1/2 appearing in the frequency factor.";if this is the case, then the NIST record is inaccurate; almost all the other papers in NIST database report 3rd order rate constant, which is proportional to [M]; the best assessment I have found is Stace and Murrell, IJCK, v. 10, p. 197-212, which seems to suggest bimolecular rate constant of at least ~10^14 at high pressure (over 3 orders of magnitude higher than this value); this paper and Troe, Ann. Rev. Phys. Chem. 1978. 29: 223-250. make reference to "diffusion" limitations at very high pressure; another (relatively minor) consideration is that we will probably want to divide the reported rate coefficient by 2 to correctly account for stoichiometry """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -112,8 +100,6 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Takahashi et al. [168] Transition state theory.""", longDesc = @@ -126,9 +112,6 @@ NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1994TAK/MOM74-85:2 Verified by Greg Magoon: RMG value agrees with NIST record, and the points in the NIST record agree with the values in Table 3 in the paper within 10%; note that a 3000K data point is also available in the paper, but doesn't seem to be considered in the NIST fit; also, note that a lot of other data for this reaction is available on the NIST site and in the paper """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -153,8 +136,6 @@ Tmin = (300, 'K'), Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = @@ -177,9 +158,6 @@ (since no new experimental data had been reported since). MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -203,8 +181,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Sillensen et al [169]""", longDesc = @@ -217,9 +193,6 @@ ***NHP*** Verified by Greg Magoon; I changed the DA uncertainty from (times/divide)1.1 to (+/-)1E13, as this is what the abstract reports (also, Table 3 mentions uncertainties in the range of 10%-20%) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -244,17 +217,12 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Warnatz [134] literature review.""", longDesc = u""" [134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -278,8 +246,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Munk et al. [170]""", longDesc = @@ -292,9 +258,6 @@ ***NHP*** Verified by Greg Magoon; I changed the DA uncertainty from (times/divide)1.25 to 0.3E+14, as reported in the paper """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -317,8 +280,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Fahr et al. [171]""", longDesc = @@ -331,9 +292,6 @@ ***NHP*** Verified by Greg Magoon; note that the value in rateLibrary agrees with value reported in abstract, the value in Table III also includes contribution from Rxn. VIID, which apparently dominates at low pressures (p. 3222); DA uncertainty updated, as I have done elsewhere; also, for k, I calculate 1.2044E14 (which is very slightly different from 1.21 used here) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -357,8 +315,6 @@ Tmin = (700, 'K'), Tmax = (1300, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Duran et al. [165]""", longDesc = @@ -371,9 +327,6 @@ NIST Record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:10 Verified by Greg Magoon; RMG and NIST data seem to be the same; presumably, NIST fit is based off of data in Table 3, but the fit isn't quite right, especially at 1500 K ; using the 700 and 1300 table values, I get Ea=1.03 kcal/mol; using 1300 K value, I get A = 5.66E14 cm^3/mol-s; fit seems to be essentially indistinguishable from data at end points, and error is just under 10% at 1000 K...since the NIST fit has a slightly lower maximum error, I will just leave it the way it is; aside: 10^9.7 prefactor mentioned on p. 637 doesn't seem consistent with NIST data or paper data in Table III; this is presumably high-pressure limit since no pressure-dependence is indicated in the table """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -396,8 +349,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [89] literature review.""", longDesc = @@ -419,9 +370,6 @@ (although we do not store them in RMG_database) MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -445,8 +393,6 @@ Tmin = (300, 'K'), Tmax = (1200, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Davis et al. [172] Ackermann et al. [173] Emdee et al. [172b]""", longDesc = @@ -464,9 +410,6 @@ [173]: this contains the uncertainty estimate (see Table 2); I updated the DA uncertainty as I have done elsewhere; this seems to be the actual raw value that was subsequently interpreted/used in the paper cited by Ref. 172; conditions are 300 K and 1 bar, so apparently, the paper cited by Ref. 172 and/or Ref. 172 itself has assumed that it is in high-pressure limit and that it is temperature independent [172b]: see Table III """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -490,8 +433,6 @@ Tmin = (1500, 'K'), Tmax = (1900, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsuboi et al. [174]""", longDesc = @@ -504,9 +445,6 @@ ***NHP*** possible improvement for A (for rho = 1E-4): 6.61E10 Verified by Greg Magoon; three A factors have been reported (for 3 different densities); the value currently used in the rateLibrary appears to come from the middle density: 5E-5 (mol/cm^3, I think);I have assumed that the 2nd two columns in Table II are for the reverse reaction reference for this value is apparently in Japanese (see *** note in Table 2); minor issue: I calculate -19/4.184 = -4.54 kcal/mol (vs. -4.53 in rateLibrary) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -529,8 +467,6 @@ Tmin = (300, 'K'), Tmax = (2100, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Cobos et al. [106]""", longDesc = @@ -540,9 +476,6 @@ H + OH --> H2O """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -570,8 +503,6 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Pesa et al. [175]""", longDesc = @@ -584,9 +515,6 @@ NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1998PES/PIL8526-8536:1 Verified by Greg Magoon; NIST record has slightly different parameters than RMG (it doesn't seem like best-fit parameters are reported in the paper); paper values for k_inf with alpha = 1 appear in Tables 5/11 and values for alpha = 0.7 appear in Tables 6/12; NIST parameters agree within 10% of k_inf values in the paper with alpha = 1 A^-1 (Tables 11) (though in paper, they seem to suggest that alpha = 0.7 A^-1 (Table 6/12) matches experimental data better); I am assuming that their k is for the reaction, as written, so that no factor of two correction is needed; RMG parameters seem to agree with Table 5 values within 10% (agreement may not be quite as good as NIST fit, though it is not immediately obvious which fit is better without looking closer/doing calculations) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -614,8 +542,6 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = @@ -639,9 +565,6 @@ from Refs. 4, 10, 11, and 14 up to 1000K ..." MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -669,8 +592,6 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = @@ -695,9 +616,6 @@ of k_inf is assumed until more definite experimental information is available." MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -725,8 +643,6 @@ Tmin = (713, 'K'), Tmax = (1800, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [176] RRK(M) extrapolation.""", longDesc = @@ -744,9 +660,6 @@ the rateLibrary is probably too narrow; minor: I calculate 1.1E-9*6.022141E23=6.624E14, but rateLibrary has slightly different value of 6.64E14 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -774,8 +687,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] literature review.""", longDesc = @@ -810,9 +721,6 @@ which is somewhat in agreement with the value recommended by Tsang. MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -838,8 +746,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Fahr et al. [171]""", longDesc = @@ -852,9 +758,6 @@ ***NHP*** Verified by Greg Magoon; DA uncertainty updated, as I have done elsewhere """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -881,8 +784,6 @@ Tmin = (300, 'K'), Tmax = (980, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Tokmakov et al. [177]""", longDesc = @@ -895,9 +796,6 @@ ***NHP*** Verified by Greg Magoon; 0.05 kcal barrier changed to 0.046 as reported in paper; uncertainties are in abstract; more precise values appear in Tables 3,4; however, note: in text on p. 3639, A factor uncertainty is expressed as additive on log scale...value is relatively small, so it probably doesn't make that much of a difference; DA uncertainty was added and DE0 uncertainty was refined """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -924,8 +822,6 @@ Tmin = (424, 'K'), Tmax = (972, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Park et al. [178]""", longDesc = @@ -938,9 +834,6 @@ ***NHP*** Verified by Greg Magoon; values appear in Appendix A and (with uncertainty) on p. 649; total pressure around 3 torr (Table II); DA uncertainty was added and DE0 uncertainty was refined """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -967,8 +860,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [89] literature review.""", longDesc = @@ -988,9 +879,6 @@ to high-P limit at low temperatures. MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1016,8 +904,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Hassinen et al [179]""", longDesc = @@ -1030,9 +916,6 @@ paper states reaction occurs close to high pressure limit (p. 742) Verified by Greg Magoon; Note that the paper cites 4 other values for k6 from literature; perhaps uncertainty could be assigned based on these values; also, page 744 discusses "relatively large value of k6" potentially due to other reactions; p. 744: uncertainty estimated to be 20% -> I changed DA uncertainty from 0 to 8.4E+12 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1059,8 +942,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [89] literature review.""", longDesc = @@ -1088,9 +969,6 @@ expression reported in table. MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1116,8 +994,6 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = @@ -1141,9 +1017,6 @@ ... The preferred k_inf is consistent with SACM estimates ..." MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1169,8 +1042,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [89] literature review.""", longDesc = @@ -1189,9 +1060,6 @@ estimated from rates of CH3+CH3=C2H6 and CH3O+CH3O=CH3OOCH3. MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1219,8 +1087,6 @@ Tmin = (300, 'K'), Tmax = (1200, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = @@ -1239,9 +1105,6 @@ agreement." MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1269,8 +1132,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] literature review.""", longDesc = @@ -1290,9 +1151,6 @@ of C2H5+C2H5-->adduct and i-C3H7+i-C3H7-->adduct). MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1320,8 +1178,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] literature review.""", longDesc = @@ -1353,9 +1209,6 @@ and tC4H9+tC4H9-->adduct rxns. MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1382,8 +1235,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [89] literature review.""", longDesc = @@ -1401,9 +1252,6 @@ MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1430,8 +1278,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [89] literature review.""", longDesc = @@ -1449,9 +1295,6 @@ MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1477,8 +1320,6 @@ Tmin = (200, 'K'), Tmax = (400, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Fagerstrom et al. [180]""", longDesc = @@ -1490,9 +1331,6 @@ Verified by Greg Magoon; value reported for k1a,Infinity (high-pressure) appears to be theoretical rather than experimentally based; value in paper is 7.7+/-1.0E13 (rateLibrary originally had 7.69E13 with uncertainty of *1.1, so I changed it to match paper values); there doesn't seem to be an experimental value for k1a, but k(1a+1b) is slightly lower (6.5E13); experimentally, they say no pressure dependence observed in studied pressure range (p. 326) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1520,8 +1358,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] literature review.""", longDesc = @@ -1546,9 +1382,6 @@ fit at high-T). MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1576,8 +1409,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] literature review.""", longDesc = @@ -1607,9 +1438,6 @@ and tC4H9+tC4H9-->adduct rxns. MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1636,8 +1464,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] literature review.""", longDesc = @@ -1661,9 +1487,6 @@ recommended rate coefficient expression MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1689,8 +1512,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [91] literature review.""", longDesc = @@ -1709,9 +1530,6 @@ based on CH3+CH3O-->adduct. MRH 30-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1739,8 +1557,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] literature review.""", longDesc = @@ -1769,9 +1585,6 @@ MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1798,8 +1611,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] literature review.""", longDesc = @@ -1820,9 +1631,6 @@ on rate of rxn tC4H9+CH3-->adduct, but "slightly smaller" MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1849,8 +1657,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] literature review.""", longDesc = @@ -1880,9 +1686,6 @@ tC4H9+tC4H9-->adduct and CH3CO+CH3CO-->adduct rxns MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1908,8 +1711,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [92] literature review.""", longDesc = @@ -1930,9 +1731,6 @@ and CH3O+CH3O-->adduct rxns MRH 31-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1957,8 +1755,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Fahr et al. [171]""", longDesc = @@ -1970,9 +1766,6 @@ Verified by Greg Magoon; DA uncertainty updated, as I have done elsewhere; based on Eqs. 3, 6, it looks like a factor of two correction is not needed """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1997,8 +1790,6 @@ Tmin = (700, 'K'), Tmax = (1300, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Duran et al. [165]""", longDesc = @@ -2011,9 +1802,6 @@ NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:4 Verified by Greg Magoon; value confirmed from paper data in Table III; this is presumably high-pressure limit since no pressure-dependence is indicated in the table """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2039,8 +1827,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [89] literature review.""", longDesc = @@ -2059,9 +1845,6 @@ Authors note that rate expression will be in fall-off region at high temperatures MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2087,8 +1870,6 @@ Tmin = (1100, 'K'), Tmax = (1400, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Heckmann et al. [124]""", longDesc = @@ -2098,9 +1879,6 @@ Phenyl + Phenyl --> Biphenyl """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2126,8 +1904,6 @@ Tmin = (300, 'K'), Tmax = (500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Park et al. [181]""", longDesc = @@ -2140,9 +1916,6 @@ ***NHP*** Verified by Greg Magoon: total pressure ~7 torr; DA uncertainty changed to additive, as reported in paper, and DE0 uncertainty was refined """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2167,8 +1940,6 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Stoeckel et al. [182]""", longDesc = @@ -2181,9 +1952,6 @@ ***NHP*** Verified by Greg Magoon: the existing k in the rateLibrary appeared to be off by a factor of two, since the paper uses d[HCO]/dt=-k*[HCO]^2; they report k=(5+/-2)*10^-11 molecules^-1*cm^3/s (references 9, 19, and 20 in this paper could have better data); I think in rateLibrary, we should have half of this (2.5 +/- 1), so I have changed the value in the rateLibrary accordingly (with 2nd opinion to confirm from MRH) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2209,8 +1977,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [89] literature review.""", longDesc = @@ -2229,9 +1995,6 @@ the default value the authors assign for recombination rxns) MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2257,8 +2020,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [89] literature review.""", longDesc = @@ -2276,9 +2037,6 @@ MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2302,8 +2060,6 @@ Tmin = (200, 'K'), Tmax = (400, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""DeMore et al. [183] literature review.""", longDesc = @@ -2332,9 +2088,6 @@ MRH 1-Sept-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2358,8 +2111,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Tsang [89] literature review.""", longDesc = @@ -2379,9 +2130,6 @@ MRH 28-Aug-2009 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2406,8 +2154,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation.""", longDesc = @@ -2415,9 +2161,6 @@ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation, based on half that recommended by Allara and Shaw [146] for H (rad) and R (rad) recombination reactions """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2445,8 +2188,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation.""", longDesc = @@ -2454,9 +2195,6 @@ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation, based on recommendations of Tsang [92] for CH3 + tC4H9 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2484,8 +2222,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation.""", longDesc = @@ -2493,9 +2229,6 @@ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation based on half Tsang's [91] recommendation for CH3 + iC3H7 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2523,8 +2256,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation.""", longDesc = @@ -2532,9 +2263,6 @@ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation for neoC5H11 + iC3H7, similar to tC4H9 + iC4H9 """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2562,8 +2290,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [8] estimation.""", longDesc = @@ -2573,9 +2299,6 @@ values from literature for smaller alkyl, based upon the consideration that rate constants decrease with the increasing size of R radical. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2599,8 +2322,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's [159] estimation.""", longDesc = @@ -2613,9 +2334,6 @@ *NHP = Not necessarily at high pressure limit """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2638,8 +2356,6 @@ Tmin = (298, 'K'), Tmax = (6000, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Duchovic et al. [142] RRK(M) extrapolation. Probably could do better.""", longDesc = @@ -2682,9 +2398,6 @@ Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2707,8 +2420,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Cobos, C.J and Troe, J. [106] Transition state theory.""", longDesc = @@ -2721,9 +2432,6 @@ Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2749,8 +2457,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K) (n-butyl not methyl)""", longDesc = @@ -2789,9 +2495,6 @@ Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2817,8 +2520,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K)""", longDesc = @@ -2855,9 +2556,6 @@ Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2883,8 +2581,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran et al. [8]. (Estimated at 300K)""", longDesc = @@ -2907,9 +2603,6 @@ Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2935,8 +2628,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K)""", longDesc = @@ -2973,9 +2664,6 @@ Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3000,8 +2688,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Bozzelli et al. [144] RRKM extrapolation ( adjusted to match data).""", longDesc = @@ -3011,9 +2697,6 @@ Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3038,8 +2721,6 @@ Tmin = (297, 'K'), Tmax = (473, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Yu, T. and Lin, M.C. [145]""", longDesc = @@ -3049,9 +2730,6 @@ Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3076,8 +2754,6 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Bozzelli et al. [144] RRKM extrapolation.""", longDesc = @@ -3087,9 +2763,6 @@ Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3114,8 +2787,6 @@ Tmin = (200, 'K'), Tmax = (300, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""Atkinson et al [96] literature review.""", longDesc = @@ -3125,9 +2796,6 @@ Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3153,8 +2821,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""A.G. Vandeputte""", longDesc = @@ -3176,9 +2842,6 @@ encourage you to run a fame job separately, with the 1e+14 cm3 mol-1 s-1 as the total k(T) (if no better estimate is known). """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3200,17 +2863,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""MRH estimate""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3234,17 +2892,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""A.G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3266,8 +2919,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""MRH estimate""", longDesc = @@ -3281,9 +2932,6 @@ [Please read the comments for entry 491 - Y_rad + H_rad - for more background on the matter]. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3308,17 +2956,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""A.G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3341,16 +2984,357 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""A.G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 495, + label = "H_rad;C_rad/H2/Cd", + group1 = +""" +1 * H 1 +""", + group2 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (29200000000000.0, 'cm^3/(mol*s)'), + n = 0.18, + alpha = 0, + E0 = (0.124, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""Harding et al. (2007HAR/KLI3789-3801), value devided by 2 to account for two addition sites""", + longDesc = +u""" + +""", +) + +entry( + index = 496, + label = "H_rad;C_rad/H/OneDeC", + group1 = +""" +1 * H 1 +""", + group2 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (29200000000000.0, 'cm^3/(mol*s)'), + n = 0.18, + alpha = 0, + E0 = (0.124, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Estimated by 495""", + longDesc = +u""" + +""", +) + +entry( + index = 497, + label = "H_rad;C_rad/OneDe", + group1 = +""" +1 * H 1 +""", + group2 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (29200000000000.0, 'cm^3/(mol*s)'), + n = 0.18, + alpha = 0, + E0 = (0.124, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Estimated by 495""", + longDesc = +u""" + +""", +) + +entry( + index = 498, + label = "H_rad;C_rad/TwoDe", + group1 = +""" +1 * H 1 +""", + group2 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (29200000000000.0, 'cm^3/(mol*s)'), + n = 0.18, + alpha = 0, + E0 = (0.124, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Estimated by 495""", + longDesc = +u""" + +""", +) + +entry( + index = 499, + label = "C_rad/H2/Cd;C_rad/H2/Cd", + group1 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} +""", + group2 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10200000000000.0, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (-0.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, + shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" + +""", +) + +entry( + index = 500, + label = "C_rad/H2/Cd;C_rad/H2/Cs", + group1 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} +""", + group2 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20500000000000.0, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (-0.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, + shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" + +""", +) + +entry( + index = 501, + label = "C_rad/H2/Cd;C_methyl", + group1 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} +""", + group2 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (102000000000000.0, 'cm^3/(mol*s)'), + n = -0.32, + alpha = 0, + E0 = (-0.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, + shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" + +""", +) + +entry( + index = 502, + label = "C_rad/H2/Cd;C_rad/H/NonDeC", + group1 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} +""", + group2 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (115000000000000.0, 'cm^3/(mol*s)'), + n = -0.35, + alpha = 0, + E0 = (-0.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, + shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" + +""", +) + +entry( + index = 503, + label = "C_rad/H2/Cd;C_rad/Cs3", + group1 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} +""", + group2 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (724000000000000.0, 'cm^3/(mol*s)'), + n = -0.75, + alpha = 0, + E0 = (-0.13, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, + shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" + +""", +) + +entry( + index = 504, + label = "C_rad/H2/Cd;C_rad/H/CdCd", + group1 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} +""", + group2 = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10200000000000.0, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (-0.26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""Better estimate then averaging out, Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" + +""", +) + +entry( + index = 3000, + label = "H_rad;SsJ-H", + group1 = +""" +1 * H 1 +""", + group2 = +""" +1 * Ss 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5770000000000000.0, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (0.43, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 3, + shortDesc = u"""GA Jonas x 3 for spinorbit""", + longDesc = +u""" + +""", ) diff --git a/input/kinetics/families/R_Recombination/training.py b/input/kinetics/families/R_Recombination/training.py index 633ae2894a..f8575a7767 100644 --- a/input/kinetics/families/R_Recombination/training.py +++ b/input/kinetics/families/R_Recombination/training.py @@ -7,30 +7,28 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - entry( index = 1, reactant1 = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} """, product1 = """ -1 * O 1 {2,S} -2 O 1 {1,S} +1 * O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 * C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39,8 +37,6 @@ Ea = (33.3, 'kcal/mol'), T0 = (1, 'K'), ), - reference = None, - referenceType = "Quantum Calculation", shortDesc = u"""Method CBS-QB3 w/ 1-d Hindered rotor corrections""", longDesc = u""" @@ -51,44 +47,39 @@ Method CBS-QB3 w/ 1-d Hindered rotor corrections """, - history = [ - ("Sun Sep 22 11:35:10 2013","Shamel Merchant ","action","""New entry. Rate rule for CO[O] = [CH3] + O2"""), - ], ) entry( index = 2, reactant1 = """ -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 1 2 {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product1 = """ -1 * O 1 {2,S} -2 O 1 {1,S} +1 * O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 * C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 * C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius(A=(9.49e+21, 's^-1'), n=-2.41, Ea=(35.8, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "Quantum Calculation", shortDesc = u"""Method CBS-QB3 w/ 1-d Hindered rotor corrections""", longDesc = u""" @@ -99,50 +90,45 @@ Method CBS-QB3 w/ 1-d Hindered rotor corrections """, - history = [ - ("Sun Sep 22 11:45:54 2013","Shamel Merchant ","action","""New entry. Rate rule for CCO[O] = C[CH2] + O2"""), - ], ) entry( index = 3, reactant1 = """ -1 C 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 {4,S} {8,S} {9,S} {10,S} -3 O 0 {1,S} {5,S} -4 C 0 {1,S} {2,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {5,S} +4 C 0 0 {1,S} {2,S} {11,S} {12,S} +5 O 1 2 {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ -1 * O 1 {2,S} -2 O 1 {1,S} +1 * O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 * C 1 {1,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 * C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius(A=(1.52e+23, 's^-1'), n=-2.71, Ea=(36.4, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "Quantum Calculation", shortDesc = u"""Method CBS-QB3 w/ 1-d Hindered rotor corrections""", longDesc = u""" @@ -153,37 +139,32 @@ Method CBS-QB3 w/ 1-d Hindered rotor corrections """, - history = [ - ("Sun Sep 22 11:59:44 2013","Shamel Merchant ","action","""New entry. Rate rule for CCCO[O] = C[CH2] + O2"""), - ], ) - - entry( index = 4, reactant1 = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 * C 1 {2,S} {5,S} -5 O 0 {4,S} +1 C 0 0 {2,S} {3,S} +2 C 0 0 {1,S} {4,S} +3 C 0 0 {1,S} +4 * C 1 0 {2,S} {5,S} +5 O 0 2 {4,S} """, reactant2 = """ -1 * O 1 {2,S} -2 O 1 {1,S} +1 * O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} {6,S} -4 C 0 {2,S} -5 O 0 {3,S} -6 O 0 {3,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,S} {3,S} +2 C 0 0 {1,S} {4,S} +3 C 0 0 {1,S} {5,S} {6,S} +4 C 0 0 {2,S} +5 O 0 0 {3,S} +6 O 0 0 {3,S} {7,S} +7 O 1 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -192,17 +173,278 @@ Ea = (-567.2, 'cal/mol'), T0 = (1, 'K'), ), - reference = None, - referenceType = "", shortDesc = u"""CBS-QB3 w/ 1-d HR""", longDesc = u""" Reference: Low-Temperature Combustion Chemistry of n-Butanol: Principal Oxidation Pathways of Hydroxybutyl Radicals DOI: 10.1021/jp403792t """, - history = [ - ("Mon Nov 18 15:16:03 2013","Connie Gao ","action","""New entry. Updated rate rule for CCC[C]O + O2 = CCCC(O[O])O"""), - ("Tue Nov 19 13:18:37 2013","Connie Gao ","action","""Updated rate with atom starring in forward direction for CCC[C]O + O2 = CCCC(O[O])O"""), - ], +) + +entry( + index = 5, + label = "1988BOR/COB4377-4384:1", + reactant1 = +""" +1 * N 1 0 {2,S} {3,D} +2 O 0 3 {1,S} +3 O 0 2 {1,D} +""", + reactant2 = +""" +NO2 +1 * N 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +""", + product1 = +""" +NO2NO2 +1 N 0 0 {2,S} {3,S} {4,D} +2 N 0 0 {1,S} {5,D} {6,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 O 0 2 {2,D} +6 O 0 3 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (263000000.0, 'm^3/(mol*s)', '+|-', 31600000.0), + n = -1.1, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (600, 'K'), + Pmin = (101000, 'Pa'), + Pmax = (20900000.0, 'Pa'), + ), + reference = Article( + authors = ["Borrell, P.", "Cobos, C.J.", "Luther, K."], + title = u'Falloff curve and specific rate constants for the reaction NO2 + NO2 N2O4', + journal = "J. Phys. Chem.", + volume = "92", + pages = """4377-4384""", + year = "1988", + url = "http://kinetics.nist.gov/kinetics/Detail?id=1988BOR/COB4377-4384:1", + ), + referenceType = "experiment", + shortDesc = u"""High or low pressure extrapolation""", + longDesc = +u""" +Bath gas: N2 +Excitation technique: Flash photolysis (laser or conventional) +Analytical technique: Vis-UV absorption +""", +) + +entry( + index = 6, + label = "1962ASH/BUR253:5", + reactant1 = +""" +1 * N 1 1 {2,D} +2 O 0 2 {1,D} +""", + reactant2 = +""" +1 * O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +1 N 0 1 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 O 1 2 {2,S} +""", + degeneracy = 2, + kinetics = Arrhenius( + A = (117000, 'm^3/(mol*s)', '*|/', -1), + n = 0, + Ea = (13.386, 'kJ/mol', '+|-', -0.001), + T0 = (1, 'K'), + Tmin = (473, 'K'), + Tmax = (703, 'K'), + Pmin = (1333, 'Pa'), + Pmax = (33600, 'Pa'), + ), + reference = Article( + authors = ["Ashmore, P.G.", "Burnett, M.G."], + title = u'Concurrent molecular and free radical mechanisms in the thermal decomposition of nitrogen dioxide', + journal = "J. Chem. Soc. Faraday Trans. 2", + volume = "58", + pages = """253""", + year = "1962", + url = "http://kinetics.nist.gov/kinetics/Detail?id=1962ASH/BUR253:5", + ), + referenceType = "experiment", + shortDesc = u"""Derived from fitting to a complex mechanism""", + longDesc = +u""" +Uncertainty: 3.0 +Bath gas: NO2 +Excitation technique: Thermal +Analytical technique: Pressure measurement +""", +) + +entry( + index = 7, + label = "2000HAH/LUT5098-5104:4", + reactant1 = +""" +1 * N 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +""", + reactant2 = +""" +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 * O 1 2 {1,S} +4 O 0 3 {1,S} +""", + product1 = +""" +1 N 0 0 {3,S} {4,D} {5,S} +2 N 0 0 {3,S} {6,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,D} +5 O 0 3 {1,S} +6 O 0 2 {2,D} +7 O 0 3 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (366000, 'm^3/(mol*s)', '+|-', 57700), + n = 0.2, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (400, 'K'), + Pmin = (100000, 'Pa'), + Pmax = (90000000.0, 'Pa'), + ), + reference = Article( + authors = ["Hahn, J.", "Luther, K.", "Troe, J."], + title = u'Experimental and Theoretical Study of the Temperature and Pressure Dependences of the Recombination Reactions O+NO2(+M)\u2192\x92NO3(+M) and NO2+NO3(+M)\u2192\x92N-2O5(+M)', + journal = "Phys. Chem. Chem. Phys.", + pages = """5098-5104""", + year = "2000", + url = "http://kinetics.nist.gov/kinetics/Detail?id=2000HAH/LUT5098-5104:4", + ), + referenceType = "experiment", + shortDesc = u"""Absolute value measured directly""", + longDesc = +u""" +Pressure dependence: Rate constant is high pressure limit +Experimental procedure: Static or low flow - Data taken vs time +Excitation technique: Flash photolysis (laser or conventional) +Time resolution: In real time +Analytical technique: Vis-UV absorption + +Theoretical modeling of k0, k∞ and Fc=0.38 exp(-T/4900K) led to consistency with the experimental data. +""", +) + +entry( + index = 8, + label = "2007WIL/POG154321:2", + reactant1 = +""" +1 * N 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +""", + reactant2 = +""" +1 * O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +1 N 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} +5 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (24100000.0, 'm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (400, 'K'), + ), + reference = Article( + authors = ["Williams, C.F.", "Pogrebnya, S.K.", "Clary, D.C."], + title = u'Quantum study on the branching ratio of the reaction NO2+OH', + journal = "J. Chem. Phys.", + volume = "126", + pages = """154321""", + year = "2007", + url = "http://kinetics.nist.gov/kinetics/Detail?id=2007WIL/POG154321:2", + ), + referenceType = "theory", + shortDesc = u"""Other theoretical""", + longDesc = +u""" +Pressure dependence: Rate constant is high pressure limit + +Quantum dynamics calculations. Reaction potential energy suraface was studied using quantum chemistry. +""", +) + +entry( + index = 9, + label = "2007WIL/POG154321:4", + reactant1 = +""" +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 * O 1 2 {1,S} +""", + reactant2 = +""" +1 * O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +1 N 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} +5 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1205000.0, 'm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (400, 'K'), + ), + reference = Article( + authors = ["Williams, C.F.", "Pogrebnya, S.K.", "Clary, D.C."], + title = u'Quantum study on the branching ratio of the reaction NO2+OH', + journal = "J. Chem. Phys.", + volume = "126", + pages = """154321""", + year = "2007", + url = "http://kinetics.nist.gov/kinetics/Detail?id=2007WIL/POG154321:2", + ), + referenceType = "theory", + shortDesc = u"""Other theoretical""", + longDesc = +u""" +Pressure dependence: Rate constant is high pressure limit +Reference reaction: 2007WIL/POG154321:4 +Branching ration: 0.05 +Quantum dynamics calculations. Reaction potential energy suraface was studied using quantum chemistry. +""", ) diff --git a/input/kinetics/families/SubstitutionS/NIST.py b/input/kinetics/families/SubstitutionS/NIST.py index 596f3e1322..7fe5aa8657 100644 --- a/input/kinetics/families/SubstitutionS/NIST.py +++ b/input/kinetics/families/SubstitutionS/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/SubstitutionS/depository.py b/input/kinetics/families/SubstitutionS/depository.py index 3d1dc286bb..c2d3ac559b 100644 --- a/input/kinetics/families/SubstitutionS/depository.py +++ b/input/kinetics/families/SubstitutionS/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/SubstitutionS/groups.py b/input/kinetics/families/SubstitutionS/groups.py index d287a7edc7..106697ccd4 100644 --- a/input/kinetics/families/SubstitutionS/groups.py +++ b/input/kinetics/families/SubstitutionS/groups.py @@ -26,16 +26,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43,16 +38,11 @@ label = "YJ", group = "OR{Y_2centeradjbirad, HJ, CJ, O_rad, SJ, Y_1centerbirad}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65,16 +55,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87,16 +72,11 @@ 3 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -109,16 +89,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -134,16 +109,11 @@ 6 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -159,16 +129,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -184,16 +149,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -209,16 +169,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -234,16 +189,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -259,16 +209,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -284,16 +229,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -309,16 +249,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -334,16 +269,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -359,16 +289,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -384,16 +309,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -409,16 +329,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -434,16 +349,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -459,16 +369,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -481,16 +386,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -503,16 +403,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -525,16 +420,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -548,16 +438,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -572,16 +457,11 @@ 5 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -596,16 +476,11 @@ 5 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -619,16 +494,11 @@ 4 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -641,16 +511,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -663,16 +528,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -688,16 +548,11 @@ 6 {H,Cs,Os,Ss} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -713,16 +568,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -738,16 +588,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -763,16 +608,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -788,16 +628,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -813,16 +648,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -838,16 +668,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -863,16 +688,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -888,16 +708,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -913,16 +728,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -938,16 +748,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -963,16 +768,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -988,16 +788,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1013,16 +808,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1038,16 +828,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1060,16 +845,11 @@ 3 *2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1082,16 +862,11 @@ 3 *2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1104,16 +879,11 @@ 3 *2 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1127,16 +897,11 @@ 4 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1150,16 +915,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1174,16 +934,11 @@ 5 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1198,16 +953,11 @@ 5 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1221,16 +971,11 @@ 4 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1243,16 +988,11 @@ 3 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1265,16 +1005,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1293,16 +1028,11 @@ 9 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1321,16 +1051,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1349,16 +1074,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1377,16 +1097,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1405,16 +1120,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1433,16 +1143,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1461,16 +1166,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1489,16 +1189,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1517,16 +1212,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1545,16 +1235,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1573,16 +1258,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1601,16 +1281,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1629,16 +1304,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1657,16 +1327,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1685,16 +1350,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1713,16 +1373,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1741,16 +1396,11 @@ 9 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1769,16 +1419,11 @@ 9 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1797,16 +1442,11 @@ 9 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1825,16 +1465,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1853,16 +1488,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1881,16 +1511,11 @@ 9 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1909,16 +1534,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1937,16 +1557,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1965,16 +1580,11 @@ 9 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1993,16 +1603,11 @@ 9 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2021,16 +1626,11 @@ 9 {Cd,Ct,Cb,CO} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2049,16 +1649,11 @@ 9 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2077,16 +1672,11 @@ 9 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2105,16 +1695,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2133,16 +1718,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2161,16 +1741,11 @@ 9 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2189,16 +1764,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2217,16 +1787,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2245,16 +1810,11 @@ 9 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2273,16 +1833,11 @@ 9 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2301,16 +1856,11 @@ 9 {Cd,Ct,Cb,CO} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2323,16 +1873,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2348,16 +1893,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2373,16 +1913,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2398,16 +1933,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2423,16 +1953,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2445,16 +1970,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2470,16 +1990,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2495,16 +2010,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2520,16 +2030,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2545,16 +2050,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2567,16 +2067,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2592,16 +2087,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2617,16 +2107,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2642,16 +2127,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2667,16 +2147,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2689,16 +2164,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2714,16 +2184,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2739,16 +2204,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2764,16 +2224,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2789,16 +2244,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2811,16 +2261,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2833,16 +2278,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2855,16 +2295,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2877,16 +2312,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2899,16 +2329,11 @@ 3 *2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2921,16 +2346,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2943,16 +2363,11 @@ 3 *2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2965,16 +2380,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2987,16 +2397,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3009,16 +2414,11 @@ 3 *2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3031,16 +2431,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3054,16 +2449,11 @@ 4 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3081,16 +2471,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3108,16 +2493,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3135,16 +2515,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3162,16 +2537,11 @@ 8 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3189,16 +2559,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3216,16 +2581,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3243,16 +2603,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3270,16 +2625,11 @@ 8 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3293,16 +2643,11 @@ 4 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3320,16 +2665,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3347,16 +2687,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3374,16 +2709,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3401,16 +2731,11 @@ 8 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3428,16 +2753,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3455,16 +2775,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3482,16 +2797,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3509,16 +2819,11 @@ 8 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3532,16 +2837,11 @@ 4 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3555,16 +2855,11 @@ 4 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3578,16 +2873,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3601,16 +2891,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3624,16 +2909,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3647,16 +2927,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3670,16 +2945,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3693,16 +2963,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3716,16 +2981,11 @@ 4 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3739,16 +2999,11 @@ 4 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3762,16 +3017,11 @@ 4 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3785,16 +3035,11 @@ 4 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3808,16 +3053,11 @@ 4 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3831,16 +3071,11 @@ 4 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3855,16 +3090,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3879,16 +3109,11 @@ 5 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3903,16 +3128,11 @@ 5 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3927,16 +3147,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3949,16 +3164,11 @@ 3 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3971,16 +3181,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3997,16 +3202,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4023,16 +3223,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4049,16 +3244,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4075,16 +3265,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4101,16 +3286,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4127,16 +3307,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4153,16 +3328,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4179,16 +3349,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4205,16 +3370,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4231,16 +3391,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4257,16 +3412,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4283,16 +3433,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4305,16 +3450,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4327,16 +3467,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4349,16 +3484,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4372,16 +3502,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4397,16 +3522,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4422,16 +3542,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4447,16 +3562,11 @@ 6 Ss 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4472,16 +3582,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4497,16 +3602,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4522,16 +3622,11 @@ 6 Ss 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4545,16 +3640,11 @@ 4 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4567,16 +3657,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4589,16 +3674,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4615,16 +3695,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4641,16 +3716,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4667,16 +3737,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4693,16 +3758,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4719,16 +3779,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4745,16 +3800,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4771,16 +3821,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4797,16 +3842,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4823,16 +3863,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4849,16 +3884,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4875,16 +3905,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4901,16 +3926,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4923,16 +3943,11 @@ 3 *2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4945,16 +3960,11 @@ 3 *2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4967,16 +3977,11 @@ 3 *2 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4990,16 +3995,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5015,16 +4015,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5040,16 +4035,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5065,16 +4055,11 @@ 6 Ss 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5090,16 +4075,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5115,16 +4095,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5140,16 +4115,11 @@ 6 Ss 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5163,16 +4133,11 @@ 4 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5185,16 +4150,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5208,16 +4168,11 @@ 4 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5231,16 +4186,11 @@ 4 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5254,16 +4204,11 @@ 4 Ss 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5276,16 +4221,11 @@ 3 *2 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5299,16 +4239,11 @@ 4 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5322,16 +4257,11 @@ 4 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5345,16 +4275,11 @@ 4 Ss 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5367,16 +4292,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5391,16 +4311,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5415,16 +4330,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5439,16 +4349,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5463,16 +4368,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5487,16 +4387,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5511,16 +4406,11 @@ 5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5535,16 +4425,11 @@ 5 Ss 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5559,16 +4444,11 @@ 5 Ss 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5583,16 +4463,11 @@ 5 Ss 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5603,16 +4478,11 @@ 1 *3 H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5623,16 +4493,11 @@ 1 *3 C 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5643,16 +4508,11 @@ 1 *3 Cb 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5664,16 +4524,11 @@ 2 C 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5686,16 +4541,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5708,16 +4558,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5730,16 +4575,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5752,16 +4592,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5774,16 +4609,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5796,16 +4626,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5818,16 +4643,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5840,16 +4660,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5863,16 +4678,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5886,16 +4696,11 @@ 4 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5908,16 +4713,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5930,16 +4730,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5952,16 +4747,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5974,16 +4764,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5996,16 +4781,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6018,16 +4798,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6040,16 +4815,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6062,16 +4832,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6085,16 +4850,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6108,16 +4868,11 @@ 4 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6130,16 +4885,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6152,16 +4902,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6174,16 +4919,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6196,16 +4936,11 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6218,16 +4953,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6241,16 +4971,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6264,16 +4989,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6287,16 +5007,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6310,16 +5025,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6333,16 +5043,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6356,16 +5061,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6379,16 +5079,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6402,16 +5097,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6425,16 +5115,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6448,16 +5133,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6471,16 +5151,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6494,16 +5169,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6517,16 +5187,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6540,16 +5205,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6563,16 +5223,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6586,16 +5241,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6609,16 +5259,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6632,16 +5277,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6655,16 +5295,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6678,16 +5313,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6701,16 +5331,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6724,16 +5349,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6748,16 +5368,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6772,16 +5387,11 @@ 5 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6795,16 +5405,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6818,16 +5423,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6841,16 +5441,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6864,16 +5459,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6888,16 +5478,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6912,16 +5497,11 @@ 5 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6935,16 +5515,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6958,16 +5533,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6981,16 +5551,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7004,16 +5569,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7027,16 +5587,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7050,16 +5605,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7074,16 +5624,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7098,16 +5643,11 @@ 5 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7121,16 +5661,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7144,16 +5679,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7167,16 +5697,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7190,16 +5715,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7213,16 +5733,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7236,16 +5751,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7259,16 +5769,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7282,16 +5787,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7305,16 +5805,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7328,16 +5823,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7351,16 +5841,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7374,16 +5859,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7397,16 +5877,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7421,16 +5896,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7445,16 +5915,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7469,16 +5934,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7493,16 +5953,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7517,16 +5972,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7541,16 +5991,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7566,16 +6011,11 @@ 6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7591,16 +6031,11 @@ 6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7616,16 +6051,11 @@ 6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7639,16 +6069,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7662,16 +6087,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7685,16 +6105,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7708,16 +6123,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7731,16 +6141,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7754,16 +6159,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7777,16 +6177,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7801,16 +6196,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7825,16 +6215,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7849,16 +6234,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7873,16 +6253,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7897,16 +6272,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7921,16 +6291,11 @@ 5 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7946,16 +6311,11 @@ 6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7971,16 +6331,11 @@ 6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7996,16 +6351,11 @@ 6 Sd 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8019,16 +6369,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8042,16 +6387,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8065,16 +6405,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8085,16 +6420,11 @@ 1 *3 {Cs,Cd,O} {2S,2T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8105,16 +6435,11 @@ 1 *3 O {2S,2T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8127,16 +6452,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8148,16 +6468,11 @@ 2 {Ct,Os} 1 {1,{S,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8169,16 +6484,11 @@ 2 O 1 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8190,16 +6500,11 @@ 2 C 1 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8211,16 +6516,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8232,16 +6532,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8253,16 +6548,11 @@ 2 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8274,16 +6564,11 @@ 2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8295,16 +6580,11 @@ 2 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8316,16 +6596,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8337,16 +6612,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8358,16 +6628,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8379,16 +6644,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8400,16 +6660,11 @@ 2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8421,16 +6676,11 @@ 2 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8442,16 +6692,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8463,16 +6708,11 @@ 2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8484,16 +6724,11 @@ 2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8505,16 +6740,11 @@ 2 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8527,16 +6757,11 @@ 3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8549,16 +6774,11 @@ 3 Sd 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/SubstitutionS/rules.py b/input/kinetics/families/SubstitutionS/rules.py index 944b76fec0..d44ad07210 100644 --- a/input/kinetics/families/SubstitutionS/rules.py +++ b/input/kinetics/families/SubstitutionS/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "S-HCs(HHH);HJ", @@ -32,17 +30,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69,17 +62,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CAC CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -106,17 +94,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -143,17 +126,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -179,17 +157,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -215,17 +188,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -252,17 +220,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -289,17 +252,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -326,17 +284,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -363,17 +316,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -400,17 +348,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -437,17 +380,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -477,17 +415,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -517,17 +450,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -557,17 +485,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -597,17 +520,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -636,17 +554,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -675,17 +588,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -715,17 +623,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -755,17 +658,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -795,17 +693,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -835,17 +728,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -875,17 +763,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -915,17 +798,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -955,17 +833,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -995,17 +868,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1035,17 +903,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1075,17 +938,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1114,17 +972,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1153,17 +1006,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1193,17 +1041,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1233,17 +1076,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1273,17 +1111,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1313,17 +1146,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1353,17 +1181,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1393,17 +1216,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1433,17 +1251,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1473,17 +1286,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1513,17 +1321,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1553,17 +1356,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1592,17 +1390,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1631,17 +1424,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1671,17 +1459,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1711,17 +1494,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1751,17 +1529,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1791,17 +1564,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1831,17 +1599,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1871,17 +1634,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1909,17 +1667,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1947,17 +1700,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1982,17 +1730,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2020,17 +1763,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2055,17 +1793,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2093,17 +1826,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2131,17 +1859,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2169,17 +1892,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2210,17 +1928,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2251,17 +1964,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2287,17 +1995,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2322,17 +2025,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2358,17 +2056,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2396,17 +2089,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2434,17 +2122,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2470,17 +2153,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2505,17 +2183,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2543,17 +2216,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2579,17 +2247,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2617,17 +2280,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2656,17 +2314,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2694,17 +2347,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2733,17 +2381,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2774,17 +2417,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2813,17 +2451,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2854,17 +2487,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2893,17 +2521,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2934,17 +2557,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2971,17 +2589,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3008,17 +2621,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3045,17 +2653,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3082,17 +2685,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3118,17 +2716,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3154,17 +2747,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3192,17 +2780,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3230,17 +2813,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3268,17 +2846,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3305,17 +2878,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3342,17 +2910,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3379,17 +2942,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3419,17 +2977,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3459,17 +3012,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3499,17 +3047,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3539,17 +3082,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3578,17 +3116,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3617,17 +3150,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3658,17 +3186,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3699,17 +3222,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3740,17 +3258,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3780,17 +3293,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3820,17 +3328,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3860,17 +3363,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3900,17 +3398,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3940,17 +3433,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3980,17 +3468,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4020,17 +3503,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4059,17 +3537,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4098,17 +3571,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4138,17 +3606,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4178,17 +3641,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4218,17 +3676,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4258,17 +3711,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4298,17 +3746,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4338,17 +3781,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4378,17 +3816,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4418,17 +3851,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4458,17 +3886,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4498,17 +3921,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4537,17 +3955,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4576,17 +3989,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4617,17 +4025,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4658,17 +4061,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4699,17 +4097,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4739,17 +4132,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4779,17 +4167,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4819,17 +4202,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4857,17 +4235,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4895,17 +4268,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4930,17 +4298,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4968,17 +4331,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5003,17 +4361,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5041,17 +4394,45 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 131, + label = "S-HCs(HHH);SsJ-H", + group1 = +""" +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} +""", + group2 = +""" +1 *3 Ss 1 {2,S} +2 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (999, 'cm^3/(mol*s)'), + n = 3.08, + alpha = 0, + E0 = (13.09, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5079,17 +4460,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5117,17 +4493,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5158,17 +4529,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5199,17 +4565,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5235,17 +4596,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5270,17 +4626,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5306,17 +4657,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5344,17 +4690,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5382,17 +4723,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5418,17 +4754,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5453,17 +4784,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5491,17 +4817,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5527,17 +4848,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5565,17 +4881,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5604,17 +4915,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5642,17 +4948,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5681,17 +4982,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5722,17 +5018,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5761,17 +5052,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5802,17 +5088,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5841,17 +5122,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5882,17 +5158,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5922,17 +5193,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CAC CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5956,17 +5222,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CAC CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5993,17 +5254,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CAC CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6030,17 +5286,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CAC CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6070,17 +5321,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CAC CBS-QB3 1dhr""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6107,17 +5353,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""based on 157""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6145,16 +5386,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 4, shortDesc = u"""based on CAC's 131 calc""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/SubstitutionS/training.py b/input/kinetics/families/SubstitutionS/training.py index 88eec32bf8..8116cf7545 100644 --- a/input/kinetics/families/SubstitutionS/training.py +++ b/input/kinetics/families/SubstitutionS/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/Substitution_O/NIST.py b/input/kinetics/families/Substitution_O/NIST.py index 858f1f731e..10a6d89bfb 100644 --- a/input/kinetics/families/Substitution_O/NIST.py +++ b/input/kinetics/families/Substitution_O/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Substitution_O/depository.py b/input/kinetics/families/Substitution_O/depository.py index 85a1ee10e1..3ade10af71 100644 --- a/input/kinetics/families/Substitution_O/depository.py +++ b/input/kinetics/families/Substitution_O/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/Substitution_O/groups.py b/input/kinetics/families/Substitution_O/groups.py index 86cede039e..8cb6d15c5d 100644 --- a/input/kinetics/families/Substitution_O/groups.py +++ b/input/kinetics/families/Substitution_O/groups.py @@ -21,16 +21,11 @@ label = "O-RR_or_RRrad", group = "OR{O-RR, O-RRrad}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -38,16 +33,11 @@ label = "YJ", group = "OR{Y_2centeradjbirad, HJ, CJ, O_rad, OJ, Y_1centerbirad, NJ}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -60,16 +50,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -82,16 +67,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -104,16 +84,11 @@ 3 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -126,16 +101,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -151,16 +121,11 @@ 6 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -176,16 +141,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -201,16 +161,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -226,16 +181,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -251,16 +201,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -276,16 +221,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -301,16 +241,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -326,16 +261,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -351,16 +281,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -376,16 +301,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -401,16 +321,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -426,16 +341,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -451,16 +361,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -476,16 +381,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -498,16 +398,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -520,16 +415,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -542,16 +432,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -565,16 +450,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -589,16 +469,11 @@ 5 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -613,16 +488,11 @@ 5 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -636,16 +506,11 @@ 4 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -658,16 +523,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -680,16 +540,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -705,16 +560,11 @@ 6 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -730,16 +580,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -755,16 +600,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -780,16 +620,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -805,16 +640,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -830,16 +660,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -855,16 +680,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -880,16 +700,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -905,16 +720,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -930,16 +740,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -955,16 +760,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -980,16 +780,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1005,16 +800,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1030,16 +820,11 @@ 6 {Cd,CO,Ct,Cb} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1052,16 +837,11 @@ 3 *2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1074,16 +854,11 @@ 3 *2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1096,16 +871,11 @@ 3 *2 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1119,16 +889,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1143,16 +908,11 @@ 5 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1167,16 +927,11 @@ 5 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1190,16 +945,11 @@ 4 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1212,16 +962,11 @@ 3 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1234,16 +979,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1262,16 +1002,11 @@ 9 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1290,16 +1025,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1318,16 +1048,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1346,16 +1071,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1374,16 +1094,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1402,16 +1117,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1430,16 +1140,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1458,16 +1163,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1486,16 +1186,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1514,16 +1209,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1542,16 +1232,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1570,16 +1255,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1598,16 +1278,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1626,16 +1301,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1654,16 +1324,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1682,16 +1347,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1710,16 +1370,11 @@ 9 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1738,16 +1393,11 @@ 9 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1766,16 +1416,11 @@ 9 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1794,16 +1439,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1822,16 +1462,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1850,16 +1485,11 @@ 9 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1878,16 +1508,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1906,16 +1531,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1934,16 +1554,11 @@ 9 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1962,16 +1577,11 @@ 9 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1990,16 +1600,11 @@ 9 {Cd,Ct,Cb,CO} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2018,16 +1623,11 @@ 9 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2046,16 +1646,11 @@ 9 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2074,16 +1669,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2102,16 +1692,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2130,16 +1715,11 @@ 9 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2158,16 +1738,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2186,16 +1761,11 @@ 9 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2214,16 +1784,11 @@ 9 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2242,16 +1807,11 @@ 9 {H,Cs} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2270,16 +1830,11 @@ 9 {Cd,Ct,Cb,CO} 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2292,16 +1847,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2317,16 +1867,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2342,16 +1887,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2367,16 +1907,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2392,16 +1927,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2414,16 +1944,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2439,16 +1964,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2464,16 +1984,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2489,16 +2004,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2514,16 +2024,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2536,16 +2041,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2561,16 +2061,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2586,16 +2081,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2611,16 +2101,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2636,16 +2121,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2658,16 +2138,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2683,16 +2158,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2708,16 +2178,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2733,16 +2198,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2758,16 +2218,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2780,16 +2235,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2802,16 +2252,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2824,16 +2269,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2846,16 +2286,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2868,16 +2303,11 @@ 3 *2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2890,16 +2320,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2912,16 +2337,11 @@ 3 *2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2934,16 +2354,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2956,16 +2371,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2978,16 +2388,11 @@ 3 *2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3000,16 +2405,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3023,16 +2423,11 @@ 4 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3050,16 +2445,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3077,16 +2467,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3104,16 +2489,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3131,16 +2511,11 @@ 8 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3158,16 +2533,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3185,16 +2555,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3212,16 +2577,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3239,16 +2599,11 @@ 8 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3262,16 +2617,11 @@ 4 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3289,16 +2639,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3316,16 +2661,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3343,16 +2683,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3370,16 +2705,11 @@ 8 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3397,16 +2727,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3424,16 +2749,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3451,16 +2771,11 @@ 8 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3478,16 +2793,11 @@ 8 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3501,16 +2811,11 @@ 4 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3524,16 +2829,11 @@ 4 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3547,16 +2847,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3570,16 +2865,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3593,16 +2883,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3616,16 +2901,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3639,16 +2919,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3662,16 +2937,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3685,16 +2955,11 @@ 4 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3708,16 +2973,11 @@ 4 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3731,16 +2991,11 @@ 4 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3754,16 +3009,11 @@ 4 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3777,16 +3027,11 @@ 4 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3800,16 +3045,11 @@ 4 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3824,16 +3064,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3848,16 +3083,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3872,16 +3102,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3896,16 +3121,11 @@ 5 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3918,16 +3138,11 @@ 3 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3940,16 +3155,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3966,16 +3176,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3992,16 +3197,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4018,16 +3218,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4044,16 +3239,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4070,16 +3260,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4096,16 +3281,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4122,16 +3302,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4148,16 +3323,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4174,16 +3344,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4200,16 +3365,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4226,16 +3386,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4252,16 +3407,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4274,16 +3424,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4296,16 +3441,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4318,16 +3458,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4341,16 +3476,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4366,16 +3496,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4391,16 +3516,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4416,16 +3536,11 @@ 6 Os 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4441,16 +3556,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4466,16 +3576,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4491,16 +3596,11 @@ 6 Os 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4514,16 +3614,11 @@ 4 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4536,16 +3631,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4558,16 +3648,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4584,16 +3669,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4610,16 +3690,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4636,16 +3711,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4662,16 +3732,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4688,16 +3753,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4714,16 +3774,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4740,16 +3795,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4766,16 +3816,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4792,16 +3837,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4818,16 +3858,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4844,16 +3879,11 @@ 7 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4870,16 +3900,11 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4892,16 +3917,11 @@ 3 *2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4914,16 +3934,11 @@ 3 *2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4936,16 +3951,11 @@ 3 *2 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4959,16 +3969,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4984,16 +3989,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5009,16 +4009,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5034,16 +4029,11 @@ 6 Os 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5059,16 +4049,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5084,16 +4069,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5109,16 +4089,11 @@ 6 Os 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5132,16 +4107,11 @@ 4 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5154,16 +4124,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5177,16 +4142,11 @@ 4 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5200,16 +4160,11 @@ 4 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5223,16 +4178,11 @@ 4 Os 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5245,16 +4195,11 @@ 3 *2 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5268,16 +4213,11 @@ 4 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5291,16 +4231,11 @@ 4 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5314,16 +4249,11 @@ 4 Os 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5336,16 +4266,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5360,16 +4285,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5384,16 +4304,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5408,16 +4323,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5432,16 +4342,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5456,16 +4361,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5480,16 +4380,11 @@ 5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5504,16 +4399,11 @@ 5 Os 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5528,16 +4418,11 @@ 5 Os 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5552,16 +4437,11 @@ 5 Os 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5574,16 +4454,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5591,19 +4466,14 @@ label = "Y_1centerbirad", group = """ -1 *3 {Cs,Cd,CO,O,N} 2T +1 *3 {Cs,Cd,CO,O,N} {2T,2S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5614,16 +4484,11 @@ 1 *3 H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5634,16 +4499,11 @@ 1 *3 C 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5654,16 +4514,11 @@ 1 *3 Cb 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5675,16 +4530,11 @@ 2 C 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5697,16 +4547,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5719,16 +4564,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5741,16 +4581,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5763,16 +4598,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5785,16 +4615,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5807,16 +4632,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5829,16 +4649,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5851,16 +4666,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5874,16 +4684,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5897,16 +4702,11 @@ 4 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5919,16 +4719,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5941,16 +4736,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5963,16 +4753,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5985,16 +4770,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6007,16 +4787,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6029,16 +4804,11 @@ 3 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6051,16 +4821,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6073,16 +4838,11 @@ 3 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6096,16 +4856,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6119,16 +4874,11 @@ 4 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6142,16 +4892,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6165,16 +4910,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6188,16 +4928,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6211,16 +4946,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6234,16 +4964,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6257,16 +4982,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6280,16 +5000,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6303,16 +5018,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6326,16 +5036,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6349,16 +5054,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6372,16 +5072,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6395,16 +5090,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6418,16 +5108,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6441,16 +5126,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6464,16 +5144,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6487,16 +5162,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6510,16 +5180,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6533,16 +5198,11 @@ 4 {H,Cs,Os,Os} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6556,16 +5216,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6579,16 +5234,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6602,16 +5252,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6625,16 +5270,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6649,16 +5289,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6673,16 +5308,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6696,16 +5326,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6719,16 +5344,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6742,16 +5362,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6765,16 +5380,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6789,16 +5399,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6813,16 +5418,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6836,16 +5436,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6859,16 +5454,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6882,16 +5472,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6905,16 +5490,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6928,16 +5508,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6951,16 +5526,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6975,16 +5545,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -6999,16 +5564,11 @@ 5 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7022,16 +5582,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7045,16 +5600,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7068,16 +5618,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7091,16 +5636,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7114,16 +5654,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7137,16 +5672,11 @@ 4 {H,Cs,Os,Os} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7160,16 +5690,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7183,16 +5708,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7206,16 +5726,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7229,16 +5744,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7252,16 +5762,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7275,16 +5780,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7298,16 +5798,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7322,16 +5817,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7346,16 +5836,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7370,16 +5855,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7394,16 +5874,11 @@ 5 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7418,16 +5893,11 @@ 5 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7442,16 +5912,11 @@ 5 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7467,16 +5932,11 @@ 6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7492,16 +5952,11 @@ 6 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7517,16 +5972,11 @@ 6 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7540,16 +5990,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7563,16 +6008,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7586,16 +6026,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7609,16 +6044,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7632,16 +6062,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7655,16 +6080,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7678,16 +6098,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7702,16 +6117,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7726,16 +6136,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7750,16 +6155,11 @@ 5 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7774,16 +6174,11 @@ 5 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7798,16 +6193,11 @@ 5 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7822,16 +6212,11 @@ 5 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7847,16 +6232,11 @@ 6 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7872,16 +6252,11 @@ 6 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7897,16 +6272,11 @@ 6 Od 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7920,16 +6290,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7943,16 +6308,11 @@ 4 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7966,16 +6326,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -7987,16 +6342,11 @@ 2 {Ct,Os} 1 {1,{S,T}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8008,16 +6358,11 @@ 2 O 1 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8029,16 +6374,11 @@ 2 C 1 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8049,16 +6389,11 @@ 1 *3 Os 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8070,16 +6405,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8091,16 +6421,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8112,16 +6437,11 @@ 2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8133,16 +6453,11 @@ 2 Os 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8154,16 +6469,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8175,16 +6485,11 @@ 2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8196,16 +6501,11 @@ 2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8217,16 +6517,11 @@ 2 CO 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8239,16 +6534,11 @@ 3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8261,16 +6551,11 @@ 3 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8282,16 +6567,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -8302,16 +6582,11 @@ 1 *3 N 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Tue Nov 27 12:11:59 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/Substitution_O/rules.py b/input/kinetics/families/Substitution_O/rules.py index d35a2a1ec7..255a4aef3f 100644 --- a/input/kinetics/families/Substitution_O/rules.py +++ b/input/kinetics/families/Substitution_O/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "O-HCs(HHH);HJ", @@ -32,17 +30,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -69,17 +62,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -106,17 +94,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -143,17 +126,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -179,17 +157,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -215,17 +188,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -252,17 +220,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -289,17 +252,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -326,17 +284,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -363,17 +316,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -400,17 +348,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -437,17 +380,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -477,17 +415,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -517,17 +450,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -557,17 +485,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -597,17 +520,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -636,17 +554,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -675,17 +588,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -715,17 +623,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -755,17 +658,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -795,17 +693,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -835,17 +728,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -875,17 +763,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -915,17 +798,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -955,17 +833,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -995,17 +868,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1035,17 +903,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1074,17 +937,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1113,17 +971,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1153,17 +1006,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1193,17 +1041,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1233,17 +1076,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1273,17 +1111,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1313,17 +1146,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1353,17 +1181,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1393,17 +1216,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1433,17 +1251,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1472,17 +1285,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1511,17 +1319,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1551,17 +1354,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1591,17 +1389,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1631,17 +1424,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1671,17 +1459,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1711,17 +1494,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1751,17 +1529,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1786,17 +1559,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1824,17 +1592,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1859,17 +1622,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1897,17 +1655,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1935,17 +1688,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -1973,17 +1721,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2014,17 +1757,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2055,17 +1793,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2091,17 +1824,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2126,17 +1854,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2162,17 +1885,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2200,17 +1918,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2236,17 +1949,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2272,17 +1980,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2311,17 +2014,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2349,17 +2047,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2388,17 +2081,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2429,17 +2117,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2468,17 +2151,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2507,17 +2185,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2544,17 +2217,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2581,17 +2249,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2618,17 +2281,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2655,17 +2313,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2691,17 +2344,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2727,17 +2375,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2765,17 +2408,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2803,17 +2441,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2841,17 +2474,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2878,17 +2506,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2915,17 +2538,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2952,17 +2570,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -2992,17 +2605,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3032,17 +2640,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3072,17 +2675,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3112,17 +2710,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3151,17 +2744,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3190,17 +2778,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3231,17 +2814,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3272,17 +2850,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3313,17 +2886,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3353,17 +2921,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3393,17 +2956,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3433,17 +2991,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3473,17 +3026,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3513,17 +3061,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3553,17 +3096,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3592,17 +3130,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3631,17 +3164,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3671,17 +3199,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3711,17 +3234,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3751,17 +3269,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3791,17 +3304,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3831,17 +3339,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3871,17 +3374,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3911,17 +3409,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3951,17 +3444,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -3990,17 +3478,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4029,17 +3512,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4070,17 +3548,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4111,17 +3584,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4152,17 +3620,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4192,17 +3655,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4232,17 +3690,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4272,17 +3725,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4307,17 +3755,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4345,17 +3788,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4380,17 +3818,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4418,17 +3851,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4456,17 +3884,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4494,17 +3917,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4535,17 +3953,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4576,17 +3989,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4612,17 +4020,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4647,17 +4050,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4683,17 +4081,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4721,17 +4114,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4757,17 +4145,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4793,17 +4176,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4832,17 +4210,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4870,17 +4243,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4909,17 +4277,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4950,17 +4313,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -4989,17 +4347,12 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) entry( @@ -5028,16 +4381,11 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", longDesc = u""" """, - history = [ - ("Thu Jul 25 17:51:43 2013","Connie Gao ","action","""Connie Gao imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/Substitution_O/training.py b/input/kinetics/families/Substitution_O/training.py index 2e1d4f0d4b..788a50cdbf 100644 --- a/input/kinetics/families/Substitution_O/training.py +++ b/input/kinetics/families/Substitution_O/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/intra_H_migration/NIST.py b/input/kinetics/families/intra_H_migration/NIST.py index 9d77604f23..80711704ae 100644 --- a/input/kinetics/families/intra_H_migration/NIST.py +++ b/input/kinetics/families/intra_H_migration/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "1981BAT/BUR467:1", @@ -56,9 +54,6 @@ Rate constant is an upper limit. Bath gas: N2 """, - history = [ - ("Tue Jul 24 19:26:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981BAT/BUR467:1"""), - ], ) entry( @@ -118,9 +113,6 @@ Rate expressions derived from transition states from B3LYP/cc-pVDZ calculations of Sumathi.Ea is an adjusted value based on a reference reaction and the relative heats of reaction. See paper for more details. """, - history = [ - ("Tue Jul 24 19:06:11 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:4"""), - ], ) entry( @@ -172,9 +164,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00012711/rk00000001.xml Bath gas: N2 """, - history = [ - ("Wed Jul 25 12:54:35 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1975COL/NAE223:3"""), - ], ) entry( @@ -227,9 +216,6 @@ PrIMe Reaction: r00015630 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015630/rk00000001.xml """, - history = [ - ("Wed Jul 25 12:57:41 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986OND/ZIE1127:2"""), - ], ) entry( @@ -282,9 +268,6 @@ PrIMe Reaction: r00015630 PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015630/rk00000002.xml """, - history = [ - ("Wed Jul 25 12:58:27 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986OND/ZIE1127:1"""), - ], ) entry( @@ -351,9 +334,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:02:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988GIE/GAW435:4"""), - ], ) entry( @@ -421,9 +401,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:02:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966LIN/BAC2369:4"""), - ], ) entry( @@ -490,9 +467,6 @@ 1,3 Hydrogen shift """, - history = [ - ("Fri Jul 13 08:02:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:8"""), - ], ) entry( @@ -559,9 +533,6 @@ 1,2 Hydrogen shift """, - history = [ - ("Fri Jul 13 08:02:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:7"""), - ], ) entry( @@ -628,9 +599,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:02:40 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1988GIE/GAW435:2"""), - ], ) entry( @@ -692,9 +660,6 @@ Rate expressions derived from transition states from B3LYP/cc-pVDZ calculations of Sumathi.Ea is an adjusted value based on a reference reaction and the relative heats of reaction. See paper for more details. """, - history = [ - ("Tue Jul 24 19:11:02 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:6"""), - ], ) entry( @@ -760,9 +725,6 @@ Rate expressions derived from transition states from B3LYP/cc-pVDZ calculations of Sumathi.Ea is an adjusted value based on a reference reaction and the relative heats of reaction. See paper for more details. """, - history = [ - ("Wed Jul 25 12:56:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:5"""), - ], ) entry( @@ -833,9 +795,6 @@ PrIMe Reaction: r00011467 Bath gas: n-C5H12 """, - history = [ - ("Fri Jul 13 08:02:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990MAR935-950:3"""), - ], ) entry( @@ -909,9 +868,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:02:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1990MAR935-950:4"""), - ], ) entry( @@ -984,9 +940,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:02:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1971WAT6355:4"""), - ], ) entry( @@ -1060,9 +1013,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:02:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1966END/LER4081:2"""), - ], ) entry( @@ -1135,9 +1085,6 @@ 1,2 Hydrogen shift """, - history = [ - ("Fri Jul 13 08:02:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:9"""), - ], ) entry( @@ -1210,9 +1157,6 @@ 1,4 Hydrogen shift """, - history = [ - ("Fri Jul 13 08:02:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:11"""), - ], ) entry( @@ -1282,9 +1226,6 @@ Bath gas: Products Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Fri Jul 13 08:02:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999YAM/MIY2723-2733:1"""), - ], ) entry( @@ -1352,9 +1293,6 @@ u""" PrIMe Reaction: r00011467 """, - history = [ - ("Fri Jul 13 08:02:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1972WAT3738:1"""), - ], ) entry( @@ -1428,9 +1366,6 @@ 1,3 Hydrogen shift """, - history = [ - ("Fri Jul 13 08:03:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:10"""), - ], ) entry( @@ -1496,9 +1431,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015924/rk00000001.xml Bath gas: N2 """, - history = [ - ("Wed Jul 25 13:14:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAL/BAR2483:6"""), - ], ) entry( @@ -1564,9 +1496,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015924/rk00000002.xml Bath gas: n-C4H9ONO """, - history = [ - ("Wed Jul 25 13:16:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1978BAL/GOL108:3"""), - ], ) entry( @@ -1637,9 +1566,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 13:17:24 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987MOR/HEI2641:3"""), - ], ) entry( @@ -1720,10 +1646,6 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Wed Jul 25 13:20:25 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:1"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) entry( @@ -1791,9 +1713,6 @@ The authors have studied the 1-butoxy H-shift reaction, exploring several approaches for deriving rate constants for a reaction system with multiple reactant rotamers and multiple transition state conformers. It is shown that the various treatments are fully consistent, even if the TST expressions themselves appear different. Rate constants are derived at 298 K and 1 atm pressure and compared with the literature. """, - history = [ - ("Wed Jul 25 13:24:26 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003VER/PEE5159-5170:2"""), - ], ) entry( @@ -1882,9 +1801,6 @@ 1-hexyl was generated from the n-hexyl iodide and the products of isomerization and decomposition determined. An RRKM model was developed and high pressure rate constants determined normalizing the relative rates against literature values for beta bond fission reactions for the radical. Tabular results for fall-off effect are presented for T = 500-1900 K and pressures of 0.1 - 1000 bar. """, - history = [ - ("Fri Jul 13 08:03:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2007TSA/WAL141-148:2"""), - ], ) entry( @@ -1964,9 +1880,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:03:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987DOB/BER895:1"""), - ], ) entry( @@ -2046,9 +1959,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:03:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1969WAT/OST2080:1"""), - ], ) entry( @@ -2124,9 +2034,6 @@ Bath gas: Products Pressure dependence: Rate constant is high pressure limit """, - history = [ - ("Fri Jul 13 08:03:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1999YAM/MIY2723-2733:2"""), - ], ) entry( @@ -2203,9 +2110,6 @@ PrIMe Reaction: r00011474 Bath gas: N2 """, - history = [ - ("Fri Jul 13 08:03:29 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987IMB/MAR81:6"""), - ], ) entry( @@ -2282,9 +2186,6 @@ PrIMe Reaction: r00011474 Bath gas: N2 """, - history = [ - ("Fri Jul 13 08:03:30 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987IMB/MAR81:5"""), - ], ) entry( @@ -2369,10 +2270,6 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Tue Jul 24 18:30:54 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:4"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) entry( @@ -2457,10 +2354,6 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Tue Jul 24 18:37:51 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:2"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) entry( @@ -2534,9 +2427,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015688/rk00000001.xml Bath gas: O2 """, - history = [ - ("Wed Jul 25 12:59:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995HAN/WAL1431-1438:10"""), - ], ) entry( @@ -2610,9 +2500,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00015689/rk00000001.xml Bath gas: O2 """, - history = [ - ("Wed Jul 25 13:06:58 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1995HAN/WAL1431-1438:9"""), - ], ) entry( @@ -2688,9 +2575,6 @@ 1,4 Hydrogen shift """, - history = [ - ("Wed Jul 25 13:13:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MAT/GRE95-119:13"""), - ], ) entry( @@ -2758,9 +2642,6 @@ PrIMe Kinetics: http://warehouse.primekinetics.org/depository/reactions/data/r00016683/rk00000001.xml Bath gas: N2 """, - history = [ - ("Wed Jul 25 13:26:44 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1977BAL/BAR2483:9"""), - ], ) entry( @@ -2847,10 +2728,6 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Wed Jul 25 13:30:22 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:3"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) entry( @@ -2927,9 +2804,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 13:32:31 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1986DOB/BER329:3"""), - ], ) entry( @@ -3007,9 +2881,6 @@ Excitation technique: Flash photolysis (laser or conventional) Analytical technique: Laser induced fluorescence """, - history = [ - ("Fri Jul 13 08:05:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1992HUG/HAL645-652:1"""), - ], ) entry( @@ -3087,9 +2958,6 @@ Excitation technique: Thermal Analytical technique: Gas chromatography """, - history = [ - ("Fri Jul 13 08:05:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1982BAL/HIS1615:4"""), - ], ) entry( @@ -3167,9 +3035,6 @@ Rate expressions reported are derived from ab initio transition states using QRRK analysis of the chemically activated reaction pathways. We have only abstracted rate expressions from the paper for 1 atm and 300-900 K. For other pressures and at higher temperatures see paper. """, - history = [ - ("Fri Jul 13 08:05:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004SUN/BOZ1694-1711:21"""), - ], ) entry( @@ -3247,9 +3112,6 @@ Rate expressions reported are derived from ab initio transition states using QRRK analysis of the chemically activated reaction pathways. We have only abstracted rate expressions from the paper for 1 atm and 300-900 K. For other pressures and at higher temperatures see paper. """, - history = [ - ("Fri Jul 13 08:05:01 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2004SUN/BOZ1694-1711:22"""), - ], ) entry( @@ -3340,10 +3202,6 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Tue Jul 24 18:27:53 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:8"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) entry( @@ -3434,10 +3292,6 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Tue Jul 24 18:42:57 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:7"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) entry( @@ -3528,10 +3382,6 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Tue Jul 24 18:45:23 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:9"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) entry( @@ -3622,10 +3472,6 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Tue Jul 24 18:47:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:6"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) entry( @@ -3716,10 +3562,6 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Tue Jul 24 18:49:34 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:5"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) entry( @@ -3816,10 +3658,6 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Tue Jul 24 18:13:06 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:10"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) entry( @@ -3916,10 +3754,6 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Tue Jul 24 18:22:39 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:11"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) entry( @@ -4001,9 +3835,6 @@ Derived from end product yields in the overall reaction of cyclohexyl + O2. """, - history = [ - ("Tue Jul 24 18:58:49 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001HAN/WAL2043-2052:5"""), - ], ) entry( @@ -4085,9 +3916,6 @@ Derived from end product yields in the overall reaction of cyclohexyl + O2. """, - history = [ - ("Tue Jul 24 19:00:56 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001HAN/WAL2043-2052:4"""), - ], ) entry( @@ -4169,9 +3997,6 @@ Derived from end product yields in the overall reaction of cyclohexyl + O2. """, - history = [ - ("Tue Jul 24 19:02:38 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2001HAN/WAL2043-2052:3"""), - ], ) entry( @@ -4264,9 +4089,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 12:52:43 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987DOB/BER895:2"""), - ], ) entry( @@ -4359,9 +4181,6 @@ Excitation technique: Direct photolysis Analytical technique: Gas chromatography """, - history = [ - ("Wed Jul 25 13:28:12 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1987DOB/BER895:3"""), - ], ) entry( @@ -4432,9 +4251,6 @@ Ab initio study of reaction pathways for C6H4 (phenyl) plus C2H2 (acetylene). Used G2M(CC5) method (see paper for details). Calculated many different reaction pathways and intermediates. Only a few of the more important ones are abstracted here. Rate expressions for different pressures for some of the channels are also given in the paper. See paper for further details. Used NIST ChemRate program to calculated rate expressions from ab initio transition states. In paper also provide DfHo heats of formation for many of the intermediates. """, - history = [ - ("Wed Jul 25 13:35:00 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003TOK/LIN11397-11408:7"""), - ], ) entry( @@ -4505,9 +4321,6 @@ Ab initio study of reaction pathways for C6H4 (phenyl) plus C2H2 (acetylene). Used G2M(CC5) method (see paper for details). Calculated many different reaction pathways and intermediates. Only a few of the more important ones are abstracted here. Rate expressions for different pressures for some of the channels are also given in the paper. See paper for further details. Used NIST ChemRate program to calculated rate expressions from ab initio transition states. In paper also provide DfHo heats of formation for many of the intermediates. """, - history = [ - ("Wed Jul 25 13:36:17 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003TOK/LIN11397-11408:6"""), - ], ) entry( @@ -4610,9 +4423,5 @@ not 298-298K, as suggested by NIST. How large it is, however, is personal judgement (or the rates should be refit with the tunneling corrections included). DOI: 10.1039/b307708j """, - history = [ - ("Tue Jul 24 18:40:32 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=2003MER/RAY4828-4833:12"""), - ("Fri Aug 24 19:18:00 2012","Richard West ","action","""Added a comment about the tunneling correction and valid T range."""), - ], ) diff --git a/input/kinetics/families/intra_H_migration/depository.py b/input/kinetics/families/intra_H_migration/depository.py index 7b4ea94d4c..de9b3bc2c6 100644 --- a/input/kinetics/families/intra_H_migration/depository.py +++ b/input/kinetics/families/intra_H_migration/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 70fb735f83..81f1a0f697 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -19,18 +19,13 @@ entry( index = 1, label = "RnH", - group = "OR{R2H, R3H, R4H, R5H, R6H, R7H}", + group = "OR{R2Hall, R3Hall, R4Hall, R5Hall, R6Hall, R7Hall}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41,16 +36,11 @@ 1 *1 R!H 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62,20 +52,27 @@ 2 *3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 4, + label = "R2Hall", + group = "OR{R2H}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, label = "R2H", group = """ @@ -84,20 +81,15 @@ 3 *3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 5, + index = 6, label = "R2H_S", group = """ @@ -106,20 +98,15 @@ 3 *3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 6, + index = 7, label = "R2H_S_cy3", group = """ @@ -129,20 +116,15 @@ 4 R!H 0 {1,{S,D,B}} {2,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 7, + index = 8, label = "R2H_S_cy4", group = """ @@ -153,20 +135,15 @@ 5 R!H 0 {1,{S,D,B}} {4,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 8, + index = 9, label = "R2H_S_cy5", group = """ @@ -178,33 +155,11 @@ 6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 9, - label = "Others-R2H_S", - group = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", - kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -217,16 +172,11 @@ 3 *3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -239,368 +189,318 @@ 3 *3 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 12, - label = "R3H", - group = "OR{R3H_SR, R3H_MS, R3H_BB}", + label = "R3Hall", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *2 R!H 0 {2,{S,D,T,B}} {4,S} +4 *3 H 0 {3,S} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 13, - label = "R3H_SR", + label = "R3HJ", group = """ -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,{S,D,T,B}} +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 1 {1,{S,D,T,B}} {3,{S,D,T,B}} 3 *2 R!H 0 {2,{S,D,T,B}} {4,S} 4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 14, - label = "R3H_SS", + label = "R3H", group = """ -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *2 R!H 0 {2,S} {4,S} +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *2 R!H 0 {2,{S,D,T,B}} {4,S} 4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 15, - label = "R3H_SS_12cy3", + label = "R3H_SR", group = """ -1 *1 R!H 1 {2,S} {5,{S,D,B}} -2 *4 R!H 0 {1,S} {3,S} {5,{S,D,B}} -3 *2 R!H 0 {2,S} {4,S} +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,{S,D,T,B}} +3 *2 R!H 0 {2,{S,D,T,B}} {4,S} 4 *3 H 0 {3,S} -5 R!H 0 {1,{S,D,B}} {2,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 16, - label = "R3H_SS_23cy3", + label = "R3H_SS", group = """ 1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} {5,{S,D,B}} -3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} 4 *3 H 0 {3,S} -5 R!H 0 {2,{S,D,B}} {3,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 17, - label = "R3H_SS_12cy4", + label = "R3H_SS_2Cd", group = """ -1 *1 R!H 1 {2,S} {6,{S,D,B}} -2 *4 R!H 0 {1,S} {3,S} {5,{S,D,B}} +1 *1 R!H 1 {2,S} +2 *4 Cd 0 {1,S} {3,S} 3 *2 R!H 0 {2,S} {4,S} 4 *3 H 0 {3,S} -5 R!H 0 {2,{S,D,B}} {6,{S,D,B}} -6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 18, - label = "R3H_SS_23cy4", + label = "R3H_SS_OOCs", group = """ -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} {6,{S,D,B}} -3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} -4 *3 H 0 {3,S} -5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} -6 R!H 0 {2,{S,D,B}} {5,{S,D,B}} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 *2 Cs 0 {2,S} {4,S} +4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 19, - label = "R3H_SS_13cy4", + label = "R3H_SS_S", group = """ -1 *1 R!H 1 {2,S} {5,{S,D,B}} -2 *4 R!H 0 {1,S} {3,S} -3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} -4 *3 H 0 {3,S} -5 R!H 0 {1,{S,D,B}} {3,{S,D,B}} +1 *1 R!H 1 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 20, - label = "R3H_SS_12cy5", + label = "R3H_SS_12cy3", group = """ -1 *1 R!H 1 {2,S} {7,{S,D,B}} +1 *1 R!H 1 {2,S} {5,{S,D,B}} 2 *4 R!H 0 {1,S} {3,S} {5,{S,D,B}} 3 *2 R!H 0 {2,S} {4,S} 4 *3 H 0 {3,S} -5 R!H 0 {2,{S,D,B}} {6,{S,D,B}} -6 R!H 0 {5,{S,D,B}} {7,{S,D,B}} -7 R!H 0 {1,{S,D,B}} {6,{S,D,B}} +5 R!H 0 {1,{S,D,B}} {2,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 21, - label = "R3H_SS_23cy5", + label = "R3H_SS_23cy3", group = """ 1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} {7,{S,D,B}} +2 *4 R!H 0 {1,S} {3,S} {5,{S,D,B}} 3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} 4 *3 H 0 {3,S} -5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} -6 R!H 0 {5,{S,D,B}} {7,{S,D,B}} -7 R!H 0 {2,{S,D,B}} {6,{S,D,B}} +5 R!H 0 {2,{S,D,B}} {3,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 22, - label = "R3H_SS_13cy5", + label = "R3H_SS_13cy4", group = """ -1 *1 R!H 1 {2,S} {6,{S,D,B}} +1 *1 R!H 1 {2,S} {5,{S,D,B}} 2 *4 R!H 0 {1,S} {3,S} 3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} 4 *3 H 0 {3,S} -5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} -6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} +5 R!H 0 {1,{S,D,B}} {3,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 23, - label = "R3H_SS_2Cd", + label = "R3H_SS_12cy4", group = """ -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,S} +1 *1 R!H 1 {2,S} {6,{S,D,B}} +2 *4 R!H 0 {1,S} {3,S} {5,{S,D,B}} 3 *2 R!H 0 {2,S} {4,S} 4 *3 H 0 {3,S} +5 R!H 0 {2,{S,D,B}} {6,{S,D,B}} +6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 24, - label = "R3H_SS_OC", + label = "R3H_SS_23cy4", group = """ -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 *2 Cs 0 {2,S} {4,S} -4 *3 H 0 {3,S} +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} {6,{S,D,B}} +3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} +4 *3 H 0 {3,S} +5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} +6 R!H 0 {2,{S,D,B}} {5,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 25, - label = "R3H_SS_S", + label = "R3H_SS_13cy5", group = """ -1 *1 R 1 {2,S} -2 *4 Ss 0 {1,S} {3,S} -3 *2 R 0 {2,S} {4,S} -4 *3 H 0 {3,S} +1 *1 R!H 1 {2,S} {6,{S,D,B}} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} +4 *3 H 0 {3,S} +5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} +6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 26, - label = "Others-R3H_SS", - group = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS_12cy5", + group = +""" +1 *1 R!H 1 {2,S} {7,{S,D,B}} +2 *4 R!H 0 {1,S} {3,S} {5,{S,D,B}} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +5 R!H 0 {2,{S,D,B}} {6,{S,D,B}} +6 R!H 0 {5,{S,D,B}} {7,{S,D,B}} +7 R!H 0 {1,{S,D,B}} {6,{S,D,B}} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 27, + label = "R3H_SS_23cy5", + group = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} {7,{S,D,B}} +3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} +4 *3 H 0 {3,S} +5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} +6 R!H 0 {5,{S,D,B}} {7,{S,D,B}} +7 R!H 0 {2,{S,D,B}} {6,{S,D,B}} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 28, label = "R3H_SD", group = """ @@ -610,20 +510,15 @@ 4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 28, + index = 29, label = "R3H_ST", group = """ @@ -633,20 +528,15 @@ 4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 29, + index = 30, label = "R3H_SB", group = """ @@ -656,20 +546,15 @@ 4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 30, + index = 31, label = "R3H_MS", group = """ @@ -679,20 +564,15 @@ 4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 31, + index = 32, label = "R3H_DS", group = """ @@ -702,20 +582,15 @@ 4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 32, + index = 33, label = "R3H_TS", group = """ @@ -725,20 +600,15 @@ 4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 33, + index = 34, label = "R3H_BS", group = """ @@ -748,20 +618,15 @@ 4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 34, + index = 35, label = "R3H_BB", group = """ @@ -771,37 +636,91 @@ 4 *3 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 35, + index = 36, + label = "R4Hall", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *5 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *2 R!H 0 {3,{S,D,T,B}} {5,S} +5 *3 H 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 37, + label = "R4HJ_1", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 1 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *5 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *2 R!H 0 {3,{S,D,T,B}} {5,S} +5 *3 H 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 38, + label = "R4HJ_2", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *5 R!H 1 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *2 R!H 0 {3,{S,D,T,B}} {5,S} +5 *3 H 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 39, label = "R4H", - group = "OR{R4H_RSR, R4H_SMS, R4H_SBB, R4H_BBS, R4H_BBB}", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *5 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *2 R!H 0 {3,{S,D,T,B}} {5,S} +5 *3 H 0 {4,S} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 36, + index = 40, label = "R4H_RSR", group = """ @@ -812,20 +731,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 37, + index = 41, label = "R4H_RSS", group = """ @@ -836,20 +750,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 38, + index = 42, label = "R4H_SSS", group = """ @@ -860,20 +769,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 39, + index = 43, label = "R4H_SSS_CsSCsCs", group = """ @@ -884,20 +788,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 40, + index = 44, label = "R4H_SSS_CsCsSCs", group = """ @@ -908,20 +807,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 41, + index = 45, label = "R4H_SSS_OOCsCs", group = """ @@ -932,20 +826,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 42, + index = 46, label = "R4H_SSS_OO(Cs/Cs)Cs", group = """ @@ -957,20 +846,15 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 43, + index = 47, label = "R4H_SSS_OO(Cs/Cs/Cs)Cs", group = """ @@ -983,20 +867,34 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 44, + index = 48, + label = "R4H_SSS_OOCsCd", + group = +""" +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 *5 Cs 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 49, label = "R4H_DSS", group = """ @@ -1007,20 +905,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 45, + index = 50, label = "R4H_TSS", group = """ @@ -1031,20 +924,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 46, + index = 51, label = "R4H_BSS", group = """ @@ -1055,20 +943,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 47, + index = 52, label = "R4H_RSD", group = """ @@ -1079,20 +962,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 48, + index = 53, label = "R4H_SSD", group = """ @@ -1103,20 +981,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 49, + index = 54, label = "R4H_DSD", group = """ @@ -1127,20 +1000,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 50, + index = 55, label = "R4H_TSD", group = """ @@ -1151,20 +1019,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 51, + index = 56, label = "R4H_BSD", group = """ @@ -1175,20 +1038,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 52, + index = 57, label = "R4H_RST", group = """ @@ -1199,20 +1057,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 53, + index = 58, label = "R4H_SST", group = """ @@ -1223,20 +1076,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 54, + index = 59, label = "R4H_DST", group = """ @@ -1247,20 +1095,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 55, + index = 60, label = "R4H_TST", group = """ @@ -1271,20 +1114,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 56, + index = 61, label = "R4H_BST", group = """ @@ -1295,20 +1133,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 57, + index = 62, label = "R4H_RSB", group = """ @@ -1319,20 +1152,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 58, + index = 63, label = "R4H_SSB", group = """ @@ -1343,20 +1171,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 59, + index = 64, label = "R4H_DSB", group = """ @@ -1367,20 +1190,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 60, + index = 65, label = "R4H_TSB", group = """ @@ -1391,20 +1209,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 61, + index = 66, label = "R4H_BSB", group = """ @@ -1415,20 +1228,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 62, + index = 67, label = "R4H_SMS", group = """ @@ -1439,20 +1247,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 63, + index = 68, label = "R4H_SDS", group = """ @@ -1463,20 +1266,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 64, + index = 69, label = "R4H_STS", group = """ @@ -1487,20 +1285,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 65, + index = 70, label = "R4H_SBS", group = """ @@ -1511,20 +1304,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 66, + index = 71, label = "R4H_SBB", group = """ @@ -1535,20 +1323,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 67, + index = 72, label = "R4H_BBS", group = """ @@ -1559,20 +1342,15 @@ 5 *3 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 68, + index = 73, label = "R4H_BBB", group = """ @@ -1593,219 +1371,262 @@ 15 {Cb,Cbf} 0 {1,B} {14,B} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 69, + index = 74, + label = "R5Hall", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *5 R!H {0,1,2S,2T} {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *2 R!H 0 {4,{S,D,T,B}} {6,S} +6 *3 H 0 {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 75, + label = "R5HJ_1", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 1 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *5 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *2 R!H 0 {4,{S,D,T,B}} {6,S} +6 *3 H 0 {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 76, + label = "R5HJ_2", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 1 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *5 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *2 R!H 0 {4,{S,D,T,B}} {6,S} +6 *3 H 0 {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 77, + label = "R5HJ_3", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *5 R!H 1 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *2 R!H 0 {4,{S,D,T,B}} {6,S} +6 *3 H 0 {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 78, label = "R5H", - group = "OR{R5H_RSSR, R5H_RSMS, R5H_SMSR, R5H_BBSR, R5H_RSBB, R5H_SBBS, R5H_SBBB, R5H_BBBS, R5H_BBBB}", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *5 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *2 R!H 0 {4,{S,D,T,B}} {6,S} +6 *3 H 0 {5,S} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 70, + index = 79, label = "R5H_RSSR", group = """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,{S,D,T,B}} 5 *2 R!H 0 {4,{S,D,T,B}} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 71, + index = 80, label = "R5H_SSSR", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,{S,D,T,B}} 5 *2 R!H 0 {4,{S,D,T,B}} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 72, + index = 81, label = "R5H_SSSS", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 73, + index = 82, label = "R5H_CCCC_O", group = """ 1 *1 O 1 {2,S} 2 *4 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} +3 *6 C 0 {2,S} {4,S} 4 *5 C 0 {3,S} {5,S} 5 *2 C 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 74, + index = 83, label = "R5H_SSSS_CsCsCsSCs", group = """ 1 *1 Cs 1 {2,S} 2 *4 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Ss 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 75, + index = 84, label = "R5H_SSSS_OOCCC", group = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 76, + index = 85, label = "R5H_SSSS_OO(Cs/Cs)Cs", group = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {7,S} +3 *6 Cs 0 {2,S} {4,S} {7,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 77, + index = 86, label = "R5H_SSSS_OO(Cs/Cs/Cs)Cs", group = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {7,S} {8,S} +3 *6 Cs 0 {2,S} {4,S} {7,S} {8,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -1813,52 +1634,42 @@ 8 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 78, + index = 87, label = "R5H_SSSS_OOCs(Cs/Cs)", group = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} {7,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} 7 Cs 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 79, + index = 88, label = "R5H_SSSS_OOCs(Cs/Cs/Cs)", group = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} {7,S} {8,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -1866,1001 +1677,801 @@ 8 Cs 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 80, + index = 89, label = "R5H_SSSD", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Cd 0 {3,S} {5,D} 5 *2 Cd 0 {4,D} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 81, + index = 90, label = "R5H_SSST", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Ct 0 {3,S} {5,T} 5 *2 Ct 0 {4,T} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 82, + index = 91, label = "R5H_SSSB", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Cb 0 {3,S} {5,B} 5 *2 Cb 0 {4,B} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 83, + index = 92, label = "R5H_DSSR", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,{S,D,T,B}} 5 *2 R!H 0 {4,{S,D,T,B}} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 84, + index = 93, label = "R5H_DSSS", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 85, + index = 94, label = "R5H_DSSD", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Cd 0 {3,S} {5,D} 5 *2 Cd 0 {4,D} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 86, + index = 95, label = "R5H_DSST", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Ct 0 {3,S} {5,T} 5 *2 Ct 0 {4,T} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 87, + index = 96, label = "R5H_DSSB", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Cb 0 {3,S} {5,B} 5 *2 Cb 0 {4,B} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 88, + index = 97, label = "R5H_TSSR", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,{S,D,T,B}} 5 *2 R!H 0 {4,{S,D,T,B}} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 89, + index = 98, label = "R5H_TSSS", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 90, + index = 99, label = "R5H_TSSD", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Cd 0 {3,S} {5,D} 5 *2 Cd 0 {4,D} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 91, + index = 100, label = "R5H_TSST", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Ct 0 {3,S} {5,T} 5 *2 Ct 0 {4,T} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 92, + index = 101, label = "R5H_TSSB", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Cb 0 {3,S} {5,B} 5 *2 Cb 0 {4,B} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 93, + index = 102, label = "R5H_BSSR", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,{S,D,T,B}} 5 *2 R!H 0 {4,{S,D,T,B}} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 94, + index = 103, label = "R5H_BSSS", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 95, + index = 104, label = "R5H_BSSD", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Cd 0 {3,S} {5,D} 5 *2 Cd 0 {4,D} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 96, + index = 105, label = "R5H_BSST", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Ct 0 {3,S} {5,T} 5 *2 Ct 0 {4,T} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 97, + index = 106, label = "R5H_BSSB", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Cb 0 {3,S} {5,B} 5 *2 Cb 0 {4,B} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 98, + index = 107, label = "R5H_RSMS", group = """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} +3 *6 R!H 0 {2,S} {4,{D,T,B}} 4 *5 R!H 0 {3,{D,T,B}} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 99, + index = 108, label = "R5H_SSMS", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} +3 *6 R!H 0 {2,S} {4,{D,T,B}} 4 *5 R!H 0 {3,{D,T,B}} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 100, + index = 109, label = "R5H_DSMS", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} +3 *6 R!H 0 {2,S} {4,{D,T,B}} 4 *5 R!H 0 {3,{D,T,B}} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 101, + index = 110, label = "R5H_TSMS", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} +3 *6 R!H 0 {2,S} {4,{D,T,B}} 4 *5 R!H 0 {3,{D,T,B}} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 102, + index = 111, label = "R5H_BSMS", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} +3 *6 R!H 0 {2,S} {4,{D,T,B}} 4 *5 R!H 0 {3,{D,T,B}} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 103, + index = 112, label = "R5H_SMSR", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} +3 *6 R!H 0 {2,{D,T,B}} {4,S} 4 *5 R!H 0 {3,S} {5,{S,D,T,B}} 5 *2 R!H 0 {4,{S,D,T,B}} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 104, + index = 113, label = "R5H_SMSS", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} +3 *6 R!H 0 {2,{D,T,B}} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 105, + index = 114, label = "R5H_SMSD", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} +3 *6 R!H 0 {2,{D,T,B}} {4,S} 4 *5 Cd 0 {3,S} {5,D} 5 *2 Cd 0 {4,D} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 106, + index = 115, label = "R5H_SMST", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} +3 *6 R!H 0 {2,{D,T,B}} {4,S} 4 *5 Ct 0 {3,S} {5,T} 5 *2 Ct 0 {4,T} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 107, + index = 116, label = "R5H_SMSB", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} +3 *6 R!H 0 {2,{D,T,B}} {4,S} 4 *5 Cb 0 {3,S} {5,B} 5 *2 Cb 0 {4,B} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 108, + index = 117, label = "R5H_BBSR", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 R!H 0 {3,S} {5,{S,D,T,B}} 5 *2 R!H 0 {4,{S,D,T,B}} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 109, + index = 118, label = "R5H_BBSS", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 110, + index = 119, label = "R5H_BBSD", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 Cd 0 {3,S} {5,D} 5 *2 Cd 0 {4,D} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 111, + index = 120, label = "R5H_BBST", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 Ct 0 {3,S} {5,T} 5 *2 Ct 0 {4,T} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 112, + index = 121, label = "R5H_BBSB", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} +3 *6 Cb 0 {2,B} {4,S} 4 *5 Cb 0 {3,S} {5,B} 5 *2 Cb 0 {4,B} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 113, + index = 122, label = "R5H_RSBB", group = """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 Cb 0 {2,S} {4,B} +3 *6 Cb 0 {2,S} {4,B} 4 *5 Cbf 0 {3,B} {5,B} 5 *2 Cb 0 {4,B} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 114, + index = 123, label = "R5H_SSBB", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 Cb 0 {2,S} {4,B} +3 *6 Cb 0 {2,S} {4,B} 4 *5 Cbf 0 {3,B} {5,B} 5 *2 Cb 0 {4,B} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 115, + index = 124, label = "R5H_DSBB", group = """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 Cb 0 {2,S} {4,B} +3 *6 Cb 0 {2,S} {4,B} 4 *5 Cbf 0 {3,B} {5,B} 5 *2 Cb 0 {4,B} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 116, + index = 125, label = "R5H_TSBB", group = """ 1 *1 Ct 1 {2,T} 2 *4 Ct 0 {1,T} {3,S} -3 Cb 0 {2,S} {4,B} +3 *6 Cb 0 {2,S} {4,B} 4 *5 Cbf 0 {3,B} {5,B} 5 *2 Cb 0 {4,B} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 117, + index = 126, label = "R5H_BSBB", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cb 0 {1,B} {3,S} -3 Cb 0 {2,S} {4,B} +3 *6 Cb 0 {2,S} {4,B} 4 *5 Cbf 0 {3,B} {5,B} 5 *2 Cb 0 {4,B} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 118, + index = 127, label = "R5H_SBBS", group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} +3 *6 Cbf 0 {2,B} {4,B} 4 *5 Cb 0 {3,B} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 119, + index = 128, label = "R5H_SBBB", group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} {16,B} -3 Cbf 0 {2,B} {4,B} {13,B} +3 *6 Cbf 0 {2,B} {4,B} {13,B} 4 *5 Cbf 0 {3,B} {5,B} {10,B} 5 *2 Cb 0 {4,B} {6,S} {7,B} 6 *3 H 0 {5,S} @@ -2876,26 +2487,21 @@ 16 {Cb,Cbf} 0 {2,B} {15,B} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 120, + index = 129, label = "R5H_BBBS", group = """ 1 *1 Cb 1 {2,B} {16,B} 2 *4 Cbf 0 {1,B} {3,B} {13,B} -3 Cbf 0 {2,B} {4,B} {10,B} +3 *6 Cbf 0 {2,B} {4,B} {10,B} 4 *5 Cb 0 {3,B} {5,S} {7,B} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -2911,26 +2517,21 @@ 16 {Cb,Cbf} 0 {1,B} {15,B} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 121, + index = 130, label = "R5H_BBBB", group = """ 1 *1 Cb 1 {2,B} {19,B} 2 *4 Cbf 0 {1,B} {3,B} {16,B} -3 Cbf 0 {2,B} {4,B} {13,B} +3 *6 Cbf 0 {2,B} {4,B} {13,B} 4 *5 Cbf 0 {3,B} {5,B} {10,B} 5 *2 Cb 0 {4,B} {6,S} {7,B} 6 *3 H 0 {5,S} @@ -2949,175 +2550,254 @@ 19 {Cb,Cbf} 0 {1,B} {18,B} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 122, - label = "R6H", - group = "OR{R6H_RSSSR, R6H_RSSMS, R6H_RSMSR, R6H_SMSSR, R6H_SMSMS, R6H_BBSRS, R6H_BBSSM, R6H_BBSBB, R6H_SBBSR, R6H_RSBBS, R6H_BBBSR, R6H_SBBBS, R6H_RSBBB, R6H_SBBBB, R6H_BBBBS, R6H_BBBBB}", + index = 131, + label = "R6Hall", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H {0,1,2S,2T} {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *5 R!H {0,1,2S,2T} {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *2 R!H 0 {5,{S,D,T,B}} {7,S} +7 *3 H 0 {6,S} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 123, - label = "R6H_RSSSR", + index = 132, + label = "R6HJ_1", group = """ 1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,{S,D,T,B}} +2 *4 R!H 1 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *2 R!H 0 {5,{S,D,T,B}} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 124, + index = 133, + label = "R6HJ_2", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 1 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *2 R!H 0 {5,{S,D,T,B}} {7,S} +7 *3 H 0 {6,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 134, + label = "R6HJ_3", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 1 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *2 R!H 0 {5,{S,D,T,B}} {7,S} +7 *3 H 0 {6,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 135, + label = "R6HJ_4", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *5 R!H 1 {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *2 R!H 0 {5,{S,D,T,B}} {7,S} +7 *3 H 0 {6,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 136, + label = "R6H", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *2 R!H 0 {5,{S,D,T,B}} {7,S} +7 *3 H 0 {6,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 137, + label = "R6H_RSSSR", + group = +""" +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,{S,D,T,B}} +6 *2 R!H 0 {5,{S,D,T,B}} {7,S} +7 *3 H 0 {6,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 138, label = "R6H_SSSSR", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,{S,D,T,B}} 6 *2 R!H 0 {5,{S,D,T,B}} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 125, + index = 139, label = "R6H_SSSSS", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 126, + index = 140, label = "R6H_SSSSS_OO", group = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 127, + index = 141, label = "R6H_SSSSS_OO(Cs/Cs)Cs", group = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {8,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} {8,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} 7 *3 H 0 {6,S} 8 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 130, + index = 144, label = "R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs)", group = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {8,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} {8,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} {9,S} 7 *3 H 0 {6,S} @@ -3125,54 +2805,44 @@ 9 Cs 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 129, + index = 143, label = "R6H_SSSSS_OOCCC(Cs/Cs)", group = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} {8,S} 7 *3 H 0 {6,S} 8 Cs 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 130, + index = 144, label = "R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs)", group = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {8,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} {8,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} {9,S} 7 *3 H 0 {6,S} @@ -3180,1084 +2850,1026 @@ 9 Cs 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 131, + index = 145, + label = "R6H_SSSSS_bicyclopentane", + group = +""" +1 *1 R!H 1 {2,S} {8,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} {9,S} +4 *7 R!H 0 {3,S} {5,S} {11,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 R!H 0 {5,S} {7,S} {10,S} +7 *3 H 0 {6,S} +8 C 0 {1,S} {9,S} +9 C 0 {3,S} {8,S} +10 C 0 {6,S} {11,D} +11 C 0 {4,S} {10,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 146, label = "R6H_SSSSD", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,D} 6 *2 R!H 0 {5,D} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 132, + index = 147, label = "R6H_SSSST", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,T} 6 *2 R!H 0 {5,T} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 133, + index = 148, label = "R6H_SSSSB", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,B} 6 *2 R!H 0 {5,B} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 134, + index = 149, label = "R6H_DSSSR", group = """ 1 *1 R!H 1 {2,D} 2 *4 R!H 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,{S,D,T,B}} 6 *2 R!H 0 {5,{S,D,T,B}} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 135, + index = 150, label = "R6H_DSSSS", group = """ 1 *1 R!H 1 {2,D} 2 *4 R!H 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 136, + index = 151, label = "R6H_DSSSD", group = """ 1 *1 R!H 1 {2,D} 2 *4 R!H 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,D} 6 *2 R!H 0 {5,D} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 137, + index = 152, label = "R6H_DSSST", group = """ 1 *1 R!H 1 {2,D} 2 *4 R!H 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,T} 6 *2 R!H 0 {5,T} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 138, + index = 153, label = "R6H_DSSSB", group = """ 1 *1 R!H 1 {2,D} 2 *4 R!H 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,B} 6 *2 R!H 0 {5,B} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 139, + index = 154, label = "R6H_TSSSR", group = """ 1 *1 R!H 1 {2,T} 2 *4 R!H 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,{S,D,T,B}} 6 *2 R!H 0 {5,{S,D,T,B}} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 140, + index = 155, label = "R6H_TSSSS", group = """ 1 *1 R!H 1 {2,T} 2 *4 R!H 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 141, + index = 156, label = "R6H_TSSSD", group = """ 1 *1 R!H 1 {2,T} 2 *4 R!H 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,D} 6 *2 R!H 0 {5,D} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 142, + index = 157, label = "R6H_TSSST", group = """ 1 *1 R!H 1 {2,T} 2 *4 R!H 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,T} 6 *2 R!H 0 {5,T} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 143, + index = 158, label = "R6H_TSSSB", group = """ 1 *1 R!H 1 {2,T} 2 *4 R!H 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,B} 6 *2 R!H 0 {5,B} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 144, + index = 159, label = "R6H_BSSSR", group = """ 1 *1 R!H 1 {2,B} 2 *4 R!H 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,{S,D,T,B}} 6 *2 R!H 0 {5,{S,D,T,B}} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 145, + index = 160, label = "R6H_BSSSS", group = """ 1 *1 R!H 1 {2,B} 2 *4 R!H 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 146, + index = 161, label = "R6H_BSSSD", group = """ 1 *1 R!H 1 {2,B} 2 *4 R!H 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,D} 6 *2 R!H 0 {5,D} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 147, + index = 162, label = "R6H_BSSST", group = """ 1 *1 R!H 1 {2,B} 2 *4 R!H 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,T} 6 *2 R!H 0 {5,T} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 148, + index = 163, label = "R6H_BSSSB", group = """ 1 *1 R!H 1 {2,B} 2 *4 R!H 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,B} 6 *2 R!H 0 {5,B} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 149, + index = 164, label = "R6H_RSSMS", group = """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,{D,T,B}} 5 *5 R!H 0 {4,{D,T,B}} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 150, + index = 165, label = "R6H_RSMSR", group = """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} -4 R!H 0 {3,{D,T,B}} {5,S} +3 *6 R!H 0 {2,S} {4,{D,T,B}} +4 *7 R!H 0 {3,{D,T,B}} {5,S} 5 *5 R!H 0 {4,S} {6,{S,D,T,B}} 6 *2 R!H 0 {5,{S,D,T,B}} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 151, + index = 166, label = "R6H_SMSSR", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,{D,T,B}} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,{S,D,T,B}} 6 *2 R!H 0 {5,{S,D,T,B}} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 152, + index = 167, label = "R6H_SMSMS", group = """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,{D,T,B}} +3 *6 R!H 0 {2,{D,T,B}} {4,S} +4 *7 R!H 0 {3,S} {5,{D,T,B}} 5 *5 R!H 0 {4,{D,T,B}} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 153, + index = 168, label = "R6H_BBSRS", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} +3 *6 Cb 0 {2,B} {4,S} +4 *7 R!H 0 {3,S} {5,{S,D,T,B}} 5 *5 R!H 0 {4,{S,D,T,B}} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 154, + index = 169, label = "R6H_BBSSM", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 Cb 0 {2,B} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,{D,T,B}} 6 *2 R!H 0 {5,{D,T,B}} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 155, + index = 170, label = "R6H_BBSBB", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 Cb 0 {3,S} {5,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 Cb 0 {3,S} {5,B} 5 *5 Cbf 0 {4,B} {6,B} 6 *2 Cb 0 {5,B} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 156, + index = 171, label = "R6H_SBBSR", group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} 5 *5 R!H 0 {4,S} {6,{S,D,T,B}} 6 *2 R!H 0 {5,{S,D,T,B}} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 157, + index = 172, label = "R6H_RSBBS", group = """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 158, + index = 173, label = "R6H_BBBSR", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} 5 *5 R!H 0 {4,S} {6,{S,D,T,B}} 6 *2 R!H 0 {5,{S,D,T,B}} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 159, + index = 174, label = "R6H_SBBBS", group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 160, + index = 175, label = "R6H_RSBBB", group = """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cbf 0 {4,B} {6,B} 6 *2 Cb 0 {5,B} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 161, + index = 176, label = "R6H_SBBBB", group = """ 1 *1 R!H 1 {2,S} 2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cbf 0 {4,B} {6,B} 6 *2 Cb 0 {5,B} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 162, + index = 177, label = "R6H_BBBBS", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cb 0 {4,B} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 163, + index = 178, label = "R6H_BBBBB", group = """ 1 *1 Cb 1 {2,B} 2 *4 Cbf 0 {1,B} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cbf 0 {3,B} {5,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cbf 0 {3,B} {5,B} 5 *5 Cbf 0 {4,B} {6,B} 6 *2 Cb 0 {5,B} {7,S} 7 *3 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 164, - label = "R7H", + index = 179, + label = "R7Hall", group = """ -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} -3 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} -6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} -7 *2 R!H 0 {6,{S,D,T,B}} {8,S} -8 *3 H 0 {7,S} +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H {0,1,2S,2T} {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H {0,1,2S,2T} {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H {0,1,2S,2T} {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H {0,1,2S,2T} {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *5 R!H {0,1,2S,2T} {5,{S,D,T,B}} {7,{S,D,T,B}} +7 *2 R!H 0 {6,{S,D,T,B}} {8,S} +8 *3 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 165, - label = "R7H_OOCs4", + index = 180, + label = "R7HJ_1", group = """ -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 1 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} 7 *2 R!H 0 {6,{S,D,T,B}} {8,S} 8 *3 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 166, - label = "R7H_OOCCCC(Cs/Cs)", + index = 181, + label = "R7HJ_2", group = """ -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 1 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} -7 *2 R!H 0 {6,{S,D,T,B}} {8,S} {9,S} +7 *2 R!H 0 {6,{S,D,T,B}} {8,S} 8 *3 H 0 {7,S} -9 Cs 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 167, - label = "O_rad_out", + index = 182, + label = "R7HJ_3", group = """ -1 *1 O 1 +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 1 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} +7 *2 R!H 0 {6,{S,D,T,B}} {8,S} +8 *3 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 168, - label = "S_rad_out", + index = 183, + label = "R7HJ_4", group = """ -1 *1 S 1 +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 1 {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} +7 *2 R!H 0 {6,{S,D,T,B}} {8,S} +8 *3 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 169, - label = "Cd_rad_out_double", + index = 184, + label = "R7HJ_5", group = """ -1 *1 Cd 1 {2,D} -2 Cd 0 {1,D} +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *5 R!H 1 {5,{S,D,T,B}} {7,{S,D,T,B}} +7 *2 R!H 0 {6,{S,D,T,B}} {8,S} +8 *3 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 170, - label = "Cd_rad_out_single", + index = 185, + label = "R7H", group = """ -1 *1 Cd 1 {2,S} -2 R 0 {1,S} +1 *1 R!H 1 {2,{S,D,T,B}} +2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} +7 *2 R!H 0 {6,{S,D,T,B}} {8,S} +8 *3 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 171, - label = "Cd_rad_out_singleH", + index = 186, + label = "R7H_OOCs4", group = """ -1 *1 Cd 1 {2,S} -2 H 0 {1,S} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} +7 *2 R!H 0 {6,{S,D,T,B}} {8,S} +8 *3 H 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 172, - label = "Cd_rad_out_singleNd", + index = 187, + label = "R7H_OOCCCC(Cs/Cs)", + group = +""" +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} +7 *2 R!H 0 {6,{S,D,T,B}} {8,S} {9,S} +8 *3 H 0 {7,S} +9 Cs 0 {7,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 188, + label = "O_rad_out", + group = +""" +1 *1 O 1 +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 189, + label = "S_rad_out", + group = +""" +1 *1 S 1 +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 190, + label = "Cd_rad_out_double", + group = +""" +1 *1 Cd 1 {2,D} +2 Cd 0 {1,D} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 191, + label = "Cd_rad_out_single", + group = +""" +1 *1 Cd 1 {2,S} +2 R 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 192, + label = "Cd_rad_out_singleH", + group = +""" +1 *1 Cd 1 {2,S} +2 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 193, + label = "Cd_rad_out_singleNd", group = """ 1 *1 Cd 1 {2,S} 2 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 173, + index = 194, label = "Cd_rad_out_singleDe", group = """ @@ -4265,20 +3877,15 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 174, + index = 195, label = "Ct_rad_out", group = """ @@ -4286,20 +3893,15 @@ 2 *4 Ct 0 {1,T} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 175, + index = 196, label = "Cb_rad_out", group = """ @@ -4307,20 +3909,15 @@ 2 *4 {Cb,Cbf} 0 {1,B} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 176, + index = 197, label = "CO_rad_out", group = """ @@ -4328,20 +3925,15 @@ 2 O 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 177, + index = 198, label = "C=S_rad_out", group = """ @@ -4349,20 +3941,15 @@ 2 Sd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 178, + index = 199, label = "C_rad_out_single", group = """ @@ -4371,20 +3958,15 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 179, + index = 200, label = "C_rad_out_2H", group = """ @@ -4393,20 +3975,15 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 180, + index = 201, label = "C_rad_out_1H", group = """ @@ -4415,20 +3992,15 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 181, + index = 202, label = "C_rad_out_H/NonDeC", group = """ @@ -4437,20 +4009,15 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 182, + index = 203, label = "C_rad_out_H/NonDeO", group = """ @@ -4459,20 +4026,15 @@ 3 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 183, + index = 204, label = "C_rad_out_H/NonDeS", group = """ @@ -4481,20 +4043,15 @@ 3 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 184, + index = 205, label = "C_rad_out_H/OneDe", group = """ @@ -4503,20 +4060,15 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 185, + index = 206, label = "C_rad_out_noH", group = """ @@ -4525,20 +4077,15 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 186, + index = 207, label = "C_rad_out_NonDe", group = """ @@ -4547,20 +4094,15 @@ 3 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 187, + index = 208, label = "C_rad_out_Cs2", group = """ @@ -4569,20 +4111,15 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 188, + index = 209, label = "C_rad_out_Cs2_cy3", group = """ @@ -4591,20 +4128,15 @@ 3 Cs 0 {1,S} {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 189, + index = 210, label = "C_rad_out_Cs2_cy4", group = """ @@ -4614,20 +4146,15 @@ 4 {Cs,Cd} 0 {2,S} {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 190, + index = 211, label = "C_rad_out_Cs2_cy5", group = """ @@ -4638,37 +4165,15 @@ 5 {Cs,Cd,Cb,Ct} 0 {3,S} {4,{S,D,T,B}} """, kinetics = None, - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 191, - label = "Others-C_rad_out_Cs2", - group = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 192, + index = 212, label = "C_rad_out_NDMustO", group = """ @@ -4677,20 +4182,15 @@ 3 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 193, + index = 213, label = "C_rad_out_OneDe", group = """ @@ -4699,20 +4199,15 @@ 3 {Cs,O,S} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 194, + index = 214, label = "C_rad_out_OneDe/Cs", group = """ @@ -4721,20 +4216,15 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 195, + index = 215, label = "C_rad_out_OneDe/O", group = """ @@ -4743,20 +4233,15 @@ 3 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 196, + index = 216, label = "C_rad_out_OneDe/S", group = """ @@ -4765,20 +4250,15 @@ 3 S 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 197, + index = 217, label = "C_rad_out_TwoDe", group = """ @@ -4787,20 +4267,15 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 198, + index = 218, label = "CO_H_out", group = """ @@ -4808,20 +4283,15 @@ 2 *3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 199, + index = 219, label = "O_H_out", group = """ @@ -4829,20 +4299,15 @@ 2 *3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 200, + index = 220, label = "Ct_H_out", group = """ @@ -4850,20 +4315,15 @@ 2 *3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 201, + index = 221, label = "Cb_H_out", group = """ @@ -4871,20 +4331,15 @@ 2 *3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 202, + index = 222, label = "S_H_out", group = """ @@ -4892,20 +4347,15 @@ 2 *3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 203, + index = 223, label = "Cd_H_out_double", group = """ @@ -4914,20 +4364,15 @@ 3 {Cd,O} 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 204, + index = 224, label = "Cd_H_out_doubleC", group = """ @@ -4936,20 +4381,15 @@ 3 Cd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 205, + index = 225, label = "Cd_H_out_doubleO", group = """ @@ -4958,20 +4398,15 @@ 3 O 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 206, + index = 226, label = "Cd_H_out_single", group = """ @@ -4980,20 +4415,15 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 207, + index = 227, label = "Cd_H_out_singleH", group = """ @@ -5002,20 +4432,15 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 208, + index = 228, label = "Cd_H_out_singleNd", group = """ @@ -5024,20 +4449,15 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 209, + index = 229, label = "Cd_H_out_singleDe", group = """ @@ -5046,20 +4466,15 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 210, + index = 230, label = "Cs_H_out", group = """ @@ -5069,20 +4484,15 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 211, + index = 231, label = "Cs_H_out_2H", group = """ @@ -5092,20 +4502,34 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 212, + index = 232, + label = "Cs_H_out_2H/NonDeC", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 233, label = "Cs_H_out_1H", group = """ @@ -5115,20 +4539,15 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 213, + index = 234, label = "Cs_H_out_H/NonDeC", group = """ @@ -5138,20 +4557,15 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 214, + index = 235, label = "Cs_H_out_H/(NonDeC/Cs)", group = """ @@ -5162,20 +4576,15 @@ 5 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 215, + index = 237, label = "Cs_H_out_H/(NonDeC/Cs/Cs)", group = """ @@ -5187,20 +4596,15 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 216, + index = 238, label = "Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", group = """ @@ -5213,20 +4617,35 @@ 7 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 217, + index = 239, + label = "Cs_H_out_H/(NonDeC/O)", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 H 0 {1,S} +5 O 0 {3,S} {6,S} +6 H 0 {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 240, label = "Cs_H_out_H/NonDeO", group = """ @@ -5236,20 +4655,15 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 218, + index = 241, label = "Cs_H_out_OOH/H", group = """ @@ -5260,20 +4674,15 @@ 5 O 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 219, + index = 242, label = "Cs_H_out_H/NonDeS", group = """ @@ -5283,491 +4692,645 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 220, + index = 243, label = "Cs_H_out_H/OneDe", group = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 {Cd,Ct,CS,CO} 0 {1,S} +4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 221, - label = "Cs_H_out_OOH", + index = 244, + label = "Cs_H_out_H/Ct", group = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} -3 R 0 {1,S} -4 O 0 {1,S} {5,S} -5 O 0 {4,S} +3 C 0 {1,S} {5,T} +4 H 0 {1,S} +5 C 0 {3,T} {6,S} +6 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 222, - label = "Cs_H_out_OOH/Cs", + index = 245, + label = "Cs_H_out_H/CO", group = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} -3 Cs 0 {1,S} -4 O 0 {1,S} {5,S} -5 O 0 {4,S} +3 C 0 {1,S} {5,D} {6,S} +4 H 0 {1,S} +5 O 0 {3,D} +6 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 223, - label = "Cs_H_out_noH", + index = 246, + label = "Cs_H_out_H/CS", group = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 H 0 {1,S} +5 S 0 {3,D} +6 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 224, - label = "Cs_H_out_NonDe", + index = 247, + label = "Cs_H_out_H/Cd", group = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 R!H 0 {1,S} -""", +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 H 0 {1,S} +5 C 0 {3,D} {7,S} {8,S} +6 R 0 {3,S} +7 R 0 {5,S} +8 R 0 {5,S} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 225, - label = "Cs_H_out_Cs2", + index = 248, + label = "Cs_H_out_noH", group = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 R!H 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 226, - label = "Cs_H_out_Cs2_cy3", + index = 249, + label = "Cs_H_out_NonDe", group = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {1,S} {3,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 227, - label = "Cs_H_out_Cs2_cy4", + index = 250, + label = "Cs_H_out_Cs2", group = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {6,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {3,S} {4,S} -6 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 228, - label = "Cs_H_out_Cs2_cy5", + index = 251, + label = "Cs_H_out_Cs2_cy3", group = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {7,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {6,S} -5 Cs 0 {3,S} {6,S} -6 Cs 0 {4,S} {5,S} -7 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {1,S} {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 229, - label = "Others-Cs_H_out_Cs2", - group = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + index = 252, + label = "Cs_H_out_Cs2_cy4", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {3,S} {4,S} +""", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 230, + index = 253, + label = "Cs_H_out_Cs2_cy5", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 254, label = "Cs_H_out_NDMustO", group = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 O 0 {1,S} 4 {Cs,O} 0 {1,S} -5 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 231, + index = 255, label = "Cs_H_out_OneDe", + group = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 256, + label = "Cs_H_out_Ct", group = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,T} +4 {Cs,O} 0 {1,S} +5 C 0 {3,T} {6,S} +6 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 232, + index = 257, + label = "Cs_H_out_CO", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 {Cs,O} 0 {1,S} +5 O 0 {3,D} +6 R 0 {3,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 258, + label = "Cs_H_out_CS", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 {Cs,O} 0 {1,S} +5 S 0 {3,D} +6 R 0 {3,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 259, + label = "Cs_H_out_Cd", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 {Cs,O} 0 {1,S} +5 C 0 {3,D} {7,S} {8,S} +6 R 0 {3,S} +7 R 0 {5,S} +8 R 0 {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 260, label = "Cs_H_out_TwoDe", + group = "OR{Cs_H_out_CdCd, Cs_H_out_CdCt, Cs_H_out_CtCt}", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 261, + label = "Cs_H_out_CtCt", group = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,T} +4 C 0 {1,S} {7,T} +5 C 0 {3,T} {6,S} +6 R 0 {5,S} +7 C 0 {4,T} {8,S} +8 R 0 {7,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 262, + label = "Cs_H_out_CdCt", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {9,S} +4 C 0 {1,S} {7,T} +5 C 0 {3,D} {6,S} {10,S} +6 R 0 {5,S} +7 C 0 {4,T} {8,S} +8 C 0 {7,S} +9 R 0 {3,S} +10 R 0 {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 263, + label = "Cs_H_out_CdCd", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {9,S} +4 C 0 {1,S} {7,D} {10,S} +5 C 0 {3,D} {6,S} {11,S} +6 R 0 {5,S} +7 C 0 {4,D} {8,S} {12,S} +8 C 0 {7,S} +9 R 0 {3,S} +10 R 0 {4,S} +11 R 0 {5,S} +12 R 0 {7,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 264, + label = "Cs_H_out_OOH", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 R 0 {1,S} +4 O 0 {1,S} {5,S} +5 O 0 {4,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 265, + label = "Cs_H_out_OOH/Cs", + group = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 O 0 {1,S} {5,S} +5 O 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( """ L1: RnH - L2: R2H - L3: R2H_S - L4: R2H_S_cy3 - L4: R2H_S_cy4 - L4: R2H_S_cy5 - L4: Others-R2H_S - L3: R2H_D - L3: R2H_B - L2: R3H - L3: R3H_SR - L4: R3H_SS - L5: R3H_SS_12cy3 - L5: R3H_SS_23cy3 - L5: R3H_SS_12cy4 - L5: R3H_SS_23cy4 - L5: R3H_SS_13cy4 - L5: R3H_SS_12cy5 - L5: R3H_SS_23cy5 - L5: R3H_SS_13cy5 - L5: R3H_SS_2Cd - L5: R3H_SS_OC - L5: R3H_SS_S - L5: Others-R3H_SS - L4: R3H_SD - L4: R3H_ST - L4: R3H_SB - L3: R3H_MS - L4: R3H_DS - L4: R3H_TS - L4: R3H_BS - L3: R3H_BB - L2: R4H - L3: R4H_RSR - L4: R4H_RSS - L5: R4H_SSS - L6: R4H_SSS_CsSCsCs - L6: R4H_SSS_CsCsSCs - L6: R4H_SSS_OOCsCs - L7: R4H_SSS_OO(Cs/Cs)Cs - L8: R4H_SSS_OO(Cs/Cs/Cs)Cs - L5: R4H_DSS - L5: R4H_TSS - L5: R4H_BSS - L4: R4H_RSD - L5: R4H_SSD - L5: R4H_DSD - L5: R4H_TSD - L5: R4H_BSD - L4: R4H_RST - L5: R4H_SST - L5: R4H_DST - L5: R4H_TST - L5: R4H_BST - L4: R4H_RSB - L5: R4H_SSB - L5: R4H_DSB - L5: R4H_TSB - L5: R4H_BSB - L3: R4H_SMS - L4: R4H_SDS - L4: R4H_STS - L4: R4H_SBS - L3: R4H_SBB - L3: R4H_BBS - L3: R4H_BBB - L2: R5H - L3: R5H_RSSR - L4: R5H_SSSR - L5: R5H_SSSS - L6: R5H_CCCC_O - L6: R5H_SSSS_CsCsCsSCs - L6: R5H_SSSS_OOCCC - L7: R5H_SSSS_OO(Cs/Cs)Cs - L8: R5H_SSSS_OO(Cs/Cs/Cs)Cs - L7: R5H_SSSS_OOCs(Cs/Cs) - L8: R5H_SSSS_OOCs(Cs/Cs/Cs) - L5: R5H_SSSD - L5: R5H_SSST - L5: R5H_SSSB - L4: R5H_DSSR - L5: R5H_DSSS - L5: R5H_DSSD - L5: R5H_DSST - L5: R5H_DSSB - L4: R5H_TSSR - L5: R5H_TSSS - L5: R5H_TSSD - L5: R5H_TSST - L5: R5H_TSSB - L4: R5H_BSSR - L5: R5H_BSSS - L5: R5H_BSSD - L5: R5H_BSST - L5: R5H_BSSB - L3: R5H_RSMS - L4: R5H_SSMS - L4: R5H_DSMS - L4: R5H_TSMS - L4: R5H_BSMS - L3: R5H_SMSR - L4: R5H_SMSS - L4: R5H_SMSD - L4: R5H_SMST - L4: R5H_SMSB - L3: R5H_BBSR - L4: R5H_BBSS - L4: R5H_BBSD - L4: R5H_BBST - L4: R5H_BBSB - L3: R5H_RSBB - L4: R5H_SSBB - L4: R5H_DSBB - L4: R5H_TSBB - L4: R5H_BSBB - L3: R5H_SBBS - L3: R5H_SBBB - L3: R5H_BBBS - L3: R5H_BBBB - L2: R6H - L3: R6H_RSSSR - L4: R6H_SSSSR - L5: R6H_SSSSS - L6: R6H_SSSSS_OO - L7: R6H_SSSSS_OO(Cs/Cs)Cs - L8: R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs) - L7: R6H_SSSSS_OOCCC(Cs/Cs) - L8: R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs) - L5: R6H_SSSSD - L5: R6H_SSSST - L5: R6H_SSSSB - L4: R6H_DSSSR - L5: R6H_DSSSS - L5: R6H_DSSSD - L5: R6H_DSSST - L5: R6H_DSSSB - L4: R6H_TSSSR - L5: R6H_TSSSS - L5: R6H_TSSSD - L5: R6H_TSSST - L5: R6H_TSSSB - L4: R6H_BSSSR - L5: R6H_BSSSS - L5: R6H_BSSSD - L5: R6H_BSSST - L5: R6H_BSSSB - L3: R6H_RSSMS - L3: R6H_RSMSR - L3: R6H_SMSSR - L3: R6H_SMSMS - L3: R6H_BBSRS - L3: R6H_BBSSM - L3: R6H_BBSBB - L3: R6H_SBBSR - L3: R6H_RSBBS - L3: R6H_BBBSR - L3: R6H_SBBBS - L3: R6H_RSBBB - L3: R6H_SBBBB - L3: R6H_BBBBS - L3: R6H_BBBBB - L2: R7H - L3: R7H_OOCs4 - L4: R7H_OOCCCC(Cs/Cs) + L2: R2Hall + L3: R2H + L4: R2H_S + L5: R2H_S_cy3 + L5: R2H_S_cy4 + L5: R2H_S_cy5 + L4: R2H_D + L4: R2H_B + L2: R3Hall + L3: R3HJ + L3: R3H + L4: R3H_SR + L5: R3H_SS + L6: R3H_SS_2Cd + L6: R3H_SS_OOCs + L6: R3H_SS_S + L6: R3H_SS_12cy3 + L6: R3H_SS_23cy3 + L6: R3H_SS_13cy4 + L6: R3H_SS_12cy4 + L6: R3H_SS_23cy4 + L6: R3H_SS_13cy5 + L6: R3H_SS_12cy5 + L6: R3H_SS_23cy5 + L5: R3H_SD + L5: R3H_ST + L5: R3H_SB + L4: R3H_MS + L5: R3H_DS + L5: R3H_TS + L5: R3H_BS + L4: R3H_BB + L2: R4Hall + L3: R4HJ_1 + L3: R4HJ_2 + L3: R4H + L4: R4H_RSR + L5: R4H_RSS + L6: R4H_SSS + L7: R4H_SSS_CsSCsCs + L7: R4H_SSS_CsCsSCs + L7: R4H_SSS_OOCsCs + L8: R4H_SSS_OO(Cs/Cs)Cs + L9: R4H_SSS_OO(Cs/Cs/Cs)Cs + L7: R4H_SSS_OOCsCd + L6: R4H_DSS + L6: R4H_TSS + L6: R4H_BSS + L5: R4H_RSD + L6: R4H_SSD + L6: R4H_DSD + L6: R4H_TSD + L6: R4H_BSD + L5: R4H_RST + L6: R4H_SST + L6: R4H_DST + L6: R4H_TST + L6: R4H_BST + L5: R4H_RSB + L6: R4H_SSB + L6: R4H_DSB + L6: R4H_TSB + L6: R4H_BSB + L4: R4H_SMS + L5: R4H_SDS + L5: R4H_STS + L5: R4H_SBS + L4: R4H_SBB + L4: R4H_BBS + L4: R4H_BBB + L2: R5Hall + L3: R5HJ_1 + L3: R5HJ_2 + L3: R5HJ_3 + L3: R5H + L4: R5H_RSSR + L5: R5H_SSSR + L6: R5H_SSSS + L7: R5H_CCCC_O + L7: R5H_SSSS_CsCsCsSCs + L7: R5H_SSSS_OOCCC + L8: R5H_SSSS_OO(Cs/Cs)Cs + L9: R5H_SSSS_OO(Cs/Cs/Cs)Cs + L8: R5H_SSSS_OOCs(Cs/Cs) + L9: R5H_SSSS_OOCs(Cs/Cs/Cs) + L6: R5H_SSSD + L6: R5H_SSST + L6: R5H_SSSB + L5: R5H_DSSR + L6: R5H_DSSS + L6: R5H_DSSD + L6: R5H_DSST + L6: R5H_DSSB + L5: R5H_TSSR + L6: R5H_TSSS + L6: R5H_TSSD + L6: R5H_TSST + L6: R5H_TSSB + L5: R5H_BSSR + L6: R5H_BSSS + L6: R5H_BSSD + L6: R5H_BSST + L6: R5H_BSSB + L4: R5H_RSMS + L5: R5H_SSMS + L5: R5H_DSMS + L5: R5H_TSMS + L5: R5H_BSMS + L4: R5H_SMSR + L5: R5H_SMSS + L5: R5H_SMSD + L5: R5H_SMST + L5: R5H_SMSB + L4: R5H_BBSR + L5: R5H_BBSS + L5: R5H_BBSD + L5: R5H_BBST + L5: R5H_BBSB + L4: R5H_RSBB + L5: R5H_SSBB + L5: R5H_DSBB + L5: R5H_TSBB + L5: R5H_BSBB + L4: R5H_SBBS + L4: R5H_SBBB + L4: R5H_BBBS + L4: R5H_BBBB + L2: R6Hall + L3: R6HJ_1 + L3: R6HJ_2 + L3: R6HJ_3 + L3: R6HJ_4 + L3: R6H + L4: R6H_RSSSR + L5: R6H_SSSSR + L6: R6H_SSSSS + L7: R6H_SSSSS_OO + L8: R6H_SSSSS_OO(Cs/Cs)Cs + L9: R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs) + L8: R6H_SSSSS_OOCCC(Cs/Cs) + L9: R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs) + L7: R6H_SSSSS_bicyclopentane + L6: R6H_SSSSD + L6: R6H_SSSST + L6: R6H_SSSSB + L5: R6H_DSSSR + L6: R6H_DSSSS + L6: R6H_DSSSD + L6: R6H_DSSST + L6: R6H_DSSSB + L5: R6H_TSSSR + L6: R6H_TSSSS + L6: R6H_TSSSD + L6: R6H_TSSST + L6: R6H_TSSSB + L5: R6H_BSSSR + L6: R6H_BSSSS + L6: R6H_BSSSD + L6: R6H_BSSST + L6: R6H_BSSSB + L4: R6H_RSSMS + L4: R6H_RSMSR + L4: R6H_SMSSR + L4: R6H_SMSMS + L4: R6H_BBSRS + L4: R6H_BBSSM + L4: R6H_BBSBB + L4: R6H_SBBSR + L4: R6H_RSBBS + L4: R6H_BBBSR + L4: R6H_SBBBS + L4: R6H_RSBBB + L4: R6H_SBBBB + L4: R6H_BBBBS + L4: R6H_BBBBB + L2: R7Hall + L3: R7HJ_1 + L3: R7HJ_2 + L3: R7HJ_3 + L3: R7HJ_4 + L3: R7HJ_5 + L3: R7H + L4: R7H_OOCs4 + L5: R7H_OOCCCC(Cs/Cs) L1: Y_rad_out L2: O_rad_out L2: S_rad_out @@ -5793,7 +5356,6 @@ L6: C_rad_out_Cs2_cy3 L6: C_rad_out_Cs2_cy4 L6: C_rad_out_Cs2_cy5 - L6: Others-C_rad_out_Cs2 L5: C_rad_out_NDMustO L4: C_rad_out_OneDe L5: C_rad_out_OneDe/Cs @@ -5815,27 +5377,1135 @@ L3: Cd_H_out_singleDe L2: Cs_H_out L3: Cs_H_out_2H + L4: Cs_H_out_2H/NonDeC L3: Cs_H_out_1H L4: Cs_H_out_H/NonDeC L5: Cs_H_out_H/(NonDeC/Cs) L6: Cs_H_out_H/(NonDeC/Cs/Cs) L7: Cs_H_out_H/(NonDeC/Cs/Cs/Cs) + L5: Cs_H_out_H/(NonDeC/O) L4: Cs_H_out_H/NonDeO L5: Cs_H_out_OOH/H L4: Cs_H_out_H/NonDeS L4: Cs_H_out_H/OneDe - L3: Cs_H_out_OOH - L4: Cs_H_out_OOH/Cs + L5: Cs_H_out_H/Ct + L5: Cs_H_out_H/CO + L5: Cs_H_out_H/CS + L5: Cs_H_out_H/Cd L3: Cs_H_out_noH L4: Cs_H_out_NonDe L5: Cs_H_out_Cs2 L6: Cs_H_out_Cs2_cy3 L6: Cs_H_out_Cs2_cy4 L6: Cs_H_out_Cs2_cy5 - L6: Others-Cs_H_out_Cs2 L5: Cs_H_out_NDMustO L4: Cs_H_out_OneDe + L5: Cs_H_out_Ct + L5: Cs_H_out_CO + L5: Cs_H_out_CS + L5: Cs_H_out_Cd L4: Cs_H_out_TwoDe + L5: Cs_H_out_CtCt + L5: Cs_H_out_CdCt + L5: Cs_H_out_CdCd + L3: Cs_H_out_OOH + L4: Cs_H_out_OOH/Cs +""" +) + +forbidden( + label = "[CH2]C1=CC(C)CC=C1_1", + group = """ +1 *5 C 0 {2,S} {3,S} {8,S} +2 *2 C 0 {1,S} {9,S} +3 C 0 {1,S} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {6,S} +6 *4 C 0 {5,S} {7,S} {8,D} +7 *1 C 1 {6,S} +8 *6 C 0 {1,S} {6,D} +9 *3 H 0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "[CH2]C1=CC(C)CC=C1_2", + group = +""" +1 *5 C 0 {2,S} {3,S} {8,S} +2 C 0 {1,S} +3 *2 C 0 {1,S} {4,S} {9,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {6,S} +6 *4 C 0 {5,S} {7,S} {8,D} +7 *1 C 1 {6,S} +8 *6 C 0 {1,S} {6,D} +9 *3 H 0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "[CH2]C1=CC(C)CC=C1_3", + group = +""" +1 C 0 {2,S} {3,S} {8,S} +2 C 0 {1,S} +3 *2 C 0 {1,S} {4,S} {9,S} +4 *5 C 0 {3,S} {5,D} +5 *6 C 0 {4,D} {6,S} +6 *4 C 0 {5,S} {7,S} {8,D} +7 *1 C 1 {6,S} +8 C 0 {1,S} {6,D} +9 *3 H 0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "bridged56_1243", + group = +""" +1 *1 C 1 {2,S} {6,S} +2 *4 C 0 {1,S} {3,S} {7,S} +3 *2 C 0 {2,S} {4,S} {8,S} +4 *5 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} {7,S} +6 C 0 {1,S} {5,S} +7 C 0 {2,S} {5,S} +8 *3 H 0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "bridged56_1254", + group = +""" +1 *1 C 1 {2,S} {6,S} +2 *4 C 0 {1,S} {3,S} {7,S} +3 C 0 {2,S} {4,S} +4 *2 C 0 {3,S} {5,S} {8,S} +5 *5 C 0 {4,S} {6,S} {7,S} +6 C 0 {1,S} {5,S} +7 C 0 {2,S} {5,S} +8 *3 H 0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "bridged56_1257", + group = +""" +1 *1 C 1 {2,S} {6,S} +2 *4 C 0 {1,S} {3,S} {7,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 *5 C 0 {4,S} {6,S} {7,S} +6 C 0 {1,S} {5,S} +7 *2 C 0 {2,S} {5,S} {8,S} +8 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "bridged56_1623", + group = +""" +1 *1 C 1 {2,S} {6,S} +2 *5 C 0 {1,S} {3,S} {7,S} +3 *2 C 0 {2,S} {4,S} {8,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} {7,S} +6 *4 C 0 {1,S} {5,S} +7 C 0 {2,S} {5,S} +8 *3 H 0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "bridged56_1627", + group = +""" +1 *1 C 1 {2,S} {6,S} +2 *5 C 0 {1,S} {3,S} {7,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} {7,S} +6 *4 C 0 {1,S} {5,S} +7 *2 C 0 {2,S} {5,S} {8,S} +8 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "bridged56_1634", + group = +""" +1 *1 C 1 {2,S} {6,S} +2 C 0 {1,S} {3,S} {7,S} +3 *5 C 0 {2,S} {4,S} +4 *2 C 0 {3,S} {5,S} {8,S} +5 C 0 {4,S} {6,S} {7,S} +6 *4 C 0 {1,S} {5,S} +7 C 0 {2,S} {5,S} +8 *3 H 0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "bridged56_7521", + group = +""" +1 *2 C 0 {2,S} {6,S} {8,S} +2 *5 C 0 {1,S} {3,S} {7,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 *4 C 0 {4,S} {6,S} {7,S} +6 C 0 {1,S} {5,S} +7 *1 C 1 {2,S} {5,S} +8 *3 H 0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_212", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {9,S} +7 C 0 {6,S} {8,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_2123", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_2132", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {9,S} +7 *5 C 0 {6,S} {8,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_2134", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {2,S} {7,S} {9,S} +9 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_2143", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 *5 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_2154", + group = +""" +1 C 0 {2,S} {5,S} +2 *5 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {2,S} {7,S} {9,S} +9 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_2312", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *5 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_2332", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {9,S} +7 *5 C 0 {6,S} {8,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_2334", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {2,S} {7,S} {9,S} +9 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_2343", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 *5 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_2354", + group = +""" +1 C 0 {2,S} {5,S} +2 *5 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {2,S} {7,S} {9,S} +9 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_3223", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_3245", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 *5 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_3423", + group = +""" +1 *4 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused55_3443", + group = +""" +1 *4 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 *5 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56D_1", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *6 C 0 {2,S} {4,S} {6,D} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *5 C 0 {3,D} {7,S} +7 *2 C 0 {6,S} {8,S} {10,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56D_2", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *6 C 0 {2,S} {4,S} {6,D} +4 *5 C 0 {3,S} {5,S} +5 *2 C 0 {1,S} {4,S} {10,S} +6 *4 C 0 {3,D} {7,S} +7 *1 C 1 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_212", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {10,S} +7 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2123", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {10,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2132", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {10,S} +7 *5 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2134", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {10,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2143", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {10,S} +8 *5 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2145", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 *5 C 0 {7,S} {9,S} +9 *2 C 0 {2,S} {8,S} {10,S} +10 *3 H 0 {9,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2154", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {10,S} +9 *5 C 0 {2,S} {8,S} +10 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2165", + group = +""" +1 C 0 {2,S} {5,S} +2 *5 C 0 {1,S} {3,S} {9,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 *2 C 0 {2,S} {8,S} {10,S} +10 *3 H 0 {9,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2312", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *5 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {10,S} +7 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2323", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {10,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2343", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {10,S} +8 *5 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2354", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {10,S} +9 *5 C 0 {2,S} {8,S} +10 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_2365", + group = +""" +1 C 0 {2,S} {5,S} +2 *5 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 *2 C 0 {2,S} {8,S} {10,S} +10 *3 H 0 {9,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_3212", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *5 C 0 {2,S} {4,S} {6,S} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {10,S} +7 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_3223", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {10,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_3243", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {10,S} +8 *5 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_3412", + group = +""" +1 *4 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *5 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {10,S} +7 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "fused56_3432", + group = +""" +1 *4 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {10,S} +7 *5 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "linked55_2112", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} {10,S} +7 *2 C 0 {6,S} {8,S} {11,S} +8 C 0 {7,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "linked55_2123", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} {10,S} +7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {11,S} +9 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "linked55_2133", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} {10,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {11,S} +9 *5 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "linked55_2333", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} {10,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {11,S} +9 *5 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "linked55_3223", + group = +""" +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {6,S} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 C 0 {3,S} {7,S} {10,S} +7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {11,S} +9 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "linked55_3323", + group = +""" +1 *4 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 C 0 {3,S} {7,S} {10,S} +7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {11,S} +9 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", ) diff --git a/input/kinetics/families/intra_H_migration/rules.py b/input/kinetics/families/intra_H_migration/rules.py index a909c46500..5cfd662e23 100644 --- a/input/kinetics/families/intra_H_migration/rules.py +++ b/input/kinetics/families/intra_H_migration/rules.py @@ -6,12 +6,10 @@ longDesc = u""" """ -recommended = True - entry( index = 614, label = "RnH;Y_rad_out;XH_out", - group1 = "OR{R2H, R3H, R4H, R5H, R6H, R7H}", + group1 = "OR{R2Hall, R3Hall, R4Hall, R5Hall, R6Hall, R7Hall}", group2 = """ 1 *1 R!H 1 @@ -29,17 +27,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""default""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72,20 +65,15 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + Checked by Paul Green. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -118,20 +106,15 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + Checked by Paul Green. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -165,20 +148,15 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + Checked By Paul Green """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -212,20 +190,15 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + Checked By Paul Green. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -260,20 +233,15 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + Checked By Paul Green. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -308,20 +276,15 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + Checked By Paul Green. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -343,11 +306,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 R!H 0 {1,S} 4 R!H 0 {1,S} -5 R!H 0 {1,S} """, kinetics = ArrheniusEP( A = (18600000000.0, 's^-1'), @@ -357,20 +319,15 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. - +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. + NEEDS TO BE CHECKED """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -380,7 +337,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -406,20 +363,15 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + Checked By Paul Green """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -429,7 +381,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -455,20 +407,15 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + Checked by Paul Green """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -501,18 +448,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -545,18 +487,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -576,11 +513,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 R!H 0 {1,S} 4 R!H 0 {1,S} -5 R!H 0 {1,S} """, kinetics = ArrheniusEP( A = (100000000000.0, 's^-1'), @@ -590,18 +526,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -611,7 +542,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -635,18 +566,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -656,7 +582,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -680,18 +606,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -701,7 +622,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -712,11 +633,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 R!H 0 {1,S} 4 R!H 0 {1,S} -5 R!H 0 {1,S} """, kinetics = ArrheniusEP( A = (12500000000.0, 's^-1'), @@ -726,18 +646,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -747,8 +662,8 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} @@ -772,18 +687,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -793,8 +703,8 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} @@ -818,18 +728,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -839,8 +744,8 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} 5 *5 R!H 0 {4,S} {6,S} 6 *2 R!H 0 {5,S} {7,S} 7 *3 H 0 {6,S} @@ -851,11 +756,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 R!H 0 {1,S} 4 R!H 0 {1,S} -5 R!H 0 {1,S} """, kinetics = ArrheniusEP( A = (1560000000.0, 's^-1'), @@ -865,18 +769,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -886,9 +785,9 @@ """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} -3 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} 7 *2 R!H 0 {6,{S,D,T,B}} {8,S} 8 *3 H 0 {7,S} @@ -912,18 +811,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -933,9 +827,9 @@ """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} -3 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} 7 *2 R!H 0 {6,{S,D,T,B}} {8,S} 8 *3 H 0 {7,S} @@ -959,18 +853,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -980,9 +869,9 @@ """ 1 *1 R!H 1 {2,{S,D,T,B}} 2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} -3 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +3 *6 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} 7 *2 R!H 0 {6,{S,D,T,B}} {8,S} 8 *3 H 0 {7,S} @@ -993,11 +882,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 R!H 0 {1,S} 4 R!H 0 {1,S} -5 R!H 0 {1,S} """, kinetics = ArrheniusEP( A = (195000000.0, 's^-1'), @@ -1007,24 +895,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 5, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimstion in his reaction type 12 RO2 isomerization. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 636, - label = "Others-R2H_S;C_rad_out_2H;Cs_H_out_2H", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_2H;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -1046,23 +934,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 637, - label = "Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -1084,23 +972,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 638, - label = "Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -1122,24 +1010,29 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 639, - label = "Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + label = "R2H_S;C_rad_out_Cs2;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -1155,30 +1048,36 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 640, - label = "Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_2H;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 H 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (40400000000.0, 's^-1'), n = 0.64, @@ -1187,25 +1086,36 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 641, - label = "Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + label = "R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (12800000000.0, 's^-1'), n = 0.97, @@ -1214,23 +1124,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 642, - label = "Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -1252,30 +1162,36 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 643, - label = "Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (72500000000.0, 's^-1'), n = 0.6, @@ -1284,24 +1200,29 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 644, - label = "Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + label = "R2H_S;C_rad_out_Cs2;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -1317,23 +1238,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 645, - label = "Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;Cd_rad_out_double;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 Cd 1 {2,D} @@ -1354,23 +1275,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 646, - label = "Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_2H;Cd_H_out_doubleC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -1391,35 +1312,29 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 647, - label = "Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 Cd 1 {2,D} 2 Cd 0 {1,D} """, - group3 = -""" -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", kinetics = ArrheniusEP( A = (7240000000.0, 's^-1'), n = 0.82, @@ -1428,23 +1343,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 648, - label = "Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -1465,36 +1380,29 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 649, - label = "Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;Cd_rad_out_double;Cs_H_out_OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 Cd 1 {2,D} 2 Cd 0 {1,D} """, - group3 = -""" -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {1,S} -""", + group3 = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", kinetics = ArrheniusEP( A = (16700000000.0, 's^-1'), n = 0.79, @@ -1503,23 +1411,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 650, - label = "Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -1540,23 +1448,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 651, - label = "Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -1578,36 +1486,30 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 652, - label = "Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 H 0 {1,S} """, - group3 = -""" -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", kinetics = ArrheniusEP( A = (141000000.0, 's^-1'), n = 1.28, @@ -1616,23 +1518,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 653, - label = "Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -1654,36 +1556,30 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 654, - label = "Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = -""" -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", kinetics = ArrheniusEP( A = (8410000000.0, 's^-1'), n = 0.35, @@ -1692,30 +1588,36 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 655, - label = "Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/OneDe;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 {Cd,Ct,Cb,CO} 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (1010000000000.0, 's^-1'), n = 0.33, @@ -1724,31 +1626,30 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 656, - label = "Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = + label = "R2H_S;C_rad_out_Cs2;Cs_H_out_H/OneDe", + group1 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} """, + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", kinetics = ArrheniusEP( A = (147000000.0, 's^-1'), n = 1.27, @@ -1757,23 +1658,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 657, - label = "Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -1795,37 +1696,30 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 658, - label = "Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_2H;Cs_H_out_OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 H 0 {1,S} """, - group3 = -""" -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {1,S} -""", + group3 = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", kinetics = ArrheniusEP( A = (4890000000.0, 's^-1'), n = 0.81, @@ -1834,23 +1728,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 659, - label = "Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_H/NonDeC", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -1872,37 +1766,30 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 660, - label = "Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = -""" -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {1,S} -""", + group3 = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", kinetics = ArrheniusEP( A = (88300000000.0, 's^-1'), n = 0.3, @@ -1911,30 +1798,36 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 661, - label = "Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 {Cd,Ct,Cb,CO} 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (36200000000000.0, 's^-1'), n = -0.14, @@ -1943,33 +1836,31 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 662, - label = "Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = + label = "R2H_S;C_rad_out_Cs2;Cs_H_out_OneDe", + group1 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {1,S} +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} """, - kinetics = ArrheniusEP( + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", + kinetics = ArrheniusEP( A = (8200000000.0, 's^-1'), n = 0.65, alpha = 0, @@ -1977,17 +1868,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2018,17 +1904,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2059,17 +1940,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2100,17 +1976,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2141,23 +2012,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 667, - label = "Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2179,23 +2050,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 668, - label = "Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2204,11 +2075,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {1,S} {3,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {1,S} {3,S} """, kinetics = ArrheniusEP( A = (11400000000.0, 's^-1'), @@ -2218,23 +2088,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 669, - label = "Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_H/NonDeC", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2256,23 +2126,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 670, - label = "Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2281,11 +2151,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {1,S} {3,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {1,S} {3,S} """, kinetics = ArrheniusEP( A = (2740000000.0, 's^-1'), @@ -2295,30 +2164,36 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 671, - label = "Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 Cs 0 {1,S} {3,S} 3 Cs 0 {1,S} {2,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (590000000000.0, 's^-1'), n = 0.36, @@ -2327,31 +2202,35 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 672, - label = "Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + label = "R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy3", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {1,S} {3,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {1,S} {3,S} """, kinetics = ArrheniusEP( A = (144000000.0, 's^-1'), @@ -2361,23 +2240,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 673, - label = "Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2386,12 +2265,11 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {6,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {3,S} {4,S} -6 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {3,S} {4,S} """, kinetics = ArrheniusEP( A = (9750000000.0, 's^-1'), @@ -2401,23 +2279,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 674, - label = "Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2440,23 +2318,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 675, - label = "Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2465,12 +2343,11 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {6,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {3,S} {4,S} -6 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {3,S} {4,S} """, kinetics = ArrheniusEP( A = (5640000000.0, 's^-1'), @@ -2480,23 +2357,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 676, - label = "Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_H/NonDeC", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2519,32 +2396,36 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 677, - label = "Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + label = "R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy4", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {6,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {3,S} {4,S} -6 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {3,S} {4,S} """, kinetics = ArrheniusEP( A = (931000000.0, 's^-1'), @@ -2554,23 +2435,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 678, - label = "Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2578,7 +2459,13 @@ 3 Cs 0 {1,S} {4,S} 4 {Cs,Cd} 0 {2,S} {3,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (48600000000.0, 's^-1'), n = 0.58, @@ -2587,23 +2474,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 679, - label = "Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2627,23 +2514,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 680, - label = "Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2652,13 +2539,12 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {7,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {6,S} -5 Cs 0 {3,S} {6,S} -6 Cs 0 {4,S} {5,S} -7 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} """, kinetics = ArrheniusEP( A = (3350000000.0, 's^-1'), @@ -2668,23 +2554,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 681, - label = "Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2693,13 +2579,12 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {7,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {6,S} -5 Cs 0 {3,S} {6,S} -6 Cs 0 {4,S} {5,S} -7 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} """, kinetics = ArrheniusEP( A = (3290000000.0, 's^-1'), @@ -2709,23 +2594,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 682, - label = "Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_H/NonDeC", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2749,33 +2634,37 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 683, - label = "Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + label = "R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy5", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {7,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {6,S} -5 Cs 0 {3,S} {6,S} -6 Cs 0 {4,S} {5,S} -7 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} """, kinetics = ArrheniusEP( A = (74800000.0, 's^-1'), @@ -2785,23 +2674,23 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 684, - label = "Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -2810,7 +2699,13 @@ 4 {Cs,Cd,Cb,Ct} 0 {2,S} {5,{S,D,T,B}} 5 {Cs,Cd,Cb,Ct} 0 {3,S} {4,{S,D,T,B}} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (124000000000.0, 's^-1'), n = 1.47, @@ -2819,17 +2714,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2863,22 +2753,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 686, - label = "R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {4,{S,D,B}} @@ -2892,7 +2777,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (1720000000000.0, 's^-1'), n = 0.37, @@ -2901,22 +2792,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 687, - label = "R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", + label = "R2H_S_cy3;C_rad_out_Cs2;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {4,{S,D,B}} @@ -2924,8 +2810,19 @@ 3 *3 H 0 {2,S} 4 R!H 0 {1,{S,D,B}} {2,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (569000000000.0, 's^-1'), n = 0.51, @@ -2934,22 +2831,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 688, - label = "R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R2H_S_cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {5,{S,D,B}} @@ -2964,7 +2856,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (1560000000000.0, 's^-1'), n = 0.24, @@ -2973,22 +2871,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 689, - label = "R2H_S_cy4;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", + label = "R2H_S_cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", group1 = """ 1 *1 R!H 1 {2,S} {5,{S,D,B}} @@ -2997,7 +2890,12 @@ 4 R!H 0 {2,{S,D,B}} {5,{S,D,B}} 5 R!H 0 {1,{S,D,B}} {4,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -3013,17 +2911,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3059,22 +2952,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 692, - label = "R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {6,{S,D,B}} @@ -3090,7 +2978,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (3720000000000.0, 's^-1'), n = 0.26, @@ -3099,22 +2993,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 693, - label = "R2H_S_cy5;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", + label = "R2H_S_cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", group1 = """ 1 *1 R!H 1 {2,S} {6,{S,D,B}} @@ -3124,7 +3013,12 @@ 5 R!H 0 {4,{S,D,B}} {6,{S,D,B}} 6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -3140,23 +3034,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 694, - label = "Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_2H;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -3178,23 +3073,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 695, - label = "Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/NonDeC", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_2H;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -3216,23 +3112,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 696, - label = "Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -3254,23 +3151,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 697, - label = "Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -3292,56 +3190,69 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 698, - label = "Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_2H;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 H 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", - kinetics = ArrheniusEP( - A = (22500000000.0, 's^-1'), + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (22500000000.0, 's^-1'), n = 0.66, alpha = 0, E0 = (32.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 699, - label = "Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -3357,30 +3268,37 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 700, - label = "Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (7270000000.0, 's^-1'), n = 0.66, @@ -3389,24 +3307,30 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 701, - label = "Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -3422,25 +3346,37 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 702, - label = "Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (678000000.0, 's^-1'), n = 1, @@ -3449,17 +3385,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3492,17 +3423,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3528,24 +3454,19 @@ 3 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (211000000000.0, 's^-1'), - n = 0.58, + A = (4760, 's^-1'), + n = 2.82, alpha = 0, - E0 = (38.3, 'kcal/mol'), + E0 = (57.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + shortDesc = u"""calculated BMK/cbsb7 Aaron Vandeputte""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3578,17 +3499,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3621,22 +3537,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 707, - label = "R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2", + label = "R3H_DS;Cd_rad_out_singleH;Cs_H_out_Cs2", group1 = """ 1 *1 Cd 1 {2,D} @@ -3649,7 +3560,13 @@ 1 *1 Cd 1 {2,S} 2 H 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (60400000000.0, 's^-1'), n = 0.59, @@ -3658,22 +3575,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 708, - label = "R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH", + label = "R3H_SD;C_rad_out_Cs2;Cd_H_out_singleH", group1 = """ 1 *1 R!H 1 {2,S} @@ -3681,7 +3593,12 @@ 3 *2 Cd 0 {2,D} {4,S} 4 *3 H 0 {3,S} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cd 0 {2,S} {3,S} @@ -3696,17 +3613,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3739,17 +3651,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3782,17 +3689,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3825,17 +3727,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3868,22 +3765,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 713, - label = "R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2", + label = "R3H_DS;Cd_rad_out_singleNd;Cs_H_out_Cs2", group1 = """ 1 *1 Cd 1 {2,D} @@ -3896,7 +3788,13 @@ 1 *1 Cd 1 {2,S} 2 {Cs,O,S} 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (8050000000.0, 's^-1'), n = 0.86, @@ -3905,22 +3803,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 714, - label = "R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd", + label = "R3H_SD;C_rad_out_Cs2;Cd_H_out_singleNd", group1 = """ 1 *1 R!H 1 {2,S} @@ -3928,7 +3821,12 @@ 3 *2 Cd 0 {2,D} {4,S} 4 *3 H 0 {3,S} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cd 0 {2,S} {3,S} @@ -3943,23 +3841,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 715, - label = "Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;Cd_rad_out_double;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 Cd 1 {2,D} @@ -3980,23 +3879,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 716, - label = "Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_2H;Cd_H_out_doubleC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -4017,23 +3917,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 717, - label = "Others-R3H_SS;Cd_rad_out_double;Cs_H_out_H/NonDeC", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;Cd_rad_out_double;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 Cd 1 {2,D} @@ -4054,23 +3955,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 718, - label = "Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -4091,29 +3993,36 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 719, - label = "Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;Cd_rad_out_double;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 Cd 1 {2,D} 2 Cd 0 {1,D} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (11000000000.0, 's^-1'), n = 0.78, @@ -4122,24 +4031,30 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 720, - label = "Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + label = "R3H_SS;C_rad_out_Cs2;Cd_H_out_doubleC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cd 0 {2,S} {3,D} @@ -4154,17 +4069,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4198,17 +4108,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4242,17 +4147,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4286,22 +4186,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 724, - label = "R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2", + label = "R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -4315,7 +4210,13 @@ 2 H 0 {1,S} 3 H 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (143000000000.0, 's^-1'), n = 0.65, @@ -4324,22 +4225,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 725, - label = "R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H", + label = "R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_2H", group1 = """ 1 *1 R!H 1 {2,S} @@ -4347,7 +4243,12 @@ 3 *2 R!H 0 {2,S} {4,S} 4 *3 H 0 {3,S} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -4363,17 +4264,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4407,22 +4303,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 727, - label = "R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -4436,7 +4327,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (34600000000.0, 's^-1'), n = 0.76, @@ -4445,22 +4342,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 728, - label = "R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", + label = "R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_H/NonDeC", group1 = """ 1 *1 R!H 1 {2,S} @@ -4468,7 +4360,12 @@ 3 *2 R!H 0 {2,S} {4,S} 4 *3 H 0 {3,S} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -4484,22 +4381,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 729, - label = "R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", + label = "R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -4507,8 +4399,19 @@ 3 *2 R!H 0 {2,S} {4,S} 4 *3 H 0 {3,S} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (1760000000.0, 's^-1'), n = 1.18, @@ -4517,23 +4420,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 730, - label = "Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -4555,36 +4459,31 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 731, - label = "Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 H 0 {1,S} """, - group3 = -""" -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", kinetics = ArrheniusEP( A = (166000000.0, 's^-1'), n = 1.1, @@ -4593,23 +4492,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 732, - label = "Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -4631,36 +4531,31 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 733, - label = "Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = -""" -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", kinetics = ArrheniusEP( A = (3410000000.0, 's^-1'), n = 0.73, @@ -4669,30 +4564,37 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 734, - label = "Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_H/OneDe;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 H 0 {1,S} 3 {Cd,Ct,Cb,CO} 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (90600000000.0, 's^-1'), n = 0.44, @@ -4701,31 +4603,31 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 735, - label = "Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = + label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_H/OneDe", + group1 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} """, + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", kinetics = ArrheniusEP( A = (6400000.0, 's^-1'), n = 1.56, @@ -4734,17 +4636,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4779,17 +4676,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4824,17 +4716,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4869,17 +4756,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4914,22 +4796,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 740, - label = "R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {5,{S,D,B}} @@ -4944,7 +4821,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (22600000000000.0, 's^-1'), n = 0.26, @@ -4953,22 +4836,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 741, - label = "R3H_SS_23cy3;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", + label = "R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC", group1 = """ 1 *1 R!H 1 {2,S} @@ -4977,7 +4855,12 @@ 4 *3 H 0 {3,S} 5 R!H 0 {2,{S,D,B}} {3,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -4993,23 +4876,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 742, - label = "Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -5031,23 +4915,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 743, - label = "Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -5056,11 +4941,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {1,S} {3,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {1,S} {3,S} """, kinetics = ArrheniusEP( A = (9720000000.0, 's^-1'), @@ -5070,23 +4954,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 744, - label = "Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_H/NonDeC", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -5108,23 +4993,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 745, - label = "Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -5133,11 +5019,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {1,S} {3,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {1,S} {3,S} """, kinetics = ArrheniusEP( A = (173000000.0, 's^-1'), @@ -5147,30 +5032,37 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 746, - label = "Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} 2 Cs 0 {1,S} {3,S} 3 Cs 0 {1,S} {2,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (90800000000.0, 's^-1'), n = 0.36, @@ -5179,31 +5071,36 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 747, - label = "Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy3", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {1,S} {3,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {1,S} {3,S} """, kinetics = ArrheniusEP( A = (3860000.0, 's^-1'), @@ -5213,17 +5110,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5259,17 +5151,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5305,17 +5192,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5351,17 +5233,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5397,22 +5274,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 752, - label = "R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {6,{S,D,B}} @@ -5428,7 +5300,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (1630000000000.0, 's^-1'), n = -0.04, @@ -5437,22 +5315,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 753, - label = "R3H_SS_23cy4;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", + label = "R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", group1 = """ 1 *1 R!H 1 {2,S} @@ -5462,7 +5335,12 @@ 5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} 6 R!H 0 {2,{S,D,B}} {5,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -5478,23 +5356,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 754, - label = "Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -5517,23 +5396,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 755, - label = "Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -5542,12 +5422,11 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {6,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {3,S} {4,S} -6 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {3,S} {4,S} """, kinetics = ArrheniusEP( A = (5090000000.0, 's^-1'), @@ -5557,23 +5436,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 756, - label = "Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_H/NonDeC", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -5596,23 +5476,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 757, - label = "Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -5621,12 +5502,11 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {6,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {3,S} {4,S} -6 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {3,S} {4,S} """, kinetics = ArrheniusEP( A = (569000000.0, 's^-1'), @@ -5636,23 +5516,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 758, - label = "Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -5660,7 +5541,13 @@ 3 Cs 0 {1,S} {4,S} 4 {Cs,Cd} 0 {2,S} {3,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (8200000000.0, 's^-1'), n = 0.54, @@ -5669,32 +5556,37 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 759, - label = "Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy4", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {6,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {3,S} {4,S} -6 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {3,S} {4,S} """, kinetics = ArrheniusEP( A = (34900000.0, 's^-1'), @@ -5704,17 +5596,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5751,17 +5638,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5798,17 +5680,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5845,17 +5722,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5892,22 +5764,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 764, - label = "R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {7,{S,D,B}} @@ -5924,7 +5791,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (942000000000.0, 's^-1'), n = 0.12, @@ -5933,22 +5806,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 765, - label = "R3H_SS_23cy5;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", + label = "R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", group1 = """ 1 *1 R!H 1 {2,S} @@ -5959,7 +5827,12 @@ 6 R!H 0 {5,{S,D,B}} {7,{S,D,B}} 7 R!H 0 {2,{S,D,B}} {6,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -5975,23 +5848,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 766, - label = "Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -6015,23 +5889,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 767, - label = "Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -6040,13 +5915,12 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {7,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {6,S} -5 Cs 0 {3,S} {6,S} -6 Cs 0 {4,S} {5,S} -7 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} """, kinetics = ArrheniusEP( A = (6900000000.0, 's^-1'), @@ -6056,23 +5930,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 768, - label = "Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_H/NonDeC", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -6096,23 +5971,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 769, - label = "Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -6121,13 +5997,12 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {7,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {6,S} -5 Cs 0 {3,S} {6,S} -6 Cs 0 {4,S} {5,S} -7 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} """, kinetics = ArrheniusEP( A = (750000000.0, 's^-1'), @@ -6137,23 +6012,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 770, - label = "Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", + label = "R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -6162,7 +6038,13 @@ 4 {Cs,Cd,Cb,Ct} 0 {2,S} {5,{S,D,T,B}} 5 {Cs,Cd,Cb,Ct} 0 {3,S} {4,{S,D,T,B}} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (19700000000.0, 's^-1'), n = 0.46, @@ -6171,33 +6053,38 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 771, - label = "Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5", - group1 = "AND{R3H_SS, NOT OR{R3H_SS_12cy3, R3H_SS_23cy3, R3H_SS_12cy4, R3H_SS_23cy4, R3H_SS_13cy4, R3H_SS_12cy5, R3H_SS_23cy5, R3H_SS_13cy5, R3H_SS_2Cd, R3H_SS_OC}}", - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy5", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {7,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {6,S} -5 Cs 0 {3,S} {6,S} -6 Cs 0 {4,S} {5,S} -7 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} """, kinetics = ArrheniusEP( A = (221000000.0, 's^-1'), @@ -6207,22 +6094,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 772, - label = "R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H", + label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_2H", group1 = """ 1 *1 R!H 1 {2,S} {5,{S,D,B}} @@ -6231,7 +6113,12 @@ 4 *3 H 0 {3,S} 5 R!H 0 {1,{S,D,B}} {2,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -6247,22 +6134,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 773, - label = "R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2", + label = "R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -6277,7 +6159,13 @@ 2 H 0 {1,S} 3 H 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (50200000000.0, 's^-1'), n = 0.56, @@ -6286,22 +6174,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 774, - label = "R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", + label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC", group1 = """ 1 *1 R!H 1 {2,S} {5,{S,D,B}} @@ -6310,7 +6193,12 @@ 4 *3 H 0 {3,S} 5 R!H 0 {1,{S,D,B}} {2,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -6326,22 +6214,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 775, - label = "R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R3H_SS_23cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -6356,7 +6239,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (4340000000.0, 's^-1'), n = 0.81, @@ -6365,22 +6254,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 776, - label = "R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", + label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {5,{S,D,B}} @@ -6389,8 +6273,19 @@ 4 *3 H 0 {3,S} 5 R!H 0 {1,{S,D,B}} {2,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (2720000000000.0, 's^-1'), n = -0.04, @@ -6399,22 +6294,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 777, - label = "R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", + label = "R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -6423,8 +6313,19 @@ 4 *3 H 0 {3,S} 5 R!H 0 {2,{S,D,B}} {3,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (161000000.0, 's^-1'), n = 1.26, @@ -6433,17 +6334,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6478,22 +6374,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 779, - label = "R3H_SS_13cy4;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", + label = "R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", group1 = """ 1 *1 R!H 1 {2,S} {5,{S,D,B}} @@ -6502,7 +6393,12 @@ 4 *3 H 0 {3,S} 5 R!H 0 {1,{S,D,B}} {3,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -6518,22 +6414,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 780, - label = "R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R3H_SS_13cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {5,{S,D,B}} @@ -6548,7 +6439,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (2660000000000.0, 's^-1'), n = 0, @@ -6557,22 +6454,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 781, - label = "R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", + label = "R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {5,{S,D,B}} @@ -6581,8 +6473,19 @@ 4 *3 H 0 {3,S} 5 R!H 0 {1,{S,D,B}} {3,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (355000000000.0, 's^-1'), n = 0.37, @@ -6591,17 +6494,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6637,22 +6535,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 783, - label = "R3H_SS_13cy5;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", + label = "R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", group1 = """ 1 *1 R!H 1 {2,S} {6,{S,D,B}} @@ -6662,7 +6555,12 @@ 5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} 6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -6678,22 +6576,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 784, - label = "R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R3H_SS_13cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {6,{S,D,B}} @@ -6709,7 +6602,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (1100000000000.0, 's^-1'), n = 0.23, @@ -6718,22 +6617,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 785, - label = "R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", + label = "R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {6,{S,D,B}} @@ -6743,8 +6637,19 @@ 5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} 6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (60700000000.0, 's^-1'), n = 0.62, @@ -6753,22 +6658,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 786, - label = "R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H", + label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_2H", group1 = """ 1 *1 R!H 1 {2,S} {7,{S,D,B}} @@ -6779,7 +6679,12 @@ 6 R!H 0 {5,{S,D,B}} {7,{S,D,B}} 7 R!H 0 {1,{S,D,B}} {6,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -6795,22 +6700,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 787, - label = "R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2", + label = "R3H_SS_23cy5;C_rad_out_2H;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -6827,7 +6727,13 @@ 2 H 0 {1,S} 3 H 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (4510000000.0, 's^-1'), n = 0.86, @@ -6836,22 +6742,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 788, - label = "R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", + label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", group1 = """ 1 *1 R!H 1 {2,S} {7,{S,D,B}} @@ -6862,7 +6763,12 @@ 6 R!H 0 {5,{S,D,B}} {7,{S,D,B}} 7 R!H 0 {1,{S,D,B}} {6,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -6878,22 +6784,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 789, - label = "R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R3H_SS_23cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -6910,7 +6811,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (1950000000.0, 's^-1'), n = 0.88, @@ -6919,22 +6826,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 790, - label = "R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", + label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {7,{S,D,B}} @@ -6945,8 +6847,19 @@ 6 R!H 0 {5,{S,D,B}} {7,{S,D,B}} 7 R!H 0 {1,{S,D,B}} {6,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (14400000000.0, 's^-1'), n = 0.74, @@ -6955,22 +6868,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 791, - label = "R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", + label = "R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -6981,8 +6889,19 @@ 6 R!H 0 {5,{S,D,B}} {7,{S,D,B}} 7 R!H 0 {2,{S,D,B}} {6,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (28500000.0, 's^-1'), n = 1.46, @@ -6991,22 +6910,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 792, - label = "R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H", + label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_2H", group1 = """ 1 *1 R!H 1 {2,S} {6,{S,D,B}} @@ -7016,7 +6930,12 @@ 5 R!H 0 {2,{S,D,B}} {6,{S,D,B}} 6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -7032,22 +6951,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 793, - label = "R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2", + label = "R3H_SS_23cy4;C_rad_out_2H;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -7063,7 +6977,13 @@ 2 H 0 {1,S} 3 H 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (19300000000.0, 's^-1'), n = 0.75, @@ -7072,22 +6992,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 794, - label = "R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_H/NonDeC", + label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", group1 = """ 1 *1 R!H 1 {2,S} {6,{S,D,B}} @@ -7097,7 +7012,12 @@ 5 R!H 0 {2,{S,D,B}} {6,{S,D,B}} 6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", group3 = """ 1 *2 Cs 0 {2,S} {3,S} {4,S} @@ -7113,22 +7033,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 795, - label = "R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2", + label = "R3H_SS_23cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -7144,7 +7059,13 @@ 2 H 0 {1,S} 3 Cs 0 {1,S} """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (1960000000.0, 's^-1'), n = 0.96, @@ -7153,22 +7074,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 796, - label = "R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", + label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} {6,{S,D,B}} @@ -7178,8 +7094,19 @@ 5 R!H 0 {2,{S,D,B}} {6,{S,D,B}} 6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (23700000000.0, 's^-1'), n = 0.62, @@ -7188,22 +7115,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 797, - label = "R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2", + label = "R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_Cs2", group1 = """ 1 *1 R!H 1 {2,S} @@ -7213,8 +7135,19 @@ 5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} 6 R!H 0 {2,{S,D,B}} {5,{S,D,B}} """, - group2 = "AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5}}", - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (49600000.0, 's^-1'), n = 1.46, @@ -7223,22 +7156,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 798, - label = "R3H_SS_OC;O_rad_out;Cs_H_out_2H", + label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_2H", group1 = """ 1 *1 Os 1 {2,S} @@ -7265,22 +7193,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" Sumathy CBS-Q calculations """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 799, - label = "R3H_SS_OC;O_rad_out;Cs_H_out_H/NonDeC", + label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/NonDeC", group1 = """ 1 *1 Os 1 {2,S} @@ -7307,22 +7230,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" Sumathy CBS-Q calculations """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 800, - label = "R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs)", + label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/(NonDeC/Cs)", group1 = """ 1 *1 Os 1 {2,S} @@ -7350,22 +7268,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" Sumathy CBS-Q calculations """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 801, - label = "R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs)", + label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs)", group1 = """ 1 *1 Os 1 {2,S} @@ -7394,22 +7307,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" Sumathy CBS-Q calculations """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 802, - label = "R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", + label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", group1 = """ 1 *1 Os 1 {2,S} @@ -7439,22 +7347,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" Sumathy CBS-Q calculations """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 803, - label = "R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2", + label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_Cs2", group1 = """ 1 *1 Os 1 {2,S} @@ -7466,7 +7369,13 @@ """ 1 *1 O 1 """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (4970000000.0, 's^-1'), n = 1.01, @@ -7475,17 +7384,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" Sumathy CBS-Q calculations """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7514,21 +7418,16 @@ A = (199000000000.0, 's^-1'), n = 0.15, alpha = 0, - E0 = (34.2107, 'kcal/mol'), + E0 = (34.21, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" Sumathy CBS-Q calculations """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7562,17 +7461,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" Sumathy CBS-Q calculations """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7607,17 +7501,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" Sumathy CBS-Q calculations """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7650,17 +7539,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7694,17 +7578,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7739,22 +7618,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 810, - label = "R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2", + label = "R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_Cs2", group1 = """ 1 *1 Os 1 {2,S} @@ -7767,7 +7641,13 @@ """ 1 *1 O 1 """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (2640000000.0, 's^-1'), n = 0.78, @@ -7776,22 +7656,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 811, - label = "R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Others-Cs_H_out_Cs2", + label = "R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_Cs2", group1 = """ 1 *1 Os 1 {2,S} @@ -7805,7 +7680,13 @@ """ 1 *1 O 1 """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (9250000000.0, 's^-1'), n = 0.57, @@ -7814,22 +7695,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 812, - label = "R4H_SSS_OO(Cs/Cs/Cs)Cs;O_rad_out;Others-Cs_H_out_Cs2", + label = "R4H_SSS_OO(Cs/Cs/Cs)Cs;O_rad_out;Cs_H_out_Cs2", group1 = """ 1 *1 Os 1 {2,S} @@ -7844,7 +7720,13 @@ """ 1 *1 O 1 """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (48700000000.0, 's^-1'), n = 0.35, @@ -7853,17 +7735,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7873,7 +7750,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -7897,17 +7774,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7917,7 +7789,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {7,S} +3 *6 Cs 0 {2,S} {4,S} {7,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -7942,17 +7814,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7962,7 +7829,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {7,S} {8,S} +3 *6 Cs 0 {2,S} {4,S} {7,S} {8,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -7988,17 +7855,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8008,7 +7870,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} {7,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -8033,17 +7895,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8053,7 +7910,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} {7,S} {8,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -8079,17 +7936,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8099,7 +7951,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -8123,17 +7975,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8143,7 +7990,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {7,S} +3 *6 Cs 0 {2,S} {4,S} {7,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -8168,27 +8015,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 820, - label = "R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2", + label = "R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_Cs2", group1 = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -8197,7 +8039,13 @@ """ 1 *1 O 1 """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (317400000.0, 's^-1'), n = 1.15, @@ -8206,17 +8054,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8226,8 +8069,8 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} 7 *3 H 0 {6,S} @@ -8251,17 +8094,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8271,8 +8109,8 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} 7 *3 H 0 {6,S} @@ -8296,29 +8134,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation in reaction type 19, QOOH = cyclic ether + OH """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 823, - label = "R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2", + label = "R6H_SSSSS_OO;O_rad_out;Cs_H_out_Cs2", group1 = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} 7 *3 H 0 {6,S} @@ -8327,7 +8160,13 @@ """ 1 *1 O 1 """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (1480000.0, 's^-1'), n = 1.22, @@ -8336,18 +8175,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation in reaction type 19, QOOH = cyclic ether + OH """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8357,9 +8191,9 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} 7 *2 R!H 0 {6,{S,D,T,B}} {8,S} 8 *3 H 0 {7,S} @@ -8383,18 +8217,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation in reaction type 19, QOOH = cyclic ether + OH """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8404,9 +8233,9 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} 7 *2 R!H 0 {6,{S,D,T,B}} {8,S} 8 *3 H 0 {7,S} @@ -8430,30 +8259,25 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Curran's estimation in reaction type 19, QOOH = cyclic ether + OH """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 826, - label = "R7H_OOCs4;O_rad_out;Others-Cs_H_out_Cs2", + label = "R7H_OOCs4;O_rad_out;Cs_H_out_Cs2", group1 = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} 7 *2 R!H 0 {6,{S,D,T,B}} {8,S} 8 *3 H 0 {7,S} @@ -8462,7 +8286,13 @@ """ 1 *1 O 1 """, - group3 = "AND{Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}}", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", kinetics = ArrheniusEP( A = (562000, 's^-1'), n = 1.09, @@ -8471,22 +8301,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 850, - label = "R3H_SS_OC;O_rad_out;Cs_H_out_H/NonDeO", + label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/NonDeO", group1 = """ 1 *1 Os 1 {2,S} @@ -8513,22 +8338,17 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 851, - label = "R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO", + label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_NDMustO", group1 = """ 1 *1 Os 1 {2,S} @@ -8542,11 +8362,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 O 0 {1,S} 4 {Cs,O} 0 {1,S} -5 R!H 0 {1,S} """, kinetics = ArrheniusEP( A = (300000000.0, 's^-1'), @@ -8556,17 +8375,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8599,30 +8413,24 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 855, - label = "R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_H/NonDeO", + label = "R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_NDMustO", group1 = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 *5 Cs 0 {2,S} {4,S} {6,S} +3 *5 Cs 0 {2,S} {4,S} 4 *2 Cs 0 {3,S} {5,S} 5 *3 H 0 {4,S} -6 Cs 0 {3,S} """, group2 = """ @@ -8630,42 +8438,38 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 O 0 {1,S} -4 H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} """, kinetics = ArrheniusEP( - A = (920000000.0, 's^-1'), - n = 0.82, + A = (5290000000.0, 's^-1'), + n = 0.75, alpha = 0, - E0 = (26.28, 'kcal/mol'), + E0 = (24.82, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" - +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 855, - label = "R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_NDMustO", + label = "R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_H/NonDeO", group1 = """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 *5 Cs 0 {2,S} {4,S} +3 *5 Cs 0 {2,S} {4,S} {6,S} 4 *2 Cs 0 {3,S} {5,S} 5 *3 H 0 {4,S} +6 Cs 0 {3,S} """, group2 = """ @@ -8673,31 +8477,25 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 O 0 {1,S} +4 H 0 {1,S} """, kinetics = ArrheniusEP( - A = (5290000000.0, 's^-1'), - n = 0.75, + A = (920000000.0, 's^-1'), + n = 0.82, alpha = 0, - E0 = (24.82, 'kcal/mol'), + E0 = (26.28, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8718,11 +8516,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 O 0 {1,S} 4 {Cs,O} 0 {1,S} -5 R!H 0 {1,S} """, kinetics = ArrheniusEP( A = (118000000000.0, 's^-1'), @@ -8732,17 +8529,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8752,7 +8544,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -8776,17 +8568,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8796,7 +8583,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -8807,11 +8594,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 O 0 {1,S} 4 {Cs,O} 0 {1,S} -5 R!H 0 {1,S} """, kinetics = ArrheniusEP( A = (19000000.0, 's^-1'), @@ -8821,17 +8607,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8841,7 +8622,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {7,S} +3 *6 Cs 0 {2,S} {4,S} {7,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -8866,17 +8647,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8886,7 +8662,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {7,S} +3 *6 Cs 0 {2,S} {4,S} {7,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -8898,11 +8674,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 O 0 {1,S} 4 {Cs,O} 0 {1,S} -5 R!H 0 {1,S} """, kinetics = ArrheniusEP( A = (117000000000.0, 's^-1'), @@ -8912,17 +8687,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8932,8 +8702,8 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} 7 *3 H 0 {6,S} @@ -8957,17 +8727,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8977,8 +8742,8 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} 7 *3 H 0 {6,S} @@ -8989,11 +8754,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 O 0 {1,S} 4 {Cs,O} 0 {1,S} -5 R!H 0 {1,S} """, kinetics = ArrheniusEP( A = (72300, 's^-1'), @@ -9003,17 +8767,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9023,9 +8782,9 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} 7 *2 R!H 0 {6,{S,D,T,B}} {8,S} 8 *3 H 0 {7,S} @@ -9049,17 +8808,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9069,9 +8823,9 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} 7 *2 R!H 0 {6,{S,D,T,B}} {8,S} 8 *3 H 0 {7,S} @@ -9082,11 +8836,10 @@ """, group3 = """ -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} 2 *3 H 0 {1,S} 3 O 0 {1,S} 4 {Cs,O} 0 {1,S} -5 R!H 0 {1,S} """, kinetics = ArrheniusEP( A = (3410000.0, 's^-1'), @@ -9096,17 +8849,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9140,17 +8888,12 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" Sandeep's CBS-QB3 calculations. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9184,17 +8927,12 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" Sandeep's CBS-QB3 calculations. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9204,7 +8942,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} +3 *6 R!H 0 {2,{D,T,B}} {4,S} 4 *5 Cd 0 {3,S} {5,D} 5 *2 Cd 0 {4,D} {6,S} 6 *3 H 0 {5,S} @@ -9229,17 +8967,12 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" Sandeep's CBS-QB3 calculations. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9249,7 +8982,7 @@ """ 1 *1 Cd 1 {2,D} 2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} +3 *6 R!H 0 {2,S} {4,{D,T,B}} 4 *5 R!H 0 {3,{D,T,B}} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -9274,17 +9007,12 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" Sandeep's CBS-QB3 calculations. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9317,17 +9045,12 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" Sandeep's CBS-QB3 calculations. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9360,17 +9083,12 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" Sandeep's CBS-QB3 calculations. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9403,20 +9121,15 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MHS CBS-QB3 calculations.""", longDesc = u""" -MHS CBS-QB3 calculations for CH3-CH2-CH=CH-O* == CH3-C*H-CH=CH-OH. -Product is the cis configuration because TS is also cis. -Note--this only affects the tunneling correction (b/c in products). +MHS CBS-QB3 calculations for CH3-CH2-CH=CH-O* == CH3-C*H-CH=CH-OH. +Product is the cis configuration because TS is also cis. +Note--this only affects the tunneling correction (b/c in products). Only methyl rotor was considered for TS. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9426,7 +9139,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 Cd 0 {3,S} {5,D} 5 *2 Cd 0 {4,D} {6,S} 6 *3 H 0 {5,S} @@ -9449,31 +9162,26 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""MRH CBS-QB3 calculations w/1d h.r. corrections""", longDesc = u""" -MRH CBS-QB3 calculations with 1-d hindered rotor corrections for CH2=CH-CH2-OO => CH=CH-CH2-OOH - -Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of -interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => C2H2+CH2O+OH. The high-p -limit kinetics were necessary to estimate a k(T,P) for this PES. - -Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) -TS: 0 hindered rotors were considered (MRH did not think 1-d separable rotor approximation was valid - for cyclic TS) -Product: 3 hindered rotors were considered (the HO, HOO, and HOOCH2 torsions) - -All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, -in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: -k(T) = 2.468e+06 * (T/1K)^1.554 * exp(-26.636 kcal/mol / RT) cm3/mol/s. +MRH CBS-QB3 calculations with 1-d hindered rotor corrections for CH2=CH-CH2-OO => CH=CH-CH2-OOH + +Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of +interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => C2H2+CH2O+OH. The high-p +limit kinetics were necessary to estimate a k(T,P) for this PES. + +Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) +TS: 0 hindered rotors were considered (MRH did not think 1-d separable rotor approximation was valid + for cyclic TS) +Product: 3 hindered rotors were considered (the HO, HOO, and HOOCH2 torsions) + +All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, +in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 2.468e+06 * (T/1K)^1.554 * exp(-26.636 kcal/mol / RT) cm3/mol/s. The number appearing in the database has been divided by two to account for the reaction path degeneracy. """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9507,17 +9215,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9551,17 +9254,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9596,17 +9294,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9641,17 +9334,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9661,7 +9349,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -9686,17 +9374,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9706,7 +9389,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {7,S} +3 *6 Cs 0 {2,S} {4,S} {7,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -9732,17 +9415,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9752,7 +9430,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} {7,S} {8,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -9779,17 +9457,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9799,7 +9472,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -9824,17 +9497,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9844,7 +9512,7 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {7,S} +3 *6 Cs 0 {2,S} {4,S} {7,S} 4 *5 Cs 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -9870,17 +9538,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9890,8 +9553,8 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} 7 *3 H 0 {6,S} @@ -9916,17 +9579,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9936,8 +9594,8 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {8,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} {8,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} 7 *3 H 0 {6,S} @@ -9963,17 +9621,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9983,8 +9636,8 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} {8,S} 7 *3 H 0 {6,S} @@ -10010,17 +9663,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10030,8 +9678,8 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {8,S} -4 Cs 0 {3,S} {5,S} +3 *6 Cs 0 {2,S} {4,S} {8,S} +4 *7 Cs 0 {3,S} {5,S} 5 *5 Cs 0 {4,S} {6,S} 6 *2 Cs 0 {5,S} {7,S} {9,S} 7 *3 H 0 {6,S} @@ -10058,17 +9706,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10078,9 +9721,9 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} 7 *2 R!H 0 {6,{S,D,T,B}} {8,S} 8 *3 H 0 {7,S} @@ -10105,17 +9748,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10125,9 +9763,9 @@ """ 1 *1 Os 1 {2,S} 2 *4 Os 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} +3 *6 R!H 0 {2,S} {4,{S,D,T,B}} +4 *7 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *8 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} 6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} 7 *2 R!H 0 {6,{S,D,T,B}} {8,S} {9,S} 8 *3 H 0 {7,S} @@ -10153,17 +9791,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10173,7 +9806,7 @@ """ 1 *1 O 1 {2,S} 2 *4 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} +3 *6 C 0 {2,S} {4,S} 4 *5 C 0 {3,S} {5,S} 5 *2 C 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -10197,17 +9830,12 @@ Tmin = (200, 'K'), Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of primary H (per H atom)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10217,7 +9845,7 @@ """ 1 *1 O 1 {2,S} 2 *4 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} +3 *6 C 0 {2,S} {4,S} 4 *5 C 0 {3,S} {5,S} 5 *2 C 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -10241,17 +9869,12 @@ Tmin = (200, 'K'), Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of secondary H (per H atom)""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10261,7 +9884,7 @@ """ 1 *1 O 1 {2,S} 2 *4 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} +3 *6 C 0 {2,S} {4,S} 4 *5 C 0 {3,S} {5,S} 5 *2 C 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -10285,23 +9908,23 @@ Tmin = (200, 'K'), Tmax = (1000, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of tertiary H""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 901, - label = "Others-R2H_S;C_rad_out_2H;S_H_out", - group1 = "AND{R2H_S, NOT OR{R2H_S, R2H_S_cy3, R2H_S_cy4, R2H_S_cy5}}", + label = "R2H_S;C_rad_out_2H;S_H_out", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", group2 = """ 1 *1 C 1 {2,S} {3,S} @@ -10321,17 +9944,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10363,17 +9981,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10406,17 +10019,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10449,17 +10057,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10492,17 +10095,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10535,17 +10133,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10555,7 +10148,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -10579,17 +10172,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10599,7 +10187,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -10623,17 +10211,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10643,7 +10226,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -10667,17 +10250,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10687,7 +10265,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -10711,17 +10289,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 1, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10756,17 +10329,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10776,7 +10344,7 @@ """ 1 *1 Cs 1 {2,S} 2 *4 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +3 *6 Cs 0 {2,S} {4,S} 4 *5 Ss 0 {3,S} {5,S} 5 *2 Cs 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -10802,17 +10370,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10847,17 +10410,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10867,7 +10425,7 @@ """ 1 *1 R!H 1 {2,S} 2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} +3 *6 R!H 0 {2,S} {4,S} 4 *5 R!H 0 {3,S} {5,S} 5 *2 R!H 0 {4,S} {6,S} 6 *3 H 0 {5,S} @@ -10893,17 +10451,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10933,16 +10486,1767 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", longDesc = u""" """, - history = [ - ("Wed Jan 9 11:01:40 2013","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 1006, + label = "R3H_SS;C_rad_out_H/NonDeC;O_H_out", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 O 0 {2,S} +2 *3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5.71, 's^-1'), + n = 3.021, + alpha = 0, + E0 = (25.23, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" + +""", +) + +entry( + index = 1007, + label = "R4H_SSS;C_rad_out_H/NonDeO;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 O 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (27900, 's^-1'), + n = 1.97, + alpha = 0, + E0 = (23.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" + +""", +) + +entry( + index = 1008, + label = "R2H_S;C_rad_out_H/NonDeC;O_H_out", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 O 0 {2,S} +2 *3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4500, 's^-1'), + n = 2.62, + alpha = 0, + E0 = (30.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" + +""", +) + +entry( + index = 1009, + label = "R4H_SSS;C_rad_out_H/NonDeC;O_H_out", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 O 0 {2,S} +2 *3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2960, 's^-1'), + n = 2.11, + alpha = 0, + E0 = (20.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" + +""", +) + +entry( + index = 1010, + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (1000, 's^-1'), + n = 2.705, + alpha = 0, + E0 = (34.65, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" + +""", +) + +entry( + index = 1011, + label = "R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeO", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 O 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (152, 's^-1'), + n = 2.77, + alpha = 0, + E0 = (14.91, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" + +""", +) + +entry( + index = 1012, + label = "R5H_CCCC_O;O_rad_out;Cs_H_out_2H", + group1 = +""" +1 *1 O 1 {2,S} +2 *4 C 0 {1,S} {3,S} +3 *6 C 0 {2,S} {4,S} +4 *5 C 0 {3,S} {5,S} +5 *2 C 0 {4,S} {6,S} +6 *3 H 0 {5,S} +""", + group2 = +""" +1 *1 O 1 +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (20700, 's^-1'), + n = 1.78, + alpha = 0, + E0 = (5.35, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" + +""", +) + +entry( + index = 1013, + label = "R2H_S;O_rad_out;Cs_H_out_H/(NonDeC/Cs)", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 O 1 +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 H 0 {1,S} +5 Cs 0 {3,S} +""", + kinetics = ArrheniusEP( + A = (76500, 's^-1'), + n = 2.26, + alpha = 0, + E0 = (21.27, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" + +""", +) + +entry( + index = 1014, + label = "R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 O 1 +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (105000, 's^-1'), + n = 1.76, + alpha = 0, + E0 = (12.88, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" + +""", +) + +entry( + index = 1015, + label = "R3H_SS;O_rad_out;Cs_H_out_H/(NonDeC/Cs)", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 O 1 +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 H 0 {1,S} +5 Cs 0 {3,S} +""", + kinetics = ArrheniusEP( + A = (9000, 's^-1'), + n = 2.287, + alpha = 0, + E0 = (20.24, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""Obtained by reversing rate rule 1006""", + longDesc = +u""" + +""", +) + +entry( + index = 1016, + label = "R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 H 0 {1,S} +5 Cs 0 {3,S} +""", + kinetics = ArrheniusEP( + A = (150000, 's^-1'), + n = 2.15, + alpha = 0, + E0 = (32.38, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""Obtained by reversing rate rule 1010""", + longDesc = +u""" + +""", +) + +entry( + index = 1017, + label = "R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", + kinetics = ArrheniusEP( + A = (9.46e-19, 's^-1'), + n = 8.97, + alpha = 0, + E0 = (15.78, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1018, + label = "R3H_SS;C_rad_out_2H;Cs_H_out_OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", + kinetics = ArrheniusEP( + A = (5.14e-16, 's^-1'), + n = 8.15, + alpha = 0, + E0 = (16.41, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1019, + label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", + kinetics = ArrheniusEP( + A = (2.76e-23, 's^-1'), + n = 10.17, + alpha = 0, + E0 = (13.52, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1020, + label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", + kinetics = ArrheniusEP( + A = (8.59e-19, 's^-1'), + n = 8.79, + alpha = 0, + E0 = (16.66, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1021, + label = "R4H_SSS;C_rad_out_2H;Cs_H_out_H/OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", + kinetics = ArrheniusEP( + A = (0.000113, 's^-1'), + n = 4.37, + alpha = 0, + E0 = (8.06, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1022, + label = "R4H_SSS;C_rad_out_2H;Cs_H_out_OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", + kinetics = ArrheniusEP( + A = (0.00181, 's^-1'), + n = 4.25, + alpha = 0, + E0 = (9.07, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1023, + label = "R5H_SSSS;C_rad_out_2H;Cs_H_out_H/OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 R!H 0 {4,S} {6,S} +6 *3 H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", + kinetics = ArrheniusEP( + A = (46.1, 's^-1'), + n = 3.21, + alpha = 0, + E0 = (6.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1024, + label = "R5H_SSSS;C_rad_out_2H;Cs_H_out_OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *5 R!H 0 {3,S} {5,S} +5 *2 R!H 0 {4,S} {6,S} +6 *3 H 0 {5,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", + kinetics = ArrheniusEP( + A = (10500, 's^-1'), + n = 2.14, + alpha = 0, + E0 = (7.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1025, + label = "R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", + kinetics = ArrheniusEP( + A = (0.251, 's^-1'), + n = 3.86, + alpha = 0, + E0 = (9.95, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1027, + label = "R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 R!H 0 {5,S} {7,S} +7 *3 H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", + kinetics = ArrheniusEP( + A = (46.1, 's^-1'), + n = 3.21, + alpha = 0, + E0 = (6.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1028, + label = "R6H_SSSSS;C_rad_out_2H;Cs_H_out_OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 R!H 0 {5,S} {7,S} +7 *3 H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", + kinetics = ArrheniusEP( + A = (10500, 's^-1'), + n = 2.14, + alpha = 0, + E0 = (7.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1029, + label = "R6H_SSSSS_bicyclopentane;C_rad_out_H/NonDeC;Cs_H_out_OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} {8,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} {9,S} +4 *7 R!H 0 {3,S} {5,S} {11,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 R!H 0 {5,S} {7,S} {10,S} +7 *3 H 0 {6,S} +8 C 0 {1,S} {9,S} +9 C 0 {3,S} {8,S} +10 C 0 {6,S} {11,D} +11 C 0 {4,S} {10,D} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", + kinetics = ArrheniusEP( + A = (46.1, 's^-1'), + n = 3.21, + alpha = 0, + E0 = (14.53, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1031, + label = "R6H_SSSSS_bicyclopentane;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", + group1 = +""" +1 *1 R!H 1 {2,S} {8,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} {9,S} +4 *7 R!H 0 {3,S} {5,S} {11,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 R!H 0 {5,S} {7,S} {10,S} +7 *3 H 0 {6,S} +8 C 0 {1,S} {9,S} +9 C 0 {3,S} {8,S} +10 C 0 {6,S} {11,D} +11 C 0 {4,S} {10,D} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = "OR{Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS}", + kinetics = ArrheniusEP( + A = (10500, 's^-1'), + n = 2.14, + alpha = 0, + E0 = (15.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1032, + label = "R4H_SMS;Y_rad_out;XH_out", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *5 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 R!H 1 +""", + group3 = +""" +1 *2 R!H 0 {2,S} +2 *3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (10000000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (100, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""estimate""", + longDesc = +u""" + +""", +) + +entry( + index = 1033, + label = "R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 Cd 0 {1,S} {3,D} +3 *5 Cd 0 {2,D} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 H 0 {1,S} +5 Cs 0 {3,S} +""", + kinetics = ArrheniusEP( + A = (10000000000.0, 's^-1'), + n = 0, + alpha = 0, + E0 = (100, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""estimate""", + longDesc = +u""" + +""", +) + +entry( + index = 1034, + label = "R6H_SSSSS;C_rad_out_single;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 R!H 0 {5,S} {7,S} +7 *3 H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 R 0 {1,S} +3 R 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (428000000000.0, 's^-1'), + n = -1.05, + alpha = 0, + E0 = (11.76, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" + +""", +) + +entry( + index = 1035, + label = "R6H_SSSSS;C_rad_out_single;Cs_H_out_1H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *6 R!H 0 {2,S} {4,S} +4 *7 R!H 0 {3,S} {5,S} +5 *5 R!H 0 {4,S} {6,S} +6 *2 R!H 0 {5,S} {7,S} +7 *3 H 0 {6,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 R 0 {1,S} +3 R 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 R!H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (13600000000.0, 's^-1'), + n = -0.66, + alpha = 0, + E0 = (14.28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" + +""", +) + +entry( + index = 1036, + label = "R3H_SS_OOCs;O_rad_out;Cs_H_out_H/Cd", + group1 = +""" +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 *2 Cs 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 O 1 +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 H 0 {1,S} +5 C 0 {3,D} {7,S} {8,S} +6 R 0 {3,S} +7 R 0 {5,S} +8 R 0 {5,S} +""", + kinetics = ArrheniusEP( + A = (16600000.0, 's^-1'), + n = 1.69, + alpha = 0, + E0 = (38.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1037, + label = "R4H_SSS_OOCsCd;O_rad_out;Cd_H_out_doubleC", + group1 = +""" +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S} {3,S} +3 *5 Cs 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 O 1 +""", + group3 = +""" +1 *2 Cd 0 {2,S} {3,D} +2 *3 H 0 {1,S} +3 Cd 0 {1,D} +""", + kinetics = ArrheniusEP( + A = (274, 's^-1'), + n = 3.09, + alpha = 0, + E0 = (34.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" + +""", +) + +entry( + index = 1038, + label = "R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/O)", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 H 0 {1,S} +5 O 0 {3,S} {6,S} +6 H 0 {5,S} +""", + kinetics = ArrheniusEP( + A = (1.2e-16, 's^-1'), + n = 7.98, + alpha = 0, + E0 = (25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1039, + label = "R3H_SS;C_rad_out_2H;Cs_H_out_H/NonDeO", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 O 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4.15e-15, 's^-1'), + n = 8.11, + alpha = 0, + E0 = (28, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1040, + label = "R4H_SSS;C_rad_out_2H;O_H_out", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = +""" +1 *2 O 0 {2,S} +2 *3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (8.6e-09, 's^-1'), + n = 5.55, + alpha = 0, + E0 = (20, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1041, + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 O 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2.7e-20, 's^-1'), + n = 9.13, + alpha = 0, + E0 = (26, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1042, + label = "R3H_SS;C_rad_out_H/NonDeC;O_H_out", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 O 0 {2,S} +2 *3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (3e-10, 's^-1'), + n = 6.82, + alpha = 0, + E0 = (25, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1043, + label = "R2H_S;C_rad_out_H/NonDeO;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 O 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (4.7e-19, 's^-1'), + n = 8.84, + alpha = 0, + E0 = (30, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1044, + label = "R3H_SS;C_rad_out_H/NonDeO;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 O 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (2e-15, 's^-1'), + n = 8.23, + alpha = 0, + E0 = (34.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1045, + label = "R3H_SS;O_rad_out;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 O 1 +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (7e-08, 's^-1'), + n = 6.3, + alpha = 0, + E0 = (19.75, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1046, + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (5e-18, 's^-1'), + n = 8.38, + alpha = 0, + E0 = (27.05, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1047, + label = "R2H_S;C_rad_out_2H;O_H_out", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = +""" +1 *2 O 0 {2,S} +2 *3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (25600, 's^-1'), + n = 2.36, + alpha = 0, + E0 = (33.1, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1048, + label = "R4H_SSS;C_rad_out_2H;O_H_out", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = +""" +1 *2 O 0 {2,S} +2 *3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (9790, 's^-1'), + n = 1.91, + alpha = 0, + E0 = (16.7, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1049, + label = "R4H_SSS;O_rad_out;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *5 R!H 0 {2,S} {4,S} +4 *2 R!H 0 {3,S} {5,S} +5 *3 H 0 {4,S} +""", + group2 = +""" +1 *1 O 1 +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (16800, 's^-1'), + n = 2.06, + alpha = 0, + E0 = (18.5, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", + longDesc = +u""" + +""", +) + +entry( + index = 1050, + label = "R2H_S;C_rad_out_H/NonDeO;Cs_H_out_2H", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 O 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (14700000000000.0, 's^-1', '+|-', 2), + n = 0, + alpha = 0, + E0 = (45, 'kcal/mol'), + Tmin = (700, 'K'), + Tmax = (1500, 'K'), + ), + rank = 3, + shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", + longDesc = +u""" + +""", +) + +entry( + index = 1051, + label = "R2H_S;C_rad_out_H/NonDeC;O_H_out", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +""", + group3 = +""" +1 *2 O 0 {2,S} +2 *3 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (30000000000000.0, 's^-1', '+|-', 2), + n = 0, + alpha = 0, + E0 = (37, 'kcal/mol'), + Tmin = (700, 'K'), + Tmax = (1500, 'K'), + ), + rank = 3, + shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", + longDesc = +u""" + +""", +) + +entry( + index = 1052, + label = "R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 C 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 O 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (18500000000000.0, 's^-1', '+|-', 2), + n = -0.1, + alpha = 0, + E0 = (37.85, 'kcal/mol'), + Tmin = (700, 'K'), + Tmax = (1800, 'K'), + ), + rank = 3, + shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", + longDesc = +u""" + +""", +) + +entry( + index = 1053, + label = "R2H_S;O_rad_out;Cs_H_out_H/NonDeC", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *2 R!H 0 {1,S} {3,S} +3 *3 H 0 {2,S} +""", + group2 = +""" +1 *1 O 1 +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (215000000000000.0, 's^-1', '+|-', 2), + n = -0.27, + alpha = 0, + E0 = (27.24, 'kcal/mol'), + Tmin = (700, 'K'), + Tmax = (1800, 'K'), + ), + rank = 3, + shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", + longDesc = +u""" + +""", +) + +entry( + index = 1054, + label = "R3H_SS;O_rad_out;Cs_H_out_Cs2", + group1 = +""" +1 *1 R!H 1 {2,S} +2 *4 R!H 0 {1,S} {3,S} +3 *2 R!H 0 {2,S} {4,S} +4 *3 H 0 {3,S} +""", + group2 = +""" +1 *1 O 1 +""", + group3 = +""" +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + kinetics = ArrheniusEP( + A = (172000000.0, 's^-1', '+|-', 2), + n = 1.31, + alpha = 0, + E0 = (24.94, 'kcal/mol'), + Tmin = (700, 'K'), + Tmax = (1800, 'K'), + ), + rank = 3, + shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", + longDesc = +u""" + +""", ) diff --git a/input/kinetics/families/intra_H_migration/training.py b/input/kinetics/families/intra_H_migration/training.py index e6bec79425..b0089d786f 100644 --- a/input/kinetics/families/intra_H_migration/training.py +++ b/input/kinetics/families/intra_H_migration/training.py @@ -7,33 +7,31 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - entry( index = 1, reactant1 = """ acetylperoxy -1 O 0 {5,D} -2 *2 C 0 {3,S} {5,S} {7,S} {8,S} -3 *3 H 0 {2,S} -4 *4 O 0 {5,S} {6,S} -5 *5 C 0 {1,D} {2,S} {4,S} -6 *1 O 1 {4,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 O 0 2 {5,D} +2 *2 C 0 0 {3,S} {5,S} {7,S} {8,S} +3 *3 H 0 0 {2,S} +4 *4 O 0 2 {5,S} {6,S} +5 *5 C 0 0 {1,D} {2,S} {4,S} +6 *1 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ hydroperoxyl-vinoxy -1 *4 C 0 {2,S} {3,S} {5,D} -2 *1 C 1 {1,S} {7,S} {8,S} -3 *5 O 0 {1,S} {4,S} -4 *2 O 0 {3,S} {6,S} -5 O 0 {1,D} -6 *3 H 0 {4,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 *4 C 0 0 {2,S} {3,S} {5,D} +2 *1 C 1 0 {1,S} {7,S} {8,S} +3 *5 O 0 2 {1,S} {4,S} +4 *2 O 0 2 {3,S} {6,S} +5 O 0 2 {1,D} +6 *3 H 0 0 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 3, kinetics = Arrhenius( @@ -58,7 +56,5 @@ using Gaussian 03 and MOLPRO. High-pressure-limit rate coefficient computed using Variflex. """, - history = [ - ], ) diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/NIST.py b/input/kinetics/families/intra_NO2_ONO_conversion/NIST.py index 4e4f67aefd..19b2a071f4 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/NIST.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "1981BAT/BUR467:1", @@ -56,8 +54,5 @@ Rate constant is an upper limit. Bath gas: N2 """, - history = [ - ("Tue Jul 24 19:26:10 2012","Sean Troiano ","action","""Imported from NIST database at http://kinetics.nist.gov/kinetics/Detail?id=1981BAT/BUR467:1"""), - ], ) diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/depository.py b/input/kinetics/families/intra_NO2_ONO_conversion/depository.py index 20a4a902f0..5c0579d748 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/depository.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/groups.py b/input/kinetics/families/intra_NO2_ONO_conversion/groups.py index 8630712067..57212d320e 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/groups.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/groups.py @@ -23,22 +23,17 @@ label = "RNO2", group = """ -1 *1 Cs 0 {2,S} +1 *1 R 0 {2,S} 2 *2 N5d 0 {1,S} {3,S} {4,D} -3 *3 Os 0 {2,S} -4 Od 0 {2,D} +3 *3 Os 0 {2,S} +4 Od 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - (""), - ], ) tree( diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/rules.py b/input/kinetics/families/intra_NO2_ONO_conversion/rules.py index e476f264a3..eb1870e4be 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/rules.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "RNO2", @@ -26,15 +24,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"", longDesc = u""" """, - history = [ - (""), - ], ) \ No newline at end of file diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/training.py b/input/kinetics/families/intra_NO2_ONO_conversion/training.py index 9ff43658cb..c1d28860a1 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/training.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/training.py @@ -7,4 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True \ No newline at end of file diff --git a/input/kinetics/families/intra_OH_migration/NIST.py b/input/kinetics/families/intra_OH_migration/NIST.py index f96caa5f3b..14227385c4 100644 --- a/input/kinetics/families/intra_OH_migration/NIST.py +++ b/input/kinetics/families/intra_OH_migration/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_OH_migration/depository.py b/input/kinetics/families/intra_OH_migration/depository.py index fc2449f34c..fcf89aa521 100644 --- a/input/kinetics/families/intra_OH_migration/depository.py +++ b/input/kinetics/families/intra_OH_migration/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_OH_migration/groups.py b/input/kinetics/families/intra_OH_migration/groups.py index 2657c7f26d..4313412324 100644 --- a/input/kinetics/families/intra_OH_migration/groups.py +++ b/input/kinetics/families/intra_OH_migration/groups.py @@ -23,16 +23,11 @@ label = "RnOOH", group = "OR{ROOH, R2OOH, R3OOH, R4OOH}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40,19 +35,14 @@ label = "Y_rad_out", group = """ -1 *1 {Cd,Cs,Sid,Sis} 1 +1 *1 {Cd,Cs,Sid,Sis,N} 1 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60,22 +50,17 @@ label = "ROOH", group = """ -1 *1 {Cd,Cs,Sid,Sis} 1 {2,S} -2 *2 O 0 {1,S} {3,S} -3 *3 O 0 {2,S} {4,S} -4 H 0 {3,S} +1 *1 {Cd,Cs,Sid,Sis,N} 1 {2,S} +2 *2 O 0 {1,S} {3,S} +3 *3 O 0 {2,S} {4,S} +4 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83,23 +68,18 @@ label = "R2OOH", group = """ -1 *1 {Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,S} -3 *2 O 0 {2,S} {4,S} -4 *3 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 *1 {Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,S} +3 *2 O 0 {2,S} {4,S} +4 *3 O 0 {3,S} {5,S} +5 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -114,16 +94,11 @@ 5 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -138,16 +113,11 @@ 5 H 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -155,24 +125,19 @@ label = "R3OOH", group = """ -1 *1 {Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,S} -4 *2 O 0 {3,S} {5,S} -5 *3 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 *1 {Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,{S,D}} +3 {Cd,Cs,Sid,Sis,N} 0 {2,{S,D}} {4,S} +4 *2 O 0 {3,S} {5,S} +5 *3 O 0 {4,S} {6,S} +6 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -188,16 +153,11 @@ 6 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -213,16 +173,11 @@ 6 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -238,16 +193,11 @@ 6 H 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -255,25 +205,20 @@ label = "R4OOH", group = """ -1 *1 {Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,{S,D}} -4 {Cd,Cs,Sid,Sis} 0 {3,{S,D}} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 {Cd,Cs,Sid,Sis,N} 1 {2,{S,D}} +2 *4 {Cd,Cs,Sid,Sis,N} 0 {1,{S,D}} {3,{S,D}} +3 {Cd,Cs,Sid,Sis,N} 0 {2,{S,D}} {4,{S,D}} +4 {Cd,Cs,Sid,Sis,N} 0 {3,{S,D}} {5,S} +5 *2 O 0 {4,S} {6,S} +6 *3 O 0 {5,S} {7,S} +7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -290,16 +235,11 @@ 7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -316,16 +256,11 @@ 7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -342,16 +277,11 @@ 7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -368,16 +298,11 @@ 7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -394,16 +319,11 @@ 7 H 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -415,16 +335,11 @@ 2 Cd 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -436,16 +351,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -457,16 +367,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -478,16 +383,11 @@ 2 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -499,16 +399,11 @@ 2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -521,16 +416,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -543,16 +433,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -565,16 +450,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -587,16 +467,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -609,16 +484,11 @@ 3 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -631,16 +501,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -653,16 +518,11 @@ 3 R!H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -675,16 +535,11 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -697,16 +552,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -719,16 +569,11 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -741,16 +586,11 @@ 3 {Cs,O} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -763,16 +603,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -785,16 +620,11 @@ 3 O 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -807,16 +637,11 @@ 3 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/intra_OH_migration/rules.py b/input/kinetics/families/intra_OH_migration/rules.py index 0f3b6f418d..0e2fa2d034 100644 --- a/input/kinetics/families/intra_OH_migration/rules.py +++ b/input/kinetics/families/intra_OH_migration/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 826, label = "RnOOH;Y_rad_out", @@ -24,17 +22,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62,17 +55,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100,17 +88,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -139,17 +122,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -178,17 +156,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -217,17 +190,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -257,17 +225,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -297,17 +260,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -337,16 +295,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 2, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/intra_OH_migration/training.py b/input/kinetics/families/intra_OH_migration/training.py index ec5791e135..f399fc83bb 100644 --- a/input/kinetics/families/intra_OH_migration/training.py +++ b/input/kinetics/families/intra_OH_migration/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/NIST.py b/input/kinetics/families/intra_substitutionCS_cyclization/NIST.py index f52c6d5a5c..a997527e4e 100644 --- a/input/kinetics/families/intra_substitutionCS_cyclization/NIST.py +++ b/input/kinetics/families/intra_substitutionCS_cyclization/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/depository.py b/input/kinetics/families/intra_substitutionCS_cyclization/depository.py index 5d993dcf3d..d3a115a115 100644 --- a/input/kinetics/families/intra_substitutionCS_cyclization/depository.py +++ b/input/kinetics/families/intra_substitutionCS_cyclization/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py index db11740dab..ec366d847a 100644 --- a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py @@ -23,16 +23,11 @@ label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40,16 +35,11 @@ label = "YJ", group = "OR{CJ, SJ, CJ-3, SJ-3}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63,16 +53,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84,16 +69,11 @@ 2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -107,16 +87,11 @@ 4 *2 Ss 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -130,16 +105,11 @@ 4 *2 Ss 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -153,16 +123,11 @@ 4 *2 Ss 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -177,16 +142,11 @@ 5 *2 Ss 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -201,16 +161,11 @@ 5 *2 Ss 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -225,16 +180,11 @@ 5 *2 Ss 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -249,16 +199,11 @@ 5 *2 Ss 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -273,16 +218,11 @@ 5 *2 Ss 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -298,16 +238,11 @@ 6 *2 Ss 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -323,16 +258,11 @@ 6 *2 Ss 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -348,16 +278,11 @@ 6 *2 Ss 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -373,16 +298,11 @@ 6 *2 Ss 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -398,16 +318,11 @@ 6 *2 Ss 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -423,16 +338,11 @@ 6 *2 Ss 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -448,16 +358,11 @@ 6 *2 Ss 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -473,16 +378,11 @@ 6 *2 Ss 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -498,16 +398,11 @@ 6 *2 Ss 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -524,16 +419,11 @@ 7 *2 Ss 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -551,16 +441,11 @@ 8 *2 Ss 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -568,16 +453,11 @@ label = "CJ", group = "OR{CsJ, CdsJ, CdsJ-2}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -590,16 +470,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -612,16 +487,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -634,16 +504,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -656,16 +521,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -679,16 +539,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -701,16 +556,11 @@ 3 *5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -723,16 +573,11 @@ 3 *5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -745,16 +590,11 @@ 3 *5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -767,16 +607,11 @@ 3 *5 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -790,16 +625,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -812,16 +642,11 @@ 3 *5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -835,16 +660,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -858,16 +678,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -881,16 +696,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -904,16 +714,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -927,16 +732,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -950,16 +750,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -973,16 +768,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -996,16 +786,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1019,16 +804,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1042,16 +822,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1065,16 +840,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1088,16 +858,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1111,16 +876,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1134,16 +894,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1157,16 +912,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1180,16 +930,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1203,16 +948,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1226,16 +966,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1249,16 +984,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1272,16 +1002,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1295,16 +1020,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1318,16 +1038,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1341,16 +1056,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1364,16 +1074,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1387,16 +1092,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1410,16 +1110,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1433,16 +1128,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1456,16 +1146,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1479,16 +1164,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1502,16 +1182,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1525,16 +1200,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1548,16 +1218,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1571,16 +1236,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1594,16 +1254,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1617,16 +1272,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1640,16 +1290,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1663,16 +1308,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1686,16 +1326,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1709,16 +1344,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1732,16 +1362,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1755,16 +1380,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1778,16 +1398,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1801,16 +1416,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1824,16 +1434,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1847,16 +1452,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1864,20 +1464,15 @@ label = "SJ", group = """ -1 *3 Ss 1 {2,S} +1 *3 S 1 {2,S} 2 *5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1889,16 +1484,11 @@ 2 *5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1910,16 +1500,11 @@ 2 *5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1931,16 +1516,11 @@ 2 *5 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1952,16 +1532,11 @@ 2 *5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1974,16 +1549,11 @@ 3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1991,16 +1561,11 @@ label = "CJ-3", group = "OR{CsJ-3, CdsJ-3, CdsJ-3-2}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2013,16 +1578,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2035,16 +1595,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2057,16 +1612,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2079,16 +1629,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2102,16 +1647,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2124,16 +1664,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2146,16 +1681,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2168,16 +1698,11 @@ 3 *4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2190,16 +1715,11 @@ 3 *4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2213,16 +1733,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2235,16 +1750,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2258,16 +1768,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2281,16 +1786,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2304,16 +1804,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2327,16 +1822,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2350,16 +1840,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2373,16 +1858,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2396,16 +1876,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2419,16 +1894,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2442,16 +1912,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2465,16 +1930,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2488,16 +1948,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2511,16 +1966,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2534,16 +1984,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2557,16 +2002,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2580,16 +2020,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2603,16 +2038,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2626,16 +2056,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2649,16 +2074,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2672,16 +2092,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2695,16 +2110,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2718,16 +2128,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2741,16 +2146,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2764,16 +2164,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2787,16 +2182,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2810,16 +2200,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2833,16 +2218,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2856,16 +2236,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2879,16 +2254,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2902,16 +2272,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2925,16 +2290,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2948,16 +2308,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2971,16 +2326,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2994,16 +2344,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3017,16 +2362,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3040,16 +2380,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3063,16 +2398,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3086,16 +2416,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3109,16 +2434,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3132,16 +2452,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3155,16 +2470,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3178,16 +2488,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3201,16 +2506,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3224,16 +2524,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3247,16 +2542,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3270,16 +2560,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3287,20 +2572,15 @@ label = "SJ-3", group = """ -1 *3 Ss 1 {2,S} +1 *3 S 1 {2,S} 2 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3312,16 +2592,11 @@ 2 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3333,16 +2608,11 @@ 2 *4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3354,16 +2624,11 @@ 2 *4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3375,16 +2640,11 @@ 2 *4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3397,16 +2657,11 @@ 3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3420,16 +2675,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3443,16 +2693,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3466,16 +2711,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3489,16 +2729,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3512,16 +2747,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3535,16 +2765,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3558,16 +2783,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3581,16 +2801,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3604,16 +2819,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3627,16 +2837,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3650,16 +2855,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3673,16 +2873,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3696,16 +2891,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3719,16 +2909,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3740,16 +2925,11 @@ 2 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3761,16 +2941,11 @@ 2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3782,16 +2957,11 @@ 2 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( @@ -3887,11 +3057,11 @@ L4: CdsJ-3-Ss L4: CdsJ-3-Cd L3: CdsJ-3-2 - L3: CdsJ_C-3-2 - L4: CdsJ_C-3-Cs2 - L4: CdsJ_C-3-Ss2 - L4: CdsJ_C-3-Cd2 - L3: CdsJ_S-3-2 + L4: CdsJ_C-3-2 + L5: CdsJ_C-3-Cs2 + L5: CdsJ_C-3-Ss2 + L5: CdsJ_C-3-Cd2 + L4: CdsJ_S-3-2 L3: CsJ-3 L4: CsJ-3-Cs L5: CsJ-3-CsHH @@ -3977,7 +3147,5 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/rules.py b/input/kinetics/families/intra_substitutionCS_cyclization/rules.py index e4cfbae7e5..7687f3fba1 100644 --- a/input/kinetics/families/intra_substitutionCS_cyclization/rules.py +++ b/input/kinetics/families/intra_substitutionCS_cyclization/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "XSYJ;YJ;C-RRR;S-R", @@ -33,16 +31,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, - shortDesc = u"""Aäron Vandeputte CBS-QB3 HO""", + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/training.py b/input/kinetics/families/intra_substitutionCS_cyclization/training.py index 20d93b54b6..0084a6022e 100644 --- a/input/kinetics/families/intra_substitutionCS_cyclization/training.py +++ b/input/kinetics/families/intra_substitutionCS_cyclization/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/NIST.py b/input/kinetics/families/intra_substitutionCS_isomerization/NIST.py index ce1b5fd1fd..33a9f6b3c6 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/NIST.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/depository.py b/input/kinetics/families/intra_substitutionCS_isomerization/depository.py index 2d327478c4..2d37fb6a96 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/depository.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py index 0b4b52ffee..b06ba84d93 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py @@ -21,16 +21,11 @@ label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38,16 +33,11 @@ label = "YJ", group = "OR{CJ, SJ, CJ-3, SJ-3}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55,16 +45,11 @@ label = "C", group = "OR{C-RRR, Cds-R, Ct}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77,16 +62,11 @@ 3 *1 C 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99,16 +79,11 @@ 3 *1 C 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -122,16 +97,11 @@ 4 *1 C 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -145,16 +115,11 @@ 4 *1 C 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -168,16 +133,11 @@ 4 *1 C 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -192,16 +152,11 @@ 5 *1 C 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -216,16 +171,11 @@ 5 *1 C 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -240,16 +190,11 @@ 5 *1 C 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -264,16 +209,11 @@ 5 *1 C 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -288,16 +228,11 @@ 5 *1 C 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -313,16 +248,11 @@ 6 *1 C 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -339,16 +269,11 @@ 7 *1 C 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -356,16 +281,11 @@ label = "CJ", group = "OR{CsJ, CdsJ, CdsJ-2}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -378,16 +298,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -400,16 +315,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -422,16 +332,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -444,16 +349,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -467,16 +367,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -489,16 +384,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -511,16 +401,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -533,16 +418,11 @@ 3 *4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -555,16 +435,11 @@ 3 *4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -577,16 +452,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -600,16 +470,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -623,16 +488,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -646,16 +506,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -669,16 +524,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -692,16 +542,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -715,16 +560,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -738,16 +578,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -761,16 +596,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -784,16 +614,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -807,16 +632,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -830,16 +650,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -853,16 +668,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -876,16 +686,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -899,16 +704,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -922,16 +722,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -945,16 +740,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -968,16 +758,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -991,16 +776,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1014,16 +794,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1037,16 +812,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1060,16 +830,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1083,16 +848,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1106,16 +866,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1129,16 +884,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1152,16 +902,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1175,16 +920,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1198,16 +938,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1221,16 +956,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1244,16 +974,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1267,16 +992,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1290,16 +1010,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1313,16 +1028,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1336,16 +1046,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1359,16 +1064,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1382,16 +1082,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1405,16 +1100,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1428,16 +1118,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1451,16 +1136,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1474,16 +1154,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1497,16 +1172,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1520,16 +1190,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1543,16 +1208,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1566,16 +1226,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1589,16 +1244,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1612,16 +1262,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1635,16 +1280,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1652,20 +1292,15 @@ label = "SJ", group = """ -1 *3 Ss 1 {2,S} +1 *3 S 1 {2,S} 2 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1677,16 +1312,11 @@ 2 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1698,16 +1328,11 @@ 2 *4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1719,16 +1344,11 @@ 2 *4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1740,16 +1360,11 @@ 2 *4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1762,16 +1377,11 @@ 3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1779,16 +1389,11 @@ label = "CJ-3", group = "OR{CsJ-3, CdsJ-3}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1801,16 +1406,11 @@ 3 *2 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1824,16 +1424,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1847,16 +1442,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1870,16 +1460,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1893,16 +1478,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1916,16 +1496,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1939,16 +1514,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1962,16 +1532,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1985,16 +1550,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2008,16 +1568,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2031,16 +1586,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2054,16 +1604,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2077,16 +1622,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2100,16 +1640,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2123,16 +1658,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2146,16 +1676,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2167,16 +1692,11 @@ 2 *2 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2187,16 +1707,11 @@ 1 *1 Ct 0 """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2209,16 +1724,11 @@ 3 R 0 {1,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2232,16 +1742,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2255,16 +1760,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2278,16 +1778,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2301,16 +1796,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2324,16 +1814,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2347,16 +1832,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2370,16 +1850,11 @@ 4 {H,Cs,Os} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2393,16 +1868,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2416,16 +1886,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2439,16 +1904,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2462,16 +1922,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2485,16 +1940,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2508,16 +1958,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2531,16 +1976,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2554,16 +1994,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2577,16 +2012,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2600,16 +2030,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2623,16 +2048,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2646,16 +2066,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2669,16 +2084,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2692,16 +2102,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2715,16 +2120,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2738,16 +2138,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( @@ -2888,8 +2283,6 @@ u""" """, - history = [ - ], ) forbidden( @@ -2904,7 +2297,5 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/rules.py b/input/kinetics/families/intra_substitutionCS_isomerization/rules.py index 6dac1689fa..4ca07161c8 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "XSYJ;C;YJ", @@ -22,17 +20,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66,17 +59,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -111,17 +99,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -156,16 +139,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/training.py b/input/kinetics/families/intra_substitutionCS_isomerization/training.py index 8874cbac3c..fe14c4fbc4 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/training.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/intra_substitutionS_cyclization/NIST.py b/input/kinetics/families/intra_substitutionS_cyclization/NIST.py index cf004925ee..f3051dc954 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/NIST.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_substitutionS_cyclization/depository.py b/input/kinetics/families/intra_substitutionS_cyclization/depository.py index 267566a935..82f52e4bf0 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/depository.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_substitutionS_cyclization/groups.py b/input/kinetics/families/intra_substitutionS_cyclization/groups.py index a56816b5d3..ad3e95d1d5 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/groups.py @@ -23,16 +23,11 @@ label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40,16 +35,11 @@ label = "YJ", group = "OR{CJ, SJ, CJ-3, SJ-3}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62,16 +52,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85,16 +70,11 @@ 4 *2 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -108,16 +88,11 @@ 4 *2 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -131,16 +106,11 @@ 4 *2 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -155,16 +125,11 @@ 5 *2 R 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -179,16 +144,11 @@ 5 *2 R 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -203,16 +163,11 @@ 5 *2 R 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -227,16 +182,11 @@ 5 *2 R 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -251,16 +201,11 @@ 5 *2 R 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -276,16 +221,11 @@ 6 *2 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -301,16 +241,11 @@ 6 *2 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -326,16 +261,11 @@ 6 *2 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -351,16 +281,11 @@ 6 *2 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -376,16 +301,11 @@ 6 *2 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -401,16 +321,11 @@ 6 *2 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -426,16 +341,11 @@ 6 *2 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -451,16 +361,11 @@ 6 *2 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -476,16 +381,11 @@ 6 *2 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -502,16 +402,11 @@ 7 *2 R 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -528,16 +423,11 @@ 7 *2 R 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -555,16 +445,11 @@ 8 *2 R 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -572,16 +457,11 @@ label = "CJ", group = "OR{CsJ, CdsJ, CdsJ-2}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -594,16 +474,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -616,16 +491,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -638,16 +508,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -660,16 +525,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -683,16 +543,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -705,16 +560,11 @@ 3 *5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -727,16 +577,11 @@ 3 *5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -749,16 +594,11 @@ 3 *5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -771,16 +611,11 @@ 3 *5 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -794,16 +629,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -816,16 +646,11 @@ 3 *5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -839,16 +664,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -862,16 +682,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -885,16 +700,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -908,16 +718,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -931,16 +736,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -954,16 +754,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -977,16 +772,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1000,16 +790,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1023,16 +808,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1046,16 +826,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1069,16 +844,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1092,16 +862,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1115,16 +880,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1138,16 +898,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1161,16 +916,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1184,16 +934,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1207,16 +952,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1230,16 +970,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1253,16 +988,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1276,16 +1006,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1299,16 +1024,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1322,16 +1042,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1345,16 +1060,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1368,16 +1078,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1391,16 +1096,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1414,16 +1114,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1437,16 +1132,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1460,16 +1150,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1483,16 +1168,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1506,16 +1186,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1529,16 +1204,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1552,16 +1222,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1575,16 +1240,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1598,16 +1258,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1621,16 +1276,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1644,16 +1294,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1667,16 +1312,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1690,16 +1330,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1713,16 +1348,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1736,16 +1366,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1759,16 +1384,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1782,16 +1402,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1805,16 +1420,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1828,16 +1438,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1851,16 +1456,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1868,20 +1468,15 @@ label = "SJ", group = """ -1 *3 Ss 1 {2,S} +1 *3 S 1 {2,S} 2 *5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1893,16 +1488,11 @@ 2 *5 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1914,16 +1504,11 @@ 2 *5 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1935,16 +1520,11 @@ 2 *5 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1956,16 +1536,11 @@ 2 *5 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1978,16 +1553,11 @@ 3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1995,16 +1565,11 @@ label = "CJ-3", group = "OR{CsJ-3, CdsJ-3, CdsJ-3-2}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2017,16 +1582,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2039,16 +1599,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2061,16 +1616,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2083,16 +1633,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2106,16 +1651,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2128,16 +1668,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2150,16 +1685,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2172,16 +1702,11 @@ 3 *4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2194,16 +1719,11 @@ 3 *4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2217,16 +1737,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2239,16 +1754,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2262,16 +1772,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2285,16 +1790,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2308,16 +1808,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2331,16 +1826,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2354,16 +1844,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2377,16 +1862,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2400,16 +1880,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2423,16 +1898,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2446,16 +1916,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2469,16 +1934,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2492,16 +1952,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2515,16 +1970,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2538,16 +1988,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2561,16 +2006,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2584,16 +2024,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2607,16 +2042,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2630,16 +2060,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2653,16 +2078,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2676,16 +2096,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2699,16 +2114,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2722,16 +2132,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2745,16 +2150,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2768,16 +2168,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2791,16 +2186,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2814,16 +2204,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2837,16 +2222,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2860,16 +2240,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2883,16 +2258,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2906,16 +2276,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2929,16 +2294,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2952,16 +2312,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2975,16 +2330,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2998,16 +2348,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3021,16 +2366,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3044,16 +2384,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3067,16 +2402,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3090,16 +2420,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3113,16 +2438,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3136,16 +2456,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3159,16 +2474,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3182,16 +2492,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3205,16 +2510,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3228,16 +2528,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3251,16 +2546,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3274,16 +2564,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3291,20 +2576,15 @@ label = "SJ-3", group = """ -1 *3 Ss 1 {2,S} +1 *3 S 1 {2,S} 2 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3316,16 +2596,11 @@ 2 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3337,16 +2612,11 @@ 2 *4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3358,16 +2628,11 @@ 2 *4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3379,16 +2644,11 @@ 2 *4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3401,16 +2661,11 @@ 3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3423,16 +2678,11 @@ 3 *4 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3445,16 +2695,11 @@ 3 *4 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3467,16 +2712,11 @@ 3 *4 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3492,16 +2732,11 @@ 6 {H,Cs} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3517,16 +2752,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3542,16 +2772,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3567,16 +2792,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3592,16 +2812,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3617,16 +2832,11 @@ 6 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3642,16 +2852,11 @@ 6 {H,Cs} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3667,16 +2872,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3692,16 +2892,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3717,16 +2912,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3742,16 +2932,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3767,16 +2952,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3792,16 +2972,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3817,16 +2992,11 @@ 6 {H,Cs} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3842,16 +3012,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3864,16 +3029,11 @@ 3 *4 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3886,16 +3046,11 @@ 3 *4 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3909,16 +3064,11 @@ 4 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3933,16 +3083,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3957,16 +3102,11 @@ 5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3979,16 +3119,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4001,16 +3136,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4026,16 +3156,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4051,16 +3176,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4076,16 +3196,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4101,16 +3216,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4123,16 +3233,11 @@ 3 *2 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4145,16 +3250,11 @@ 3 *2 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4168,16 +3268,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4192,16 +3287,11 @@ 5 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4216,16 +3306,11 @@ 5 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4238,16 +3323,11 @@ 3 *4 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4260,16 +3340,11 @@ 3 *4 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4283,16 +3358,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4306,16 +3376,11 @@ 4 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4329,16 +3394,11 @@ 4 Ss 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4351,16 +3411,11 @@ 3 *4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4373,16 +3428,11 @@ 3 *2 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4396,16 +3446,11 @@ 4 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4419,16 +3464,11 @@ 4 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4442,16 +3482,11 @@ 4 Ss 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/intra_substitutionS_cyclization/rules.py b/input/kinetics/families/intra_substitutionS_cyclization/rules.py index 72e707e29e..29ea0e3f09 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/rules.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "XSYJ;YJ;S-RR", @@ -27,17 +25,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69,17 +62,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -113,17 +101,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -157,17 +140,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -202,17 +180,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -249,17 +222,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -294,17 +262,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -343,17 +306,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""AA Calc""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -393,16 +351,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""AA Calc""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/intra_substitutionS_cyclization/training.py b/input/kinetics/families/intra_substitutionS_cyclization/training.py index ef5a086c0a..73f7f1c805 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/training.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/intra_substitutionS_isomerization/NIST.py b/input/kinetics/families/intra_substitutionS_isomerization/NIST.py index c7cc06f9bc..fa870771e2 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/NIST.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/NIST.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_substitutionS_isomerization/depository.py b/input/kinetics/families/intra_substitutionS_isomerization/depository.py index 66a4f9c23f..3f00290156 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/depository.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/intra_substitutionS_isomerization/groups.py b/input/kinetics/families/intra_substitutionS_isomerization/groups.py index 95b3195796..cf8f8d1da3 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -21,16 +21,11 @@ label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38,16 +33,11 @@ label = "YJ", group = "OR{CJ, SJ, CJ-3, SJ-3}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60,16 +50,11 @@ 3 *2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83,16 +68,11 @@ 4 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -106,16 +86,11 @@ 4 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -129,16 +104,11 @@ 4 R 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -153,16 +123,11 @@ 5 R 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -177,16 +142,11 @@ 5 R 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -201,16 +161,11 @@ 5 R 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -225,16 +180,11 @@ 5 R 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -249,16 +199,11 @@ 5 R 0 {4,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -274,16 +219,11 @@ 6 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -299,16 +239,11 @@ 6 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -324,16 +259,11 @@ 6 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -349,16 +279,11 @@ 6 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -374,16 +299,11 @@ 6 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -399,16 +319,11 @@ 6 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -424,16 +339,11 @@ 6 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -449,16 +359,11 @@ 6 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -474,16 +379,11 @@ 6 R 0 {5,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -500,16 +400,11 @@ 7 R 0 {6,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -527,16 +422,11 @@ 8 R 0 {7,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -544,16 +434,11 @@ label = "CJ", group = "OR{CsJ, CdsJ, CdsJ-2}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -566,16 +451,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -588,16 +468,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -610,16 +485,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -632,16 +502,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -655,16 +520,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -677,16 +537,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -699,16 +554,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -721,16 +571,11 @@ 3 *4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -743,16 +588,11 @@ 3 *4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -766,16 +606,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -788,16 +623,11 @@ 3 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -811,16 +641,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -834,16 +659,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -857,16 +677,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -880,16 +695,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -903,16 +713,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -926,16 +731,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -949,16 +749,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -972,16 +767,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -995,16 +785,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1018,16 +803,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1041,16 +821,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1064,16 +839,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1087,16 +857,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1110,16 +875,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1133,16 +893,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1156,16 +911,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1179,16 +929,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1202,16 +947,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1225,16 +965,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1248,16 +983,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1271,16 +1001,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1294,16 +1019,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1317,16 +1037,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1340,16 +1055,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1363,16 +1073,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1386,16 +1091,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1409,16 +1109,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1432,16 +1127,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1455,16 +1145,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1478,16 +1163,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1501,16 +1181,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1524,16 +1199,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1547,16 +1217,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1570,16 +1235,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1593,16 +1253,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1616,16 +1271,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1639,16 +1289,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1662,16 +1307,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1685,16 +1325,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1708,16 +1343,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1731,16 +1361,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1754,16 +1379,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1777,16 +1397,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1800,16 +1415,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1823,16 +1433,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1840,20 +1445,15 @@ label = "SJ", group = """ -1 *3 Ss 1 {2,S} +1 *3 S 1 {2,S} 2 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1865,16 +1465,11 @@ 2 *4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1886,16 +1481,11 @@ 2 *4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1907,16 +1497,11 @@ 2 *4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1928,16 +1513,11 @@ 2 *4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1950,16 +1530,11 @@ 3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1967,16 +1542,11 @@ label = "CJ-3", group = "OR{CsJ-3, CdsJ-3, CdsJ-3-2}", kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1989,16 +1559,11 @@ 3 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2011,16 +1576,11 @@ 3 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2033,16 +1593,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2055,16 +1610,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2078,16 +1628,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2100,16 +1645,11 @@ 3 *2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2122,16 +1662,11 @@ 3 *2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2144,16 +1679,11 @@ 3 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2166,16 +1696,11 @@ 3 *2 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2189,16 +1714,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2211,16 +1731,11 @@ 3 *2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2234,16 +1749,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2257,16 +1767,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2280,16 +1785,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2303,16 +1803,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2326,16 +1821,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2349,16 +1839,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2372,16 +1857,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2395,16 +1875,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2418,16 +1893,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2441,16 +1911,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2464,16 +1929,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2487,16 +1947,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2510,16 +1965,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2533,16 +1983,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2556,16 +2001,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2579,16 +2019,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2602,16 +2037,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2625,16 +2055,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2648,16 +2073,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2671,16 +2091,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2694,16 +2109,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2717,16 +2127,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2740,16 +2145,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2763,16 +2163,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2786,16 +2181,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2809,16 +2199,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2832,16 +2217,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2855,16 +2235,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2878,16 +2253,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2901,16 +2271,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2924,16 +2289,11 @@ 4 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2947,16 +2307,11 @@ 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2970,16 +2325,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2993,16 +2343,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3016,16 +2361,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3039,16 +2379,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3062,16 +2397,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3085,16 +2415,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3108,16 +2433,11 @@ 4 {H,Cs,Os,Ss} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3131,16 +2451,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3154,16 +2469,11 @@ 4 H 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3177,16 +2487,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3200,16 +2505,11 @@ 4 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3223,16 +2523,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3246,16 +2541,11 @@ 4 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3263,20 +2553,15 @@ label = "SJ-3", group = """ -1 *3 Ss 1 {2,S} +1 *3 S 1 {2,S} 2 *2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3288,16 +2573,11 @@ 2 *2 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3309,16 +2589,11 @@ 2 *2 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3330,16 +2605,11 @@ 2 *2 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3351,16 +2621,11 @@ 2 *2 {Cd,Ct,Cb,CO} 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3373,16 +2638,11 @@ 3 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3395,16 +2655,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3417,16 +2672,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3439,16 +2689,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3464,16 +2709,11 @@ 6 {H,Cs} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3489,16 +2729,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3514,16 +2749,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3539,16 +2769,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3564,16 +2789,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3589,16 +2809,11 @@ 6 R 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3614,16 +2829,11 @@ 6 {H,Cs} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3639,16 +2849,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3664,16 +2869,11 @@ 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3689,16 +2889,11 @@ 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3709,21 +2904,16 @@ 1 *1 Ss 0 {2,S} {3,S} 2 Cs 0 {1,S} {4,S} {5,S} {6,S} 3 *2 C 0 {1,S} -4 Cd 0 {2,S} +4 Ct 0 {2,S} 5 H 0 {2,S} 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3734,21 +2924,16 @@ 1 *1 Ss 0 {2,S} {3,S} 2 Cs 0 {1,S} {4,S} {5,S} {6,S} 3 *2 C 0 {1,S} -4 Cd 0 {2,S} +4 Ct 0 {2,S} 5 Cs 0 {2,S} 6 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3759,21 +2944,16 @@ 1 *1 Ss 0 {2,S} {3,S} 2 Cs 0 {1,S} {4,S} {5,S} {6,S} 3 *2 C 0 {1,S} -4 Cd 0 {2,S} +4 Ct 0 {2,S} 5 Cs 0 {2,S} 6 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3789,16 +2969,11 @@ 6 {H,Cs} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3814,16 +2989,11 @@ 6 {Cd,Ct,Cb,CO} 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3836,16 +3006,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3858,16 +3023,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3881,16 +3041,11 @@ 4 C 0 {2,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3905,16 +3060,11 @@ 5 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3929,16 +3079,11 @@ 5 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3951,16 +3096,11 @@ 3 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3973,16 +3113,11 @@ 3 Cs 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3998,16 +3133,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4023,16 +3153,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4048,16 +3173,11 @@ 6 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4073,16 +3193,11 @@ 6 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4095,16 +3210,11 @@ 3 Ct 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4117,16 +3227,11 @@ 3 Cb 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4140,16 +3245,11 @@ 4 C 0 {3,D} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4164,16 +3264,11 @@ 5 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4188,16 +3283,11 @@ 5 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4210,16 +3300,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4232,16 +3317,11 @@ 3 *2 C 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4255,16 +3335,11 @@ 4 H 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4278,16 +3353,11 @@ 4 Cs 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4301,16 +3371,11 @@ 4 Ss 0 {2,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4323,16 +3388,11 @@ 3 *2 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4345,16 +3405,11 @@ 3 Ss 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4368,16 +3423,11 @@ 4 H 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4391,16 +3441,11 @@ 4 Cs 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4414,16 +3459,11 @@ 4 Ss 0 {3,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/kinetics/families/intra_substitutionS_isomerization/rules.py b/input/kinetics/families/intra_substitutionS_isomerization/rules.py index 9e0dea15bc..c74d8cb179 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/rules.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "XSYJ;YJ;S-RR", @@ -27,17 +25,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74,17 +67,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -119,16 +107,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 3, shortDesc = u"""A. G. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/families/intra_substitutionS_isomerization/training.py b/input/kinetics/families/intra_substitutionS_isomerization/training.py index c06d037f91..1134089e5e 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/training.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/ketoenol/depository.py b/input/kinetics/families/ketoenol/depository.py new file mode 100644 index 0000000000..ffea3e2683 --- /dev/null +++ b/input/kinetics/families/ketoenol/depository.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "ketoenol/depository" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/ketoenol/groups.py b/input/kinetics/families/ketoenol/groups.py new file mode 100644 index 0000000000..112bfa98a8 --- /dev/null +++ b/input/kinetics/families/ketoenol/groups.py @@ -0,0 +1,407 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "ketoenol/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["R_ROR"], products=["keton"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['CHANGE_BOND', '*1', '-1', '*2'], + ['CHANGE_BOND', '*2', '1', '*3'], + ['BREAK_BOND', '*3', 'S', '*4'], + ['FORM_BOND', '*4', 'S', '*1'], +]) + +entry( + index = 1, + label = "R_ROR", + group = +""" +1 *1 R 0 {2,D} +2 *2 R 0 {1,D} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 R 0 {3,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "C_COH", + group = +""" +1 *1 C 0 {2,D} +2 *2 C 0 {1,D} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "Cds/H2_Cds/ROH", + group = +""" +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "Cds/H2_Cds/HOH", + group = +""" +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "Cds/H2_Cds/CsOH", + group = +""" +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "Cds/CsH_Cds/ROH", + group = +""" +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 H 0 {1,S} +7 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "Cds/CsH_Cds/HOH", + group = +""" +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 H 0 {1,S} +7 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "Cds/CsH_Cds/CsOH", + group = +""" +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 H 0 {1,S} +7 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "Cds/CsCs_Cds/ROH", + group = +""" +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} +7 R 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "Cds/CsCs_Cds/HOH", + group = +""" +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} +7 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "Cds/CsCs_Cds/CsOH", + group = +""" +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} +7 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "C_COC", + group = +""" +1 *1 C 0 {2,D} +2 *2 C 0 {1,D} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 C 0 {3,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "S_COH", + group = +""" +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "S_Cds/HOH", + group = +""" +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} {5,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 H 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "S_Cds/CsOH", + group = +""" +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} {5,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {2,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "S_Cds/CH3OH", + group = +""" +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} {5,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {2,S} {6,S} {7,S} {8,S} +6 H 0 {5,S} +7 H 0 {5,S} +8 H 0 {5,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "S_Cds/CH2CH3OH", + group = +""" +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} {5,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {2,S} {6,S} {7,S} {8,S} +6 Cs 0 {5,S} {9,S} {10,S} {11,S} +7 H 0 {5,S} +8 H 0 {5,S} +9 H 0 {6,S} +10 H 0 {6,S} +11 H 0 {6,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "S_COC", + group = +""" +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 C 0 {3,S} +""", + kinetics = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +tree( +""" +L1: R_ROR + L2: C_COH + L3: Cds/H2_Cds/ROH + L4: Cds/H2_Cds/HOH + L4: Cds/H2_Cds/CsOH + L3: Cds/CsH_Cds/ROH + L4: Cds/CsH_Cds/HOH + L4: Cds/CsH_Cds/CsOH + L3: Cds/CsCs_Cds/ROH + L4: Cds/CsCs_Cds/HOH + L4: Cds/CsCs_Cds/CsOH + L2: C_COC + L2: S_COH + L3: S_Cds/HOH + L3: S_Cds/CsOH + L4: S_Cds/CH3OH + L4: S_Cds/CH2CH3OH + L2: S_COC +""" +) + diff --git a/input/kinetics/families/ketoenol/rules.py b/input/kinetics/families/ketoenol/rules.py new file mode 100644 index 0000000000..a076b9f60f --- /dev/null +++ b/input/kinetics/families/ketoenol/rules.py @@ -0,0 +1,182 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "ketoenol/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 1, + label = "R_ROR", + group1 = +""" +1 *1 R 0 {2,D} +2 *2 R 0 {1,D} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 R 0 {3,S} +""", + kinetics = ArrheniusEP( + A = (100000, 's^-1'), + n = 2, + alpha = 0, + E0 = (50, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""A. G. Vandeputte, general rate""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "Cds/H2_Cds/CsOH", + group1 = +""" +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 Cs 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (205000, 's^-1'), + n = 2.37, + alpha = 0, + E0 = (48.8, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""A. G. Vandeputte, CBS-QB3, HO""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "Cds/H2_Cds/HOH", + group1 = +""" +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (7040, 's^-1'), + n = 2.66, + alpha = 0, + E0 = (48.8, 'kcal/mol'), + Tmin = (600, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, + shortDesc = u"""A. G. Vandeputte, BMK/cbsb7, HO""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "S_Cds/HOH", + group1 = +""" +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} {5,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 H 0 {2,S} +""", + kinetics = ArrheniusEP( + A = (52, 's^-1'), + n = 3.26, + alpha = 0, + E0 = (19.97, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "S_Cds/CH3OH", + group1 = +""" +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} {5,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {2,S} {6,S} {7,S} {8,S} +6 H 0 {5,S} +7 H 0 {5,S} +8 H 0 {5,S} +""", + kinetics = ArrheniusEP( + A = (104, 's^-1'), + n = 3.21, + alpha = 0, + E0 = (18.64, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "S_Cds/CH2CH3OH", + group1 = +""" +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} {5,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {2,S} {6,S} {7,S} {8,S} +6 Cs 0 {5,S} {9,S} {10,S} {11,S} +7 H 0 {5,S} +8 H 0 {5,S} +9 H 0 {6,S} +10 H 0 {6,S} +11 H 0 {6,S} +""", + kinetics = ArrheniusEP( + A = (87.5, 's^-1'), + n = 3.23, + alpha = 0, + E0 = (18.85, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +u""" + +""", +) + diff --git a/input/kinetics/families/ketoenol/training.py b/input/kinetics/families/ketoenol/training.py new file mode 100644 index 0000000000..4a3ea436ae --- /dev/null +++ b/input/kinetics/families/ketoenol/training.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "ketoenol/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" diff --git a/input/kinetics/families/lone_electron_pair_bond/NIST.py b/input/kinetics/families/lone_electron_pair_bond/NIST.py index 92fcb0ab22..0c6c01f699 100644 --- a/input/kinetics/families/lone_electron_pair_bond/NIST.py +++ b/input/kinetics/families/lone_electron_pair_bond/NIST.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/lone_electron_pair_bond/depository.py b/input/kinetics/families/lone_electron_pair_bond/depository.py index 1369abdd35..336c0ef032 100644 --- a/input/kinetics/families/lone_electron_pair_bond/depository.py +++ b/input/kinetics/families/lone_electron_pair_bond/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/kinetics/families/lone_electron_pair_bond/groups.py b/input/kinetics/families/lone_electron_pair_bond/groups.py index 768a541433..fbb3634011 100644 --- a/input/kinetics/families/lone_electron_pair_bond/groups.py +++ b/input/kinetics/families/lone_electron_pair_bond/groups.py @@ -24,21 +24,16 @@ group = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} +2 R 0 {1,S} +3 R 0 {1,S} 4 R 0 {1,S} """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - (""), - ], ) entry( @@ -46,19 +41,14 @@ label = "O_atom_singlet", group = """ -1 *2 O {2T,2S} +1 *2 O 2S """, kinetics = None, - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - (""), - ], ) tree( @@ -84,6 +74,4 @@ u""" """, - history = [ - ], ) diff --git a/input/kinetics/families/lone_electron_pair_bond/rules.py b/input/kinetics/families/lone_electron_pair_bond/rules.py index 44dbc5e267..14bceb80f7 100644 --- a/input/kinetics/families/lone_electron_pair_bond/rules.py +++ b/input/kinetics/families/lone_electron_pair_bond/rules.py @@ -21,21 +21,19 @@ .. [Tsang1991] W. Tsang; "Chemical kinetic database for combustion chemistry. Part V. Propene" J. Phys. Chem. Ref. Data 20 (1991) 221-273 """ -recommended = True - entry( index = 0, label = "N3sRRR;O_atom_singlet", group1 = """ 1 *1 N3s 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} """, group2 = """ -1 *2 O {2T,2S} +1 *2 O 2S """, kinetics = ArrheniusEP( A = (100000, 'cm^3/(mol*s)'), @@ -45,16 +43,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - reference = None, - referenceType = "", rank = 0, shortDesc = u"""Default""", longDesc = u""" """, - history = [ - (""), - ], ) diff --git a/input/kinetics/families/lone_electron_pair_bond/training.py b/input/kinetics/families/lone_electron_pair_bond/training.py index dce00636ed..82a8671030 100644 --- a/input/kinetics/families/lone_electron_pair_bond/training.py +++ b/input/kinetics/families/lone_electron_pair_bond/training.py @@ -7,5 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ -recommended = True - diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py new file mode 100644 index 0000000000..4160cb8189 --- /dev/null +++ b/input/kinetics/families/recommended.py @@ -0,0 +1,49 @@ +# This file contains a dictionary of kinetics families. The families +# set to `True` are recommended by RMG and turned on by default by setting +# kineticsFamilies = 'default' in the RMG input file. Families set to `False` +# are not turned on by default because the family is severely lacking in data. +# These families should only be turned on with caution. + +recommendedFamilies = { +'1,2-Birad_to_alkene': True, +'1,2_Insertion': True, +'1,2_shiftS': True, +'1,3_Insertion_CO2': True, +'1,3_Insertion_ROR': True, +'1,3_Insertion_RSR': True, +'1,4_Cyclic_birad_scission': True, +'1,4_Linear_birad_scission': True, +'1+2_Cycloaddition': True, +'2+2_cycloaddition_CCO': True, +'2+2_cycloaddition_Cd': True, +'2+2_cycloaddition_CO': True, +'Birad_recombination': True, +'Cyclic_Ether_Formation': True, +'Diels_alder_addition': True, +'Disproportionation': True, +'H_Abstraction': True, +'HO2_Elimination_from_PeroxyRadical': True, +'Intra_Diels_alder': True, +'Intra_Disproportionation': True, +'intra_H_migration': True, +'intra_NO2_ONO_conversion': True, +'intra_OH_migration': True, +'Intra_R_Add_Endocyclic': True, +'Intra_R_Add_Exocyclic': True, +'intra_substitutionCS_cyclization': True, +'intra_substitutionCS_isomerization': True, +'intra_substitutionS_cyclization': True, +'intra_substitutionS_isomerization': True, +'ketoenol': True, +'Korcek_step1': False, +'Korcek_step2': False, +'lone_electron_pair_bond': True, +'Oa_R_Recombination': True, +'R_Addition_COm': True, +'R_Addition_CSm': True, +'R_Addition_MultipleBond': True, +'R_Recombination': True, +'Substitution_O': True, +'SubstitutionS': True, +} + diff --git a/input/kinetics/libraries/Dooley/C1.py b/input/kinetics/libraries/Dooley/C1.py index e645da359b..8c09c99ef1 100644 --- a/input/kinetics/libraries/Dooley/C1.py +++ b/input/kinetics/libraries/Dooley/C1.py @@ -6,31 +6,29 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38,27 +36,13 @@ n = -0.406, Ea = (16599, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG - - - - -Dryer - -**************************************************************************** -H2/O2 MECHANISM OF LI ET AL. IJCK 36:565 (2004) * -***************************************************************************** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66,37 +50,38 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(50800, 'cm^3/(mol*s)'), n=2.67, Ea=(6290, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (50800, 'cm^3/(mol*s)'), + n = 2.67, + Ea = (6290, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -104,26 +89,26 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -131,17 +116,13 @@ n = 1.51, Ea = (3430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -149,26 +130,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -176,17 +157,13 @@ n = 2.02, Ea = (13400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -194,26 +171,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -221,18 +198,13 @@ n = 0, Ea = (823, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -H2+AR = H+H+AR 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 -H2+HE = H+H+HE 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -240,26 +212,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -267,17 +239,13 @@ n = 0, Ea = (295, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -285,26 +253,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -312,17 +280,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -330,28 +294,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -359,17 +323,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -377,30 +337,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -419,17 +379,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -437,28 +393,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -466,17 +422,13 @@ n = 0, Ea = (3970, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -484,28 +436,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -513,17 +465,13 @@ n = 0, Ea = (7950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -531,41 +479,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9550000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9550000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -573,30 +522,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -615,17 +564,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -633,26 +578,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -660,19 +605,13 @@ n = 0, Ea = (47700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -//!**************************** CO/HCO REACTIONS ************************* * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -680,28 +619,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -709,17 +648,13 @@ n = 0, Ea = (23000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -727,26 +662,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -754,17 +689,13 @@ n = 1.89, Ea = (-1158.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -772,28 +703,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -801,17 +732,13 @@ n = 0, Ea = (410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -819,26 +746,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -846,17 +773,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -864,26 +787,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -891,17 +814,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -909,28 +828,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -938,17 +857,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -956,26 +871,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -983,17 +898,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1001,34 +912,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1036,17 +947,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1054,32 +961,32 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1087,17 +994,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1105,34 +1008,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1140,17 +1043,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1158,30 +1057,30 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1189,17 +1088,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1207,24 +1102,24 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1232,17 +1127,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1250,36 +1141,36 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2CHO -1 C 0 {2,D} {3,S} {5,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1287,17 +1178,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1305,26 +1192,26 @@ reactant1 = """ HO2CHO -1 C 0 {2,D} {3,S} {5,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1332,17 +1219,13 @@ n = 0, Ea = (40150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1350,28 +1233,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1379,22 +1262,13 @@ n = 1.9, Ea = (2748.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -H+CO2+M = OCHO+M 7.500E+13 0.00 2.900E+04 0.0 0.0 0.0 - -***************************************************************************** -!**************************** CH2O REACTIONS ************************* * -***************************************************************************** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1402,28 +1276,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1431,17 +1305,13 @@ n = 0, Ea = (3080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1449,30 +1319,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1480,17 +1350,13 @@ n = 1.18, Ea = (-447, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1498,30 +1364,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1529,17 +1395,13 @@ n = 3, Ea = (52000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1547,45 +1409,46 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41100, 'cm^3/(mol*s)'), n=2.5, Ea=(10210, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41100, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10210, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1593,34 +1456,34 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1628,17 +1491,13 @@ n = 5.42, Ea = (998, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1646,28 +1505,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OCH2O2H -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {7,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1675,17 +1534,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1693,37 +1548,38 @@ reactant1 = """ OCH2O2H -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {7,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ HOCH2O2 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {7,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(300000000000.0, 's^-1'), n=0, Ea=(8600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (300000000000.0, 's^-1'), + n = 0, + Ea = (8600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1731,38 +1587,38 @@ reactant1 = """ HOCH2O2 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {7,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HOCH2O2H -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 O 0 2 {2,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1770,17 +1626,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1788,30 +1640,30 @@ reactant1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCH2O2H -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 O 0 2 {2,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1819,17 +1671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1837,28 +1685,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1866,19 +1714,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH3 REACTIONS ************************* * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1886,30 +1728,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -1917,17 +1759,13 @@ n = -1.57, Ea = (29230, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1935,43 +1773,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.351, 'cm^3/(mol*s)'), n=3.524, Ea=(7380, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.351, 'cm^3/(mol*s)'), + n = 3.524, + Ea = (7380, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1979,32 +1818,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2012,17 +1851,13 @@ n = 0.76, Ea = (-2325, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2030,30 +1865,30 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2061,17 +1896,13 @@ n = 1.97, Ea = (11210, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2079,30 +1910,30 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2110,17 +1941,13 @@ n = 0.5, Ea = (10290, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2128,32 +1955,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2161,17 +1988,13 @@ n = 1.96, Ea = (2639, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2179,32 +2002,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2212,17 +2035,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2230,34 +2049,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2265,17 +2084,13 @@ n = 0, Ea = (18580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2283,51 +2098,52 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(14.4, 'cm^3/(mol*s)'), n=3.1, Ea=(6935, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (14.4, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (6935, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2335,36 +2151,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2372,19 +2188,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH3O REACTIONS ************************* * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2392,30 +2202,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2423,17 +2233,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2441,38 +2247,38 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2480,17 +2286,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2498,40 +2300,40 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2539,17 +2341,13 @@ n = 0, Ea = (18480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2557,42 +2355,42 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2600,17 +2398,13 @@ n = 0, Ea = (13710, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2618,38 +2412,38 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2657,17 +2451,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2675,36 +2465,36 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2712,17 +2502,13 @@ n = 0, Ea = (-1570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2730,46 +2516,46 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2777,17 +2563,13 @@ n = -1.61, Ea = (-1051, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2795,46 +2577,46 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2842,17 +2624,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2860,32 +2638,32 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2893,17 +2671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2911,32 +2685,32 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2944,17 +2718,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2962,34 +2732,34 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2997,17 +2767,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3015,28 +2781,28 @@ reactant1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3044,17 +2810,13 @@ n = 0, Ea = (42300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3062,30 +2824,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3093,22 +2855,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH2OH REACTIONS ************************* * -***************************************************************************** - -CH2OH+M = CH2O+H+M 1.000E+14 0.00 2.510E+04 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3116,30 +2869,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3147,17 +2900,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3165,30 +2914,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3196,17 +2945,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3214,32 +2959,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3247,17 +2992,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3265,32 +3006,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3309,17 +3050,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3327,34 +3064,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3362,17 +3099,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3380,34 +3113,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3415,17 +3148,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3433,34 +3162,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3468,17 +3197,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3486,38 +3211,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3525,17 +3250,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3543,38 +3264,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3582,17 +3303,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3600,34 +3317,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3635,17 +3352,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3653,30 +3366,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3684,22 +3397,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH3O REACTIONS ************************* * -***************************************************************************** - -CH3O+M = CH2O+H+M 8.300E+17 -1.20 1.550E+04 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3707,30 +3411,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3738,17 +3442,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3756,32 +3456,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3789,17 +3489,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3807,32 +3503,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3851,17 +3547,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3869,34 +3561,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3904,17 +3596,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3922,32 +3610,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3955,17 +3643,13 @@ n = 0, Ea = (11800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3973,34 +3657,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4008,17 +3692,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4026,38 +3706,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4065,17 +3745,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4083,32 +3759,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4116,19 +3792,13 @@ n = 0, Ea = (6095, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH3OH REACTIONS ************************* * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4136,32 +3806,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4169,17 +3839,13 @@ n = 0, Ea = (6095, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4187,45 +3853,46 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(388000, 'cm^3/(mol*s)'), n=2.5, Ea=(3080, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (388000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (3080, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4233,34 +3900,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4268,17 +3935,13 @@ n = 2.1, Ea = (496.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4286,34 +3949,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4321,17 +3984,13 @@ n = 1.8, Ea = (-596, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4339,34 +3998,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4374,17 +4033,13 @@ n = 0, Ea = (44900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4392,49 +4047,50 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9635, 'cm^3/(mol*s)'), n=2.9, Ea=(13110, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9635, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (13110, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4442,36 +4098,36 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4479,17 +4135,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4497,51 +4149,52 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(31.9, 'cm^3/(mol*s)'), n=3.17, Ea=(7172, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (31.9, 'cm^3/(mol*s)'), + n = 3.17, + Ea = (7172, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4549,40 +4202,40 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4590,17 +4243,13 @@ n = 0, Ea = (4060, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4608,34 +4257,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4643,17 +4292,13 @@ n = 0.1, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4661,47 +4306,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2460000.0, 'cm^3/(mol*s)'), n=2, Ea=(8270, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2460000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (8270, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4709,34 +4355,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4744,17 +4390,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4762,30 +4404,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4793,17 +4435,13 @@ n = 1.6, Ea = (5420, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4811,30 +4449,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4842,17 +4480,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4860,32 +4494,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4893,17 +4527,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4911,32 +4541,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4944,17 +4574,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4962,30 +4588,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4993,17 +4619,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5011,26 +4633,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5038,19 +4660,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH/CH2/CH2(S) REACTIONS ****************** * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5058,28 +4674,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5087,17 +4703,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5105,41 +4717,42 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(7230, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (500000, 'cm^3/(mol*s)'), + n = 2, + Ea = (7230, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5147,28 +4760,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5176,17 +4789,13 @@ n = 0, Ea = (1500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5194,30 +4803,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5225,17 +4834,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5243,30 +4848,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5274,17 +4879,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5292,30 +4893,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5323,17 +4924,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5341,28 +4938,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5370,17 +4967,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5388,30 +4981,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5419,17 +5012,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5437,26 +5026,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5464,18 +5053,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2(S)+AR = CH2+AR 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 -!CH2(S)+H = CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5483,26 +5067,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5510,17 +5094,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5528,28 +5108,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5557,17 +5137,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5575,28 +5151,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5604,17 +5180,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5622,32 +5194,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5655,17 +5227,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5673,28 +5241,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5702,17 +5270,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5720,30 +5284,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5751,17 +5315,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5769,26 +5329,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5796,17 +5356,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5814,26 +5370,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -5847,17 +5403,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5865,28 +5417,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5894,17 +5446,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5912,26 +5460,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -5939,17 +5487,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5957,24 +5501,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ -C(T) -1 C 4T +C +1 C 4V 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5982,17 +5526,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6000,24 +5540,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6025,17 +5565,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6043,26 +5579,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6070,17 +5606,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6088,28 +5620,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6117,17 +5649,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6135,28 +5663,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6164,17 +5692,13 @@ n = 0, Ea = (685, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6182,26 +5706,26 @@ reactant1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6209,19 +5733,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** Formic Acid REACTIONS ****************** * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6229,26 +5747,26 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6256,17 +5774,13 @@ n = -1.11, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6274,38 +5788,38 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.593e+18, 's^-1'), n=-0.46, Ea=(108300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.593e+18, 's^-1'), + n = -0.46, + Ea = (108300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" -HCOOH+M = CO+H2O+M 2.300E+13 0.00 5.000E+04 0.0 0.0 0.0 -HCOOH+M = CO2+H2+M 1.500E+16 0.00 5.700E+04 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6313,36 +5827,36 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6350,17 +5864,13 @@ n = 2.06, Ea = (916, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6368,36 +5878,36 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6405,17 +5915,13 @@ n = 1.51, Ea = (-962, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6423,34 +5929,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6458,17 +5964,13 @@ n = 2.1, Ea = (4868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6476,34 +5978,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6511,17 +6013,13 @@ n = -0.35, Ea = (2988, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6529,53 +6027,54 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 5.8, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6583,38 +6082,38 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6622,17 +6121,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6640,34 +6135,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6675,17 +6170,13 @@ n = -1.9, Ea = (2975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6693,18 +6184,18 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -6714,22 +6205,14 @@ Ea = (104380, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG from Glarborg - - -C0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6737,18 +6220,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6758,18 +6241,14 @@ Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6777,34 +6256,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.714e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.75}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, '[C]=O': 1.9, '[Ar]': 0.75}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6812,36 +6287,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(3.8e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.38, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.38}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.38, '[C]=O': 1.9, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6849,20 +6320,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -6881,18 +6352,14 @@ alpha = 0.8, T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 1.9, '[O][O]': 0.78, 'C(=O)=O': 3.8, 'O': 11.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 1.9, '[O][O]': 0.78, 'O=C=O': 3.8, 'O': 11.0}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MAIN BATH GAS IS N2 (COMMENT THIS REACTION OTHERWISE) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6900,22 +6367,22 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -6934,22 +6401,14 @@ alpha = 0.5, T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.64, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.64}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.64, '[C]=O': 1.9, '[Ar]': 0.64}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MAIN BATH GAS IS AR OR HE (COMMENT THIS REACTION OTHERWISE) -H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 0.0 0.0 0.0 -LOW/9.042E+19 -1.50 4.922E+02/ -TROE/0.5 1E-30 1E+30/ -H2/3.0/ H2O/16/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6957,20 +6416,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Lindemann( @@ -6986,18 +6445,14 @@ Ea = (4191, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.87}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.87}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C1 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7005,20 +6460,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -7028,18 +6483,14 @@ Ea = (14874, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 6.0}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 6.0}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7047,22 +6498,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -7072,18 +6523,14 @@ Ea = (99900, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7091,38 +6538,34 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(3.1e+45, 'cm^3/(mol*s)'), n=-8, Ea=(97510, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7130,30 +6573,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7172,18 +6615,14 @@ T3 = (570, 'K'), T1 = (1e-10, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7191,24 +6630,24 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -7228,18 +6667,14 @@ T3 = (74, 'K'), T1 = (2941, 'K'), T2 = (6964, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7247,26 +6682,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7286,18 +6721,14 @@ T3 = (195, 'K'), T1 = (5900, 'K'), T2 = (6394, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7305,26 +6736,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7344,18 +6775,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7363,26 +6790,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7402,18 +6829,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7421,26 +6844,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7460,18 +6883,14 @@ T3 = (208, 'K'), T1 = (3922, 'K'), T2 = (10180, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7479,22 +6898,22 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -7509,18 +6928,14 @@ T3 = (78, 'K'), T1 = (1995, 'K'), T2 = (5590, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7528,24 +6943,24 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -7565,18 +6980,14 @@ T3 = (275, 'K'), T1 = (1226, 'K'), T2 = (5185, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7584,16 +6995,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -7603,18 +7014,14 @@ Ea = (600, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[C]=O': 0.0, 'C(=O)=O': 0.0, 'O': 0.0, '[Ar]': 0.0}, + efficiencies = {'[C]=O': 0.0, 'O=C=O': 0.0, 'O': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7622,22 +7029,22 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -7648,17 +7055,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7666,24 +7069,24 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -7694,17 +7097,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7712,24 +7111,24 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -7740,17 +7139,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7758,24 +7153,24 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -7786,17 +7181,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7804,39 +7195,35 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.5e+16, 'cm^3/(mol*s)'), n=0, Ea=(57000, 'cal/mol'), T0=(1, 'K')), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Dooley/methylformate.py b/input/kinetics/libraries/Dooley/methylformate.py index a942de8505..295fe0d9d3 100644 --- a/input/kinetics/libraries/Dooley/methylformate.py +++ b/input/kinetics/libraries/Dooley/methylformate.py @@ -6,31 +6,29 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38,28 +36,13 @@ n = -0.406, Ea = (16599, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Complete Dryer / Curran mechanism for C1-C3 chemistry -CFG - - - - -Dryer - -**************************************************************************** -H2/O2 MECHANISM OF LI ET AL. IJCK 36:565 (2004) * -***************************************************************************** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67,37 +50,38 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(50800, 'cm^3/(mol*s)'), n=2.67, Ea=(6290, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (50800, 'cm^3/(mol*s)'), + n = 2.67, + Ea = (6290, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -105,26 +89,26 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -132,17 +116,13 @@ n = 1.51, Ea = (3430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -150,26 +130,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -177,17 +157,13 @@ n = 2.02, Ea = (13400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -195,26 +171,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -222,18 +198,13 @@ n = 0, Ea = (823, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -H2+AR = H+H+AR 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 -H2+HE = H+H+HE 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -241,26 +212,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -268,17 +239,13 @@ n = 0, Ea = (295, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -286,26 +253,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -313,17 +280,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -331,28 +294,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -360,17 +323,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -378,30 +337,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -420,17 +379,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -438,28 +393,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -467,17 +422,13 @@ n = 0, Ea = (3970, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -485,28 +436,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -514,17 +465,13 @@ n = 0, Ea = (7950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -532,41 +479,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9550000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9550000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -574,30 +522,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -616,17 +564,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -634,26 +578,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -661,19 +605,13 @@ n = 0, Ea = (47700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -//!**************************** CO/HCO REACTIONS ************************* * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -681,28 +619,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -710,17 +648,13 @@ n = 0, Ea = (23000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -728,26 +662,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -755,17 +689,13 @@ n = 1.89, Ea = (-1158.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -773,28 +703,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -802,17 +732,13 @@ n = 0, Ea = (410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -820,26 +746,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -847,17 +773,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -865,26 +787,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -892,17 +814,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -910,28 +828,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -939,17 +857,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -957,26 +871,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -984,17 +898,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1002,34 +912,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1037,17 +947,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1055,32 +961,32 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1088,17 +994,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1106,34 +1008,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1141,17 +1043,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1159,30 +1057,30 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1190,17 +1088,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1208,24 +1102,24 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1233,17 +1127,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1251,36 +1141,36 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1288,17 +1178,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1306,26 +1192,26 @@ reactant1 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1333,17 +1219,13 @@ n = 0, Ea = (40150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1351,28 +1233,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1380,22 +1262,13 @@ n = 1.9, Ea = (2748.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -H+CO2+M = OCHO+M 7.500E+13 0.00 2.900E+04 0.0 0.0 0.0 - -***************************************************************************** -!**************************** CH2O REACTIONS ************************* * -***************************************************************************** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1403,28 +1276,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1432,17 +1305,13 @@ n = 0, Ea = (3080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1450,30 +1319,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1481,17 +1350,13 @@ n = 1.18, Ea = (-447, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1499,30 +1364,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1530,17 +1395,13 @@ n = 3, Ea = (52000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1548,45 +1409,46 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41100, 'cm^3/(mol*s)'), n=2.5, Ea=(10210, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41100, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10210, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1594,34 +1456,34 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1629,17 +1491,13 @@ n = 5.42, Ea = (998, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1647,28 +1505,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OCH2O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 O 1 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1676,17 +1534,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1694,37 +1548,38 @@ reactant1 = """ OCH2O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 O 1 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ HOCH2O2 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {7,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(300000000000.0, 's^-1'), n=0, Ea=(8600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (300000000000.0, 's^-1'), + n = 0, + Ea = (8600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1732,38 +1587,38 @@ reactant1 = """ HOCH2O2 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {7,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HOCH2O2H -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 O 0 2 {2,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1771,17 +1626,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1789,30 +1640,30 @@ reactant1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCH2O2H -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 O 0 2 {2,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1820,17 +1671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1838,28 +1685,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1867,19 +1714,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH3 REACTIONS ************************* * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1887,30 +1728,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -1918,17 +1759,13 @@ n = -1.57, Ea = (29230, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1936,43 +1773,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.351, 'cm^3/(mol*s)'), n=3.524, Ea=(7380, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.351, 'cm^3/(mol*s)'), + n = 3.524, + Ea = (7380, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1980,32 +1818,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2013,17 +1851,13 @@ n = 0.76, Ea = (-2325, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2031,30 +1865,30 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2062,17 +1896,13 @@ n = 1.97, Ea = (11210, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2080,30 +1910,30 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2111,17 +1941,13 @@ n = 0.5, Ea = (10290, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2129,32 +1955,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2162,17 +1988,13 @@ n = 1.96, Ea = (2639, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2180,32 +2002,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2213,17 +2035,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2231,34 +2049,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2266,17 +2084,13 @@ n = 0, Ea = (18580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2284,51 +2098,52 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(14.4, 'cm^3/(mol*s)'), n=3.1, Ea=(6935, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (14.4, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (6935, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2336,36 +2151,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2373,19 +2188,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH3O REACTIONS ************************* * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2393,30 +2202,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2424,17 +2233,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2442,38 +2247,38 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2481,17 +2286,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2499,40 +2300,40 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2540,17 +2341,13 @@ n = 0, Ea = (18480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2558,42 +2355,42 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2601,17 +2398,13 @@ n = 0, Ea = (13710, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2619,38 +2412,38 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2658,17 +2451,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2676,36 +2465,36 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2713,17 +2502,13 @@ n = 0, Ea = (-1570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2731,46 +2516,46 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2778,17 +2563,13 @@ n = -1.61, Ea = (-1051, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2796,46 +2577,46 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2843,17 +2624,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2861,32 +2638,32 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2894,17 +2671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2912,32 +2685,32 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2945,17 +2718,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2963,34 +2732,34 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2998,17 +2767,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3016,28 +2781,28 @@ reactant1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3045,17 +2810,13 @@ n = 0, Ea = (42300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3063,30 +2824,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3094,22 +2855,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH2OH REACTIONS ************************* * -***************************************************************************** - -CH2OH+M = CH2O+H+M 1.000E+14 0.00 2.510E+04 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3117,30 +2869,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3148,17 +2900,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3166,30 +2914,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3197,17 +2945,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3215,32 +2959,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3248,17 +2992,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3266,32 +3006,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3310,17 +3050,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3328,34 +3064,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3363,17 +3099,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3381,34 +3113,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3416,17 +3148,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3434,34 +3162,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3469,17 +3197,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3487,38 +3211,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3526,17 +3250,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3544,38 +3264,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3583,17 +3303,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3601,34 +3317,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3636,17 +3352,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3654,30 +3366,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3685,22 +3397,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH3O REACTIONS ************************* * -***************************************************************************** - -CH3O+M = CH2O+H+M 8.300E+17 -1.20 1.550E+04 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3708,30 +3411,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3739,17 +3442,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3757,32 +3456,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3790,17 +3489,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3808,32 +3503,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3852,17 +3547,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3870,34 +3561,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3905,17 +3596,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3923,32 +3610,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3956,17 +3643,13 @@ n = 0, Ea = (11800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3974,34 +3657,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4009,17 +3692,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4027,38 +3706,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4066,17 +3745,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4084,32 +3759,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4117,19 +3792,13 @@ n = 0, Ea = (6095, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH3OH REACTIONS ************************* * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4137,32 +3806,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4170,17 +3839,13 @@ n = 0, Ea = (6095, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4188,45 +3853,46 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(388000, 'cm^3/(mol*s)'), n=2.5, Ea=(3080, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (388000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (3080, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4234,34 +3900,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4269,17 +3935,13 @@ n = 2.1, Ea = (496.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4287,34 +3949,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4322,17 +3984,13 @@ n = 1.8, Ea = (-596, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4340,34 +3998,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4375,17 +4033,13 @@ n = 0, Ea = (44900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4393,49 +4047,50 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9635, 'cm^3/(mol*s)'), n=2.9, Ea=(13110, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9635, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (13110, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4443,36 +4098,36 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4480,17 +4135,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4498,51 +4149,52 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(31.9, 'cm^3/(mol*s)'), n=3.17, Ea=(7172, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (31.9, 'cm^3/(mol*s)'), + n = 3.17, + Ea = (7172, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4550,40 +4202,40 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4591,17 +4243,13 @@ n = 0, Ea = (4060, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4609,34 +4257,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4644,17 +4292,13 @@ n = 0.1, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4662,47 +4306,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2460000.0, 'cm^3/(mol*s)'), n=2, Ea=(8270, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2460000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (8270, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4710,34 +4355,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4745,17 +4390,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4763,30 +4404,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4794,17 +4435,13 @@ n = 1.6, Ea = (5420, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4812,30 +4449,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4843,17 +4480,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4861,32 +4494,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4894,17 +4527,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4912,32 +4541,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4945,17 +4574,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4963,30 +4588,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4994,17 +4619,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5012,26 +4633,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5039,19 +4660,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** CH/CH2/CH2(S) REACTIONS ****************** * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5059,28 +4674,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5088,17 +4703,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5106,41 +4717,42 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(7230, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (500000, 'cm^3/(mol*s)'), + n = 2, + Ea = (7230, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5148,28 +4760,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5177,17 +4789,13 @@ n = 0, Ea = (1500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5195,30 +4803,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5226,17 +4834,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5244,30 +4848,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5275,17 +4879,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5293,30 +4893,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5324,17 +4924,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5342,28 +4938,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5371,17 +4967,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5389,30 +4981,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5420,17 +5012,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5438,26 +5026,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5465,18 +5053,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2(S)+AR = CH2+AR 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 -!CH2(S)+H = CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5484,26 +5067,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5511,17 +5094,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5529,28 +5108,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5558,17 +5137,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5576,28 +5151,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5605,17 +5180,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5623,32 +5194,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5656,17 +5227,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5674,28 +5241,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5703,17 +5270,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5721,30 +5284,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5752,17 +5315,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5770,26 +5329,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5797,17 +5356,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5815,26 +5370,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -5848,17 +5403,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5866,28 +5417,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5895,17 +5446,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5913,26 +5460,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -5940,17 +5487,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5958,24 +5501,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ -C(T) -1 C 4T +C +1 C 4V 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5983,17 +5526,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6001,24 +5540,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6026,17 +5565,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6044,26 +5579,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6071,17 +5606,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6089,28 +5620,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6118,17 +5649,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6136,28 +5663,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6165,17 +5692,13 @@ n = 0, Ea = (685, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6183,26 +5706,26 @@ reactant1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6210,19 +5733,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!**************************** Formic Acid REACTIONS ****************** * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6230,26 +5747,26 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6257,17 +5774,13 @@ n = -1.11, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6275,38 +5788,38 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.593e+18, 's^-1'), n=-0.46, Ea=(108300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.593e+18, 's^-1'), + n = -0.46, + Ea = (108300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -HCOOH+M = CO+H2O+M 2.300E+13 0.00 5.000E+04 0.0 0.0 0.0 -HCOOH+M = CO2+H2+M 1.500E+16 0.00 5.700E+04 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6314,36 +5827,36 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6351,17 +5864,13 @@ n = 2.06, Ea = (916, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6369,36 +5878,36 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6406,17 +5915,13 @@ n = 1.51, Ea = (-962, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6424,34 +5929,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6459,17 +5964,13 @@ n = 2.1, Ea = (4868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6477,34 +5978,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6512,17 +6013,13 @@ n = -0.35, Ea = (2988, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6530,53 +6027,54 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 5.8, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6584,38 +6082,38 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6623,17 +6121,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6641,34 +6135,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6676,17 +6170,13 @@ n = -1.9, Ea = (2975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6694,36 +6184,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6731,19 +6221,13 @@ n = 1.9, Ea = (7530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -!************************** C2H6 REACTIONS ****************** * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6751,36 +6235,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6788,17 +6272,13 @@ n = 2.4, Ea = (5830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6806,38 +6286,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6845,17 +6325,13 @@ n = 1.9, Ea = (950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6863,38 +6339,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6902,17 +6378,13 @@ n = 0, Ea = (51870, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6920,55 +6392,56 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.51e-07, 'cm^3/(mol*s)'), n=6, Ea=(6047, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.51e-07, 'cm^3/(mol*s)'), + n = 6, + Ea = (6047, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6976,53 +6449,54 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(34.6, 'cm^3/(mol*s)'), n=3.61, Ea=(16920, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (34.6, 'cm^3/(mol*s)'), + n = 3.61, + Ea = (16920, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7030,59 +6504,60 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19.4, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19.4, 'cm^3/(mol*s)'), + n = 3.64, + Ea = (17100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7090,44 +6565,44 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7135,17 +6610,13 @@ n = 0, Ea = (7090, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7153,38 +6624,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7192,17 +6663,13 @@ n = 0, Ea = (-260, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7210,40 +6677,40 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7251,17 +6718,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7269,34 +6732,34 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7304,17 +6767,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7322,40 +6781,40 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7363,17 +6822,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7381,42 +6836,42 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7424,17 +6879,13 @@ n = 0, Ea = (71530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7442,53 +6893,54 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(11800, 'cm^3/(mol*s)'), n=2.45, Ea=(-2921, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (11800, 'cm^3/(mol*s)'), + n = 2.45, + Ea = (-2921, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7496,34 +6948,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7531,17 +6983,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7549,34 +6997,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7584,17 +7032,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7602,38 +7046,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7641,17 +7085,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7659,44 +7099,44 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7704,17 +7144,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7722,38 +7158,38 @@ reactant1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7761,17 +7197,13 @@ n = 0, Ea = (1097, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7779,30 +7211,30 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7810,22 +7242,13 @@ n = 0, Ea = (6400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM CURRAN ESTIMATE -CH3+CH2O = C2H5O 3.000E+11 0.00 6.336E+03 0.0 0.0 0.0 -!HEALY ET AL C&F, 155: 45//!1 461 (2008) -!FROM CURRAN ESTIMATE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7833,32 +7256,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7866,20 +7289,13 @@ n = -13.82, Ea = (14620, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7887,44 +7303,44 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7932,18 +7348,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7951,46 +7362,46 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7998,19 +7409,13 @@ n = 0, Ea = (18480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BASED ON CH4+CH3O2 -!FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8018,48 +7423,48 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8067,18 +7472,13 @@ n = 0, Ea = (13710, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -! TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8086,42 +7486,42 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8129,18 +7529,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -! TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8148,66 +7543,66 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.6, 'cm^3/(mol*s)'), + n = 3.76, + Ea = (17200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8215,34 +7610,34 @@ reactant1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8250,18 +7645,13 @@ n = 0, Ea = (42300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8269,32 +7659,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8302,20 +7692,13 @@ n = -11.5, Ea = (14600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8323,36 +7706,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -8366,26 +7749,13 @@ ), Arrhenius(A=(0.4, 'cm^3/(mol*s)'), n=3.88, Ea=(13620, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM - -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8393,36 +7763,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8430,20 +7800,13 @@ n = -0.31, Ea = (6150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8451,52 +7814,50 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(826.5, 'cm^3/(mol*s)'), n=2.41, Ea=(5285, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (826.5, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5285, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8504,44 +7865,42 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.203e+36, 's^-1'), n=-8.13, Ea=(27020, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.203e+36, 's^-1'), + n = -8.13, + Ea = (27020, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8549,48 +7908,46 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.52e+41, 's^-1'), n=-10.2, Ea=(43710, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.52e+41, 's^-1'), + n = -10.2, + Ea = (43710, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8598,48 +7955,46 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.815e+38, 's^-1'), n=-8.45, Ea=(37890, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.815e+38, 's^-1'), + n = -8.45, + Ea = (37890, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8647,48 +8002,46 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4e+43, 's^-1'), n=-10.46, Ea=(45580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4e+43, 's^-1'), + n = -10.46, + Ea = (45580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8696,48 +8049,46 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.848e+30, 's^-1'), n=-6.08, Ea=(20660, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.848e+30, 's^-1'), + n = -6.08, + Ea = (20660, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8745,48 +8096,46 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.98e+34, 's^-1'), n=-7.25, Ea=(23250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.98e+34, 's^-1'), + n = -7.25, + Ea = (23250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8794,48 +8143,46 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.188e+34, 's^-1'), n=-9.02, Ea=(29210, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.188e+34, 's^-1'), + n = -9.02, + Ea = (29210, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -!J. PHYS. CHEM. A. 2003 107:4415-4427. -!AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8843,42 +8190,42 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(36300000000000.0, 's^-1'), n=0, Ea=(57200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (36300000000000.0, 's^-1'), + n = 0, + Ea = (57200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM LIFSHITZ ET AL. 1983 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8886,38 +8233,38 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(7407000000000.0, 's^-1'), n=0, Ea=(53800, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7407000000000.0, 's^-1'), + n = 0, + Ea = (53800, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8925,36 +8272,36 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8962,18 +8309,13 @@ n = 0, Ea = (3610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BALDWIN ET AL. 1984. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8981,34 +8323,34 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9016,18 +8358,13 @@ n = 0, Ea = (9680, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BALDWIN ET AL. 1984. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9035,38 +8372,38 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9074,18 +8411,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM CURRAN, ANALOGY TO ETHENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9093,44 +8425,44 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9138,18 +8470,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM CURRAN, ANALOGY TO ETHENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9157,50 +8484,50 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9208,18 +8535,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM CURRAN, ANALOGY TO ETHENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9227,40 +8549,40 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9268,19 +8590,13 @@ n = 0, Ea = (11830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BALDWIN, KEEN AND WALKER, -!J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9288,42 +8604,42 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9331,17 +8647,13 @@ n = 0, Ea = (6750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9349,22 +8661,22 @@ reactant1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9372,19 +8684,13 @@ n = 0, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BALDWIN, KEEN AND WALKER, -!J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9392,22 +8698,22 @@ reactant1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9415,19 +8721,13 @@ n = 0, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BALDWIN, KEEN AND WALKER, -!J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9435,28 +8735,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9464,18 +8764,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9483,34 +8778,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9518,18 +8813,13 @@ n = 0, Ea = (3110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM WHYSTOCK ET AL. 1976. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9537,34 +8827,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9572,18 +8862,13 @@ n = 0, Ea = (1868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9591,36 +8876,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9628,18 +8913,13 @@ n = 1.8, Ea = (1300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM TAYLOR ET AL. 1996. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9647,36 +8927,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9684,18 +8964,13 @@ n = 0, Ea = (39150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9703,54 +8978,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1760, 'cm^3/(mol*s)'), n=2.79, Ea=(4950, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1760, 'cm^3/(mol*s)'), + n = 2.79, + Ea = (4950, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9758,38 +9033,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9797,18 +9072,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9816,44 +9086,44 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9861,18 +9131,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9880,48 +9145,48 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9929,19 +9194,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. -!ANALOGY TO CH3CHO+CH3O2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9949,36 +9208,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9986,21 +9245,13 @@ n = -1.08, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!WKM!REACTION AND RATE TAKEN FROM NUIG BUT NAMING SCHEME CHANGED -!HOCHO CHANGED TO HCOOH -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM TAYLOR ET AL. 1996. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10008,50 +9259,50 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(172000, 'cm^3/(mol*s)'), n=2.4, Ea=(815, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (172000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (815, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM TAYLOR ET AL. 1996. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10059,32 +9310,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10092,19 +9343,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10112,32 +9357,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10145,19 +9390,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10165,38 +9404,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10204,19 +9443,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10224,30 +9457,30 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10255,17 +9488,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10273,40 +9502,40 @@ reactant1 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10314,17 +9543,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10332,42 +9557,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10375,17 +9600,13 @@ n = 0, Ea = (9936, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10393,44 +9614,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10438,17 +9659,13 @@ n = 0, Ea = (18480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10456,42 +9673,42 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10499,19 +9716,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -!ANALOGY WITH CH3O2 + CH2O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10519,50 +9730,50 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10570,19 +9781,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM CURRAN -!ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10590,32 +9795,32 @@ reactant1 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, product1 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10623,20 +9828,13 @@ n = 0, Ea = (40150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!REV/ 1.450E+12 0.04 9.460E+03 / -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SAHETCHIAN ET AL. 1992 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10644,26 +9842,26 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10671,19 +9869,13 @@ n = 0, Ea = (12300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!REV/ 3.618E+07 1.76 1.338E+03 / -!HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10691,38 +9883,38 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10730,18 +9922,13 @@ n = 0, Ea = (4200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10749,30 +9936,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10780,18 +9967,13 @@ n = 0, Ea = (3400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM WARNATZ, J., UNPUBLISHED + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10799,30 +9981,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10830,17 +10012,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10848,30 +10026,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10879,17 +10057,13 @@ n = 0, Ea = (1350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10897,30 +10071,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10928,17 +10102,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10946,32 +10116,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10979,17 +10149,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10997,32 +10163,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11030,17 +10196,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11048,34 +10210,34 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11083,17 +10245,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11101,34 +10259,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11136,17 +10294,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11154,28 +10308,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11183,17 +10337,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11201,32 +10351,32 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11234,17 +10384,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11252,34 +10398,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11287,18 +10433,13 @@ n = 0, Ea = (850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM HIDAKA ?? + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11306,30 +10447,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11337,18 +10478,13 @@ n = 0, Ea = (-515, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SMITH ET AL., GRI MECH 2.11 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11356,30 +10492,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11387,18 +10523,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SMITH ET AL., GRI MECH 2.11 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11406,32 +10537,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11439,19 +10570,13 @@ n = 1.93, Ea = (12950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM KNYAZEV,V.D.; BENCSURA,A.; STOLIAROV,S.I.; SLAGLE,I.R. -!J. PHYS. CHEM. 100, 11346-1135 (1996) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11459,32 +10584,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11492,18 +10617,13 @@ n = 1.88, Ea = (183, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BAULCH ET AL. 2005 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11511,32 +10631,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -11544,18 +10664,13 @@ n = 1.88, Ea = (183, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BAULCH ET AL. 2005 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11563,47 +10678,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1800000.0, 'cm^3/(mol*s)'), n=2, Ea=(2500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!FROM LI DME PAPER + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11611,52 +10727,52 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6.62, 'cm^3/(mol*s)'), n=3.7, Ea=(9500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6.62, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (9500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM TSANG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11664,34 +10780,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11699,17 +10815,13 @@ n = 0, Ea = (58200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11717,40 +10829,40 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11758,18 +10870,13 @@ n = 0, Ea = (6750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11777,42 +10884,42 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11820,19 +10927,13 @@ n = 0, Ea = (17190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 -!ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11840,48 +10941,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11889,19 +10990,13 @@ n = 0, Ea = (17190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 -!ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11909,46 +11004,46 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11956,17 +11051,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11974,42 +11065,42 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12017,17 +11108,13 @@ n = 0, Ea = (17110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12035,48 +11122,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12084,17 +11171,13 @@ n = 0, Ea = (17110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12102,36 +11185,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12139,17 +11222,13 @@ n = 0, Ea = (17190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12157,32 +11236,32 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12190,18 +11269,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12209,32 +11283,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12242,19 +11316,13 @@ n = -1.39, Ea = (1015, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2H2 chemistry -!WKM -!FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12262,32 +11330,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12295,18 +11363,13 @@ n = 1.61, Ea = (-384, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!WKM -!FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12314,32 +11377,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12347,18 +11410,13 @@ n = 0.29, Ea = (11, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!WKM -! WANG ET AL. EASTERN ESTATES MEETING COMBUSTION INSTITUTE, PAPER 129 (1999) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12366,36 +11424,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12403,17 +11461,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12421,30 +11475,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12452,18 +11506,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12471,32 +11520,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12504,18 +11553,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12523,30 +11567,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12554,17 +11598,13 @@ n = 1.5, Ea = (30100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12572,28 +11612,28 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12601,18 +11641,13 @@ n = -1.4, Ea = (28950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12620,42 +11655,42 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(6940000.0, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6940000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12663,28 +11698,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12692,18 +11727,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12711,30 +11741,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12742,17 +11772,13 @@ n = 2, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12760,30 +11786,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12791,17 +11817,13 @@ n = 0, Ea = (12000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12809,44 +11831,44 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.000483, 'cm^3/(mol*s)'), n=4, Ea=(-2000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.000483, 'cm^3/(mol*s)'), + n = 4, + Ea = (-2000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12854,44 +11876,44 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(504000, 'cm^3/(mol*s)'), n=2.3, Ea=(13500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (504000, 'cm^3/(mol*s)'), + n = 2.3, + Ea = (13500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12899,30 +11921,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -12930,18 +11952,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SMITH ET AL., GRI MECH 2.11 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12949,40 +11966,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12990,17 +12007,13 @@ n = 0, Ea = (52800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13008,40 +12021,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13049,17 +12062,13 @@ n = 0, Ea = (50150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13067,40 +12076,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13108,19 +12117,13 @@ n = 0.27, Ea = (600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13128,40 +12131,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13169,19 +12172,13 @@ n = 0.15, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13189,40 +12186,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13230,19 +12227,13 @@ n = 0.3, Ea = (1634, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13250,38 +12241,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13289,19 +12280,13 @@ n = 1.8, Ea = (5098, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13309,38 +12294,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13348,19 +12333,13 @@ n = 1.65, Ea = (2827, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13368,38 +12347,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13407,19 +12386,13 @@ n = 1.6, Ea = (3038, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13427,57 +12400,56 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12300, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12300, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13485,57 +12457,56 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13543,42 +12514,42 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13586,19 +12557,13 @@ n = 0, Ea = (24000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13606,64 +12571,62 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12300, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12300, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 -!ANOLOGY TO C2H5OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13671,64 +12634,62 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 -!ANOLOGY TO C2H5OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13736,48 +12697,48 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13785,20 +12746,13 @@ n = 0, Ea = (24000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM NICK MARINOV -!IJCK 31: 183 220, 1999 -!ANOLOGY TO C2H5OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13806,38 +12760,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13845,17 +12799,13 @@ n = 1.7, Ea = (5459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13863,38 +12813,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13902,17 +12852,13 @@ n = 1.85, Ea = (1824, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13920,38 +12866,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13959,17 +12905,13 @@ n = 2, Ea = (4448, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13977,57 +12919,58 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(133, 'cm^3/(mol*s)'), n=3.18, Ea=(9362, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (133, 'cm^3/(mol*s)'), + n = 3.18, + Ea = (9362, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14035,57 +12978,58 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(444, 'cm^3/(mol*s)'), n=2.9, Ea=(7690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (444, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (7690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14093,57 +13037,58 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(134, 'cm^3/(mol*s)'), n=2.92, Ea=(7452, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (134, 'cm^3/(mol*s)'), + n = 2.92, + Ea = (7452, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14151,50 +13096,50 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14202,19 +13147,13 @@ n = 0, Ea = (13400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM CURRAN ESTIMATE -!1/2 OF C4H10+C2H5 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14222,50 +13161,50 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14273,18 +13212,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14292,30 +13226,30 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14323,18 +13257,13 @@ n = -2.84, Ea = (1240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14342,49 +13271,48 @@ reactant1 = """ O2C2H4OH -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {10,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e+16, 's^-1'), n=-1, Ea=(30000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e+16, 's^-1'), + n = -1, + Ea = (30000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE -!BASED ON C3H6OH+O2 REACTION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14392,51 +13320,52 @@ reactant1 = """ O2C2H4OH -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {10,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3125000000.0, 's^-1'), n=0, Ea=(18900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3125000000.0, 's^-1'), + n = 0, + Ea = (18900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14444,53 +13373,52 @@ reactant1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3810000.0, 'cm^3/(mol*s)'), n=2, Ea=(1641, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3810000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1641, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE -!ANALOGY TO CH2OH+O2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14498,57 +13426,56 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(125000, 'cm^3/(mol*s)'), n=2.48, Ea=(445, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (125000, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (445, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -END C2 CHEMISTRY -!HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14556,54 +13483,54 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(980000, 'cm^3/(mol*s)'), n=2.43, Ea=(5160, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (980000, 'cm^3/(mol*s)'), + n = 2.43, + Ea = (5160, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14611,40 +13538,40 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14652,18 +13579,13 @@ n = 0.21, Ea = (4890, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14671,46 +13593,46 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14718,17 +13640,13 @@ n = 0, Ea = (9784, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14736,48 +13654,48 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14785,18 +13703,13 @@ n = 0, Ea = (6460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14804,42 +13717,42 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14847,17 +13760,13 @@ n = 0, Ea = (48500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14865,44 +13774,44 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14910,18 +13819,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO ETHANE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14929,50 +13833,50 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14980,20 +13884,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!REV/ 6.397E+14 -0.75 1.383E+04 / -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO ETHANE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15001,32 +13898,32 @@ reactant1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15034,18 +13931,13 @@ n = 0, Ea = (31000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO PROPANE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15053,36 +13945,36 @@ reactant1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15090,17 +13982,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15108,60 +13996,60 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15169,18 +14057,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15188,48 +14071,48 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15237,18 +14120,13 @@ n = 0, Ea = (9000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15256,46 +14134,46 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, product1 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15303,18 +14181,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15322,51 +14195,52 @@ reactant1 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product1 = """ CH3COCH2O -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 C 0 {2,S} {5,S} {9,S} {10,S} -5 O 1 {4,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (43000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15374,34 +14248,34 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3COCH2O -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 C 0 {2,S} {5,S} {9,S} {10,S} -5 O 1 {4,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -15409,17 +14283,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15427,30 +14297,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15458,18 +14328,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15477,36 +14342,36 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15514,17 +14379,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15532,36 +14393,36 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15569,17 +14430,13 @@ n = 0, Ea = (1868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15587,36 +14444,36 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15624,17 +14481,13 @@ n = 0, Ea = (3500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!MARINOV ET AL. COMBUST SCI TECH 116:211 1996 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15642,40 +14495,40 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15683,17 +14536,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!MARINOV ET AL. COMBUST SCI TECH 116:211 1996 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15701,38 +14550,38 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15740,19 +14589,13 @@ n = 1.5, Ea = (-962, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM TAYLOR ET AL. 1996. -!ANALOGY WITH CH3CHO+OH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15760,38 +14603,38 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15799,17 +14642,13 @@ n = 0, Ea = (40700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15817,40 +14656,40 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15858,18 +14697,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BASED ON CH3CHO+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15877,42 +14711,42 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15920,18 +14754,13 @@ n = 1.78, Ea = (5911, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BASED ON CH3CHO+CH3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15939,44 +14768,44 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15984,18 +14813,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY WITH ACETALDEHYDE. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16003,44 +14827,44 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16048,18 +14872,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY WITH CH3CHO + CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16067,46 +14886,46 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16114,18 +14933,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BASED ON CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16133,28 +14947,28 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16162,18 +14976,13 @@ n = 0, Ea = (4810, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16181,36 +14990,36 @@ reactant1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16218,18 +15027,13 @@ n = -2.72, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. -!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16237,34 +15041,34 @@ reactant1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16272,17 +15076,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!MARINOV ET AL. COMBUST SCI TECH 116:211 1996 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16290,34 +15090,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16325,17 +15125,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16343,40 +15139,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16384,18 +15180,13 @@ n = 0, Ea = (4200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY WITH CH3CHO + H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16403,40 +15194,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16444,18 +15235,13 @@ n = 0, Ea = (1790, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY WITH CH3CHO + O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16463,42 +15249,42 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16506,18 +15292,13 @@ n = 0.76, Ea = (-340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16525,46 +15306,46 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16572,18 +15353,13 @@ n = 1.78, Ea = (5911, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16591,44 +15367,44 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16636,18 +15412,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY WITH CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16655,48 +15426,48 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16704,18 +15475,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY WITH CH3CHO + CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16723,50 +15489,50 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16774,18 +15540,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY WITH CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16793,52 +15554,52 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16846,18 +15607,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ACETALDEHYDE ANALOG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16865,54 +15621,54 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16920,18 +15676,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ACETALDEHYDE ANALOG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16939,56 +15690,56 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16996,18 +15747,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BASED ON CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17015,42 +15761,42 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17058,18 +15804,13 @@ n = 0, Ea = (40700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17077,54 +15818,54 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17132,18 +15873,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BASED ON CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17151,48 +15887,48 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17200,18 +15936,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17219,32 +15950,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17252,17 +15983,13 @@ n = 0, Ea = (4810, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17270,55 +15997,54 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(935000, 'cm^3/(mol*s)'), n=2.29, Ea=(-781, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (935000, 'cm^3/(mol*s)'), + n = 2.29, + Ea = (-781, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!WKM -!NEW DME RATE CONSTANTS FROM CURRAN. -!PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17326,52 +16052,52 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(36120, 'cm^3/(mol*s)'), n=2.88, Ea=(2996, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (36120, 'cm^3/(mol*s)'), + n = 2.88, + Ea = (2996, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!NEW DME RATE CONSTANTS FROM CURRAN. -!PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17379,38 +16105,38 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17418,18 +16144,13 @@ n = 1.36, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!NEW DME RATE CONSTANTS FROM CURRAN. -!PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17437,42 +16158,42 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17480,18 +16201,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!NEW DME RATE CONSTANTS FROM CURRAN. -!PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17499,48 +16215,48 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17548,18 +16264,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!NEW DME RATE CONSTANTS FROM CURRAN. -!PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17567,44 +16278,44 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17612,17 +16323,13 @@ n = 5.73, Ea = (5699, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17630,40 +16337,40 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17671,17 +16378,13 @@ n = 0, Ea = (44910, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17689,46 +16392,46 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17736,18 +16439,13 @@ n = 0, Ea = (4074, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17755,56 +16453,56 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17812,17 +16510,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17830,59 +16524,60 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(44250, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (44250, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17890,44 +16585,44 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17935,17 +16630,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17953,43 +16644,44 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(16000000000000.0, 's^-1'), n=0, Ea=(25500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (16000000000000.0, 's^-1'), + n = 0, + Ea = (25500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17997,44 +16689,44 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18042,18 +16734,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18061,55 +16748,56 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5490, 'cm^3/(mol*s)'), n=2.8, Ea=(5862, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5490, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (5862, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18117,48 +16805,48 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -18166,18 +16854,13 @@ n = 0, Ea = (8499, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18185,34 +16868,34 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18220,17 +16903,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18238,46 +16917,46 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18285,18 +16964,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!1/2 TSANG/HAMPSON CH3O2 + CH2O = CH3O2H + HCO + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18304,52 +16978,52 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -18357,18 +17031,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18376,75 +17045,76 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, reactant2 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product3 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.21e+23, 'cm^3/(mol*s)'), n=-4.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.21e+23, 'cm^3/(mol*s)'), + n = -4.5, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18452,36 +17122,36 @@ reactant1 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18489,17 +17159,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18507,32 +17173,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18540,17 +17206,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18558,50 +17220,44 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, product1 = """ CH2OCH2O2H -1 C 1 {2,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 1 0 {3,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(60000000000.0, 's^-1'), n=0, Ea=(21580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (60000000000.0, 's^-1'), + n = 0, + Ea = (21580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE -!CH3OCH2O+O2 = CH3OCHO+HO2 5.000E+10 0.00 5.000E+02 0.0 0.0 0.0 -!HEALY ET AL C&F, 155: 451 461 (2008) -!CH3OCHO+H = CH3OCH2O 1.000E+13 0.00 7.838E+03 0.0 0.0 0.0 - -!HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18609,51 +17265,52 @@ reactant1 = """ CH2OCH2O2H -1 C 1 {2,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 1 0 {3,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15000000000000.0, 's^-1'), n=0, Ea=(20760, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15000000000000.0, 's^-1'), + n = 0, + Ea = (20760, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18661,38 +17318,38 @@ reactant1 = """ CH2OCH2O2H -1 C 1 {2,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 1 0 {3,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O2CH2OCH2O2H -1 C 0 {2,S} {6,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {1,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {9,S} {10,S} +2 C 0 0 {3,S} {5,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {11,S} +6 O 0 2 {4,S} {12,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 O 1 2 {5,S} +12 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18700,17 +17357,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18718,51 +17371,52 @@ reactant1 = """ O2CH2OCH2O2H -1 C 0 {2,S} {6,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {1,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {9,S} {10,S} +2 C 0 0 {3,S} {5,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {11,S} +6 O 0 2 {4,S} {12,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 O 1 2 {5,S} +12 H 0 0 {6,S} """, product1 = """ HO2CH2OCHO -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {10,S} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 O 0 2 {2,S} {7,S} +2 O 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,S} {8,S} {9,S} +4 O 0 2 {3,S} {5,S} +5 C 0 0 {4,S} {6,D} {10,S} +6 O 0 2 {5,D} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40000000000.0, 's^-1'), n=0, Ea=(18580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40000000000.0, 's^-1'), + n = 0, + Ea = (18580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18770,36 +17424,36 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18807,20 +17461,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -/ BEGIN C3 Chemistry -!HEALY ET AL C&F, 155: 451 461 (2008) -!ESTIMATE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18828,36 +17475,36 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18865,18 +17512,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18884,44 +17526,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18929,17 +17571,13 @@ n = 0, Ea = (49640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18947,44 +17585,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18992,17 +17630,13 @@ n = 0, Ea = (52290, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19010,42 +17644,42 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19053,17 +17687,13 @@ n = 2.4, Ea = (4471, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19071,42 +17701,42 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19114,17 +17744,13 @@ n = 2.54, Ea = (6756, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19132,55 +17758,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(549000, 'cm^3/(mol*s)'), n=2.5, Ea=(3140, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (549000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (3140, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19188,42 +17815,42 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19231,17 +17858,13 @@ n = 2.4, Ea = (5505, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19249,44 +17872,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19294,17 +17917,13 @@ n = 0.97, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19312,44 +17931,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19357,17 +17976,13 @@ n = 1.61, Ea = (-35, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19375,60 +17990,60 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(58800, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (58800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19436,60 +18051,60 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19497,62 +18112,62 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(64000, 'cm^3/(mol*s)'), n=2.17, Ea=(7520, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (64000, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (7520, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19560,63 +18175,62 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.904, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7154, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -!J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19624,60 +18238,60 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19685,19 +18299,13 @@ n = 0, Ea = (12900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -!AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19705,50 +18313,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19756,19 +18364,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -!AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19776,50 +18378,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19827,19 +18429,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -!AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19847,54 +18443,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19902,19 +18498,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -!AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19922,54 +18512,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19977,19 +18567,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -!AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19997,56 +18581,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20054,19 +18638,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -!CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20074,56 +18652,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20131,19 +18709,13 @@ n = 0, Ea = (16200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -!CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20151,50 +18723,50 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20202,18 +18774,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FRED DRYER ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20221,50 +18788,50 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20272,18 +18839,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FRED DRYER ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20291,66 +18853,66 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20358,66 +18920,66 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(58800, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (58800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20425,72 +18987,72 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20498,72 +19060,72 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(58800, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (58800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20571,64 +19133,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20636,18 +19198,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20655,64 +19212,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20720,19 +19277,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM WALKER, R. W., REACTION KINETICS, -!VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20740,64 +19291,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20805,18 +19356,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20824,64 +19370,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20889,19 +19435,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM WALKER, R. W., REACTION KINETICS, -!VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20909,56 +19449,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20966,19 +19506,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM WALKER, R. W., REACTION KINETICS, -!VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20986,56 +19520,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21043,18 +19577,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21062,66 +19591,64 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(55200, 'cm^3/(mol*s)'), n=2.55, Ea=(16480, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (55200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16480, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!REV/ 1.673E+12 -0.01 9.570E+03 / -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANAOLGY TO C2H6+HO2 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21129,64 +19656,64 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(14750, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (14750, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21194,34 +19721,34 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21229,17 +19756,13 @@ n = 0, Ea = (2160, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21247,40 +19770,40 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21288,19 +19811,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21308,56 +19825,56 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.5e-19, 'cm^3/(mol*s)'), n=0, Ea=(5020, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.5e-19, 'cm^3/(mol*s)'), + n = 0, + Ea = (5020, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21365,42 +19882,42 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21408,19 +19925,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -!J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21428,40 +19939,40 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21469,19 +19980,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -!J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21489,40 +19994,40 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21530,19 +20035,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -!J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21550,47 +20049,48 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.97e+40, 's^-1'), n=-8.6, Ea=(41430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.97e+40, 's^-1'), + n = -8.6, + Ea = (41430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21598,47 +20098,48 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.78e+39, 's^-1'), n=-8.1, Ea=(46580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.78e+39, 's^-1'), + n = -8.1, + Ea = (46580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21646,56 +20147,56 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3e-19, 'cm^3/(mol*s)'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3e-19, 'cm^3/(mol*s)'), + n = 0, + Ea = (3000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21703,58 +20204,58 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21762,19 +20263,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -! -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21782,58 +20277,58 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21841,18 +20336,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21860,54 +20350,54 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21915,18 +20405,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21934,45 +20419,46 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(7.71e+69, 's^-1'), n=-16.09, Ea=(140000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7.71e+69, 's^-1'), + n = -16.09, + Ea = (140000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21980,45 +20466,46 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5.62e+71, 's^-1'), n=-16.58, Ea=(139300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.62e+71, 's^-1'), + n = -16.58, + Ea = (139300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22026,38 +20513,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22065,19 +20552,13 @@ n = 1.76, Ea = (-1216, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM KOERT ET AL. ENERGY & FUELS -!VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22085,42 +20566,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22128,19 +20609,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM KOERT ET AL. ENERGY & FUELS -!VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22148,42 +20623,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22191,19 +20666,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM KOERT ET AL. ENERGY & FUELS -!VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22211,38 +20680,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22250,19 +20719,13 @@ n = 0.7, Ea = (5884, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM KOERT ET AL. ENERGY & FUELS -!VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22270,38 +20733,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22309,19 +20772,13 @@ n = 0.7, Ea = (8959, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM KOERT ET AL. ENERGY & FUELS -!VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22329,38 +20786,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22368,19 +20825,13 @@ n = 0.7, Ea = (7632, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM KOERT ET AL. ENERGY & FUELS -!VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22388,53 +20839,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3120000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3120000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22442,55 +20894,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2110000.0, 'cm^3/(mol*s)'), n=2, Ea=(2778, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2110000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2778, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!REV/ 1.347E+07 1.91 3.027E+04 / -!HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22498,55 +20949,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1110000.0, 'cm^3/(mol*s)'), n=2, Ea=(1451, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1110000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1451, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!REV/ 2.968E+04 2.39 9.916E+03 / -!HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22554,58 +21004,56 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(27000, 'cm^3/(mol*s)'), n=2.5, Ea=(12340, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (27000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12340, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!REV/ 3.576E+03 2.59 1.070E+04 / -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22613,56 +21061,56 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(18000, 'cm^3/(mol*s)'), n=2.5, Ea=(27620, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (18000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (27620, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22670,56 +21118,56 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9000, 'cm^3/(mol*s)'), n=2.5, Ea=(23590, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (23590, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22727,38 +21175,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22766,23 +21214,13 @@ n = -3.04, Ea = (15610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL IJCK 32 589-614 2000 -!!!!!!!!!PRESSURE DEPENDANT!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!91TSA RRKM 0.1 ATM -!C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 0.0 0.0 0.0 -!91TSA RRKM 1 ATM -!C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 0.0 0.0 0.0 -!91TSA RRKM 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22790,51 +21228,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(173000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (173000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22842,51 +21281,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.5, Ea=(9790, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (400000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (9790, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22894,51 +21334,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(804000, 'cm^3/(mol*s)'), n=2.5, Ea=(12283, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (804000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12283, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22946,40 +21387,40 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22987,17 +21428,13 @@ n = 0, Ea = (39900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23005,40 +21442,40 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23046,17 +21483,13 @@ n = 0, Ea = (62900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23064,40 +21497,40 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23105,17 +21538,13 @@ n = 0, Ea = (60700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23123,59 +21552,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.21, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -!J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23183,61 +21611,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.348, 'cm^3/(mol*s)'), n=3.5, Ea=(12850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.348, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (12850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!REV/ 8.184E+02 3.07 2.289E+04 / -!HEALY ET AL C&F, 155: 451 461 (2008) -!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -!J. PHYS. CHEM. REF. DATA 17, 887 (1988) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23245,61 +21670,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.84, 'cm^3/(mol*s)'), n=3.5, Ea=(11660, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.84, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (11660, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!REV/ 1.626E+00 3.55 6.635E+03 / -!HEALY ET AL C&F, 155: 451 461 (2008) -!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -!J. PHYS. CHEM. REF. DATA 17, 887 (1988) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23307,50 +21729,50 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23358,19 +21780,13 @@ n = 0, Ea = (9800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ALLARA, D. L. AND SHAW, R., -!J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23378,52 +21794,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23431,18 +21847,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23450,48 +21861,48 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23499,18 +21910,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23518,42 +21924,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23561,17 +21967,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23579,54 +21981,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23634,18 +22036,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23653,60 +22050,60 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23714,18 +22111,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23733,60 +22125,60 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23794,18 +22186,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23813,36 +22200,36 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23850,19 +22237,13 @@ n = 0, Ea = (-960, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO C3H6+HO2 -CFG assumes HOCH2CHCH3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23870,40 +22251,40 @@ reactant1 = """ C3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HOC3H6O2 -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 O 0 2 {2,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23911,19 +22292,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. -CFG assumes HOCH2CH(OO*)CH3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23931,57 +22306,58 @@ reactant1 = """ HOC3H6O2 -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 O 0 2 {2,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} +13 H 0 0 {5,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12500000000.0, 's^-1'), n=0, Ea=(18900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12500000000.0, 's^-1'), + n = 0, + Ea = (18900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23989,36 +22365,36 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24026,17 +22402,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24044,36 +22416,36 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -24081,17 +22453,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24099,42 +22467,42 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -24142,23 +22510,13 @@ n = -1.56, Ea = (26330, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! -!91TSA RRKM 0.1 ATM -!C3H5-A+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 0.0 0.0 0.0 -!91TSA RRKM 1 ATM -!C3H5-A+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 0.0 0.0 0.0 -!91TSA RRKM 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24166,38 +22524,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24205,17 +22563,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24223,38 +22577,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24262,21 +22616,13 @@ n = -2.85, Ea = (30755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! -!93BOZ/DEA RRKM 1 ATM -!C3H5-A+O2 = C3H4-A+HO2 4.99E+15 -1.40 22428.0 0.0 0.0 0.0 -!93BOZ/DEA RRKM 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24284,38 +22630,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24323,21 +22669,13 @@ n = -1.21, Ea = (21046, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! -!93BOZ/DEA RRKM 1 ATM -!C3H5-A+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 0.0 0.0 0.0 -!93BOZ/DEA RRKM 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24345,38 +22683,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24384,21 +22722,13 @@ n = -0.45, Ea = (23017, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! -!93BOZ/DEA RRKM 1 ATM -!C3H5-A+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 0.0 0.0 0.0 -!93BOZ/DEA RRKM 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24406,40 +22736,40 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -24447,17 +22777,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24465,42 +22791,42 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24508,17 +22834,13 @@ n = -0.32, Ea = (-131, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24526,45 +22848,40 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.86e+53, 's^-1'), n=-12.81, Ea=(75883, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.86e+53, 's^-1'), + n = -12.81, + Ea = (75883, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C3H5-A = C3H5-T 7.06E+56 -14.08 75868.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C3H5-A = C3H5-T 4.80E+55 -13.59 75949.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24572,43 +22889,40 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.7e+48, 's^-1'), n=-11.73, Ea=(73700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.7e+48, 's^-1'), + n = -11.73, + Ea = (73700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C3H5-A = C3H5-S 5.00E+51 -13.02 73300.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24616,30 +22930,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24647,26 +22961,13 @@ n = -11.89, Ea = (36476, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!99DAV/LAW RRKM 100 ATM -!C3H5-A = C3H5-S 4.86E+44 -9.84 73400.0 0.0 0.0 0.0 -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C2H2+CH3 = C3H5-A 2.68E+53 -12.82 35730.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C2H2+CH3 = C3H5-A 3.64E+52 -12.46 36127.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24674,46 +22975,46 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24721,19 +23022,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24741,48 +23036,48 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24790,19 +23085,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -!CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24810,48 +23099,48 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24859,19 +23148,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!//!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -!CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24879,44 +23162,44 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24924,19 +23207,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -!CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24944,50 +23221,50 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24995,18 +23272,13 @@ n = 0, Ea = (-262, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!WANG -!J. PHYS. CHEM. REF. DATA 20, 221-273, (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25014,40 +23286,40 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25055,29 +23327,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!!!!!UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH!!!!!!!!!! -!ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -!C3H5-A+C2H2 = C*CCJC*C 1.0E+12 0.0 6883.4 0.0 0.0 0.0 - -!ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -!C3H5-A+C2H3 = C5H6+H+H 1.6E+35 -14.0 61137.7 0.0 0.0 0.0 - -!ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -!C3H5-A+C3H3 = C6H6+H+H 5.6E+20 -2.54 1696.9 0.0 0.0 0.0 -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25085,30 +23341,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25116,21 +23372,13 @@ n = -8.21, Ea = (17100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C2H2+CH3 = C3H5-S 3.20E+35 -7.76 13300.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25138,36 +23386,36 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25175,20 +23423,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!99DAV/LAW RRKM 100 ATM -!C2H2+CH3 = C3H5-S 1.40E+39 -8.06 20200.0 0.0 0.0 0.0 -!LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25196,36 +23437,36 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25233,17 +23474,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25251,42 +23488,42 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25294,17 +23531,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!//!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25312,38 +23545,38 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25351,17 +23584,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25369,44 +23598,44 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25414,17 +23643,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25432,40 +23657,40 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25473,17 +23698,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25491,42 +23712,42 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25534,17 +23755,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25552,30 +23769,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25583,23 +23800,13 @@ n = -5.06, Ea = (21150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C2H2+CH3 = C3H5-T 4.99E+22 -4.39 18850.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C2H2+CH3 = C3H5-T 6.00E+23 -4.60 19571.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25607,43 +23814,40 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.1e+52, 's^-1'), n=-13.37, Ea=(57200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.1e+52, 's^-1'), + n = -13.37, + Ea = (57200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C3H5-T = C3H5-S 1.50E+48 -12.71 53900.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25651,36 +23855,36 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25688,20 +23892,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!99DAV/LAW RRKM 100 ATM -!C3H5-T = C3H5-S 5.80E+51 -12.43 59200.0 0.0 0.0 0.0 -!//!LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25709,36 +23906,36 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -25746,17 +23943,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25764,42 +23957,42 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25807,17 +24000,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25825,38 +24014,38 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25864,17 +24053,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25882,44 +24067,44 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25927,17 +24112,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25945,40 +24126,40 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25986,17 +24167,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26004,42 +24181,42 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26047,17 +24224,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26065,34 +24238,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -26100,23 +24273,13 @@ n = 0.54, Ea = (23950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C2H2+CH3 = C3H4-A+H 5.14E+09 0.86 22153.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C2H2+CH3 = C3H4-A+H 1.33E+10 0.75 22811.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26124,47 +24287,48 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1300000.0, 'cm^3/(mol*s)'), n=2, Ea=(5500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1300000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (5500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26172,30 +24336,30 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26203,21 +24367,13 @@ n = -6.23, Ea = (18700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C3H4-A+H = C3H5-S 5.40E+29 -6.09 16300.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26225,30 +24381,30 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26256,26 +24412,13 @@ n = -9.7, Ea = (14032, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!99DAV/LAW RRKM 100 ATM -!C3H4-A+H = C3H5-S 3.20E+31 -5.88 21500.0 0.0 0.0 0.0 -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C3H4-A+H = C3H5-T 9.46E+42 -9.43 11190.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C3H4-A+H = C3H5-T 8.47E+43 -9.59 12462.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26283,30 +24426,30 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26314,23 +24457,13 @@ n = -12.09, Ea = (26187, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C3H4-A+H = C3H5-A 1.52E+59 -13.54 26949.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C3H4-A+H = C3H5-A 3.78E+57 -12.98 26785.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26338,34 +24471,34 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -26373,17 +24506,13 @@ n = 1.8, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26391,49 +24520,50 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5300000.0, 'cm^3/(mol*s)'), n=2, Ea=(2000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5300000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26441,40 +24571,40 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26482,17 +24612,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!//!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26500,38 +24626,38 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26539,17 +24665,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26557,46 +24679,46 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26604,17 +24726,13 @@ n = 0, Ea = (64746.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26622,48 +24740,48 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26671,19 +24789,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -!CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26691,51 +24803,38 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CC3H4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {1,S} {2,D} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {1,S} {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.92e+40, 's^-1'), n=-8.69, Ea=(68706, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.92e+40, 's^-1'), + n = -8.69, + Ea = (68706, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!!!!!UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH!!!!!!!!!! -!ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -!C3H4-A+C3H3 = C6H6+H 1.4E+12 0.0 9990.4 0.0 0.0 0.0 -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM KINF -!C3H4-P = CC3H4 1.73E+12 0.31 60015.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 0.4 ATM -!C3H4-P = CC3H4 2.84E+45 -10.45 69284.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 1 ATM -!C3H4-P = CC3H4 1.20E+44 -9.92 69250.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C3H4-P = CC3H4 5.47E+42 -9.43 69089.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26743,45 +24842,38 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.12e+58, 's^-1'), n=-13.07, Ea=(92680, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.12e+58, 's^-1'), + n = -13.07, + Ea = (92680, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 0.4 ATM -!C3H4-P = C3H4-A 5.81E+62 -14.63 91211.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 1 ATM -!C3H4-P = C3H4-A 5.15E+60 -13.93 91117.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C3H4-P = C3H4-A 7.64E+59 -13.59 91817.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26789,34 +24881,34 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -26824,23 +24916,13 @@ n = -1.01, Ea = (11523, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C3H4-P+H = C3H4-A+H 6.27E+17 -0.91 10079.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C3H4-P+H = C3H4-A+H 1.50E+18 -1.00 10756.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26848,30 +24930,30 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26879,23 +24961,13 @@ n = -10.55, Ea = (15910, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C3H4-P+H = C3H5-T 1.66E+47 -10.58 13690.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C3H4-P+H = C3H5-T 5.04E+47 -10.61 14707.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26903,47 +24975,44 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+34, 'cm^3/(mol*s)'), n=-6.88, Ea=(8900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+34, 'cm^3/(mol*s)'), + n = -6.88, + Ea = (8900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C3H4-P+H = C3H5-S 5.50E+28 -5.74 4300.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26951,30 +25020,30 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26982,26 +25051,13 @@ n = -13.89, Ea = (33953, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!99DAV/LAW RRKM 100 ATM -!C3H4-P+H = C3H5-S 9.70E+37 -7.63 13800.0 0.0 0.0 0.0 -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C3H4-P+H = C3H5-A 4.91E+60 -14.37 31644.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C3H4-P+H = C3H5-A 3.04E+60 -14.19 32642.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27009,47 +25065,48 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1300000.0, 'cm^3/(mol*s)'), n=2, Ea=(5500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1300000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (5500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!//!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27057,44 +25114,44 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27102,17 +25159,13 @@ n = 1.74, Ea = (10450, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27120,34 +25173,34 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27155,17 +25208,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27173,34 +25222,34 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27208,17 +25257,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27226,49 +25271,50 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1000000.0, 'cm^3/(mol*s)'), n=2, Ea=(100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1000000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27276,38 +25322,38 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27315,17 +25361,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27333,40 +25375,40 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27374,17 +25416,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27392,34 +25430,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -27427,23 +25465,13 @@ n = 0.56, Ea = (15453, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM 1 ATM -!C2H2+CH3 = C3H4-P+H 2.56E+09 1.10 13644.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!C2H2+CH3 = C3H4-P+H 2.07E+10 0.85 14415.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27451,42 +25479,42 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27494,19 +25522,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -!CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27514,48 +25536,48 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27563,19 +25585,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -!CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27583,47 +25599,38 @@ reactant1 = """ CC3H4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {1,S} {2,D} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {1,S} {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.33e+41, 's^-1'), n=-8.93, Ea=(50475, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.33e+41, 's^-1'), + n = -8.93, + Ea = (50475, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! -!99DAV/LAW RRKM INF -!CC3H4 = C3H4-A 1.98E+12 0.56 42240.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 0.4 ATM -!CC3H4 = C3H4-A 7.59E+40 -9.07 48831.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 1 ATM -!CC3H4 = C3H4-A 4.89E+41 -9.17 49594.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 2 ATM -!CC3H4 = C3H4-A 8.81E+41 -9.15 50073.0 0.0 0.0 0.0 -!99DAV/LAW RRKM 5 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27631,28 +25638,28 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27660,17 +25667,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27678,28 +25681,28 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27707,17 +25710,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27725,32 +25724,32 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27758,18 +25757,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -CFG not sure about C3H2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27777,32 +25771,32 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27810,24 +25804,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Laskin et al is this: http://dx.doi.org/10.1002/1097-4601(2000)32:10%3C589::AID-KIN2%3E3.0.CO;2-U -For its C3 rates it cites these: -[1] Davis, S. G.; Law, C. K.; Wang, H. Twenty-Seventh Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1998; pp 305-312. -[2] Davis, S. G.; Law, C. K.; Wang, H. J Phys Chem A 1999, 103, 5889. doi:10.1021/jp982762a -[3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X -The last of these has the above rate attributed to [40] Pauwels, J-F., Volponi, J. V., and Miller, J. A., Com-bust. Sci. Technol., 110 -111:249-276 (1995). -!LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27835,34 +25818,34 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27870,18 +25853,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -CFG not sure about C3H2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27889,34 +25867,34 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27924,21 +25902,13 @@ n = 0, Ea = (2868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X -doi:10.1016/S0010-2180(99)00070-X attributes this to [41] Miller, J. A., and Bowman, C. T., Prog. Energy Combust. Sci. 15:287-338 (1989). doi:10.1016/0360-1285(89)90017-8 -doi:10.1016/0360-1285(89)90017-8 have it as reaction 121, but I can't see where they get it from (if anywhere) nor any clue what it is. -!LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27946,40 +25916,40 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27987,17 +25957,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28005,36 +25971,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28042,17 +26008,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28060,36 +26022,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28097,17 +26059,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28115,36 +26073,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28152,17 +26110,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28170,36 +26124,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28207,17 +26161,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28225,38 +26175,38 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28264,17 +26214,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28282,34 +26228,34 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H3-I -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {6,S} {7,S} -5 H 0 {1,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -28317,17 +26263,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28335,36 +26277,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -28372,17 +26314,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28390,38 +26328,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28429,26 +26367,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!!!----CFG - - -!!!!!UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH!!!!!!!!!! -!LASKIN ET AL. IJCK 32 589-614 2000 -!C3H3+C3H3 = C6H5+H 5.000E+12 0.0 0.0 0.0 0.0 0.0 -!C3H3+C3H3 = C6H6 2.000E+12 0.0 0.0 0.0 0.0 0.0 -!C3H3+C4H6 = C6H5CH3+H 6.53E+5 1.28 -4611.0 0.0 0.0 0.0 -!HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28456,26 +26381,26 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28483,18 +26408,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!LASKIN ET AL. IJCK 32 589-614 2000 -CFG not sure about C3H2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28502,30 +26422,30 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28533,21 +26453,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.\n/doi:10.1016/S0010-2180(99)00070-X atrributes this to [estimated]!', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X -doi:10.1016/S0010-2180(99)00070-X atrributes this to [estimated]! - -!LASKIN ET AL. IJCK 32 589-614 2000 -CFG not sure about C3H2 +/doi:10.1016/S0010-2180(99)00070-X atrributes this to [estimated]! """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28555,32 +26467,32 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28588,21 +26500,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X -doi:10.1016/S0010-2180(99)00070-X atrributes this to [43] Warnatz,J., Bockhorn,H., Moser,A., and Wenz,H. W., Nineteenth Symposium (International) on Combustion, The Combustion Institute, Pittsburgh, 1983, p.197. -!LASKIN ET AL. IJCK 32 589-614 2000 -CFG not sure about C3H2 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28610,36 +26514,36 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28647,21 +26551,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X -doi:10.1016/S0010-2180(99)00070-X atrributes this to [43] Warnatz,J., Bockhorn,H., Moser,A., and Wenz,H. W., Nineteenth Symposium (International) on Combustion, The Combustion Institute, Pittsburgh, 1983, p.197. -!LASKIN ET AL. IJCK 32 589-614 2000 -CFG not sure about C3H2 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28669,32 +26565,32 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,T} {5,S} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {6,S} +5 H 0 0 {1,S} +6 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -28702,21 +26598,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X -doi:10.1016/S0010-2180(99)00070-X atrributes this to [40] Pauwels, J-F., Volponi, J. V., and Miller, J. A., Combust. Sci. Technol., 110 -111:249-276 (1995). -!LASKIN ET AL. IJCK 32 589-614 2000 -CFG not sure about C3H2 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28724,34 +26612,34 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H3-N -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {6,S} -4 C 1 {3,D} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -28759,21 +26647,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X -doi:10.1016/S0010-2180(99)00070-X atrributes this to [32] Wang, H., and Frenklach, M., Combust. Flame 110:173-221 (1997). -!LASKIN ET AL. IJCK 32 589-614 2000 -CFG not sure about C3H2 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28781,36 +26661,36 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -28818,21 +26698,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X -doi:10.1016/S0010-2180(99)00070-X atrributes this to [32] Wang, H., and Frenklach, M., Combust. Flame 110:173-221 (1997). -!LASKIN ET AL. IJCK 32 589-614 2000 -CFG not sure about C3H2 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28840,36 +26712,36 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C4H3-N -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {6,S} -4 C 1 {3,D} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28877,21 +26749,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X -doi:10.1016/S0010-2180(99)00070-X atrributes this to [32] Wang, H., and Frenklach, M., Combust. Flame 110:173-221 (1997). -!LASKIN ET AL. IJCK 32 589-614 2000 -CFG not sure about C3H2 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28899,32 +26763,32 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28932,25 +26796,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X -doi:10.1016/S0010-2180(99)00070-X atrributes this to [32] Wang, H., and Frenklach, M., Combust. Flame 110:173-221 (1997). -!//!//!//!//!UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//!//!//!//!//!//!//!//!//!//! -!LASKIN ET AL. IJCK 32 589-614 2000 -!C3H2+C3H3 = C6H5 7.00E+12 0.0 0.0 0.0 0.0 0.0 - -!HEALY ET AL C&F, 155: 451 461 (2008) -CFG not sure about C3H2 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28958,38 +26810,38 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28997,18 +26849,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29016,38 +26863,38 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -29055,18 +26902,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29074,36 +26916,36 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -29111,18 +26953,13 @@ n = 0, Ea = (1459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29130,36 +26967,36 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -29167,18 +27004,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29186,44 +27018,44 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29231,19 +27063,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29251,44 +27077,44 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29296,19 +27122,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29316,50 +27136,50 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29367,19 +27187,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29387,50 +27201,50 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29438,19 +27252,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29458,38 +27266,38 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29497,17 +27305,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29515,38 +27319,38 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29554,17 +27358,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29572,50 +27372,50 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29623,18 +27423,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29642,56 +27437,56 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -29699,18 +27494,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29718,50 +27508,50 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29769,18 +27559,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29788,56 +27573,56 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -29845,18 +27630,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29864,48 +27644,48 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29913,17 +27693,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29931,48 +27707,48 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29980,17 +27756,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29998,54 +27770,54 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30053,18 +27825,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30072,54 +27839,54 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30127,18 +27894,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30146,54 +27908,54 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30201,18 +27963,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO CH3OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30220,54 +27977,54 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30275,18 +28032,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO CH3OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30294,58 +28046,58 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30353,18 +28105,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30372,58 +28119,58 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30431,18 +28178,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30450,52 +28192,52 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30503,18 +28245,13 @@ n = 0, Ea = (24640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO CH4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30522,52 +28259,52 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30575,18 +28312,13 @@ n = 0, Ea = (24640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ANALOGY TO CH4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30594,58 +28326,58 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30653,17 +28385,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30671,58 +28399,58 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30730,17 +28458,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30748,46 +28472,46 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30795,17 +28519,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30813,46 +28533,46 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30860,17 +28580,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30878,58 +28594,58 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30937,18 +28653,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30956,58 +28667,58 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31015,18 +28726,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31034,62 +28740,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -31097,18 +28803,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31116,62 +28817,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -31179,18 +28880,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31198,62 +28894,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31261,17 +28957,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31279,62 +28971,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31342,17 +29034,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31360,64 +29048,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31425,17 +29113,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31443,64 +29127,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31508,17 +29192,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31526,70 +29206,70 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31597,17 +29277,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31615,70 +29291,70 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31686,17 +29362,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31704,70 +29376,70 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31775,17 +29447,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31793,50 +29461,50 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31844,19 +29512,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31864,56 +29526,56 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31921,19 +29583,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31941,62 +29597,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32004,19 +29660,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32024,62 +29674,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32087,19 +29737,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32107,58 +29751,58 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32166,19 +29810,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32186,50 +29824,50 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32237,19 +29875,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32257,56 +29889,56 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32314,19 +29946,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32334,62 +29960,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32397,19 +30023,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32417,62 +30037,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32480,19 +30100,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32500,58 +30114,58 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32559,19 +30173,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32579,53 +30187,54 @@ reactant1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32633,40 +30242,40 @@ reactant1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32674,17 +30283,13 @@ n = 0, Ea = (42600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32692,36 +30297,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32729,17 +30334,13 @@ n = 0, Ea = (3496, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32747,36 +30348,36 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32784,17 +30385,13 @@ n = 0, Ea = (6260, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32802,36 +30399,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32839,17 +30436,13 @@ n = 0, Ea = (9256, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32857,36 +30450,36 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32894,17 +30487,13 @@ n = 0, Ea = (7270, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32912,44 +30501,44 @@ reactant1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32957,19 +30546,13 @@ n = 0, Ea = (390, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BALLA, NELSON, AND MCDONALD, -!CHEM. PHYSICS, 99, 323 (1985) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32977,47 +30560,48 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(26850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (26850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33025,47 +30609,48 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(112500000000.0, 's^-1'), n=0, Ea=(24400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (112500000000.0, 's^-1'), + n = 0, + Ea = (24400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33073,47 +30658,48 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1800000000000.0, 's^-1'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1800000000000.0, 's^-1'), + n = 0, + Ea = (29400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33121,55 +30707,52 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.23e+35, 's^-1'), n=-6.96, Ea=(48880, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.23e+35, 's^-1'), + n = -6.96, + Ea = (48880, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BOZZELLI, J. AND DEAN, A, 1992 -CFG thinks C3H6OOH2-2 isn't stable (beta-hydroperoyl-radical) -Replace this product with the product of C3H6OOH2-2 decomp -IC3H7O2 = C3H6OOH2-2 1.230E+35 -6.96 4.888E+04 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33177,51 +30760,52 @@ reactant1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33229,52 +30813,52 @@ reactant1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -CFG assumes C3H6O1-3 is propen-2-ol + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33282,51 +30866,52 @@ reactant1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33334,38 +30919,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33373,17 +30958,13 @@ n = 0, Ea = (11000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33391,38 +30972,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33430,17 +31011,13 @@ n = 0, Ea = (11750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33448,42 +31025,42 @@ reactant1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33491,17 +31068,13 @@ n = -0.79, Ea = (27400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33509,52 +31082,52 @@ reactant1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C2H3OOH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6.54e+27, 's^-1'), n=-5.14, Ea=(38320, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6.54e+27, 's^-1'), + n = -5.14, + Ea = (38320, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BOZZELLI AND PITZ, 1995 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33562,56 +31135,56 @@ reactant1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.31e+33, 's^-1'), n=-7.01, Ea=(48120, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.31e+33, 's^-1'), + n = -7.01, + Ea = (48120, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BOZZELLI AND PITZ, 1995 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33619,42 +31192,42 @@ reactant1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6OOH1-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33662,22 +31235,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE -CFG thinks C3H6OOH2-2 isn't stable (beta-hydroperoxyl-radical) -C3H6OOH2-2 = CH3COCH3+OH 9.000E+14 0.00 1.500E+03 0.0 0.0 0.0 -!HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33685,42 +31249,42 @@ reactant1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6OOH1-3O2 -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 O 0 {5,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {3,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33728,17 +31292,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33746,42 +31306,42 @@ reactant1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6OOH2-1O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33789,17 +31349,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33807,55 +31363,56 @@ reactant1 = """ C3H6OOH1-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3KET12 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {6,D} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(26400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (26400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33863,55 +31420,56 @@ reactant1 = """ C3H6OOH1-3O2 -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 O 0 {5,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {3,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3KET13 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(21400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (21400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33919,55 +31477,56 @@ reactant1 = """ C3H6OOH2-1O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3KET21 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {5,S} {10,S} {11,S} -4 O 0 {2,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(300000000000.0, 's^-1'), n=0, Ea=(23850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (300000000000.0, 's^-1'), + n = 0, + Ea = (23850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33975,51 +31534,52 @@ reactant1 = """ C3H6OOH2-1O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3H51-2,3OOH -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 O 0 2 {1,S} {7,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {13,S} +7 O 0 2 {4,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(112500000000.0, 's^-1'), n=0, Ea=(24400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (112500000000.0, 's^-1'), + n = 0, + Ea = (24400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34027,51 +31587,52 @@ reactant1 = """ C3H6OOH1-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3H51-2,3OOH -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 O 0 2 {1,S} {7,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {13,S} +7 O 0 2 {4,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900000000000.0, 's^-1'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900000000000.0, 's^-1'), + n = 0, + Ea = (29400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34079,42 +31640,42 @@ reactant1 = """ C3H51-2,3OOH -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 O 0 2 {1,S} {7,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {13,S} +7 O 0 2 {4,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, product1 = """ AC3H5OOH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34122,18 +31683,13 @@ n = -0.49, Ea = (17770, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BOZZELLI AND PITZ, 1993 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34141,51 +31697,52 @@ reactant1 = """ C3H6OOH1-3O2 -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 O 0 {5,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {3,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3H52-1,3OOH -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 O 0 {5,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 C 0 0 {3,S} {5,S} {10,S} {11,S} +3 C 1 0 {1,S} {2,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {4,S} {13,S} +7 O 0 2 {5,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(26850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (26850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34193,42 +31750,42 @@ reactant1 = """ C3H52-1,3OOH -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 O 0 {5,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 C 0 0 {3,S} {5,S} {10,S} {11,S} +3 C 1 0 {1,S} {2,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {4,S} {13,S} +7 O 0 2 {5,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, product1 = """ AC3H5OOH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34236,18 +31793,13 @@ n = -0.63, Ea = (17250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!BOZZELLI AND PITZ, 1993 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34255,42 +31807,42 @@ reactant1 = """ C3KET12 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {6,D} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34298,17 +31850,13 @@ n = 0, Ea = (43000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34316,55 +31864,56 @@ reactant1 = """ C3KET13 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (43000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34372,55 +31921,56 @@ reactant1 = """ C3KET21 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {5,S} {10,S} {11,S} -4 O 0 {2,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (43000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34428,36 +31978,36 @@ reactant1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ AC3H5OOH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34465,18 +32015,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34484,32 +32029,32 @@ reactant1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -34517,17 +32062,13 @@ n = 0, Ea = (29100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34535,32 +32076,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34568,17 +32109,13 @@ n = 0, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34586,40 +32123,40 @@ reactant1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34627,18 +32164,13 @@ n = 0, Ea = (6000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!ACETALDEHYDE ANALOG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34646,30 +32178,30 @@ reactant1 = """ C2H3OOH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34677,18 +32209,13 @@ n = 0, Ea = (43000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34696,34 +32223,34 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34731,19 +32258,13 @@ n = 0, Ea = (60000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!FLOWERS, M. C., -!J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34751,46 +32272,46 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34798,18 +32319,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34817,44 +32333,44 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34862,18 +32378,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34881,44 +32392,44 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34926,18 +32437,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34945,48 +32451,48 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34994,18 +32500,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35013,54 +32514,54 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35068,18 +32569,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35087,50 +32583,50 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35138,18 +32634,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35157,34 +32648,34 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35192,18 +32683,13 @@ n = 0, Ea = (60000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35211,46 +32697,46 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35258,18 +32744,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35277,44 +32758,44 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35322,18 +32803,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35341,44 +32817,44 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35386,18 +32862,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35405,54 +32876,54 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35460,18 +32931,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35479,48 +32945,48 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35528,18 +32994,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35547,50 +33008,50 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35598,18 +33059,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35617,51 +33073,52 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.015e+43, 's^-1'), n=-9.41, Ea=(41490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.015e+43, 's^-1'), + n = -9.41, + Ea = (41490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35669,51 +33126,52 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.044e+38, 's^-1'), n=-8.11, Ea=(40490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.044e+38, 's^-1'), + n = -8.11, + Ea = (40490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35721,44 +33179,44 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35766,19 +33224,13 @@ n = 0, Ea = (2583, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ------------------ -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35786,42 +33238,42 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35829,18 +33281,13 @@ n = 0, Ea = (5960, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35848,54 +33295,54 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(390000, 'cm^3/(mol*s)'), n=2.5, Ea=(5821, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (390000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (5821, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35903,42 +33350,42 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35946,18 +33393,13 @@ n = 0, Ea = (60690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35965,46 +33407,46 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36012,18 +33454,13 @@ n = 0, Ea = (8030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36031,34 +33468,34 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36066,22 +33503,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE -CH2CCH2OH+CH3 = IC4H7OH 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36089,44 +33517,44 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36134,18 +33562,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36153,46 +33576,46 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.163e+40, 's^-1'), n=-8.31, Ea=(45110, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.163e+40, 's^-1'), + n = -8.31, + Ea = (45110, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36200,32 +33623,32 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36233,18 +33656,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!HEALY ET AL C&F, 155: 451 461 (2008) -!CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36252,30 +33670,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36283,19 +33701,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!METHYL FORMATE SUBMECHANISM, DOOLEY ET AL. IJCK 2009 -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36303,30 +33715,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36334,17 +33746,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36352,36 +33760,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36389,17 +33797,13 @@ n = 2.537, Ea = (6494.2, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36407,38 +33811,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36446,17 +33850,13 @@ n = 0.054, Ea = (3340.5, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36464,55 +33864,56 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.291, 'cm^3/(mol*s)'), n=3.7, Ea=(6823.8, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.291, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (6823.8, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36520,40 +33921,40 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36561,17 +33962,13 @@ n = 2.44, Ea = (16594.3, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36579,46 +33976,46 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36626,17 +34023,13 @@ n = 2.44, Ea = (16594.3, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36644,44 +34037,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36689,17 +34082,13 @@ n = 0.45, Ea = (4823.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36707,36 +34096,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36744,17 +34133,13 @@ n = 2.44, Ea = (4593.2, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36762,38 +34147,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36801,17 +34186,13 @@ n = 0.0796, Ea = (51749.8, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36819,53 +34200,54 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(102500, 'cm^3/(mol*s)'), n=2.5, Ea=(18430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (102500, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (18430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36873,48 +34255,48 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36922,17 +34304,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36940,44 +34318,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36985,17 +34363,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37003,42 +34377,42 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37046,17 +34420,13 @@ n = 2.44, Ea = (16594.3, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37064,36 +34434,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37101,17 +34471,13 @@ n = 2.52, Ea = (5736.8, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37119,38 +34485,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37158,17 +34524,13 @@ n = -0.981, Ea = (4946.1, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37176,42 +34538,42 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37219,17 +34581,13 @@ n = 3.69, Ea = (6052.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37237,46 +34595,46 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37284,17 +34642,13 @@ n = 2.18, Ea = (16544.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37302,40 +34656,40 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37343,17 +34697,13 @@ n = 2.18, Ea = (16544.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37361,44 +34711,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37406,17 +34756,13 @@ n = 0.83, Ea = (2912.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37424,36 +34770,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37461,17 +34807,13 @@ n = 2.47, Ea = (4047.8, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37479,38 +34821,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37518,17 +34860,13 @@ n = 0.113, Ea = (50759.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37536,40 +34874,40 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37577,17 +34915,13 @@ n = 1.9, Ea = (17010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37595,48 +34929,48 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37644,17 +34978,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37662,44 +34992,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37707,17 +35037,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37725,42 +35051,42 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37768,17 +35094,13 @@ n = 2.18, Ea = (16544.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37786,48 +35108,48 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37835,17 +35157,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37853,28 +35171,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -37882,17 +35200,13 @@ n = 1.54, Ea = (34700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37900,28 +35214,28 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -37929,17 +35243,13 @@ n = 2.02, Ea = (5730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37947,24 +35257,24 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -37972,17 +35282,13 @@ n = -0.03, Ea = (38178, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37990,28 +35296,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38019,17 +35325,13 @@ n = 0, Ea = (22000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38037,39 +35339,40 @@ reactant1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ HOCH2OCO -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 C 1 0 {2,S} {8,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 O 0 2 {4,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (14000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38077,43 +35380,44 @@ reactant1 = """ HOCH2OCO -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 C 1 0 {2,S} {8,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 O 0 2 {4,D} """, product1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.238e+19, 's^-1'), n=-2.02, Ea=(19690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.238e+19, 's^-1'), + n = -2.02, + Ea = (19690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38121,43 +35425,44 @@ reactant1 = """ HOCH2OCO -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 C 1 0 {2,S} {8,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 O 0 2 {4,D} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.413e+17, 's^-1'), n=-1.57, Ea=(22120, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.413e+17, 's^-1'), + n = -1.57, + Ea = (22120, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38165,30 +35470,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38196,17 +35501,13 @@ n = 0, Ea = (2500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!CH2O+VINYL RAUK ET AL. IMPORTANT: DO NOT DISCARD IN SUBMECHANISM, THIS REACTION IS ALSO DESCRIBED IN DME OXIDATION. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38214,38 +35515,38 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -38253,17 +35554,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38271,38 +35568,38 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -38310,17 +35607,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38328,34 +35621,34 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HOOCH2OCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {10,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,D} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38363,18 +35656,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Removed because RMG doesn't like CH3OC*OOOH ("forbidden by CO3") -CH3OCO + HO2 = CH3OC*OOOH 7E12 0 -1000 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38382,34 +35670,34 @@ reactant1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOOCH2OCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {10,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,D} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38417,20 +35705,13 @@ n = 2.41, Ea = (-4132, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!Reverse of NC3H7O2H = NC3H7O + OH computed from forward e*pressions of Healy et al, -Removed because RMG doesn't like CH3OC*OO ("forbidden by CO3.") or CH3OC*OOOH ("forbidden by CO3") -CH3OC*OO + OH = CH3OC*OOOH 1.550E+06 2.41 -4.132E+03 0.0 0.0 0.0 -!Reverse of NC3H7O2H = NC3H7O + OH computed from forward e*pressions of Healy et al, + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38438,42 +35719,42 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38481,18 +35762,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Removed because RMG doesn't like CH3OC*OO ("forbidden by CO3.") -CH2OCHO + CH3O = CH3OC*OO + CH3 7E12 0.0 -1000 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38500,32 +35776,32 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OOCH2OCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38533,20 +35809,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Removed because RMG doesn't like CH3OC*OO ("forbidden by CO3.") -CO2 + CH3O = CH3OC*OO 1.00E+11 0.0 9200.0 0.0 0.0 0.0 -Removed because RMG doesn't like CH3OC*OOO ("forbidden by CO3") -CH3OCO + O2 = CH3OC*OOO 4.50E+12 0.0 0.0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38554,32 +35823,32 @@ reactant1 = """ OCH2O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 O 1 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38587,21 +35856,13 @@ n = 1.633, Ea = (5588, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Removed because RMG doesn't like CH3OC*OOO ("forbidden by CO3") -OOCH2OCHO = HOOCH2OC*O 2.47E11 0.0 28900 0.0 0.0 0.0 -CH3OC*OOO = CH2OC*OOOH 7.41E11 0.0 28900 0.0 0.0 0.0 -CFG thinks CH2O2H isn't stable -CH2O2H+CO2 = HOOCH2OC*O 2.92E6 1.65 36591 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38609,26 +35870,26 @@ reactant1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CHOOCO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {6,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {2,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -38636,29 +35897,13 @@ n = 0, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG thinks CH2O2H isn't stable -OH+CH2O = CH2O2H 2.30E+10 0.0 12900 0.0 0.0 0.0 -CH2OC*OOOH => CH2O + CO2 + OH 3.801E+18 -1.47 3.736E+04 0.0 0.0 0.0 -CH2OC*OOOH => CH2O + CO + HO2 3.801E+18 -1.47 3.736E+04 0.0 0.0 0.0 -CH2OC*OOOH => CYOCH2OC*O + OH 7.50E+10 0.0 15250.0 0.0 0.0 0.0 -HOOCH2OC*O => CYOCH2OC*O + OH 7.50E+10 0.0 15250.0 0.0 0.0 0.0 -CH2OC*OOOH + O2 = OOCH2OC*OOOH 4.52E+12 0.0 0.0 0.0 0.0 0.0 -HOOCH2OC*O + O2 = HOOCH2OC*OOO 7.54E+12 0.0 0.0 0.0 0.0 0.0 -HOOCH2OC*OOO = O*CHOC*OOOH + OH 2.89E+10 0.0 21863 0.0 0.0 0.0 -O*CHOC*OOOH => CO2 + OCHO + OH 1.050E+16 0.0 41600.0 0.0 0.0 0.0 -CYOCH2OC*O + H = CHOOCO + H2 4.800E+08 1.5 2005.0 0.0 0.0 0.0 -CYOCH2OC*O + OH = CHOOCO + H2O 2.400E+06 2.0 -1192.2 0.0 0.0 0.0 -CYOCH2OC*O + HO2 = CHOOCO + H2O2 4.000E+12 0.0 12976.7 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38666,26 +35911,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CHOOCO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {6,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {2,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -38693,17 +35938,13 @@ n = 0, Ea = (36730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38711,18 +35952,18 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -38732,22 +35973,14 @@ Ea = (104380, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG - - -C0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38755,18 +35988,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -38776,18 +36009,14 @@ Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38795,34 +36024,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.714e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.75}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, '[C]=O': 1.9, '[Ar]': 0.75}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38830,36 +36055,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(3.8e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.38, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.38}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.38, '[C]=O': 1.9, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38867,20 +36088,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -38899,18 +36120,14 @@ alpha = 0.8, T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 1.9, '[O][O]': 0.78, 'C(=O)=O': 3.8, 'O': 11.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 1.9, '[O][O]': 0.78, 'O=C=O': 3.8, 'O': 11.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MAIN BATH GAS IS N2 (COMMENT THIS REACTION OTHERWISE) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38918,22 +36135,22 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -38952,22 +36169,14 @@ alpha = 0.5, T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.64, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.64}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.64, '[C]=O': 1.9, '[Ar]': 0.64}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MAIN BATH GAS IS AR OR HE (COMMENT THIS REACTION OTHERWISE) -H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 0.0 0.0 0.0 -LOW/9.042E+19 -1.50 4.922E+02/ -TROE/0.5 1E-30 1E+30/ -H2/3.0/ H2O/16/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38975,20 +36184,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Lindemann( @@ -39004,18 +36213,14 @@ Ea = (4191, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.87}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.87}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C1 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39023,20 +36228,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -39046,18 +36251,14 @@ Ea = (14874, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 6.0}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 6.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39065,22 +36266,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -39090,18 +36291,14 @@ Ea = (99900, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39109,38 +36306,34 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(3.1e+45, 'cm^3/(mol*s)'), n=-8, Ea=(97510, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39148,30 +36341,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -39190,18 +36383,14 @@ T3 = (570, 'K'), T1 = (1e-10, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39209,24 +36398,24 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -39246,18 +36435,14 @@ T3 = (74, 'K'), T1 = (2941, 'K'), T2 = (6964, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39265,26 +36450,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -39304,18 +36489,14 @@ T3 = (195, 'K'), T1 = (5900, 'K'), T2 = (6394, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39323,26 +36504,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -39362,18 +36543,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39381,26 +36558,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -39420,18 +36597,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39439,26 +36612,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -39478,18 +36651,14 @@ T3 = (208, 'K'), T1 = (3922, 'K'), T2 = (10180, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39497,22 +36666,22 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -39527,18 +36696,14 @@ T3 = (78, 'K'), T1 = (1995, 'K'), T2 = (5590, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39546,24 +36711,24 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -39583,18 +36748,14 @@ T3 = (275, 'K'), T1 = (1226, 'K'), T2 = (5185, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39602,16 +36763,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -39621,18 +36782,14 @@ Ea = (600, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[C]=O': 0.0, 'C(=O)=O': 0.0, 'O': 0.0, '[Ar]': 0.0}, + efficiencies = {'[C]=O': 0.0, 'O=C=O': 0.0, 'O': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39640,22 +36797,22 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -39666,17 +36823,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39684,24 +36837,24 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -39712,17 +36865,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39730,24 +36879,24 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -39758,17 +36907,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39776,24 +36921,24 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -39804,17 +36949,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39822,40 +36963,36 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.5e+16, 'cm^3/(mol*s)'), n=0, Ea=(57000, 'cal/mol'), T0=(1, 'K')), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39863,30 +37000,30 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -39906,18 +37043,14 @@ T3 = (125, 'K'), T1 = (2219, 'K'), T2 = (6882, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39925,28 +37058,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -39966,18 +37099,14 @@ T3 = (210, 'K'), T1 = (984, 'K'), T2 = (4374, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39985,26 +37114,26 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Lindemann( @@ -40016,17 +37145,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40034,28 +37159,28 @@ reactant1 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = ThirdBody( @@ -40066,17 +37191,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40084,22 +37205,22 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -40110,17 +37231,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40128,26 +37245,26 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -40167,18 +37284,14 @@ T3 = (207.5, 'K'), T1 = (2663, 'K'), T2 = (6095, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40186,26 +37299,26 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -40225,18 +37338,14 @@ T3 = (180, 'K'), T1 = (1035, 'K'), T2 = (5417, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40244,24 +37353,24 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -40281,18 +37390,14 @@ T3 = (98.5, 'K'), T1 = (1302, 'K'), T2 = (4167, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40300,22 +37405,22 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -40330,18 +37435,14 @@ T3 = (132, 'K'), T1 = (1315, 'K'), T2 = (5566, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40349,32 +37450,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -40389,18 +37490,14 @@ T3 = (550, 'K'), T1 = (825, 'K'), T2 = (6100, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40408,32 +37505,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -40448,18 +37545,14 @@ T3 = (650, 'K'), T1 = (800, 'K'), T2 = (1000000000000000.0, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40467,32 +37560,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -40513,17 +37606,13 @@ T1 = (800, 'K'), T2 = (3800, 'K'), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40531,32 +37620,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -40572,17 +37661,13 @@ T1 = (1100, 'K'), T2 = (3500, 'K'), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40590,30 +37675,30 @@ reactant1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -40624,17 +37709,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40642,34 +37723,34 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -40685,17 +37766,13 @@ T1 = (416.4, 'K'), T2 = (3290000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40703,32 +37780,32 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -40744,17 +37821,13 @@ T1 = (556.36, 'K'), T2 = (6710000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -!UNIMOLECULAR DECOMPOSITION OF DME (BATH GAS: N2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40762,36 +37835,36 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -40806,18 +37879,14 @@ T3 = (50, 'K'), T1 = (3000, 'K'), T2 = (9000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40825,32 +37894,32 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -40870,18 +37939,14 @@ T3 = (1096.6, 'K'), T1 = (1096.6, 'K'), T2 = (6859.5, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40889,32 +37954,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -40934,18 +37999,14 @@ T3 = (1340.6, 'K'), T1 = (60000, 'K'), T2 = (10139.8, 'K'), - efficiencies = {'C': 2.0, '[C]=O': 1.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40953,38 +38014,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {7,S} +3 C 0 0 {2,S} {4,S} {8,S} {9,S} +4 C 0 0 {3,S} {10,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Troe( @@ -41004,18 +38065,14 @@ T3 = (1606, 'K'), T1 = (60000, 'K'), T2 = (6118.4, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41023,30 +38080,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Troe( @@ -41061,19 +38118,14 @@ T3 = (555.11, 'K'), T1 = (8336780000.0, 'K'), T2 = (8213940000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -//////////////////////////////////////////////////////// -methyl formate bits + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41081,30 +38133,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -41119,18 +38171,14 @@ T3 = (357.541, 'K'), T1 = (9918710000.0, 'K'), T2 = (3289900000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41138,30 +38186,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -41176,18 +38224,14 @@ T3 = (6490130000.0, 'K'), T1 = (618.799, 'K'), T2 = (6710100000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41195,30 +38239,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -41233,18 +38277,14 @@ T3 = (4734.1, 'K'), T1 = (9330200000.0, 'K'), T2 = (1786000000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41252,30 +38292,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -41290,17 +38330,13 @@ T3 = (7499100000.0, 'K'), T1 = (647.04, 'K'), T2 = (669800000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Dooley/methylformate_2.py b/input/kinetics/libraries/Dooley/methylformate_2.py index 21a33c5122..5bf3e45c90 100644 --- a/input/kinetics/libraries/Dooley/methylformate_2.py +++ b/input/kinetics/libraries/Dooley/methylformate_2.py @@ -6,37 +6,35 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44,25 +42,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Methylformate oxidation and pyrolysis submechanism from: - -S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran -Methyl formate oxidation: Speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model -International Journal of Chemical Kinetics, 2010 -DOI: 10.1002/kin.20512 -URL: http://dx.doi.org/10.1002/kin.20512 -Transcribed for RMG by Shamel Merchant on 22 July 2010 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70,30 +56,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -101,17 +87,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -119,49 +101,50 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(665000, 'cm^3/(mol*s)'), n=2.5, Ea=(6494, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (665000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (6494, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -169,38 +152,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -208,17 +191,13 @@ n = 0.1, Ea = (3340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -226,55 +205,56 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.291, 'cm^3/(mol*s)'), n=3.7, Ea=(6823, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.291, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (6823, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -282,53 +262,54 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(56600, 'cm^3/(mol*s)'), n=2.4, Ea=(16594, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (56600, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (16594, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -336,59 +317,60 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(56600, 'cm^3/(mol*s)'), n=2.4, Ea=(16594, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (56600, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (16594, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -396,44 +378,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -441,17 +423,13 @@ n = 0.5, Ea = (4823, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -459,49 +437,50 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(884000, 'cm^3/(mol*s)'), n=2.4, Ea=(4593, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (884000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (4593, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -509,38 +488,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -548,17 +527,13 @@ n = 0.1, Ea = (51749, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -566,53 +541,54 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(102000, 'cm^3/(mol*s)'), n=2.5, Ea=(18430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (102000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (18430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -620,55 +596,56 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 1 2 {1,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ HCOOH -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,D} {5,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(56600, 'cm^3/(mol*s)'), n=2.4, Ea=(16594, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (56600, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (16594, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -676,48 +653,48 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -725,17 +702,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -743,44 +716,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -788,17 +761,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -806,49 +775,50 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(258000, 'cm^3/(mol*s)'), n=2.5, Ea=(5736, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (258000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (5736, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -856,51 +826,52 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.22e+16, 'cm^3/(mol*s)'), n=-1, Ea=(4946, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.22e+16, 'cm^3/(mol*s)'), + n = -1, + Ea = (4946, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -908,55 +879,56 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.0921, 'cm^3/(mol*s)'), n=3.7, Ea=(6052, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.0921, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (6052, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -964,53 +936,54 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(157000, 'cm^3/(mol*s)'), n=2.2, Ea=(16544, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (157000, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (16544, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1018,59 +991,60 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(157000, 'cm^3/(mol*s)'), n=2.2, Ea=(16544, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (157000, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (16544, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1078,44 +1052,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1123,17 +1097,13 @@ n = 0.8, Ea = (2912, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1141,49 +1111,50 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(245000, 'cm^3/(mol*s)'), n=2.5, Ea=(4047, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (245000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (4047, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1191,38 +1162,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1230,17 +1201,13 @@ n = 0.1, Ea = (50759, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1248,55 +1215,56 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 1 2 {1,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ HCOOH -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,D} {5,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(157000, 'cm^3/(mol*s)'), n=2.2, Ea=(16544, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (157000, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (16544, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1304,40 +1272,40 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1345,17 +1313,13 @@ n = 1.9, Ea = (17010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1363,48 +1327,48 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1412,17 +1376,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1430,44 +1390,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1475,17 +1435,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1493,28 +1449,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1522,17 +1478,13 @@ n = 1.5, Ea = (34700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1540,41 +1492,42 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(1550000.0, 'cm^3/(mol*s)'), n=2, Ea=(5730, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1550000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (5730, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1582,37 +1535,38 @@ reactant1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(262000000000.0, 's^-1'), n=0, Ea=(38178, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (262000000000.0, 's^-1'), + n = 0, + Ea = (38178, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1620,28 +1574,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1649,17 +1603,13 @@ n = 0, Ea = (22000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1667,48 +1617,48 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1716,17 +1666,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1734,36 +1680,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ CH3CH2OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 C 0 {1,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1771,17 +1717,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1789,36 +1731,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product1 = """ CH3CO2CH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1826,17 +1768,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1844,34 +1782,34 @@ reactant1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HO2CH2OCHO -1 C 0 {2,S} {5,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {10,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,D} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1879,17 +1817,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1897,34 +1831,34 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OCOO2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {10,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {6,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {4,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1932,17 +1866,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1950,34 +1880,34 @@ reactant1 = """ OCH2OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 O 1 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HO2CH2OCHO -1 C 0 {2,S} {5,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {10,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,D} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1985,17 +1915,13 @@ n = 2.41, Ea = (-4132, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2003,34 +1929,34 @@ reactant1 = """ CH3OCOO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OCOO2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {10,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {6,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {4,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2038,17 +1964,13 @@ n = 2.41, Ea = (-4132, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2056,30 +1978,30 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OCOO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2087,17 +2009,13 @@ n = 0, Ea = (9200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2105,30 +2023,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 1 2 {1,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} """, product1 = """ OCH2OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 O 1 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2136,17 +2054,13 @@ n = 0, Ea = (2500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2154,32 +2068,32 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OCOOO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2187,17 +2101,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2205,32 +2115,32 @@ reactant1 = """ CH2OCHO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OOCH2OCHO -1 C 0 {2,S} {5,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2238,17 +2148,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2256,41 +2162,42 @@ reactant1 = """ OOCH2OCHO -1 C 0 {2,S} {5,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 O 1 2 {4,S} """, product1 = """ HOOCH2OCO -1 C 0 {2,S} {5,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(247000000000.0, 's^-1'), n=0, Ea=(28900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (247000000000.0, 's^-1'), + n = 0, + Ea = (28900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2298,41 +2205,42 @@ reactant1 = """ CH3OCOOO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 O 1 2 {4,S} """, product1 = """ CH2OCOOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(741000000000.0, 's^-1'), n=0, Ea=(28900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (741000000000.0, 's^-1'), + n = 0, + Ea = (28900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2340,32 +2248,32 @@ reactant1 = """ CH2O2H -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HOOCH2OCO -1 C 0 {2,S} {5,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2373,17 +2281,13 @@ n = 1.6, Ea = (36591, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2391,32 +2295,32 @@ reactant1 = """ OCH2O2H -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {7,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ HOOCH2OCO -1 C 0 {2,S} {5,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2424,17 +2328,13 @@ n = 1.6, Ea = (5588, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2442,26 +2342,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O2H -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2469,17 +2369,13 @@ n = 0, Ea = (12900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2487,41 +2383,42 @@ reactant1 = """ OCH2O2H -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {7,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.27e+18, 's^-1'), n=-1.8, Ea=(10460, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.27e+18, 's^-1'), + n = -1.8, + Ea = (10460, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2529,49 +2426,50 @@ reactant1 = """ CH2OCOOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.8e+18, 's^-1'), n=-1.5, Ea=(37360, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.8e+18, 's^-1'), + n = -1.5, + Ea = (37360, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2579,49 +2477,50 @@ reactant1 = """ CH2OCOOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.8e+18, 's^-1'), n=-1.5, Ea=(37360, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.8e+18, 's^-1'), + n = -1.5, + Ea = (37360, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2629,45 +2528,46 @@ reactant1 = """ CH2OCOOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ cyOCH2OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2675,45 +2575,46 @@ reactant1 = """ HOOCH2OCO -1 C 0 {2,S} {5,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, product1 = """ cyOCH2OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2721,36 +2622,36 @@ reactant1 = """ CH2OCOOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OOCH2OCOOOH -1 C 0 {2,S} {7,S} {9,S} {10,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {11,S} -7 O 0 {1,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {3,S} {4,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {10,S} +6 O 0 2 {4,S} {11,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 O 1 2 {5,S} +11 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2758,17 +2659,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2776,36 +2673,36 @@ reactant1 = """ HOOCH2OCO -1 C 0 {2,S} {5,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HOOCH2OCOOO -1 C 0 {2,S} {5,S} {9,S} {10,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {11,S} -7 O 0 {3,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {10,S} +6 O 0 2 {4,S} {11,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 O 1 2 {5,S} +11 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2813,17 +2710,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2831,49 +2724,50 @@ reactant1 = """ OOCH2OCOOOH -1 C 0 {2,S} {7,S} {9,S} {10,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {11,S} -7 O 0 {1,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {3,S} {4,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {10,S} +6 O 0 2 {4,S} {11,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 O 1 2 {5,S} +11 H 0 0 {6,S} """, product1 = """ OCHOCOOOH -1 C 0 {2,S} {5,D} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {6,S} -4 O 0 {3,D} -5 O 0 {1,D} -6 O 0 {3,S} {7,S} -7 O 0 {6,S} {9,S} -8 H 0 {1,S} -9 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(28900000000.0, 's^-1'), n=0, Ea=(21863, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (28900000000.0, 's^-1'), + n = 0, + Ea = (21863, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2881,49 +2775,50 @@ reactant1 = """ HOOCH2OCOOO -1 C 0 {2,S} {5,S} {9,S} {10,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {11,S} -7 O 0 {3,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {10,S} +6 O 0 2 {4,S} {11,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 O 1 2 {5,S} +11 H 0 0 {6,S} """, product1 = """ OCHOCOOOH -1 C 0 {2,S} {5,D} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {6,S} -4 O 0 {3,D} -5 O 0 {1,D} -6 O 0 {3,S} {7,S} -7 O 0 {6,S} {9,S} -8 H 0 {1,S} -9 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(248000000000.0, 's^-1'), n=0, Ea=(20900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (248000000000.0, 's^-1'), + n = 0, + Ea = (20900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2931,49 +2826,50 @@ reactant1 = """ OCHOCOOOH -1 C 0 {2,S} {5,D} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {6,S} -4 O 0 {3,D} -5 O 0 {1,D} -6 O 0 {3,S} {7,S} -7 O 0 {6,S} {9,S} -8 H 0 {1,S} -9 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 1 2 {1,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.05e+16, 's^-1'), + n = 0, + Ea = (41600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2981,34 +2877,34 @@ reactant1 = """ cyOCH2OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHOOCO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} +1 C 1 0 {3,S} {4,S} {6,S} +2 C 0 0 {3,S} {4,S} {5,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {2,D} +6 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3016,17 +2912,13 @@ n = 1.5, Ea = (2005, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3034,36 +2926,36 @@ reactant1 = """ cyOCH2OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHOOCO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} +1 C 1 0 {3,S} {4,S} {6,S} +2 C 0 0 {3,S} {4,S} {5,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {2,D} +6 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3071,17 +2963,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3089,38 +2977,38 @@ reactant1 = """ cyOCH2OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CHOOCO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} +1 C 1 0 {3,S} {4,S} {6,S} +2 C 0 0 {3,S} {4,S} {5,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {2,D} +6 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3128,17 +3016,13 @@ n = 0, Ea = (12976, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3146,26 +3030,26 @@ reactant1 = """ OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 1 2 {1,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CHOOCO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} +1 C 1 0 {3,S} {4,S} {6,S} +2 C 0 0 {3,S} {4,S} {5,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {2,D} +6 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3173,17 +3057,13 @@ n = 1.6, Ea = (5588, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3191,26 +3071,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CHOOCO -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} +1 C 1 0 {3,S} {4,S} {6,S} +2 C 0 0 {3,S} {4,S} {5,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {2,D} +6 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3218,17 +3098,13 @@ n = 1.6, Ea = (36591, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3236,30 +3112,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Troe( @@ -3275,25 +3151,13 @@ T1 = (8430000000.0, 'K'), T2 = (8210000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Methylformate oxidation and pyrolysis submechanism from: - -S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran -Methyl formate oxidation: Speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model -International Journal of Chemical Kinetics, 2010 -DOI: 10.1002/kin.20512 -URL: http://dx.doi.org/10.1002/kin.20512 -Transcribed for RMG by Shamel Merchant on 22 July 2010 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3301,30 +3165,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -3340,17 +3204,13 @@ T1 = (9918000000.0, 'K'), T2 = (3280000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3358,30 +3218,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -3397,17 +3257,13 @@ T1 = (618, 'K'), T2 = (6710000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3415,30 +3271,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 1 2 {1,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -3454,17 +3310,13 @@ T1 = (9330000000.0, 'K'), T2 = (1780000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3472,30 +3324,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -3511,16 +3363,12 @@ T1 = (647, 'K'), T2 = (669000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py index 568e393910..9665b15b84 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py +++ b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas.py @@ -6,31 +6,29 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38,27 +36,13 @@ n = -0.406, Ea = (16599, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Complete Dooley et al. mechanism for methylformate chemistry -MRH - - -H2/O2 MECHANISM OF LI ET AL. IJCK 36:565 (2004) - -********************************************************************************* - -H2-O2 CHAIN REACTIONS -HESSLER, J. PHYS. CHEM. A, 102:4517 (1998) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66,37 +50,38 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(50800, 'cm^3/(mol*s)'), n=2.67, Ea=(6290, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (50800, 'cm^3/(mol*s)'), + n = 2.67, + Ea = (6290, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -104,26 +89,26 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -131,17 +116,13 @@ n = 1.51, Ea = (3430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MICHAEL AND SUTHERLAND, J. PHYS. CHEM. 92:3853 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -149,26 +130,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -176,17 +157,13 @@ n = 2.02, Ea = (13400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -194,26 +171,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -221,19 +198,13 @@ n = 0, Ea = (823, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -H2-O2 DISSOCIATION REACTIONS -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) [MODIFIED] """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -241,26 +212,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -268,17 +239,13 @@ n = 0, Ea = (295, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) [MODIFIED] + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -286,26 +253,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -313,17 +280,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -331,28 +294,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -360,17 +323,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -KEYSER, J. PHYS. CHEM. 92:1193 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -378,30 +337,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -420,19 +379,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FORMATION AND CONSUMPTION OF H2O2 -HIPPLER ET AL., J. CHEM. PHYS. 93:1755 (1990) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -440,28 +393,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -469,17 +422,13 @@ n = 0, Ea = (3970, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -487,28 +436,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -516,17 +465,13 @@ n = 0, Ea = (7950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -534,41 +479,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9550000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9550000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -576,30 +522,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -618,17 +564,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HIPPLER AND TROE, J. CHEM. PHYS. LETT. 192:333 (1992) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -636,26 +578,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -663,18 +605,13 @@ n = 0, Ea = (47700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -**************************** CO/HCO REACTIONS ********************************* -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -682,28 +619,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -711,17 +648,13 @@ n = 0, Ea = (23000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -THIS RATE CONSTANT IS MODIFIED PER AN UPDATED VALUE FOR HO2+HO2=H2O2+OH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -729,26 +662,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -756,17 +689,13 @@ n = 1.89, Ea = (-1158.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LEAST SQUARES FIT TO AVAILABLE EXPERIMENTAL RESULTS + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -774,28 +703,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -803,17 +732,13 @@ n = 0, Ea = (410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TIMONEN ET AL., JPC, 92:651 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -821,26 +746,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -848,17 +773,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TIMONEN ET AL., JPC, 91:692 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -866,26 +787,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -893,17 +814,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -911,28 +828,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -940,17 +857,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -958,26 +871,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -985,17 +898,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -ALL REACTIONS FROM TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1003,34 +912,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1038,17 +947,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1056,32 +961,32 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1089,18 +994,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HCO+CH3 = CO+CH4 1.200E+14 0.00 0.000E+00 -^^ APPROACHES COLLISION LIMIT CHANGED TO THE VALUE OF S.A. MULENKO, //REV ROUM PHYS 1987 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1108,34 +1008,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1143,17 +1043,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1161,30 +1057,30 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1192,17 +1088,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GLARBORG ET AL'S PAPER (C&F, 132:629, 2003) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1210,24 +1102,24 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1235,21 +1127,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451-461 (2008) -DIRECTION CHANGE -O2CHO = HCO+O2 1.396E+29 -4.55 4.630E+04 -REV/ 1.200E+11 0.00 -1.100E+03 / """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1257,36 +1141,36 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1294,17 +1178,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1312,26 +1192,26 @@ reactant1 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1339,17 +1219,13 @@ n = 0, Ea = (40150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 3.744E+03 1.95 7.145E+03 / + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1357,28 +1233,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1386,22 +1262,13 @@ n = 1.9, Ea = (2748.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 2.871E+06 2.09 -7.012E+03 / - - -***************************** CH2O REACTIONS ********************************** -IRDAM ET AL., IJCK 1993, 25, 285 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1409,28 +1276,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1438,17 +1305,13 @@ n = 0, Ea = (3080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1456,30 +1319,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1487,17 +1350,13 @@ n = 1.18, Ea = (-447, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1505,30 +1364,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1536,17 +1395,13 @@ n = 3, Ea = (52000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HIDAKA ET AL. COMBUST FLAME 92:365 (1993) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1554,45 +1409,46 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41100, 'cm^3/(mol*s)'), n=2.5, Ea=(10210, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41100, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10210, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -EITENEER ET AL, JPC A.,1998, 102, 5196 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1600,34 +1456,34 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1635,17 +1491,13 @@ n = 5.42, Ea = (998, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FISCHER ET AL. IJCK, 32:713 (2000) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1653,28 +1505,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OCH2O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 O 1 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1682,21 +1534,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451-461 (2008) -DIRECTION CHANGE -OCH2O2H = CH2O+HO2 1.278E+18 -1.80 1.046E+04 -REV/ 1.500E+11 0.00 1.190E+04 / """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1704,37 +1548,38 @@ reactant1 = """ OCH2O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 O 1 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ HOCH2O2 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {7,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(300000000000.0, 's^-1'), n=0, Ea=(8600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (300000000000.0, 's^-1'), + n = 0, + Ea = (8600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1742,38 +1587,38 @@ reactant1 = """ HOCH2O2 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {7,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HOCH2O2H -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 O 0 2 {2,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1781,17 +1626,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 4.241E+08 0.95 2.620E+04 / + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1799,30 +1640,30 @@ reactant1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCH2O2H -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 O 0 2 {2,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1830,21 +1671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 1.046E+14 -0.84 3.487E+04 / -DIRECTION CHANGE -HOCH2O2H = HOCH2O+OH 1.023E+21 -1.92 4.249E+04 -REV/ 1.000E+13 0.00 0.000E+00 / """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1852,28 +1685,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1881,19 +1714,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -****************************** CH4 REACTIONS ********************************** -SLAGLE ET AL., JPC, 91:4375 (1987) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1901,30 +1728,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -1932,17 +1759,13 @@ n = -1.57, Ea = (29230, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1950,48 +1773,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.351, 'cm^3/(mol*s)'), n=3.524, Ea=(7380, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.351, 'cm^3/(mol*s)'), + n = 3.524, + Ea = (7380, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -WKM NOT SURE WHAT NUMBER I WILL USE YET -SCIRE ET AL. IJCK, 33:75 (2001) -CH3+O2 = CH2O+OH 3.740E+11 0.00 1.4640E+04 -CH3+O2 = CH2O+OH 4.110E+11 0.00 1.384E+04 // HENRY -WKM -FROM KLIPPENSTEIN. MAY NOT BE THE FINAL NUMBER BUT SHOULD BE PRETTY CLOSE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1999,32 +1818,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2032,24 +1851,13 @@ n = 0.76, Ea = (-2325, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -JIM SCIRE (PH.D. THESIS, 2002) ONLY FOR 1000 K -CH3+HO2 = CH3O+OH 1.480E+13 0.00 0.000E+00 - -ZHU AND LIN (2001, J.PHYS.CHEM. A 105) -CH3+HO2 = CH3O+OH 6.14244E+10 0.76 -2.325E+03 //1000-3000K -CH3+HO2 = CH3O+OH 1.78853E+14 -0.24 -3.6167E+02 //300-1000K -LI ET AL. (IJCK, SUBMITTED) BY MODIFING ZHU & LIN'S TO MATCH JIM'S VALUE AT 1000K """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2057,30 +1865,30 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2088,17 +1896,13 @@ n = 1.97, Ea = (11210, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -SCHATZ ET AL., JPC, 88:221 (1984) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2106,30 +1910,30 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2137,17 +1941,13 @@ n = 0.5, Ea = (10290, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -KLEMM ET AL. 18TH SYMP. (INT) COMBUST. P785 (1981) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2155,32 +1955,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2188,17 +1988,13 @@ n = 1.96, Ea = (2639, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FELDER AND MADRONICH, CST, 50:135 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2206,32 +2002,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2239,17 +2035,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -SCIRE ET AL. IJCK, 33:75 (2001) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2257,34 +2049,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2292,17 +2084,13 @@ n = 0, Ea = (18580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2310,52 +2098,52 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(14.4, 'cm^3/(mol*s)'), n=3.1, Ea=(6935, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (14.4, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (6935, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2363,36 +2151,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2400,20 +2188,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE -DIVIDED BY 2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2421,30 +2202,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2452,18 +2233,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HOYERMANN ET AL, 18TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2471,38 +2247,38 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2510,18 +2286,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG, W., HAMPSON, R.F., J. PHYS. CHEM. REF. DATA, 15, 1087 (1986). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2529,40 +2300,40 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2570,18 +2341,13 @@ n = 0, Ea = (18480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG, W., HAMPSON, R.F., J. PHYS. CHEM. REF. DATA, 15, 1087 (1986). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2589,42 +2355,42 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2632,19 +2398,13 @@ n = 0, Ea = (13710, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY, PART 2, -METHANOL, J. PHYS. CHEM. REF. DATA, VOL. 16 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2652,38 +2412,38 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2691,19 +2451,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KEIFFER, M.; MISCAMPBELL, A.J.; PILLING, M.J. -J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2711,36 +2465,36 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2748,21 +2502,13 @@ n = 0, Ea = (-1570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM LIGHTFOOT,P.D.; COX,R.A.; CROWLEY,J.N.; DESTRIAU,M.; -HAYMAN,G.D.; JENKIN,M.E.; MOORTGAT,G.K.; ZABEL,F. -ORGANIC PEROXY RADICALS: KINETICS, SPECTROSCOPY AND TROPOSPHERIC CHEMISTRY -ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2770,46 +2516,46 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2817,18 +2563,13 @@ n = -1.61, Ea = (-1051, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2836,46 +2577,46 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2883,18 +2624,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2902,32 +2638,32 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2935,19 +2671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM ANALOGY TO HCO+C2H3 -(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2955,32 +2685,32 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2988,19 +2718,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM ANALOGY TO HCO+C2H3 -(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3008,34 +2732,34 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3043,19 +2767,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM ANALOGY TO HCO+C2H3 -(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3063,28 +2781,28 @@ reactant1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3092,17 +2810,13 @@ n = 0, Ea = (42300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3110,30 +2824,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3141,19 +2855,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -******************************* CH2OH REACTIONS ******************************* -TSANG, JPC REF. DATA, 16:471 (1987) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3161,30 +2869,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3192,17 +2900,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3210,30 +2914,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3241,17 +2945,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3259,32 +2959,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3292,17 +2992,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3310,32 +3006,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3354,20 +3050,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GROTHEER ET AL., JPC, 92:4028 (1988) -USED IN NORTON AND DRYER, IJCK, 22:219 (1990) -HOWEVER, THEY ONLY USED THE HIGH TEMPERATURE PORTION OF THE FIT. THE HIGH -TEMPERATURE PORTION ALONE IS 75% OF THE TOTAL AT 700K, 92.8% AT 1000 K + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3375,34 +3064,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3410,17 +3099,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3428,34 +3113,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3463,17 +3148,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LI ET AL. (IJCK,SUBMITTED) STUDY BY KEEPING THE BRANCHING RATIO IF USING FRIEDRICHS ET AL. (2004) BELOW + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3481,34 +3162,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3516,17 +3197,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FRIEDRICHS ET AL. (IJCK, 2004, 36, 157) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3534,38 +3211,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3573,19 +3250,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -*** ETHYLENE GLYCOL FORMATION -TSANG, JPC REF. DATA, 16:471 (1987) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3593,38 +3264,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3632,17 +3303,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3650,34 +3317,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3685,18 +3352,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3704,30 +3366,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3735,19 +3397,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -****************************** CH3O REACTIONS ********************************* -WANTUCK ET AL., JPC, 91:4653 (1987) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3755,30 +3411,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3786,17 +3442,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3804,32 +3456,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3837,17 +3489,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3855,32 +3503,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3899,17 +3547,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WANTUCK ET AL., JPC, 91:4653 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3917,34 +3561,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3952,17 +3596,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3970,32 +3610,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4003,17 +3643,13 @@ n = 0, Ea = (11800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4021,34 +3657,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4056,17 +3692,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4074,38 +3706,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4113,17 +3745,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4131,32 +3759,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4164,19 +3792,13 @@ n = 0, Ea = (6095, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -****************************** CH3OH REACTIONS ******************************** -WARNATZ, IN GARDINER, JR. COMBUSTION CHEMISTRY (1984) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4184,32 +3806,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4217,17 +3839,13 @@ n = 0, Ea = (6095, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4235,45 +3853,46 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(388000, 'cm^3/(mol*s)'), n=2.5, Ea=(3080, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (388000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (3080, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4281,34 +3900,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4316,17 +3935,13 @@ n = 2.1, Ea = (496.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -BOTT AND COHEN, IJCK, 23:1075 (1991) {356} + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4334,34 +3949,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4369,17 +3984,13 @@ n = 1.8, Ea = (-596, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4387,34 +3998,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4422,17 +4033,13 @@ n = 0, Ea = (44900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4440,49 +4047,50 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9635, 'cm^3/(mol*s)'), n=2.9, Ea=(13110, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9635, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (13110, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4490,36 +4098,36 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4527,17 +4135,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CATHONNET ET AL., J. CHIM. PHYS., 79:475 (1982) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4545,77 +4149,52 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(31.9, 'cm^3/(mol*s)'), n=3.17, Ea=(7172, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (31.9, 'cm^3/(mol*s)'), + n = 3.17, + Ea = (7172, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -CH3OH+HO2 = CH2OH+H2O2 7.000E+13 0.00 1.940E+04 // 10 ATM - -CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 // 5 ATM -FIG 4.2 (949K) -CH3OH+HO2 = CH2OH+H2O2 3.000E+09 0.00 0.000E+00 -FIG 4.1 (1043K) -CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 -FIG 4.3 (907K) -CH3OH+HO2 = CH2OH+H2O2 9.000E+08 0.00 0.000E+00 -FIG 4.4 (911K) -CH3OH+HO2 = CH2OH+H2O2 1.000E+09 0.00 0.000E+00 -FIG 4.5 (860K) & FIG 4.6 (858K) & FIG 4.7(857K) -CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 -FIG 4.8 (809K) & FIG4.9 (810K) -CH3OH+HO2 = CH2OH+H2O2 4.500E+08 0.00 0.000E+00 -FIG 4.10 (811K) -CH3OH+HO2 = CH2OH+H2O2 3.500E+08 0.00 0.000E+00 -FIG 4.11 (783K) & FIG 4.12 -CH3OH+HO2 = CH2OH+H2O2 2.500E+08 0.00 0.000E+00 -FIG 4.13 -CH3OH+HO2 = CH2OH+H2O2 3.000E+08 0.00 0.000E+00 -%COMBINED (PRESENT FIT) -CH3OH+HO2 = CH2OH+H2O2 1.550E+13 0.00 1.695E+04 -PW -CH3OH+HO2 = CH2OH+H2O2 7.760E+12 0.00 1.582E+04 -TSANG, JPC REF. DATA, 16:471 (1987) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4623,40 +4202,40 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4664,17 +4243,13 @@ n = 0, Ea = (4060, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4682,34 +4257,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4717,17 +4292,13 @@ n = 0.1, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GRI-1.2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4735,47 +4306,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2460000.0, 'cm^3/(mol*s)'), n=2, Ea=(8270, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2460000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (8270, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4783,34 +4355,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4818,17 +4390,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4836,30 +4404,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4867,17 +4435,13 @@ n = 1.6, Ea = (5420, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4885,30 +4449,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4916,17 +4480,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4934,32 +4494,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4967,17 +4527,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4985,32 +4541,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5018,17 +4574,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5036,30 +4588,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5067,17 +4619,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5085,26 +4633,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5112,17 +4660,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -*************************** CH/CH2/CH2(S) REACTIONS ******************************* + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5130,28 +4674,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5159,17 +4703,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5177,41 +4717,42 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(7230, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (500000, 'cm^3/(mol*s)'), + n = 2, + Ea = (7230, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5219,28 +4760,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5248,17 +4789,13 @@ n = 0, Ea = (1500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5266,30 +4803,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5297,17 +4834,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5315,30 +4848,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5346,17 +4879,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5364,30 +4893,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5395,17 +4924,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REACTIONS OF CH2(S) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5413,28 +4938,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5442,17 +4967,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5460,30 +4981,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5491,17 +5012,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5509,26 +5026,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5536,17 +5053,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2(S)+H = CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5554,26 +5067,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5581,17 +5094,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5599,28 +5108,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5628,17 +5137,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5646,28 +5151,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5675,17 +5180,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5693,32 +5194,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5726,17 +5227,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5744,28 +5241,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5773,17 +5270,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5791,30 +5284,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5822,17 +5315,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5840,26 +5329,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5867,23 +5356,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -HEALY ET AL C&F, 155: 451 461 (2008) -////////////////////////////////// CH REACTIONS////////////////////////////////////////////////////////// - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5891,26 +5370,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -5924,22 +5403,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5947,28 +5417,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5976,18 +5446,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5995,26 +5460,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -6022,18 +5487,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6041,24 +5501,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ -C(T) -1 C 4T +C +1 C 4V 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6066,18 +5526,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6085,24 +5540,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6110,18 +5565,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6129,26 +5579,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6156,18 +5606,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6175,28 +5620,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6204,18 +5649,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6223,28 +5663,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6252,18 +5692,13 @@ n = 0, Ea = (685, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6271,26 +5706,26 @@ reactant1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6298,22 +5733,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -//////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// -WKM -////////////////////////////// HCOOH REACTIONS //////////////////////////////////////////////////////// - -FORMIC ACID REACTIONS, FROM LI DME """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6321,26 +5747,26 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6348,17 +5774,13 @@ n = -1.11, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6366,24 +5788,24 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6394,17 +5816,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6412,40 +5830,36 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.5e+16, 'cm^3/(mol*s)'), n=0, Ea=(57000, 'cal/mol'), T0=(1, 'K')), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6453,37 +5867,38 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.593e+18, 's^-1'), n=-0.46, Ea=(108300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.593e+18, 's^-1'), + n = -0.46, + Ea = (108300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6491,36 +5906,36 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6528,17 +5943,13 @@ n = 2.06, Ea = (916, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6546,36 +5957,36 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6583,17 +5994,13 @@ n = 1.51, Ea = (-962, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6601,34 +6008,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6636,17 +6043,13 @@ n = 2.1, Ea = (4868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6654,34 +6057,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6689,17 +6092,13 @@ n = -0.35, Ea = (2988, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6707,53 +6106,54 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 5.8, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6761,38 +6161,38 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6800,17 +6200,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6818,34 +6214,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6853,17 +6249,13 @@ n = -1.9, Ea = (2975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6871,36 +6263,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6908,20 +6300,13 @@ n = 1.9, Ea = (7530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6929,36 +6314,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6966,20 +6351,13 @@ n = 2.4, Ea = (5830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM "REACTION RATES OF ATOMIC OXYGEN WITH STRAIGHT CHAIN ALKANES -AND FLUOROMETHANES AT HIGH TEMPERAURES" -CHEM. PHYS. LETT. 204, 241-247 (1993) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6987,38 +6365,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7026,18 +6404,13 @@ n = 1.9, Ea = (950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7045,38 +6418,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7084,21 +6457,13 @@ n = 0, Ea = (51870, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH,D.L.; COBOS,C.J.; COX,R.A.; ESSER,C.; FRANK,P.; JUST,TH.; KERR,J.A. -PILLING,M.J.; TROE,J.; WALKER,R.W.; WARNATZ,J. -EVALUATED KINETIC DATA FOR COMBUSTION MODELLING -J. PHYS. CHEM. REF. DATA 21, 411-429 (1992) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7106,56 +6471,56 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.51e-07, 'cm^3/(mol*s)'), n=6, Ea=(6047, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.51e-07, 'cm^3/(mol*s)'), + n = 6, + Ea = (6047, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7163,55 +6528,54 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(34.6, 'cm^3/(mol*s)'), n=3.61, Ea=(16920, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (34.6, 'cm^3/(mol*s)'), + n = 3.61, + Ea = (16920, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM J. AGUILERA-IPARRAGUIRRE, H.J. CURRAN, W. KLOPPER, J.M. SIMMIE -JOURNAL OF PHYSICAL CHEMISTRY A 2008, VOL 112(30) 7047 7054. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7219,60 +6583,60 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19.4, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19.4, 'cm^3/(mol*s)'), + n = 3.64, + Ea = (17100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7280,44 +6644,44 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7325,18 +6689,13 @@ n = 0, Ea = (7090, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7344,38 +6703,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7383,19 +6742,13 @@ n = 0, Ea = (-260, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7403,40 +6756,40 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7444,19 +6797,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM MILLER, J.A. AND BOWMAN, C.T., MECHANISM AND MODELING -OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/CI, FALL 1988. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7464,34 +6811,34 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7499,17 +6846,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7517,40 +6860,40 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7558,17 +6901,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7576,42 +6915,42 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7619,21 +6958,13 @@ n = 0, Ea = (71530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG, W.; HAMPSON, R.F. -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. -PART I. METHANE AND RELATED COMPOUNDS -J. PHYS. CHEM. REF. DATA 15, 1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7641,55 +6972,54 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(11800, 'cm^3/(mol*s)'), n=2.45, Ea=(-2921, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (11800, 'cm^3/(mol*s)'), + n = 2.45, + Ea = (-2921, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM ZHU, R.S.; XU, Z.F.; LIN, M.C -J. CHEM. PHYS. 120:6566:6573 (2004) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7697,34 +7027,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7732,18 +7062,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7751,34 +7076,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7786,18 +7111,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7805,38 +7125,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7844,18 +7164,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3+HO2 PRODUCTS + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7863,44 +7178,44 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7908,18 +7223,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3+HO2 PRODUCTS + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7927,38 +7237,38 @@ reactant1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7966,18 +7276,13 @@ n = 0, Ea = (1097, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HARTMANN ET AL. 1990 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7985,30 +7290,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8016,18 +7321,13 @@ n = 0, Ea = (6336, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8035,30 +7335,30 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8066,18 +7366,13 @@ n = 0, Ea = (6400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8085,32 +7380,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8118,20 +7413,13 @@ n = -13.82, Ea = (14620, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8139,44 +7427,44 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8184,18 +7472,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8203,46 +7486,46 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8250,19 +7533,13 @@ n = 0, Ea = (18480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH4+CH3O2 -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8270,48 +7547,48 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8319,18 +7596,13 @@ n = 0, Ea = (13710, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8338,42 +7610,42 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8381,18 +7653,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8400,66 +7667,66 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.6, 'cm^3/(mol*s)'), + n = 3.76, + Ea = (17200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8467,34 +7734,34 @@ reactant1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8502,18 +7769,13 @@ n = 0, Ea = (42300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8521,32 +7783,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8554,20 +7816,13 @@ n = -11.5, Ea = (14600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8575,36 +7830,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -8618,26 +7873,13 @@ ), Arrhenius(A=(0.4, 'cm^3/(mol*s)'), n=3.88, Ea=(13620, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8645,36 +7887,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8682,20 +7924,13 @@ n = -0.31, Ea = (6150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8703,52 +7938,50 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(826.5, 'cm^3/(mol*s)'), n=2.41, Ea=(5285, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (826.5, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5285, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8756,44 +7989,42 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.203e+36, 's^-1'), n=-8.13, Ea=(27020, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.203e+36, 's^-1'), + n = -8.13, + Ea = (27020, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8801,48 +8032,46 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.52e+41, 's^-1'), n=-10.2, Ea=(43710, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.52e+41, 's^-1'), + n = -10.2, + Ea = (43710, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8850,48 +8079,46 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.815e+38, 's^-1'), n=-8.45, Ea=(37890, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.815e+38, 's^-1'), + n = -8.45, + Ea = (37890, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8899,48 +8126,46 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4e+43, 's^-1'), n=-10.46, Ea=(45580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4e+43, 's^-1'), + n = -10.46, + Ea = (45580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8948,48 +8173,46 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.848e+30, 's^-1'), n=-6.08, Ea=(20660, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.848e+30, 's^-1'), + n = -6.08, + Ea = (20660, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8997,48 +8220,46 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.98e+34, 's^-1'), n=-7.25, Ea=(23250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.98e+34, 's^-1'), + n = -7.25, + Ea = (23250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9046,48 +8267,46 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.188e+34, 's^-1'), n=-9.02, Ea=(29210, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.188e+34, 's^-1'), + n = -9.02, + Ea = (29210, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9095,42 +8314,42 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(36300000000000.0, 's^-1'), n=0, Ea=(57200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (36300000000000.0, 's^-1'), + n = 0, + Ea = (57200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM LIFSHITZ ET AL. 1983 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9138,38 +8357,38 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(7407000000000.0, 's^-1'), n=0, Ea=(53800, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7407000000000.0, 's^-1'), + n = 0, + Ea = (53800, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9177,36 +8396,36 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9214,18 +8433,13 @@ n = 0, Ea = (3610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BALDWIN ET AL. 1984. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9233,34 +8447,34 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9268,18 +8482,13 @@ n = 0, Ea = (9680, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BALDWIN ET AL. 1984. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9287,38 +8496,38 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9326,18 +8535,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN, ANALOGY TO ETHENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9345,44 +8549,44 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9390,18 +8594,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN, ANALOGY TO ETHENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9409,50 +8608,50 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9460,18 +8659,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN, ANALOGY TO ETHENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9479,40 +8673,40 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9520,19 +8714,13 @@ n = 0, Ea = (11830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BALDWIN, KEEN AND WALKER, -J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9540,42 +8728,42 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9583,17 +8771,13 @@ n = 0, Ea = (6750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9601,22 +8785,22 @@ reactant1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9624,19 +8808,13 @@ n = 0, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BALDWIN, KEEN AND WALKER, -J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9644,22 +8822,22 @@ reactant1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9667,19 +8845,13 @@ n = 0, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BALDWIN, KEEN AND WALKER, -J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9687,28 +8859,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9716,18 +8888,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9735,34 +8902,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9770,18 +8937,13 @@ n = 0, Ea = (3110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM WHYSTOCK ET AL. 1976. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9789,34 +8951,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9824,18 +8986,13 @@ n = 0, Ea = (1868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9843,36 +9000,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9880,18 +9037,13 @@ n = 1.8, Ea = (1300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TAYLOR ET AL. 1996. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9899,36 +9051,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9936,18 +9088,13 @@ n = 0, Ea = (39150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9955,54 +9102,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1760, 'cm^3/(mol*s)'), n=2.79, Ea=(4950, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1760, 'cm^3/(mol*s)'), + n = 2.79, + Ea = (4950, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10010,38 +9157,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10049,18 +9196,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10068,44 +9210,44 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10113,18 +9255,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10132,48 +9269,48 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10181,19 +9318,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. -ANALOGY TO CH3CHO+CH3O2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10201,36 +9332,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10238,22 +9369,13 @@ n = -1.08, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -REACTION AND RATE TAKEN FROM NUIG BUT NAMING SCHEME CHANGED -HOCHO CHANGED TO HCOOH -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TAYLOR ET AL. 1996. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10261,50 +9383,50 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(172000, 'cm^3/(mol*s)'), n=2.4, Ea=(815, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (172000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (815, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TAYLOR ET AL. 1996. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10312,32 +9434,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10345,19 +9467,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10365,32 +9481,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10398,19 +9514,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10418,38 +9528,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10457,19 +9567,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10477,30 +9581,30 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10508,17 +9612,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10526,40 +9626,40 @@ reactant1 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10567,17 +9667,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10585,42 +9681,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10628,17 +9724,13 @@ n = 0, Ea = (9936, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10646,44 +9738,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10691,17 +9783,13 @@ n = 0, Ea = (18480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10709,42 +9797,42 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10752,19 +9840,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY WITH CH3O2 + CH2O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10772,50 +9854,50 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10823,19 +9905,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10843,32 +9919,32 @@ reactant1 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, product1 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10876,20 +9952,13 @@ n = 0, Ea = (40150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 1.450E+12 0.04 9.460E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SAHETCHIAN ET AL. 1992 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10897,26 +9966,26 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10924,19 +9993,13 @@ n = 0, Ea = (12300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 3.618E+07 1.76 1.338E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10944,38 +10007,38 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10983,18 +10046,13 @@ n = 0, Ea = (4200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11002,30 +10060,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11033,18 +10091,13 @@ n = 0, Ea = (3400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM WARNATZ, J., UNPUBLISHED + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11052,30 +10105,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11083,17 +10136,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11101,30 +10150,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11132,17 +10181,13 @@ n = 0, Ea = (1350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11150,30 +10195,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11181,17 +10226,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11199,32 +10240,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11232,17 +10273,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11250,32 +10287,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11283,17 +10320,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11301,34 +10334,34 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11336,17 +10369,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11354,34 +10383,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11389,17 +10418,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11407,28 +10432,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11436,17 +10461,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11454,32 +10475,32 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11487,17 +10508,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11505,34 +10522,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11540,18 +10557,13 @@ n = 0, Ea = (850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HIDAKA ?? + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11559,30 +10571,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11590,18 +10602,13 @@ n = 0, Ea = (-515, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SMITH ET AL., GRI MECH 2.11 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11609,30 +10616,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11640,18 +10647,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SMITH ET AL., GRI MECH 2.11 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11659,32 +10661,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11692,19 +10694,13 @@ n = 1.93, Ea = (12950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KNYAZEV,V.D.; BENCSURA,A.; STOLIAROV,S.I.; SLAGLE,I.R. -J. PHYS. CHEM. 100, 11346-1135 (1996) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11712,32 +10708,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11745,18 +10741,13 @@ n = 1.88, Ea = (183, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. 2005 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11764,32 +10755,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -11797,18 +10788,13 @@ n = 1.88, Ea = (183, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. 2005 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11816,47 +10802,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1800000.0, 'cm^3/(mol*s)'), n=2, Ea=(2500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -FROM LI DME PAPER + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11864,52 +10851,52 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6.62, 'cm^3/(mol*s)'), n=3.7, Ea=(9500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6.62, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (9500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11917,34 +10904,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11952,17 +10939,13 @@ n = 0, Ea = (58200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11970,40 +10953,40 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12011,18 +10994,13 @@ n = 0, Ea = (6750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12030,42 +11008,42 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12073,19 +11051,13 @@ n = 0, Ea = (17190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12093,48 +11065,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12142,19 +11114,13 @@ n = 0, Ea = (17190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12162,46 +11128,46 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12209,17 +11175,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12227,42 +11189,42 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12270,17 +11232,13 @@ n = 0, Ea = (17110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12288,48 +11246,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12337,17 +11295,13 @@ n = 0, Ea = (17110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12355,36 +11309,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12392,17 +11346,13 @@ n = 0, Ea = (17190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12410,32 +11360,32 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12443,18 +11393,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12462,32 +11407,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12495,18 +11440,13 @@ n = -1.39, Ea = (1015, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12514,32 +11454,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12547,18 +11487,13 @@ n = 1.61, Ea = (-384, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12566,32 +11501,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12599,18 +11534,13 @@ n = 0.29, Ea = (11, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -WANG ET AL. EASTERN ESTATES MEETING COMBUSTION INSTITUTE, PAPER 129 (1999) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12618,36 +11548,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12655,17 +11585,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12673,30 +11599,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12704,18 +11630,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12723,32 +11644,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12756,18 +11677,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12775,30 +11691,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12806,17 +11722,13 @@ n = 1.5, Ea = (30100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12824,28 +11736,28 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12853,18 +11765,13 @@ n = -1.4, Ea = (28950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12872,42 +11779,42 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(6940000.0, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6940000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12915,28 +11822,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12944,18 +11851,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12963,30 +11865,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12994,17 +11896,13 @@ n = 2, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13012,30 +11910,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13043,17 +11941,13 @@ n = 0, Ea = (12000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13061,44 +11955,44 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.000483, 'cm^3/(mol*s)'), n=4, Ea=(-2000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.000483, 'cm^3/(mol*s)'), + n = 4, + Ea = (-2000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13106,44 +12000,44 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(504000, 'cm^3/(mol*s)'), n=2.3, Ea=(13500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (504000, 'cm^3/(mol*s)'), + n = 2.3, + Ea = (13500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13151,30 +12045,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -13182,18 +12076,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SMITH ET AL., GRI MECH 2.11 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13201,40 +12090,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13242,17 +12131,13 @@ n = 0, Ea = (52800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13260,40 +12145,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13301,17 +12186,13 @@ n = 0, Ea = (50150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13319,40 +12200,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13360,19 +12241,13 @@ n = 0.27, Ea = (600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13380,40 +12255,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13421,19 +12296,13 @@ n = 0.15, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13441,40 +12310,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13482,19 +12351,13 @@ n = 0.3, Ea = (1634, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13502,38 +12365,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13541,19 +12404,13 @@ n = 1.8, Ea = (5098, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13561,38 +12418,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13600,19 +12457,13 @@ n = 1.65, Ea = (2827, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13620,38 +12471,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13659,19 +12510,13 @@ n = 1.6, Ea = (3038, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13679,57 +12524,56 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12300, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12300, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13737,57 +12581,56 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13795,42 +12638,42 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13838,19 +12681,13 @@ n = 0, Ea = (24000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13858,64 +12695,62 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12300, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12300, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 -ANOLOGY TO C2H5OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13923,64 +12758,62 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 -ANOLOGY TO C2H5OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13988,48 +12821,48 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14037,20 +12870,13 @@ n = 0, Ea = (24000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 -ANOLOGY TO C2H5OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14058,38 +12884,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14097,17 +12923,13 @@ n = 1.7, Ea = (5459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14115,38 +12937,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14154,17 +12976,13 @@ n = 1.85, Ea = (1824, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14172,38 +12990,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14211,17 +13029,13 @@ n = 2, Ea = (4448, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14229,57 +13043,58 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(133, 'cm^3/(mol*s)'), n=3.18, Ea=(9362, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (133, 'cm^3/(mol*s)'), + n = 3.18, + Ea = (9362, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14287,57 +13102,58 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(444, 'cm^3/(mol*s)'), n=2.9, Ea=(7690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (444, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (7690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14345,57 +13161,58 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(134, 'cm^3/(mol*s)'), n=2.92, Ea=(7452, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (134, 'cm^3/(mol*s)'), + n = 2.92, + Ea = (7452, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14403,50 +13220,50 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14454,19 +13271,13 @@ n = 0, Ea = (13400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE -1/2 OF C4H10+C2H5 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14474,50 +13285,50 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14525,18 +13336,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14544,30 +13350,30 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14575,18 +13381,13 @@ n = -2.84, Ea = (1240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14594,30 +13395,30 @@ reactant1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -14628,19 +13429,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14648,49 +13443,48 @@ reactant1 = """ O2C2H4OH -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {10,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e+16, 's^-1'), n=-1, Ea=(30000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e+16, 's^-1'), + n = -1, + Ea = (30000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -BASED ON C3H6OH+O2 REACTION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14698,51 +13492,52 @@ reactant1 = """ O2C2H4OH -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {10,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3125000000.0, 's^-1'), n=0, Ea=(18900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3125000000.0, 's^-1'), + n = 0, + Ea = (18900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14750,53 +13545,52 @@ reactant1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3810000.0, 'cm^3/(mol*s)'), n=2, Ea=(1641, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3810000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1641, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -ANALOGY TO CH2OH+O2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14804,55 +13598,56 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(125000, 'cm^3/(mol*s)'), n=2.48, Ea=(445, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (125000, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (445, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14860,54 +13655,54 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(980000, 'cm^3/(mol*s)'), n=2.43, Ea=(5160, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (980000, 'cm^3/(mol*s)'), + n = 2.43, + Ea = (5160, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14915,40 +13710,40 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14956,18 +13751,13 @@ n = 0.21, Ea = (4890, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14975,46 +13765,46 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15022,17 +13812,13 @@ n = 0, Ea = (9784, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15040,48 +13826,48 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15089,18 +13875,13 @@ n = 0, Ea = (6460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15108,42 +13889,42 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15151,17 +13932,13 @@ n = 0, Ea = (48500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15169,44 +13946,44 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15214,18 +13991,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO ETHANE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15233,50 +14005,50 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15284,20 +14056,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 6.397E+14 -0.75 1.383E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO ETHANE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15305,32 +14070,32 @@ reactant1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15338,18 +14103,13 @@ n = 0, Ea = (31000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO PROPANE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15357,36 +14117,36 @@ reactant1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15394,17 +14154,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15412,60 +14168,60 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15473,18 +14229,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15492,48 +14243,48 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15541,18 +14292,13 @@ n = 0, Ea = (9000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15560,46 +14306,46 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, product1 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15607,18 +14353,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15626,51 +14367,52 @@ reactant1 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product1 = """ CH3COCH2O -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 C 0 {2,S} {5,S} {9,S} {10,S} -5 O 1 {4,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (43000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15678,34 +14420,34 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3COCH2O -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 C 0 {2,S} {5,S} {9,S} {10,S} -5 O 1 {4,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -15713,17 +14455,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15731,30 +14469,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15762,18 +14500,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15781,36 +14514,36 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15818,17 +14551,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15836,36 +14565,36 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15873,17 +14602,13 @@ n = 0, Ea = (1868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15891,36 +14616,36 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15928,17 +14653,13 @@ n = 0, Ea = (3500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MARINOV ET AL. COMBUST SCI TECH 116:211 1996 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15946,40 +14667,40 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15987,17 +14708,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MARINOV ET AL. COMBUST SCI TECH 116:211 1996 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16005,38 +14722,38 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16044,19 +14761,13 @@ n = 1.5, Ea = (-962, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TAYLOR ET AL. 1996. -ANALOGY WITH CH3CHO+OH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16064,38 +14775,38 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16103,17 +14814,13 @@ n = 0, Ea = (40700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16121,40 +14828,40 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16162,18 +14869,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3CHO+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16181,42 +14883,42 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16224,18 +14926,13 @@ n = 1.78, Ea = (5911, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3CHO+CH3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16243,44 +14940,44 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16288,18 +14985,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16307,44 +14999,44 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16352,18 +15044,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16371,46 +15058,46 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16418,18 +15105,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16437,28 +15119,28 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16466,18 +15148,13 @@ n = 0, Ea = (4810, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16485,36 +15162,36 @@ reactant1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16522,18 +15199,13 @@ n = -2.72, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -ALZUETA & GLARBORG IJCK 32: 498-522, 2000. -PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16541,34 +15213,34 @@ reactant1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16576,17 +15248,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MARINOV ET AL. COMBUST SCI TECH 116:211 1996 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16594,34 +15262,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16629,17 +15297,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16647,40 +15311,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16688,18 +15352,13 @@ n = 0, Ea = (4200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16707,40 +15366,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16748,18 +15407,13 @@ n = 0, Ea = (1790, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16767,42 +15421,42 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16810,18 +15464,13 @@ n = 0.76, Ea = (-340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16829,46 +15478,46 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16876,18 +15525,13 @@ n = 1.78, Ea = (5911, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16895,44 +15539,44 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16940,18 +15584,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16959,48 +15598,48 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17008,18 +15647,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17027,50 +15661,50 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17078,18 +15712,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17097,52 +15726,52 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17150,18 +15779,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ACETALDEHYDE ANALOG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17169,54 +15793,54 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17224,18 +15848,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ACETALDEHYDE ANALOG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17243,56 +15862,56 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17300,18 +15919,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17319,42 +15933,42 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17362,18 +15976,13 @@ n = 0, Ea = (40700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17381,54 +15990,54 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17436,18 +16045,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17455,48 +16059,48 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17504,18 +16108,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17523,32 +16122,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17556,17 +16155,13 @@ n = 0, Ea = (4810, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17574,54 +16169,54 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(935000, 'cm^3/(mol*s)'), n=2.29, Ea=(-781, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (935000, 'cm^3/(mol*s)'), + n = 2.29, + Ea = (-781, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17629,52 +16224,52 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(36120, 'cm^3/(mol*s)'), n=2.88, Ea=(2996, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (36120, 'cm^3/(mol*s)'), + n = 2.88, + Ea = (2996, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17682,38 +16277,38 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17721,18 +16316,13 @@ n = 1.36, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17740,42 +16330,42 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17783,18 +16373,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17802,48 +16387,48 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17851,18 +16436,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17870,44 +16450,44 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17915,17 +16495,13 @@ n = 5.73, Ea = (5699, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17933,40 +16509,40 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17974,17 +16550,13 @@ n = 0, Ea = (44910, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17992,46 +16564,46 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18039,18 +16611,13 @@ n = 0, Ea = (4074, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18058,56 +16625,56 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18115,17 +16682,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18133,59 +16696,60 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(44250, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (44250, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18193,44 +16757,44 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18238,17 +16802,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18256,43 +16816,44 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(16000000000000.0, 's^-1'), n=0, Ea=(25500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (16000000000000.0, 's^-1'), + n = 0, + Ea = (25500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18300,44 +16861,44 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18345,18 +16906,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18364,55 +16920,56 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5490, 'cm^3/(mol*s)'), n=2.8, Ea=(5862, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5490, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (5862, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18420,48 +16977,48 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -18469,18 +17026,13 @@ n = 0, Ea = (8499, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18488,34 +17040,34 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18523,17 +17075,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18541,46 +17089,46 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18588,18 +17136,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -1/2 TSANG/HAMPSON CH3O2 + CH2O = CH3O2H + HCO + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18607,52 +17150,52 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -18660,18 +17203,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18679,75 +17217,76 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, reactant2 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product3 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.21e+23, 'cm^3/(mol*s)'), n=-4.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.21e+23, 'cm^3/(mol*s)'), + n = -4.5, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18755,36 +17294,36 @@ reactant1 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18792,17 +17331,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18810,32 +17345,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18843,17 +17378,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18861,50 +17392,44 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, product1 = """ CH2OCH2O2H -1 C 1 {2,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 1 0 {3,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(60000000000.0, 's^-1'), n=0, Ea=(21580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (60000000000.0, 's^-1'), + n = 0, + Ea = (21580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCH2O+O2 = CH3OCHO+HO2 5.000E+10 0.00 5.000E+02 0.0 0.0 0.0 - -HEALY ET AL C&F, 155: 451 461 (2008) -CH3OCHO+H = CH3OCH2O 1.000E+13 0.00 7.838E+03 0.0 0.0 0.0 -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18912,51 +17437,52 @@ reactant1 = """ CH2OCH2O2H -1 C 1 {2,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 1 0 {3,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15000000000000.0, 's^-1'), n=0, Ea=(20760, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15000000000000.0, 's^-1'), + n = 0, + Ea = (20760, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18964,38 +17490,38 @@ reactant1 = """ CH2OCH2O2H -1 C 1 {2,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 1 0 {3,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O2CH2OCH2O2H -1 C 0 {2,S} {6,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {1,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {9,S} {10,S} +2 C 0 0 {3,S} {5,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {11,S} +6 O 0 2 {4,S} {12,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 O 1 2 {5,S} +12 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19003,17 +17529,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19021,51 +17543,52 @@ reactant1 = """ O2CH2OCH2O2H -1 C 0 {2,S} {6,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {1,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {9,S} {10,S} +2 C 0 0 {3,S} {5,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {11,S} +6 O 0 2 {4,S} {12,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 O 1 2 {5,S} +12 H 0 0 {6,S} """, product1 = """ HO2CH2OCHO -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {10,S} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,D} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40000000000.0, 's^-1'), n=0, Ea=(18580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40000000000.0, 's^-1'), + n = 0, + Ea = (18580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19073,36 +17596,36 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19110,163 +17633,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HO2CH2OCHO = OCH2OCHO+OH 2.000E+16 0.00 4.050E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -CH2O+OCHO = OCH2OCHO 1.250E+11 0.00 1.190E+04 - -OCH2OCHO = HOCH2OCO 1.000E+11 0.00 1.400E+04 -REV/ 1.568E+09 0.49 2.067E+04 / - -HEALY ET AL C&F, 155: 451 461 (2008) -HOCH2O+CO = HOCH2OCO 1.500E+11 0.00 4.800E+03 -HEALY ET AL C&F, 155: 451 461 (2008) -CH2OH+CO2 = HOCH2OCO 1.500E+11 0.00 3.572E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., -WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. -CH2OCHO+H = CH3OCHO 1.000E+14 0.00 0.000E+00 - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., -WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. -CH3OCO+H = CH3OCHO 1.000E+14 0.00 0.000E+00 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCHO(+M) = CH3OH+CO(+M) 1.000E+14 0.00 6.250E+04 -LOW / 6.1430E+60 -1.2070E+01 7.5400E+04 / -TROE / 7.8000E-01 8.2800E+09 4.3890E+02 6.7000E+08 / //TROE FALL-OFF REACTION - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., -WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. -CH3O+HCO = CH3OCHO 3.000E+13 0.00 0.000E+00 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3+OCHO = CH3OCHO 1.000E+13 0.00 0.000E+00 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCHO+O2 = CH3OCO+HO2 1.000E+13 0.00 4.970E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCHO+O2 = CH2OCHO+HO2 2.050E+13 0.00 5.200E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -ANOLOGY TO PROPANE -CH3OCHO+OH = CH3OCO+H2O 1.580E+07 1.80 9.340E+02 - -HEALY ET AL C&F, 155: 451 461 (2008) -ANOLOGY TO PROPANE -CH3OCHO+OH = CH2OCHO+H2O 5.270E+09 0.97 1.586E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE TSANG '88 PRIMARY H -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+HO2 = CH3OCO+H2O2 4.820E+03 2.60 1.391E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE TSANG '88 SECONDARY H -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+HO2 = CH2OCHO+H2O2 2.380E+04 2.55 1.649E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -NIST FIT TO TSANG 88 -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+O = CH3OCO+OH 2.755E+05 2.45 2.830E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -NIST FIT TO COHEN/WESTBERG 86 -CH3OCHO+O = CH2OCHO+OH 9.800E+05 2.43 4.750E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -1/2 TSANG'S C3H8+H -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+H = CH3OCO+H2 6.500E+05 2.40 4.471E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -1/2 TSANG'S C3H8+H -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+H = CH2OCHO+H2 6.650E+05 2.54 6.756E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG '88 C3H8 + CH3 = IC3H7 + CH4 -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+CH3 = CH3OCO+CH4 7.550E-01 3.46 5.481E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG '88 C3H8 + CH3 = NC3H7 + CH4 -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+CH3 = CH2OCHO+CH4 4.520E-01 3.65 7.154E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCHO+CH3O = CH3OCO+CH3OH 5.480E+11 0.00 5.000E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCHO+CH3O = CH2OCHO+CH3OH 2.170E+11 0.00 6.458E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -CH3OCHO+CH3O2 = CH3OCO+CH3O2H 4.820E+03 2.60 1.391E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -CH3OCHO+CH3O2 = CH2OCHO+CH3O2H 2.380E+04 2.55 1.649E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG '88 C3H8 + HCO -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+HCO = CH3OCO+CH2O 5.400E+06 1.90 1.701E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG '88 C3H8 + HCO -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+HCO = CH2OCHO+CH2O 1.025E+05 2.50 1.843E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., -WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. -CH3OCO = CH2OCHO 1.629E+12 -0.18 4.067E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -PIERRE GLAUDE'S RATES -CH3+CO2 = CH3OCO 4.760E+07 1.54 3.470E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -PIERRE GLAUDE'S RATES -CH3O+CO = CH3OCO 1.550E+06 2.02 5.730E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH2O+HCO = CH2OCHO 1.500E+11 0.00 1.190E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -ESTIMATE -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +""", ) entry( @@ -19274,36 +17647,36 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19311,18 +17684,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19330,44 +17698,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19375,17 +17743,13 @@ n = 0, Ea = (49640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19393,44 +17757,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19438,17 +17802,13 @@ n = 0, Ea = (52290, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19456,42 +17816,42 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19499,17 +17859,13 @@ n = 2.4, Ea = (4471, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19517,42 +17873,42 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19560,17 +17916,13 @@ n = 2.54, Ea = (6756, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19578,55 +17930,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(549000, 'cm^3/(mol*s)'), n=2.5, Ea=(3140, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (549000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (3140, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19634,42 +17987,42 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19677,17 +18030,13 @@ n = 2.4, Ea = (5505, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19695,44 +18044,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19740,17 +18089,13 @@ n = 0.97, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19758,44 +18103,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19803,17 +18148,13 @@ n = 1.61, Ea = (-35, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19821,60 +18162,60 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(58800, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (58800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19882,60 +18223,60 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19943,62 +18284,62 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(64000, 'cm^3/(mol*s)'), n=2.17, Ea=(7520, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (64000, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (7520, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20006,63 +18347,62 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.904, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7154, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20070,60 +18410,60 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20131,19 +18471,13 @@ n = 0, Ea = (12900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20151,50 +18485,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20202,19 +18536,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20222,50 +18550,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20273,19 +18601,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20293,54 +18615,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20348,19 +18670,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20368,54 +18684,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20423,19 +18739,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20443,56 +18753,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20500,19 +18810,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20520,56 +18824,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20577,19 +18881,13 @@ n = 0, Ea = (16200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20597,50 +18895,50 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20648,18 +18946,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FRED DRYER ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20667,50 +18960,50 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20718,18 +19011,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FRED DRYER ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20737,66 +19025,66 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20804,66 +19092,66 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(58800, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (58800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20871,72 +19159,72 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20944,72 +19232,72 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(58800, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (58800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21017,64 +19305,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21082,18 +19370,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21101,64 +19384,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21166,19 +19449,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM WALKER, R. W., REACTION KINETICS, -VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21186,64 +19463,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21251,18 +19528,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21270,64 +19542,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21335,19 +19607,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM WALKER, R. W., REACTION KINETICS, -VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21355,56 +19621,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21412,19 +19678,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM WALKER, R. W., REACTION KINETICS, -VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21432,56 +19692,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21489,18 +19749,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21508,66 +19763,64 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(55200, 'cm^3/(mol*s)'), n=2.55, Ea=(16480, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (55200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16480, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 1.673E+12 -0.01 9.570E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -ANAOLGY TO C2H6+HO2 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21575,64 +19828,64 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(14750, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (14750, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21640,34 +19893,34 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21675,17 +19928,13 @@ n = 0, Ea = (2160, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21693,40 +19942,40 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21734,19 +19983,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21754,56 +19997,56 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.5e-19, 'cm^3/(mol*s)'), n=0, Ea=(5020, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.5e-19, 'cm^3/(mol*s)'), + n = 0, + Ea = (5020, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21811,42 +20054,42 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21854,19 +20097,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21874,40 +20111,40 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21915,19 +20152,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21935,40 +20166,40 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21976,19 +20207,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21996,47 +20221,48 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.97e+40, 's^-1'), n=-8.6, Ea=(41430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.97e+40, 's^-1'), + n = -8.6, + Ea = (41430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22044,47 +20270,48 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.78e+39, 's^-1'), n=-8.1, Ea=(46580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.78e+39, 's^-1'), + n = -8.1, + Ea = (46580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22092,56 +20319,56 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3e-19, 'cm^3/(mol*s)'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3e-19, 'cm^3/(mol*s)'), + n = 0, + Ea = (3000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22149,58 +20376,58 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22208,18 +20435,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22227,58 +20449,58 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22286,18 +20508,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22305,54 +20522,54 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22360,18 +20577,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22379,45 +20591,46 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(7.71e+69, 's^-1'), n=-16.09, Ea=(140000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7.71e+69, 's^-1'), + n = -16.09, + Ea = (140000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22425,45 +20638,46 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5.62e+71, 's^-1'), n=-16.58, Ea=(139300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.62e+71, 's^-1'), + n = -16.58, + Ea = (139300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22471,38 +20685,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22510,19 +20724,13 @@ n = 1.76, Ea = (-1216, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22530,42 +20738,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22573,19 +20781,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22593,42 +20795,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22636,19 +20838,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22656,38 +20852,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22695,19 +20891,13 @@ n = 0.7, Ea = (5884, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22715,38 +20905,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22754,19 +20944,13 @@ n = 0.7, Ea = (8959, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22774,38 +20958,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22813,19 +20997,13 @@ n = 0.7, Ea = (7632, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22833,53 +21011,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3120000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3120000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22887,55 +21066,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2110000.0, 'cm^3/(mol*s)'), n=2, Ea=(2778, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2110000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2778, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 1.347E+07 1.91 3.027E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22943,55 +21121,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1110000.0, 'cm^3/(mol*s)'), n=2, Ea=(1451, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1110000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1451, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 2.968E+04 2.39 9.916E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22999,58 +21176,56 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(27000, 'cm^3/(mol*s)'), n=2.5, Ea=(12340, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (27000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12340, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 3.576E+03 2.59 1.070E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23058,56 +21233,56 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(18000, 'cm^3/(mol*s)'), n=2.5, Ea=(27620, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (18000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (27620, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23115,56 +21290,56 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9000, 'cm^3/(mol*s)'), n=2.5, Ea=(23590, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (23590, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23172,51 +21347,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(173000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (173000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23224,51 +21400,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.5, Ea=(9790, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (400000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (9790, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23276,51 +21453,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(804000, 'cm^3/(mol*s)'), n=2.5, Ea=(12283, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (804000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12283, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23328,40 +21506,40 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23369,17 +21547,13 @@ n = 0, Ea = (39900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23387,40 +21561,40 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23428,17 +21602,13 @@ n = 0, Ea = (62900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23446,40 +21616,40 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23487,17 +21657,13 @@ n = 0, Ea = (60700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23505,59 +21671,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.21, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23565,61 +21730,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.348, 'cm^3/(mol*s)'), n=3.5, Ea=(12850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.348, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (12850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 8.184E+02 3.07 2.289E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23627,61 +21789,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.84, 'cm^3/(mol*s)'), n=3.5, Ea=(11660, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.84, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (11660, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 1.626E+00 3.55 6.635E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23689,50 +21848,50 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23740,19 +21899,13 @@ n = 0, Ea = (9800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23760,52 +21913,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23813,18 +21966,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23832,48 +21980,48 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23881,18 +22029,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23900,42 +22043,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23943,17 +22086,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23961,54 +22100,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24016,18 +22155,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24035,60 +22169,60 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24096,18 +22230,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24115,60 +22244,60 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24176,18 +22305,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24195,36 +22319,36 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24232,18 +22356,13 @@ n = 0, Ea = (-960, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24251,40 +22370,40 @@ reactant1 = """ C3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HOC3H6O2 -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 O 0 2 {2,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24292,18 +22411,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24311,57 +22425,58 @@ reactant1 = """ HOC3H6O2 -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 O 0 2 {2,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} +13 H 0 0 {5,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12500000000.0, 's^-1'), n=0, Ea=(18900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12500000000.0, 's^-1'), + n = 0, + Ea = (18900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24369,36 +22484,36 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24406,17 +22521,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24424,36 +22535,36 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -24461,17 +22572,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24479,38 +22586,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24518,17 +22625,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24536,40 +22639,40 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -24577,17 +22680,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24595,42 +22694,42 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24638,17 +22737,13 @@ n = -0.32, Ea = (-131, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24656,46 +22751,46 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24703,19 +22798,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24723,48 +22812,48 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24772,19 +22861,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24792,48 +22875,48 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24841,19 +22924,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24861,44 +22938,44 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24906,19 +22983,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24926,50 +22997,50 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24977,18 +23048,13 @@ n = 0, Ea = (-262, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WANG -J. PHYS. CHEM. REF. DATA 20, 221-273, (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24996,40 +23062,40 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25037,29 +23103,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -C3H5-A+C2H2 = C*CCJC*C 1.0E+12 0.0 6883.4 - -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -C3H5-A+C2H3 = C5H6+H+H 1.6E+35 -14.0 61137.7 -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -C3H5-A+C3H3 = C6H6+H+H 5.6E+20 -2.54 1696.9 - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25067,36 +23117,36 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25104,17 +23154,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25122,36 +23168,36 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25159,17 +23205,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25177,42 +23219,42 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25220,17 +23262,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25238,38 +23276,38 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25277,17 +23315,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25295,44 +23329,44 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25340,17 +23374,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25358,40 +23388,40 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25399,17 +23429,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25417,42 +23443,42 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25460,17 +23486,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25478,36 +23500,36 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25515,17 +23537,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25533,36 +23551,36 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -25570,17 +23588,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25588,42 +23602,42 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25631,17 +23645,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25649,38 +23659,38 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25688,17 +23698,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25706,44 +23712,44 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25751,17 +23757,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25769,40 +23771,40 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25810,17 +23812,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25828,42 +23826,42 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25871,17 +23869,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25889,47 +23883,48 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1300000.0, 'cm^3/(mol*s)'), n=2, Ea=(5500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1300000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (5500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25937,34 +23932,34 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25972,17 +23967,13 @@ n = 1.8, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25990,49 +23981,50 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5300000.0, 'cm^3/(mol*s)'), n=2, Ea=(2000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5300000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26040,40 +24032,40 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26081,17 +24073,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26099,38 +24087,38 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26138,17 +24126,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26156,46 +24140,46 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26203,17 +24187,13 @@ n = 0, Ea = (64746.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26221,48 +24201,48 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26270,19 +24250,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26290,51 +24264,48 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1300000.0, 'cm^3/(mol*s)'), n=2, Ea=(5500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1300000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (5500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -C3H4-A+C3H3 = C6H6+H 1.4E+12 0.0 9990.4 -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26342,44 +24313,44 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26387,17 +24358,13 @@ n = 1.74, Ea = (10450, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26405,34 +24372,34 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26440,17 +24407,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26458,34 +24421,34 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -26493,17 +24456,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26511,49 +24470,50 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1000000.0, 'cm^3/(mol*s)'), n=2, Ea=(100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1000000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26561,38 +24521,38 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26600,17 +24560,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26618,40 +24574,40 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26659,17 +24615,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26677,42 +24629,42 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26720,19 +24672,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26740,48 +24686,48 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26789,19 +24735,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26809,28 +24749,28 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26838,17 +24778,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26856,28 +24792,28 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26885,17 +24821,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26903,32 +24835,32 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26936,17 +24868,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26954,32 +24882,32 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26987,17 +24915,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27005,34 +24929,34 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27040,17 +24964,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27058,34 +24978,34 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27093,17 +25013,13 @@ n = 0, Ea = (2868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27111,40 +25027,40 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27152,17 +25068,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27170,36 +25082,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27207,17 +25119,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27225,36 +25133,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27262,17 +25170,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27280,36 +25184,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27317,17 +25221,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27335,36 +25235,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27372,17 +25272,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27390,38 +25286,38 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27429,17 +25325,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27447,34 +25339,34 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -27482,17 +25374,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27500,36 +25388,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -27537,17 +25425,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27555,38 +25439,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27594,23 +25478,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C3H3+C3H3 = C6H5+H 5.000E+12 0.0 0.0 -C3H3+C3H3 = C6H6 2.000E+12 0.0 0.0 -C3H3+C4H6 = C6H5CH3+H 6.53E+5 1.28 -4611.0 -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27618,26 +25492,26 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27645,17 +25519,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27663,30 +25533,30 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27694,17 +25564,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27712,32 +25578,32 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27745,17 +25611,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27763,36 +25625,36 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27800,17 +25662,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27818,32 +25676,32 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -27851,17 +25709,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27869,34 +25723,34 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -27904,17 +25758,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27922,36 +25772,36 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -27959,17 +25809,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27977,36 +25823,36 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28014,17 +25860,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28032,32 +25874,32 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28065,21 +25907,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C3H2+C3H3 = C6H5 7.00E+12 0.0 0.0 -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28087,38 +25921,38 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28126,18 +25960,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28145,38 +25974,38 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28184,18 +26013,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28203,36 +26027,36 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28240,18 +26064,13 @@ n = 0, Ea = (1459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28259,36 +26078,36 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28296,18 +26115,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28315,44 +26129,44 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28360,19 +26174,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28380,44 +26188,44 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28425,19 +26233,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28445,50 +26247,50 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28496,19 +26298,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28516,50 +26312,50 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28567,19 +26363,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28587,38 +26377,38 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28626,17 +26416,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28644,38 +26430,38 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28683,17 +26469,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28701,50 +26483,50 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28752,18 +26534,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28771,56 +26548,56 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28828,18 +26605,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28847,50 +26619,50 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28898,18 +26670,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28917,56 +26684,56 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28974,18 +26741,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28993,48 +26755,48 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29042,17 +26804,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29060,48 +26818,48 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29109,17 +26867,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29127,54 +26881,54 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29182,18 +26936,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29201,54 +26950,54 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29256,18 +27005,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29275,54 +27019,54 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29330,18 +27074,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29349,54 +27088,54 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29404,18 +27143,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29423,58 +27157,58 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29482,18 +27216,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29501,58 +27230,58 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29560,18 +27289,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29579,52 +27303,52 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29632,18 +27356,13 @@ n = 0, Ea = (24640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29651,52 +27370,52 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29704,18 +27423,13 @@ n = 0, Ea = (24640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29723,58 +27437,58 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29782,17 +27496,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29800,58 +27510,58 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29859,17 +27569,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29877,46 +27583,46 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29924,17 +27630,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29942,46 +27644,46 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29989,17 +27691,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30007,58 +27705,58 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30066,18 +27764,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30085,58 +27778,58 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30144,18 +27837,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30163,62 +27851,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30226,18 +27914,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30245,62 +27928,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30308,18 +27991,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30327,62 +28005,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30390,17 +28068,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30408,62 +28082,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30471,17 +28145,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30489,64 +28159,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30554,17 +28224,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30572,64 +28238,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30637,17 +28303,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30655,70 +28317,70 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30726,17 +28388,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30744,70 +28402,70 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30815,17 +28473,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30833,70 +28487,70 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30904,17 +28558,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30922,50 +28572,50 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30973,19 +28623,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30993,56 +28637,56 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31050,19 +28694,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31070,62 +28708,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31133,19 +28771,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31153,62 +28785,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31216,19 +28848,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31236,58 +28862,58 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31295,19 +28921,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31315,50 +28935,50 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31366,19 +28986,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31386,56 +29000,56 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31443,19 +29057,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31463,62 +29071,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31526,19 +29134,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31546,62 +29148,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31609,19 +29211,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31629,58 +29225,58 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31688,19 +29284,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31708,53 +29298,54 @@ reactant1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31762,40 +29353,40 @@ reactant1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31803,17 +29394,13 @@ n = 0, Ea = (42600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31821,36 +29408,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31858,17 +29445,13 @@ n = 0, Ea = (3496, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31876,36 +29459,36 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31913,17 +29496,13 @@ n = 0, Ea = (6260, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31931,36 +29510,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31968,17 +29547,13 @@ n = 0, Ea = (9256, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31986,36 +29561,36 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32023,17 +29598,13 @@ n = 0, Ea = (7270, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32041,44 +29612,44 @@ reactant1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32086,19 +29657,13 @@ n = 0, Ea = (390, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BALLA, NELSON, AND MCDONALD, -CHEM. PHYSICS, 99, 323 (1985) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32106,47 +29671,48 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(26850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (26850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32154,47 +29720,48 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(112500000000.0, 's^-1'), n=0, Ea=(24400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (112500000000.0, 's^-1'), + n = 0, + Ea = (24400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32202,47 +29769,48 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1800000000000.0, 's^-1'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1800000000000.0, 's^-1'), + n = 0, + Ea = (29400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32250,48 +29818,48 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6OOH2-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {9,S} {10,S} {11,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.23e+35, 's^-1'), n=-6.96, Ea=(48880, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.23e+35, 's^-1'), + n = -6.96, + Ea = (48880, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BOZZELLI, J. AND DEAN, A, 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32299,51 +29867,52 @@ reactant1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32351,51 +29920,52 @@ reactant1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32403,51 +29973,52 @@ reactant1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32455,38 +30026,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32494,17 +30065,13 @@ n = 0, Ea = (11000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32512,38 +30079,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32551,17 +30118,13 @@ n = 0, Ea = (11750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32569,42 +30132,42 @@ reactant1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32612,17 +30175,13 @@ n = -0.79, Ea = (27400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32630,52 +30189,52 @@ reactant1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C2H3OOH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6.54e+27, 's^-1'), n=-5.14, Ea=(38320, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6.54e+27, 's^-1'), + n = -5.14, + Ea = (38320, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BOZZELLI AND PITZ, 1995 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32683,56 +30242,56 @@ reactant1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.31e+33, 's^-1'), n=-7.01, Ea=(48120, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.31e+33, 's^-1'), + n = -7.01, + Ea = (48120, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BOZZELLI AND PITZ, 1995 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32740,52 +30299,52 @@ reactant1 = """ C3H6OOH2-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {9,S} {10,S} {11,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {5,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900000000000000.0, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900000000000000.0, 's^-1'), + n = 0, + Ea = (1500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32793,42 +30352,42 @@ reactant1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6OOH1-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32836,17 +30395,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32854,42 +30409,42 @@ reactant1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6OOH1-3O2 -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 O 0 {5,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {3,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32897,17 +30452,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32915,42 +30466,42 @@ reactant1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6OOH2-1O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32958,17 +30509,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32976,55 +30523,56 @@ reactant1 = """ C3H6OOH1-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3KET12 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {6,D} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(26400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (26400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33032,55 +30580,56 @@ reactant1 = """ C3H6OOH1-3O2 -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 O 0 {5,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {3,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3KET13 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(21400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (21400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33088,55 +30637,56 @@ reactant1 = """ C3H6OOH2-1O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(300000000000.0, 's^-1'), n=0, Ea=(23850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (300000000000.0, 's^-1'), + n = 0, + Ea = (23850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33144,51 +30694,52 @@ reactant1 = """ C3H6OOH2-1O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3H51-2,3OOH -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 O 0 2 {1,S} {7,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {13,S} +7 O 0 2 {4,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(112500000000.0, 's^-1'), n=0, Ea=(24400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (112500000000.0, 's^-1'), + n = 0, + Ea = (24400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33196,51 +30747,52 @@ reactant1 = """ C3H6OOH1-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3H51-2,3OOH -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 O 0 2 {1,S} {7,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {13,S} +7 O 0 2 {4,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900000000000.0, 's^-1'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900000000000.0, 's^-1'), + n = 0, + Ea = (29400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33248,42 +30800,42 @@ reactant1 = """ C3H51-2,3OOH -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 O 0 2 {1,S} {7,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {13,S} +7 O 0 2 {4,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, product1 = """ AC3H5OOH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33291,18 +30843,13 @@ n = -0.49, Ea = (17770, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BOZZELLI AND PITZ, 1993 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33310,51 +30857,52 @@ reactant1 = """ C3H6OOH1-3O2 -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 O 0 {5,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {3,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3H52-1,3OOH -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 O 0 {5,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 C 0 0 {3,S} {5,S} {10,S} {11,S} +3 C 1 0 {1,S} {2,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {4,S} {13,S} +7 O 0 2 {5,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(26850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (26850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33362,42 +30910,42 @@ reactant1 = """ C3H52-1,3OOH -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 O 0 {5,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 C 0 0 {3,S} {5,S} {10,S} {11,S} +3 C 1 0 {1,S} {2,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {4,S} {13,S} +7 O 0 2 {5,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, product1 = """ AC3H5OOH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33405,18 +30953,13 @@ n = -0.63, Ea = (17250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BOZZELLI AND PITZ, 1993 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33424,42 +30967,42 @@ reactant1 = """ C3KET12 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {6,D} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33467,17 +31010,13 @@ n = 0, Ea = (43000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33485,55 +31024,56 @@ reactant1 = """ C3KET13 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (43000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33541,55 +31081,56 @@ reactant1 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (43000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33597,36 +31138,36 @@ reactant1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ AC3H5OOH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33634,18 +31175,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33653,32 +31189,32 @@ reactant1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -33686,17 +31222,13 @@ n = 0, Ea = (29100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33704,32 +31236,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33737,17 +31269,13 @@ n = 0, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33755,40 +31283,40 @@ reactant1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33796,18 +31324,13 @@ n = 0, Ea = (6000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ACETALDEHYDE ANALOG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33815,30 +31338,30 @@ reactant1 = """ C2H3OOH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33846,18 +31369,13 @@ n = 0, Ea = (43000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33865,34 +31383,34 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33900,19 +31418,13 @@ n = 0, Ea = (60000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FLOWERS, M. C., -J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33920,46 +31432,46 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33967,18 +31479,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33986,44 +31493,44 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34031,18 +31538,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34050,44 +31552,44 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34095,18 +31597,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34114,48 +31611,48 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34163,18 +31660,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34182,54 +31674,54 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34237,18 +31729,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34256,50 +31743,50 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34307,18 +31794,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34326,34 +31808,34 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34361,18 +31843,13 @@ n = 0, Ea = (60000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34380,46 +31857,46 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34427,18 +31904,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34446,44 +31918,44 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34491,18 +31963,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34510,44 +31977,44 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34555,18 +32022,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34574,54 +32036,54 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34629,18 +32091,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34648,48 +32105,48 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34697,18 +32154,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34716,50 +32168,50 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34767,18 +32219,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34786,51 +32233,52 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.015e+43, 's^-1'), n=-9.41, Ea=(41490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.015e+43, 's^-1'), + n = -9.41, + Ea = (41490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34838,51 +32286,52 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.044e+38, 's^-1'), n=-8.11, Ea=(40490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.044e+38, 's^-1'), + n = -8.11, + Ea = (40490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34890,42 +32339,42 @@ reactant1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34933,17 +32382,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34951,42 +32396,42 @@ reactant1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34994,17 +32439,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35012,50 +32453,50 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35063,17 +32504,13 @@ n = 0, Ea = (52340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35081,50 +32518,50 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35132,17 +32569,13 @@ n = 0, Ea = (49800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35150,62 +32583,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35213,19 +32646,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35233,62 +32660,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35296,19 +32723,13 @@ n = 0, Ea = (16400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35316,60 +32737,60 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35377,19 +32798,13 @@ n = 0, Ea = (12300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35397,60 +32812,60 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35458,19 +32873,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND EDELSON, D., -INT. J. CHEM. KINET. 7, 479 (1975) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35478,56 +32887,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35535,19 +32944,13 @@ n = 0, Ea = (18000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -SUNDARAM, K. M. AND FROMENT, G. F., I. -AND E. C. FUNDAMENTALS 17, 174 (1978) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35555,56 +32958,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35612,19 +33015,13 @@ n = 0, Ea = (16800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -SUNDARAM, K. M. AND FROMENT, G. F., I. -AND E. C. FUNDAMENTALS 17, 174 (1978) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35632,67 +33029,68 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.904, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7154, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35700,67 +33098,68 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.02, 'cm^3/(mol*s)'), n=3.46, Ea=(5481, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.02, 'cm^3/(mol*s)'), + n = 3.46, + Ea = (5481, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35768,61 +33167,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(188000, 'cm^3/(mol*s)'), n=2.75, Ea=(6280, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (188000, 'cm^3/(mol*s)'), + n = 2.75, + Ea = (6280, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35830,48 +33230,48 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35879,17 +33279,13 @@ n = 2.4, Ea = (4471, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35897,50 +33293,50 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35948,17 +33344,13 @@ n = 0.97, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35966,50 +33358,50 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36017,17 +33409,13 @@ n = 1.61, Ea = (-35, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36035,48 +33423,48 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36084,19 +33472,13 @@ n = 0, Ea = (7850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -MICHAEL, KEIL AND KLEM, -INT. J. CHEM. KIN. 15, 705 (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36104,48 +33486,48 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36153,19 +33535,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -MICHAEL, KEIL AND KLEM, -INT. J. CHEM. KIN. 15, 705 (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36173,66 +33549,66 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36240,66 +33616,66 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(117600, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (117600, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36307,56 +33683,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36364,18 +33740,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FRED DRYER ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36383,56 +33754,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36440,18 +33811,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FRED DRYER ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36459,62 +33825,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36522,18 +33888,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36541,62 +33902,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36604,18 +33965,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36623,72 +33979,72 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36696,18 +34052,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36715,62 +34066,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36778,18 +34129,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36797,62 +34143,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36860,19 +34206,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36880,56 +34220,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36937,18 +34277,13 @@ n = 0, Ea = (20440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH RH + RO2 --> R + RO2H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36956,56 +34291,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37013,18 +34348,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH RH + RO2 --> R + RO2H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37032,72 +34362,72 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37105,72 +34435,72 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(117600, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (117600, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37178,64 +34508,64 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37243,18 +34573,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37262,64 +34587,64 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37327,19 +34652,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37347,70 +34666,70 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37418,18 +34737,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37437,70 +34751,70 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37508,19 +34822,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37528,70 +34836,70 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37599,18 +34907,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37618,70 +34921,70 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37689,19 +34992,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37709,70 +35006,70 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37780,18 +35077,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37799,70 +35091,70 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37870,19 +35162,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., REACTION KINETICS, -VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37890,76 +35176,76 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37967,18 +35253,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37986,76 +35267,76 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38063,19 +35344,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38083,70 +35358,70 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38154,18 +35429,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38173,70 +35443,70 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38244,19 +35514,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., REACTION KINETICS, -VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38264,76 +35528,76 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38341,18 +35605,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38360,76 +35619,76 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38437,19 +35696,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38457,53 +35710,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(13200, 'cm^3/(mol*s)'), n=2.48, Ea=(6130, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13200, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (6130, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38511,53 +35765,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(17600, 'cm^3/(mol*s)'), n=2.48, Ea=(6130, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (17600, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (6130, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38565,40 +35820,40 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38606,17 +35861,13 @@ n = 0.51, Ea = (2620, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38624,40 +35875,40 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38665,17 +35916,13 @@ n = 0.51, Ea = (2620, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38683,40 +35930,40 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38724,17 +35971,13 @@ n = 0.51, Ea = (1230, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38742,62 +35985,62 @@ reactant1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e-18, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e-18, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38805,62 +36048,62 @@ reactant1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e-18, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e-18, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38868,62 +36111,62 @@ reactant1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e-18, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e-18, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38931,38 +36174,38 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38970,18 +36213,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38989,38 +36227,38 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39028,19 +36266,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39048,46 +36280,46 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39095,18 +36327,13 @@ n = 0, Ea = (37190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39114,58 +36341,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-1 -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 1 0 {3,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(781000, 'cm^3/(mol*s)'), n=2.5, Ea=(12290, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (781000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12290, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39173,58 +36400,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-2 -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,D} {10,S} {11,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(390000, 'cm^3/(mol*s)'), n=2.5, Ea=(5821, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (390000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (5821, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39232,58 +36459,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(337600, 'cm^3/(mol*s)'), n=2.36, Ea=(207, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (337600, 'cm^3/(mol*s)'), + n = 2.36, + Ea = (207, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39291,58 +36518,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(665100, 'cm^3/(mol*s)'), n=2.54, Ea=(6756, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (665100, 'cm^3/(mol*s)'), + n = 2.54, + Ea = (6756, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39350,60 +36577,60 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H71-1 -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 1 0 {3,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2140000.0, 'cm^3/(mol*s)'), n=2, Ea=(2778, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2140000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2778, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39411,60 +36638,60 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H71-2 -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,D} {10,S} {11,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2220000.0, 'cm^3/(mol*s)'), n=2, Ea=(1451, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2220000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1451, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39472,60 +36699,60 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(27640, 'cm^3/(mol*s)'), n=2.64, Ea=(-1919, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (27640, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (-1919, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39533,46 +36760,46 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39580,18 +36807,13 @@ n = 0.97, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39599,64 +36821,64 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.69, 'cm^3/(mol*s)'), n=3.31, Ea=(4002, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.69, 'cm^3/(mol*s)'), + n = 3.31, + Ea = (4002, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39664,64 +36886,64 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.452, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.452, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7154, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39729,62 +36951,62 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.55, Ea=(10530, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4820, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10530, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39792,62 +37014,62 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2380, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2380, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39855,68 +37077,68 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.55, Ea=(10530, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4820, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10530, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39924,68 +37146,68 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2380, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2380, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39993,66 +37215,66 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40, 'cm^3/(mol*s)'), n=2.9, Ea=(8609, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (8609, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40060,52 +37282,52 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40113,18 +37335,13 @@ n = 0, Ea = (6458, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40132,58 +37349,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40191,18 +37408,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -DECHAUX, J.C., OXID. COMM. 2, 95 (1981) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40210,58 +37422,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40269,19 +37481,13 @@ n = 0, Ea = (12400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40289,62 +37495,62 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40352,19 +37558,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND EDELSON, D., -INT. J. CHEM. KINET. 7, 479 (1975) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40372,60 +37572,60 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40433,18 +37633,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40452,66 +37647,66 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40519,18 +37714,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40538,66 +37728,66 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40605,18 +37795,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40624,72 +37809,72 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40697,18 +37882,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40716,72 +37896,72 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40789,18 +37969,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40808,54 +37983,54 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40863,18 +38038,13 @@ n = 0, Ea = (14340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40882,38 +38052,38 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40921,18 +38091,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA AND SHAW, 1980, PARALLEL + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40940,46 +38105,46 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40987,18 +38152,13 @@ n = 0, Ea = (39390, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41006,58 +38166,58 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(346000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (346000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2492, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41065,62 +38225,60 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6240000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6240000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 6.428E+06 1.99 1.966E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41128,66 +38286,64 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.42, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.42, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 5.019E+08 1.49 3.202E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41195,62 +38351,62 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19280, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41258,68 +38414,68 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19280, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41327,66 +38483,66 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(18, 'cm^3/(mol*s)'), n=2.95, Ea=(11990, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (18, 'cm^3/(mol*s)'), + n = 2.95, + Ea = (11990, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41394,60 +38550,60 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41455,18 +38611,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TWICE RATE OF C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41474,66 +38625,66 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41541,18 +38692,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TWICE RATE OF C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41560,66 +38706,66 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41627,18 +38773,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TWICE RATE OF C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41646,72 +38787,72 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41719,18 +38860,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TWICE RATE OF C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41738,72 +38874,72 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41811,18 +38947,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TWICE RATE OF C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41830,48 +38961,48 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41879,18 +39010,13 @@ n = 0, Ea = (14340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41898,48 +39024,48 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41947,19 +39073,13 @@ n = 0, Ea = (12310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41967,54 +39087,54 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42022,19 +39142,13 @@ n = 0, Ea = (12310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42042,42 +39156,42 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H8OH-1 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {2,S} {13,S} +5 O 0 2 {2,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42085,18 +39199,13 @@ n = 0, Ea = (-782, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TULLY, PRIVATE COMMUNICATION, 1986. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42104,42 +39213,42 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H8OH-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 1 {2,S} {4,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42147,18 +39256,13 @@ n = 0, Ea = (-782, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TULLY, PRIVATE COMMUNICATION, 1986. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42166,46 +39270,46 @@ reactant1 = """ C4H8OH-1 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {2,S} {13,S} +5 O 0 2 {2,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OH-1O2 -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {16,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 O 0 2 {3,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42213,17 +39317,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42231,46 +39331,46 @@ reactant1 = """ C4H8OH-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 1 {2,S} {4,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OH-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {6,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {16,S} -6 O 0 {3,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {16,S} +6 O 0 2 {2,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {6,S} +16 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42278,17 +39378,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42296,64 +39392,64 @@ reactant1 = """ C4H8OH-1O2 -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {16,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 O 0 2 {3,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} +16 H 0 0 {6,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (25000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO PROPENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42361,64 +39457,64 @@ reactant1 = """ C4H8OH-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {6,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {16,S} -6 O 0 {3,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {16,S} +6 O 0 2 {2,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {6,S} +16 H 0 0 {5,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product3 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (25000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO PROPENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42426,36 +39522,36 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C4H71-1 -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 1 0 {3,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42463,18 +39559,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42482,36 +39573,36 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H71-2 -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,D} {10,S} {11,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42519,18 +39610,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42538,36 +39624,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42575,18 +39661,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42594,36 +39675,36 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H72-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 1 0 {2,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42631,18 +39712,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42650,36 +39726,36 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42687,19 +39763,13 @@ n = 0, Ea = (1300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42707,54 +39777,54 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42762,18 +39832,13 @@ n = 0, Ea = (-131, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42781,50 +39846,50 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42832,18 +39897,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42851,42 +39911,42 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42894,18 +39954,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42913,46 +39968,46 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42960,18 +40015,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42979,52 +40029,52 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43032,18 +40082,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43051,56 +40096,56 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43108,18 +40153,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -EDELSON AND ALLARA, 1980 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43127,59 +40167,58 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1000000000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BALDWIN, BENNETT, AND WALKER, -JCS FARADAY I, 76, 2396 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43187,42 +40226,42 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43230,19 +40269,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43250,54 +40283,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43305,18 +40338,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -EDELSON AND ALLARA, 1980 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43324,50 +40352,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43375,18 +40403,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -EDELSON AND ALLARA, 1980 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43394,58 +40417,58 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43453,18 +40476,13 @@ n = 0, Ea = (-1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3O2+CH3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43472,64 +40490,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43537,18 +40555,13 @@ n = 0, Ea = (-1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3O2+CH3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43556,64 +40569,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43621,18 +40634,13 @@ n = 0, Ea = (-1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3O2+CH3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43640,38 +40648,38 @@ reactant1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43679,18 +40687,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43698,38 +40701,38 @@ reactant1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43737,18 +40740,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43756,47 +40754,48 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5.7e+36, 's^-1'), n=-6.27, Ea=(112353, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.7e+36, 's^-1'), + n = -6.27, + Ea = (112353, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43804,47 +40803,48 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5.3e+44, 's^-1'), n=-8.62, Ea=(123608, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.3e+44, 's^-1'), + n = -8.62, + Ea = (123608, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43852,34 +40852,34 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43887,17 +40887,13 @@ n = 0, Ea = (94700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43905,40 +40901,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43946,17 +40942,13 @@ n = 2.53, Ea = (12240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43964,53 +40956,54 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(665000, 'cm^3/(mol*s)'), n=2.53, Ea=(9240, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (665000, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (9240, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44018,40 +41011,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44059,17 +41052,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44077,40 +41066,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44118,17 +41107,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44136,40 +41121,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44177,17 +41162,13 @@ n = 1.9, Ea = (3740, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44195,40 +41176,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44236,17 +41217,13 @@ n = 1.9, Ea = (3740, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44254,40 +41231,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -44295,17 +41272,13 @@ n = 1.45, Ea = (-860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44313,40 +41286,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -44354,17 +41327,13 @@ n = 1.45, Ea = (-860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44372,55 +41341,56 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6200000.0, 'cm^3/(mol*s)'), n=2, Ea=(3430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44428,55 +41398,56 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3100000.0, 'cm^3/(mol*s)'), n=2, Ea=(430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44484,44 +41455,44 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H6O25 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {2,S} {3,D} {11,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44529,17 +41500,13 @@ n = 0, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44547,44 +41514,44 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3CHOCH2 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 O 0 {3,S} {5,S} -5 C 0 {3,S} {4,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44592,17 +41559,13 @@ n = 0, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44610,46 +41573,46 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44657,17 +41620,13 @@ n = 0, Ea = (22800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44675,46 +41634,46 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44722,17 +41681,13 @@ n = 0, Ea = (19800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44740,48 +41695,48 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44789,17 +41744,13 @@ n = 0, Ea = (22800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44807,48 +41758,48 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44856,17 +41807,13 @@ n = 0, Ea = (19800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44874,50 +41821,50 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44925,17 +41872,13 @@ n = 0, Ea = (22500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44943,50 +41886,50 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44994,17 +41937,13 @@ n = 0, Ea = (19500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45012,54 +41951,54 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45067,17 +42006,13 @@ n = 0, Ea = (22500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45085,54 +42020,54 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45140,17 +42075,13 @@ n = 0, Ea = (19500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45158,45 +42089,42 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+67, 's^-1'), n=-16.89, Ea=(59100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+67, 's^-1'), + n = -16.89, + Ea = (59100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C4H6+C2H3 = C6H6+H2+H 5.62E+11 0.0 3240. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45204,38 +42132,38 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -45243,17 +42171,13 @@ n = -3.35, Ea = (17423, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45261,38 +42185,38 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45300,17 +42224,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45318,40 +42238,40 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45359,17 +42279,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45377,42 +42293,42 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -45420,17 +42336,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45438,46 +42350,46 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45485,17 +42397,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45503,44 +42411,44 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45548,17 +42456,13 @@ n = 0, Ea = (-596, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45566,42 +42470,42 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45609,17 +42513,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45627,40 +42527,40 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -45668,17 +42568,13 @@ n = 0.29, Ea = (11, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45686,40 +42582,40 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45727,17 +42623,13 @@ n = -1.39, Ea = (1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45745,38 +42637,38 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45784,23 +42676,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C4H5-N+C2H2 = C6H6+H 1.60E+16 -1.33 5400. -C4H5-N+C2H3 = C6H6+H2 1.84E-13 7.07 -3611. -C4H5-N+C4H4 = C6H5C2H3+H 3.160E+11 0.0 600. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45808,38 +42690,38 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45847,17 +42729,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45865,40 +42743,40 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45906,17 +42784,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45924,42 +42798,42 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -45967,17 +42841,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45985,42 +42855,42 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46028,17 +42898,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46046,46 +42912,46 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46093,17 +42959,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46111,44 +42973,44 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46156,17 +43018,13 @@ n = 0, Ea = (-596, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46174,40 +43032,40 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46215,17 +43073,13 @@ n = 0, Ea = (2500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46233,45 +43087,42 @@ reactant1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+67, 's^-1'), n=-16.89, Ea=(59100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+67, 's^-1'), + n = -16.89, + Ea = (59100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C4H5-I+C4H4 = C6H5C2H3+H 5.000E+14 0.0 25000. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46279,38 +43130,38 @@ reactant1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -46318,17 +43169,13 @@ n = -3.35, Ea = (17423, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46336,46 +43183,46 @@ reactant1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product3 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -46383,17 +43230,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46401,40 +43244,40 @@ reactant1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -46442,17 +43285,13 @@ n = 0, Ea = (2500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46460,34 +43299,34 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -46495,23 +43334,13 @@ n = 0, Ea = (92600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C4H5-2+C2H2 = C6H6+H 5.00E+14 0.00 25000.0//ESTIMATED -C4H5-2+C2H4 = C5H6+CH3 5.00E+14 0.000 25000.0//ESTIMATED -C4H5-2+C4H4 = C6H5C2H3+H 5.00E+14 0.0 25000. //ESTIMATED -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46519,40 +43348,40 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -46560,17 +43389,13 @@ n = 0, Ea = (4000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46578,53 +43403,54 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46632,40 +43458,40 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46673,17 +43499,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46691,40 +43513,40 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46732,17 +43554,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46750,46 +43568,46 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46797,17 +43615,13 @@ n = 0, Ea = (18500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46815,40 +43629,40 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46856,17 +43670,13 @@ n = 1.65, Ea = (327, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46874,40 +43684,40 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46915,17 +43725,13 @@ n = 0.7, Ea = (5880, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46933,55 +43739,56 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3100000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46989,43 +43796,44 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(30000000000000.0, 's^-1'), n=0, Ea=(65000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (30000000000000.0, 's^-1'), + n = 0, + Ea = (65000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47033,43 +43841,44 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(30000000000000.0, 's^-1'), n=0, Ea=(65000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (30000000000000.0, 's^-1'), + n = 0, + Ea = (65000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47077,43 +43886,44 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, product1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(30000000000000.0, 's^-1'), n=0, Ea=(67000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (30000000000000.0, 's^-1'), + n = 0, + Ea = (67000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47121,40 +43931,40 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -47162,17 +43972,13 @@ n = 0, Ea = (4000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47180,53 +43986,54 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(340000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (340000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47234,53 +44041,54 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(260000, 'cm^3/(mol*s)'), n=2.5, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (260000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47288,34 +44096,34 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -47323,17 +44131,13 @@ n = 0, Ea = (87300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47341,46 +44145,46 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -47388,17 +44192,13 @@ n = 0, Ea = (18500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47406,32 +44206,32 @@ reactant1 = """ C2H3CHOCH2 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 O 0 {3,S} {5,S} -5 C 0 {3,S} {4,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H6O23 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {5,S} {11,S} +5 O 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -47439,17 +44239,13 @@ n = 0, Ea = (50600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47457,45 +44253,46 @@ reactant1 = """ C4H6O23 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {5,S} {11,S} +5 O 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19500000000000.0, 's^-1'), n=0, Ea=(49400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19500000000000.0, 's^-1'), + n = 0, + Ea = (49400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47503,36 +44300,36 @@ reactant1 = """ C4H6O23 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {5,S} {11,S} +5 O 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -47540,17 +44337,13 @@ n = 0, Ea = (69300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47558,49 +44351,50 @@ reactant1 = """ C4H6O23 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {5,S} {11,S} +5 O 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(75800, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (75800, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47608,49 +44402,50 @@ reactant1 = """ C4H6O25 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {2,S} {3,D} {11,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product1 = """ C4H4O -1 C 0 {2,T} {6,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,D} {8,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5300000000000.0, 's^-1'), n=0, Ea=(48500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5300000000000.0, 's^-1'), + n = 0, + Ea = (48500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47658,32 +44453,32 @@ reactant1 = """ C4H4O -1 C 0 {2,T} {6,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,D} {8,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -47691,17 +44486,13 @@ n = 0, Ea = (77500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47709,32 +44500,32 @@ reactant1 = """ C4H4O -1 C 0 {2,T} {6,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,D} {8,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -47742,17 +44533,13 @@ n = 0, Ea = (77500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47760,36 +44547,36 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -47797,17 +44584,13 @@ n = 0, Ea = (69000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47815,55 +44598,56 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47871,55 +44655,56 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47927,42 +44712,42 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -47970,17 +44755,13 @@ n = -2.39, Ea = (11180, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47988,42 +44769,42 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48031,17 +44812,13 @@ n = -2.39, Ea = (11180, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48049,61 +44826,62 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.1, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.1, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48111,61 +44889,62 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48173,63 +44952,64 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(4682, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.21, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (4682, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48237,63 +45017,64 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.11, 'cm^3/(mol*s)'), n=3.5, Ea=(4682, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.11, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (4682, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48301,34 +45082,34 @@ reactant1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -48336,17 +45117,13 @@ n = 0, Ea = (30000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48354,36 +45131,36 @@ reactant1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48391,17 +45168,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48409,34 +45182,34 @@ reactant1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -48444,17 +45217,13 @@ n = 0, Ea = (25000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48462,36 +45231,36 @@ reactant1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48499,17 +45268,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48517,32 +45282,32 @@ reactant1 = """ C6H2 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {8,S} -7 H 0 {1,S} -8 H 0 {6,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {7,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {5,S} +8 H 0 0 {6,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48550,17 +45315,13 @@ n = -4.92, Ea = (10800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48568,38 +45329,38 @@ reactant1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48607,17 +45368,13 @@ n = -2.55, Ea = (10780, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48625,34 +45382,34 @@ reactant1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48660,17 +45417,13 @@ n = -9.01, Ea = (12120, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48678,38 +45431,38 @@ reactant1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C6H2 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {8,S} -7 H 0 {1,S} -8 H 0 {6,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {7,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {5,S} +8 H 0 0 {6,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48717,17 +45470,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48735,40 +45484,40 @@ reactant1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C6H2 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {8,S} -7 H 0 {1,S} -8 H 0 {6,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {7,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {5,S} +8 H 0 0 {6,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48776,17 +45525,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48794,44 +45539,44 @@ reactant1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product3 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -48840,17 +45585,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48858,40 +45599,40 @@ reactant1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C-C6H4 -1 C 0 {2,S} {6,T} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 C 0 {4,D} {6,S} {10,S} -6 C 0 {1,T} {5,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {1,D} {5,S} {9,S} +4 C 0 0 {2,D} {6,S} {10,S} +5 C 0 0 {3,S} {6,T} +6 C 0 0 {4,S} {5,T} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -48899,21 +45640,13 @@ n = -11.7, Ea = (34500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -L-C6H4+H = C6H5 1.70E+78 -19.72 31400. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48921,40 +45654,40 @@ reactant1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48962,17 +45695,13 @@ n = 2.53, Ea = (9240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48980,55 +45709,56 @@ reactant1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3100000.0, 'cm^3/(mol*s)'), n=2, Ea=(430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49036,32 +45766,32 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49069,21 +45799,13 @@ n = -11.92, Ea = (16500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C-C6H4+H = C6H5 2.40E+60 -13.66 29500. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49091,32 +45813,32 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49124,17 +45846,13 @@ n = -11.92, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49142,36 +45860,36 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49179,17 +45897,13 @@ n = 2.53, Ea = (12240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49197,49 +45911,50 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(333000, 'cm^3/(mol*s)'), n=2.53, Ea=(9240, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (333000, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (9240, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49247,38 +45962,38 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49286,17 +46001,13 @@ n = 2, Ea = (3430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49304,51 +46015,52 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15500000.0, 'cm^3/(mol*s)'), n=2, Ea=(430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15500000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49356,36 +46068,36 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49393,17 +46105,13 @@ n = 1.45, Ea = (-860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49411,40 +46119,40 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -49452,17 +46160,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49470,37 +46174,38 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.1e+43, 's^-1'), n=-9.49, Ea=(53000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.1e+43, 's^-1'), + n = -9.49, + Ea = (53000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49508,34 +46213,34 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -49543,17 +46248,13 @@ n = -1.67, Ea = (10800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49561,34 +46262,34 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49596,17 +46297,13 @@ n = -3.34, Ea = (10014, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49614,30 +46311,30 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49645,17 +46342,13 @@ n = -10.26, Ea = (13070, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49663,34 +46356,34 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49698,17 +46391,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49716,36 +46405,36 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49753,17 +46442,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49771,40 +46456,40 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -49812,17 +46497,13 @@ n = -0.56, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49830,40 +46511,40 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C-C6H4 -1 C 0 {2,S} {6,T} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 C 0 {4,D} {6,S} {10,S} -6 C 0 {1,T} {5,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {1,D} {5,S} {9,S} +4 C 0 0 {2,D} {6,S} {10,S} +5 C 0 0 {3,S} {6,T} +6 C 0 0 {4,S} {5,T} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -49871,21 +46552,13 @@ n = -10.01, Ea = (30100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C4H3-N+C2H2 = C6H5 9.60E+70 -17.77 31300. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49893,34 +46566,34 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49928,17 +46601,13 @@ n = -2.55, Ea = (10780, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49946,30 +46615,30 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49977,17 +46646,13 @@ n = -9.01, Ea = (12120, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49995,34 +46660,34 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50030,17 +46695,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50048,36 +46709,36 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50085,17 +46746,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50103,49 +46760,50 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(7.86e+16, 'cm^3/(mol*s)'), n=-1.8, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7.86e+16, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50153,38 +46811,38 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50192,17 +46850,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50210,28 +46864,28 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50239,21 +46893,13 @@ n = -8.72, Ea = (15300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -C4H3-I+CH3 = C5H6 1.0E+12 0.0 0.0 -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50261,28 +46907,28 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50290,17 +46936,13 @@ n = -4.92, Ea = (10800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50308,32 +46950,32 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -50341,17 +46983,13 @@ n = 0, Ea = (1720, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50359,34 +46997,34 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2C4O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,D} +3 C 0 0 {2,D} {4,D} +4 C 0 0 {3,D} {7,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {4,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -50394,17 +47032,13 @@ n = 0, Ea = (-410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50412,36 +47046,36 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C6H2 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {8,S} -7 H 0 {1,S} -8 H 0 {6,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {7,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {5,S} +8 H 0 0 {6,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -50449,17 +47083,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50467,32 +47097,32 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50500,17 +47130,13 @@ n = -7.68, Ea = (7100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50518,34 +47144,34 @@ reactant1 = """ H2C4O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,D} +3 C 0 0 {2,D} {4,D} +4 C 0 0 {3,D} {7,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50553,17 +47179,13 @@ n = 0, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50571,36 +47193,36 @@ reactant1 = """ H2C4O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,D} +3 C 0 0 {2,D} {4,D} +4 C 0 0 {3,D} {7,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50608,17 +47230,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50626,28 +47244,28 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -50655,17 +47273,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50673,30 +47287,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -50704,17 +47318,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50722,30 +47332,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50753,17 +47363,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50771,34 +47377,34 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50806,17 +47412,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50824,52 +47426,52 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50877,17 +47479,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50895,50 +47493,50 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50946,17 +47544,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50964,50 +47558,50 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51015,17 +47609,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51033,54 +47623,54 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51088,17 +47678,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51106,60 +47692,60 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51167,17 +47753,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51185,56 +47767,56 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51242,17 +47824,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51260,52 +47838,52 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51313,17 +47891,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51331,50 +47905,50 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51382,17 +47956,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51400,50 +47970,50 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51451,17 +48021,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51469,54 +48035,54 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51524,17 +48090,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51542,60 +48104,60 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51603,17 +48165,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51621,56 +48179,56 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51678,17 +48236,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51696,52 +48250,52 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51749,17 +48303,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51767,50 +48317,50 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51818,17 +48368,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51836,50 +48382,50 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51887,17 +48433,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51905,54 +48447,54 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51960,17 +48502,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51978,60 +48516,60 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52039,17 +48577,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52057,56 +48591,56 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52114,17 +48648,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52132,52 +48662,52 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52185,17 +48715,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52203,50 +48729,50 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52254,17 +48780,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52272,50 +48794,50 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52323,17 +48845,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52341,54 +48859,54 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52396,17 +48914,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52414,60 +48928,60 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52475,17 +48989,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52493,56 +49003,56 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52550,17 +49060,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52568,44 +49074,44 @@ reactant1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52613,17 +49119,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52631,44 +49133,44 @@ reactant1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52676,17 +49178,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52694,56 +49192,56 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52751,18 +49249,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52770,62 +49263,62 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -52833,18 +49326,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52852,54 +49340,54 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52907,17 +49395,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52925,68 +49409,68 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52994,17 +49478,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53012,68 +49492,68 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53081,17 +49561,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53099,68 +49575,68 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53168,17 +49644,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53186,68 +49658,68 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53255,17 +49727,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53273,82 +49741,82 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53356,17 +49824,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53374,76 +49838,76 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53451,17 +49915,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53469,76 +49929,76 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53546,17 +50006,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53564,70 +50020,70 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53635,17 +50091,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53653,64 +50105,64 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53718,17 +50170,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53736,68 +50184,68 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53805,17 +50253,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53823,58 +50267,58 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53882,18 +50326,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53901,58 +50340,58 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53960,18 +50399,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53979,52 +50413,52 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54032,18 +50466,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54051,52 +50480,52 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54104,18 +50533,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54123,64 +50547,64 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54188,18 +50612,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54207,64 +50626,64 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54272,18 +50691,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54291,68 +50705,68 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -54360,18 +50774,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54379,68 +50788,68 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -54448,18 +50857,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54467,56 +50871,56 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54524,17 +50928,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54542,62 +50942,62 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54605,17 +51005,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54623,68 +51019,68 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54692,17 +51088,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54710,68 +51102,68 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54779,17 +51171,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54797,74 +51185,74 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54872,17 +51260,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54890,74 +51274,74 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54965,17 +51349,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54983,64 +51363,64 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55048,17 +51428,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55066,56 +51442,56 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55123,18 +51499,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55142,62 +51513,62 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -55205,18 +51576,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55224,54 +51590,54 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55279,18 +51645,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55298,66 +51659,66 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55365,18 +51726,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55384,66 +51740,66 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55451,18 +51807,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55470,60 +51821,60 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55531,18 +51882,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55550,60 +51896,60 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55611,18 +51957,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55630,60 +51971,60 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55691,18 +52032,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55710,60 +52046,60 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55771,18 +52107,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55790,64 +52121,64 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55855,18 +52186,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55874,64 +52200,64 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55939,18 +52265,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55958,58 +52279,58 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56017,18 +52338,13 @@ n = 0, Ea = (24640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56036,58 +52352,58 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56095,18 +52411,13 @@ n = 0, Ea = (24640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56114,70 +52425,70 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56185,17 +52496,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56203,70 +52510,70 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56274,17 +52581,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56292,56 +52595,56 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56349,18 +52652,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO H2O2+CH3O2=HO2+CH3O2H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56368,56 +52666,56 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56425,18 +52723,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO H2O2+CH3O2=HO2+CH3O2H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56444,82 +52737,82 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56527,17 +52820,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56545,82 +52834,82 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56628,17 +52917,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56646,76 +52931,76 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56723,17 +53008,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56741,76 +53022,76 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56818,17 +53099,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56836,70 +53113,70 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56907,17 +53184,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56925,64 +53198,64 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56990,17 +53263,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57008,68 +53277,68 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57077,17 +53346,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57095,56 +53360,56 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57152,17 +53417,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57170,62 +53431,62 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57233,17 +53494,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57251,68 +53508,68 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57320,17 +53577,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57338,68 +53591,68 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57407,17 +53660,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57425,74 +53674,74 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57500,17 +53749,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57518,74 +53763,74 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57593,17 +53838,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57611,64 +53852,64 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57676,17 +53917,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57694,50 +53931,50 @@ reactant1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57745,17 +53982,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57763,50 +53996,50 @@ reactant1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57814,17 +54047,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57832,56 +54061,56 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57889,17 +54118,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57907,56 +54132,56 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57964,17 +54189,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57982,59 +54203,60 @@ reactant1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58042,46 +54264,46 @@ reactant1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58089,17 +54311,13 @@ n = 0, Ea = (41600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58107,42 +54325,42 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58150,17 +54368,13 @@ n = 0, Ea = (3457, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58168,42 +54382,42 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58211,17 +54425,13 @@ n = 0, Ea = (9043, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58229,42 +54439,42 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58272,17 +54482,13 @@ n = 0, Ea = (6397, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58290,53 +54496,54 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH1-2 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {5,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(200000000000.0, 's^-1'), n=0, Ea=(26850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (200000000000.0, 's^-1'), + n = 0, + Ea = (26850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58344,53 +54551,54 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH1-3 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 1 {4,S} {6,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25000000000.0, 's^-1'), n=0, Ea=(20850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25000000000.0, 's^-1'), + n = 0, + Ea = (20850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58398,53 +54606,54 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH1-4 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 1 {5,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4688000000.0, 's^-1'), n=0, Ea=(22350, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4688000000.0, 's^-1'), + n = 0, + Ea = (22350, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58452,53 +54661,54 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH2-1 -1 C 1 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(300000000000.0, 's^-1'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (300000000000.0, 's^-1'), + n = 0, + Ea = (29400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58506,53 +54716,54 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH2-3 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(200000000000.0, 's^-1'), n=0, Ea=(26850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (200000000000.0, 's^-1'), + n = 0, + Ea = (26850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58560,53 +54771,54 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH2-4 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(37500000000.0, 's^-1'), n=0, Ea=(24400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (37500000000.0, 's^-1'), + n = 0, + Ea = (24400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58614,57 +54826,58 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.044e+38, 's^-1'), n=-8.11, Ea=(40490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.044e+38, 's^-1'), + n = -8.11, + Ea = (40490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58672,57 +54885,58 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.075e+42, 's^-1'), n=-9.41, Ea=(41490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.075e+42, 's^-1'), + n = -9.41, + Ea = (41490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58730,57 +54944,58 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.044e+38, 's^-1'), n=-8.11, Ea=(40490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.044e+38, 's^-1'), + n = -8.11, + Ea = (40490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58788,44 +55003,44 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H8OOH1-2 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {5,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58833,17 +55048,13 @@ n = 0, Ea = (11000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58851,44 +55062,44 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H8OOH2-1 -1 C 1 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58896,17 +55107,13 @@ n = 0, Ea = (11750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58914,44 +55121,44 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H8OOH2-3 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58959,17 +55166,13 @@ n = 0, Ea = (11750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58977,57 +55180,58 @@ reactant1 = """ C4H8OOH1-2 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {5,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59035,57 +55239,58 @@ reactant1 = """ C4H8OOH1-3 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 1 {4,S} {6,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59093,57 +55298,58 @@ reactant1 = """ C4H8OOH1-4 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 1 {5,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9375000000.0, 's^-1'), n=0, Ea=(6000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9375000000.0, 's^-1'), + n = 0, + Ea = (6000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59151,57 +55357,58 @@ reactant1 = """ C4H8OOH2-1 -1 C 1 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59209,57 +55416,58 @@ reactant1 = """ C4H8OOH2-3 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59267,57 +55475,58 @@ reactant1 = """ C4H8OOH2-4 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59325,57 +55534,58 @@ reactant1 = """ C4H8OOH1-1 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 1 0 {2,S} {5,S} {14,S} +5 O 0 2 {4,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900000000000000.0, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900000000000000.0, 's^-1'), + n = 0, + Ea = (1500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59383,57 +55593,58 @@ reactant1 = """ C4H8OOH2-2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {3,S} {5,S} +5 O 0 2 {4,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, product1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900000000000000.0, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900000000000000.0, 's^-1'), + n = 0, + Ea = (1500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59441,48 +55652,48 @@ reactant1 = """ C4H8OOH1-3 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 1 {4,S} {6,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59490,17 +55701,13 @@ n = -0.16, Ea = (29900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59508,61 +55715,62 @@ reactant1 = """ C4H8OOH2-4 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product3 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.945e+18, 's^-1'), n=-1.63, Ea=(26790, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.945e+18, 's^-1'), + n = -1.63, + Ea = (26790, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59570,48 +55778,48 @@ reactant1 = """ C4H8OOH1-2 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {5,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH1-2O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {7,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {5,S} {15,S} {16,S} {17,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59619,17 +55827,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59637,48 +55841,48 @@ reactant1 = """ C4H8OOH1-3 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 1 {4,S} {6,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH1-3O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {7,S} {14,S} -6 C 0 {5,S} {15,S} {16,S} {17,S} -7 O 0 {5,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {5,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59686,17 +55890,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59704,48 +55904,48 @@ reactant1 = """ C4H8OOH1-4 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 1 {5,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH1-4O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {7,S} {16,S} {17,S} -7 O 0 {6,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {10,S} {11,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {6,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {4,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59753,17 +55953,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59771,48 +55967,48 @@ reactant1 = """ C4H8OOH2-1 -1 C 1 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH2-1O2 -1 C 0 {2,S} {7,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {1,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59820,17 +56016,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59838,48 +56030,48 @@ reactant1 = """ C4H8OOH2-3 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH2-3O2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {7,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {3,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {6,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {2,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59887,17 +56079,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59905,48 +56093,48 @@ reactant1 = """ C4H8OOH2-4 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH2-4O2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {7,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59954,17 +56142,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59972,61 +56156,62 @@ reactant1 = """ C4H8OOH1-2O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {7,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {5,S} {15,S} {16,S} {17,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET12 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {6,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(200000000000.0, 's^-1'), n=0, Ea=(26400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (200000000000.0, 's^-1'), + n = 0, + Ea = (26400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60034,61 +56219,62 @@ reactant1 = """ C4H8OOH1-3O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {7,S} {14,S} -6 C 0 {5,S} {15,S} {16,S} {17,S} -7 O 0 {5,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {5,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET13 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {6,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {3,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25000000000.0, 's^-1'), n=0, Ea=(21400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25000000000.0, 's^-1'), + n = 0, + Ea = (21400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60096,61 +56282,62 @@ reactant1 = """ C4H8OOH1-4O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {7,S} {16,S} {17,S} -7 O 0 {6,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {10,S} {11,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {6,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {4,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET14 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {6,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,D} {14,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3125000000.0, 's^-1'), n=0, Ea=(19350, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3125000000.0, 's^-1'), + n = 0, + Ea = (19350, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60158,61 +56345,62 @@ reactant1 = """ C4H8OOH2-1O2 -1 C 0 {2,S} {7,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {1,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET21 -1 C 0 {2,S} {6,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {1,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {2,S} {14,D} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(23850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (23850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60220,61 +56408,62 @@ reactant1 = """ C4H8OOH2-3O2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {7,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {3,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {6,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {2,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET23 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {6,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {3,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {14,D} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(23850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (23850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60282,61 +56471,62 @@ reactant1 = """ C4H8OOH2-4O2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {7,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET24 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {6,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {14,D} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12500000000.0, 's^-1'), n=0, Ea=(17850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12500000000.0, 's^-1'), + n = 0, + Ea = (17850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60344,61 +56534,62 @@ reactant1 = """ NC4KET12 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {6,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.05e+16, 's^-1'), + n = 0, + Ea = (41600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60406,61 +56597,62 @@ reactant1 = """ NC4KET13 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {6,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {3,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.05e+16, 's^-1'), + n = 0, + Ea = (41600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60468,61 +56660,62 @@ reactant1 = """ NC4KET14 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {6,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,D} {14,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ CH2CH2CHO -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {1,S} {6,D} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {3,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60530,61 +56723,62 @@ reactant1 = """ NC4KET21 -1 C 0 {2,S} {6,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {1,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {2,S} {14,D} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60592,61 +56786,62 @@ reactant1 = """ NC4KET23 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {6,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {3,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {14,D} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.05e+16, 's^-1'), + n = 0, + Ea = (41600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60654,61 +56849,62 @@ reactant1 = """ NC4KET24 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {6,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {14,D} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60716,48 +56912,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -60765,17 +56961,13 @@ n = 0.97, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60783,48 +56975,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -60832,17 +57024,13 @@ n = 0, Ea = (-228, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60850,48 +57038,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -60899,17 +57087,13 @@ n = 0, Ea = (1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60917,63 +57101,64 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23800, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60981,50 +57166,50 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61032,17 +57217,13 @@ n = 0, Ea = (8698, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61050,63 +57231,64 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(14690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23800, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (14690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61114,46 +57296,46 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61161,17 +57343,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61179,46 +57357,46 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61226,17 +57404,13 @@ n = 0, Ea = (3400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61244,46 +57418,46 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61291,17 +57465,13 @@ n = 0, Ea = (5962, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61309,59 +57479,60 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9160000.0, 'cm^3/(mol*s)'), n=2, Ea=(7700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9160000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (7700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61369,59 +57540,60 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4460000.0, 'cm^3/(mol*s)'), n=2, Ea=(3200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4460000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61429,46 +57601,46 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61476,17 +57648,13 @@ n = 0, Ea = (6357, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61494,48 +57662,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61543,17 +57711,13 @@ n = 0, Ea = (51310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61561,48 +57725,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61610,17 +57774,13 @@ n = 0, Ea = (41970, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61628,48 +57788,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61677,17 +57837,13 @@ n = 0, Ea = (49150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61695,65 +57851,66 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(31.9, 'cm^3/(mol*s)'), n=3.17, Ea=(7172, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (31.9, 'cm^3/(mol*s)'), + n = 3.17, + Ea = (7172, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61761,65 +57918,66 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.74, 'cm^3/(mol*s)'), n=3.46, Ea=(3680, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.74, 'cm^3/(mol*s)'), + n = 3.46, + Ea = (3680, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61827,52 +57985,52 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61880,17 +58038,13 @@ n = 0, Ea = (9630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61898,54 +58052,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61953,17 +58107,13 @@ n = 0, Ea = (6460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61971,54 +58121,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62026,17 +58176,13 @@ n = 0, Ea = (2771, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62044,54 +58190,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62099,17 +58245,13 @@ n = 0, Ea = (4660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62117,56 +58259,56 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62174,17 +58316,13 @@ n = 0, Ea = (19380, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62192,56 +58330,56 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62249,17 +58387,13 @@ n = 0, Ea = (15250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62267,56 +58401,56 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62324,17 +58458,13 @@ n = 0, Ea = (17580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62342,54 +58472,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62397,17 +58527,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62415,54 +58541,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62470,17 +58596,13 @@ n = 0, Ea = (3400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62488,54 +58610,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62543,17 +58665,13 @@ n = 0, Ea = (4278, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62561,58 +58679,58 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62620,17 +58738,13 @@ n = 0, Ea = (13400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62638,58 +58752,58 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62697,17 +58811,13 @@ n = 0, Ea = (8600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62715,58 +58825,58 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62774,17 +58884,13 @@ n = 0, Ea = (11600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62792,42 +58898,42 @@ reactant1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHOOCOCH3 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,D} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 O 1 2 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62835,17 +58941,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62853,51 +58955,52 @@ reactant1 = """ CH3CHOOCOCH3 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,D} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 O 1 2 {5,S} """, product1 = """ CH2CHOOHCOCH3 -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 C 1 0 {1,S} {12,S} {13,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8900000000000.0, 's^-1'), n=0, Ea=(29700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8900000000000.0, 's^-1'), + n = 0, + Ea = (29700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62905,42 +59008,42 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHOOHCOCH3 -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 C 1 0 {1,S} {12,S} {13,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62948,17 +59051,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62966,32 +59065,32 @@ reactant1 = """ CH2CH2CHO -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {1,S} {6,D} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {3,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62999,17 +59098,13 @@ n = -0.52, Ea = (24590, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63017,38 +59112,38 @@ reactant1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -63056,17 +59151,13 @@ n = 0, Ea = (18000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63074,38 +59165,38 @@ reactant1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63113,17 +59204,13 @@ n = 0, Ea = (35000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63131,38 +59218,38 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63170,18 +59257,13 @@ n = 0, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H6CHO + X --> PRODUCTS + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63189,38 +59271,38 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63228,18 +59310,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H6CHO + X --> PRODUCTS + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63247,62 +59324,62 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37560, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (120000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (37560, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63310,48 +59387,48 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63359,18 +59436,13 @@ n = 1.8, Ea = (-1300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63378,46 +59450,46 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63425,18 +59497,13 @@ n = 1.12, Ea = (2320, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63444,46 +59511,46 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63491,18 +59558,13 @@ n = 0, Ea = (1868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63510,64 +59572,64 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40900, 'cm^3/(mol*s)'), n=2.5, Ea=(10200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40900, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63575,52 +59637,52 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63628,18 +59690,13 @@ n = 4.62, Ea = (3210, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63647,54 +59704,54 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63702,18 +59759,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63721,70 +59773,70 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40900, 'cm^3/(mol*s)'), n=2.5, Ea=(10200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40900, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63792,48 +59844,48 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6CHO-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {2,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63841,18 +59893,13 @@ n = 0.97, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63860,48 +59907,48 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6CHO-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 C 0 0 {1,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63909,18 +59956,13 @@ n = 1.61, Ea = (-35, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63928,62 +59970,62 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6CHO-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(552, 'cm^3/(mol*s)'), n=3.12, Ea=(-1176, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (552, 'cm^3/(mol*s)'), + n = 3.12, + Ea = (-1176, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63991,64 +60033,64 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6CHO-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {2,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(23790, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23790, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64056,64 +60098,64 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6CHO-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 C 0 0 {1,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9640, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64121,50 +60163,50 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6CHO-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64172,18 +60214,13 @@ n = 0.05, Ea = (17880, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64191,70 +60228,70 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H6CHO-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {2,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(23790, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23790, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64262,70 +60299,70 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H6CHO-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 C 0 0 {1,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9640, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64333,56 +60370,56 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H6CHO-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64390,18 +60427,13 @@ n = 0.05, Ea = (17880, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64409,51 +60441,52 @@ reactant1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(9600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (9600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64461,51 +60494,52 @@ reactant1 = """ C3H6CHO-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {2,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(740000000000.0, 's^-1'), n=0, Ea=(21970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (740000000000.0, 's^-1'), + n = 0, + Ea = (21970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64513,38 +60547,38 @@ reactant1 = """ C2H5CHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6CHO-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64552,18 +60586,13 @@ n = 0, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64571,38 +60600,38 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H6CHO-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64610,18 +60639,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64629,38 +60653,38 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6CHO-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 C 0 0 {1,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64668,18 +60692,13 @@ n = 0, Ea = (2900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64687,38 +60706,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H6CHO-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 C 0 0 {1,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64726,18 +60745,13 @@ n = 0, Ea = (6000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64745,44 +60759,44 @@ reactant1 = """ C2H5CHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -64790,18 +60804,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64809,42 +60818,42 @@ reactant1 = """ C2H5CHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -64852,18 +60861,13 @@ n = 0, Ea = (1459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64871,42 +60875,42 @@ reactant1 = """ C2H5CHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -64914,18 +60918,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64933,44 +60932,44 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64978,18 +60977,13 @@ n = 0.76, Ea = (-340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64997,34 +60991,34 @@ reactant1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -65032,18 +61026,13 @@ n = 0, Ea = (23000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65051,46 +61040,46 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65098,18 +61087,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65117,48 +61101,48 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65166,18 +61150,13 @@ n = 0, Ea = (8700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65185,42 +61164,42 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65228,18 +61207,13 @@ n = 0, Ea = (1389, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65247,44 +61221,44 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65292,18 +61266,13 @@ n = 0, Ea = (37600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65311,42 +61280,42 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65354,18 +61323,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65373,44 +61337,44 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -65418,18 +61382,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65437,48 +61396,48 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65486,18 +61445,13 @@ n = 0, Ea = (1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65505,50 +61459,50 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65556,18 +61510,13 @@ n = 0, Ea = (7949, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65575,50 +61524,50 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65626,18 +61575,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65645,56 +61589,56 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product3 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65702,18 +61646,13 @@ n = 0, Ea = (17050, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65721,56 +61660,56 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65778,18 +61717,13 @@ n = 0, Ea = (17580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65797,57 +61731,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(2.51e+98, 's^-1'), n=-23.81, Ea=(145300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.51e+98, 's^-1'), + n = -23.81, + Ea = (145300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHLSCHLAEGER ET AL. -J. PHYS. CHEM. A 2004, 108:4247-4253 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65855,57 +61788,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(9.85e+95, 's^-1'), n=-23.11, Ea=(147600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.85e+95, 's^-1'), + n = -23.11, + Ea = (147600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHLSCHLAEGER ET AL. -J. PHYS. CHEM. A 2004, 108:4247-4253 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65913,48 +61845,48 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65962,20 +61894,13 @@ n = 2.54, Ea = (6756, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG 90 -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE -J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65983,64 +61908,62 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(602000, 'cm^3/(mol*s)'), n=2.4, Ea=(2583, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (602000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (2583, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG 90 -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE -J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66048,70 +61971,68 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.36, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.36, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7154, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG 90 -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE -J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66119,70 +62040,68 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.46, Ea=(4598, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.904, 'cm^3/(mol*s)'), + n = 3.46, + Ea = (4598, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG 90 -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE -J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66190,50 +62109,50 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66241,19 +62160,13 @@ n = 0.51, Ea = (63, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TULLY, F.P., GOLDSMITH, J.E.M., AND DROEGE, A.T., -J. PHYS. CHEM., 90, 5932 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66261,50 +62174,50 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66312,19 +62225,13 @@ n = 1.53, Ea = (776, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TULLY, F.P., GOLDSMITH, J.E.M., AND DROEGE, A.T., -J. PHYS. CHEM., 90, 5932 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66332,60 +62239,60 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66393,18 +62300,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA AND SHAW ANALOG. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66412,60 +62314,60 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66473,18 +62375,13 @@ n = 0, Ea = (7900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM ISOBUTYL RATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66492,66 +62389,66 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(121500, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (121500, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66559,66 +62456,66 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.5, Ea=(12260, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12260, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66626,63 +62523,62 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(196800, 'cm^3/(mol*s)'), n=2.4, Ea=(1150, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (196800, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO TSANG 90 AND COHEN DATA -ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66690,48 +62586,48 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66739,19 +62635,13 @@ n = 2.03, Ea = (5136, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO TSANG 90 AND COHEN DATA -ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66759,56 +62649,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66816,18 +62706,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66835,56 +62720,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66892,17 +62777,13 @@ n = 0, Ea = (2800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66910,50 +62791,50 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66961,17 +62842,13 @@ n = 0, Ea = (46000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66979,50 +62856,50 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67030,17 +62907,13 @@ n = 0, Ea = (41350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67048,71 +62921,72 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(121500, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (121500, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67120,64 +62994,64 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67185,20 +63059,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 1.248E+05 1.99 1.435E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67206,62 +63073,62 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67269,18 +63136,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67288,70 +63150,70 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67359,18 +63221,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67378,70 +63235,70 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67449,18 +63306,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67468,76 +63320,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67545,18 +63397,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67564,76 +63411,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67641,18 +63488,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67660,56 +63502,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67717,17 +63559,13 @@ n = 0, Ea = (20440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67735,56 +63573,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67792,17 +63630,13 @@ n = 0, Ea = (16010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67810,76 +63644,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67887,18 +63721,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67906,76 +63735,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67983,19 +63812,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68003,76 +63826,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68080,18 +63903,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68099,76 +63917,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68176,19 +63994,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68196,72 +64008,72 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.5, Ea=(12260, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12260, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68269,64 +64081,64 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68334,19 +64146,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68354,62 +64160,62 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68417,19 +64223,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68437,70 +64237,70 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68508,19 +64308,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68528,70 +64322,70 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68599,19 +64393,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68619,76 +64407,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68696,19 +64484,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68716,76 +64498,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68793,19 +64575,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68813,72 +64589,72 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68886,18 +64662,13 @@ n = 0, Ea = (7900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68905,50 +64676,50 @@ reactant1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68956,17 +64727,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68974,50 +64741,50 @@ reactant1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69025,17 +64792,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69043,56 +64806,56 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69100,17 +64863,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69118,56 +64877,56 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69175,17 +64934,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69193,53 +64948,54 @@ reactant1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(4.98e+32, 's^-1'), n=-6.23, Ea=(40070, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.98e+32, 's^-1'), + n = -6.23, + Ea = (40070, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69247,53 +65003,54 @@ reactant1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.64e+37, 's^-1'), n=-7.4, Ea=(38670, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.64e+37, 's^-1'), + n = -7.4, + Ea = (38670, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69301,53 +65058,54 @@ reactant1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.65e+46, 's^-1'), n=-9.83, Ea=(55080, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.65e+46, 's^-1'), + n = -9.83, + Ea = (55080, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69355,62 +65113,62 @@ reactant1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e-18, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e-18, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69418,62 +65176,62 @@ reactant1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e-18, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e-18, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69481,68 +65239,68 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69550,17 +65308,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69568,68 +65322,68 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69637,17 +65391,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69655,64 +65405,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69720,17 +65470,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69738,74 +65484,74 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69813,17 +65559,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69831,74 +65573,74 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69906,17 +65648,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69924,74 +65662,74 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69999,17 +65737,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70017,74 +65751,74 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70092,17 +65826,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70110,70 +65840,70 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70181,17 +65911,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70199,70 +65925,70 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70270,17 +65996,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70288,44 +66010,44 @@ reactant1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70333,17 +66055,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70351,44 +66069,44 @@ reactant1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70396,17 +66114,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70414,76 +66128,76 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70491,19 +66205,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70511,76 +66219,76 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70588,19 +66296,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70608,76 +66310,76 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70685,18 +66387,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70704,76 +66401,76 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70781,18 +66478,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70800,68 +66492,68 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70869,17 +66561,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70887,68 +66575,68 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70956,17 +66644,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70974,64 +66658,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71039,17 +66723,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71057,66 +66737,66 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71124,18 +66804,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71143,66 +66818,66 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71210,18 +66885,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71229,72 +66899,72 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71302,18 +66972,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71321,72 +66986,72 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71394,18 +67059,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71413,72 +67073,72 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71486,18 +67146,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71505,72 +67160,72 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71578,18 +67233,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71597,66 +67247,66 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71664,18 +67314,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71683,66 +67328,66 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71750,18 +67395,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71769,72 +67409,72 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71842,18 +67482,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71861,72 +67496,72 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71934,18 +67569,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71953,72 +67583,72 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72026,18 +67656,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72045,72 +67670,72 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72118,18 +67743,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72137,52 +67757,52 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72190,18 +67810,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72209,50 +67824,50 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72260,18 +67875,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72279,50 +67889,50 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72330,18 +67940,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72349,54 +67954,54 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72404,18 +68009,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72423,60 +68023,60 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72484,18 +68084,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72503,56 +68098,56 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72560,18 +68155,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72579,60 +68169,60 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72640,19 +68230,13 @@ n = 0, Ea = (17110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H4+HO2=C2H4O+OH. -25 PERCENT OF BALDWIN ET AL (1986) RATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72660,58 +68244,58 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72719,18 +68303,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72738,52 +68317,52 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72791,18 +68370,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72810,64 +68384,64 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72875,18 +68449,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72894,70 +68463,70 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72965,18 +68534,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72984,70 +68548,70 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73055,18 +68619,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73074,60 +68633,60 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73135,18 +68694,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73154,66 +68708,66 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73221,18 +68775,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73240,66 +68789,66 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73307,18 +68856,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73326,62 +68870,62 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73389,18 +68933,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73408,62 +68947,62 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73471,18 +69010,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73490,64 +69024,64 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73555,18 +69089,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73574,64 +69103,64 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73639,18 +69168,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73658,68 +69182,68 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73727,18 +69251,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73746,68 +69265,68 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73815,18 +69334,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73834,54 +69348,54 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73889,17 +69403,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73907,54 +69417,54 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73962,17 +69472,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73980,56 +69486,56 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74037,17 +69543,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74055,56 +69557,56 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74112,17 +69614,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74130,56 +69628,56 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74187,18 +69685,13 @@ n = 0, Ea = (9000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74206,56 +69699,56 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74263,18 +69756,13 @@ n = 0, Ea = (9000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74282,64 +69770,64 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74347,17 +69835,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74365,64 +69849,64 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74430,17 +69914,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74448,70 +69928,70 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74519,17 +69999,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74537,70 +70013,70 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74608,17 +70084,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74626,68 +70098,68 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74695,17 +70167,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74713,68 +70181,68 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74782,17 +70250,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74800,82 +70264,82 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74883,17 +70347,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74901,82 +70361,82 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74984,17 +70444,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75002,82 +70458,82 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75085,17 +70541,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75103,82 +70555,82 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75186,17 +70638,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75204,82 +70652,82 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75287,17 +70735,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75305,82 +70749,82 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75388,17 +70832,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75406,82 +70846,82 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75489,17 +70929,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75507,76 +70943,76 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75584,17 +71020,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75602,76 +71034,76 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75679,17 +71111,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75697,76 +71125,76 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75774,17 +71202,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75792,76 +71216,76 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75869,17 +71293,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75887,58 +71307,58 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75946,17 +71366,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75964,58 +71380,58 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76023,17 +71439,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76041,56 +71453,56 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76098,17 +71510,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76116,62 +71524,62 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76179,17 +71587,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76197,68 +71601,68 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76266,17 +71670,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76284,68 +71684,68 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76353,17 +71753,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76371,74 +71767,74 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76446,17 +71842,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76464,74 +71856,74 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76539,17 +71931,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76557,74 +71945,74 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76632,17 +72020,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76650,74 +72034,74 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76725,17 +72109,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76743,64 +72123,64 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76808,17 +72188,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76826,70 +72202,70 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76897,17 +72273,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76915,70 +72287,70 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76986,17 +72358,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77004,56 +72372,56 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77061,17 +72429,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77079,62 +72443,62 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77142,17 +72506,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77160,68 +72520,68 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77229,17 +72589,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77247,68 +72603,68 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77316,17 +72672,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77334,74 +72686,74 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77409,17 +72761,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77427,74 +72775,74 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77502,17 +72850,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77520,74 +72864,74 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77595,17 +72939,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77613,74 +72953,74 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77688,17 +73028,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77706,64 +73042,64 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77771,17 +73107,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77789,70 +73121,70 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77860,17 +73192,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77878,70 +73206,70 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77949,17 +73277,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77967,60 +73291,60 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78028,18 +73352,13 @@ n = 0, Ea = (6000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78047,58 +73366,58 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78106,18 +73425,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78125,52 +73439,52 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78178,18 +73492,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78197,64 +73506,64 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78262,18 +73571,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78281,70 +73585,70 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78352,18 +73656,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78371,70 +73670,70 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78442,18 +73741,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78461,60 +73755,60 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78522,18 +73816,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78541,66 +73830,66 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78608,18 +73897,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78627,66 +73911,66 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78694,18 +73978,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78713,59 +73992,60 @@ reactant1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78773,46 +74053,46 @@ reactant1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78820,17 +74100,13 @@ n = 0, Ea = (42540, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78838,52 +74114,52 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78891,18 +74167,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78910,50 +74181,50 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78961,18 +74232,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78980,54 +74246,54 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79035,18 +74301,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79054,48 +74315,48 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79103,18 +74364,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79122,48 +74378,48 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79171,18 +74427,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79190,42 +74441,42 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -79233,17 +74484,13 @@ n = 0, Ea = (21500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79251,42 +74498,42 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79294,17 +74541,13 @@ n = 0, Ea = (17500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79312,42 +74555,42 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79355,17 +74598,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79373,50 +74612,50 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79424,18 +74663,13 @@ n = 0, Ea = (1660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79443,50 +74677,50 @@ reactant1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79494,18 +74728,13 @@ n = 0, Ea = (4700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79513,49 +74742,50 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41800000000000.0, 's^-1'), n=0, Ea=(52720, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41800000000000.0, 's^-1'), + n = 0, + Ea = (52720, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79563,48 +74793,48 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79612,17 +74842,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79630,46 +74856,46 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79677,17 +74903,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79695,50 +74917,50 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79746,17 +74968,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79764,56 +74982,56 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79821,17 +75039,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79839,52 +75053,52 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79892,17 +75106,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79910,46 +75120,46 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79957,17 +75167,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79975,40 +75181,40 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80016,17 +75222,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80034,40 +75236,40 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80075,19 +75277,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80095,50 +75291,50 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80146,17 +75342,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80164,50 +75356,50 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80215,19 +75407,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BALDWIN, R.R.; WALKER, R.W. -SYMP. INTL. CPMB. PROC. 1979, 17, 525. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80235,52 +75421,52 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80288,19 +75474,13 @@ n = 0, Ea = (8700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. -J. CHEM. SOC. 1960, 2059 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80308,46 +75488,46 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80355,18 +75535,13 @@ n = 0, Ea = (1389, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80374,48 +75549,48 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80423,19 +75598,13 @@ n = 0, Ea = (37600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BALDWIN, R.R. ET AL. -J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80443,48 +75612,48 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80492,18 +75661,13 @@ n = 0.76, Ea = (-340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80511,48 +75675,48 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80560,18 +75724,13 @@ n = 0, Ea = (-781, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80579,46 +75738,46 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80626,18 +75785,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80645,62 +75799,62 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3120000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3120000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80708,66 +75862,64 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(27400, 'cm^3/(mol*s)'), n=2.55, Ea=(15500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (27400, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 6.388E+05 1.99 1.913E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80775,72 +75927,70 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47600, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47600, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 3.330E+04 2.21 3.468E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80848,38 +75998,38 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -80887,20 +76037,13 @@ n = 0, Ea = (4810, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 2.377E+05 2.04 3.742E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80908,38 +76051,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80947,18 +76090,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80966,38 +76104,38 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81005,18 +76143,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81024,42 +76157,42 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H8OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81067,17 +76200,13 @@ n = 0, Ea = (-960, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81085,46 +76214,46 @@ reactant1 = """ IC4H8OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IO2C4H8OH -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {16,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 O 0 2 {2,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81132,17 +76261,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81150,63 +76275,64 @@ reactant1 = """ IO2C4H8OH -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {16,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 O 0 2 {2,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} +16 H 0 0 {6,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12500000000.0, 's^-1'), n=0, Ea=(18900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12500000000.0, 's^-1'), + n = 0, + Ea = (18900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81214,53 +76340,54 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 1 {2,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(24400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (24400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81268,53 +76395,54 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900000000000.0, 's^-1'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900000000000.0, 's^-1'), + n = 0, + Ea = (29400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81322,53 +76450,54 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H8O2H-T -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(24100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (24100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81376,57 +76505,58 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.53e+35, 's^-1'), n=-7.22, Ea=(39490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.53e+35, 's^-1'), + n = -7.22, + Ea = (39490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81434,57 +76564,58 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.523e+43, 's^-1'), n=-9.41, Ea=(41490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.523e+43, 's^-1'), + n = -9.41, + Ea = (41490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81492,48 +76623,48 @@ reactant1 = """ IC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 1 {2,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H8OOH-IO2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {12,S} -3 C 0 {2,S} {7,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {3,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {11,S} {12,S} +3 C 0 0 {1,S} {6,S} {9,S} {10,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81541,17 +76672,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81559,48 +76686,48 @@ reactant1 = """ TC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ TC4H8OOH-IO2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 C 0 {2,S} {7,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {2,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81608,17 +76735,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81626,48 +76749,48 @@ reactant1 = """ IC4H8O2H-T -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H8OOH-TO2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {2,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81675,17 +76798,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81693,61 +76812,62 @@ reactant1 = """ IC4H8OOH-IO2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {12,S} -3 C 0 {2,S} {7,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {3,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {11,S} {12,S} +3 C 0 0 {1,S} {6,S} {9,S} {10,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ IC4KETII -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {11,S} -3 C 0 {2,S} {5,S} {12,S} {13,S} -4 C 0 {2,S} {7,D} {14,S} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {15,S} -7 O 0 {4,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25000000000.0, 's^-1'), n=0, Ea=(21400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25000000000.0, 's^-1'), + n = 0, + Ea = (21400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81755,61 +76875,62 @@ reactant1 = """ IC4H8OOH-TO2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {2,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ IC4KETIT -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {7,D} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 O 0 {4,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(200000000000.0, 's^-1'), n=0, Ea=(26400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (200000000000.0, 's^-1'), + n = 0, + Ea = (26400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81817,61 +76938,62 @@ reactant1 = """ IC4KETII -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {11,S} -3 C 0 {2,S} {5,S} {12,S} {13,S} -4 C 0 {2,S} {7,D} {14,S} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {15,S} -7 O 0 {4,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81879,48 +77001,48 @@ reactant1 = """ IC4KETIT -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {7,D} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 O 0 {4,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81928,17 +77050,13 @@ n = 0, Ea = (42540, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81946,44 +77064,44 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81991,17 +77109,13 @@ n = 0, Ea = (12620, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82009,44 +77123,44 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H8O2H-T -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82054,17 +77168,13 @@ n = 0, Ea = (12620, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82072,57 +77182,58 @@ reactant1 = """ IC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 1 {2,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82130,57 +77241,58 @@ reactant1 = """ IC4H8O2H-T -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, product1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82188,57 +77300,58 @@ reactant1 = """ TC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82246,48 +77359,48 @@ reactant1 = """ IC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 1 {2,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82295,17 +77408,13 @@ n = -0.68, Ea = (29170, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82313,51 +77422,52 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.92e+66, 's^-1'), n=-14.22, Ea=(128100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.92e+66, 's^-1'), + n = -14.22, + Ea = (128100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82365,51 +77475,52 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(3.07e+55, 's^-1'), n=-11.49, Ea=(114300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.07e+55, 's^-1'), + n = -11.49, + Ea = (114300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82417,44 +77528,44 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82462,17 +77573,13 @@ n = -5.72, Ea = (20000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82480,60 +77587,58 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(340000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (340000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2492, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. -CHEMICAL KINETIC DATA BASE FOR HYDROCARBON PYROLYSIS -IND. ENG. CHEM. 31, 3-8 (1992) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82541,48 +77646,48 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82590,20 +77695,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE -J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82611,48 +77709,48 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H6CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -82660,20 +77758,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE -J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82681,44 +77772,44 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82726,20 +77817,13 @@ n = 0.7, Ea = (7633, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE -J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82747,63 +77831,64 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.42, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.42, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82811,61 +77896,62 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19280, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82873,65 +77959,66 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19280, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82939,46 +78026,46 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82986,17 +78073,13 @@ n = 0, Ea = (39900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83004,58 +78087,58 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83063,18 +78146,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83082,58 +78160,58 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83141,18 +78219,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83160,58 +78233,58 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83219,18 +78292,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83238,62 +78306,60 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. (REDUCED BY 20%) -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE -J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83301,44 +78367,44 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83346,20 +78412,13 @@ n = 1.76, Ea = (-1216, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE -J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83367,67 +78426,68 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19280, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83435,48 +78495,48 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83484,19 +78544,13 @@ n = 0, Ea = (13340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BALDWIN, R. R., DEAN, C. E., AND WALKER, R. W., -JCS FARADAY 2, 82, 1445 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83504,44 +78558,44 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83549,17 +78603,13 @@ n = -0.45, Ea = (23020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83567,44 +78617,44 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83612,17 +78662,13 @@ n = -1.21, Ea = (21050, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83630,48 +78676,48 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83679,17 +78725,13 @@ n = -5.71, Ea = (21450, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83697,42 +78739,42 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -83740,17 +78782,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83758,49 +78796,50 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.23e+47, 's^-1'), n=-9.74, Ea=(74260, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.23e+47, 's^-1'), + n = -9.74, + Ea = (74260, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83808,52 +78847,52 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83861,17 +78900,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83879,46 +78914,46 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83926,17 +78961,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83944,38 +78975,38 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83983,17 +79014,13 @@ n = 0, Ea = (12600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84001,47 +79028,48 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(139100000000.0, 's^-1'), n=0, Ea=(15600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (139100000000.0, 's^-1'), + n = 0, + Ea = (15600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84049,51 +79077,52 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(50000000000000.0, 's^-1'), n=0, Ea=(29100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (50000000000000.0, 's^-1'), + n = 0, + Ea = (29100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84101,59 +79130,60 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(21600, 'cm^3/(mol*s)'), n=2.38, Ea=(18990, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (21600, 'cm^3/(mol*s)'), + n = 2.38, + Ea = (18990, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84161,48 +79191,48 @@ reactant1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84210,17 +79240,13 @@ n = 0, Ea = (39900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84228,50 +79254,50 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84279,17 +79305,13 @@ n = 1.9, Ea = (18190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84297,79 +79319,80 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(470, 'cm^3/(mol*s)'), n=3.3, Ea=(19840, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (470, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (19840, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84377,40 +79400,40 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84418,17 +79441,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84436,50 +79455,50 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84487,17 +79506,13 @@ n = 2.05, Ea = (13580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84505,38 +79520,38 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84544,17 +79559,13 @@ n = 0, Ea = (9200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84562,46 +79573,46 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84609,19 +79620,13 @@ n = 0, Ea = (1649, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY C2H5O + O2 --> CH3CHO + HO2 -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84629,48 +79634,48 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84678,19 +79683,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY CH3O + X --> CH2O + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84698,50 +79697,50 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84749,19 +79748,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY CH3O + X --> CH2O + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84769,44 +79762,44 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84814,19 +79807,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY CH3O + X --> CH2O + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84834,46 +79821,46 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84881,19 +79868,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY CH3O + X --> CH2O + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84901,44 +79882,44 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84946,19 +79927,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY CH3O + X --> CH2O + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84966,44 +79941,44 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85011,18 +79986,13 @@ n = 0.76, Ea = (-340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85030,46 +80000,46 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85077,17 +80047,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85095,48 +80061,48 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85144,17 +80110,13 @@ n = 0, Ea = (8700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85162,42 +80124,42 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85205,17 +80167,13 @@ n = 0, Ea = (1389, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85223,44 +80181,44 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85268,17 +80226,13 @@ n = 0, Ea = (40700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85286,42 +80240,42 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85329,17 +80283,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85347,34 +80297,34 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -85382,17 +80332,13 @@ n = 0, Ea = (4809, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85400,48 +80346,48 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC3H6OCHO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 O 1 {2,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85449,17 +80395,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85467,54 +80409,54 @@ reactant1 = """ TC3H6OCHO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 O 1 {2,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(39800000000000.0, 's^-1'), n=0, Ea=(9700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (39800000000000.0, 's^-1'), + n = 0, + Ea = (9700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN AND GAFFURI, 1995. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85522,38 +80464,38 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85561,19 +80503,13 @@ n = 0, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH C3H6 + H --> IC3H7 X 2. -TSANG, W., IND. ENG. CHEM. 1992, 31, 3--8 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85581,38 +80517,38 @@ reactant1 = """ IC3H6CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85620,17 +80556,13 @@ n = 0, Ea = (4800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85638,46 +80570,46 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -85685,18 +80617,13 @@ n = 2.38, Ea = (18990, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85704,42 +80631,42 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H7OOH -1 C 0 {2,D} {7,S} {8,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {14,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {3,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {12,S} {13,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85747,18 +80674,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85766,40 +80688,40 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85807,18 +80729,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85826,42 +80743,42 @@ reactant1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC4H8OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85869,17 +80786,13 @@ n = 0, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85887,46 +80800,46 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -85934,19 +80847,13 @@ n = 2, Ea = (17830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH HCO + H2 --> CH2O + H -(TSANG/HAMPSON 86) X 5 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85954,40 +80861,40 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85995,17 +80902,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86013,50 +80916,50 @@ reactant1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86064,18 +80967,13 @@ n = 0, Ea = (18160, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86083,50 +80981,50 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86134,18 +81032,13 @@ n = 1.9, Ea = (18190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86153,80 +81046,80 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(470, 'cm^3/(mol*s)'), n=3.3, Ea=(19840, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (470, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (19840, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86234,44 +81127,44 @@ reactant1 = """ IC3H6CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -86279,18 +81172,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO 1C4H8+OH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86298,42 +81186,42 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ TC3H6OHCHO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {13,S} -5 C 0 {2,S} {6,D} {14,S} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86341,18 +81229,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86360,42 +81243,42 @@ reactant1 = """ TC3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ TC3H6OHCHO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {13,S} -5 C 0 {2,S} {6,D} {14,S} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86403,19 +81286,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86423,36 +81300,36 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ TC3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86460,19 +81337,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHOH --> CH3CHO + H. -NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86480,36 +81351,36 @@ reactant1 = """ IC3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 O 0 {2,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ TC3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86517,19 +81388,13 @@ n = 0, Ea = (1560, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH C3H6 + H --> IC3H7 X 2. -TSANG, W., IND. ENG. CHEM. 1992, 31, 3--8 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86537,34 +81402,34 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 O 0 {2,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86572,17 +81437,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86590,55 +81451,56 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ TC3H6O2CHO -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,D} {14,S} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -""", - degeneracy = 1, - kinetics = Arrhenius(A=(1.99e+17, 'cm^3/(mol*s)'), n=-2.1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} +14 O 1 2 {5,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.99e+17, 'cm^3/(mol*s)'), + n = -2.1, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86646,51 +81508,52 @@ reactant1 = """ TC3H6O2CHO -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,D} {14,S} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} +14 O 1 2 {5,S} """, product1 = """ IC3H5O2HCHO -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 C 0 0 {1,S} {10,D} {13,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {14,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(29880, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (29880, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86698,51 +81561,52 @@ reactant1 = """ TC3H6O2CHO -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,D} {14,S} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} +14 O 1 2 {5,S} """, product1 = """ TC3H6O2HCO -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 C 1 0 {1,S} {13,D} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {5,D} +14 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(25750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (25750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86750,42 +81614,42 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H5O2HCHO -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 C 0 0 {1,S} {10,D} {13,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {14,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86793,19 +81657,13 @@ n = 0, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -REVERSE ANALOGY IC4H8 + CH3 --> NEOC5H11. -SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86813,59 +81671,60 @@ reactant1 = """ TC3H6O2HCO -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 C 1 0 {1,S} {13,D} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {5,D} +14 H 0 0 {6,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.244e+18, 's^-1'), n=-1.43, Ea=(4800, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.244e+18, 's^-1'), + n = -1.43, + Ea = (4800, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86873,44 +81732,44 @@ reactant1 = """ TC3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86918,19 +81777,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -MIYOSHI, A; MATSUI, H; WASHIDA, N.; -J. PHYS. CHEM. 1990, 94, 3016 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86938,44 +81791,44 @@ reactant1 = """ IC3H6CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ TC3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -86983,18 +81836,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87002,60 +81850,60 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.725e-19, 'cm^3/(mol*s)'), n=0, Ea=(7240, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.725e-19, 'cm^3/(mol*s)'), + n = 0, + Ea = (7240, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87063,64 +81911,64 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.62e-20, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.62e-20, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87128,48 +81976,48 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87177,19 +82025,13 @@ n = 0, Ea = (1310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -LOHDI, Z.H.; WALKER, R.W.; -J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A + HO2) (X 0.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87197,50 +82039,50 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87248,18 +82090,13 @@ n = -0.32, Ea = (-131, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87267,57 +82104,58 @@ reactant1 = """ TC4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 C 0 {1,S} {6,D} {15,S} -6 O 0 {5,D} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 C 0 0 {1,S} {12,D} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {5,D} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(10000000000000.0, 's^-1'), n=0, Ea=(26290, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (10000000000000.0, 's^-1'), + n = 0, + Ea = (26290, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87325,57 +82163,58 @@ reactant1 = """ TC4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 C 0 {1,S} {6,D} {15,S} -6 O 0 {5,D} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 C 0 0 {1,S} {12,D} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {5,D} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8520000000000.0, 's^-1'), n=0, Ea=(20090, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8520000000000.0, 's^-1'), + n = 0, + Ea = (20090, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87383,48 +82222,48 @@ reactant1 = """ TC4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 C 0 {1,S} {6,D} {15,S} -6 O 0 {5,D} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 C 0 0 {1,S} {12,D} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {5,D} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O2C4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {14,S} {15,S} {16,S} -5 C 0 {1,S} {6,D} {17,S} -6 O 0 {5,D} -7 O 0 {2,S} {8,S} -8 O 1 {7,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,D} {16,S} +6 O 0 2 {2,S} {17,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} +16 H 0 0 {5,S} +17 O 1 2 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87432,18 +82271,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87451,58 +82285,58 @@ reactant1 = """ O2C4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {14,S} {15,S} {16,S} -5 C 0 {1,S} {6,D} {17,S} -6 O 0 {5,D} -7 O 0 {2,S} {8,S} -8 O 1 {7,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,D} {16,S} +6 O 0 2 {2,S} {17,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} +16 H 0 0 {5,S} +17 O 1 2 {6,S} """, product1 = """ O2HC4H8CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {14,S} {15,S} {16,S} -5 C 1 {1,S} {6,D} -6 O 0 {5,D} -7 O 0 {2,S} {8,S} -8 O 0 {7,S} {17,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 C 1 0 {1,S} {16,D} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {6,D} +17 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(216000000000.0, 's^-1'), n=0, Ea=(15360, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (216000000000.0, 's^-1'), + n = 0, + Ea = (15360, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87510,48 +82344,48 @@ reactant1 = """ IC4H8O2H-T -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ O2HC4H8CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {14,S} {15,S} {16,S} -5 C 1 {1,S} {6,D} -6 O 0 {5,D} -7 O 0 {2,S} {8,S} -8 O 0 {7,S} {17,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 C 1 0 {1,S} {16,D} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {6,D} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87559,17 +82393,13 @@ n = 0, Ea = (4809, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87577,66 +82407,66 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87644,18 +82474,13 @@ n = 0, Ea = (4000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87663,52 +82488,52 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87716,17 +82541,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87734,60 +82555,60 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87795,18 +82616,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87814,44 +82630,44 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87859,18 +82675,13 @@ n = 0, Ea = (2583, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87878,42 +82689,42 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87921,18 +82732,13 @@ n = 0, Ea = (5960, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87940,54 +82746,54 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(390000, 'cm^3/(mol*s)'), n=2.5, Ea=(5821, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (390000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (5821, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87995,42 +82801,42 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88038,18 +82844,13 @@ n = 0, Ea = (60690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88057,46 +82858,46 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88104,18 +82905,13 @@ n = 0, Ea = (8030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88123,40 +82919,40 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88164,18 +82960,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88183,34 +82974,34 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88218,18 +83009,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88237,44 +83023,44 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88282,18 +83068,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88301,46 +83082,46 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.163e+40, 's^-1'), n=-8.31, Ea=(45110, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.163e+40, 's^-1'), + n = -8.31, + Ea = (45110, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88348,32 +83129,32 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88381,18 +83162,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88400,30 +83176,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88431,19 +83207,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// -METHYL FORMATE SUBMECHANISM, DOOLEY ET AL. IJCK 2009 -////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88451,30 +83221,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88482,17 +83252,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88500,36 +83266,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88537,17 +83303,13 @@ n = 2.537, Ea = (6494.2, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88555,38 +83317,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88594,17 +83356,13 @@ n = 0.054, Ea = (3340.5, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88612,55 +83370,56 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.291, 'cm^3/(mol*s)'), n=3.7, Ea=(6823.8, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.291, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (6823.8, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88668,40 +83427,40 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88709,17 +83468,13 @@ n = 2.44, Ea = (16594.3, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88727,46 +83482,46 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88774,17 +83529,13 @@ n = 2.44, Ea = (16594.3, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88792,44 +83543,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88837,17 +83588,13 @@ n = 0.45, Ea = (4823.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88855,36 +83602,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88892,17 +83639,13 @@ n = 2.44, Ea = (4593.2, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88910,38 +83653,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88949,17 +83692,13 @@ n = 0.0796, Ea = (51749.8, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88967,53 +83706,54 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(102500, 'cm^3/(mol*s)'), n=2.5, Ea=(18430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (102500, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (18430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89021,48 +83761,48 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89070,17 +83810,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89088,44 +83824,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89133,17 +83869,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89151,42 +83883,42 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89194,17 +83926,13 @@ n = 2.44, Ea = (16594.3, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89212,36 +83940,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89249,17 +83977,13 @@ n = 2.52, Ea = (5736.8, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89267,38 +83991,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89306,17 +84030,13 @@ n = -0.981, Ea = (4946.1, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89324,42 +84044,42 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89367,17 +84087,13 @@ n = 3.69, Ea = (6052.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89385,46 +84101,46 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89432,17 +84148,13 @@ n = 2.18, Ea = (16544.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89450,40 +84162,40 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89491,17 +84203,13 @@ n = 2.18, Ea = (16544.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89509,44 +84217,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89554,17 +84262,13 @@ n = 0.83, Ea = (2912.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89572,36 +84276,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89609,17 +84313,13 @@ n = 2.47, Ea = (4047.8, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89627,38 +84327,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89666,17 +84366,13 @@ n = 0.113, Ea = (50759.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89684,40 +84380,40 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89725,17 +84421,13 @@ n = 1.9, Ea = (17010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89743,48 +84435,48 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89792,17 +84484,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89810,44 +84498,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89855,17 +84543,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89873,42 +84557,42 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89916,17 +84600,13 @@ n = 2.18, Ea = (16544.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89934,48 +84614,48 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89983,17 +84663,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90001,28 +84677,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -90030,17 +84706,13 @@ n = 1.54, Ea = (34700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90048,28 +84720,28 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -90077,17 +84749,13 @@ n = 2.02, Ea = (5730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90095,24 +84763,24 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -90120,17 +84788,13 @@ n = -0.03, Ea = (38178, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90138,28 +84802,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90167,17 +84831,13 @@ n = 0, Ea = (22000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90185,39 +84845,40 @@ reactant1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ HOCH2OCO -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 C 1 0 {2,S} {8,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 O 0 2 {4,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (14000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90225,43 +84886,44 @@ reactant1 = """ HOCH2OCO -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 C 1 0 {2,S} {8,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 O 0 2 {4,D} """, product1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.238e+19, 's^-1'), n=-2.02, Ea=(19690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.238e+19, 's^-1'), + n = -2.02, + Ea = (19690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90269,43 +84931,44 @@ reactant1 = """ HOCH2OCO -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 C 1 0 {2,S} {8,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 O 0 2 {4,D} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.413e+17, 's^-1'), n=-1.57, Ea=(22120, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.413e+17, 's^-1'), + n = -1.57, + Ea = (22120, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90313,30 +84976,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90344,17 +85007,13 @@ n = 0, Ea = (2500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90362,38 +85021,38 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -90401,17 +85060,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2O+VINYL RAUK ET AL. IMPORTANT: DO NOT DISCARD IN SUBMECHANISM, THIS REACTION IS ALSO DESCRIBED IN DME OXIDATION. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90419,38 +85074,38 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -90458,17 +85113,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90476,34 +85127,34 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OC*OOOH -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {10,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {6,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {4,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90511,17 +85162,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90529,34 +85176,34 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HO2CH2OCHO -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {10,S} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,D} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90564,17 +85211,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90582,34 +85225,34 @@ reactant1 = """ CH3OC*OO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OC*OOOH -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {10,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {6,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {4,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90617,17 +85260,13 @@ n = 2.41, Ea = (-4132, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90635,34 +85274,34 @@ reactant1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HO2CH2OCHO -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {10,S} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,D} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90670,17 +85309,13 @@ n = 2.41, Ea = (-4132, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Reverse of NC3H7O2H = NC3H7O + OH computed from forward expressions of Healy et al, + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90688,42 +85323,42 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OC*OO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90731,17 +85366,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Reverse of NC3H7O2H = NC3H7O + OH computed from forward expressions of Healy et al, + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90749,42 +85380,42 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90792,17 +85423,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90810,30 +85437,30 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OC*OO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90841,17 +85468,13 @@ n = 0, Ea = (9200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90859,32 +85482,32 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OC*OOO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90892,17 +85515,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90910,32 +85529,32 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OOCH2OCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90943,17 +85562,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90961,41 +85576,42 @@ reactant1 = """ OOCH2OCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 O 1 2 {4,S} """, product1 = """ HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(247000000000.0, 's^-1'), n=0, Ea=(28900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (247000000000.0, 's^-1'), + n = 0, + Ea = (28900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91003,41 +85619,42 @@ reactant1 = """ CH3OC*OOO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 O 1 2 {4,S} """, product1 = """ CH2OC*OOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(741000000000.0, 's^-1'), n=0, Ea=(28900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (741000000000.0, 's^-1'), + n = 0, + Ea = (28900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91045,32 +85662,32 @@ reactant1 = """ CH2O2H -1 C 1 {2,S} {4,S} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91078,17 +85695,13 @@ n = 1.65, Ea = (36591, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91096,32 +85709,32 @@ reactant1 = """ OCH2O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 O 1 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91129,17 +85742,13 @@ n = 1.633, Ea = (5588, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91147,26 +85756,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O2H -1 C 1 {2,S} {4,S} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91174,17 +85783,13 @@ n = 0, Ea = (12900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91192,50 +85797,51 @@ reactant1 = """ CH2OC*OOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(3.801e+18, 's^-1'), n=-1.47, Ea=(37360, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.801e+18, 's^-1'), + n = -1.47, + Ea = (37360, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91243,50 +85849,51 @@ reactant1 = """ CH2OC*OOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(3.801e+18, 's^-1'), n=-1.47, Ea=(37360, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.801e+18, 's^-1'), + n = -1.47, + Ea = (37360, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91294,46 +85901,47 @@ reactant1 = """ CH2OC*OOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ CYOCH2OC*O -1 C 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 {3,S} {4,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 0 {1,S} {2,S} -5 O 0 {2,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91341,46 +85949,47 @@ reactant1 = """ HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, product1 = """ CYOCH2OC*O -1 C 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 {3,S} {4,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 0 {1,S} {2,S} -5 O 0 {2,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91388,36 +85997,36 @@ reactant1 = """ CH2OC*OOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OOCH2OC*OOOH -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {8,S} -8 O 0 {7,S} {11,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {8,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {11,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 O 1 2 {4,S} +11 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91425,17 +86034,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91443,36 +86048,36 @@ reactant1 = """ HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HOOCH2OC*OOO -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {10,S} +6 O 0 2 {4,S} {11,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 O 1 2 {5,S} +11 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91480,17 +86085,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91498,49 +86099,50 @@ reactant1 = """ HOOCH2OC*OOO -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {10,S} +6 O 0 2 {4,S} {11,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 O 1 2 {5,S} +11 H 0 0 {6,S} """, product1 = """ O*CHOC*OOOH -1 C 0 {2,S} {3,D} {8,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 C 0 {2,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {9,S} -8 H 0 {1,S} -9 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(28900000000.0, 's^-1'), n=0, Ea=(21863, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (28900000000.0, 's^-1'), + n = 0, + Ea = (21863, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91548,50 +86150,51 @@ reactant1 = """ O*CHOC*OOOH -1 C 0 {2,S} {3,D} {8,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 C 0 {2,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {9,S} -8 H 0 {1,S} -9 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.05e+16, 's^-1'), + n = 0, + Ea = (41600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91599,34 +86202,34 @@ reactant1 = """ CYOCH2OC*O -1 C 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 {3,S} {4,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 0 {1,S} {2,S} -5 O 0 {2,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHOOCO -1 C 0 {2,S} {4,D} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91634,17 +86237,13 @@ n = 1.5, Ea = (2005, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91652,36 +86251,36 @@ reactant1 = """ CYOCH2OC*O -1 C 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 {3,S} {4,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 0 {1,S} {2,S} -5 O 0 {2,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHOOCO -1 C 0 {2,S} {4,D} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91689,17 +86288,13 @@ n = 2, Ea = (-1192.2, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91707,38 +86302,38 @@ reactant1 = """ CYOCH2OC*O -1 C 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 {3,S} {4,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 0 {1,S} {2,S} -5 O 0 {2,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CHOOCO -1 C 0 {2,S} {4,D} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91746,17 +86341,13 @@ n = 0, Ea = (12976.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91764,26 +86355,26 @@ reactant1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CHOOCO -1 C 0 {2,S} {4,D} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -91791,17 +86382,13 @@ n = 0, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91809,26 +86396,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CHOOCO -1 C 0 {2,S} {4,D} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -91836,17 +86423,13 @@ n = 0, Ea = (36730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91854,36 +86437,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91891,17 +86474,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CONSIDER ETHYL FORMATE FORAMATION AND CONSUMPTION FROM WESTBROOK + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91909,55 +86488,56 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(188000, 'cm^3/(mol*s)'), n=2.8, Ea=(6280, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (188000, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (6280, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91965,44 +86545,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92010,17 +86590,13 @@ n = 0, Ea = (47500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92028,42 +86604,42 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92071,17 +86647,13 @@ n = 0, Ea = (7850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92089,44 +86661,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92134,17 +86706,13 @@ n = 1, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92152,46 +86720,46 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92199,17 +86767,13 @@ n = 0, Ea = (20430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92217,48 +86781,48 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92266,17 +86830,13 @@ n = 0, Ea = (11600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92284,50 +86844,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92335,17 +86895,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92353,54 +86909,54 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92408,17 +86964,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92426,50 +86978,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92477,17 +87029,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92495,52 +87043,52 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92548,17 +87096,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92566,34 +87110,34 @@ reactant1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92601,17 +87145,13 @@ n = -0.4, Ea = (24610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92619,44 +87159,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92664,17 +87204,13 @@ n = 0, Ea = (47500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92682,55 +87218,56 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(325000, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (325000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (4471, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92738,42 +87275,42 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92781,17 +87318,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92799,44 +87332,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92844,17 +87377,13 @@ n = 1.6, Ea = (-35, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92862,46 +87391,46 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92909,17 +87438,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92927,48 +87452,48 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92976,17 +87501,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92994,50 +87515,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93045,17 +87566,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93063,54 +87580,54 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93118,17 +87635,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93136,50 +87649,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93187,17 +87700,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93205,52 +87714,52 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93258,17 +87767,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93276,34 +87781,34 @@ reactant1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93311,17 +87816,13 @@ n = -0.9, Ea = (14040, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93329,55 +87830,56 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(650000, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (650000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (4471, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93385,55 +87887,56 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(551000, 'cm^3/(mol*s)'), n=2.5, Ea=(2830, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (551000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2830, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93441,44 +87944,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93486,17 +87989,13 @@ n = 1.6, Ea = (-35, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93504,61 +88003,62 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.51, 'cm^3/(mol*s)'), n=3.5, Ea=(5481, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.51, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5481, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93566,59 +88066,60 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9640, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93626,44 +88127,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93671,17 +88172,13 @@ n = 0, Ea = (49700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93689,50 +88186,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93740,17 +88237,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93758,65 +88251,66 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4820, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93824,34 +88318,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -93859,17 +88353,13 @@ n = 1.5, Ea = (37410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93877,47 +88367,48 @@ reactant1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(1550000.0, 'cm^3/(mol*s)'), n=2, Ea=(5734, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1550000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (5734, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93925,36 +88416,36 @@ reactant1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93962,17 +88453,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93980,36 +88467,36 @@ reactant1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94017,17 +88504,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94035,36 +88518,36 @@ reactant1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94072,17 +88555,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94090,36 +88569,36 @@ reactant1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94127,17 +88606,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94145,36 +88620,36 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94182,17 +88657,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94200,49 +88671,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, product1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(16000000000000.0, 's^-1'), n=0, Ea=(50000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (16000000000000.0, 's^-1'), + n = 0, + Ea = (50000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94250,56 +88722,56 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=2.4, Ea=(2583, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (150000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (2583, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" -ETHYL PROPANOATE -CONSIDER METHYL ACETATE FORMATION AND CONSUMPTION FROM WESTBROOK. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94307,55 +88779,56 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(95000, 'cm^3/(mol*s)'), n=2.4, Ea=(1140, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (95000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (1140, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94363,44 +88836,44 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94408,17 +88881,13 @@ n = 0.5, Ea = (63, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94426,61 +88895,62 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e-10, 'cm^3/(mol*s)'), n=6.4, Ea=(893, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e-10, 'cm^3/(mol*s)'), + n = 6.4, + Ea = (893, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94488,59 +88958,60 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900, 'cm^3/(mol*s)'), n=2.5, Ea=(10532, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10532, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94548,44 +89019,44 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94593,17 +89064,13 @@ n = 0, Ea = (48200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94611,50 +89078,50 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94662,17 +89129,13 @@ n = 0, Ea = (2873, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94680,65 +89143,66 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3610, 'cm^3/(mol*s)'), n=2.5, Ea=(10532, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3610, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10532, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94746,34 +89210,34 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94781,17 +89245,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94799,55 +89259,56 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(94000, 'cm^3/(mol*s)'), n=2.8, Ea=(6280, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (94000, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (6280, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94855,55 +89316,56 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(980000, 'cm^3/(mol*s)'), n=2.4, Ea=(4750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (980000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (4750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94911,44 +89373,44 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94956,17 +89418,13 @@ n = 1, Ea = (1590, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94974,61 +89432,62 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.452, 'cm^3/(mol*s)'), n=3.6, Ea=(7154, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.452, 'cm^3/(mol*s)'), + n = 3.6, + Ea = (7154, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95036,59 +89495,60 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40400, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40400, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95096,44 +89556,44 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95141,17 +89601,13 @@ n = 0, Ea = (52000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95159,50 +89615,50 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95210,17 +89666,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95228,65 +89680,66 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.5, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95294,50 +89747,50 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95345,17 +89798,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95363,54 +89812,54 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95418,17 +89867,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95436,50 +89881,50 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95487,17 +89932,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95505,54 +89946,54 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95560,17 +90001,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95578,34 +90015,34 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95613,17 +90050,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95631,36 +90064,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -95668,17 +90101,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95686,36 +90115,36 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -95723,17 +90152,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95741,36 +90166,36 @@ reactant1 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -95778,17 +90203,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95796,36 +90217,36 @@ reactant1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -95833,17 +90254,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95851,36 +90268,36 @@ reactant1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -95888,17 +90305,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95906,34 +90319,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95941,17 +90354,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95959,34 +90368,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95994,17 +90403,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96012,18 +90417,18 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -96033,22 +90438,14 @@ Ea = (104380, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MRH - - -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96056,18 +90453,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -96077,22 +90474,14 @@ Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) -H2+AR = H+H+AR 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 -H2+HE = H+H+HE 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96100,38 +90489,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.714e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.75}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, '[C]=O': 1.9, '[Ar]': 0.75}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) -O+O+AR = O2+AR 1.886E+13 0.00 -1.788E+03 0.0 0.0 0.0 -O+O+HE = O2+HE 1.886E+13 0.00 -1.788E+03 0.0 0.0 0.0 -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96139,37 +90520,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(3.8e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.38, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.38}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.38, '[C]=O': 1.9, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) -H+OH+M = H2O+M 2.212E+22 -2.00 0.000E+00 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96177,20 +90553,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -96209,33 +90585,14 @@ alpha = 0.5, T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'O': 16.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 16.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FORMATION AND CONSUMPTION OF HO2 - -COBOS ET AL., J. PHYS. CHEM. 89:342 (1985) FOR KINF -MICHAEL, ET AL., J. PHYS. CHEM. A, 106:5297 (2002) FOR K0 - -================================================================================= -MAIN BATH GAS IS N2 (COMMENT THIS REACTION OTHERWISE) - -H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 0.0 0.0 0.0 -LOW/6.366E+20 -1.72 5.248E+02/ -TROE/0.8 1E-30 1E+30/ -H2/2.0/ H2O/11./ O2/0.78/ CO/1.9/ CO2/3.8/ - -================================================================================= -MAIN BATH GAS IS AR OR HE (COMMENT THIS REACTION OTHERWISE) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96243,22 +90600,22 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -96277,19 +90634,14 @@ alpha = 0.5, T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.64, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.64}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.64, '[C]=O': 1.9, '[Ar]': 0.64}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -BROUWER ET AL., J. CHEM. PHYS. 86:6171 (1987) FOR KINF -WARNATZ, J. IN COMBUSTION CHEMISTRY (1984) FOR K0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96297,20 +90649,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Lindemann( @@ -96326,19 +90678,14 @@ Ea = (4191, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.87}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.87}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM CONSTRUCTED BY MCHAOS -TROE, 15TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96346,20 +90693,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -96369,21 +90716,14 @@ Ea = (14874, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 6.0}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 6.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FIT OF WESTMORELAND, AICHE J., 1986, REL. TO N2 - TIM ADJUSTED FROM MTA'S -RATE CONSTANT, WHICH WAS REL TO AR. -LEAST SQUARES FIT TO AVAILABLE EXPERIMENTAL RESULTS """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96391,22 +90731,22 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -96417,19 +90757,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -DIRECTION CHANGE -OCHO+M = H+CO2+M 5.315E+14 -0.35 1.758E+04 -REV/ 7.500E+13 0.00 2.900E+04 / + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96437,22 +90771,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -96462,18 +90796,14 @@ Ea = (99900, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FRIEDRICHS ET AL., IJCK 2004, 36, 157 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96481,38 +90811,34 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(3.1e+45, 'cm^3/(mol*s)'), n=-8, Ea=(97510, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96520,30 +90846,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -96562,25 +90888,14 @@ T3 = (570, 'K'), T1 = (0, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ---- USED IN LI ET AL. (IJCK, SUBMITTED) --- -WALTER ET AL. 23RD SYMP. (INT.) COMBUST. P107 (1990) -CH3+CH3(+M) = C2H6(+M) 9.214E+16 -1.17 6.358E+02 -LOW/1.135E+36 -5.246 1.705E+03/ -TROE/0.405 1120. 69.6 1.E+15/ -H2/2/ H2O/5/ CO/2/ CO2/3/ -WANG ET AL., JPC A 107:11414 (2003) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96588,24 +90903,24 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -96625,18 +90940,14 @@ T3 = (74, 'K'), T1 = (2941, 'K'), T2 = (6964, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GRI 1.2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96644,26 +90955,26 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -96684,18 +90995,13 @@ T1 = (2500000000.0, 'K'), T2 = (1786000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN AND PITZ RATE EXPRESSIONS FOR CH3O2 SYSTEM. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96703,24 +91009,24 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -96731,19 +91037,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -//REV/ 7.282E+13 0.42 3.333E+04 / -CRIBB ET AL. COMBUST FLAME, 88:186 (1992) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96751,24 +91051,24 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -96779,17 +91079,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PAGE ET AL., JPC, 93:4404 (1989) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96797,26 +91093,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -96836,20 +91132,14 @@ T3 = (195, 'K'), T1 = (5900, 'K'), T2 = (6394, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MC LIN -GRI-3.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96857,26 +91147,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -96896,18 +91186,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96915,26 +91201,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -96954,18 +91240,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96973,26 +91255,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97012,18 +91294,14 @@ T3 = (208, 'K'), T1 = (3922, 'K'), T2 = (10180, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GRI-3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97031,22 +91309,22 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97061,18 +91339,14 @@ T3 = (78, 'K'), T1 = (1995, 'K'), T2 = (5590, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GRI-1.2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97080,24 +91354,24 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -97117,18 +91391,14 @@ T3 = (275, 'K'), T1 = (1226, 'K'), T2 = (5185, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97136,16 +91406,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -97155,18 +91425,14 @@ Ea = (600, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[C]=O': 0.0, 'C(=O)=O': 0.0, 'O': 0.0, '[Ar]': 0.0}, + efficiencies = {'[C]=O': 0.0, 'O=C=O': 0.0, 'O': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -N2 ASSUMED = AR + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97174,30 +91440,30 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97217,29 +91483,14 @@ T3 = (125, 'K'), T1 = (2219, 'K'), T2 = (6882, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2(S)+AR = CH2+AR 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 - -USED ORIGINALLY IN JUAN LI'S PHD THESIS, UPDATED ABOVE IN THE CH3OH SECTION -GRI-3.0 -CH2(S)+H2O(+M) = CH3OH(+M) 2.000E+13 0.00 0.000E+00 -LOW / 2.700E+38 -6.300 3100.00/ -TROE/ 0.1507 134.00 2383.00 7265.00 / -H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97247,28 +91498,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97288,19 +91539,14 @@ T3 = (210, 'K'), T1 = (984, 'K'), T2 = (4374, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 (X 1.5 (WKM)) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97308,26 +91554,26 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Lindemann( @@ -97339,18 +91585,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97358,28 +91599,28 @@ reactant1 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = ThirdBody( @@ -97390,19 +91631,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN -ANALOGY TO CH3CO=CH3+CO + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97410,22 +91645,22 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -97436,20 +91671,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FRANK, P.; BHASKARAN, K.A.; JUST, TH. -ACETYLENE OXIDATION: THE REACTION C2H2 + O AT HIGH TEMPERATURES -SYMP. INT. COMBUST. PROC. 21, 885 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97457,26 +91685,26 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97496,19 +91724,14 @@ T3 = (207.5, 'K'), T1 = (2663, 'K'), T2 = (6095, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN LITERATURE SEARCH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97516,26 +91739,26 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97555,19 +91778,14 @@ T3 = (180, 'K'), T1 = (1035, 'K'), T2 = (5417, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97575,24 +91793,24 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97612,19 +91830,14 @@ T3 = (98.5, 'K'), T1 = (1302, 'K'), T2 = (4167, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97632,22 +91845,22 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97662,19 +91875,14 @@ T3 = (132, 'K'), T1 = (1315, 'K'), T2 = (5566, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97682,32 +91890,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97722,20 +91930,14 @@ T3 = (550, 'K'), T1 = (825, 'K'), T2 = (6100, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97743,32 +91945,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97783,20 +91985,14 @@ T3 = (650, 'K'), T1 = (800, 'K'), T2 = (1000000000000000.0, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97804,32 +92000,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97850,19 +92046,13 @@ T1 = (800, 'K'), T2 = (3800, 'K'), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97870,32 +92060,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97911,19 +92101,13 @@ T1 = (1100, 'K'), T2 = (3500, 'K'), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97931,34 +92115,34 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97974,17 +92158,13 @@ T1 = (416.4, 'K'), T2 = (3290000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97992,32 +92172,32 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -98033,20 +92213,13 @@ T1 = (556.36, 'K'), T2 = (6710000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION -UNIMOLECULAR DECOMPOSITION OF DME (BATH GAS: N2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98054,36 +92227,36 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -98098,20 +92271,14 @@ T3 = (50, 'K'), T1 = (3000, 'K'), T2 = (9000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHSCHLAEGER ET AL. -PROC COMB INST 30 (2005) 1119-1127 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98119,32 +92286,32 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -98164,18 +92331,14 @@ T3 = (1096.6, 'K'), T1 = (1096.6, 'K'), T2 = (6859.5, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98183,32 +92346,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -98228,18 +92391,14 @@ T3 = (1340.6, 'K'), T1 = (60000, 'K'), T2 = (10139.8, 'K'), - efficiencies = {'C': 2.0, '[C]=O': 1.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98247,38 +92406,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98303,28 +92462,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (3.3e+24, 'cm^3/(mol*s)'), - n = -3.04, - Ea = (15610, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL IJCK 32 589-614 2000 -//////////////////////////PRESSURE DEPENDANT//////////////////////////////////////////////////////////////////// -C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 //91TSA RRKM 0.1 ATM -C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 //91TSA RRKM 1 ATM -C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 //91TSA RRKM 10 ATM -High-P limit is the reported 10atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98332,42 +92476,42 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98392,28 +92536,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.6e+20, 'cm^3/(mol*s)'), - n = -1.56, - Ea = (26330, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 //91TSA RRKM 0.1 ATM -C3H5-A+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 //91TSA RRKM 1 ATM -C3H5-A+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 //91TSA RRKM 10 ATM -High-P limit is the reported 10atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98421,38 +92550,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98471,27 +92600,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (2.18e+21, 'cm^3/(mol*s)'), - n = -2.85, - Ea = (30755, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A+O2 = C3H4-A+HO2 4.99E+15 -1.40 22428.0 //93BOZ/DEA RRKM 1 ATM -C3H5-A+O2 = C3H4-A+HO2 2.18E+21 -2.85 30755.0 //93BOZ/DEA RRKM 10 ATM -High-P limit is the reported 10atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98499,38 +92614,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98549,27 +92664,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (7140000000000000.0, 'cm^3/(mol*s)'), - n = -1.21, - Ea = (21046, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 //93BOZ/DEA RRKM 1 ATM -C3H5-A+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 //93BOZ/DEA RRKM 10 ATM -High-P limit is the reported 10atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98577,38 +92678,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98627,27 +92728,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (24700000000000.0, 'cm^3/(mol*s)'), - n = -0.45, - Ea = (23017, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 //93BOZ/DEA RRKM 1 ATM -C3H5-A+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 //93BOZ/DEA RRKM 10 ATM -High-P limit is the reported 10atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98655,26 +92742,26 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98684,23 +92771,13 @@ Arrhenius(A=(4.8e+55, 's^-1'), n=-13.59, Ea=(75949, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(4.86e+53, 's^-1'), n=-12.81, Ea=(75883, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(4.86e+53, 's^-1'), n=-12.81, Ea=(75883, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A = C3H5-T 7.06E+56 -14.08 75868.0 //99DAV/LAW RRKM 1 ATM -C3H5-A = C3H5-T 4.80E+55 -13.59 75949.0 //99DAV/LAW RRKM 2 ATM -C3H5-A = C3H5-T 4.86E+53 -12.81 75883.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98708,26 +92785,26 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98737,23 +92814,13 @@ Arrhenius(A=(9.7e+48, 's^-1'), n=-11.73, Ea=(73700, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(4.86e+44, 's^-1'), n=-9.84, Ea=(73400, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(4.86e+44, 's^-1'), n=-9.84, Ea=(73400, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A = C3H5-S 5.00E+51 -13.02 73300.0 //99DAV/LAW RRKM 1 ATM -C3H5-A = C3H5-S 9.70E+48 -11.73 73700.0 //99DAV/LAW RRKM 10 ATM -C3H5-A = C3H5-S 4.86E+44 -9.84 73400.0 //99DAV/LAW RRKM 100 ATM -High-P limit is the reported 100 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98761,30 +92828,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98809,28 +92876,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.04e+51, 'cm^3/(mol*s)'), - n = -11.89, - Ea = (36476, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////////////////////////////////////////// -C2H2+CH3 = C3H5-A 2.68E+53 -12.82 35730.0 //99DAV/LAW RRKM 1 ATM -C2H2+CH3 = C3H5-A 3.64E+52 -12.46 36127.0 //99DAV/LAW RRKM 2 ATM -C2H2+CH3 = C3H5-A 1.04E+51 -11.89 36476.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98838,30 +92890,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98886,28 +92938,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.4e+39, 'cm^3/(mol*s)'), - n = -8.06, - Ea = (20200, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C2H2+CH3 = C3H5-S 3.20E+35 -7.76 13300.0 //99DAV/LAW RRKM 1 ATM -C2H2+CH3 = C3H5-S 2.40E+38 -8.21 17100.0 //99DAV/LAW RRKM 10 ATM -C2H2+CH3 = C3H5-S 1.40E+39 -8.06 20200.0 //99DAV/LAW RRKM 100 ATM -High-P limit is the reported 100 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98915,30 +92952,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98958,28 +92995,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (7.31e+25, 'cm^3/(mol*s)'), - n = -5.06, - Ea = (21150, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////// -C2H2+CH3 = C3H5-T 4.99E+22 -4.39 18850.0 //99DAV/LAW RRKM 1 ATM -C2H2+CH3 = C3H5-T 6.00E+23 -4.60 19571.0 //99DAV/LAW RRKM 2 ATM -C2H2+CH3 = C3H5-T 7.31E+25 -5.06 21150.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98987,26 +93009,26 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99016,23 +93038,13 @@ Arrhenius(A=(5.1e+52, 's^-1'), n=-13.37, Ea=(57200, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(5.8e+51, 's^-1'), n=-12.43, Ea=(59200, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(5.8e+51, 's^-1'), n=-12.43, Ea=(59200, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////////////// -C3H5-T = C3H5-S 1.50E+48 -12.71 53900.0 //99DAV/LAW RRKM 1 ATM -C3H5-T = C3H5-S 5.10E+52 -13.37 57200.0 //99DAV/LAW RRKM 10 ATM -C3H5-T = C3H5-S 5.80E+51 -12.43 59200.0 //99DAV/LAW RRKM 100 ATM -High-P limit is the reported 100 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99040,34 +93052,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99092,28 +93104,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (92000000000.0, 'cm^3/(mol*s)'), - n = 0.54, - Ea = (23950, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C2H2+CH3 = C3H4-A+H 5.14E+09 0.86 22153.0 //99DAV/LAW RRKM 1 ATM -C2H2+CH3 = C3H4-A+H 1.33E+10 0.75 22811.0 //99DAV/LAW RRKM 2 ATM -C2H2+CH3 = C3H4-A+H 9.20E+10 0.54 23950.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99121,30 +93118,30 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99169,28 +93166,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (3.2e+31, 'cm^3/(mol*s)'), - n = -5.88, - Ea = (21500, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// -C3H4-A+H = C3H5-S 5.40E+29 -6.09 16300.0 //99DAV/LAW RRKM 1 ATM -C3H4-A+H = C3H5-S 2.60E+31 -6.23 18700.0 //99DAV/LAW RRKM 10 ATM -C3H4-A+H = C3H5-S 3.20E+31 -5.88 21500.0 //99DAV/LAW RRKM 100 ATM -High-P limit is the reported 100 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99198,30 +93180,30 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99246,28 +93228,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (6.98e+44, 'cm^3/(mol*s)'), - n = -9.7, - Ea = (14032, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// -C3H4-A+H = C3H5-T 9.46E+42 -9.43 11190.0 //99DAV/LAW RRKM 1 ATM -C3H4-A+H = C3H5-T 8.47E+43 -9.59 12462.0 //99DAV/LAW RRKM 2 ATM -C3H4-A+H = C3H5-T 6.98E+44 -9.70 14032.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99275,30 +93242,30 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99323,28 +93290,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (7.34e+54, 'cm^3/(mol*s)'), - n = -12.09, - Ea = (26187, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// -C3H4-A+H = C3H5-A 1.52E+59 -13.54 26949.0 //99DAV/LAW RRKM 1 ATM -C3H4-A+H = C3H5-A 3.78E+57 -12.98 26785.0 //99DAV/LAW RRKM 2 ATM -C3H4-A+H = C3H5-A 7.34E+54 -12.09 26187.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99352,24 +93304,24 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CC3H4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {1,S} {2,D} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {1,S} {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99386,31 +93338,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1730000000000.0, 's^-1'), - n = 0.31, - Ea = (60015, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P = CC3H4 1.73E+12 0.31 60015.0 //99DAV/LAW RRKM KINF -C3H4-P = CC3H4 2.84E+45 -10.45 69284.0 //99DAV/LAW RRKM 0.4 ATM -C3H4-P = CC3H4 1.20E+44 -9.92 69250.0 //99DAV/LAW RRKM 1 ATM -C3H4-P = CC3H4 5.47E+42 -9.43 69089.0 //99DAV/LAW RRKM 2 ATM -C3H4-P = CC3H4 3.92E+40 -8.69 68706.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported KINF rate. -1000 ATM rate is also the reported KINF rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99418,24 +93352,24 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99446,24 +93380,13 @@ Arrhenius(A=(7.64e+59, 's^-1'), n=-13.59, Ea=(91817, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(3.12e+58, 's^-1'), n=-13.07, Ea=(92680, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(3.12e+58, 's^-1'), n=-13.07, Ea=(92680, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P = C3H4-A 5.81E+62 -14.63 91211.0 //99DAV/LAW RRKM 0.4 ATM -C3H4-P = C3H4-A 5.15E+60 -13.93 91117.0 //99DAV/LAW RRKM 1 ATM -C3H4-P = C3H4-A 7.64E+59 -13.59 91817.0 //99DAV/LAW RRKM 2 ATM -C3H4-P = C3H4-A 3.12E+58 -13.07 92680.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99471,34 +93394,34 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99518,28 +93441,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.93e+18, 'cm^3/(mol*s)'), - n = -1.01, - Ea = (11523, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P+H = C3H4-A+H 6.27E+17 -0.91 10079.0 //99DAV/LAW RRKM 1 ATM -C3H4-P+H = C3H4-A+H 1.50E+18 -1.00 10756.0 //99DAV/LAW RRKM 2 ATM -C3H4-P+H = C3H4-A+H 1.93E+18 -1.01 11523.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99547,30 +93455,30 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99595,28 +93503,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (9.62e+47, 'cm^3/(mol*s)'), - n = -10.55, - Ea = (15910, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P+H = C3H5-T 1.66E+47 -10.58 13690.0 //99DAV/LAW RRKM 1 ATM -C3H4-P+H = C3H5-T 5.04E+47 -10.61 14707.0 //99DAV/LAW RRKM 2 ATM -C3H4-P+H = C3H5-T 9.62E+47 -10.55 15910.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99624,30 +93517,30 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99667,28 +93560,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (9.7e+37, 'cm^3/(mol*s)'), - n = -7.63, - Ea = (13800, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P+H = C3H5-S 5.50E+28 -5.74 4300.0 //99DAV/LAW RRKM 1 ATM -C3H4-P+H = C3H5-S 1.00E+34 -6.88 8900.0 //99DAV/LAW RRKM 10 ATM -C3H4-P+H = C3H5-S 9.70E+37 -7.63 13800.0 //99DAV/LAW RRKM 100 ATM -High-P limit is the reported 100 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99696,30 +93574,30 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99744,28 +93622,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (9.02e+59, 'cm^3/(mol*s)'), - n = -13.89, - Ea = (33953, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P+H = C3H5-A 4.91E+60 -14.37 31644.0 //99DAV/LAW RRKM 1 ATM -C3H4-P+H = C3H5-A 3.04E+60 -14.19 32642.0 //99DAV/LAW RRKM 2 ATM -C3H4-P+H = C3H5-A 9.02E+59 -13.89 33953.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99773,34 +93636,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99825,28 +93688,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (251000000000.0, 'cm^3/(mol*s)'), - n = 0.56, - Ea = (15453, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C2H2+CH3 = C3H4-P+H 2.56E+09 1.10 13644.0 //99DAV/LAW RRKM 1 ATM -C2H2+CH3 = C3H4-P+H 2.07E+10 0.85 14415.0 //99DAV/LAW RRKM 2 ATM -C2H2+CH3 = C3H4-P+H 2.51E+11 0.56 15453.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99854,24 +93702,24 @@ reactant1 = """ CC3H4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {1,S} {2,D} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {1,S} {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99888,31 +93736,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1980000000000.0, 's^-1'), - n = 0.56, - Ea = (42240, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -CC3H4 = C3H4-A 1.98E+12 0.56 42240.0 //99DAV/LAW RRKM KINF -CC3H4 = C3H4-A 7.59E+40 -9.07 48831.0 //99DAV/LAW RRKM 0.4 ATM -CC3H4 = C3H4-A 4.89E+41 -9.17 49594.0 //99DAV/LAW RRKM 1 ATM -CC3H4 = C3H4-A 8.81E+41 -9.15 50073.0 //99DAV/LAW RRKM 2 ATM -CC3H4 = C3H4-A 4.33E+41 -8.93 50475.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported KINF rate. -1000 ATM rate is also the reported KINF rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99920,34 +93750,34 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -99967,18 +93797,14 @@ T3 = (1340.6, 'K'), T1 = (60000, 'K'), T2 = (9769.8, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99986,42 +93812,42 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -100037,19 +93863,13 @@ T1 = (1e-10, 'K'), T2 = (10000000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHLSCHLAEGER ET AL. -J. PHYS. CHEM. A 2004, 108:4247-4253 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100057,42 +93877,42 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -100108,19 +93928,13 @@ T1 = (1e-10, 'K'), T2 = (10000000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHLSCHLAEGER ET AL. -J. PHYS. CHEM. A 2004, 108:4247-4253 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100128,40 +93942,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -100180,27 +93994,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (5.45e+30, 'cm^3/(mol*s)'), - n = -4.51, - Ea = (21877, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C4H6+H = C2H4+C2H3 1.46E+30 -4.34 21647.0 //97WAN/FRE 1 ATM -C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877.0 //97WAN/FRE 10 ATM -High-P limit is the reported 10 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100208,36 +94008,36 @@ reactant1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -100246,22 +94046,13 @@ Arrhenius(A=(2.48e+53, 's^-1'), n=-12.3, Ea=(52000, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(1.85e+48, 's^-1'), n=-10.5, Ea=(51770, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(1.85e+48, 's^-1'), n=-10.5, Ea=(51770, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C4H71-4 = C4H6+H 2.48E+53 -12.30 52000.0 // 1ATM -C4H71-4 = C4H6+H 1.85E+48 -10.50 51770.0 //97WAN/FRE 10 ATM -High-P limit is the reported 10 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100269,30 +94060,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, degeneracy = 1, kinetics = Troe( @@ -100312,18 +94103,14 @@ T3 = (56, 'K'), T1 = (580, 'K'), T2 = (4164, 'K'), - efficiencies = {'C': 2.0, '[C]=O': 1.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'C=C': 3.0, 'C#C': 3.0}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100331,42 +94118,42 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -100377,19 +94164,13 @@ T1 = (1e-10, 'K'), T2 = (10000000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHLSCHLAEGER ET AL. -J. PHYS. CHEM. A 2004, 108:4247-4253 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100397,30 +94178,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Troe( @@ -100435,18 +94216,14 @@ T3 = (555.11, 'K'), T1 = (8336780000.0, 'K'), T2 = (8213940000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100454,30 +94231,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -100492,18 +94269,14 @@ T3 = (357.541, 'K'), T1 = (9918710000.0, 'K'), T2 = (3289900000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100511,30 +94284,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -100549,18 +94322,14 @@ T3 = (6490130000.0, 'K'), T1 = (618.799, 'K'), T2 = (6710100000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100568,30 +94337,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -100606,18 +94375,14 @@ T3 = (4734.1, 'K'), T1 = (9330200000.0, 'K'), T2 = (1786000000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100625,30 +94390,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -100663,18 +94428,14 @@ T3 = (7499100000.0, 'K'), T1 = (647.04, 'K'), T2 = (669800000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100682,38 +94443,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Troe( @@ -100733,19 +94494,13 @@ T3 = (1606, 'K'), T1 = (60000, 'K'), T2 = (6118.4, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_ARHEbathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV 3E13 0.0 0.0 -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py index 9622149a5d..5df5bd5c7b 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py +++ b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas.py @@ -6,31 +6,29 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38,27 +36,13 @@ n = -0.406, Ea = (16599, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Complete Dooley et al. mechanism for methylformate chemistry -MRH - - -H2/O2 MECHANISM OF LI ET AL. IJCK 36:565 (2004) - -********************************************************************************* - -H2-O2 CHAIN REACTIONS -HESSLER, J. PHYS. CHEM. A, 102:4517 (1998) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66,37 +50,38 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(50800, 'cm^3/(mol*s)'), n=2.67, Ea=(6290, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (50800, 'cm^3/(mol*s)'), + n = 2.67, + Ea = (6290, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -104,26 +89,26 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -131,17 +116,13 @@ n = 1.51, Ea = (3430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MICHAEL AND SUTHERLAND, J. PHYS. CHEM. 92:3853 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -149,26 +130,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -176,17 +157,13 @@ n = 2.02, Ea = (13400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -194,26 +171,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -221,19 +198,13 @@ n = 0, Ea = (823, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -H2-O2 DISSOCIATION REACTIONS -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) [MODIFIED] """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -241,26 +212,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -268,17 +239,13 @@ n = 0, Ea = (295, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) [MODIFIED] + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -286,26 +253,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -313,17 +280,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -331,28 +294,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -360,17 +323,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -KEYSER, J. PHYS. CHEM. 92:1193 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -378,30 +337,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -420,19 +379,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FORMATION AND CONSUMPTION OF H2O2 -HIPPLER ET AL., J. CHEM. PHYS. 93:1755 (1990) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -440,28 +393,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -469,17 +422,13 @@ n = 0, Ea = (3970, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -487,28 +436,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -516,17 +465,13 @@ n = 0, Ea = (7950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -534,41 +479,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9550000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9550000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -576,30 +522,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -618,17 +564,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HIPPLER AND TROE, J. CHEM. PHYS. LETT. 192:333 (1992) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -636,26 +578,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -663,18 +605,13 @@ n = 0, Ea = (47700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -**************************** CO/HCO REACTIONS ********************************* -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -682,28 +619,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -711,17 +648,13 @@ n = 0, Ea = (23000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -THIS RATE CONSTANT IS MODIFIED PER AN UPDATED VALUE FOR HO2+HO2=H2O2+OH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -729,26 +662,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -756,17 +689,13 @@ n = 1.89, Ea = (-1158.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LEAST SQUARES FIT TO AVAILABLE EXPERIMENTAL RESULTS + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -774,28 +703,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -803,17 +732,13 @@ n = 0, Ea = (410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TIMONEN ET AL., JPC, 92:651 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -821,26 +746,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -848,17 +773,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TIMONEN ET AL., JPC, 91:692 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -866,26 +787,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -893,17 +814,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -911,28 +828,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -940,17 +857,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -958,26 +871,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -985,17 +898,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -ALL REACTIONS FROM TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1003,34 +912,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1038,17 +947,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1056,32 +961,32 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1089,18 +994,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HCO+CH3 = CO+CH4 1.200E+14 0.00 0.000E+00 -^^ APPROACHES COLLISION LIMIT CHANGED TO THE VALUE OF S.A. MULENKO, //REV ROUM PHYS 1987 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1108,34 +1008,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1143,17 +1043,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1161,30 +1057,30 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1192,17 +1088,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GLARBORG ET AL'S PAPER (C&F, 132:629, 2003) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1210,24 +1102,24 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1235,21 +1127,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451-461 (2008) -DIRECTION CHANGE -O2CHO = HCO+O2 1.396E+29 -4.55 4.630E+04 -REV/ 1.200E+11 0.00 -1.100E+03 / """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1257,36 +1141,36 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1294,17 +1178,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1312,26 +1192,26 @@ reactant1 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1339,17 +1219,13 @@ n = 0, Ea = (40150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 3.744E+03 1.95 7.145E+03 / + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1357,28 +1233,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1386,22 +1262,13 @@ n = 1.9, Ea = (2748.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 2.871E+06 2.09 -7.012E+03 / - - -***************************** CH2O REACTIONS ********************************** -IRDAM ET AL., IJCK 1993, 25, 285 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1409,28 +1276,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1438,17 +1305,13 @@ n = 0, Ea = (3080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1456,30 +1319,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1487,17 +1350,13 @@ n = 1.18, Ea = (-447, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1505,30 +1364,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1536,17 +1395,13 @@ n = 3, Ea = (52000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HIDAKA ET AL. COMBUST FLAME 92:365 (1993) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1554,45 +1409,46 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41100, 'cm^3/(mol*s)'), n=2.5, Ea=(10210, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41100, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10210, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -EITENEER ET AL, JPC A.,1998, 102, 5196 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1600,34 +1456,34 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1635,17 +1491,13 @@ n = 5.42, Ea = (998, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FISCHER ET AL. IJCK, 32:713 (2000) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1653,28 +1505,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OCH2O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 O 1 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1682,21 +1534,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451-461 (2008) -DIRECTION CHANGE -OCH2O2H = CH2O+HO2 1.278E+18 -1.80 1.046E+04 -REV/ 1.500E+11 0.00 1.190E+04 / """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1704,37 +1548,38 @@ reactant1 = """ OCH2O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 O 1 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ HOCH2O2 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {7,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(300000000000.0, 's^-1'), n=0, Ea=(8600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (300000000000.0, 's^-1'), + n = 0, + Ea = (8600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1742,38 +1587,38 @@ reactant1 = """ HOCH2O2 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {7,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HOCH2O2H -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 O 0 2 {2,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1781,17 +1626,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 4.241E+08 0.95 2.620E+04 / + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1799,30 +1640,30 @@ reactant1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCH2O2H -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 O 0 2 {2,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1830,21 +1671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 1.046E+14 -0.84 3.487E+04 / -DIRECTION CHANGE -HOCH2O2H = HOCH2O+OH 1.023E+21 -1.92 4.249E+04 -REV/ 1.000E+13 0.00 0.000E+00 / """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1852,28 +1685,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1881,19 +1714,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -****************************** CH4 REACTIONS ********************************** -SLAGLE ET AL., JPC, 91:4375 (1987) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1901,30 +1728,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -1932,17 +1759,13 @@ n = -1.57, Ea = (29230, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1950,48 +1773,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.351, 'cm^3/(mol*s)'), n=3.524, Ea=(7380, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.351, 'cm^3/(mol*s)'), + n = 3.524, + Ea = (7380, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -WKM NOT SURE WHAT NUMBER I WILL USE YET -SCIRE ET AL. IJCK, 33:75 (2001) -CH3+O2 = CH2O+OH 3.740E+11 0.00 1.4640E+04 -CH3+O2 = CH2O+OH 4.110E+11 0.00 1.384E+04 // HENRY -WKM -FROM KLIPPENSTEIN. MAY NOT BE THE FINAL NUMBER BUT SHOULD BE PRETTY CLOSE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1999,32 +1818,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2032,24 +1851,13 @@ n = 0.76, Ea = (-2325, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -JIM SCIRE (PH.D. THESIS, 2002) ONLY FOR 1000 K -CH3+HO2 = CH3O+OH 1.480E+13 0.00 0.000E+00 - -ZHU AND LIN (2001, J.PHYS.CHEM. A 105) -CH3+HO2 = CH3O+OH 6.14244E+10 0.76 -2.325E+03 //1000-3000K -CH3+HO2 = CH3O+OH 1.78853E+14 -0.24 -3.6167E+02 //300-1000K -LI ET AL. (IJCK, SUBMITTED) BY MODIFING ZHU & LIN'S TO MATCH JIM'S VALUE AT 1000K """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2057,30 +1865,30 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2088,17 +1896,13 @@ n = 1.97, Ea = (11210, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -SCHATZ ET AL., JPC, 88:221 (1984) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2106,30 +1910,30 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2137,17 +1941,13 @@ n = 0.5, Ea = (10290, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -KLEMM ET AL. 18TH SYMP. (INT) COMBUST. P785 (1981) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2155,32 +1955,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2188,17 +1988,13 @@ n = 1.96, Ea = (2639, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FELDER AND MADRONICH, CST, 50:135 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2206,32 +2002,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2239,17 +2035,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -SCIRE ET AL. IJCK, 33:75 (2001) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2257,34 +2049,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2292,17 +2084,13 @@ n = 0, Ea = (18580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2310,52 +2098,52 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(14.4, 'cm^3/(mol*s)'), n=3.1, Ea=(6935, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (14.4, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (6935, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2363,36 +2151,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2400,20 +2188,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE -DIVIDED BY 2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2421,30 +2202,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2452,18 +2233,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HOYERMANN ET AL, 18TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2471,38 +2247,38 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2510,18 +2286,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG, W., HAMPSON, R.F., J. PHYS. CHEM. REF. DATA, 15, 1087 (1986). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2529,40 +2300,40 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2570,18 +2341,13 @@ n = 0, Ea = (18480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG, W., HAMPSON, R.F., J. PHYS. CHEM. REF. DATA, 15, 1087 (1986). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2589,42 +2355,42 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2632,19 +2398,13 @@ n = 0, Ea = (13710, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY, PART 2, -METHANOL, J. PHYS. CHEM. REF. DATA, VOL. 16 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2652,38 +2412,38 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2691,19 +2451,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KEIFFER, M.; MISCAMPBELL, A.J.; PILLING, M.J. -J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2711,36 +2465,36 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2748,21 +2502,13 @@ n = 0, Ea = (-1570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM LIGHTFOOT,P.D.; COX,R.A.; CROWLEY,J.N.; DESTRIAU,M.; -HAYMAN,G.D.; JENKIN,M.E.; MOORTGAT,G.K.; ZABEL,F. -ORGANIC PEROXY RADICALS: KINETICS, SPECTROSCOPY AND TROPOSPHERIC CHEMISTRY -ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2770,46 +2516,46 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2817,18 +2563,13 @@ n = -1.61, Ea = (-1051, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2836,46 +2577,46 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2883,18 +2624,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2902,32 +2638,32 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2935,19 +2671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM ANALOGY TO HCO+C2H3 -(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2955,32 +2685,32 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2988,19 +2718,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM ANALOGY TO HCO+C2H3 -(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3008,34 +2732,34 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3043,19 +2767,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM ANALOGY TO HCO+C2H3 -(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3063,28 +2781,28 @@ reactant1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3092,17 +2810,13 @@ n = 0, Ea = (42300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3110,30 +2824,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3141,19 +2855,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -******************************* CH2OH REACTIONS ******************************* -TSANG, JPC REF. DATA, 16:471 (1987) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3161,30 +2869,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3192,17 +2900,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3210,30 +2914,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3241,17 +2945,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3259,32 +2959,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3292,17 +2992,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3310,32 +3006,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3354,20 +3050,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GROTHEER ET AL., JPC, 92:4028 (1988) -USED IN NORTON AND DRYER, IJCK, 22:219 (1990) -HOWEVER, THEY ONLY USED THE HIGH TEMPERATURE PORTION OF THE FIT. THE HIGH -TEMPERATURE PORTION ALONE IS 75% OF THE TOTAL AT 700K, 92.8% AT 1000 K + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3375,34 +3064,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3410,17 +3099,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3428,34 +3113,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3463,17 +3148,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LI ET AL. (IJCK,SUBMITTED) STUDY BY KEEPING THE BRANCHING RATIO IF USING FRIEDRICHS ET AL. (2004) BELOW + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3481,34 +3162,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3516,17 +3197,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FRIEDRICHS ET AL. (IJCK, 2004, 36, 157) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3534,38 +3211,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3573,19 +3250,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -*** ETHYLENE GLYCOL FORMATION -TSANG, JPC REF. DATA, 16:471 (1987) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3593,38 +3264,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3632,17 +3303,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3650,34 +3317,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3685,18 +3352,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3704,30 +3366,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3735,19 +3397,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -****************************** CH3O REACTIONS ********************************* -WANTUCK ET AL., JPC, 91:4653 (1987) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3755,30 +3411,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3786,17 +3442,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3804,32 +3456,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3837,17 +3489,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3855,32 +3503,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3899,17 +3547,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WANTUCK ET AL., JPC, 91:4653 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3917,34 +3561,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3952,17 +3596,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3970,32 +3610,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4003,17 +3643,13 @@ n = 0, Ea = (11800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4021,34 +3657,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4056,17 +3692,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4074,38 +3706,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4113,17 +3745,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4131,32 +3759,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4164,19 +3792,13 @@ n = 0, Ea = (6095, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -****************************** CH3OH REACTIONS ******************************** -WARNATZ, IN GARDINER, JR. COMBUSTION CHEMISTRY (1984) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4184,32 +3806,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4217,17 +3839,13 @@ n = 0, Ea = (6095, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4235,45 +3853,46 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(388000, 'cm^3/(mol*s)'), n=2.5, Ea=(3080, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (388000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (3080, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4281,34 +3900,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4316,17 +3935,13 @@ n = 2.1, Ea = (496.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -BOTT AND COHEN, IJCK, 23:1075 (1991) {356} + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4334,34 +3949,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4369,17 +3984,13 @@ n = 1.8, Ea = (-596, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4387,34 +3998,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4422,17 +4033,13 @@ n = 0, Ea = (44900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4440,49 +4047,50 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9635, 'cm^3/(mol*s)'), n=2.9, Ea=(13110, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9635, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (13110, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4490,36 +4098,36 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4527,17 +4135,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CATHONNET ET AL., J. CHIM. PHYS., 79:475 (1982) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4545,77 +4149,52 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(31.9, 'cm^3/(mol*s)'), n=3.17, Ea=(7172, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (31.9, 'cm^3/(mol*s)'), + n = 3.17, + Ea = (7172, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -CH3OH+HO2 = CH2OH+H2O2 7.000E+13 0.00 1.940E+04 // 10 ATM - -CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 // 5 ATM -FIG 4.2 (949K) -CH3OH+HO2 = CH2OH+H2O2 3.000E+09 0.00 0.000E+00 -FIG 4.1 (1043K) -CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 -FIG 4.3 (907K) -CH3OH+HO2 = CH2OH+H2O2 9.000E+08 0.00 0.000E+00 -FIG 4.4 (911K) -CH3OH+HO2 = CH2OH+H2O2 1.000E+09 0.00 0.000E+00 -FIG 4.5 (860K) & FIG 4.6 (858K) & FIG 4.7(857K) -CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 -FIG 4.8 (809K) & FIG4.9 (810K) -CH3OH+HO2 = CH2OH+H2O2 4.500E+08 0.00 0.000E+00 -FIG 4.10 (811K) -CH3OH+HO2 = CH2OH+H2O2 3.500E+08 0.00 0.000E+00 -FIG 4.11 (783K) & FIG 4.12 -CH3OH+HO2 = CH2OH+H2O2 2.500E+08 0.00 0.000E+00 -FIG 4.13 -CH3OH+HO2 = CH2OH+H2O2 3.000E+08 0.00 0.000E+00 -%COMBINED (PRESENT FIT) -CH3OH+HO2 = CH2OH+H2O2 1.550E+13 0.00 1.695E+04 -PW -CH3OH+HO2 = CH2OH+H2O2 7.760E+12 0.00 1.582E+04 -TSANG, JPC REF. DATA, 16:471 (1987) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4623,40 +4202,40 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4664,17 +4243,13 @@ n = 0, Ea = (4060, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4682,34 +4257,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4717,17 +4292,13 @@ n = 0.1, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GRI-1.2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4735,47 +4306,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2460000.0, 'cm^3/(mol*s)'), n=2, Ea=(8270, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2460000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (8270, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4783,34 +4355,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4818,17 +4390,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4836,30 +4404,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4867,17 +4435,13 @@ n = 1.6, Ea = (5420, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4885,30 +4449,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4916,17 +4480,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4934,32 +4494,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4967,17 +4527,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4985,32 +4541,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5018,17 +4574,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5036,30 +4588,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5067,17 +4619,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5085,26 +4633,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5112,17 +4660,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -*************************** CH/CH2/CH2(S) REACTIONS ******************************* + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5130,28 +4674,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5159,17 +4703,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5177,41 +4717,42 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(7230, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (500000, 'cm^3/(mol*s)'), + n = 2, + Ea = (7230, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5219,28 +4760,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5248,17 +4789,13 @@ n = 0, Ea = (1500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5266,30 +4803,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5297,17 +4834,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5315,30 +4848,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5346,17 +4879,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5364,30 +4893,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5395,17 +4924,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REACTIONS OF CH2(S) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5413,28 +4938,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5442,17 +4967,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5460,30 +4981,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5491,17 +5012,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5509,26 +5026,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5536,17 +5053,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2(S)+H = CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5554,26 +5067,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5581,17 +5094,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5599,28 +5108,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5628,17 +5137,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5646,28 +5151,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5675,17 +5180,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5693,32 +5194,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5726,17 +5227,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5744,28 +5241,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5773,17 +5270,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5791,30 +5284,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5822,17 +5315,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5840,26 +5329,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5867,23 +5356,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -HEALY ET AL C&F, 155: 451 461 (2008) -////////////////////////////////// CH REACTIONS////////////////////////////////////////////////////////// - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5891,26 +5370,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -5924,22 +5403,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5947,28 +5417,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5976,18 +5446,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5995,26 +5460,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -6022,18 +5487,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6041,24 +5501,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ -C(T) -1 C 4T +C +1 C 4V 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6066,18 +5526,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6085,24 +5540,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6110,18 +5565,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6129,26 +5579,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6156,18 +5606,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6175,28 +5620,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6204,18 +5649,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6223,28 +5663,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6252,18 +5692,13 @@ n = 0, Ea = (685, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6271,26 +5706,26 @@ reactant1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6298,22 +5733,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -//////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// -WKM -////////////////////////////// HCOOH REACTIONS //////////////////////////////////////////////////////// - -FORMIC ACID REACTIONS, FROM LI DME """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6321,26 +5747,26 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6348,17 +5774,13 @@ n = -1.11, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6366,24 +5788,24 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6394,17 +5816,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6412,40 +5830,36 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.5e+16, 'cm^3/(mol*s)'), n=0, Ea=(57000, 'cal/mol'), T0=(1, 'K')), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6453,37 +5867,38 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.593e+18, 's^-1'), n=-0.46, Ea=(108300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.593e+18, 's^-1'), + n = -0.46, + Ea = (108300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6491,36 +5906,36 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6528,17 +5943,13 @@ n = 2.06, Ea = (916, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6546,36 +5957,36 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6583,17 +5994,13 @@ n = 1.51, Ea = (-962, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6601,34 +6008,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6636,17 +6043,13 @@ n = 2.1, Ea = (4868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6654,34 +6057,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6689,17 +6092,13 @@ n = -0.35, Ea = (2988, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6707,53 +6106,54 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 5.8, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6761,38 +6161,38 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6800,17 +6200,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6818,34 +6214,34 @@ reactant1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6853,17 +6249,13 @@ n = -1.9, Ea = (2975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6871,36 +6263,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6908,20 +6300,13 @@ n = 1.9, Ea = (7530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6929,36 +6314,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6966,20 +6351,13 @@ n = 2.4, Ea = (5830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM "REACTION RATES OF ATOMIC OXYGEN WITH STRAIGHT CHAIN ALKANES -AND FLUOROMETHANES AT HIGH TEMPERAURES" -CHEM. PHYS. LETT. 204, 241-247 (1993) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6987,38 +6365,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7026,18 +6404,13 @@ n = 1.9, Ea = (950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7045,38 +6418,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7084,21 +6457,13 @@ n = 0, Ea = (51870, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH,D.L.; COBOS,C.J.; COX,R.A.; ESSER,C.; FRANK,P.; JUST,TH.; KERR,J.A. -PILLING,M.J.; TROE,J.; WALKER,R.W.; WARNATZ,J. -EVALUATED KINETIC DATA FOR COMBUSTION MODELLING -J. PHYS. CHEM. REF. DATA 21, 411-429 (1992) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7106,56 +6471,56 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.51e-07, 'cm^3/(mol*s)'), n=6, Ea=(6047, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.51e-07, 'cm^3/(mol*s)'), + n = 6, + Ea = (6047, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7163,55 +6528,54 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(34.6, 'cm^3/(mol*s)'), n=3.61, Ea=(16920, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (34.6, 'cm^3/(mol*s)'), + n = 3.61, + Ea = (16920, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM J. AGUILERA-IPARRAGUIRRE, H.J. CURRAN, W. KLOPPER, J.M. SIMMIE -JOURNAL OF PHYSICAL CHEMISTRY A 2008, VOL 112(30) 7047 7054. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7219,60 +6583,60 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19.4, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19.4, 'cm^3/(mol*s)'), + n = 3.64, + Ea = (17100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7280,44 +6644,44 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7325,18 +6689,13 @@ n = 0, Ea = (7090, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7344,38 +6703,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7383,19 +6742,13 @@ n = 0, Ea = (-260, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7403,40 +6756,40 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7444,19 +6797,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM MILLER, J.A. AND BOWMAN, C.T., MECHANISM AND MODELING -OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/CI, FALL 1988. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7464,34 +6811,34 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7499,17 +6846,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7517,40 +6860,40 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7558,17 +6901,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7576,42 +6915,42 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7619,21 +6958,13 @@ n = 0, Ea = (71530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG, W.; HAMPSON, R.F. -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. -PART I. METHANE AND RELATED COMPOUNDS -J. PHYS. CHEM. REF. DATA 15, 1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7641,55 +6972,54 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(11800, 'cm^3/(mol*s)'), n=2.45, Ea=(-2921, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (11800, 'cm^3/(mol*s)'), + n = 2.45, + Ea = (-2921, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM ZHU, R.S.; XU, Z.F.; LIN, M.C -J. CHEM. PHYS. 120:6566:6573 (2004) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7697,34 +7027,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7732,18 +7062,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7751,34 +7076,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7786,18 +7111,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7805,38 +7125,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7844,18 +7164,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3+HO2 PRODUCTS + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7863,44 +7178,44 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7908,18 +7223,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3+HO2 PRODUCTS + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7927,38 +7237,38 @@ reactant1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7966,18 +7276,13 @@ n = 0, Ea = (1097, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HARTMANN ET AL. 1990 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7985,30 +7290,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8016,18 +7321,13 @@ n = 0, Ea = (6336, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8035,30 +7335,30 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8066,18 +7366,13 @@ n = 0, Ea = (6400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8085,32 +7380,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8118,20 +7413,13 @@ n = -13.82, Ea = (14620, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8139,44 +7427,44 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8184,18 +7472,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8203,46 +7486,46 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8250,19 +7533,13 @@ n = 0, Ea = (18480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH4+CH3O2 -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8270,48 +7547,48 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8319,18 +7596,13 @@ n = 0, Ea = (13710, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8338,42 +7610,42 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8381,18 +7653,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8400,66 +7667,66 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.6, 'cm^3/(mol*s)'), + n = 3.76, + Ea = (17200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8467,34 +7734,34 @@ reactant1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8502,18 +7769,13 @@ n = 0, Ea = (42300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8521,32 +7783,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8554,20 +7816,13 @@ n = -11.5, Ea = (14600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8575,36 +7830,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -8618,26 +7873,13 @@ ), Arrhenius(A=(0.4, 'cm^3/(mol*s)'), n=3.88, Ea=(13620, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8645,36 +7887,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8682,20 +7924,13 @@ n = -0.31, Ea = (6150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8703,52 +7938,50 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(826.5, 'cm^3/(mol*s)'), n=2.41, Ea=(5285, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (826.5, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5285, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8756,44 +7989,42 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.203e+36, 's^-1'), n=-8.13, Ea=(27020, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.203e+36, 's^-1'), + n = -8.13, + Ea = (27020, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8801,48 +8032,46 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.52e+41, 's^-1'), n=-10.2, Ea=(43710, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.52e+41, 's^-1'), + n = -10.2, + Ea = (43710, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8850,48 +8079,46 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.815e+38, 's^-1'), n=-8.45, Ea=(37890, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.815e+38, 's^-1'), + n = -8.45, + Ea = (37890, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8899,48 +8126,46 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4e+43, 's^-1'), n=-10.46, Ea=(45580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4e+43, 's^-1'), + n = -10.46, + Ea = (45580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8948,48 +8173,46 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.848e+30, 's^-1'), n=-6.08, Ea=(20660, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.848e+30, 's^-1'), + n = -6.08, + Ea = (20660, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8997,48 +8220,46 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.98e+34, 's^-1'), n=-7.25, Ea=(23250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.98e+34, 's^-1'), + n = -7.25, + Ea = (23250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9046,48 +8267,46 @@ reactant1 = """ C2H4O2H -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.188e+34, 's^-1'), n=-9.02, Ea=(29210, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.188e+34, 's^-1'), + n = -9.02, + Ea = (29210, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. -J. PHYS. CHEM. A. 2003 107:4415-4427. -AT 10 ATM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9095,42 +8314,42 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(36300000000000.0, 's^-1'), n=0, Ea=(57200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (36300000000000.0, 's^-1'), + n = 0, + Ea = (57200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM LIFSHITZ ET AL. 1983 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9138,38 +8357,38 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(7407000000000.0, 's^-1'), n=0, Ea=(53800, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7407000000000.0, 's^-1'), + n = 0, + Ea = (53800, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9177,36 +8396,36 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9214,18 +8433,13 @@ n = 0, Ea = (3610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BALDWIN ET AL. 1984. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9233,34 +8447,34 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9268,18 +8482,13 @@ n = 0, Ea = (9680, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BALDWIN ET AL. 1984. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9287,38 +8496,38 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9326,18 +8535,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN, ANALOGY TO ETHENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9345,44 +8549,44 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9390,18 +8594,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN, ANALOGY TO ETHENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9409,50 +8608,50 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9460,18 +8659,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN, ANALOGY TO ETHENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9479,40 +8673,40 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9520,19 +8714,13 @@ n = 0, Ea = (11830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BALDWIN, KEEN AND WALKER, -J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9540,42 +8728,42 @@ reactant1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9583,17 +8771,13 @@ n = 0, Ea = (6750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9601,22 +8785,22 @@ reactant1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9624,19 +8808,13 @@ n = 0, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BALDWIN, KEEN AND WALKER, -J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9644,22 +8822,22 @@ reactant1 = """ C2H3O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9667,19 +8845,13 @@ n = 0, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BALDWIN, KEEN AND WALKER, -J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9687,28 +8859,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9716,18 +8888,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9735,34 +8902,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9770,18 +8937,13 @@ n = 0, Ea = (3110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM WHYSTOCK ET AL. 1976. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9789,34 +8951,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9824,18 +8986,13 @@ n = 0, Ea = (1868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9843,36 +9000,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9880,18 +9037,13 @@ n = 1.8, Ea = (1300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TAYLOR ET AL. 1996. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9899,36 +9051,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9936,18 +9088,13 @@ n = 0, Ea = (39150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9955,54 +9102,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1760, 'cm^3/(mol*s)'), n=2.79, Ea=(4950, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1760, 'cm^3/(mol*s)'), + n = 2.79, + Ea = (4950, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10010,38 +9157,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10049,18 +9196,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10068,44 +9210,44 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10113,18 +9255,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10132,48 +9269,48 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10181,19 +9318,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. -ANALOGY TO CH3CHO+CH3O2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10201,36 +9332,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10238,22 +9369,13 @@ n = -1.08, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -REACTION AND RATE TAKEN FROM NUIG BUT NAMING SCHEME CHANGED -HOCHO CHANGED TO HCOOH -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TAYLOR ET AL. 1996. """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10261,50 +9383,50 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(172000, 'cm^3/(mol*s)'), n=2.4, Ea=(815, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (172000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (815, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TAYLOR ET AL. 1996. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10312,32 +9434,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10345,19 +9467,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10365,32 +9481,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10398,19 +9514,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10418,38 +9528,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10457,19 +9567,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10477,30 +9581,30 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10508,17 +9612,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10526,40 +9626,40 @@ reactant1 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10567,17 +9667,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10585,42 +9681,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10628,17 +9724,13 @@ n = 0, Ea = (9936, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10646,44 +9738,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10691,17 +9783,13 @@ n = 0, Ea = (18480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10709,42 +9797,42 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10752,19 +9840,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY WITH CH3O2 + CH2O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10772,50 +9854,50 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10823,19 +9905,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10843,32 +9919,32 @@ reactant1 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, product1 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10876,20 +9952,13 @@ n = 0, Ea = (40150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 1.450E+12 0.04 9.460E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SAHETCHIAN ET AL. 1992 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10897,26 +9966,26 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10924,19 +9993,13 @@ n = 0, Ea = (12300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 3.618E+07 1.76 1.338E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10944,38 +10007,38 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10983,18 +10046,13 @@ n = 0, Ea = (4200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11002,30 +10060,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11033,18 +10091,13 @@ n = 0, Ea = (3400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM WARNATZ, J., UNPUBLISHED + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11052,30 +10105,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11083,17 +10136,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11101,30 +10150,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11132,17 +10181,13 @@ n = 0, Ea = (1350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11150,30 +10195,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11181,17 +10226,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11199,32 +10240,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11232,17 +10273,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11250,32 +10287,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11283,17 +10320,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11301,34 +10334,34 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11336,17 +10369,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11354,34 +10383,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11389,17 +10418,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11407,28 +10432,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11436,17 +10461,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11454,32 +10475,32 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11487,17 +10508,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11505,34 +10522,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11540,18 +10557,13 @@ n = 0, Ea = (850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HIDAKA ?? + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11559,30 +10571,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11590,18 +10602,13 @@ n = 0, Ea = (-515, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SMITH ET AL., GRI MECH 2.11 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11609,30 +10616,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11640,18 +10647,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SMITH ET AL., GRI MECH 2.11 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11659,32 +10661,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11692,19 +10694,13 @@ n = 1.93, Ea = (12950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KNYAZEV,V.D.; BENCSURA,A.; STOLIAROV,S.I.; SLAGLE,I.R. -J. PHYS. CHEM. 100, 11346-1135 (1996) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11712,32 +10708,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11745,18 +10741,13 @@ n = 1.88, Ea = (183, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. 2005 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11764,32 +10755,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -11797,18 +10788,13 @@ n = 1.88, Ea = (183, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. 2005 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11816,47 +10802,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1800000.0, 'cm^3/(mol*s)'), n=2, Ea=(2500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -FROM LI DME PAPER + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11864,52 +10851,52 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6.62, 'cm^3/(mol*s)'), n=3.7, Ea=(9500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6.62, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (9500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11917,34 +10904,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11952,17 +10939,13 @@ n = 0, Ea = (58200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11970,40 +10953,40 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12011,18 +10994,13 @@ n = 0, Ea = (6750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12030,42 +11008,42 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12073,19 +11051,13 @@ n = 0, Ea = (17190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12093,48 +11065,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12142,19 +11114,13 @@ n = 0, Ea = (17190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12162,46 +11128,46 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12209,17 +11175,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12227,42 +11189,42 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12270,17 +11232,13 @@ n = 0, Ea = (17110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12288,48 +11246,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12337,17 +11295,13 @@ n = 0, Ea = (17110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12355,36 +11309,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12392,17 +11346,13 @@ n = 0, Ea = (17190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12410,32 +11360,32 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12443,18 +11393,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12462,32 +11407,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12495,18 +11440,13 @@ n = -1.39, Ea = (1015, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12514,32 +11454,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12547,18 +11487,13 @@ n = 1.61, Ea = (-384, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12566,32 +11501,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12599,18 +11534,13 @@ n = 0.29, Ea = (11, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -WANG ET AL. EASTERN ESTATES MEETING COMBUSTION INSTITUTE, PAPER 129 (1999) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12618,36 +11548,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12655,17 +11585,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12673,30 +11599,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12704,18 +11630,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12723,32 +11644,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12756,18 +11677,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12775,30 +11691,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12806,17 +11722,13 @@ n = 1.5, Ea = (30100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12824,28 +11736,28 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12853,18 +11765,13 @@ n = -1.4, Ea = (28950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12872,42 +11779,42 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(6940000.0, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6940000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12915,28 +11822,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12944,18 +11851,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12963,30 +11865,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12994,17 +11896,13 @@ n = 2, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13012,30 +11910,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13043,17 +11941,13 @@ n = 0, Ea = (12000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13061,44 +11955,44 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.000483, 'cm^3/(mol*s)'), n=4, Ea=(-2000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.000483, 'cm^3/(mol*s)'), + n = 4, + Ea = (-2000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13106,44 +12000,44 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(504000, 'cm^3/(mol*s)'), n=2.3, Ea=(13500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (504000, 'cm^3/(mol*s)'), + n = 2.3, + Ea = (13500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13151,30 +12045,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -13182,18 +12076,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SMITH ET AL., GRI MECH 2.11 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13201,40 +12090,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13242,17 +12131,13 @@ n = 0, Ea = (52800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13260,40 +12145,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13301,17 +12186,13 @@ n = 0, Ea = (50150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13319,40 +12200,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13360,19 +12241,13 @@ n = 0.27, Ea = (600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13380,40 +12255,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13421,19 +12296,13 @@ n = 0.15, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13441,40 +12310,40 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13482,19 +12351,13 @@ n = 0.3, Ea = (1634, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13502,38 +12365,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13541,19 +12404,13 @@ n = 1.8, Ea = (5098, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13561,38 +12418,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13600,19 +12457,13 @@ n = 1.65, Ea = (2827, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13620,38 +12471,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13659,19 +12510,13 @@ n = 1.6, Ea = (3038, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13679,57 +12524,56 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12300, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12300, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13737,57 +12581,56 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13795,42 +12638,42 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13838,19 +12681,13 @@ n = 0, Ea = (24000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13858,64 +12695,62 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12300, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12300, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 -ANOLOGY TO C2H5OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13923,64 +12758,62 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 -ANOLOGY TO C2H5OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13988,48 +12821,48 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14037,20 +12870,13 @@ n = 0, Ea = (24000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 -ANOLOGY TO C2H5OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14058,38 +12884,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14097,17 +12923,13 @@ n = 1.7, Ea = (5459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14115,38 +12937,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14154,17 +12976,13 @@ n = 1.85, Ea = (1824, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14172,38 +12990,38 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14211,17 +13029,13 @@ n = 2, Ea = (4448, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14229,57 +13043,58 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(133, 'cm^3/(mol*s)'), n=3.18, Ea=(9362, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (133, 'cm^3/(mol*s)'), + n = 3.18, + Ea = (9362, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14287,57 +13102,58 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(444, 'cm^3/(mol*s)'), n=2.9, Ea=(7690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (444, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (7690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14345,57 +13161,58 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(134, 'cm^3/(mol*s)'), n=2.92, Ea=(7452, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (134, 'cm^3/(mol*s)'), + n = 2.92, + Ea = (7452, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14403,50 +13220,50 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14454,19 +13271,13 @@ n = 0, Ea = (13400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE -1/2 OF C4H10+C2H5 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14474,50 +13285,50 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14525,18 +13336,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14544,30 +13350,30 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14575,18 +13381,13 @@ n = -2.84, Ea = (1240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14594,30 +13395,30 @@ reactant1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -14628,19 +13429,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14648,49 +13443,48 @@ reactant1 = """ O2C2H4OH -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {10,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} """, product1 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e+16, 's^-1'), n=-1, Ea=(30000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e+16, 's^-1'), + n = -1, + Ea = (30000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -BASED ON C3H6OH+O2 REACTION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14698,51 +13492,52 @@ reactant1 = """ O2C2H4OH -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {10,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3125000000.0, 's^-1'), n=0, Ea=(18900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3125000000.0, 's^-1'), + n = 0, + Ea = (18900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14750,53 +13545,52 @@ reactant1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3810000.0, 'cm^3/(mol*s)'), n=2, Ea=(1641, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3810000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1641, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -ANALOGY TO CH2OH+O2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14804,55 +13598,56 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(125000, 'cm^3/(mol*s)'), n=2.48, Ea=(445, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (125000, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (445, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14860,54 +13655,54 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(980000, 'cm^3/(mol*s)'), n=2.43, Ea=(5160, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (980000, 'cm^3/(mol*s)'), + n = 2.43, + Ea = (5160, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14915,40 +13710,40 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14956,18 +13751,13 @@ n = 0.21, Ea = (4890, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14975,46 +13765,46 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15022,17 +13812,13 @@ n = 0, Ea = (9784, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15040,48 +13826,48 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15089,18 +13875,13 @@ n = 0, Ea = (6460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15108,42 +13889,42 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15151,17 +13932,13 @@ n = 0, Ea = (48500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15169,44 +13946,44 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15214,18 +13991,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO ETHANE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15233,50 +14005,50 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15284,20 +14056,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 6.397E+14 -0.75 1.383E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO ETHANE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15305,32 +14070,32 @@ reactant1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15338,18 +14103,13 @@ n = 0, Ea = (31000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO PROPANE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15357,36 +14117,36 @@ reactant1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15394,17 +14154,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15412,60 +14168,60 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15473,18 +14229,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15492,48 +14243,48 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15541,18 +14292,13 @@ n = 0, Ea = (9000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15560,46 +14306,46 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3COCH2O2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, product1 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15607,18 +14353,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15626,51 +14367,52 @@ reactant1 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product1 = """ CH3COCH2O -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 C 0 {2,S} {5,S} {9,S} {10,S} -5 O 1 {4,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (43000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15678,34 +14420,34 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3COCH2O -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 C 0 {2,S} {5,S} {9,S} {10,S} -5 O 1 {4,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -15713,17 +14455,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15731,30 +14469,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15762,18 +14500,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15781,36 +14514,36 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15818,17 +14551,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15836,36 +14565,36 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15873,17 +14602,13 @@ n = 0, Ea = (1868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15891,36 +14616,36 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15928,17 +14653,13 @@ n = 0, Ea = (3500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MARINOV ET AL. COMBUST SCI TECH 116:211 1996 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15946,40 +14667,40 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15987,17 +14708,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MARINOV ET AL. COMBUST SCI TECH 116:211 1996 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16005,38 +14722,38 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16044,19 +14761,13 @@ n = 1.5, Ea = (-962, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TAYLOR ET AL. 1996. -ANALOGY WITH CH3CHO+OH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16064,38 +14775,38 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16103,17 +14814,13 @@ n = 0, Ea = (40700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16121,40 +14828,40 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16162,18 +14869,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3CHO+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16181,42 +14883,42 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16224,18 +14926,13 @@ n = 1.78, Ea = (5911, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3CHO+CH3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16243,44 +14940,44 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16288,18 +14985,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16307,44 +14999,44 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16352,18 +15044,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16371,46 +15058,46 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16418,18 +15105,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16437,28 +15119,28 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16466,18 +15148,13 @@ n = 0, Ea = (4810, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16485,36 +15162,36 @@ reactant1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16522,18 +15199,13 @@ n = -2.72, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -ALZUETA & GLARBORG IJCK 32: 498-522, 2000. -PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16541,34 +15213,34 @@ reactant1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16576,17 +15248,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MARINOV ET AL. COMBUST SCI TECH 116:211 1996 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16594,34 +15262,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16629,17 +15297,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16647,40 +15311,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16688,18 +15352,13 @@ n = 0, Ea = (4200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16707,40 +15366,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16748,18 +15407,13 @@ n = 0, Ea = (1790, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16767,42 +15421,42 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16810,18 +15464,13 @@ n = 0.76, Ea = (-340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16829,46 +15478,46 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16876,18 +15525,13 @@ n = 1.78, Ea = (5911, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16895,44 +15539,44 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16940,18 +15584,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16959,48 +15598,48 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17008,18 +15647,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17027,50 +15661,50 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17078,18 +15712,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17097,52 +15726,52 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17150,18 +15779,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ACETALDEHYDE ANALOG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17169,54 +15793,54 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17224,18 +15848,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ACETALDEHYDE ANALOG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17243,56 +15862,56 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17300,18 +15919,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17319,42 +15933,42 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17362,18 +15976,13 @@ n = 0, Ea = (40700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17381,54 +15990,54 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17436,18 +16045,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BASED ON CH3CHO + HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17455,48 +16059,48 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17504,18 +16108,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17523,32 +16122,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17556,17 +16155,13 @@ n = 0, Ea = (4810, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17574,54 +16169,54 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(935000, 'cm^3/(mol*s)'), n=2.29, Ea=(-781, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (935000, 'cm^3/(mol*s)'), + n = 2.29, + Ea = (-781, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17629,52 +16224,52 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(36120, 'cm^3/(mol*s)'), n=2.88, Ea=(2996, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (36120, 'cm^3/(mol*s)'), + n = 2.88, + Ea = (2996, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17682,38 +16277,38 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17721,18 +16316,13 @@ n = 1.36, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17740,42 +16330,42 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17783,18 +16373,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17802,48 +16387,48 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17851,18 +16436,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17870,44 +16450,44 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17915,17 +16495,13 @@ n = 5.73, Ea = (5699, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17933,40 +16509,40 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17974,17 +16550,13 @@ n = 0, Ea = (44910, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17992,46 +16564,46 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18039,18 +16611,13 @@ n = 0, Ea = (4074, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18058,56 +16625,56 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18115,17 +16682,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18133,59 +16696,60 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(44250, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (44250, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18193,44 +16757,44 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18238,17 +16802,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18256,43 +16816,44 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(16000000000000.0, 's^-1'), n=0, Ea=(25500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (16000000000000.0, 's^-1'), + n = 0, + Ea = (25500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18300,44 +16861,44 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18345,18 +16906,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18364,55 +16920,56 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5490, 'cm^3/(mol*s)'), n=2.8, Ea=(5862, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5490, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (5862, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18420,48 +16977,48 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -18469,18 +17026,13 @@ n = 0, Ea = (8499, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18488,34 +17040,34 @@ reactant1 = """ CH3OCH2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18523,17 +17075,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18541,46 +17089,46 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18588,18 +17136,13 @@ n = 0, Ea = (11660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -1/2 TSANG/HAMPSON CH3O2 + CH2O = CH3O2H + HCO + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18607,52 +17150,52 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -18660,18 +17203,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18679,75 +17217,76 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, reactant2 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product3 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.21e+23, 'cm^3/(mol*s)'), n=-4.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.21e+23, 'cm^3/(mol*s)'), + n = -4.5, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18755,36 +17294,36 @@ reactant1 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OCH2O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18792,17 +17331,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18810,32 +17345,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCH2O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18843,17 +17378,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18861,50 +17392,44 @@ reactant1 = """ CH3OCH2O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 1 2 {4,S} """, product1 = """ CH2OCH2O2H -1 C 1 {2,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 1 0 {3,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(60000000000.0, 's^-1'), n=0, Ea=(21580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (60000000000.0, 's^-1'), + n = 0, + Ea = (21580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCH2O+O2 = CH3OCHO+HO2 5.000E+10 0.00 5.000E+02 0.0 0.0 0.0 - -HEALY ET AL C&F, 155: 451 461 (2008) -CH3OCHO+H = CH3OCH2O 1.000E+13 0.00 7.838E+03 0.0 0.0 0.0 -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18912,51 +17437,52 @@ reactant1 = """ CH2OCH2O2H -1 C 1 {2,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 1 0 {3,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15000000000000.0, 's^-1'), n=0, Ea=(20760, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15000000000000.0, 's^-1'), + n = 0, + Ea = (20760, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18964,38 +17490,38 @@ reactant1 = """ CH2OCH2O2H -1 C 1 {2,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 1 0 {3,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O2CH2OCH2O2H -1 C 0 {2,S} {6,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {1,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {9,S} {10,S} +2 C 0 0 {3,S} {5,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {11,S} +6 O 0 2 {4,S} {12,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 O 1 2 {5,S} +12 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19003,17 +17529,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19021,51 +17543,52 @@ reactant1 = """ O2CH2OCH2O2H -1 C 0 {2,S} {6,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {1,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {9,S} {10,S} +2 C 0 0 {3,S} {5,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {11,S} +6 O 0 2 {4,S} {12,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 O 1 2 {5,S} +12 H 0 0 {6,S} """, product1 = """ HO2CH2OCHO -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {10,S} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,D} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40000000000.0, 's^-1'), n=0, Ea=(18580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40000000000.0, 's^-1'), + n = 0, + Ea = (18580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19073,36 +17596,36 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19110,163 +17633,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HO2CH2OCHO = OCH2OCHO+OH 2.000E+16 0.00 4.050E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -CH2O+OCHO = OCH2OCHO 1.250E+11 0.00 1.190E+04 - -OCH2OCHO = HOCH2OCO 1.000E+11 0.00 1.400E+04 -REV/ 1.568E+09 0.49 2.067E+04 / - -HEALY ET AL C&F, 155: 451 461 (2008) -HOCH2O+CO = HOCH2OCO 1.500E+11 0.00 4.800E+03 -HEALY ET AL C&F, 155: 451 461 (2008) -CH2OH+CO2 = HOCH2OCO 1.500E+11 0.00 3.572E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., -WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. -CH2OCHO+H = CH3OCHO 1.000E+14 0.00 0.000E+00 - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., -WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. -CH3OCO+H = CH3OCHO 1.000E+14 0.00 0.000E+00 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCHO(+M) = CH3OH+CO(+M) 1.000E+14 0.00 6.250E+04 -LOW / 6.1430E+60 -1.2070E+01 7.5400E+04 / -TROE / 7.8000E-01 8.2800E+09 4.3890E+02 6.7000E+08 / //TROE FALL-OFF REACTION - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., -WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. -CH3O+HCO = CH3OCHO 3.000E+13 0.00 0.000E+00 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3+OCHO = CH3OCHO 1.000E+13 0.00 0.000E+00 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCHO+O2 = CH3OCO+HO2 1.000E+13 0.00 4.970E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCHO+O2 = CH2OCHO+HO2 2.050E+13 0.00 5.200E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -ANOLOGY TO PROPANE -CH3OCHO+OH = CH3OCO+H2O 1.580E+07 1.80 9.340E+02 - -HEALY ET AL C&F, 155: 451 461 (2008) -ANOLOGY TO PROPANE -CH3OCHO+OH = CH2OCHO+H2O 5.270E+09 0.97 1.586E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE TSANG '88 PRIMARY H -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+HO2 = CH3OCO+H2O2 4.820E+03 2.60 1.391E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE TSANG '88 SECONDARY H -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+HO2 = CH2OCHO+H2O2 2.380E+04 2.55 1.649E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -NIST FIT TO TSANG 88 -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+O = CH3OCO+OH 2.755E+05 2.45 2.830E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -NIST FIT TO COHEN/WESTBERG 86 -CH3OCHO+O = CH2OCHO+OH 9.800E+05 2.43 4.750E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -1/2 TSANG'S C3H8+H -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+H = CH3OCO+H2 6.500E+05 2.40 4.471E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -1/2 TSANG'S C3H8+H -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+H = CH2OCHO+H2 6.650E+05 2.54 6.756E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG '88 C3H8 + CH3 = IC3H7 + CH4 -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+CH3 = CH3OCO+CH4 7.550E-01 3.46 5.481E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG '88 C3H8 + CH3 = NC3H7 + CH4 -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+CH3 = CH2OCHO+CH4 4.520E-01 3.65 7.154E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCHO+CH3O = CH3OCO+CH3OH 5.480E+11 0.00 5.000E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH3OCHO+CH3O = CH2OCHO+CH3OH 2.170E+11 0.00 6.458E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -CH3OCHO+CH3O2 = CH3OCO+CH3O2H 4.820E+03 2.60 1.391E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -CH3OCHO+CH3O2 = CH2OCHO+CH3O2H 2.380E+04 2.55 1.649E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG '88 C3H8 + HCO -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+HCO = CH3OCO+CH2O 5.400E+06 1.90 1.701E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG '88 C3H8 + HCO -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) -CH3OCHO+HCO = CH2OCHO+CH2O 1.025E+05 2.50 1.843E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., -WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. -CH3OCO = CH2OCHO 1.629E+12 -0.18 4.067E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -PIERRE GLAUDE'S RATES -CH3+CO2 = CH3OCO 4.760E+07 1.54 3.470E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -PIERRE GLAUDE'S RATES -CH3O+CO = CH3OCO 1.550E+06 2.02 5.730E+03 - -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE -CH2O+HCO = CH2OCHO 1.500E+11 0.00 1.190E+04 - -HEALY ET AL C&F, 155: 451 461 (2008) -ESTIMATE -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +""", ) entry( @@ -19274,36 +17647,36 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19311,18 +17684,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19330,44 +17698,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19375,17 +17743,13 @@ n = 0, Ea = (49640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19393,44 +17757,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19438,17 +17802,13 @@ n = 0, Ea = (52290, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19456,42 +17816,42 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19499,17 +17859,13 @@ n = 2.4, Ea = (4471, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19517,42 +17873,42 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19560,17 +17916,13 @@ n = 2.54, Ea = (6756, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19578,55 +17930,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(549000, 'cm^3/(mol*s)'), n=2.5, Ea=(3140, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (549000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (3140, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19634,42 +17987,42 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19677,17 +18030,13 @@ n = 2.4, Ea = (5505, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19695,44 +18044,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19740,17 +18089,13 @@ n = 0.97, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19758,44 +18103,44 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19803,17 +18148,13 @@ n = 1.61, Ea = (-35, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19821,60 +18162,60 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(58800, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (58800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19882,60 +18223,60 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19943,62 +18284,62 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(64000, 'cm^3/(mol*s)'), n=2.17, Ea=(7520, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (64000, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (7520, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20006,63 +18347,62 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.904, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7154, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20070,60 +18410,60 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20131,19 +18471,13 @@ n = 0, Ea = (12900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20151,50 +18485,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20202,19 +18536,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20222,50 +18550,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20273,19 +18601,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20293,54 +18615,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20348,19 +18670,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20368,54 +18684,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20423,19 +18739,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., -AND GLASSMAN, I., TO BE PUBLISHED. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20443,56 +18753,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20500,19 +18810,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20520,56 +18824,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20577,19 +18881,13 @@ n = 0, Ea = (16200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20597,50 +18895,50 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20648,18 +18946,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FRED DRYER ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20667,50 +18960,50 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20718,18 +19011,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FRED DRYER ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20737,66 +19025,66 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20804,66 +19092,66 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(58800, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (58800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20871,72 +19159,72 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20944,72 +19232,72 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(58800, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (58800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21017,64 +19305,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21082,18 +19370,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21101,64 +19384,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21166,19 +19449,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM WALKER, R. W., REACTION KINETICS, -VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21186,64 +19463,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21251,18 +19528,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21270,64 +19542,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21335,19 +19607,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM WALKER, R. W., REACTION KINETICS, -VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21355,56 +19621,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21412,19 +19678,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM WALKER, R. W., REACTION KINETICS, -VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21432,56 +19692,56 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21489,18 +19749,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21508,66 +19763,64 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(55200, 'cm^3/(mol*s)'), n=2.55, Ea=(16480, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (55200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16480, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 1.673E+12 -0.01 9.570E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -ANAOLGY TO C2H6+HO2 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21575,64 +19828,64 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(14750, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (14750, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANAOLGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21640,34 +19893,34 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21675,17 +19928,13 @@ n = 0, Ea = (2160, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21693,40 +19942,40 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21734,19 +19983,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21754,56 +19997,56 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.5e-19, 'cm^3/(mol*s)'), n=0, Ea=(5020, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.5e-19, 'cm^3/(mol*s)'), + n = 0, + Ea = (5020, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21811,42 +20054,42 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21854,19 +20097,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21874,40 +20111,40 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21915,19 +20152,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21935,40 +20166,40 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21976,19 +20207,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21996,47 +20221,48 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.97e+40, 's^-1'), n=-8.6, Ea=(41430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.97e+40, 's^-1'), + n = -8.6, + Ea = (41430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22044,47 +20270,48 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.78e+39, 's^-1'), n=-8.1, Ea=(46580, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.78e+39, 's^-1'), + n = -8.1, + Ea = (46580, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22092,56 +20319,56 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3e-19, 'cm^3/(mol*s)'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3e-19, 'cm^3/(mol*s)'), + n = 0, + Ea = (3000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22149,58 +20376,58 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22208,18 +20435,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22227,58 +20449,58 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22286,18 +20508,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22305,54 +20522,54 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22360,18 +20577,13 @@ n = 0, Ea = (8440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22379,45 +20591,46 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(7.71e+69, 's^-1'), n=-16.09, Ea=(140000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7.71e+69, 's^-1'), + n = -16.09, + Ea = (140000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22425,45 +20638,46 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5.62e+71, 's^-1'), n=-16.58, Ea=(139300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.62e+71, 's^-1'), + n = -16.58, + Ea = (139300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22471,38 +20685,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22510,19 +20724,13 @@ n = 1.76, Ea = (-1216, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22530,42 +20738,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22573,19 +20781,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22593,42 +20795,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22636,19 +20838,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22656,38 +20852,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22695,19 +20891,13 @@ n = 0.7, Ea = (5884, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22715,38 +20905,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22754,19 +20944,13 @@ n = 0.7, Ea = (8959, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22774,38 +20958,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22813,19 +20997,13 @@ n = 0.7, Ea = (7632, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM KOERT ET AL. ENERGY & FUELS -VOL 6: 485-493 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22833,53 +21011,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3120000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3120000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22887,55 +21066,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2110000.0, 'cm^3/(mol*s)'), n=2, Ea=(2778, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2110000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2778, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 1.347E+07 1.91 3.027E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22943,55 +21121,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1110000.0, 'cm^3/(mol*s)'), n=2, Ea=(1451, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1110000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1451, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 2.968E+04 2.39 9.916E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22999,58 +21176,56 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(27000, 'cm^3/(mol*s)'), n=2.5, Ea=(12340, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (27000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12340, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 3.576E+03 2.59 1.070E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23058,56 +21233,56 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(18000, 'cm^3/(mol*s)'), n=2.5, Ea=(27620, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (18000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (27620, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23115,56 +21290,56 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9000, 'cm^3/(mol*s)'), n=2.5, Ea=(23590, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (23590, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23172,51 +21347,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(173000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (173000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23224,51 +21400,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.5, Ea=(9790, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (400000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (9790, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23276,51 +21453,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(804000, 'cm^3/(mol*s)'), n=2.5, Ea=(12283, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (804000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12283, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23328,40 +21506,40 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23369,17 +21547,13 @@ n = 0, Ea = (39900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23387,40 +21561,40 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23428,17 +21602,13 @@ n = 0, Ea = (62900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23446,40 +21616,40 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23487,17 +21657,13 @@ n = 0, Ea = (60700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23505,59 +21671,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.21, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23565,61 +21730,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.348, 'cm^3/(mol*s)'), n=3.5, Ea=(12850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.348, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (12850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 8.184E+02 3.07 2.289E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23627,61 +21789,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.84, 'cm^3/(mol*s)'), n=3.5, Ea=(11660, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.84, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (11660, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 1.626E+00 3.55 6.635E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23689,50 +21848,50 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23740,19 +21899,13 @@ n = 0, Ea = (9800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23760,52 +21913,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23813,18 +21966,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23832,48 +21980,48 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23881,18 +22029,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23900,42 +22043,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23943,17 +22086,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23961,54 +22100,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24016,18 +22155,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24035,60 +22169,60 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24096,18 +22230,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24115,60 +22244,60 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24176,18 +22305,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24195,36 +22319,36 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24232,18 +22356,13 @@ n = 0, Ea = (-960, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24251,40 +22370,40 @@ reactant1 = """ C3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HOC3H6O2 -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 O 0 2 {2,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24292,18 +22411,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24311,57 +22425,58 @@ reactant1 = """ HOC3H6O2 -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 O 0 2 {2,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} +13 H 0 0 {5,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12500000000.0, 's^-1'), n=0, Ea=(18900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12500000000.0, 's^-1'), + n = 0, + Ea = (18900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24369,36 +22484,36 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24406,17 +22521,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24424,36 +22535,36 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -24461,17 +22572,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24479,38 +22586,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24518,17 +22625,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24536,40 +22639,40 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -24577,17 +22680,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24595,42 +22694,42 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24638,17 +22737,13 @@ n = -0.32, Ea = (-131, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24656,46 +22751,46 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24703,19 +22798,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24723,48 +22812,48 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24772,19 +22861,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24792,48 +22875,48 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24841,19 +22924,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24861,44 +22938,44 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24906,19 +22983,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24926,50 +22997,50 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24977,18 +23048,13 @@ n = 0, Ea = (-262, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WANG -J. PHYS. CHEM. REF. DATA 20, 221-273, (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24996,40 +23062,40 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25037,29 +23103,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -C3H5-A+C2H2 = C*CCJC*C 1.0E+12 0.0 6883.4 - -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -C3H5-A+C2H3 = C5H6+H+H 1.6E+35 -14.0 61137.7 -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -C3H5-A+C3H3 = C6H6+H+H 5.6E+20 -2.54 1696.9 - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25067,36 +23117,36 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25104,17 +23154,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25122,36 +23168,36 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25159,17 +23205,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25177,42 +23219,42 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25220,17 +23262,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25238,38 +23276,38 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25277,17 +23315,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25295,44 +23329,44 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25340,17 +23374,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25358,40 +23388,40 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25399,17 +23429,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25417,42 +23443,42 @@ reactant1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25460,17 +23486,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25478,36 +23500,36 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25515,17 +23537,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25533,36 +23551,36 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -25570,17 +23588,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25588,42 +23602,42 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25631,17 +23645,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25649,38 +23659,38 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25688,17 +23698,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25706,44 +23712,44 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25751,17 +23757,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25769,40 +23771,40 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25810,17 +23812,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25828,42 +23826,42 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25871,17 +23869,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25889,47 +23883,48 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1300000.0, 'cm^3/(mol*s)'), n=2, Ea=(5500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1300000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (5500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25937,34 +23932,34 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25972,17 +23967,13 @@ n = 1.8, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25990,49 +23981,50 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5300000.0, 'cm^3/(mol*s)'), n=2, Ea=(2000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5300000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26040,40 +24032,40 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26081,17 +24073,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26099,38 +24087,38 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26138,17 +24126,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26156,46 +24140,46 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26203,17 +24187,13 @@ n = 0, Ea = (64746.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26221,48 +24201,48 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26270,19 +24250,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26290,51 +24264,48 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1300000.0, 'cm^3/(mol*s)'), n=2, Ea=(5500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1300000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (5500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -C3H4-A+C3H3 = C6H6+H 1.4E+12 0.0 9990.4 -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26342,44 +24313,44 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26387,17 +24358,13 @@ n = 1.74, Ea = (10450, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26405,34 +24372,34 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26440,17 +24407,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26458,34 +24421,34 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -26493,17 +24456,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26511,49 +24470,50 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1000000.0, 'cm^3/(mol*s)'), n=2, Ea=(100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1000000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26561,38 +24521,38 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26600,17 +24560,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26618,40 +24574,40 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26659,17 +24615,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26677,42 +24629,42 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26720,19 +24672,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26740,48 +24686,48 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26789,19 +24735,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, -CST 71, 111(1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26809,28 +24749,28 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26838,17 +24778,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26856,28 +24792,28 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26885,17 +24821,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26903,32 +24835,32 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26936,17 +24868,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26954,32 +24882,32 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26987,17 +24915,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27005,34 +24929,34 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27040,17 +24964,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27058,34 +24978,34 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27093,17 +25013,13 @@ n = 0, Ea = (2868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27111,40 +25027,40 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27152,17 +25068,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27170,36 +25082,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27207,17 +25119,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27225,36 +25133,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27262,17 +25170,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27280,36 +25184,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27317,17 +25221,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27335,36 +25235,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27372,17 +25272,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27390,38 +25286,38 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27429,17 +25325,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27447,34 +25339,34 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -27482,17 +25374,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27500,36 +25388,36 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -27537,17 +25425,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27555,38 +25439,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27594,23 +25478,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C3H3+C3H3 = C6H5+H 5.000E+12 0.0 0.0 -C3H3+C3H3 = C6H6 2.000E+12 0.0 0.0 -C3H3+C4H6 = C6H5CH3+H 6.53E+5 1.28 -4611.0 -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27618,26 +25492,26 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27645,17 +25519,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27663,30 +25533,30 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27694,17 +25564,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27712,32 +25578,32 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27745,17 +25611,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27763,36 +25625,36 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27800,17 +25662,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27818,32 +25676,32 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -27851,17 +25709,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27869,34 +25723,34 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -27904,17 +25758,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27922,36 +25772,36 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -27959,17 +25809,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -27977,36 +25823,36 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28014,17 +25860,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28032,32 +25874,32 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28065,21 +25907,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C3H2+C3H3 = C6H5 7.00E+12 0.0 0.0 -HEALY ET AL C&F, 155: 451 461 (2008) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28087,38 +25921,38 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28126,18 +25960,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28145,38 +25974,38 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28184,18 +26013,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28203,36 +26027,36 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28240,18 +26064,13 @@ n = 0, Ea = (1459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28259,36 +26078,36 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28296,18 +26115,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28315,44 +26129,44 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28360,19 +26174,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28380,44 +26188,44 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28425,19 +26233,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28445,50 +26247,50 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28496,19 +26298,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28516,50 +26312,50 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28567,19 +26363,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28587,38 +26377,38 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28626,17 +26416,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28644,38 +26430,38 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28683,17 +26469,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28701,50 +26483,50 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28752,18 +26534,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28771,56 +26548,56 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28828,18 +26605,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28847,50 +26619,50 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28898,18 +26670,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28917,56 +26684,56 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28974,18 +26741,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -28993,48 +26755,48 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29042,17 +26804,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29060,48 +26818,48 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29109,17 +26867,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29127,54 +26881,54 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29182,18 +26936,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29201,54 +26950,54 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29256,18 +27005,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29275,54 +27019,54 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29330,18 +27074,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29349,54 +27088,54 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29404,18 +27143,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29423,58 +27157,58 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29482,18 +27216,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29501,58 +27230,58 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29560,18 +27289,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29579,52 +27303,52 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29632,18 +27356,13 @@ n = 0, Ea = (24640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29651,52 +27370,52 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29704,18 +27423,13 @@ n = 0, Ea = (24640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29723,58 +27437,58 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29782,17 +27496,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29800,58 +27510,58 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29859,17 +27569,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29877,46 +27583,46 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29924,17 +27630,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -29942,46 +27644,46 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29989,17 +27691,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30007,58 +27705,58 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30066,18 +27764,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30085,58 +27778,58 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30144,18 +27837,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30163,62 +27851,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30226,18 +27914,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30245,62 +27928,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30308,18 +27991,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30327,62 +28005,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30390,17 +28068,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30408,62 +28082,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30471,17 +28145,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30489,64 +28159,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30554,17 +28224,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30572,64 +28238,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30637,17 +28303,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30655,70 +28317,70 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30726,17 +28388,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30744,70 +28402,70 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30815,17 +28473,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30833,70 +28487,70 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30904,17 +28558,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30922,50 +28572,50 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30973,19 +28623,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -30993,56 +28637,56 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31050,19 +28694,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31070,62 +28708,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31133,19 +28771,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31153,62 +28785,62 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31216,19 +28848,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31236,58 +28862,58 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31295,19 +28921,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31315,50 +28935,50 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31366,19 +28986,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31386,56 +29000,56 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31443,19 +29057,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31463,62 +29071,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31526,19 +29134,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31546,62 +29148,62 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31609,19 +29211,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31629,58 +29225,58 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31688,19 +29284,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., -"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31708,53 +29298,54 @@ reactant1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31762,40 +29353,40 @@ reactant1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31803,17 +29394,13 @@ n = 0, Ea = (42600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31821,36 +29408,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31858,17 +29445,13 @@ n = 0, Ea = (3496, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31876,36 +29459,36 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31913,17 +29496,13 @@ n = 0, Ea = (6260, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31931,36 +29510,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31968,17 +29547,13 @@ n = 0, Ea = (9256, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -31986,36 +29561,36 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32023,17 +29598,13 @@ n = 0, Ea = (7270, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32041,44 +29612,44 @@ reactant1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32086,19 +29657,13 @@ n = 0, Ea = (390, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BALLA, NELSON, AND MCDONALD, -CHEM. PHYSICS, 99, 323 (1985) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32106,47 +29671,48 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(26850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (26850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32154,47 +29720,48 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(112500000000.0, 's^-1'), n=0, Ea=(24400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (112500000000.0, 's^-1'), + n = 0, + Ea = (24400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32202,47 +29769,48 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1800000000000.0, 's^-1'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1800000000000.0, 's^-1'), + n = 0, + Ea = (29400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32250,48 +29818,48 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6OOH2-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {9,S} {10,S} {11,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.23e+35, 's^-1'), n=-6.96, Ea=(48880, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.23e+35, 's^-1'), + n = -6.96, + Ea = (48880, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BOZZELLI, J. AND DEAN, A, 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32299,51 +29867,52 @@ reactant1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32351,51 +29920,52 @@ reactant1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32403,51 +29973,52 @@ reactant1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32455,38 +30026,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32494,17 +30065,13 @@ n = 0, Ea = (11000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32512,38 +30079,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32551,17 +30118,13 @@ n = 0, Ea = (11750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32569,42 +30132,42 @@ reactant1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32612,17 +30175,13 @@ n = -0.79, Ea = (27400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32630,52 +30189,52 @@ reactant1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C2H3OOH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6.54e+27, 's^-1'), n=-5.14, Ea=(38320, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6.54e+27, 's^-1'), + n = -5.14, + Ea = (38320, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BOZZELLI AND PITZ, 1995 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32683,56 +30242,56 @@ reactant1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.31e+33, 's^-1'), n=-7.01, Ea=(48120, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.31e+33, 's^-1'), + n = -7.01, + Ea = (48120, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BOZZELLI AND PITZ, 1995 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32740,52 +30299,52 @@ reactant1 = """ C3H6OOH2-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {9,S} {10,S} {11,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {5,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900000000000000.0, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900000000000000.0, 's^-1'), + n = 0, + Ea = (1500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32793,42 +30352,42 @@ reactant1 = """ C3H6OOH1-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6OOH1-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32836,17 +30395,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32854,42 +30409,42 @@ reactant1 = """ C3H6OOH1-3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6OOH1-3O2 -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 O 0 {5,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {3,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32897,17 +30452,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32915,42 +30466,42 @@ reactant1 = """ C3H6OOH2-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H6OOH2-1O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32958,17 +30509,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -32976,55 +30523,56 @@ reactant1 = """ C3H6OOH1-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3KET12 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {6,D} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(26400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (26400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33032,55 +30580,56 @@ reactant1 = """ C3H6OOH1-3O2 -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 O 0 {5,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {3,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3KET13 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(21400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (21400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33088,55 +30637,56 @@ reactant1 = """ C3H6OOH2-1O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(300000000000.0, 's^-1'), n=0, Ea=(23850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (300000000000.0, 's^-1'), + n = 0, + Ea = (23850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33144,51 +30694,52 @@ reactant1 = """ C3H6OOH2-1O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3H51-2,3OOH -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 O 0 2 {1,S} {7,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {13,S} +7 O 0 2 {4,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(112500000000.0, 's^-1'), n=0, Ea=(24400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (112500000000.0, 's^-1'), + n = 0, + Ea = (24400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33196,51 +30747,52 @@ reactant1 = """ C3H6OOH1-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3H51-2,3OOH -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 O 0 2 {1,S} {7,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {13,S} +7 O 0 2 {4,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900000000000.0, 's^-1'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900000000000.0, 's^-1'), + n = 0, + Ea = (29400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33248,42 +30800,42 @@ reactant1 = """ C3H51-2,3OOH -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 O 0 2 {1,S} {7,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {13,S} +7 O 0 2 {4,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, product1 = """ AC3H5OOH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33291,18 +30843,13 @@ n = -0.49, Ea = (17770, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BOZZELLI AND PITZ, 1993 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33310,51 +30857,52 @@ reactant1 = """ C3H6OOH1-3O2 -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 O 0 {5,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {3,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, product1 = """ C3H52-1,3OOH -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 O 0 {5,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 C 0 0 {3,S} {5,S} {10,S} {11,S} +3 C 1 0 {1,S} {2,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {4,S} {13,S} +7 O 0 2 {5,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(26850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (26850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33362,42 +30910,42 @@ reactant1 = """ C3H52-1,3OOH -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 O 0 {5,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 C 0 0 {3,S} {5,S} {10,S} {11,S} +3 C 1 0 {1,S} {2,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {4,S} {13,S} +7 O 0 2 {5,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, product1 = """ AC3H5OOH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33405,18 +30953,13 @@ n = -0.63, Ea = (17250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BOZZELLI AND PITZ, 1993 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33424,42 +30967,42 @@ reactant1 = """ C3KET12 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {6,D} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33467,17 +31010,13 @@ n = 0, Ea = (43000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33485,55 +31024,56 @@ reactant1 = """ C3KET13 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (43000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33541,55 +31081,56 @@ reactant1 = """ CH3COCH2O2H -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (43000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33597,36 +31138,36 @@ reactant1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ AC3H5OOH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33634,18 +31175,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33653,32 +31189,32 @@ reactant1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -33686,17 +31222,13 @@ n = 0, Ea = (29100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33704,32 +31236,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33737,17 +31269,13 @@ n = 0, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33755,40 +31283,40 @@ reactant1 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33796,18 +31324,13 @@ n = 0, Ea = (6000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ACETALDEHYDE ANALOG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33815,30 +31338,30 @@ reactant1 = """ C2H3OOH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33846,18 +31369,13 @@ n = 0, Ea = (43000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33865,34 +31383,34 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33900,19 +31418,13 @@ n = 0, Ea = (60000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FLOWERS, M. C., -J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33920,46 +31432,46 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33967,18 +31479,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -33986,44 +31493,44 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34031,18 +31538,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34050,44 +31552,44 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34095,18 +31597,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34114,48 +31611,48 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34163,18 +31660,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34182,54 +31674,54 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34237,18 +31729,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34256,50 +31743,50 @@ reactant1 = """ C3H6O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34307,18 +31794,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34326,34 +31808,34 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34361,18 +31843,13 @@ n = 0, Ea = (60000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34380,46 +31857,46 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34427,18 +31904,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34446,44 +31918,44 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34491,18 +31963,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34510,44 +31977,44 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34555,18 +32022,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34574,54 +32036,54 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34629,18 +32091,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34648,48 +32105,48 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34697,18 +32154,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34716,50 +32168,50 @@ reactant1 = """ C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34767,18 +32219,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34786,51 +32233,52 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.015e+43, 's^-1'), n=-9.41, Ea=(41490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.015e+43, 's^-1'), + n = -9.41, + Ea = (41490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34838,51 +32286,52 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.044e+38, 's^-1'), n=-8.11, Ea=(40490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.044e+38, 's^-1'), + n = -8.11, + Ea = (40490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34890,42 +32339,42 @@ reactant1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34933,17 +32382,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -34951,42 +32396,42 @@ reactant1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34994,17 +32439,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35012,50 +32453,50 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35063,17 +32504,13 @@ n = 0, Ea = (52340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35081,50 +32518,50 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35132,17 +32569,13 @@ n = 0, Ea = (49800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35150,62 +32583,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35213,19 +32646,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35233,62 +32660,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35296,19 +32723,13 @@ n = 0, Ea = (16400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35316,60 +32737,60 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35377,19 +32798,13 @@ n = 0, Ea = (12300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35397,60 +32812,60 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35458,19 +32873,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND EDELSON, D., -INT. J. CHEM. KINET. 7, 479 (1975) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35478,56 +32887,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35535,19 +32944,13 @@ n = 0, Ea = (18000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -SUNDARAM, K. M. AND FROMENT, G. F., I. -AND E. C. FUNDAMENTALS 17, 174 (1978) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35555,56 +32958,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35612,19 +33015,13 @@ n = 0, Ea = (16800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -SUNDARAM, K. M. AND FROMENT, G. F., I. -AND E. C. FUNDAMENTALS 17, 174 (1978) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35632,67 +33029,68 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.904, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7154, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35700,67 +33098,68 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.02, 'cm^3/(mol*s)'), n=3.46, Ea=(5481, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.02, 'cm^3/(mol*s)'), + n = 3.46, + Ea = (5481, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35768,61 +33167,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(188000, 'cm^3/(mol*s)'), n=2.75, Ea=(6280, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (188000, 'cm^3/(mol*s)'), + n = 2.75, + Ea = (6280, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35830,48 +33230,48 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35879,17 +33279,13 @@ n = 2.4, Ea = (4471, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35897,50 +33293,50 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35948,17 +33344,13 @@ n = 0.97, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -35966,50 +33358,50 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36017,17 +33409,13 @@ n = 1.61, Ea = (-35, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36035,48 +33423,48 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36084,19 +33472,13 @@ n = 0, Ea = (7850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -MICHAEL, KEIL AND KLEM, -INT. J. CHEM. KIN. 15, 705 (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36104,48 +33486,48 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36153,19 +33535,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -MICHAEL, KEIL AND KLEM, -INT. J. CHEM. KIN. 15, 705 (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36173,66 +33549,66 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36240,66 +33616,66 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(117600, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (117600, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36307,56 +33683,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36364,18 +33740,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FRED DRYER ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36383,56 +33754,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36440,18 +33811,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FRED DRYER ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36459,62 +33825,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36522,18 +33888,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36541,62 +33902,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36604,18 +33965,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36623,72 +33979,72 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36696,18 +34052,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36715,62 +34066,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36778,18 +34129,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36797,62 +34143,62 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36860,19 +34206,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36880,56 +34220,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36937,18 +34277,13 @@ n = 0, Ea = (20440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH RH + RO2 --> R + RO2H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36956,56 +34291,56 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37013,18 +34348,13 @@ n = 0, Ea = (17690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH RH + RO2 --> R + RO2H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37032,72 +34362,72 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(81000, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (81000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37105,72 +34435,72 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(117600, 'cm^3/(mol*s)'), n=2.5, Ea=(14860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (117600, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37178,64 +34508,64 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37243,18 +34573,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37262,64 +34587,64 @@ reactant1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37327,19 +34652,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37347,70 +34666,70 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37418,18 +34737,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37437,70 +34751,70 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37508,19 +34822,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37528,70 +34836,70 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37599,18 +34907,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37618,70 +34921,70 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37689,19 +34992,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37709,70 +35006,70 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37780,18 +35077,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37799,70 +35091,70 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37870,19 +35162,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., REACTION KINETICS, -VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37890,76 +35176,76 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37967,18 +35253,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37986,76 +35267,76 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38063,19 +35344,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38083,70 +35358,70 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38154,18 +35429,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38173,70 +35443,70 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38244,19 +35514,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., REACTION KINETICS, -VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38264,76 +35528,76 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38341,18 +35605,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38360,76 +35619,76 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38437,19 +35696,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38457,53 +35710,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(13200, 'cm^3/(mol*s)'), n=2.48, Ea=(6130, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13200, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (6130, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38511,53 +35765,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(17600, 'cm^3/(mol*s)'), n=2.48, Ea=(6130, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (17600, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (6130, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38565,40 +35820,40 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38606,17 +35861,13 @@ n = 0.51, Ea = (2620, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38624,40 +35875,40 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38665,17 +35916,13 @@ n = 0.51, Ea = (2620, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38683,40 +35930,40 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38724,17 +35971,13 @@ n = 0.51, Ea = (1230, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38742,62 +35985,62 @@ reactant1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e-18, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e-18, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38805,62 +36048,62 @@ reactant1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e-18, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e-18, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38868,62 +36111,62 @@ reactant1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e-18, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e-18, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38931,38 +36174,38 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38970,18 +36213,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38989,38 +36227,38 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39028,19 +36266,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39048,46 +36280,46 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39095,18 +36327,13 @@ n = 0, Ea = (37190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39114,58 +36341,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-1 -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 1 0 {3,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(781000, 'cm^3/(mol*s)'), n=2.5, Ea=(12290, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (781000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12290, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39173,58 +36400,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-2 -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,D} {10,S} {11,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(390000, 'cm^3/(mol*s)'), n=2.5, Ea=(5821, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (390000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (5821, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39232,58 +36459,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(337600, 'cm^3/(mol*s)'), n=2.36, Ea=(207, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (337600, 'cm^3/(mol*s)'), + n = 2.36, + Ea = (207, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39291,58 +36518,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(665100, 'cm^3/(mol*s)'), n=2.54, Ea=(6756, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (665100, 'cm^3/(mol*s)'), + n = 2.54, + Ea = (6756, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39350,60 +36577,60 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H71-1 -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 1 0 {3,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2140000.0, 'cm^3/(mol*s)'), n=2, Ea=(2778, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2140000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2778, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39411,60 +36638,60 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H71-2 -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,D} {10,S} {11,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2220000.0, 'cm^3/(mol*s)'), n=2, Ea=(1451, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2220000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1451, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39472,60 +36699,60 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(27640, 'cm^3/(mol*s)'), n=2.64, Ea=(-1919, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (27640, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (-1919, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39533,46 +36760,46 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39580,18 +36807,13 @@ n = 0.97, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39599,64 +36821,64 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.69, 'cm^3/(mol*s)'), n=3.31, Ea=(4002, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.69, 'cm^3/(mol*s)'), + n = 3.31, + Ea = (4002, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39664,64 +36886,64 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.452, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.452, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7154, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39729,62 +36951,62 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.55, Ea=(10530, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4820, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10530, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39792,62 +37014,62 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2380, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2380, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39855,68 +37077,68 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.55, Ea=(10530, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4820, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10530, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39924,68 +37146,68 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2380, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2380, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39993,66 +37215,66 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40, 'cm^3/(mol*s)'), n=2.9, Ea=(8609, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (8609, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40060,52 +37282,52 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40113,18 +37335,13 @@ n = 0, Ea = (6458, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40132,58 +37349,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40191,18 +37408,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -DECHAUX, J.C., OXID. COMM. 2, 95 (1981) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40210,58 +37422,58 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40269,19 +37481,13 @@ n = 0, Ea = (12400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40289,62 +37495,62 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40352,19 +37558,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND EDELSON, D., -INT. J. CHEM. KINET. 7, 479 (1975) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40372,60 +37572,60 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40433,18 +37633,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40452,66 +37647,66 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40519,18 +37714,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40538,66 +37728,66 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40605,18 +37795,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40624,72 +37809,72 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40697,18 +37882,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40716,72 +37896,72 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40789,18 +37969,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40808,54 +37983,54 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40863,18 +38038,13 @@ n = 0, Ea = (14340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40882,38 +38052,38 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40921,18 +38091,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA AND SHAW, 1980, PARALLEL + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -40940,46 +38105,46 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40987,18 +38152,13 @@ n = 0, Ea = (39390, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41006,58 +38166,58 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(346000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (346000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2492, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41065,62 +38225,60 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6240000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6240000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 6.428E+06 1.99 1.966E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41128,66 +38286,64 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.42, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.42, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 5.019E+08 1.49 3.202E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41195,62 +38351,62 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19280, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41258,68 +38414,68 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19280, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41327,66 +38483,66 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(18, 'cm^3/(mol*s)'), n=2.95, Ea=(11990, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (18, 'cm^3/(mol*s)'), + n = 2.95, + Ea = (11990, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41394,60 +38550,60 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41455,18 +38611,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TWICE RATE OF C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41474,66 +38625,66 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41541,18 +38692,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TWICE RATE OF C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41560,66 +38706,66 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41627,18 +38773,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TWICE RATE OF C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41646,72 +38787,72 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41719,18 +38860,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TWICE RATE OF C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41738,72 +38874,72 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41811,18 +38947,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TWICE RATE OF C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41830,48 +38961,48 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41879,18 +39010,13 @@ n = 0, Ea = (14340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41898,48 +39024,48 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41947,19 +39073,13 @@ n = 0, Ea = (12310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -41967,54 +39087,54 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42022,19 +39142,13 @@ n = 0, Ea = (12310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42042,42 +39156,42 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H8OH-1 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {2,S} {13,S} +5 O 0 2 {2,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42085,18 +39199,13 @@ n = 0, Ea = (-782, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TULLY, PRIVATE COMMUNICATION, 1986. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42104,42 +39213,42 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H8OH-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 1 {2,S} {4,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42147,18 +39256,13 @@ n = 0, Ea = (-782, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TULLY, PRIVATE COMMUNICATION, 1986. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42166,46 +39270,46 @@ reactant1 = """ C4H8OH-1 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {2,S} {13,S} +5 O 0 2 {2,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OH-1O2 -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {16,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 O 0 2 {3,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42213,17 +39317,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42231,46 +39331,46 @@ reactant1 = """ C4H8OH-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 1 {2,S} {4,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OH-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {6,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {16,S} -6 O 0 {3,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {16,S} +6 O 0 2 {2,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {6,S} +16 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42278,17 +39378,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42296,64 +39392,64 @@ reactant1 = """ C4H8OH-1O2 -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {16,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 O 0 2 {3,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} +16 H 0 0 {6,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (25000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO PROPENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42361,64 +39457,64 @@ reactant1 = """ C4H8OH-2O2 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {6,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {16,S} -6 O 0 {3,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {16,S} +6 O 0 2 {2,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {6,S} +16 H 0 0 {5,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product3 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (25000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO PROPENE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42426,36 +39522,36 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C4H71-1 -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 1 0 {3,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42463,18 +39559,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42482,36 +39573,36 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H71-2 -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,D} {10,S} {11,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42519,18 +39610,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42538,36 +39624,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42575,18 +39661,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42594,36 +39675,36 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H72-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 1 0 {2,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42631,18 +39712,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42650,36 +39726,36 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42687,19 +39763,13 @@ n = 0, Ea = (1300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42707,54 +39777,54 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42762,18 +39832,13 @@ n = 0, Ea = (-131, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42781,50 +39846,50 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42832,18 +39897,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42851,42 +39911,42 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42894,18 +39954,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42913,46 +39968,46 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42960,18 +40015,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -42979,52 +40029,52 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43032,18 +40082,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43051,56 +40096,56 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43108,18 +40153,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -EDELSON AND ALLARA, 1980 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43127,59 +40167,58 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1000000000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BALDWIN, BENNETT, AND WALKER, -JCS FARADAY I, 76, 2396 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43187,42 +40226,42 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43230,19 +40269,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA, D. L. AND SHAW, R., -J. PHYS. CHEM. REF. DATA 9, 523 (1980) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43250,54 +40283,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43305,18 +40338,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -EDELSON AND ALLARA, 1980 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43324,50 +40352,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43375,18 +40403,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -EDELSON AND ALLARA, 1980 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43394,58 +40417,58 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43453,18 +40476,13 @@ n = 0, Ea = (-1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3O2+CH3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43472,64 +40490,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43537,18 +40555,13 @@ n = 0, Ea = (-1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3O2+CH3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43556,64 +40569,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43621,18 +40634,13 @@ n = 0, Ea = (-1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3O2+CH3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43640,38 +40648,38 @@ reactant1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43679,18 +40687,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43698,38 +40701,38 @@ reactant1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43737,18 +40740,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43756,47 +40754,48 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5.7e+36, 's^-1'), n=-6.27, Ea=(112353, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.7e+36, 's^-1'), + n = -6.27, + Ea = (112353, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43804,47 +40803,48 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5.3e+44, 's^-1'), n=-8.62, Ea=(123608, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.3e+44, 's^-1'), + n = -8.62, + Ea = (123608, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43852,34 +40852,34 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43887,17 +40887,13 @@ n = 0, Ea = (94700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43905,40 +40901,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43946,17 +40942,13 @@ n = 2.53, Ea = (12240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -43964,53 +40956,54 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(665000, 'cm^3/(mol*s)'), n=2.53, Ea=(9240, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (665000, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (9240, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44018,40 +41011,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44059,17 +41052,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44077,40 +41066,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44118,17 +41107,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44136,40 +41121,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44177,17 +41162,13 @@ n = 1.9, Ea = (3740, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44195,40 +41176,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44236,17 +41217,13 @@ n = 1.9, Ea = (3740, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44254,40 +41231,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -44295,17 +41272,13 @@ n = 1.45, Ea = (-860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44313,40 +41286,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -44354,17 +41327,13 @@ n = 1.45, Ea = (-860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44372,55 +41341,56 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6200000.0, 'cm^3/(mol*s)'), n=2, Ea=(3430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44428,55 +41398,56 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3100000.0, 'cm^3/(mol*s)'), n=2, Ea=(430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44484,44 +41455,44 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H6O25 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {2,S} {3,D} {11,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44529,17 +41500,13 @@ n = 0, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44547,44 +41514,44 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3CHOCH2 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 O 0 {3,S} {5,S} -5 C 0 {3,S} {4,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44592,17 +41559,13 @@ n = 0, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44610,46 +41573,46 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44657,17 +41620,13 @@ n = 0, Ea = (22800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44675,46 +41634,46 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44722,17 +41681,13 @@ n = 0, Ea = (19800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44740,48 +41695,48 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44789,17 +41744,13 @@ n = 0, Ea = (22800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44807,48 +41758,48 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44856,17 +41807,13 @@ n = 0, Ea = (19800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44874,50 +41821,50 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44925,17 +41872,13 @@ n = 0, Ea = (22500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44943,50 +41886,50 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44994,17 +41937,13 @@ n = 0, Ea = (19500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45012,54 +41951,54 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45067,17 +42006,13 @@ n = 0, Ea = (22500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45085,54 +42020,54 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45140,17 +42075,13 @@ n = 0, Ea = (19500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45158,45 +42089,42 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+67, 's^-1'), n=-16.89, Ea=(59100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+67, 's^-1'), + n = -16.89, + Ea = (59100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C4H6+C2H3 = C6H6+H2+H 5.62E+11 0.0 3240. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45204,38 +42132,38 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -45243,17 +42171,13 @@ n = -3.35, Ea = (17423, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45261,38 +42185,38 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45300,17 +42224,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45318,40 +42238,40 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45359,17 +42279,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45377,42 +42293,42 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -45420,17 +42336,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45438,46 +42350,46 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45485,17 +42397,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45503,44 +42411,44 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45548,17 +42456,13 @@ n = 0, Ea = (-596, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45566,42 +42470,42 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45609,17 +42513,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45627,40 +42527,40 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -45668,17 +42568,13 @@ n = 0.29, Ea = (11, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45686,40 +42582,40 @@ reactant1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45727,17 +42623,13 @@ n = -1.39, Ea = (1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45745,38 +42637,38 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45784,23 +42676,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C4H5-N+C2H2 = C6H6+H 1.60E+16 -1.33 5400. -C4H5-N+C2H3 = C6H6+H2 1.84E-13 7.07 -3611. -C4H5-N+C4H4 = C6H5C2H3+H 3.160E+11 0.0 600. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45808,38 +42690,38 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45847,17 +42729,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45865,40 +42743,40 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -45906,17 +42784,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45924,42 +42798,42 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -45967,17 +42841,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -45985,42 +42855,42 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46028,17 +42898,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46046,46 +42912,46 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46093,17 +42959,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46111,44 +42973,44 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46156,17 +43018,13 @@ n = 0, Ea = (-596, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46174,40 +43032,40 @@ reactant1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46215,17 +43073,13 @@ n = 0, Ea = (2500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46233,45 +43087,42 @@ reactant1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+67, 's^-1'), n=-16.89, Ea=(59100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+67, 's^-1'), + n = -16.89, + Ea = (59100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C4H5-I+C4H4 = C6H5C2H3+H 5.000E+14 0.0 25000. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46279,38 +43130,38 @@ reactant1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -46318,17 +43169,13 @@ n = -3.35, Ea = (17423, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46336,46 +43183,46 @@ reactant1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product3 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -46383,17 +43230,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46401,40 +43244,40 @@ reactant1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -46442,17 +43285,13 @@ n = 0, Ea = (2500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46460,34 +43299,34 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -46495,23 +43334,13 @@ n = 0, Ea = (92600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C4H5-2+C2H2 = C6H6+H 5.00E+14 0.00 25000.0//ESTIMATED -C4H5-2+C2H4 = C5H6+CH3 5.00E+14 0.000 25000.0//ESTIMATED -C4H5-2+C4H4 = C6H5C2H3+H 5.00E+14 0.0 25000. //ESTIMATED -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46519,40 +43348,40 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -46560,17 +43389,13 @@ n = 0, Ea = (4000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46578,53 +43403,54 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46632,40 +43458,40 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46673,17 +43499,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46691,40 +43513,40 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46732,17 +43554,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46750,46 +43568,46 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46797,17 +43615,13 @@ n = 0, Ea = (18500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46815,40 +43629,40 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46856,17 +43670,13 @@ n = 1.65, Ea = (327, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46874,40 +43684,40 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -46915,17 +43725,13 @@ n = 0.7, Ea = (5880, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46933,55 +43739,56 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3100000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46989,43 +43796,44 @@ reactant1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(30000000000000.0, 's^-1'), n=0, Ea=(65000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (30000000000000.0, 's^-1'), + n = 0, + Ea = (65000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47033,43 +43841,44 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(30000000000000.0, 's^-1'), n=0, Ea=(65000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (30000000000000.0, 's^-1'), + n = 0, + Ea = (65000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47077,43 +43886,44 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, product1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(30000000000000.0, 's^-1'), n=0, Ea=(67000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (30000000000000.0, 's^-1'), + n = 0, + Ea = (67000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47121,40 +43931,40 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -47162,17 +43972,13 @@ n = 0, Ea = (4000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47180,53 +43986,54 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(340000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (340000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47234,53 +44041,54 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(260000, 'cm^3/(mol*s)'), n=2.5, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (260000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47288,34 +44096,34 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -47323,17 +44131,13 @@ n = 0, Ea = (87300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47341,46 +44145,46 @@ reactant1 = """ C4H6-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H5-2 -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -47388,17 +44192,13 @@ n = 0, Ea = (18500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47406,32 +44206,32 @@ reactant1 = """ C2H3CHOCH2 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 O 0 {3,S} {5,S} -5 C 0 {3,S} {4,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H6O23 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {5,S} {11,S} +5 O 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -47439,17 +44239,13 @@ n = 0, Ea = (50600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47457,45 +44253,46 @@ reactant1 = """ C4H6O23 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {5,S} {11,S} +5 O 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19500000000000.0, 's^-1'), n=0, Ea=(49400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19500000000000.0, 's^-1'), + n = 0, + Ea = (49400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47503,36 +44300,36 @@ reactant1 = """ C4H6O23 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {5,S} {11,S} +5 O 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -47540,17 +44337,13 @@ n = 0, Ea = (69300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47558,49 +44351,50 @@ reactant1 = """ C4H6O23 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {5,S} {11,S} +5 O 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C2H4O1-2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(75800, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (75800, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47608,49 +44402,50 @@ reactant1 = """ C4H6O25 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {2,S} {3,D} {11,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product1 = """ C4H4O -1 C 0 {2,T} {6,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,D} {8,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5300000000000.0, 's^-1'), n=0, Ea=(48500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5300000000000.0, 's^-1'), + n = 0, + Ea = (48500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47658,32 +44453,32 @@ reactant1 = """ C4H4O -1 C 0 {2,T} {6,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,D} {8,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -47691,17 +44486,13 @@ n = 0, Ea = (77500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47709,32 +44500,32 @@ reactant1 = """ C4H4O -1 C 0 {2,T} {6,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,D} {8,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -47742,17 +44533,13 @@ n = 0, Ea = (77500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47760,36 +44547,36 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -47797,17 +44584,13 @@ n = 0, Ea = (69000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47815,55 +44598,56 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47871,55 +44655,56 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47927,42 +44712,42 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -47970,17 +44755,13 @@ n = -2.39, Ea = (11180, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -47988,42 +44769,42 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48031,17 +44812,13 @@ n = -2.39, Ea = (11180, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48049,61 +44826,62 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.1, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.1, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48111,61 +44889,62 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48173,63 +44952,64 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(4682, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.21, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (4682, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48237,63 +45017,64 @@ reactant1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.11, 'cm^3/(mol*s)'), n=3.5, Ea=(4682, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.11, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (4682, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48301,34 +45082,34 @@ reactant1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -48336,17 +45117,13 @@ n = 0, Ea = (30000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48354,36 +45131,36 @@ reactant1 = """ CH3CHCHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48391,17 +45168,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48409,34 +45182,34 @@ reactant1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -48444,17 +45217,13 @@ n = 0, Ea = (25000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48462,36 +45231,36 @@ reactant1 = """ CH2CHCHCHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,S} {7,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {4,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCHCHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48499,17 +45268,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48517,32 +45282,32 @@ reactant1 = """ C6H2 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {8,S} -7 H 0 {1,S} -8 H 0 {6,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {7,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {5,S} +8 H 0 0 {6,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48550,17 +45315,13 @@ n = -4.92, Ea = (10800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48568,38 +45329,38 @@ reactant1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48607,17 +45368,13 @@ n = -2.55, Ea = (10780, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48625,34 +45382,34 @@ reactant1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48660,17 +45417,13 @@ n = -9.01, Ea = (12120, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48678,38 +45431,38 @@ reactant1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C6H2 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {8,S} -7 H 0 {1,S} -8 H 0 {6,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {7,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {5,S} +8 H 0 0 {6,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48717,17 +45470,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48735,40 +45484,40 @@ reactant1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C6H2 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {8,S} -7 H 0 {1,S} -8 H 0 {6,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {7,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {5,S} +8 H 0 0 {6,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48776,17 +45525,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48794,44 +45539,44 @@ reactant1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product3 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -48840,17 +45585,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48858,40 +45599,40 @@ reactant1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C-C6H4 -1 C 0 {2,S} {6,T} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 C 0 {4,D} {6,S} {10,S} -6 C 0 {1,T} {5,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {1,D} {5,S} {9,S} +4 C 0 0 {2,D} {6,S} {10,S} +5 C 0 0 {3,S} {6,T} +6 C 0 0 {4,S} {5,T} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -48899,21 +45640,13 @@ n = -11.7, Ea = (34500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -L-C6H4+H = C6H5 1.70E+78 -19.72 31400. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48921,40 +45654,40 @@ reactant1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -48962,17 +45695,13 @@ n = 2.53, Ea = (9240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -48980,55 +45709,56 @@ reactant1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3100000.0, 'cm^3/(mol*s)'), n=2, Ea=(430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49036,32 +45766,32 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-N -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49069,21 +45799,13 @@ n = -11.92, Ea = (16500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C-C6H4+H = C6H5 2.40E+60 -13.66 29500. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49091,32 +45813,32 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H5-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49124,17 +45846,13 @@ n = -11.92, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49142,36 +45860,36 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49179,17 +45897,13 @@ n = 2.53, Ea = (12240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49197,49 +45911,50 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(333000, 'cm^3/(mol*s)'), n=2.53, Ea=(9240, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (333000, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (9240, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49247,38 +45962,38 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49286,17 +46001,13 @@ n = 2, Ea = (3430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49304,51 +46015,52 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15500000.0, 'cm^3/(mol*s)'), n=2, Ea=(430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15500000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49356,36 +46068,36 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49393,17 +46105,13 @@ n = 1.45, Ea = (-860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49411,40 +46119,40 @@ reactant1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -49452,17 +46160,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49470,37 +46174,38 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.1e+43, 's^-1'), n=-9.49, Ea=(53000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.1e+43, 's^-1'), + n = -9.49, + Ea = (53000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49508,34 +46213,34 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -49543,17 +46248,13 @@ n = -1.67, Ea = (10800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49561,34 +46262,34 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49596,17 +46297,13 @@ n = -3.34, Ea = (10014, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49614,30 +46311,30 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49645,17 +46342,13 @@ n = -10.26, Ea = (13070, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49663,34 +46356,34 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49698,17 +46391,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49716,36 +46405,36 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49753,17 +46442,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49771,40 +46456,40 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ L-C6H4 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {10,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {8,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {10,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -49812,17 +46497,13 @@ n = -0.56, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49830,40 +46511,40 @@ reactant1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C-C6H4 -1 C 0 {2,S} {6,T} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 C 0 {4,D} {6,S} {10,S} -6 C 0 {1,T} {5,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {1,D} {5,S} {9,S} +4 C 0 0 {2,D} {6,S} {10,S} +5 C 0 0 {3,S} {6,T} +6 C 0 0 {4,S} {5,T} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -49871,21 +46552,13 @@ n = -10.01, Ea = (30100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -LASKIN ET AL. IJCK 32 589-614 2000 -C4H3-N+C2H2 = C6H5 9.60E+70 -17.77 31300. -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49893,34 +46566,34 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49928,17 +46601,13 @@ n = -2.55, Ea = (10780, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49946,30 +46615,30 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -49977,17 +46646,13 @@ n = -9.01, Ea = (12120, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49995,34 +46660,34 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50030,17 +46695,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50048,36 +46709,36 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50085,17 +46746,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50103,49 +46760,50 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(7.86e+16, 'cm^3/(mol*s)'), n=-1.8, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7.86e+16, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50153,38 +46811,38 @@ reactant1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50192,17 +46850,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50210,28 +46864,28 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H3-N -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} {6,S} -4 C 0 {2,T} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50239,21 +46893,13 @@ n = -8.72, Ea = (15300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) -////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// -C4H3-I+CH3 = C5H6 1.0E+12 0.0 0.0 -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50261,28 +46907,28 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C4H3-I -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50290,17 +46936,13 @@ n = -4.92, Ea = (10800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50308,32 +46950,32 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -50341,17 +46983,13 @@ n = 0, Ea = (1720, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50359,34 +46997,34 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2C4O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,D} +3 C 0 0 {2,D} {4,D} +4 C 0 0 {3,D} {7,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {4,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -50394,17 +47032,13 @@ n = 0, Ea = (-410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50412,36 +47046,36 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C6H2 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {8,S} -7 H 0 {1,S} -8 H 0 {6,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {7,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {5,S} +8 H 0 0 {6,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -50449,17 +47083,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50467,32 +47097,32 @@ reactant1 = """ C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} {5,S} -4 C 0 {2,T} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C6H3 -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} {9,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 1 0 {1,D} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 0 {3,T} {9,S} +6 C 0 0 {4,T} {8,S} +7 H 0 0 {1,S} +8 H 0 0 {6,S} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50500,17 +47130,13 @@ n = -7.68, Ea = (7100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50518,34 +47144,34 @@ reactant1 = """ H2C4O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,D} +3 C 0 0 {2,D} {4,D} +4 C 0 0 {3,D} {7,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50553,17 +47179,13 @@ n = 0, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50571,36 +47193,36 @@ reactant1 = """ H2C4O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,D} +3 C 0 0 {2,D} {4,D} +4 C 0 0 {3,D} {7,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50608,17 +47230,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50626,28 +47244,28 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -50655,17 +47273,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50673,30 +47287,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -50704,17 +47318,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50722,30 +47332,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50753,17 +47363,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50771,34 +47377,34 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50806,17 +47412,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50824,52 +47426,52 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50877,17 +47479,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50895,50 +47493,50 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -50946,17 +47544,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50964,50 +47558,50 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51015,17 +47609,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51033,54 +47623,54 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51088,17 +47678,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51106,60 +47692,60 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51167,17 +47753,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51185,56 +47767,56 @@ reactant1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51242,17 +47824,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51260,52 +47838,52 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51313,17 +47891,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51331,50 +47905,50 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51382,17 +47956,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51400,50 +47970,50 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51451,17 +48021,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51469,54 +48035,54 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51524,17 +48090,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51542,60 +48104,60 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51603,17 +48165,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51621,56 +48179,56 @@ reactant1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51678,17 +48236,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51696,52 +48250,52 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51749,17 +48303,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51767,50 +48317,50 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51818,17 +48368,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51836,50 +48382,50 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51887,17 +48433,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51905,54 +48447,54 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -51960,17 +48502,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51978,60 +48516,60 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52039,17 +48577,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52057,56 +48591,56 @@ reactant1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52114,17 +48648,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52132,52 +48662,52 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52185,17 +48715,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52203,50 +48729,50 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52254,17 +48780,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52272,50 +48794,50 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52323,17 +48845,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52341,54 +48859,54 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52396,17 +48914,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52414,60 +48928,60 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52475,17 +48989,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52493,56 +49003,56 @@ reactant1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52550,17 +49060,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52568,44 +49074,44 @@ reactant1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52613,17 +49119,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52631,44 +49133,44 @@ reactant1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52676,17 +49178,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52694,56 +49192,56 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52751,18 +49249,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52770,62 +49263,62 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -52833,18 +49326,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52852,54 +49340,54 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52907,17 +49395,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -52925,68 +49409,68 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -52994,17 +49478,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53012,68 +49492,68 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53081,17 +49561,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53099,68 +49575,68 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53168,17 +49644,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53186,68 +49658,68 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53255,17 +49727,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53273,82 +49741,82 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53356,17 +49824,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53374,76 +49838,76 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53451,17 +49915,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53469,76 +49929,76 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53546,17 +50006,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53564,70 +50020,70 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53635,17 +50091,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53653,64 +50105,64 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53718,17 +50170,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53736,68 +50184,68 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53805,17 +50253,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53823,58 +50267,58 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53882,18 +50326,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53901,58 +50340,58 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -53960,18 +50399,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53979,52 +50413,52 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54032,18 +50466,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54051,52 +50480,52 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54104,18 +50533,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54123,64 +50547,64 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54188,18 +50612,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54207,64 +50626,64 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54272,18 +50691,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54291,68 +50705,68 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -54360,18 +50774,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54379,68 +50788,68 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -54448,18 +50857,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54467,56 +50871,56 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54524,17 +50928,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54542,62 +50942,62 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54605,17 +51005,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54623,68 +51019,68 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54692,17 +51088,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54710,68 +51102,68 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54779,17 +51171,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54797,74 +51185,74 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54872,17 +51260,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54890,74 +51274,74 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -54965,17 +51349,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54983,64 +51363,64 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55048,17 +51428,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55066,56 +51442,56 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55123,18 +51499,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55142,62 +51513,62 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -55205,18 +51576,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55224,54 +51590,54 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55279,18 +51645,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, JPC REF. DATA, 16:471 (1987) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55298,66 +51659,66 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55365,18 +51726,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55384,66 +51740,66 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55451,18 +51807,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55470,60 +51821,60 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55531,18 +51882,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55550,60 +51896,60 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55611,18 +51957,13 @@ n = 0, Ea = (30430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55630,60 +51971,60 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55691,18 +52032,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55710,60 +52046,60 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55771,18 +52107,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH3OH+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55790,64 +52121,64 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55855,18 +52186,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55874,64 +52200,64 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -55939,18 +52265,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55958,58 +52279,58 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56017,18 +52338,13 @@ n = 0, Ea = (24640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56036,58 +52352,58 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56095,18 +52411,13 @@ n = 0, Ea = (24640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO CH4+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56114,70 +52425,70 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56185,17 +52496,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56203,70 +52510,70 @@ reactant1 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56274,17 +52581,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56292,56 +52595,56 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56349,18 +52652,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO H2O2+CH3O2=HO2+CH3O2H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56368,56 +52666,56 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56425,18 +52723,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO H2O2+CH3O2=HO2+CH3O2H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56444,82 +52737,82 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56527,17 +52820,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56545,82 +52834,82 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56628,17 +52917,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56646,76 +52931,76 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56723,17 +53008,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56741,76 +53022,76 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56818,17 +53099,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56836,70 +53113,70 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56907,17 +53184,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56925,64 +53198,64 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -56990,17 +53263,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57008,68 +53277,68 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57077,17 +53346,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57095,56 +53360,56 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57152,17 +53417,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57170,62 +53431,62 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57233,17 +53494,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57251,68 +53508,68 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57320,17 +53577,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57338,68 +53591,68 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57407,17 +53660,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57425,74 +53674,74 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57500,17 +53749,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57518,74 +53763,74 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57593,17 +53838,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57611,64 +53852,64 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57676,17 +53917,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57694,50 +53931,50 @@ reactant1 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57745,17 +53982,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57763,50 +53996,50 @@ reactant1 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57814,17 +54047,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57832,56 +54061,56 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57889,17 +54118,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57907,56 +54132,56 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -57964,17 +54189,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57982,59 +54203,60 @@ reactant1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58042,46 +54264,46 @@ reactant1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58089,17 +54311,13 @@ n = 0, Ea = (41600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58107,42 +54325,42 @@ reactant1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58150,17 +54368,13 @@ n = 0, Ea = (3457, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58168,42 +54382,42 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58211,17 +54425,13 @@ n = 0, Ea = (9043, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58229,42 +54439,42 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58272,17 +54482,13 @@ n = 0, Ea = (6397, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58290,53 +54496,54 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH1-2 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {5,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(200000000000.0, 's^-1'), n=0, Ea=(26850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (200000000000.0, 's^-1'), + n = 0, + Ea = (26850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58344,53 +54551,54 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH1-3 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 1 {4,S} {6,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25000000000.0, 's^-1'), n=0, Ea=(20850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25000000000.0, 's^-1'), + n = 0, + Ea = (20850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58398,53 +54606,54 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH1-4 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 1 {5,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4688000000.0, 's^-1'), n=0, Ea=(22350, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4688000000.0, 's^-1'), + n = 0, + Ea = (22350, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58452,53 +54661,54 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH2-1 -1 C 1 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(300000000000.0, 's^-1'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (300000000000.0, 's^-1'), + n = 0, + Ea = (29400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58506,53 +54716,54 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH2-3 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(200000000000.0, 's^-1'), n=0, Ea=(26850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (200000000000.0, 's^-1'), + n = 0, + Ea = (26850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58560,53 +54771,54 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8OOH2-4 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(37500000000.0, 's^-1'), n=0, Ea=(24400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (37500000000.0, 's^-1'), + n = 0, + Ea = (24400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58614,57 +54826,58 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.044e+38, 's^-1'), n=-8.11, Ea=(40490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.044e+38, 's^-1'), + n = -8.11, + Ea = (40490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58672,57 +54885,58 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.075e+42, 's^-1'), n=-9.41, Ea=(41490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.075e+42, 's^-1'), + n = -9.41, + Ea = (41490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58730,57 +54944,58 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.044e+38, 's^-1'), n=-8.11, Ea=(40490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.044e+38, 's^-1'), + n = -8.11, + Ea = (40490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58788,44 +55003,44 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H8OOH1-2 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {5,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58833,17 +55048,13 @@ n = 0, Ea = (11000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58851,44 +55062,44 @@ reactant1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H8OOH2-1 -1 C 1 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58896,17 +55107,13 @@ n = 0, Ea = (11750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58914,44 +55121,44 @@ reactant1 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H8OOH2-3 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -58959,17 +55166,13 @@ n = 0, Ea = (11750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -58977,57 +55180,58 @@ reactant1 = """ C4H8OOH1-2 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {5,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59035,57 +55239,58 @@ reactant1 = """ C4H8OOH1-3 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 1 {4,S} {6,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59093,57 +55298,58 @@ reactant1 = """ C4H8OOH1-4 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 1 {5,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O1-4 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {1,S} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9375000000.0, 's^-1'), n=0, Ea=(6000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9375000000.0, 's^-1'), + n = 0, + Ea = (6000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59151,57 +55357,58 @@ reactant1 = """ C4H8OOH2-1 -1 C 1 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O1-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59209,57 +55416,58 @@ reactant1 = """ C4H8OOH2-3 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O2-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {5,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59267,57 +55475,58 @@ reactant1 = """ C4H8OOH2-4 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C4H8O1-3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59325,57 +55534,58 @@ reactant1 = """ C4H8OOH1-1 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 1 0 {2,S} {5,S} {14,S} +5 O 0 2 {4,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900000000000000.0, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900000000000000.0, 's^-1'), + n = 0, + Ea = (1500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59383,57 +55593,58 @@ reactant1 = """ C4H8OOH2-2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {3,S} {5,S} +5 O 0 2 {4,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, product1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900000000000000.0, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900000000000000.0, 's^-1'), + n = 0, + Ea = (1500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59441,48 +55652,48 @@ reactant1 = """ C4H8OOH1-3 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 1 {4,S} {6,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59490,17 +55701,13 @@ n = -0.16, Ea = (29900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59508,61 +55715,62 @@ reactant1 = """ C4H8OOH2-4 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product3 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.945e+18, 's^-1'), n=-1.63, Ea=(26790, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.945e+18, 's^-1'), + n = -1.63, + Ea = (26790, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59570,48 +55778,48 @@ reactant1 = """ C4H8OOH1-2 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {5,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH1-2O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {7,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {5,S} {15,S} {16,S} {17,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59619,17 +55827,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59637,48 +55841,48 @@ reactant1 = """ C4H8OOH1-3 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 1 {4,S} {6,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH1-3O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {7,S} {14,S} -6 C 0 {5,S} {15,S} {16,S} {17,S} -7 O 0 {5,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {5,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59686,17 +55890,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59704,48 +55904,48 @@ reactant1 = """ C4H8OOH1-4 -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 1 {5,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH1-4O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {7,S} {16,S} {17,S} -7 O 0 {6,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {10,S} {11,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {6,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {4,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59753,17 +55953,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59771,48 +55967,48 @@ reactant1 = """ C4H8OOH2-1 -1 C 1 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH2-1O2 -1 C 0 {2,S} {7,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {1,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59820,17 +56016,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59838,48 +56030,48 @@ reactant1 = """ C4H8OOH2-3 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH2-3O2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {7,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {3,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {6,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {2,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59887,17 +56079,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59905,48 +56093,48 @@ reactant1 = """ C4H8OOH2-4 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C4H8OOH2-4O2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {7,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -59954,17 +56142,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59972,61 +56156,62 @@ reactant1 = """ C4H8OOH1-2O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {7,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {5,S} {15,S} {16,S} {17,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET12 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {6,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(200000000000.0, 's^-1'), n=0, Ea=(26400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (200000000000.0, 's^-1'), + n = 0, + Ea = (26400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60034,61 +56219,62 @@ reactant1 = """ C4H8OOH1-3O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {7,S} {14,S} -6 C 0 {5,S} {15,S} {16,S} {17,S} -7 O 0 {5,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {5,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET13 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {6,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {3,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25000000000.0, 's^-1'), n=0, Ea=(21400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25000000000.0, 's^-1'), + n = 0, + Ea = (21400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60096,61 +56282,62 @@ reactant1 = """ C4H8OOH1-4O2 -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {7,S} {16,S} {17,S} -7 O 0 {6,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {10,S} {11,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {6,S} {14,S} {15,S} +5 O 0 2 {3,S} {7,S} +6 O 0 2 {4,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET14 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {6,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,D} {14,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3125000000.0, 's^-1'), n=0, Ea=(19350, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3125000000.0, 's^-1'), + n = 0, + Ea = (19350, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60158,61 +56345,62 @@ reactant1 = """ C4H8OOH2-1O2 -1 C 0 {2,S} {7,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {1,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET21 -1 C 0 {2,S} {6,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {1,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {2,S} {14,D} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(23850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (23850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60220,61 +56408,62 @@ reactant1 = """ C4H8OOH2-3O2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {7,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {3,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {6,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {2,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET23 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {6,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {3,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {14,D} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(23850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (23850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60282,61 +56471,62 @@ reactant1 = """ C4H8OOH2-4O2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {7,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ NC4KET24 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {6,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {14,D} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12500000000.0, 's^-1'), n=0, Ea=(17850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12500000000.0, 's^-1'), + n = 0, + Ea = (17850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60344,61 +56534,62 @@ reactant1 = """ NC4KET12 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {6,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.05e+16, 's^-1'), + n = 0, + Ea = (41600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60406,61 +56597,62 @@ reactant1 = """ NC4KET13 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {6,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {3,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.05e+16, 's^-1'), + n = 0, + Ea = (41600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60468,61 +56660,62 @@ reactant1 = """ NC4KET14 -1 C 0 {2,S} {5,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {6,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,D} {14,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ CH2CH2CHO -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {1,S} {6,D} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {3,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60530,61 +56723,62 @@ reactant1 = """ NC4KET21 -1 C 0 {2,S} {6,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {1,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {2,S} {14,D} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60592,61 +56786,62 @@ reactant1 = """ NC4KET23 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {6,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {3,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {14,D} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.05e+16, 's^-1'), + n = 0, + Ea = (41600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60654,61 +56849,62 @@ reactant1 = """ NC4KET24 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {6,S} {13,S} {14,S} -5 O 0 {2,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {14,D} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 H 0 0 {6,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60716,48 +56912,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -60765,17 +56961,13 @@ n = 0.97, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60783,48 +56975,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -60832,17 +57024,13 @@ n = 0, Ea = (-228, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60850,48 +57038,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -60899,17 +57087,13 @@ n = 0, Ea = (1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60917,63 +57101,64 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23800, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60981,50 +57166,50 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61032,17 +57217,13 @@ n = 0, Ea = (8698, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61050,63 +57231,64 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(14690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23800, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (14690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61114,46 +57296,46 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61161,17 +57343,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61179,46 +57357,46 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61226,17 +57404,13 @@ n = 0, Ea = (3400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61244,46 +57418,46 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61291,17 +57465,13 @@ n = 0, Ea = (5962, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61309,59 +57479,60 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9160000.0, 'cm^3/(mol*s)'), n=2, Ea=(7700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9160000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (7700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61369,59 +57540,60 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4460000.0, 'cm^3/(mol*s)'), n=2, Ea=(3200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4460000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61429,46 +57601,46 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61476,17 +57648,13 @@ n = 0, Ea = (6357, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61494,48 +57662,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61543,17 +57711,13 @@ n = 0, Ea = (51310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61561,48 +57725,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61610,17 +57774,13 @@ n = 0, Ea = (41970, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61628,48 +57788,48 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61677,17 +57837,13 @@ n = 0, Ea = (49150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61695,65 +57851,66 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(31.9, 'cm^3/(mol*s)'), n=3.17, Ea=(7172, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (31.9, 'cm^3/(mol*s)'), + n = 3.17, + Ea = (7172, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61761,65 +57918,66 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.74, 'cm^3/(mol*s)'), n=3.46, Ea=(3680, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.74, 'cm^3/(mol*s)'), + n = 3.46, + Ea = (3680, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61827,52 +57985,52 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61880,17 +58038,13 @@ n = 0, Ea = (9630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61898,54 +58052,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -61953,17 +58107,13 @@ n = 0, Ea = (6460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61971,54 +58121,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62026,17 +58176,13 @@ n = 0, Ea = (2771, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62044,54 +58190,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62099,17 +58245,13 @@ n = 0, Ea = (4660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62117,56 +58259,56 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62174,17 +58316,13 @@ n = 0, Ea = (19380, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62192,56 +58330,56 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62249,17 +58387,13 @@ n = 0, Ea = (15250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62267,56 +58401,56 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62324,17 +58458,13 @@ n = 0, Ea = (17580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62342,54 +58472,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62397,17 +58527,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62415,54 +58541,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62470,17 +58596,13 @@ n = 0, Ea = (3400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62488,54 +58610,54 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62543,17 +58665,13 @@ n = 0, Ea = (4278, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62561,58 +58679,58 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62620,17 +58738,13 @@ n = 0, Ea = (13400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62638,58 +58752,58 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62697,17 +58811,13 @@ n = 0, Ea = (8600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62715,58 +58825,58 @@ reactant1 = """ C2H5COCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62774,17 +58884,13 @@ n = 0, Ea = (11600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62792,42 +58898,42 @@ reactant1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHOOCOCH3 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,D} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 O 1 2 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62835,17 +58941,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62853,51 +58955,52 @@ reactant1 = """ CH3CHOOCOCH3 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,D} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 O 1 2 {5,S} """, product1 = """ CH2CHOOHCOCH3 -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 C 1 0 {1,S} {12,S} {13,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8900000000000.0, 's^-1'), n=0, Ea=(29700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8900000000000.0, 's^-1'), + n = 0, + Ea = (29700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62905,42 +59008,42 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHOOHCOCH3 -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 C 1 0 {1,S} {12,S} {13,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62948,17 +59051,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62966,32 +59065,32 @@ reactant1 = """ CH2CH2CHO -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {1,S} {6,D} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {3,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -62999,17 +59098,13 @@ n = -0.52, Ea = (24590, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63017,38 +59112,38 @@ reactant1 = """ CH2CH2COCH3 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 C 1 0 {1,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -63056,17 +59151,13 @@ n = 0, Ea = (18000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63074,38 +59165,38 @@ reactant1 = """ C2H5COCH2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 1 {3,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 C 1 0 {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63113,17 +59204,13 @@ n = 0, Ea = (35000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63131,38 +59218,38 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63170,18 +59257,13 @@ n = 0, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H6CHO + X --> PRODUCTS + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63189,38 +59271,38 @@ reactant1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCOCH3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63228,18 +59310,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H6CHO + X --> PRODUCTS + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63247,62 +59324,62 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37560, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (120000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (37560, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63310,48 +59387,48 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63359,18 +59436,13 @@ n = 1.8, Ea = (-1300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63378,46 +59450,46 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63425,18 +59497,13 @@ n = 1.12, Ea = (2320, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63444,46 +59511,46 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63491,18 +59558,13 @@ n = 0, Ea = (1868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63510,64 +59572,64 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40900, 'cm^3/(mol*s)'), n=2.5, Ea=(10200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40900, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63575,52 +59637,52 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63628,18 +59690,13 @@ n = 4.62, Ea = (3210, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63647,54 +59704,54 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63702,18 +59759,13 @@ n = 0, Ea = (3300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63721,70 +59773,70 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40900, 'cm^3/(mol*s)'), n=2.5, Ea=(10200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40900, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63792,48 +59844,48 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6CHO-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {2,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63841,18 +59893,13 @@ n = 0.97, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63860,48 +59907,48 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6CHO-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 C 0 0 {1,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -63909,18 +59956,13 @@ n = 1.61, Ea = (-35, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63928,62 +59970,62 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H6CHO-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(552, 'cm^3/(mol*s)'), n=3.12, Ea=(-1176, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (552, 'cm^3/(mol*s)'), + n = 3.12, + Ea = (-1176, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63991,64 +60033,64 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6CHO-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {2,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(23790, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23790, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64056,64 +60098,64 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6CHO-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 C 0 0 {1,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9640, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64121,50 +60163,50 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6CHO-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64172,18 +60214,13 @@ n = 0.05, Ea = (17880, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64191,70 +60228,70 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H6CHO-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {2,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(23790, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23790, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64262,70 +60299,70 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H6CHO-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 C 0 0 {1,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9640, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64333,56 +60370,56 @@ reactant1 = """ NC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ C3H6CHO-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64390,18 +60427,13 @@ n = 0.05, Ea = (17880, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64409,51 +60441,52 @@ reactant1 = """ NC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(9600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (9600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64461,51 +60494,52 @@ reactant1 = """ C3H6CHO-1 -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {2,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(740000000000.0, 's^-1'), n=0, Ea=(21970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (740000000000.0, 's^-1'), + n = 0, + Ea = (21970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64513,38 +60547,38 @@ reactant1 = """ C2H5CHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6CHO-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64552,18 +60586,13 @@ n = 0, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64571,38 +60600,38 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H6CHO-3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64610,18 +60639,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64629,38 +60653,38 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6CHO-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 C 0 0 {1,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64668,18 +60692,13 @@ n = 0, Ea = (2900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64687,38 +60706,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C3H6CHO-2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 C 0 0 {1,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64726,18 +60745,13 @@ n = 0, Ea = (6000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64745,44 +60759,44 @@ reactant1 = """ C2H5CHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -64790,18 +60804,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64809,42 +60818,42 @@ reactant1 = """ C2H5CHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -64852,18 +60861,13 @@ n = 0, Ea = (1459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64871,42 +60875,42 @@ reactant1 = """ C2H5CHCO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -64914,18 +60918,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64933,44 +60932,44 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -64978,18 +60977,13 @@ n = 0.76, Ea = (-340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH ACETALDEHYDE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64997,34 +60991,34 @@ reactant1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -65032,18 +61026,13 @@ n = 0, Ea = (23000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65051,46 +61040,46 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65098,18 +61087,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65117,48 +61101,48 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65166,18 +61150,13 @@ n = 0, Ea = (8700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65185,42 +61164,42 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65228,18 +61207,13 @@ n = 0, Ea = (1389, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65247,44 +61221,44 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65292,18 +61266,13 @@ n = 0, Ea = (37600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65311,42 +61280,42 @@ reactant1 = """ SC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {1,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65354,18 +61323,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65373,44 +61337,44 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -65418,18 +61382,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65437,48 +61396,48 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65486,18 +61445,13 @@ n = 0, Ea = (1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65505,50 +61459,50 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65556,18 +61510,13 @@ n = 0, Ea = (7949, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65575,50 +61524,50 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65626,18 +61575,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65645,56 +61589,56 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product3 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65702,18 +61646,13 @@ n = 0, Ea = (17050, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65721,56 +61660,56 @@ reactant1 = """ C2H3COCH3 -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65778,18 +61717,13 @@ n = 0, Ea = (17580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65797,57 +61731,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(2.51e+98, 's^-1'), n=-23.81, Ea=(145300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.51e+98, 's^-1'), + n = -23.81, + Ea = (145300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHLSCHLAEGER ET AL. -J. PHYS. CHEM. A 2004, 108:4247-4253 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65855,57 +61788,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(9.85e+95, 's^-1'), n=-23.11, Ea=(147600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.85e+95, 's^-1'), + n = -23.11, + Ea = (147600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHLSCHLAEGER ET AL. -J. PHYS. CHEM. A 2004, 108:4247-4253 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65913,48 +61845,48 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -65962,20 +61894,13 @@ n = 2.54, Ea = (6756, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG 90 -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE -J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65983,64 +61908,62 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(602000, 'cm^3/(mol*s)'), n=2.4, Ea=(2583, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (602000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (2583, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG 90 -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE -J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66048,70 +61971,68 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.36, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.36, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7154, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG 90 -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE -J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66119,70 +62040,68 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.46, Ea=(4598, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.904, 'cm^3/(mol*s)'), + n = 3.46, + Ea = (4598, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG 90 -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE -J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66190,50 +62109,50 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66241,19 +62160,13 @@ n = 0.51, Ea = (63, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TULLY, F.P., GOLDSMITH, J.E.M., AND DROEGE, A.T., -J. PHYS. CHEM., 90, 5932 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66261,50 +62174,50 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66312,19 +62225,13 @@ n = 1.53, Ea = (776, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TULLY, F.P., GOLDSMITH, J.E.M., AND DROEGE, A.T., -J. PHYS. CHEM., 90, 5932 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66332,60 +62239,60 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66393,18 +62300,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ALLARA AND SHAW ANALOG. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66412,60 +62314,60 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66473,18 +62375,13 @@ n = 0, Ea = (7900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM ISOBUTYL RATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66492,66 +62389,66 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(121500, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (121500, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66559,66 +62456,66 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.5, Ea=(12260, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12260, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66626,63 +62523,62 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(196800, 'cm^3/(mol*s)'), n=2.4, Ea=(1150, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (196800, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO TSANG 90 AND COHEN DATA -ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66690,48 +62586,48 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66739,19 +62635,13 @@ n = 2.03, Ea = (5136, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FIT TO TSANG 90 AND COHEN DATA -ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66759,56 +62649,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66816,18 +62706,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+CH3O + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66835,56 +62720,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66892,17 +62777,13 @@ n = 0, Ea = (2800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66910,50 +62791,50 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -66961,17 +62842,13 @@ n = 0, Ea = (46000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66979,50 +62856,50 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67030,17 +62907,13 @@ n = 0, Ea = (41350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67048,71 +62921,72 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(121500, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (121500, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67120,64 +62994,64 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67185,20 +63059,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 1.248E+05 1.99 1.435E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67206,62 +63073,62 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67269,18 +63136,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67288,70 +63150,70 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67359,18 +63221,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67378,70 +63235,70 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67449,18 +63306,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67468,76 +63320,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67545,18 +63397,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67564,76 +63411,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67641,18 +63488,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67660,56 +63502,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67717,17 +63559,13 @@ n = 0, Ea = (20440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67735,56 +63573,56 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67792,17 +63630,13 @@ n = 0, Ea = (16010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67810,76 +63644,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67887,18 +63721,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67906,76 +63735,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -67983,19 +63812,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68003,76 +63826,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68080,18 +63903,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68099,76 +63917,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68176,19 +63994,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68196,72 +64008,72 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.5, Ea=(12260, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12260, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68269,64 +64081,64 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ C2H5O2H -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68334,19 +64146,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68354,62 +64160,62 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ CH3CO3H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68417,19 +64223,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68437,70 +64237,70 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68508,19 +64308,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68528,70 +64322,70 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68599,19 +64393,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68619,76 +64407,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68696,19 +64484,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68716,76 +64498,76 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68793,19 +64575,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68813,72 +64589,72 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product2 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68886,18 +64662,13 @@ n = 0, Ea = (7900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68905,50 +64676,50 @@ reactant1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -68956,17 +64727,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -68974,50 +64741,50 @@ reactant1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69025,17 +64792,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69043,56 +64806,56 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69100,17 +64863,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69118,56 +64877,56 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69175,17 +64934,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69193,53 +64948,54 @@ reactant1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(4.98e+32, 's^-1'), n=-6.23, Ea=(40070, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.98e+32, 's^-1'), + n = -6.23, + Ea = (40070, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69247,53 +65003,54 @@ reactant1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.64e+37, 's^-1'), n=-7.4, Ea=(38670, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.64e+37, 's^-1'), + n = -7.4, + Ea = (38670, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69301,53 +65058,54 @@ reactant1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.65e+46, 's^-1'), n=-9.83, Ea=(55080, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.65e+46, 's^-1'), + n = -9.83, + Ea = (55080, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69355,62 +65113,62 @@ reactant1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e-18, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e-18, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69418,62 +65176,62 @@ reactant1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e-18, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e-18, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69481,68 +65239,68 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69550,17 +65308,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69568,68 +65322,68 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69637,17 +65391,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69655,64 +65405,64 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69720,17 +65470,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69738,74 +65484,74 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69813,17 +65559,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69831,74 +65573,74 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69906,17 +65648,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -69924,74 +65662,74 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -69999,17 +65737,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70017,74 +65751,74 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70092,17 +65826,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70110,70 +65840,70 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70181,17 +65911,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70199,70 +65925,70 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70270,17 +65996,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70288,44 +66010,44 @@ reactant1 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70333,17 +66055,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70351,44 +66069,44 @@ reactant1 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70396,17 +66114,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70414,76 +66128,76 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70491,19 +66205,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70511,76 +66219,76 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70588,19 +66296,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION -SEATTLE, AUGUST, 1988 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70608,76 +66310,76 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70685,18 +66387,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70704,76 +66401,76 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70781,18 +66478,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70800,68 +66492,68 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70869,17 +66561,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70887,68 +66575,68 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -70956,17 +66644,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -70974,64 +66658,64 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71039,17 +66723,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71057,66 +66737,66 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71124,18 +66804,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71143,66 +66818,66 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71210,18 +66885,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H6+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71229,72 +66899,72 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71302,18 +66972,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71321,72 +66986,72 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71394,18 +67059,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71413,72 +67073,72 @@ reactant1 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ PC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71486,18 +67146,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71505,72 +67160,72 @@ reactant1 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ SC4H9O2H -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71578,18 +67233,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71597,66 +67247,66 @@ reactant1 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71664,18 +67314,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71683,66 +67328,66 @@ reactant1 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ NC3H7O2H -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71750,18 +67395,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71769,72 +67409,72 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71842,18 +67482,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71861,72 +67496,72 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -71934,18 +67569,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71953,72 +67583,72 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72026,18 +67656,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72045,72 +67670,72 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H8-2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72118,18 +67743,13 @@ n = 0, Ea = (14900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72137,52 +67757,52 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72190,18 +67810,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72209,50 +67824,50 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72260,18 +67875,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72279,50 +67889,50 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72330,18 +67940,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72349,54 +67954,54 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72404,18 +68009,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72423,60 +68023,60 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72484,18 +68084,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72503,56 +68098,56 @@ reactant1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product3 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72560,18 +68155,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72579,60 +68169,60 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72640,19 +68230,13 @@ n = 0, Ea = (17110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C2H4+HO2=C2H4O+OH. -25 PERCENT OF BALDWIN ET AL (1986) RATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72660,58 +68244,58 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72719,18 +68303,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72738,52 +68317,52 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72791,18 +68370,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72810,64 +68384,64 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72875,18 +68449,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72894,70 +68463,70 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72965,18 +68534,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72984,70 +68548,70 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73055,18 +68619,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73074,60 +68633,60 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73135,18 +68694,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73154,66 +68708,66 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73221,18 +68775,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73240,66 +68789,66 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73307,18 +68856,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73326,62 +68870,62 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73389,18 +68933,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73408,62 +68947,62 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73471,18 +69010,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73490,64 +69024,64 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73555,18 +69089,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73574,64 +69103,64 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H3CO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73639,18 +69168,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73658,68 +69182,68 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73727,18 +69251,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73746,68 +69265,68 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -73815,18 +69334,13 @@ n = 0, Ea = (13600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) -HALF OF CH2O+HO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73834,54 +69348,54 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73889,17 +69403,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73907,54 +69417,54 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -73962,17 +69472,13 @@ n = 0, Ea = (-3275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -73980,56 +69486,56 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74037,17 +69543,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74055,56 +69557,56 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74112,17 +69614,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 156: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74130,56 +69628,56 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74187,18 +69685,13 @@ n = 0, Ea = (9000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74206,56 +69699,56 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74263,18 +69756,13 @@ n = 0, Ea = (9000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74282,64 +69770,64 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74347,17 +69835,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74365,64 +69849,64 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74430,17 +69914,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74448,70 +69928,70 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74519,17 +69999,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74537,70 +70013,70 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74608,17 +70084,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74626,68 +70098,68 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74695,17 +70167,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74713,68 +70181,68 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3CO3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74782,17 +70250,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74800,82 +70264,82 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74883,17 +70347,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -74901,82 +70361,82 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -74984,17 +70444,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75002,82 +70458,82 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75085,17 +70541,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75103,82 +70555,82 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75186,17 +70638,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75204,82 +70652,82 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75287,17 +70735,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75305,82 +70749,82 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75388,17 +70832,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75406,82 +70846,82 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9O2 -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75489,17 +70929,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75507,76 +70943,76 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75584,17 +71020,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75602,76 +71034,76 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75679,17 +71111,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75697,76 +71125,76 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75774,17 +71202,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75792,76 +71216,76 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75869,17 +71293,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75887,58 +71307,58 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -75946,17 +71366,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -75964,58 +71380,58 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76023,17 +71439,13 @@ n = -1.61, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76041,56 +71453,56 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76098,17 +71510,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76116,62 +71524,62 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76179,17 +71587,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76197,68 +71601,68 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76266,17 +71670,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76284,68 +71684,68 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76353,17 +71753,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76371,74 +71767,74 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76446,17 +71842,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76464,74 +71856,74 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76539,17 +71931,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76557,74 +71945,74 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76632,17 +72020,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76650,74 +72034,74 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76725,17 +72109,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76743,64 +72123,64 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76808,17 +72188,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76826,70 +72202,70 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76897,17 +72273,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76915,70 +72287,70 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -76986,17 +72358,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77004,56 +72372,56 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77061,17 +72429,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77079,62 +72443,62 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77142,17 +72506,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77160,68 +72520,68 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77229,17 +72589,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77247,68 +72603,68 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ NC3H7O -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77316,17 +72672,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77334,74 +72686,74 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ PC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ PC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77409,17 +72761,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77427,74 +72775,74 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ SC4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ SC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77502,17 +72850,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77520,74 +72864,74 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H9 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77595,17 +72939,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77613,74 +72953,74 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77688,17 +73028,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77706,64 +73042,64 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C3H5O -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77771,17 +73107,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77789,70 +73121,70 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C4H71-3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ C4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77860,17 +73192,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77878,70 +73206,70 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -77949,17 +73277,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -77967,60 +73291,60 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78028,18 +73352,13 @@ n = 0, Ea = (6000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78047,58 +73366,58 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78106,18 +73425,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78125,52 +73439,52 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78178,18 +73492,13 @@ n = 0, Ea = (26030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78197,64 +73506,64 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78262,18 +73571,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78281,70 +73585,70 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78352,18 +73656,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78371,70 +73670,70 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78442,18 +73741,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78461,60 +73755,60 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78522,18 +73816,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78541,66 +73830,66 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ PC2H4OH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78608,18 +73897,13 @@ n = 0, Ea = (19360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78627,66 +73911,66 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, reactant2 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product2 = """ SC2H4OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78694,18 +73978,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78713,59 +73992,60 @@ reactant1 = """ IC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78773,46 +74053,46 @@ reactant1 = """ TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78820,17 +74100,13 @@ n = 0, Ea = (42540, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78838,52 +74114,52 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78891,18 +74167,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78910,50 +74181,50 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78961,18 +74232,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -78980,54 +74246,54 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79035,18 +74301,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79054,48 +74315,48 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79103,18 +74364,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79122,48 +74378,48 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79171,18 +74427,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79190,42 +74441,42 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -79233,17 +74484,13 @@ n = 0, Ea = (21500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79251,42 +74498,42 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79294,17 +74541,13 @@ n = 0, Ea = (17500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79312,42 +74555,42 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79355,17 +74598,13 @@ n = 0, Ea = (11900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79373,50 +74612,50 @@ reactant1 = """ IC4H9O -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79424,18 +74663,13 @@ n = 0, Ea = (1660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79443,50 +74677,50 @@ reactant1 = """ TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79494,18 +74728,13 @@ n = 0, Ea = (4700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79513,49 +74742,50 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41800000000000.0, 's^-1'), n=0, Ea=(52720, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41800000000000.0, 's^-1'), + n = 0, + Ea = (52720, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79563,48 +74793,48 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79612,17 +74842,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79630,46 +74856,46 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79677,17 +74903,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79695,50 +74917,50 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79746,17 +74968,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79764,56 +74982,56 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79821,17 +75039,13 @@ n = 0, Ea = (19000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79839,52 +75053,52 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79892,17 +75106,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79910,46 +75120,46 @@ reactant1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -79957,17 +75167,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -79975,40 +75181,40 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80016,17 +75222,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80034,40 +75236,40 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80075,19 +75277,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80095,50 +75291,50 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80146,17 +75342,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80164,50 +75356,50 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80215,19 +75407,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BALDWIN, R.R.; WALKER, R.W. -SYMP. INTL. CPMB. PROC. 1979, 17, 525. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80235,52 +75421,52 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80288,19 +75474,13 @@ n = 0, Ea = (8700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. -J. CHEM. SOC. 1960, 2059 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80308,46 +75488,46 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80355,18 +75535,13 @@ n = 0, Ea = (1389, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80374,48 +75549,48 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80423,19 +75598,13 @@ n = 0, Ea = (37600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BALDWIN, R.R. ET AL. -J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80443,48 +75612,48 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80492,18 +75661,13 @@ n = 0.76, Ea = (-340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80511,48 +75675,48 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80560,18 +75724,13 @@ n = 0, Ea = (-781, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80579,46 +75738,46 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80626,18 +75785,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80645,62 +75799,62 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3120000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3120000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80708,66 +75862,64 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(27400, 'cm^3/(mol*s)'), n=2.55, Ea=(15500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (27400, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 6.388E+05 1.99 1.913E+04 / -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80775,72 +75927,70 @@ reactant1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47600, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47600, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -REV/ 3.330E+04 2.21 3.468E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80848,38 +75998,38 @@ reactant1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ IC3H7CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -80887,20 +76037,13 @@ n = 0, Ea = (4810, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV/ 2.377E+05 2.04 3.742E+03 / -HEALY ET AL C&F, 155: 451 461 (2008) -NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80908,38 +76051,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -80947,18 +76090,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -80966,38 +76104,38 @@ reactant1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H6CHO -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81005,18 +76143,13 @@ n = 0, Ea = (7800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81024,42 +76157,42 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H8OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81067,17 +76200,13 @@ n = 0, Ea = (-960, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81085,46 +76214,46 @@ reactant1 = """ IC4H8OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IO2C4H8OH -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {16,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 O 0 2 {2,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} +16 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81132,17 +76261,13 @@ n = 0, Ea = (-1100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81150,63 +76275,64 @@ reactant1 = """ IO2C4H8OH -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {16,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 O 0 2 {2,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} +16 H 0 0 {6,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12500000000.0, 's^-1'), n=0, Ea=(18900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12500000000.0, 's^-1'), + n = 0, + Ea = (18900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81214,53 +76340,54 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 1 {2,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(24400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (24400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81268,53 +76395,54 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ TC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900000000000.0, 's^-1'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900000000000.0, 's^-1'), + n = 0, + Ea = (29400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81322,53 +76450,54 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H8O2H-T -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(24100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (24100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81376,57 +76505,58 @@ reactant1 = """ IC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.53e+35, 's^-1'), n=-7.22, Ea=(39490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.53e+35, 's^-1'), + n = -7.22, + Ea = (39490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81434,57 +76564,58 @@ reactant1 = """ TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 1 2 {5,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.523e+43, 's^-1'), n=-9.41, Ea=(41490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.523e+43, 's^-1'), + n = -9.41, + Ea = (41490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81492,48 +76623,48 @@ reactant1 = """ IC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 1 {2,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H8OOH-IO2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {12,S} -3 C 0 {2,S} {7,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {3,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {11,S} {12,S} +3 C 0 0 {1,S} {6,S} {9,S} {10,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81541,17 +76672,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81559,48 +76686,48 @@ reactant1 = """ TC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ TC4H8OOH-IO2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 C 0 {2,S} {7,S} {15,S} {16,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {7,S} +6 O 0 2 {2,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81608,17 +76735,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81626,48 +76749,48 @@ reactant1 = """ IC4H8O2H-T -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H8OOH-TO2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {2,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81675,17 +76798,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81693,61 +76812,62 @@ reactant1 = """ IC4H8OOH-IO2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {12,S} -3 C 0 {2,S} {7,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {3,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {11,S} {12,S} +3 C 0 0 {1,S} {6,S} {9,S} {10,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {3,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ IC4KETII -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {11,S} -3 C 0 {2,S} {5,S} {12,S} {13,S} -4 C 0 {2,S} {7,D} {14,S} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {15,S} -7 O 0 {4,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25000000000.0, 's^-1'), n=0, Ea=(21400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25000000000.0, 's^-1'), + n = 0, + Ea = (21400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81755,61 +76875,62 @@ reactant1 = """ IC4H8OOH-TO2 -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {17,S} -7 O 0 {2,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {1,S} {16,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 1 2 {6,S} +17 H 0 0 {7,S} """, product1 = """ IC4KETIT -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {7,D} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 O 0 {4,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(200000000000.0, 's^-1'), n=0, Ea=(26400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (200000000000.0, 's^-1'), + n = 0, + Ea = (26400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81817,61 +76938,62 @@ reactant1 = """ IC4KETII -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {11,S} -3 C 0 {2,S} {5,S} {12,S} {13,S} -4 C 0 {2,S} {7,D} {14,S} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {15,S} -7 O 0 {4,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+16, 's^-1'), + n = 0, + Ea = (42000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81879,48 +77001,48 @@ reactant1 = """ IC4KETIT -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {7,D} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 O 0 {4,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,D} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81928,17 +77050,13 @@ n = 0, Ea = (42540, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -81946,44 +77064,44 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -81991,17 +77109,13 @@ n = 0, Ea = (12620, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82009,44 +77123,44 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H8O2H-T -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82054,17 +77168,13 @@ n = 0, Ea = (12620, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82072,57 +77182,58 @@ reactant1 = """ IC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 1 {2,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ CC4H8O -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82130,57 +77241,58 @@ reactant1 = """ IC4H8O2H-T -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, product1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82188,57 +77300,58 @@ reactant1 = """ TC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 1 {2,S} {13,S} {14,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82246,48 +77359,48 @@ reactant1 = """ IC4H8O2H-I -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 1 {2,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82295,17 +77408,13 @@ n = -0.68, Ea = (29170, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82313,51 +77422,52 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.92e+66, 's^-1'), n=-14.22, Ea=(128100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.92e+66, 's^-1'), + n = -14.22, + Ea = (128100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82365,51 +77475,52 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(3.07e+55, 's^-1'), n=-11.49, Ea=(114300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.07e+55, 's^-1'), + n = -11.49, + Ea = (114300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82417,44 +77528,44 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82462,17 +77573,13 @@ n = -5.72, Ea = (20000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82480,60 +77587,58 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(340000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (340000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2492, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. -CHEMICAL KINETIC DATA BASE FOR HYDROCARBON PYROLYSIS -IND. ENG. CHEM. 31, 3-8 (1992) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82541,48 +77646,48 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82590,20 +77695,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE -J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82611,48 +77709,48 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H6CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -82660,20 +77758,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE -J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82681,44 +77772,44 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82726,20 +77817,13 @@ n = 0.7, Ea = (7633, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE -J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82747,63 +77831,64 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.42, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.42, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82811,61 +77896,62 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19280, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82873,65 +77959,66 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O2CHO -1 C 0 {2,S} {3,D} {5,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 1 2 {2,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ HO2CHO -1 C 0 {2,S} {4,D} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19280, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82939,46 +78026,46 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -82986,17 +78073,13 @@ n = 0, Ea = (39900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83004,58 +78087,58 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83063,18 +78146,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83082,58 +78160,58 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83141,18 +78219,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83160,58 +78233,58 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83219,18 +78292,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -WESTBROOK AND PITZ ESTIMATE (1983) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83238,62 +78306,60 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. (REDUCED BY 20%) -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE -J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83301,44 +78367,44 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83346,20 +78412,13 @@ n = 1.76, Ea = (-1216, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO C3H8+R TSANG,W. -CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE -J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83367,67 +78426,68 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19280, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83435,48 +78495,48 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H8O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83484,19 +78544,13 @@ n = 0, Ea = (13340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -BALDWIN, R. R., DEAN, C. E., AND WALKER, R. W., -JCS FARADAY 2, 82, 1445 (1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83504,44 +78558,44 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83549,17 +78603,13 @@ n = -0.45, Ea = (23020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83567,44 +78617,44 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH2 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 1 {2,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83612,17 +78662,13 @@ n = -1.21, Ea = (21050, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83630,48 +78676,48 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83679,17 +78725,13 @@ n = -5.71, Ea = (21450, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83697,42 +78739,42 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -83740,17 +78782,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83758,49 +78796,50 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.23e+47, 's^-1'), n=-9.74, Ea=(74260, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.23e+47, 's^-1'), + n = -9.74, + Ea = (74260, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83808,52 +78847,52 @@ reactant1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83861,17 +78900,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83879,46 +78914,46 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83926,17 +78961,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83944,38 +78975,38 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -83983,17 +79014,13 @@ n = 0, Ea = (12600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84001,47 +79028,48 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(139100000000.0, 's^-1'), n=0, Ea=(15600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (139100000000.0, 's^-1'), + n = 0, + Ea = (15600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84049,51 +79077,52 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(50000000000000.0, 's^-1'), n=0, Ea=(29100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (50000000000000.0, 's^-1'), + n = 0, + Ea = (29100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84101,59 +79130,60 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(21600, 'cm^3/(mol*s)'), n=2.38, Ea=(18990, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (21600, 'cm^3/(mol*s)'), + n = 2.38, + Ea = (18990, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84161,48 +79191,48 @@ reactant1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84210,17 +79240,13 @@ n = 0, Ea = (39900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84228,50 +79254,50 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84279,17 +79305,13 @@ n = 1.9, Ea = (18190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84297,79 +79319,80 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(470, 'cm^3/(mol*s)'), n=3.3, Ea=(19840, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (470, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (19840, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84377,40 +79400,40 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84418,17 +79441,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84436,50 +79455,50 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84487,17 +79506,13 @@ n = 2.05, Ea = (13580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84505,38 +79520,38 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84544,17 +79559,13 @@ n = 0, Ea = (9200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84562,46 +79573,46 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84609,19 +79620,13 @@ n = 0, Ea = (1649, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY C2H5O + O2 --> CH3CHO + HO2 -FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84629,48 +79634,48 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84678,19 +79683,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY CH3O + X --> CH2O + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84698,50 +79697,50 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84749,19 +79748,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY CH3O + X --> CH2O + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84769,44 +79762,44 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84814,19 +79807,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY CH3O + X --> CH2O + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84834,46 +79821,46 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84881,19 +79868,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY CH3O + X --> CH2O + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84901,44 +79882,44 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -84946,19 +79927,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 -ANALOGY CH3O + X --> CH2O + HX + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -84966,44 +79941,44 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85011,18 +79986,13 @@ n = 0.76, Ea = (-340, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85030,46 +80000,46 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85077,17 +80047,13 @@ n = 0, Ea = (11920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85095,48 +80061,48 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85144,17 +80110,13 @@ n = 0, Ea = (8700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85162,42 +80124,42 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85205,17 +80167,13 @@ n = 0, Ea = (1389, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85223,44 +80181,44 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85268,17 +80226,13 @@ n = 0, Ea = (40700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85286,42 +80240,42 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85329,17 +80283,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85347,34 +80297,34 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ IC3H5CO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -85382,17 +80332,13 @@ n = 0, Ea = (4809, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85400,48 +80346,48 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ TC3H6OCHO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 O 1 {2,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85449,17 +80395,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85467,54 +80409,54 @@ reactant1 = """ TC3H6OCHO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 O 1 {2,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(39800000000000.0, 's^-1'), n=0, Ea=(9700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (39800000000000.0, 's^-1'), + n = 0, + Ea = (9700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN AND GAFFURI, 1995. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85522,38 +80464,38 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85561,19 +80503,13 @@ n = 0, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH C3H6 + H --> IC3H7 X 2. -TSANG, W., IND. ENG. CHEM. 1992, 31, 3--8 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85581,38 +80517,38 @@ reactant1 = """ IC3H6CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85620,17 +80556,13 @@ n = 0, Ea = (4800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85638,46 +80570,46 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -85685,18 +80617,13 @@ n = 2.38, Ea = (18990, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85704,42 +80631,42 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H7OOH -1 C 0 {2,D} {7,S} {8,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {14,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {3,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {12,S} {13,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85747,18 +80674,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85766,40 +80688,40 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85807,18 +80729,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85826,42 +80743,42 @@ reactant1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ IC4H8OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 O 0 {1,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85869,17 +80786,13 @@ n = 0, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85887,46 +80800,46 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -85934,19 +80847,13 @@ n = 2, Ea = (17830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH HCO + H2 --> CH2O + H -(TSANG/HAMPSON 86) X 5 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -85954,40 +80861,40 @@ reactant1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -85995,17 +80902,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86013,50 +80916,50 @@ reactant1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86064,18 +80967,13 @@ n = 0, Ea = (18160, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86083,50 +80981,50 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86134,18 +81032,13 @@ n = 1.9, Ea = (18190, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86153,80 +81046,80 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(470, 'cm^3/(mol*s)'), n=3.3, Ea=(19840, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (470, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (19840, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86234,44 +81127,44 @@ reactant1 = """ IC3H6CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -86279,18 +81172,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY TO 1C4H8+OH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86298,42 +81186,42 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ TC3H6OHCHO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {13,S} -5 C 0 {2,S} {6,D} {14,S} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86341,18 +81229,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86360,42 +81243,42 @@ reactant1 = """ TC3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ TC3H6OHCHO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {13,S} -5 C 0 {2,S} {6,D} {14,S} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86403,19 +81286,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE -J. PHYS. CHEM. REF. DATA 17, 887 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86423,36 +81300,36 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ TC3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86460,19 +81337,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH CH3CHOH --> CH3CHO + H. -NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86480,36 +81351,36 @@ reactant1 = """ IC3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 O 0 {2,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ TC3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86517,19 +81388,13 @@ n = 0, Ea = (1560, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -ANALOGY WITH C3H6 + H --> IC3H7 X 2. -TSANG, W., IND. ENG. CHEM. 1992, 31, 3--8 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86537,34 +81402,34 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ IC3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 O 0 {2,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86572,17 +81437,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86590,55 +81451,56 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ TC3H6O2CHO -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,D} {14,S} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -""", - degeneracy = 1, - kinetics = Arrhenius(A=(1.99e+17, 'cm^3/(mol*s)'), n=-2.1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} +14 O 1 2 {5,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.99e+17, 'cm^3/(mol*s)'), + n = -2.1, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86646,51 +81508,52 @@ reactant1 = """ TC3H6O2CHO -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,D} {14,S} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} +14 O 1 2 {5,S} """, product1 = """ IC3H5O2HCHO -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 C 0 0 {1,S} {10,D} {13,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {14,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(600000000000.0, 's^-1'), n=0, Ea=(29880, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (600000000000.0, 's^-1'), + n = 0, + Ea = (29880, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86698,51 +81561,52 @@ reactant1 = """ TC3H6O2CHO -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,D} {14,S} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} +14 O 1 2 {5,S} """, product1 = """ TC3H6O2HCO -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 C 1 0 {1,S} {13,D} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {5,D} +14 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(25750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (25750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86750,42 +81614,42 @@ reactant1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H5O2HCHO -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 C 0 0 {1,S} {10,D} {13,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {14,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86793,19 +81657,13 @@ n = 0, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -REVERSE ANALOGY IC4H8 + CH3 --> NEOC5H11. -SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86813,59 +81671,60 @@ reactant1 = """ TC3H6O2HCO -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 C 1 0 {1,S} {13,D} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {5,D} +14 H 0 0 {6,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4.244e+18, 's^-1'), n=-1.43, Ea=(4800, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.244e+18, 's^-1'), + n = -1.43, + Ea = (4800, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86873,44 +81732,44 @@ reactant1 = """ TC3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86918,19 +81777,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -MIYOSHI, A; MATSUI, H; WASHIDA, N.; -J. PHYS. CHEM. 1990, 94, 3016 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86938,44 +81791,44 @@ reactant1 = """ IC3H6CO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,D} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ TC3H6OH -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -86983,18 +81836,13 @@ n = 0, Ea = (-1010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87002,60 +81850,60 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.725e-19, 'cm^3/(mol*s)'), n=0, Ea=(7240, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.725e-19, 'cm^3/(mol*s)'), + n = 0, + Ea = (7240, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87063,64 +81911,64 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.62e-20, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.62e-20, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87128,48 +81976,48 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ IC3H7CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,D} {13,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87177,19 +82025,13 @@ n = 0, Ea = (1310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -LOHDI, Z.H.; WALKER, R.W.; -J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A + HO2) (X 0.5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87197,50 +82039,50 @@ reactant1 = """ TC3H6CHO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87248,18 +82090,13 @@ n = -0.32, Ea = (-131, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87267,57 +82104,58 @@ reactant1 = """ TC4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 C 0 {1,S} {6,D} {15,S} -6 O 0 {5,D} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 C 0 0 {1,S} {12,D} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {5,D} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, product1 = """ IC3H5CHO -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(10000000000000.0, 's^-1'), n=0, Ea=(26290, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (10000000000000.0, 's^-1'), + n = 0, + Ea = (26290, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87325,57 +82163,58 @@ reactant1 = """ TC4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 C 0 {1,S} {6,D} {15,S} -6 O 0 {5,D} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 C 0 0 {1,S} {12,D} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {5,D} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, product1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8520000000000.0, 's^-1'), n=0, Ea=(20090, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8520000000000.0, 's^-1'), + n = 0, + Ea = (20090, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87383,48 +82222,48 @@ reactant1 = """ TC4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 C 0 {1,S} {6,D} {15,S} -6 O 0 {5,D} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {13,S} {14,S} +5 C 0 0 {1,S} {12,D} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {5,D} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O2C4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {14,S} {15,S} {16,S} -5 C 0 {1,S} {6,D} {17,S} -6 O 0 {5,D} -7 O 0 {2,S} {8,S} -8 O 1 {7,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,D} {16,S} +6 O 0 2 {2,S} {17,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} +16 H 0 0 {5,S} +17 O 1 2 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87432,18 +82271,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87451,58 +82285,58 @@ reactant1 = """ O2C4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {14,S} {15,S} {16,S} -5 C 0 {1,S} {6,D} {17,S} -6 O 0 {5,D} -7 O 0 {2,S} {8,S} -8 O 1 {7,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,D} {16,S} +6 O 0 2 {2,S} {17,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} +16 H 0 0 {5,S} +17 O 1 2 {6,S} """, product1 = """ O2HC4H8CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {14,S} {15,S} {16,S} -5 C 1 {1,S} {6,D} -6 O 0 {5,D} -7 O 0 {2,S} {8,S} -8 O 0 {7,S} {17,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 C 1 0 {1,S} {16,D} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {6,D} +17 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(216000000000.0, 's^-1'), n=0, Ea=(15360, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (216000000000.0, 's^-1'), + n = 0, + Ea = (15360, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87510,48 +82344,48 @@ reactant1 = """ IC4H8O2H-T -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {6,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ O2HC4H8CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {14,S} {15,S} {16,S} -5 C 1 {1,S} {6,D} -6 O 0 {5,D} -7 O 0 {2,S} {8,S} -8 O 0 {7,S} {17,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {7,S} +6 C 1 0 {1,S} {16,D} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {6,D} +17 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87559,17 +82393,13 @@ n = 0, Ea = (4809, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87577,66 +82407,66 @@ reactant1 = """ IC4H7O -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 1 2 {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, product2 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87644,18 +82474,13 @@ n = 0, Ea = (4000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -PITZ ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87663,52 +82488,52 @@ reactant1 = """ IC4H6OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87716,17 +82541,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87734,60 +82555,60 @@ reactant1 = """ IC4H8 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, reactant2 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ IC4H7 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product2 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87795,18 +82616,13 @@ n = 0, Ea = (20500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87814,44 +82630,44 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87859,18 +82675,13 @@ n = 0, Ea = (2583, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87878,42 +82689,42 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -87921,18 +82732,13 @@ n = 0, Ea = (5960, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87940,54 +82746,54 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(390000, 'cm^3/(mol*s)'), n=2.5, Ea=(5821, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (390000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (5821, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -87995,42 +82801,42 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88038,18 +82844,13 @@ n = 0, Ea = (60690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88057,46 +82858,46 @@ reactant1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88104,18 +82905,13 @@ n = 0, Ea = (8030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88123,40 +82919,40 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ IC4H7OH -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88164,18 +82960,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88183,34 +82974,34 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5OH -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88218,18 +83009,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88237,44 +83023,44 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88282,18 +83068,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88301,46 +83082,46 @@ reactant1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.163e+40, 's^-1'), n=-8.31, Ea=(45110, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.163e+40, 's^-1'), + n = -8.31, + Ea = (45110, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88348,32 +83129,32 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CCH2OH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88381,18 +83162,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -CURRAN ESTIMATE + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88400,30 +83176,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88431,19 +83207,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// -METHYL FORMATE SUBMECHANISM, DOOLEY ET AL. IJCK 2009 -////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88451,30 +83221,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88482,17 +83252,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88500,36 +83266,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88537,17 +83303,13 @@ n = 2.537, Ea = (6494.2, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88555,38 +83317,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88594,17 +83356,13 @@ n = 0.054, Ea = (3340.5, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88612,55 +83370,56 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.291, 'cm^3/(mol*s)'), n=3.7, Ea=(6823.8, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.291, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (6823.8, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88668,40 +83427,40 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88709,17 +83468,13 @@ n = 2.44, Ea = (16594.3, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88727,46 +83482,46 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88774,17 +83529,13 @@ n = 2.44, Ea = (16594.3, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88792,44 +83543,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88837,17 +83588,13 @@ n = 0.45, Ea = (4823.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88855,36 +83602,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88892,17 +83639,13 @@ n = 2.44, Ea = (4593.2, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88910,38 +83653,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -88949,17 +83692,13 @@ n = 0.0796, Ea = (51749.8, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -88967,53 +83706,54 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(102500, 'cm^3/(mol*s)'), n=2.5, Ea=(18430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (102500, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (18430, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89021,48 +83761,48 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89070,17 +83810,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89088,44 +83824,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89133,17 +83869,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89151,42 +83883,42 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89194,17 +83926,13 @@ n = 2.44, Ea = (16594.3, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89212,36 +83940,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89249,17 +83977,13 @@ n = 2.52, Ea = (5736.8, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89267,38 +83991,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89306,17 +84030,13 @@ n = -0.981, Ea = (4946.1, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89324,42 +84044,42 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89367,17 +84087,13 @@ n = 3.69, Ea = (6052.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89385,46 +84101,46 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89432,17 +84148,13 @@ n = 2.18, Ea = (16544.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89450,40 +84162,40 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89491,17 +84203,13 @@ n = 2.18, Ea = (16544.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89509,44 +84217,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89554,17 +84262,13 @@ n = 0.83, Ea = (2912.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89572,36 +84276,36 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89609,17 +84313,13 @@ n = 2.47, Ea = (4047.8, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89627,38 +84327,38 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89666,17 +84366,13 @@ n = 0.113, Ea = (50759.6, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89684,40 +84380,40 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89725,17 +84421,13 @@ n = 1.9, Ea = (17010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89743,48 +84435,48 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89792,17 +84484,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89810,44 +84498,44 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89855,17 +84543,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89873,42 +84557,42 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product2 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89916,17 +84600,13 @@ n = 2.18, Ea = (16544.4, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89934,48 +84614,48 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -89983,17 +84663,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90001,28 +84677,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -90030,17 +84706,13 @@ n = 1.54, Ea = (34700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90048,28 +84720,28 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -90077,17 +84749,13 @@ n = 2.02, Ea = (5730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90095,24 +84763,24 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -90120,17 +84788,13 @@ n = -0.03, Ea = (38178, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90138,28 +84802,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90167,17 +84831,13 @@ n = 0, Ea = (22000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90185,39 +84845,40 @@ reactant1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ HOCH2OCO -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 C 1 0 {2,S} {8,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 O 0 2 {4,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000.0, 's^-1'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000.0, 's^-1'), + n = 0, + Ea = (14000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90225,43 +84886,44 @@ reactant1 = """ HOCH2OCO -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 C 1 0 {2,S} {8,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 O 0 2 {4,D} """, product1 = """ HOCH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.238e+19, 's^-1'), n=-2.02, Ea=(19690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.238e+19, 's^-1'), + n = -2.02, + Ea = (19690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90269,43 +84931,44 @@ reactant1 = """ HOCH2OCO -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {7,S} +4 C 1 0 {2,S} {8,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 O 0 2 {4,D} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.413e+17, 's^-1'), n=-1.57, Ea=(22120, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.413e+17, 's^-1'), + n = -1.57, + Ea = (22120, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90313,30 +84976,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90344,17 +85007,13 @@ n = 0, Ea = (2500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90362,38 +85021,38 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -90401,17 +85060,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2O+VINYL RAUK ET AL. IMPORTANT: DO NOT DISCARD IN SUBMECHANISM, THIS REACTION IS ALSO DESCRIBED IN DME OXIDATION. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90419,38 +85074,38 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -90458,17 +85113,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90476,34 +85127,34 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OC*OOOH -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {10,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {6,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {4,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90511,17 +85162,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90529,34 +85176,34 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HO2CH2OCHO -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {10,S} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,D} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90564,17 +85211,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90582,34 +85225,34 @@ reactant1 = """ CH3OC*OO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OC*OOOH -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {10,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {6,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {4,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90617,17 +85260,13 @@ n = 2.41, Ea = (-4132, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90635,34 +85274,34 @@ reactant1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HO2CH2OCHO -1 O 0 {2,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {10,S} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,D} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90670,17 +85309,13 @@ n = 2.41, Ea = (-4132, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Reverse of NC3H7O2H = NC3H7O + OH computed from forward expressions of Healy et al, + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90688,42 +85323,42 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OC*OO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90731,17 +85366,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Reverse of NC3H7O2H = NC3H7O + OH computed from forward expressions of Healy et al, + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90749,42 +85380,42 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ OCH2OCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90792,17 +85423,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90810,30 +85437,30 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OC*OO -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90841,17 +85468,13 @@ n = 0, Ea = (9200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90859,32 +85482,32 @@ reactant1 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OC*OOO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90892,17 +85515,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90910,32 +85529,32 @@ reactant1 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OOCH2OCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 O 1 2 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -90943,17 +85562,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90961,41 +85576,42 @@ reactant1 = """ OOCH2OCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 O 1 2 {4,S} """, product1 = """ HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(247000000000.0, 's^-1'), n=0, Ea=(28900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (247000000000.0, 's^-1'), + n = 0, + Ea = (28900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91003,41 +85619,42 @@ reactant1 = """ CH3OC*OOO -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 O 1 2 {4,S} """, product1 = """ CH2OC*OOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(741000000000.0, 's^-1'), n=0, Ea=(28900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (741000000000.0, 's^-1'), + n = 0, + Ea = (28900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91045,32 +85662,32 @@ reactant1 = """ CH2O2H -1 C 1 {2,S} {4,S} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91078,17 +85695,13 @@ n = 1.65, Ea = (36591, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91096,32 +85709,32 @@ reactant1 = """ OCH2O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 O 1 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91129,17 +85742,13 @@ n = 1.633, Ea = (5588, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91147,26 +85756,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O2H -1 C 1 {2,S} {4,S} {5,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91174,17 +85783,13 @@ n = 0, Ea = (12900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91192,50 +85797,51 @@ reactant1 = """ CH2OC*OOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(3.801e+18, 's^-1'), n=-1.47, Ea=(37360, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.801e+18, 's^-1'), + n = -1.47, + Ea = (37360, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91243,50 +85849,51 @@ reactant1 = """ CH2OC*OOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(3.801e+18, 's^-1'), n=-1.47, Ea=(37360, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.801e+18, 's^-1'), + n = -1.47, + Ea = (37360, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91294,46 +85901,47 @@ reactant1 = """ CH2OC*OOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ CYOCH2OC*O -1 C 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 {3,S} {4,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 0 {1,S} {2,S} -5 O 0 {2,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91341,46 +85949,47 @@ reactant1 = """ HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, product1 = """ CYOCH2OC*O -1 C 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 {3,S} {4,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 0 {1,S} {2,S} -5 O 0 {2,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(75000000000.0, 's^-1'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (75000000000.0, 's^-1'), + n = 0, + Ea = (15250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91388,36 +85997,36 @@ reactant1 = """ CH2OC*OOOH -1 C 1 {2,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OOCH2OC*OOOH -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {8,S} -8 O 0 {7,S} {11,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {8,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {10,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {11,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 O 1 2 {4,S} +11 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91425,17 +86034,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91443,36 +86048,36 @@ reactant1 = """ HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {9,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,S} {5,S} +4 C 1 0 {2,S} {8,D} +5 O 0 2 {3,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {4,D} +9 H 0 0 {5,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HOOCH2OC*OOO -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {10,S} +6 O 0 2 {4,S} {11,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 O 1 2 {5,S} +11 H 0 0 {6,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91480,17 +86085,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91498,49 +86099,50 @@ reactant1 = """ HOOCH2OC*OOO -1 O 0 {2,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {8,S} -8 O 1 {7,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {9,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {10,S} +6 O 0 2 {4,S} {11,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 O 1 2 {5,S} +11 H 0 0 {6,S} """, product1 = """ O*CHOC*OOOH -1 C 0 {2,S} {3,D} {8,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 C 0 {2,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {9,S} -8 H 0 {1,S} -9 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(28900000000.0, 's^-1'), n=0, Ea=(21863, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (28900000000.0, 's^-1'), + n = 0, + Ea = (21863, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91548,50 +86150,51 @@ reactant1 = """ O*CHOC*OOOH -1 C 0 {2,S} {3,D} {8,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 C 0 {2,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {9,S} -8 H 0 {1,S} -9 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {6,D} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {9,S} +6 O 0 2 {1,D} +7 O 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.05e+16, 's^-1'), + n = 0, + Ea = (41600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91599,34 +86202,34 @@ reactant1 = """ CYOCH2OC*O -1 C 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 {3,S} {4,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 0 {1,S} {2,S} -5 O 0 {2,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHOOCO -1 C 0 {2,S} {4,D} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91634,17 +86237,13 @@ n = 1.5, Ea = (2005, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91652,36 +86251,36 @@ reactant1 = """ CYOCH2OC*O -1 C 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 {3,S} {4,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 0 {1,S} {2,S} -5 O 0 {2,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHOOCO -1 C 0 {2,S} {4,D} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91689,17 +86288,13 @@ n = 2, Ea = (-1192.2, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91707,38 +86302,38 @@ reactant1 = """ CYOCH2OC*O -1 C 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 {3,S} {4,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 0 {1,S} {2,S} -5 O 0 {2,D} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,D} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CHOOCO -1 C 0 {2,S} {4,D} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91746,17 +86341,13 @@ n = 0, Ea = (12976.7, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91764,26 +86355,26 @@ reactant1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CHOOCO -1 C 0 {2,S} {4,D} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -91791,17 +86382,13 @@ n = 0, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91809,26 +86396,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CHOOCO -1 C 0 {2,S} {4,D} {6,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {6,D} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -91836,17 +86423,13 @@ n = 0, Ea = (36730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91854,36 +86437,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -91891,17 +86474,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CONSIDER ETHYL FORMATE FORAMATION AND CONSUMPTION FROM WESTBROOK + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91909,55 +86488,56 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(188000, 'cm^3/(mol*s)'), n=2.8, Ea=(6280, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (188000, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (6280, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91965,44 +86545,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92010,17 +86590,13 @@ n = 0, Ea = (47500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92028,42 +86604,42 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92071,17 +86647,13 @@ n = 0, Ea = (7850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92089,44 +86661,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92134,17 +86706,13 @@ n = 1, Ea = (1586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92152,46 +86720,46 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92199,17 +86767,13 @@ n = 0, Ea = (20430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92217,48 +86781,48 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92266,17 +86830,13 @@ n = 0, Ea = (11600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92284,50 +86844,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92335,17 +86895,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92353,54 +86909,54 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92408,17 +86964,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92426,50 +86978,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92477,17 +87029,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92495,52 +87043,52 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92548,17 +87096,13 @@ n = 0, Ea = (20460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92566,34 +87110,34 @@ reactant1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92601,17 +87145,13 @@ n = -0.4, Ea = (24610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92619,44 +87159,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92664,17 +87204,13 @@ n = 0, Ea = (47500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92682,55 +87218,56 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(325000, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (325000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (4471, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92738,42 +87275,42 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92781,17 +87318,13 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92799,44 +87332,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92844,17 +87377,13 @@ n = 1.6, Ea = (-35, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92862,46 +87391,46 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92909,17 +87438,13 @@ n = 0, Ea = (17700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92927,48 +87452,48 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -92976,17 +87501,13 @@ n = 0, Ea = (9500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -92994,50 +87515,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93045,17 +87566,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93063,54 +87580,54 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93118,17 +87635,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93136,50 +87649,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93187,17 +87700,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93205,52 +87714,52 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93258,17 +87767,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93276,34 +87781,34 @@ reactant1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93311,17 +87816,13 @@ n = -0.9, Ea = (14040, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93329,55 +87830,56 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(650000, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (650000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (4471, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93385,55 +87887,56 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(551000, 'cm^3/(mol*s)'), n=2.5, Ea=(2830, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (551000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2830, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93441,44 +87944,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93486,17 +87989,13 @@ n = 1.6, Ea = (-35, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93504,61 +88003,62 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.51, 'cm^3/(mol*s)'), n=3.5, Ea=(5481, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.51, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5481, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93566,59 +88066,60 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9640, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93626,44 +88127,44 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93671,17 +88172,13 @@ n = 0, Ea = (49700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93689,50 +88186,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93740,17 +88237,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93758,65 +88251,66 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4820, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93824,34 +88318,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -93859,17 +88353,13 @@ n = 1.5, Ea = (37410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93877,47 +88367,48 @@ reactant1 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(1550000.0, 'cm^3/(mol*s)'), n=2, Ea=(5734, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1550000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (5734, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93925,36 +88416,36 @@ reactant1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -93962,17 +88453,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -93980,36 +88467,36 @@ reactant1 = """ EFS -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94017,17 +88504,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94035,36 +88518,36 @@ reactant1 = """ EFF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94072,17 +88555,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94090,36 +88569,36 @@ reactant1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94127,17 +88606,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94145,36 +88620,36 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ C2H5O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94182,17 +88657,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94200,49 +88671,50 @@ reactant1 = """ EF -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {11,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, product1 = """ HCOOH -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(16000000000000.0, 's^-1'), n=0, Ea=(50000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (16000000000000.0, 's^-1'), + n = 0, + Ea = (50000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94250,56 +88722,56 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=2.4, Ea=(2583, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (150000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (2583, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" -ETHYL PROPANOATE -CONSIDER METHYL ACETATE FORMATION AND CONSUMPTION FROM WESTBROOK. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94307,55 +88779,56 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(95000, 'cm^3/(mol*s)'), n=2.4, Ea=(1140, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (95000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (1140, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94363,44 +88836,44 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94408,17 +88881,13 @@ n = 0.5, Ea = (63, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94426,61 +88895,62 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e-10, 'cm^3/(mol*s)'), n=6.4, Ea=(893, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e-10, 'cm^3/(mol*s)'), + n = 6.4, + Ea = (893, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94488,59 +88958,60 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(900, 'cm^3/(mol*s)'), n=2.5, Ea=(10532, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (900, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10532, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94548,44 +89019,44 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94593,17 +89064,13 @@ n = 0, Ea = (48200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94611,50 +89078,50 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94662,17 +89129,13 @@ n = 0, Ea = (2873, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94680,65 +89143,66 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3610, 'cm^3/(mol*s)'), n=2.5, Ea=(10532, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3610, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10532, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94746,34 +89210,34 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94781,17 +89245,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94799,55 +89259,56 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(94000, 'cm^3/(mol*s)'), n=2.8, Ea=(6280, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (94000, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (6280, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94855,55 +89316,56 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(980000, 'cm^3/(mol*s)'), n=2.4, Ea=(4750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (980000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (4750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94911,44 +89373,44 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94956,17 +89418,13 @@ n = 1, Ea = (1590, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94974,61 +89432,62 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.452, 'cm^3/(mol*s)'), n=3.6, Ea=(7154, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.452, 'cm^3/(mol*s)'), + n = 3.6, + Ea = (7154, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95036,59 +89495,60 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40400, 'cm^3/(mol*s)'), n=2.5, Ea=(16690, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40400, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16690, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95096,44 +89556,44 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95141,17 +89601,13 @@ n = 0, Ea = (52000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95159,50 +89615,50 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95210,17 +89666,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95228,65 +89680,66 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3O2H -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.5, Ea=(16490, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16490, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95294,50 +89747,50 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95345,17 +89798,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95363,54 +89812,54 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95418,17 +89867,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95436,50 +89881,50 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95487,17 +89932,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95505,54 +89946,54 @@ reactant1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95560,17 +90001,13 @@ n = 0, Ea = (10400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95578,34 +90015,34 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95613,17 +90050,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95631,36 +90064,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -95668,17 +90101,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95686,36 +90115,36 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -95723,17 +90152,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95741,36 +90166,36 @@ reactant1 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -95778,17 +90203,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95796,36 +90217,36 @@ reactant1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -95833,17 +90254,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95851,36 +90268,36 @@ reactant1 = """ MEMJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 1 {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,D} +3 C 1 0 {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ ME -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -95888,17 +90305,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95906,34 +90319,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2OCHO -1 C 1 {3,S} {5,S} {6,S} -2 C 0 {3,S} {4,D} {7,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ EFP -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {4,S} {9,D} {10,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95941,17 +90354,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -95959,34 +90368,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3OCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product1 = """ ME2J -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,D} +3 C 1 0 {2,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -95994,17 +90403,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96012,18 +90417,18 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -96033,22 +90438,14 @@ Ea = (104380, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MRH - - -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96056,18 +90453,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -96077,22 +90474,14 @@ Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) -H2+AR = H+H+AR 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 -H2+HE = H+H+HE 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96100,38 +90489,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.714e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.75}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, '[C]=O': 1.9, '[Ar]': 0.75}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) -O+O+AR = O2+AR 1.886E+13 0.00 -1.788E+03 0.0 0.0 0.0 -O+O+HE = O2+HE 1.886E+13 0.00 -1.788E+03 0.0 0.0 0.0 -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96139,37 +90520,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(3.8e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.38, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.38}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.38, '[C]=O': 1.9, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) -H+OH+M = H2O+M 2.212E+22 -2.00 0.000E+00 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96177,20 +90553,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -96209,24 +90585,14 @@ alpha = 0.8, T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 1.9, '[O][O]': 0.78, 'C(=O)=O': 3.8, 'O': 11.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 1.9, '[O][O]': 0.78, 'O=C=O': 3.8, 'O': 11.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FORMATION AND CONSUMPTION OF HO2 - -COBOS ET AL., J. PHYS. CHEM. 89:342 (1985) FOR KINF -MICHAEL, ET AL., J. PHYS. CHEM. A, 106:5297 (2002) FOR K0 -================================================================================= -MAIN BATH GAS IS N2 (COMMENT THIS REACTION OTHERWISE) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96234,22 +90600,22 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -96268,27 +90634,14 @@ alpha = 0.5, T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.64, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.64}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.64, '[C]=O': 1.9, '[Ar]': 0.64}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -================================================================================= -MAIN BATH GAS IS AR OR HE (COMMENT THIS REACTION OTHERWISE) -H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 -LOW/9.042E+19 -1.50 4.922E+02/ -TROE/0.5 1E-30 1E+30/ -H2/3.0/ H2O/16/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ - -BROUWER ET AL., J. CHEM. PHYS. 86:6171 (1987) FOR KINF -WARNATZ, J. IN COMBUSTION CHEMISTRY (1984) FOR K0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96296,20 +90649,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Lindemann( @@ -96325,19 +90678,14 @@ Ea = (4191, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.87}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.87}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM CONSTRUCTED BY MCHAOS -TROE, 15TH SYMPOSIUM + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96345,20 +90693,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -96368,21 +90716,14 @@ Ea = (14874, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 6.0}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 6.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FIT OF WESTMORELAND, AICHE J., 1986, REL. TO N2 - TIM ADJUSTED FROM MTA'S -RATE CONSTANT, WHICH WAS REL TO AR. -LEAST SQUARES FIT TO AVAILABLE EXPERIMENTAL RESULTS """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96390,22 +90731,22 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -96416,19 +90757,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -DIRECTION CHANGE -OCHO+M = H+CO2+M 5.315E+14 -0.35 1.758E+04 -REV/ 7.500E+13 0.00 2.900E+04 / + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96436,22 +90771,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -96461,18 +90796,14 @@ Ea = (99900, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -FRIEDRICHS ET AL., IJCK 2004, 36, 157 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96480,38 +90811,34 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(3.1e+45, 'cm^3/(mol*s)'), n=-8, Ea=(97510, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96519,30 +90846,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -96561,25 +90888,14 @@ T3 = (570, 'K'), T1 = (0, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ---- USED IN LI ET AL. (IJCK, SUBMITTED) --- -WALTER ET AL. 23RD SYMP. (INT.) COMBUST. P107 (1990) -CH3+CH3(+M) = C2H6(+M) 9.214E+16 -1.17 6.358E+02 -LOW/1.135E+36 -5.246 1.705E+03/ -TROE/0.405 1120. 69.6 1.E+15/ -H2/2/ H2O/5/ CO/2/ CO2/3/ -WANG ET AL., JPC A 107:11414 (2003) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96587,24 +90903,24 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -96624,18 +90940,14 @@ T3 = (74, 'K'), T1 = (2941, 'K'), T2 = (6964, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GRI 1.2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96643,26 +90955,26 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -96683,18 +90995,13 @@ T1 = (2500000000.0, 'K'), T2 = (1786000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN AND PITZ RATE EXPRESSIONS FOR CH3O2 SYSTEM. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96702,24 +91009,24 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -96730,19 +91037,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -//REV/ 7.282E+13 0.42 3.333E+04 / -CRIBB ET AL. COMBUST FLAME, 88:186 (1992) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96750,24 +91051,24 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -96778,17 +91079,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PAGE ET AL., JPC, 93:4404 (1989) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96796,26 +91093,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -96835,20 +91132,14 @@ T3 = (195, 'K'), T1 = (5900, 'K'), T2 = (6394, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -MC LIN -GRI-3.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96856,26 +91147,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -96895,18 +91186,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96914,26 +91201,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -96953,18 +91240,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96972,26 +91255,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97011,18 +91294,14 @@ T3 = (208, 'K'), T1 = (3922, 'K'), T2 = (10180, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GRI-3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97030,22 +91309,22 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97060,18 +91339,14 @@ T3 = (78, 'K'), T1 = (1995, 'K'), T2 = (5590, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -GRI-1.2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97079,24 +91354,24 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -97116,18 +91391,14 @@ T3 = (275, 'K'), T1 = (1226, 'K'), T2 = (5185, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97135,16 +91406,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -97154,18 +91425,14 @@ Ea = (600, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[C]=O': 0.0, 'C(=O)=O': 0.0, 'O': 0.0, '[Ar]': 0.0}, + efficiencies = {'[C]=O': 0.0, 'O=C=O': 0.0, 'O': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -N2 ASSUMED = AR + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97173,30 +91440,30 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97216,29 +91483,14 @@ T3 = (125, 'K'), T1 = (2219, 'K'), T2 = (6882, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2(S)+AR = CH2+AR 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 - -USED ORIGINALLY IN JUAN LI'S PHD THESIS, UPDATED ABOVE IN THE CH3OH SECTION -GRI-3.0 -CH2(S)+H2O(+M) = CH3OH(+M) 2.000E+13 0.00 0.000E+00 -LOW / 2.700E+38 -6.300 3100.00/ -TROE/ 0.1507 134.00 2383.00 7265.00 / -H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ - -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97246,28 +91498,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97287,19 +91539,14 @@ T3 = (210, 'K'), T1 = (984, 'K'), T2 = (4374, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 (X 1.5 (WKM)) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97307,26 +91554,26 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Lindemann( @@ -97338,18 +91585,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97357,28 +91599,28 @@ reactant1 = """ CH3CO2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = ThirdBody( @@ -97389,19 +91631,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN -ANALOGY TO CH3CO=CH3+CO + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97409,22 +91645,22 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -97435,20 +91671,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM FRANK, P.; BHASKARAN, K.A.; JUST, TH. -ACETYLENE OXIDATION: THE REACTION C2H2 + O AT HIGH TEMPERATURES -SYMP. INT. COMBUST. PROC. 21, 885 (1988) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97456,26 +91685,26 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97495,19 +91724,14 @@ T3 = (207.5, 'K'), T1 = (2663, 'K'), T2 = (6095, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM CURRAN LITERATURE SEARCH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97515,26 +91739,26 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97554,19 +91778,14 @@ T3 = (180, 'K'), T1 = (1035, 'K'), T2 = (5417, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97574,24 +91793,24 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97611,19 +91830,14 @@ T3 = (98.5, 'K'), T1 = (1302, 'K'), T2 = (4167, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97631,22 +91845,22 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -97661,19 +91875,14 @@ T3 = (132, 'K'), T1 = (1315, 'K'), T2 = (5566, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM GRI MECH 3.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97681,32 +91890,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97721,20 +91930,14 @@ T3 = (550, 'K'), T1 = (825, 'K'), T2 = (6100, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97742,32 +91945,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97782,20 +91985,14 @@ T3 = (650, 'K'), T1 = (800, 'K'), T2 = (1000000000000000.0, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97803,32 +92000,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97849,19 +92046,13 @@ T1 = (800, 'K'), T2 = (3800, 'K'), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97869,32 +92060,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97910,19 +92101,13 @@ T1 = (1100, 'K'), T2 = (3500, 'K'), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -FROM NICK MARINOV -IJCK 31: 183 220, 1999 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97930,34 +92115,34 @@ reactant1 = """ CH3COCH3 -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -97973,17 +92158,13 @@ T1 = (416.4, 'K'), T2 = (3290000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97991,32 +92172,32 @@ reactant1 = """ CH3OCH3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -98032,20 +92213,13 @@ T1 = (556.36, 'K'), T2 = (6710000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -WKM -NEW DME RATE CONSTANTS FROM CURRAN. -PRIVATE COMMUNICATION -UNIMOLECULAR DECOMPOSITION OF DME (BATH GAS: N2) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98053,36 +92227,36 @@ reactant1 = """ C3H8 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -98097,20 +92271,14 @@ T3 = (50, 'K'), T1 = (3000, 'K'), T2 = (9000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHSCHLAEGER ET AL. -PROC COMB INST 30 (2005) 1119-1127 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98118,32 +92286,32 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -98163,18 +92331,14 @@ T3 = (1096.6, 'K'), T1 = (1096.6, 'K'), T2 = (6859.5, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98182,32 +92346,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -98227,18 +92391,14 @@ T3 = (1340.6, 'K'), T1 = (60000, 'K'), T2 = (10139.8, 'K'), - efficiencies = {'C': 2.0, '[C]=O': 1.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98246,38 +92406,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98302,28 +92462,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (3.3e+24, 'cm^3/(mol*s)'), - n = -3.04, - Ea = (15610, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL IJCK 32 589-614 2000 -//////////////////////////PRESSURE DEPENDANT//////////////////////////////////////////////////////////////////// -C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 //91TSA RRKM 0.1 ATM -C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 //91TSA RRKM 1 ATM -C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 //91TSA RRKM 10 ATM -High-P limit is the reported 10atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98331,42 +92476,42 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98391,28 +92536,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.6e+20, 'cm^3/(mol*s)'), - n = -1.56, - Ea = (26330, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 //91TSA RRKM 0.1 ATM -C3H5-A+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 //91TSA RRKM 1 ATM -C3H5-A+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 //91TSA RRKM 10 ATM -High-P limit is the reported 10atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98420,38 +92550,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98470,27 +92600,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (2.18e+21, 'cm^3/(mol*s)'), - n = -2.85, - Ea = (30755, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A+O2 = C3H4-A+HO2 4.99E+15 -1.40 22428.0 //93BOZ/DEA RRKM 1 ATM -C3H5-A+O2 = C3H4-A+HO2 2.18E+21 -2.85 30755.0 //93BOZ/DEA RRKM 10 ATM -High-P limit is the reported 10atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98498,38 +92614,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98548,27 +92664,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (7140000000000000.0, 'cm^3/(mol*s)'), - n = -1.21, - Ea = (21046, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 //93BOZ/DEA RRKM 1 ATM -C3H5-A+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 //93BOZ/DEA RRKM 10 ATM -High-P limit is the reported 10atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98576,38 +92678,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3CHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98626,27 +92728,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (24700000000000.0, 'cm^3/(mol*s)'), - n = -0.45, - Ea = (23017, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 //93BOZ/DEA RRKM 1 ATM -C3H5-A+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 //93BOZ/DEA RRKM 10 ATM -High-P limit is the reported 10atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98654,26 +92742,26 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98683,23 +92771,13 @@ Arrhenius(A=(4.8e+55, 's^-1'), n=-13.59, Ea=(75949, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(4.86e+53, 's^-1'), n=-12.81, Ea=(75883, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(4.86e+53, 's^-1'), n=-12.81, Ea=(75883, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A = C3H5-T 7.06E+56 -14.08 75868.0 //99DAV/LAW RRKM 1 ATM -C3H5-A = C3H5-T 4.80E+55 -13.59 75949.0 //99DAV/LAW RRKM 2 ATM -C3H5-A = C3H5-T 4.86E+53 -12.81 75883.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98707,26 +92785,26 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98736,23 +92814,13 @@ Arrhenius(A=(9.7e+48, 's^-1'), n=-11.73, Ea=(73700, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(4.86e+44, 's^-1'), n=-9.84, Ea=(73400, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(4.86e+44, 's^-1'), n=-9.84, Ea=(73400, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// -C3H5-A = C3H5-S 5.00E+51 -13.02 73300.0 //99DAV/LAW RRKM 1 ATM -C3H5-A = C3H5-S 9.70E+48 -11.73 73700.0 //99DAV/LAW RRKM 10 ATM -C3H5-A = C3H5-S 4.86E+44 -9.84 73400.0 //99DAV/LAW RRKM 100 ATM -High-P limit is the reported 100 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98760,30 +92828,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98808,28 +92876,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.04e+51, 'cm^3/(mol*s)'), - n = -11.89, - Ea = (36476, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////////////////////////////////////////// -C2H2+CH3 = C3H5-A 2.68E+53 -12.82 35730.0 //99DAV/LAW RRKM 1 ATM -C2H2+CH3 = C3H5-A 3.64E+52 -12.46 36127.0 //99DAV/LAW RRKM 2 ATM -C2H2+CH3 = C3H5-A 1.04E+51 -11.89 36476.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98837,30 +92890,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98885,28 +92938,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.4e+39, 'cm^3/(mol*s)'), - n = -8.06, - Ea = (20200, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C2H2+CH3 = C3H5-S 3.20E+35 -7.76 13300.0 //99DAV/LAW RRKM 1 ATM -C2H2+CH3 = C3H5-S 2.40E+38 -8.21 17100.0 //99DAV/LAW RRKM 10 ATM -C2H2+CH3 = C3H5-S 1.40E+39 -8.06 20200.0 //99DAV/LAW RRKM 100 ATM -High-P limit is the reported 100 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98914,30 +92952,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -98957,28 +92995,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (7.31e+25, 'cm^3/(mol*s)'), - n = -5.06, - Ea = (21150, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////// -C2H2+CH3 = C3H5-T 4.99E+22 -4.39 18850.0 //99DAV/LAW RRKM 1 ATM -C2H2+CH3 = C3H5-T 6.00E+23 -4.60 19571.0 //99DAV/LAW RRKM 2 ATM -C2H2+CH3 = C3H5-T 7.31E+25 -5.06 21150.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98986,26 +93009,26 @@ reactant1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99015,23 +93038,13 @@ Arrhenius(A=(5.1e+52, 's^-1'), n=-13.37, Ea=(57200, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(5.8e+51, 's^-1'), n=-12.43, Ea=(59200, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(5.8e+51, 's^-1'), n=-12.43, Ea=(59200, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////////////// -C3H5-T = C3H5-S 1.50E+48 -12.71 53900.0 //99DAV/LAW RRKM 1 ATM -C3H5-T = C3H5-S 5.10E+52 -13.37 57200.0 //99DAV/LAW RRKM 10 ATM -C3H5-T = C3H5-S 5.80E+51 -12.43 59200.0 //99DAV/LAW RRKM 100 ATM -High-P limit is the reported 100 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99039,34 +93052,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99091,28 +93104,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (92000000000.0, 'cm^3/(mol*s)'), - n = 0.54, - Ea = (23950, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C2H2+CH3 = C3H4-A+H 5.14E+09 0.86 22153.0 //99DAV/LAW RRKM 1 ATM -C2H2+CH3 = C3H4-A+H 1.33E+10 0.75 22811.0 //99DAV/LAW RRKM 2 ATM -C2H2+CH3 = C3H4-A+H 9.20E+10 0.54 23950.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99120,30 +93118,30 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99168,28 +93166,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (3.2e+31, 'cm^3/(mol*s)'), - n = -5.88, - Ea = (21500, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// -C3H4-A+H = C3H5-S 5.40E+29 -6.09 16300.0 //99DAV/LAW RRKM 1 ATM -C3H4-A+H = C3H5-S 2.60E+31 -6.23 18700.0 //99DAV/LAW RRKM 10 ATM -C3H4-A+H = C3H5-S 3.20E+31 -5.88 21500.0 //99DAV/LAW RRKM 100 ATM -High-P limit is the reported 100 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99197,30 +93180,30 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99245,28 +93228,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (6.98e+44, 'cm^3/(mol*s)'), - n = -9.7, - Ea = (14032, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// -C3H4-A+H = C3H5-T 9.46E+42 -9.43 11190.0 //99DAV/LAW RRKM 1 ATM -C3H4-A+H = C3H5-T 8.47E+43 -9.59 12462.0 //99DAV/LAW RRKM 2 ATM -C3H4-A+H = C3H5-T 6.98E+44 -9.70 14032.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99274,30 +93242,30 @@ reactant1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99322,28 +93290,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (7.34e+54, 'cm^3/(mol*s)'), - n = -12.09, - Ea = (26187, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// -C3H4-A+H = C3H5-A 1.52E+59 -13.54 26949.0 //99DAV/LAW RRKM 1 ATM -C3H4-A+H = C3H5-A 3.78E+57 -12.98 26785.0 //99DAV/LAW RRKM 2 ATM -C3H4-A+H = C3H5-A 7.34E+54 -12.09 26187.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99351,24 +93304,24 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CC3H4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {1,S} {2,D} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {1,S} {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99385,31 +93338,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1730000000000.0, 's^-1'), - n = 0.31, - Ea = (60015, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P = CC3H4 1.73E+12 0.31 60015.0 //99DAV/LAW RRKM KINF -C3H4-P = CC3H4 2.84E+45 -10.45 69284.0 //99DAV/LAW RRKM 0.4 ATM -C3H4-P = CC3H4 1.20E+44 -9.92 69250.0 //99DAV/LAW RRKM 1 ATM -C3H4-P = CC3H4 5.47E+42 -9.43 69089.0 //99DAV/LAW RRKM 2 ATM -C3H4-P = CC3H4 3.92E+40 -8.69 68706.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported KINF rate. -1000 ATM rate is also the reported KINF rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99417,24 +93352,24 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99445,24 +93380,13 @@ Arrhenius(A=(7.64e+59, 's^-1'), n=-13.59, Ea=(91817, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(3.12e+58, 's^-1'), n=-13.07, Ea=(92680, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(3.12e+58, 's^-1'), n=-13.07, Ea=(92680, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P = C3H4-A 5.81E+62 -14.63 91211.0 //99DAV/LAW RRKM 0.4 ATM -C3H4-P = C3H4-A 5.15E+60 -13.93 91117.0 //99DAV/LAW RRKM 1 ATM -C3H4-P = C3H4-A 7.64E+59 -13.59 91817.0 //99DAV/LAW RRKM 2 ATM -C3H4-P = C3H4-A 3.12E+58 -13.07 92680.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99470,34 +93394,34 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99517,28 +93441,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.93e+18, 'cm^3/(mol*s)'), - n = -1.01, - Ea = (11523, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P+H = C3H4-A+H 6.27E+17 -0.91 10079.0 //99DAV/LAW RRKM 1 ATM -C3H4-P+H = C3H4-A+H 1.50E+18 -1.00 10756.0 //99DAV/LAW RRKM 2 ATM -C3H4-P+H = C3H4-A+H 1.93E+18 -1.01 11523.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99546,30 +93455,30 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-T -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99594,28 +93503,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (9.62e+47, 'cm^3/(mol*s)'), - n = -10.55, - Ea = (15910, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P+H = C3H5-T 1.66E+47 -10.58 13690.0 //99DAV/LAW RRKM 1 ATM -C3H4-P+H = C3H5-T 5.04E+47 -10.61 14707.0 //99DAV/LAW RRKM 2 ATM -C3H4-P+H = C3H5-T 9.62E+47 -10.55 15910.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99623,30 +93517,30 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-S -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99666,28 +93560,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (9.7e+37, 'cm^3/(mol*s)'), - n = -7.63, - Ea = (13800, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P+H = C3H5-S 5.50E+28 -5.74 4300.0 //99DAV/LAW RRKM 1 ATM -C3H4-P+H = C3H5-S 1.00E+34 -6.88 8900.0 //99DAV/LAW RRKM 10 ATM -C3H4-P+H = C3H5-S 9.70E+37 -7.63 13800.0 //99DAV/LAW RRKM 100 ATM -High-P limit is the reported 100 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99695,30 +93574,30 @@ reactant1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99743,28 +93622,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (9.02e+59, 'cm^3/(mol*s)'), - n = -13.89, - Ea = (33953, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C3H4-P+H = C3H5-A 4.91E+60 -14.37 31644.0 //99DAV/LAW RRKM 1 ATM -C3H4-P+H = C3H5-A 3.04E+60 -14.19 32642.0 //99DAV/LAW RRKM 2 ATM -C3H4-P+H = C3H5-A 9.02E+59 -13.89 33953.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99772,34 +93636,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H4-P -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99824,28 +93688,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (251000000000.0, 'cm^3/(mol*s)'), - n = 0.56, - Ea = (15453, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C2H2+CH3 = C3H4-P+H 2.56E+09 1.10 13644.0 //99DAV/LAW RRKM 1 ATM -C2H2+CH3 = C3H4-P+H 2.07E+10 0.85 14415.0 //99DAV/LAW RRKM 2 ATM -C2H2+CH3 = C3H4-P+H 2.51E+11 0.56 15453.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported 5 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99853,24 +93702,24 @@ reactant1 = """ CC3H4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {1,S} {2,D} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {1,S} {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product1 = """ C3H4-A -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -99887,31 +93736,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1980000000000.0, 's^-1'), - n = 0.56, - Ea = (42240, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -CC3H4 = C3H4-A 1.98E+12 0.56 42240.0 //99DAV/LAW RRKM KINF -CC3H4 = C3H4-A 7.59E+40 -9.07 48831.0 //99DAV/LAW RRKM 0.4 ATM -CC3H4 = C3H4-A 4.89E+41 -9.17 49594.0 //99DAV/LAW RRKM 1 ATM -CC3H4 = C3H4-A 8.81E+41 -9.15 50073.0 //99DAV/LAW RRKM 2 ATM -CC3H4 = C3H4-A 4.33E+41 -8.93 50475.0 //99DAV/LAW RRKM 5 ATM -High-P limit is the reported KINF rate. -1000 ATM rate is also the reported KINF rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99919,34 +93750,34 @@ reactant1 = """ C3H3 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H612 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -99966,18 +93797,14 @@ T3 = (1340.6, 'K'), T1 = (60000, 'K'), T2 = (9769.8, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -99985,42 +93812,42 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -100036,19 +93863,13 @@ T1 = (1e-10, 'K'), T2 = (10000000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHLSCHLAEGER ET AL. -J. PHYS. CHEM. A 2004, 108:4247-4253 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100056,42 +93877,42 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ NC3H7 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -100107,19 +93928,13 @@ T1 = (1e-10, 'K'), T2 = (10000000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHLSCHLAEGER ET AL. -J. PHYS. CHEM. A 2004, 108:4247-4253 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100127,40 +93942,40 @@ reactant1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -100179,27 +93994,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (5.45e+30, 'cm^3/(mol*s)'), - n = -4.51, - Ea = (21877, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C4H6+H = C2H4+C2H3 1.46E+30 -4.34 21647.0 //97WAN/FRE 1 ATM -C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877.0 //97WAN/FRE 10 ATM -High-P limit is the reported 10 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100207,36 +94008,36 @@ reactant1 = """ C4H71-4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, product1 = """ C4H6 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -100245,22 +94046,13 @@ Arrhenius(A=(2.48e+53, 's^-1'), n=-12.3, Ea=(52000, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(1.85e+48, 's^-1'), n=-10.5, Ea=(51770, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(1.85e+48, 's^-1'), n=-10.5, Ea=(51770, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 -//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// -C4H71-4 = C4H6+H 2.48E+53 -12.30 52000.0 // 1ATM -C4H71-4 = C4H6+H 1.85E+48 -10.50 51770.0 //97WAN/FRE 10 ATM -High-P limit is the reported 10 atm rate. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100268,30 +94060,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C4H4 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, degeneracy = 1, kinetics = Troe( @@ -100311,18 +94103,14 @@ T3 = (56, 'K'), T1 = (580, 'K'), T2 = (4164, 'K'), - efficiencies = {'C': 2.0, '[C]=O': 1.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'C=C': 3.0, 'C#C': 3.0}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -LASKIN ET AL. IJCK 32 589-614 2000 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100330,42 +94118,42 @@ reactant1 = """ IC4H10 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ IC3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -100376,19 +94164,13 @@ T1 = (1e-10, 'K'), T2 = (10000000000.0, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HEALY ET AL C&F, 155: 451 461 (2008) -OEHLSCHLAEGER ET AL. -J. PHYS. CHEM. A 2004, 108:4247-4253 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100396,30 +94178,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Troe( @@ -100434,18 +94216,14 @@ T3 = (555.11, 'K'), T1 = (8336780000.0, 'K'), T2 = (8213940000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100453,30 +94231,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -100491,18 +94269,14 @@ T3 = (357.541, 'K'), T1 = (9918710000.0, 'K'), T2 = (3289900000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100510,30 +94284,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -100548,18 +94322,14 @@ T3 = (6490130000.0, 'K'), T1 = (618.799, 'K'), T2 = (6710100000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100567,30 +94337,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OCHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -100605,18 +94375,14 @@ T3 = (4734.1, 'K'), T1 = (9330200000.0, 'K'), T2 = (1786000000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100624,30 +94390,30 @@ reactant1 = """ CH3OCHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -100662,18 +94428,14 @@ T3 = (7499100000.0, 'K'), T1 = (647.04, 'K'), T2 = (669800000.0, 'K'), - efficiencies = {'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, 'C(=O)=O': 5.4, '[C]=O': 2.7}, + efficiencies = {'O=C=O': 5.4, 'O': 6.0, '[H][H]': 3.0, '[He]': 1.2, '[O][O]': 1.1, '[C]=O': 2.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100681,38 +94443,38 @@ reactant1 = """ C3H5-A -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C4H8-1 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, degeneracy = 1, kinetics = Troe( @@ -100732,19 +94494,13 @@ T3 = (1606, 'K'), T1 = (60000, 'K'), T2 = (6118.4, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Dooley\\methylformate_all_N2bathgas.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -REV 3E13 0.0 0.0 -LASKIN ET AL. IJCK 32 589-614 2000 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/ERC-FoundationFuelv0.9.py b/input/kinetics/libraries/ERC-FoundationFuelv0.9.py index 0e39f6f8fa..3c960d041f 100644 --- a/input/kinetics/libraries/ERC-FoundationFuelv0.9.py +++ b/input/kinetics/libraries/ERC-FoundationFuelv0.9.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = @@ -38,17 +36,13 @@ n = 0, Ea = (15310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -92,17 +86,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -137,17 +127,13 @@ n = 1.51, Ea = (3437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -179,20 +165,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (31959, 'cm^3/(mol*s)'), - n = 2.4199999999999999, + n = 2.42, Ea = (-1928, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -231,21 +213,17 @@ """, degeneracy = 1, kinetics = Arrhenius( - A = (4.1713000000000001e+25, 'cm^3/(mol*s)'), - n = -2.4399999999999999, + A = (4.1713e+25, 'cm^3/(mol*s)'), + n = -2.44, Ea = (120200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -277,20 +255,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (3507000.0, 'cm^3/(mol*s)'), - n = 2.0870000000000002, + n = 2.087, Ea = (-1455, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -325,17 +299,13 @@ n = 0, Ea = (300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -370,17 +340,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -415,17 +381,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -473,17 +435,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -533,17 +491,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -580,17 +534,13 @@ n = 0, Ea = (3970, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -627,17 +577,13 @@ n = 0, Ea = (7950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -669,17 +615,18 @@ 3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9630000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9630000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -729,17 +676,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -747,8 +690,8 @@ reactant1 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ @@ -774,17 +717,13 @@ n = 0, Ea = (47700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -792,8 +731,8 @@ reactant1 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ @@ -817,30 +756,21 @@ duplicate = True, kinetics = MultiArrhenius( arrhenius = [ - Arrhenius( - A = (65424, 'cm^3/(mol*s)'), - n = 2.0529999999999999, - Ea = (-356, 'cal/mol'), - T0 = (1, 'K'), - ), + Arrhenius(A=(65424, 'cm^3/(mol*s)'), n=2.053, Ea=(-356, 'cal/mol'), T0=(1, 'K')), Arrhenius( A = (5356800000000.0, 'cm^3/(mol*s)'), - n = -0.66400000000000003, + n = -0.664, Ea = (332, 'cal/mol'), T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -848,8 +778,8 @@ reactant1 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ @@ -874,20 +804,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (157000, 'cm^3/(mol*s)'), - n = 2.1800000000000002, + n = 2.18, Ea = (17944, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -913,8 +839,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -922,17 +848,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -958,8 +880,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -967,17 +889,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1012,17 +930,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1050,8 +964,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1059,17 +973,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1097,26 +1007,22 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( A = (79396000000.0, 'cm^3/(mol*s)'), - n = 0.52100000000000002, + n = 0.521, Ea = (-521, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1140,8 +1046,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1149,17 +1055,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1183,8 +1085,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1192,17 +1094,13 @@ n = 0, Ea = (636, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1210,8 +1108,8 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ @@ -1235,17 +1133,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1253,8 +1147,8 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ @@ -1269,8 +1163,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1278,17 +1172,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1296,8 +1186,8 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ @@ -1323,17 +1213,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1341,8 +1227,8 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ @@ -1359,8 +1245,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1368,17 +1254,13 @@ n = 0, Ea = (3320, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1386,8 +1268,8 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ @@ -1415,17 +1297,13 @@ n = 0, Ea = (-884, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1433,8 +1311,8 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ @@ -1457,20 +1335,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (184000000.0, 'cm^3/(mol*s)'), - n = 1.4299999999999999, + n = 1.43, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1478,8 +1352,8 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ @@ -1502,20 +1376,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (278390000.0, 'cm^3/(mol*s)'), - n = 1.4299999999999999, + n = 1.43, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1523,8 +1393,8 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ @@ -1535,8 +1405,8 @@ product1 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ @@ -1547,20 +1417,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (184000000.0, 'cm^3/(mol*s)'), - n = 1.4299999999999999, + n = 1.43, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1568,8 +1434,8 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ @@ -1590,27 +1456,23 @@ product3 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, kinetics = Arrhenius( A = (283650000.0, 'cm^3/(mol*s)'), - n = 1.4299999999999999, + n = 1.43, Ea = (1200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1618,8 +1480,8 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ @@ -1638,8 +1500,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1647,17 +1509,13 @@ n = 1.51, Ea = (-715, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1666,8 +1524,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ @@ -1687,8 +1545,8 @@ product3 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -1697,17 +1555,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1716,8 +1570,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ @@ -1744,17 +1598,13 @@ n = 0.12, Ea = (-162, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1763,8 +1613,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ @@ -1775,8 +1625,8 @@ product1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ @@ -1786,17 +1636,18 @@ 3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(863000, 'cm^3/(mol*s)'), n=2.02, Ea=(6776, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (863000, 'cm^3/(mol*s)'), + n = 2.02, + Ea = (6776, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1805,8 +1656,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ @@ -1835,17 +1686,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1854,8 +1701,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ @@ -1877,17 +1724,18 @@ 4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(583000, 'cm^3/(mol*s)'), n=2, Ea=(7230, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (583000, 'cm^3/(mol*s)'), + n = 2, + Ea = (7230, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1896,8 +1744,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ @@ -1919,8 +1767,8 @@ product3 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -1929,17 +1777,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -1948,8 +1792,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ @@ -1981,17 +1825,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2000,8 +1840,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ @@ -2029,17 +1869,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2048,8 +1884,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ @@ -2074,17 +1910,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2093,14 +1925,14 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ @@ -2121,17 +1953,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2140,15 +1968,15 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ @@ -2175,17 +2003,13 @@ n = 0, Ea = (10989, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2194,15 +2018,15 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ @@ -2213,10 +2037,10 @@ product2 = """ H2CC -1 C 2S 0 {2,D} -2 C 0 0 {1,D} {3,S} {4,S} -3 H 0 0 {2,S} -4 H 0 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2224,17 +2048,13 @@ n = 0, Ea = (11944, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2254,8 +2074,8 @@ product1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ @@ -2269,17 +2089,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2309,8 +2125,8 @@ product3 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -2319,17 +2135,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2366,17 +2178,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2413,17 +2221,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2445,8 +2249,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ @@ -2460,17 +2264,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2493,8 +2293,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ @@ -2509,17 +2309,13 @@ n = 0, Ea = (-431, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2558,17 +2354,13 @@ n = 0.25, Ea = (-935, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2606,20 +2398,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (129000000000000.0, 'cm^3/(mol*s)'), - n = -0.13800000000000001, + n = -0.138, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2634,21 +2422,21 @@ reactant2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2656,17 +2444,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2689,8 +2473,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ @@ -2705,17 +2489,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2737,8 +2517,8 @@ product1 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ @@ -2754,17 +2534,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2798,20 +2574,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (61935000.0, 'cm^3/(mol*s)'), - n = 1.8999999999999999, + n = 1.9, Ea = (2742, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2845,20 +2617,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (413920000000.0, 'cm^3/(mol*s)'), - n = 0.56999999999999995, + n = 0.57, Ea = (2762, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2894,20 +2662,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (76558000.0, 'cm^3/(mol*s)'), - n = 1.6299999999999999, + n = 1.63, Ea = (-1055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2941,17 +2705,18 @@ 3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(404550, 'cm^3/(mol*s)'), n=2.5, Ea=(36460, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (404550, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (36460, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -2987,17 +2752,18 @@ 4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(82118, 'cm^3/(mol*s)'), n=2.5, Ea=(10210, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (82118, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10210, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3013,8 +2779,8 @@ reactant2 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ @@ -3024,11 +2790,11 @@ product2 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3036,17 +2802,13 @@ n = 0, Ea = (-517, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3063,8 +2825,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ @@ -3083,21 +2845,17 @@ """, degeneracy = 1, kinetics = Arrhenius( - A = (0.073999999999999996, 'cm^3/(mol*s)'), + A = (0.074, 'cm^3/(mol*s)'), n = 4.21, Ea = (1120, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3138,17 +2896,13 @@ n = 0, Ea = (-550, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3186,20 +2940,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (5400, 'cm^3/(mol*s)'), - n = 2.8100000000000001, + n = 2.81, Ea = (5862, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3215,10 +2965,10 @@ reactant2 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, product1 = @@ -3241,20 +2991,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (5400, 'cm^3/(mol*s)'), - n = 2.8100000000000001, + n = 2.81, Ea = (5862, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3291,17 +3037,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3333,8 +3075,8 @@ product3 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -3343,17 +3085,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3376,8 +3114,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ @@ -3389,20 +3127,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (44402, 'cm^3/(mol*s)'), - n = 2.5699999999999998, + n = 2.57, Ea = (3998, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3438,20 +3172,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (5.2872e+17, 'cm^3/(mol*s)'), - n = -1.3400000000000001, + n = -1.34, Ea = (1417, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3490,17 +3220,13 @@ n = 0.5, Ea = (-1755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3541,17 +3267,13 @@ n = 1.49, Ea = (-1673, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3592,17 +3314,13 @@ n = 0, Ea = (-590, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3641,17 +3359,13 @@ n = 0, Ea = (28297, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3687,20 +3401,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (112.44, 'cm^3/(mol*s)'), - n = 2.8599999999999999, + n = 2.86, Ea = (9768, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3737,17 +3447,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3763,8 +3469,8 @@ reactant2 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ @@ -3774,10 +3480,10 @@ product2 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, degeneracy = 1, @@ -3786,17 +3492,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3813,8 +3515,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ @@ -3837,17 +3539,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3888,17 +3586,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3938,20 +3632,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (7845000000000.0, 'cm^3/(mol*s)'), - n = 0.10000000000000001, + n = 0.1, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -3983,8 +3673,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3992,17 +3682,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4041,21 +3727,17 @@ """, degeneracy = 1, kinetics = Arrhenius( - A = (33.015999999999998, 'cm^3/(mol*s)'), - n = 3.3599999999999999, + A = (33.016, 'cm^3/(mol*s)'), + n = 3.36, Ea = (4310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4091,20 +3773,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (41500000.0, 'cm^3/(mol*s)'), - n = 1.6299999999999999, + n = 1.63, Ea = (1924, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4143,17 +3821,13 @@ n = 0, Ea = (596, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4192,17 +3866,13 @@ n = 0.5, Ea = (-110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4238,20 +3908,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (262000000000000.0, 'cm^3/(mol*s)'), - n = -0.23000000000000001, + n = -0.23, Ea = (1070, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4290,17 +3956,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4341,17 +4003,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4392,17 +4050,13 @@ n = 0, Ea = (1750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4447,17 +4101,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4474,8 +4124,8 @@ reactant2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ @@ -4498,17 +4148,13 @@ n = 0, Ea = (11000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4547,17 +4193,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4596,17 +4238,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4642,20 +4280,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (32800000000000.0, 'cm^3/(mol*s)'), - n = -0.089999999999999997, + n = -0.09, Ea = (610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4694,17 +4328,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4745,17 +4375,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4796,17 +4422,13 @@ n = 0, Ea = (3736, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4851,17 +4473,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4895,17 +4513,18 @@ 2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(497340, 'cm^3/(mol*s)'), n=2.5, Ea=(9588, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (497340, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (9588, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4941,20 +4560,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (665280000.0, 'cm^3/(mol*s)'), - n = 1.5600000000000001, + n = 1.56, Ea = (8485, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -4992,20 +4607,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (968000, 'cm^3/(mol*s)'), - n = 2.1819999999999999, + n = 2.182, Ea = (2446, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5043,17 +4654,18 @@ 4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47846, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47846, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5070,8 +4682,8 @@ reactant2 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ @@ -5094,17 +4706,13 @@ n = 0, Ea = (-397, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5122,8 +4730,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ @@ -5142,17 +4750,18 @@ 4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2460000.0, 'cm^3/(mol*s)'), n=2, Ea=(8270, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2460000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (8270, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5195,17 +4804,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5248,17 +4853,13 @@ n = 0, Ea = (600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5299,17 +4900,13 @@ n = 1.24, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5350,17 +4947,13 @@ n = 1.24, Ea = (5860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5401,17 +4994,13 @@ n = 0, Ea = (5306, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5452,17 +5041,13 @@ n = 0, Ea = (9040, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5505,17 +5090,13 @@ n = 1.8, Ea = (-596, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5555,20 +5136,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (1000000.0, 'cm^3/(mol*s)'), - n = 2.1000000000000001, + n = 2.1, Ea = (497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5611,17 +5188,13 @@ n = 2.27, Ea = (42760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5662,21 +5235,17 @@ """, degeneracy = 1, kinetics = Arrhenius( - A = (2.2799999999999999e-05, 'cm^3/(mol*s)'), - n = 5.0599999999999996, + A = (2.28e-05, 'cm^3/(mol*s)'), + n = 5.06, Ea = (10213, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5717,21 +5286,17 @@ """, degeneracy = 1, kinetics = Arrhenius( - A = (0.033399999999999999, 'cm^3/(mol*s)'), - n = 4.1200000000000001, + A = (0.0334, 'cm^3/(mol*s)'), + n = 4.12, Ea = (16233, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5749,8 +5314,8 @@ reactant2 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ @@ -5771,20 +5336,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (9.04e+18, 'cm^3/(mol*s)'), - n = -1.9299999999999999, + n = -1.93, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5803,8 +5364,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ @@ -5826,20 +5387,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (32, 'cm^3/(mol*s)'), - n = 3.2000000000000002, + n = 3.2, Ea = (7175, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5858,8 +5415,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ @@ -5881,20 +5438,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (14.5, 'cm^3/(mol*s)'), - n = 3.1000000000000001, + n = 3.1, Ea = (6940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5939,17 +5492,13 @@ n = 0, Ea = (-550, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -5994,17 +5543,13 @@ n = 0, Ea = (-550, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6048,20 +5593,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (665, 'cm^3/(mol*s)'), - n = 3.0299999999999998, + n = 3.03, Ea = (8720, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6103,17 +5644,18 @@ 5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(21500, 'cm^3/(mol*s)'), n=2.27, Ea=(8710, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (21500, 'cm^3/(mol*s)'), + n = 2.27, + Ea = (8710, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6158,17 +5700,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6213,17 +5751,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6241,10 +5775,10 @@ reactant2 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, product1 = @@ -6269,20 +5803,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (32, 'cm^3/(mol*s)'), - n = 3.2000000000000002, + n = 3.2, Ea = (7175, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6300,10 +5830,10 @@ reactant2 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, product1 = @@ -6328,20 +5858,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (14.5, 'cm^3/(mol*s)'), - n = 3.1000000000000001, + n = 3.1, Ea = (6940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6361,14 +5887,14 @@ product1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6376,17 +5902,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6423,17 +5945,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6467,20 +5985,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (2110000.0, 'cm^3/(mol*s)'), - n = 2.3199999999999998, + n = 2.32, Ea = (882, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6508,26 +6022,22 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( A = (161860000000000.0, 'cm^3/(mol*s)'), - n = -0.34999999999999998, + n = -0.35, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6555,8 +6065,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6564,17 +6074,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6600,14 +6106,14 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6615,17 +6121,13 @@ n = -0.112, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6646,8 +6148,8 @@ product1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ @@ -6662,17 +6164,13 @@ n = 0, Ea = (1113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6700,14 +6198,14 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6715,17 +6213,13 @@ n = 0, Ea = (854, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6741,14 +6235,14 @@ reactant2 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ @@ -6764,17 +6258,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6791,23 +6281,23 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6815,17 +6305,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6849,14 +6335,14 @@ product1 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ @@ -6872,17 +6358,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6916,20 +6398,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (846040000.0, 'cm^3/(mol*s)'), - n = 1.3999999999999999, + n = 1.4, Ea = (2206, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -6950,33 +6428,29 @@ product1 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( A = (214090000.0, 'cm^3/(mol*s)'), - n = 1.3999999999999999, + n = 1.4, Ea = (2206, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7003,29 +6477,25 @@ product2 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( A = (0.85746, 'cm^3/(mol*s)'), - n = 3.5659999999999998, + n = 3.566, Ea = (-2370, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7061,20 +6531,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (2630000.0, 'cm^3/(mol*s)'), - n = 2.1400000000000001, + n = 2.14, Ea = (17060, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7104,26 +6570,22 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( A = (614000, 'cm^3/(mol*s)'), - n = 1.6200000000000001, + n = 1.62, Ea = (-731, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7131,10 +6593,10 @@ reactant1 = """ H2CC -1 C 2S 0 {2,D} -2 C 0 0 {1,D} {3,S} {4,S} -3 H 0 0 {2,S} -4 H 0 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ @@ -7160,17 +6622,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7178,10 +6636,10 @@ reactant1 = """ H2CC -1 C 2S 0 {2,D} -2 C 0 0 {1,D} {3,S} {4,S} -3 H 0 0 {2,S} -4 H 0 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ @@ -7192,11 +6650,11 @@ product1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ @@ -7209,17 +6667,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7227,10 +6681,10 @@ reactant1 = """ H2CC -1 C 2S 0 {2,D} -2 C 0 0 {1,D} {3,S} {4,S} -3 H 0 0 {2,S} -4 H 0 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ @@ -7258,17 +6712,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7276,11 +6726,11 @@ reactant1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ @@ -7304,20 +6754,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (42000000.0, 'cm^3/(mol*s)'), - n = 1.8999999999999999, + n = 1.9, Ea = (11850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7325,11 +6771,11 @@ reactant1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ @@ -7347,8 +6793,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -7356,17 +6802,13 @@ n = 1.45, Ea = (2780, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7374,11 +6816,11 @@ reactant1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ @@ -7405,17 +6847,13 @@ n = 0, Ea = (10300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7423,11 +6861,11 @@ reactant1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ @@ -7438,8 +6876,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ @@ -7454,17 +6892,13 @@ n = 0, Ea = (1351, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7472,11 +6906,11 @@ reactant1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ @@ -7503,17 +6937,13 @@ n = 0, Ea = (1351, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7521,11 +6951,11 @@ reactant1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ @@ -7535,8 +6965,8 @@ product1 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ @@ -7552,17 +6982,13 @@ n = 0, Ea = (1351, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7570,11 +6996,11 @@ reactant1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ @@ -7600,20 +7026,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (11200, 'cm^3/(mol*s)'), - n = 2.7400000000000002, + n = 2.74, Ea = (2220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7621,11 +7043,11 @@ reactant1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ @@ -7654,17 +7076,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7672,11 +7090,11 @@ reactant1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ @@ -7696,8 +7114,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -7705,17 +7123,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7723,32 +7137,32 @@ reactant1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -7756,17 +7170,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7774,10 +7184,10 @@ reactant1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, reactant2 = @@ -7805,17 +7215,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7823,10 +7229,10 @@ reactant1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, reactant2 = @@ -7837,10 +7243,10 @@ product1 = """ H2CC -1 C 2S 0 {2,D} -2 C 0 0 {1,D} {3,S} {4,S} -3 H 0 0 {2,S} -4 H 0 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ @@ -7854,17 +7260,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7872,10 +7274,10 @@ reactant1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, reactant2 = @@ -7891,11 +7293,11 @@ product2 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -7903,17 +7305,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7921,10 +7319,10 @@ reactant1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, reactant2 = @@ -7954,17 +7352,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -7972,10 +7366,10 @@ reactant1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, reactant2 = @@ -8005,17 +7399,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8023,10 +7413,10 @@ reactant1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, reactant2 = @@ -8038,12 +7428,12 @@ product1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ @@ -8056,17 +7446,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8074,10 +7460,10 @@ reactant1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, reactant2 = @@ -8107,17 +7493,13 @@ n = -1.04, Ea = (827, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8125,10 +7507,10 @@ reactant1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, reactant2 = @@ -8155,20 +7537,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (14164000000.0, 'cm^3/(mol*s)'), - n = 0.65600000000000003, + n = 0.656, Ea = (848, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8176,10 +7554,10 @@ reactant1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, reactant2 = @@ -8206,20 +7584,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (3690, 'cm^3/(mol*s)'), - n = 2.3999999999999999, + n = 2.4, Ea = (1778, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8227,10 +7601,10 @@ reactant1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, reactant2 = @@ -8264,17 +7638,13 @@ n = 0, Ea = (-765, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8315,17 +7685,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8348,11 +7714,11 @@ product1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ @@ -8366,17 +7732,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8399,12 +7761,12 @@ product1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ @@ -8417,17 +7779,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8456,8 +7814,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product3 = """ @@ -8473,17 +7831,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8514,11 +7868,11 @@ product2 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8526,17 +7880,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8579,17 +7929,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8619,8 +7965,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ @@ -8637,17 +7983,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8655,12 +7997,12 @@ reactant1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ @@ -8688,17 +8030,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8706,12 +8044,12 @@ reactant1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ @@ -8721,11 +8059,11 @@ product1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ @@ -8739,17 +8077,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8757,12 +8091,12 @@ reactant1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ @@ -8790,17 +8124,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8808,12 +8138,12 @@ reactant1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ @@ -8824,11 +8154,11 @@ product1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ @@ -8843,17 +8173,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8861,12 +8187,12 @@ reactant1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ @@ -8885,8 +8211,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ @@ -8900,17 +8226,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8918,12 +8240,12 @@ reactant1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ @@ -8959,17 +8281,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -8977,12 +8295,12 @@ reactant1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ @@ -9000,11 +8318,11 @@ product2 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9012,17 +8330,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9030,12 +8344,12 @@ reactant1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ @@ -9057,11 +8371,11 @@ product2 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9069,17 +8383,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9087,12 +8397,12 @@ reactant1 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, reactant2 = @@ -9119,20 +8429,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (2050000000.0, 'cm^3/(mol*s)'), - n = 1.1599999999999999, + n = 1.16, Ea = (2405, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9140,12 +8446,12 @@ reactant1 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, reactant2 = @@ -9156,12 +8462,12 @@ product1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ @@ -9172,20 +8478,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (2050000000.0, 'cm^3/(mol*s)'), - n = 1.1599999999999999, + n = 1.16, Ea = (2405, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9193,12 +8495,12 @@ reactant1 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, reactant2 = @@ -9228,17 +8530,13 @@ n = 0, Ea = (1808, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9246,12 +8544,12 @@ reactant1 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, reactant2 = @@ -9268,12 +8566,12 @@ product2 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9281,17 +8579,13 @@ n = 0, Ea = (1808, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9299,12 +8593,12 @@ reactant1 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, reactant2 = @@ -9316,12 +8610,12 @@ product1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ @@ -9333,20 +8627,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (269000000.0, 'cm^3/(mol*s)'), - n = 1.3500000000000001, + n = 1.35, Ea = (-1574, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9354,12 +8644,12 @@ reactant1 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, reactant2 = @@ -9378,25 +8668,26 @@ product2 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37560, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (120000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (37560, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9404,12 +8695,12 @@ reactant1 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, reactant2 = @@ -9422,12 +8713,12 @@ product1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ @@ -9438,17 +8729,18 @@ 4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9456,12 +8748,12 @@ reactant1 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, reactant2 = @@ -9475,12 +8767,12 @@ product1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ @@ -9497,17 +8789,13 @@ n = 1.77, Ea = (5920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9530,10 +8818,10 @@ product1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, product2 = @@ -9544,21 +8832,17 @@ """, degeneracy = 1, kinetics = Arrhenius( - A = (214.31999999999999, 'cm^3/(mol*s)'), - n = 3.6200000000000001, + A = (214.32, 'cm^3/(mol*s)'), + n = 3.62, Ea = (11270, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9596,20 +8880,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (8130000.0, 'cm^3/(mol*s)'), - n = 1.8799999999999999, + n = 1.88, Ea = (183, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9647,20 +8927,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (3622300000.0, 'cm^3/(mol*s)'), - n = 0.90700000000000003, + n = 0.907, Ea = (839, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9684,8 +8960,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ @@ -9698,20 +8974,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (13804, 'cm^3/(mol*s)'), - n = 2.6200000000000001, + n = 2.62, Ea = (459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9735,10 +9007,10 @@ product1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, product2 = @@ -9751,20 +9023,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (23415, 'cm^3/(mol*s)'), - n = 2.7450000000000001, + n = 2.745, Ea = (2216, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9790,10 +9058,10 @@ product1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, product2 = @@ -9808,20 +9076,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (60200000.0, 'cm^3/(mol*s)'), - n = 1.5600000000000001, + n = 1.56, Ea = (16630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9864,17 +9128,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9917,17 +9177,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -9956,12 +9212,12 @@ product2 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, degeneracy = 1, @@ -9970,17 +9226,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10023,17 +9275,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10075,20 +9323,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (14100000.0, 'cm^3/(mol*s)'), - n = 1.0900000000000001, + n = 1.09, Ea = (-1975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10137,17 +9381,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10193,20 +9433,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (5500, 'cm^3/(mol*s)'), - n = 2.8100000000000001, + n = 2.81, Ea = (5860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10256,20 +9492,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (32, 'cm^3/(mol*s)'), - n = 3.2000000000000002, + n = 3.2, Ea = (7175, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10311,20 +9543,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (113510000.0, 'cm^3/(mol*s)'), - n = 1.8999999999999999, + n = 1.9, Ea = (7530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10366,20 +9594,16 @@ degeneracy = 1, kinetics = Arrhenius( A = (167790, 'cm^3/(mol*s)'), - n = 2.7999999999999998, + n = 2.8, Ea = (5803, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10421,17 +9645,18 @@ 3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9543500.0, 'cm^3/(mol*s)'), n=2, Ea=(994, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9543500.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (994, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10451,8 +9676,8 @@ reactant2 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ @@ -10478,17 +9703,13 @@ n = 0, Ea = (-262, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10537,17 +9758,13 @@ n = 0, Ea = (-660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10609,17 +9826,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10644,22 +9857,18 @@ kinetics = ThirdBody( arrheniusLow = Arrhenius( A = (3.8426e+19, 'cm^3/(mol*s)'), - n = -1.3999999999999999, + n = -1.4, Ea = (104390, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O=C=O': 3.7999999999999998, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.8999999999999999, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10688,18 +9897,14 @@ Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O=C=O': 3.7999999999999998, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.8999999999999999, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10728,18 +9933,14 @@ Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O=C=O': 3.7999999999999998, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, '[C]=O': 1.8999999999999999, '[Ar]': 0.75}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, '[C]=O': 1.9, '[Ar]': 0.75}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10765,23 +9966,19 @@ degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius( - A = (1.4502000000000001e+28, 'cm^3/(mol*s)'), - n = -3.3220000000000001, + A = (1.4502e+28, 'cm^3/(mol*s)'), + n = -3.322, Ea = (120800, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O=C=O': 3.7999999999999998, 'O': 0.0, '[H][H]': 3.0, '[He]': 0.22, '[O][O]': 1.5, 'N#N': 2.0, '[C]=O': 1.8999999999999999, '[Ar]': 0.35999999999999999}, + efficiencies = {'O=C=O': 3.8, 'O': 0.0, '[H][H]': 3.0, '[He]': 0.22, '[O][O]': 1.5, 'N#N': 2.0, '[C]=O': 1.9, '[Ar]': 0.36}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10822,18 +10019,14 @@ T3 = (30, 'K'), T1 = (90000, 'K'), T2 = (90000, 'K'), - efficiencies = {'O=C=O': 2.02, 'O': 12.359999999999999, '[H][H]': 1.0800000000000001, '[He]': 0.56999999999999995, '[O][O]': 0.54000000000000004, '[C]=O': 1.0800000000000001, '[Ar]': 0.39000000000000001}, + efficiencies = {'O=C=O': 2.02, 'O': 12.36, '[H][H]': 1.08, '[He]': 0.57, '[O][O]': 0.54, '[C]=O': 1.08, '[Ar]': 0.39}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10862,32 +10055,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (1982000000000.0, 's^-1'), - n = 0.90000000000000002, + n = 0.9, Ea = (48750, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (2.4676000000000002e+24, 'cm^3/(mol*s)'), - n = -2.2999999999999998, + A = (2.4676e+24, 'cm^3/(mol*s)'), + n = -2.3, Ea = (48750, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.57999999999999996, + alpha = 0.58, T3 = (30, 'K'), T1 = (90000, 'K'), T2 = (90000, 'K'), - efficiencies = {'OO': 7.7000000000000002, 'O=C=O': 1.6000000000000001, 'O': 7.5, '[H][H]': 3.7000000000000002, '[He]': 0.65000000000000002, '[O][O]': 1.2, 'N#N': 1.5, '[C]=O': 2.7999999999999998}, + efficiencies = {'OO': 7.7, 'O=C=O': 1.6, 'O': 7.5, '[H][H]': 3.7, '[He]': 0.65, '[O][O]': 1.2, 'N#N': 1.5, '[C]=O': 2.8}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10895,8 +10084,8 @@ reactant1 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ @@ -10920,22 +10109,18 @@ ), arrheniusLow = Arrhenius( A = (4.0376e+21, 'cm^6/(mol^2*s)'), - n = -2.1000000000000001, + n = -2.1, Ea = (5500, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.8999999999999999, 'O=C=O': 3.7999999999999998, 'O': 12.0, '[Ar]': 0.87}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0, '[Ar]': 0.87}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10955,8 +10140,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -10966,18 +10151,14 @@ Ea = (17734, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 9.5500000000000007, 'C=O': 2.5, '[He]': 0.94999999999999996, '[C]=O': 1.5, '[Ar]': 1.02}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 9.55, 'C=O': 2.5, '[He]': 0.95, '[C]=O': 1.5, '[Ar]': 1.02}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -10985,8 +10166,8 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ @@ -11006,32 +10187,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (51659000000000.0, 'cm^3/(mol*s)'), - n = 0.14999999999999999, + n = 0.15, Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (2.4469999999999998e+22, 'cm^6/(mol^2*s)'), - n = -1.6000000000000001, + A = (2.447e+22, 'cm^6/(mol^2*s)'), + n = -1.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.51400000000000001, + alpha = 0.514, T3 = (152, 'K'), T1 = (22850, 'K'), T2 = (10350, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11039,14 +10216,14 @@ reactant1 = """ CH -1 C 3 0 {2,S} -2 H 0 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ @@ -11060,7 +10237,7 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (1020000000000000.0, 'cm^3/(mol*s)'), - n = -0.40000000000000002, + n = -0.4, Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), @@ -11070,22 +10247,18 @@ Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.40000000000000002, + alpha = 0.4, T3 = (30, 'K'), T1 = (90000, 'K'), T2 = (90000, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11094,8 +10267,8 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ @@ -11114,32 +10287,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (21300000000000.0, 'cm^3/(mol*s)'), - n = 0.32000000000000001, + n = 0.32, Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (1.3900000000000001e+34, 'cm^6/(mol^2*s)'), + A = (1.39e+34, 'cm^6/(mol^2*s)'), n = -5.04, Ea = (7400, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.40500000000000003, + alpha = 0.405, T3 = (258, 'K'), T1 = (2811, 'K'), T2 = (9908, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11172,32 +10341,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (4.82e+17, 'cm^3/(mol*s)'), - n = -1.1599999999999999, + n = -1.16, Ea = (1145, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (1.8799999999999998e+38, 'cm^6/(mol^2*s)'), - n = -6.3600000000000003, + A = (1.88e+38, 'cm^6/(mol^2*s)'), + n = -6.36, Ea = (5040, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.60270000000000001, + alpha = 0.6027, T3 = (208, 'K'), T1 = (3922, 'K'), T2 = (10180, 'K'), efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11226,32 +10391,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (308390000000000.0, 'cm^3/(mol*s)'), - n = -0.033000000000000002, + n = -0.033, Ea = (-142, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (6.9469999999999997e+34, 'cm^6/(mol^2*s)'), - n = -5.5330000000000004, + A = (6.947e+34, 'cm^6/(mol^2*s)'), + n = -5.533, Ea = (6128, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.78200000000000003, + alpha = 0.782, T3 = (271, 'K'), T1 = (2755, 'K'), T2 = (6570, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11273,34 +10434,30 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(37000000000000.0, 's^-1'), n=0, Ea=(71976, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( - A = (4.4000000000000001e+38, 'cm^3/(mol*s)'), - n = -6.0999999999999996, + A = (4.4e+38, 'cm^3/(mol*s)'), + n = -6.1, Ea = (94000, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.93200000000000005, + alpha = 0.932, T3 = (197, 'K'), T1 = (1540, 'K'), T2 = (10300, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11336,27 +10493,23 @@ T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (4.6787000000000002e+24, 'cm^6/(mol^2*s)'), - n = -2.1699999999999999, + A = (4.6787e+24, 'cm^6/(mol^2*s)'), + n = -2.17, Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), alpha = 0.124, T3 = (1801, 'K'), - T1 = (33.100000000000001, 'K'), + T1 = (33.1, 'K'), T2 = (90000, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11389,32 +10542,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (3.3647e+18, 'cm^3/(mol*s)'), - n = -1.4299999999999999, + n = -1.43, Ea = (1330, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (4.8240000000000002e+36, 'cm^6/(mol^2*s)'), - n = -5.9199999999999999, + A = (4.824e+36, 'cm^6/(mol^2*s)'), + n = -5.92, Ea = (3140, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.41199999999999998, + alpha = 0.412, T3 = (195, 'K'), T1 = (5900, 'K'), T2 = (6394, 'K'), efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11450,33 +10599,29 @@ degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius( - A = (21200000000000000.0, 'cm^3/(mol*s)'), - n = -0.96999999999999997, + A = (2.12e+16, 'cm^3/(mol*s)'), + n = -0.97, Ea = (620, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (1.7700000000000001e+50, 'cm^6/(mol^2*s)'), - n = -9.6699999999999999, + A = (1.77e+50, 'cm^6/(mol^2*s)'), + n = -9.67, Ea = (6220, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.53249999999999997, + alpha = 0.5325, T3 = (151, 'K'), T1 = (1038, 'K'), T2 = (4970, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11517,17 +10662,13 @@ T1 = (1413, 'K'), T2 = (90000, 'K'), efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11560,32 +10701,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (2430000000000.0, 'cm^3/(mol*s)'), - n = 0.51500000000000001, + n = 0.515, Ea = (50, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (4.6600000000000002e+41, 'cm^6/(mol^2*s)'), - n = -7.4400000000000004, + A = (4.66e+41, 'cm^6/(mol^2*s)'), + n = -7.44, Ea = (14080, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.69999999999999996, + alpha = 0.7, T3 = (30, 'K'), T1 = (90000, 'K'), T2 = (90000, 'K'), efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11616,32 +10753,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (280000000000000.0, 's^-1'), - n = -0.72999999999999998, + n = -0.73, Ea = (32820, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (6.0199999999999996e+33, 'cm^3/(mol*s)'), - n = -5.3899999999999997, + A = (6.02e+33, 'cm^3/(mol*s)'), + n = -5.39, Ea = (36200, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.95999999999999996, - T3 = (67.599999999999994, 'K'), + alpha = 0.96, + T3 = (67.6, 'K'), T1 = (1855, 'K'), T2 = (7543, 'K'), efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11679,27 +10812,23 @@ T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (4.3600000000000004e+31, 'cm^6/(mol^2*s)'), - n = -4.6500000000000004, + A = (4.36e+31, 'cm^6/(mol^2*s)'), + n = -4.65, Ea = (5080, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.59999999999999998, + alpha = 0.6, T3 = (30, 'K'), T1 = (90000, 'K'), T2 = (90000, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11728,32 +10857,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (22500000000000.0, 'cm^3/(mol*s)'), - n = 0.32000000000000001, + n = 0.32, Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (3.7500000000000002e+33, 'cm^6/(mol^2*s)'), - n = -4.7999999999999998, + A = (3.75e+33, 'cm^6/(mol^2*s)'), + n = -4.8, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.64600000000000002, + alpha = 0.646, T3 = (132, 'K'), T1 = (1315, 'K'), T2 = (5566, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11769,37 +10894,33 @@ product1 = """ H2CC -1 C 2S 0 {2,D} -2 C 0 0 {1,D} {3,S} {4,S} -3 H 0 0 {2,S} -4 H 0 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius( A = (800000000000000.0, 's^-1'), - n = -0.52000000000000002, + n = -0.52, Ea = (50750, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( A = (2450000000000000.0, 'cm^3/(mol*s)'), - n = -0.64000000000000001, + n = -0.64, Ea = (49700, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11820,42 +10941,38 @@ product1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius( A = (524080000.0, 'cm^3/(mol*s)'), - n = 1.6399999999999999, + n = 1.64, Ea = (2096, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (3.4339999999999999e+27, 'cm^6/(mol^2*s)'), - n = -3.3799999999999999, + A = (3.434e+27, 'cm^6/(mol^2*s)'), + n = -3.38, Ea = (847, 'cal/mol'), T0 = (1, 'K'), ), alpha = 0.215, - T3 = (10.699999999999999, 'K'), + T3 = (10.7, 'K'), T1 = (1043, 'K'), T2 = (2341, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11864,23 +10981,23 @@ """ CH2 1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -11892,26 +11009,22 @@ ), arrheniusLow = Arrhenius( A = (2.69e+33, 'cm^6/(mol^2*s)'), - n = -5.1100000000000003, + n = -5.11, Ea = (7095, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.59099999999999997, + alpha = 0.591, T3 = (275, 'K'), T1 = (1226, 'K'), T2 = (5185, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11919,10 +11032,10 @@ reactant1 = """ C2H3 -1 C 1 0 {2,D} {3,S} -2 C 0 0 {1,D} {4,S} {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} 3 H 0 0 {1,S} -4 H 0 0 {2,S} +4 H 0 0 {1,S} 5 H 0 0 {2,S} """, reactant2 = @@ -11944,32 +11057,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (38800000000000.0, 'cm^3/(mol*s)'), - n = 0.20000000000000001, + n = 0.2, Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (1.3999999999999999e+30, 'cm^6/(mol^2*s)'), - n = -3.8599999999999999, + A = (1.4e+30, 'cm^6/(mol^2*s)'), + n = -3.86, Ea = (3320, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.78200000000000003, + alpha = 0.782, T3 = (207.5, 'K'), T1 = (2663, 'K'), T2 = (6095, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -11987,11 +11096,11 @@ product1 = """ CH2CO -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} -5 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ @@ -12002,32 +11111,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (1430000000000000.0, 's^-1'), - n = -0.14999999999999999, + n = -0.15, Ea = (45606, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (2.4400000000000001e+29, 'cm^3/(mol*s)'), + A = (2.44e+29, 'cm^3/(mol*s)'), n = -3.79, Ea = (43577, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.79600000000000004, + alpha = 0.796, T3 = (100, 'K'), T1 = (50000, 'K'), T2 = (34200, 'K'), efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -12053,39 +11158,35 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius( A = (2930000000000.0, 's^-1'), - n = 0.28999999999999998, + n = 0.29, Ea = (40326, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (2.3399999999999999e+27, 'cm^3/(mol*s)'), - n = -3.1800000000000002, + A = (2.34e+27, 'cm^3/(mol*s)'), + n = -3.18, Ea = (33445, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.21099999999999999, + alpha = 0.211, T3 = (199, 'K'), T1 = (2032, 'K'), T2 = (111700, 'K'), efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -12093,12 +11194,12 @@ reactant1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, product1 = """ @@ -12111,8 +11212,8 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Troe( @@ -12124,26 +11225,22 @@ ), arrheniusLow = Arrhenius( A = (5.65e+18, 'cm^3/(mol*s)'), - n = -0.96999999999999997, + n = -0.97, Ea = (14585, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.35999999999999999, + alpha = 0.36, T3 = (122, 'K'), T1 = (50000, 'K'), T2 = (16940, 'K'), efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -12151,12 +11248,12 @@ reactant1 = """ CH3CO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,D} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ @@ -12166,12 +11263,12 @@ product1 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, degeneracy = 1, @@ -12183,8 +11280,8 @@ T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (3.8500000000000002e+44, 'cm^6/(mol^2*s)'), - n = -8.5690000000000008, + A = (3.85e+44, 'cm^6/(mol^2*s)'), + n = -8.569, Ea = (5500, 'cal/mol'), T0 = (1, 'K'), ), @@ -12193,17 +11290,13 @@ T1 = (2900, 'K'), T2 = (5132, 'K'), efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -12211,12 +11304,12 @@ reactant1 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, product1 = @@ -12231,34 +11324,30 @@ product2 = """ CO -1 C 2T 0 {2,D} -2 O 0 2 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.44e+21, 's^-1'), n=-1.74, Ea=(86364, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( - A = (2.2900000000000001e+58, 'cm^3/(mol*s)'), - n = -11.300000000000001, + A = (2.29e+58, 'cm^3/(mol*s)'), + n = -11.3, Ea = (95922, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.92000000000000004, + alpha = 0.92, T3 = (50000, 'K'), T1 = (10, 'K'), T2 = (8200, 'K'), efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -12266,12 +11355,12 @@ reactant1 = """ CH3CHO -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 O 0 2 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} 4 H 0 0 {1,S} 5 H 0 0 {1,S} -6 H 0 0 {1,S} +6 O 0 2 {2,D} 7 H 0 0 {2,S} """, product1 = @@ -12291,34 +11380,25 @@ """, degeneracy = 1, kinetics = Troe( - arrheniusHigh = Arrhenius( - A = (2.1799999999999998e+22, 's^-1'), - n = -1.74, - Ea = (86364, 'cal/mol'), - T0 = (1, 'K'), - ), + arrheniusHigh = Arrhenius(A=(2.18e+22, 's^-1'), n=-1.74, Ea=(86364, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( - A = (9.1500000000000003e+58, 'cm^3/(mol*s)'), - n = -11.300000000000001, + A = (9.15e+58, 'cm^3/(mol*s)'), + n = -11.3, Ea = (95922, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.92000000000000004, + alpha = 0.92, T3 = (50000, 'K'), T1 = (10, 'K'), T2 = (8200, 'K'), efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -12342,10 +11422,10 @@ product2 = """ H2CC -1 C 2S 0 {2,D} -2 C 0 0 {1,D} {3,S} {4,S} -3 H 0 0 {2,S} -4 H 0 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -12355,28 +11435,19 @@ Ea = (86770, 'cal/mol'), T0 = (1, 'K'), ), - arrheniusLow = Arrhenius( - A = (37100000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (67816, 'cal/mol'), - T0 = (1, 'K'), - ), - alpha = 0.73499999999999999, + arrheniusLow = Arrhenius(A=(3.71e+16, 'cm^3/(mol*s)'), n=0, Ea=(67816, 'cal/mol'), T0=(1, 'K')), + alpha = 0.735, T3 = (180, 'K'), T1 = (1035, 'K'), T2 = (5417, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -12411,32 +11482,28 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (719250000.0, 'cm^3/(mol*s)'), - n = 1.4630000000000001, + n = 1.463, Ea = (1355, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (1.5225000000000001e+39, 'cm^6/(mol^2*s)'), - n = -6.6420000000000003, + A = (1.5225e+39, 'cm^6/(mol^2*s)'), + n = -6.642, Ea = (5769, 'cal/mol'), T0 = (1, 'K'), ), alpha = 1.569, T3 = (-9147, 'K'), T1 = (299, 'K'), - T2 = (152.40000000000001, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + T2 = (152.4, 'K'), + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) entry( @@ -12473,31 +11540,27 @@ kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.21e+17, 'cm^3/(mol*s)'), - n = -0.98999999999999999, + n = -0.99, Ea = (1580, 'cal/mol'), T0 = (1, 'K'), ), arrheniusLow = Arrhenius( - A = (1.9900000000000001e+41, 'cm^6/(mol^2*s)'), - n = -7.0800000000000001, + A = (1.99e+41, 'cm^6/(mol^2*s)'), + n = -7.08, Ea = (6685, 'cal/mol'), T0 = (1, 'K'), ), - alpha = 0.84199999999999997, + alpha = 0.842, T3 = (125, 'K'), T1 = (2219, 'K'), T2 = (6882, 'K'), - efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.69999999999999996, '[C]=O': 1.5, '[Ar]': 0.69999999999999996}, + efficiencies = {'C': 2.0, 'CO': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, 'C=O': 2.5, '[He]': 0.7, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from ERC-FoundationFuelv0.9.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Sep 16 17:01:57 2013","Shamel Merchant ","action","""Shamel Merchant imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/GRI-HCO.py b/input/kinetics/libraries/GRI-HCO.py index b1bbeb9e7a..480c6b8698 100644 --- a/input/kinetics/libraries/GRI-HCO.py +++ b/input/kinetics/libraries/GRI-HCO.py @@ -6,55 +6,53 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+18, 'cm^3/(mol*s)'), n=-1, Ea=(17000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+18, 'cm^3/(mol*s)'), + n = -1, + Ea = (17000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-HCO.', + ), shortDesc = u"""""", longDesc = u""" -This is a selection from GRI-Mech3.0 seed mechanism. -It's purpose is to selectively over-rule parts of a different seed mechanism. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -62,20 +60,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -85,18 +83,13 @@ Ea = (17000, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 0.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 0.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-HCO.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -This is a selection from GRI-Mech3.0 seed mechanism. -It's purpose is to selectively over-rule parts of a different seed mechanism. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/GRI-Mech3.0-N.py b/input/kinetics/libraries/GRI-Mech3.0-N.py index f04e7989b1..708c157471 100644 --- a/input/kinetics/libraries/GRI-Mech3.0-N.py +++ b/input/kinetics/libraries/GRI-Mech3.0-N.py @@ -6,44 +6,43 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(38700, 'cm^3/(mol*s)'), n=2.7, Ea=(6260, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (38700, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (6260, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -51,26 +50,26 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78,17 +77,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -96,41 +91,42 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9630000.0, 'cm^3/(mol*s)'), n=2, Ea=(4000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9630000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (4000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -138,24 +134,24 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -163,17 +159,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -181,26 +173,26 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -208,17 +200,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -226,26 +214,26 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -253,17 +241,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -271,26 +255,26 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -298,17 +282,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -316,28 +296,28 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -345,17 +325,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -363,30 +339,30 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -394,17 +370,13 @@ n = 1.5, Ea = (8600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -412,26 +384,26 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -439,17 +411,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -457,26 +425,26 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -484,17 +452,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -502,28 +466,28 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -531,17 +495,13 @@ n = 0, Ea = (3540, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -549,30 +509,30 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -580,17 +540,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -598,30 +554,30 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -629,17 +585,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -647,45 +599,46 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(388000, 'cm^3/(mol*s)'), n=2.5, Ea=(3100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (388000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (3100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -693,45 +646,46 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.5, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (130000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -739,26 +693,26 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -766,17 +720,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -784,28 +734,28 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -813,17 +763,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -831,28 +777,28 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -860,17 +806,13 @@ n = -1.41, Ea = (28950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -878,41 +820,42 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6940000.0, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6940000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -920,30 +863,30 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -951,17 +894,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -969,32 +908,32 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1002,17 +941,13 @@ n = 1.83, Ea = (220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1020,34 +955,34 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1055,17 +990,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1073,36 +1004,36 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1110,17 +1041,13 @@ n = 1.92, Ea = (5690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1128,32 +1055,32 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1161,17 +1088,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1179,30 +1102,30 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1210,17 +1133,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1228,30 +1147,30 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1259,17 +1178,13 @@ n = 0, Ea = (1350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1277,26 +1192,26 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1304,17 +1219,13 @@ n = 0, Ea = (47800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1322,30 +1233,30 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1353,17 +1264,13 @@ n = 0, Ea = (40000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1371,32 +1278,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1404,17 +1311,13 @@ n = -1.24, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1422,34 +1325,34 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1457,17 +1360,13 @@ n = -0.76, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1475,32 +1374,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant3 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1508,17 +1407,13 @@ n = -1.24, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1526,24 +1421,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O(T) -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1551,17 +1446,13 @@ n = -0.6707, Ea = (17041, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1569,43 +1460,44 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9e+16, 'cm^6/(mol^2*s)'), + n = -0.6, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1613,45 +1505,46 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6e+19, 'cm^6/(mol^2*s)'), n=-1.25, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6e+19, 'cm^6/(mol^2*s)'), + n = -1.25, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1659,45 +1552,46 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.5e+20, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.5e+20, 'cm^6/(mol^2*s)'), + n = -2, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1705,26 +1599,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ O(T) -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1732,17 +1626,13 @@ n = 0, Ea = (671, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1750,26 +1640,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1777,17 +1667,13 @@ n = 0, Ea = (1068, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1795,26 +1681,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1822,17 +1708,13 @@ n = 0, Ea = (635, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1840,28 +1722,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1869,17 +1751,13 @@ n = 2, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1887,28 +1765,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1916,17 +1794,13 @@ n = 0, Ea = (3600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1934,24 +1808,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1959,17 +1833,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1977,26 +1847,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2004,17 +1874,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2022,30 +1888,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2053,17 +1919,13 @@ n = 1.62, Ea = (10840, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2071,26 +1933,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2098,17 +1960,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2116,28 +1974,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2145,17 +2003,13 @@ n = 1.9, Ea = (2742, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2163,30 +2017,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -2194,17 +2048,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2212,30 +2062,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2243,17 +2093,13 @@ n = 0.65, Ea = (-284, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2261,30 +2107,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2292,17 +2138,13 @@ n = -0.09, Ea = (610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2310,30 +2152,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2341,17 +2183,13 @@ n = 1.63, Ea = (1924, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2359,30 +2197,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -2390,17 +2228,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2408,30 +2242,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2439,17 +2273,13 @@ n = 0.5, Ea = (-110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2457,30 +2287,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2488,17 +2318,13 @@ n = -0.23, Ea = (1070, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2506,32 +2332,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2539,17 +2365,13 @@ n = 2.1, Ea = (4870, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2557,32 +2379,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2590,17 +2412,13 @@ n = 2.1, Ea = (4870, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2608,30 +2426,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2639,17 +2457,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2657,32 +2471,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2690,17 +2504,13 @@ n = 2.53, Ea = (12240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2708,34 +2518,34 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2743,17 +2553,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2761,36 +2567,36 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2798,17 +2604,13 @@ n = 1.9, Ea = (7530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2816,28 +2618,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2845,17 +2647,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2863,30 +2661,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2894,17 +2692,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2912,30 +2706,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2943,17 +2737,13 @@ n = 0, Ea = (3428, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2961,30 +2751,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -2992,17 +2782,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3010,26 +2796,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3037,17 +2823,13 @@ n = 1.51, Ea = (3430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3055,39 +2837,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O(T) -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(35700, 'cm^3/(mol*s)'), n=2.4, Ea=(-2110, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (35700, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (-2110, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3095,28 +2878,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3135,17 +2918,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3153,30 +2932,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3190,17 +2969,13 @@ ), Arrhenius(A=(1.7e+18, 'cm^3/(mol*s)'), n=0, Ea=(29410, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3208,24 +2983,24 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C(T) -1 C 4T +1 C 4T 0 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3233,17 +3008,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3251,26 +3022,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3278,17 +3049,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3296,28 +3063,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3325,17 +3092,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3343,28 +3106,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3372,17 +3135,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3390,28 +3149,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3419,17 +3178,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3437,30 +3192,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3468,17 +3223,13 @@ n = 1.6, Ea = (5420, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3486,30 +3237,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3517,17 +3268,13 @@ n = -1.34, Ea = (1417, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3535,32 +3282,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3568,17 +3315,13 @@ n = 1.6, Ea = (3120, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3586,26 +3329,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3613,17 +3356,13 @@ n = 1.228, Ea = (70, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3631,28 +3370,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3660,17 +3399,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3678,30 +3413,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3709,17 +3444,13 @@ n = 1.18, Ea = (-447, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3727,32 +3458,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3760,17 +3491,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3778,32 +3505,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3811,17 +3538,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3829,47 +3552,48 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1440000.0, 'cm^3/(mol*s)'), n=2, Ea=(-840, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1440000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-840, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3877,47 +3601,48 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6300000.0, 'cm^3/(mol*s)'), n=2, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6300000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3925,28 +3650,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3954,17 +3679,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3972,30 +3693,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4003,17 +3724,13 @@ n = 4.5, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4021,43 +3738,44 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(504000, 'cm^3/(mol*s)'), n=2.3, Ea=(13500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (504000, 'cm^3/(mol*s)'), + n = 2.3, + Ea = (13500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4065,30 +3783,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4096,17 +3814,13 @@ n = 2, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4114,43 +3828,44 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.000483, 'cm^3/(mol*s)'), n=4, Ea=(-2000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.000483, 'cm^3/(mol*s)'), + n = 4, + Ea = (-2000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4158,32 +3873,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4191,17 +3906,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4209,47 +3920,48 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3600000.0, 'cm^3/(mol*s)'), n=2, Ea=(2500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4257,38 +3969,38 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4296,17 +4008,13 @@ n = 2.12, Ea = (870, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4314,32 +4022,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4347,17 +4055,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4365,30 +4069,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, duplicate = True, @@ -4407,17 +4111,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4425,30 +4125,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4456,17 +4156,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4474,32 +4170,32 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4507,17 +4203,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4525,32 +4217,32 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4558,17 +4250,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4576,28 +4264,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4605,17 +4293,13 @@ n = 0, Ea = (23600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4623,32 +4307,32 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4656,17 +4340,13 @@ n = 2, Ea = (12000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4674,24 +4354,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O(T) -1 O 2T +1 O 2T 2 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4699,17 +4379,13 @@ n = 0, Ea = (576, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4717,26 +4393,26 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4744,17 +4420,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4762,28 +4434,28 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4791,17 +4463,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4809,26 +4477,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O(T) -1 O 2T +1 O 2T 2 """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4836,17 +4504,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4854,26 +4518,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4881,17 +4545,13 @@ n = 0, Ea = (3110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4899,28 +4559,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4928,17 +4588,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4946,28 +4602,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4975,17 +4631,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4993,30 +4645,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5024,17 +4676,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5042,32 +4690,32 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5075,17 +4723,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5093,28 +4737,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5122,17 +4766,13 @@ n = 0, Ea = (15792, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5140,30 +4780,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5171,17 +4811,13 @@ n = 0, Ea = (-515, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5189,30 +4825,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5220,17 +4856,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5238,32 +4870,32 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -5272,17 +4904,13 @@ n = 0, Ea = (1500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5290,41 +4918,42 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(7230, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (500000, 'cm^3/(mol*s)'), + n = 2, + Ea = (7230, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5332,30 +4961,30 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5363,17 +4992,13 @@ n = 0, Ea = (11944, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5381,32 +5006,32 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5414,17 +5039,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5432,47 +5053,48 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2460000.0, 'cm^3/(mol*s)'), n=2, Ea=(8270, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2460000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (8270, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5480,32 +5102,32 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5513,17 +5135,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5531,28 +5149,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5560,17 +5178,13 @@ n = 0, Ea = (600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5578,32 +5192,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5611,17 +5225,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5629,28 +5239,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5658,17 +5268,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5676,28 +5282,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5705,17 +5311,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5723,30 +5325,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5754,17 +5356,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5772,32 +5370,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5805,17 +5403,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5823,34 +5417,34 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5858,17 +5452,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5876,28 +5466,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5905,17 +5495,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5923,30 +5509,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5954,17 +5540,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5972,30 +5554,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -6003,17 +5585,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6021,40 +5599,40 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6062,17 +5640,13 @@ n = 0, Ea = (-550, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6080,30 +5654,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O(T) -1 O 2T +1 O 2T 2 """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6111,17 +5685,13 @@ n = 0, Ea = (30480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6129,30 +5699,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -6160,17 +5730,13 @@ n = 0, Ea = (20315, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6178,47 +5744,48 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(24500, 'cm^3/(mol*s)'), n=2.47, Ea=(5180, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (24500, 'cm^3/(mol*s)'), + n = 2.47, + Ea = (5180, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6226,34 +5793,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6261,17 +5828,13 @@ n = 0.1, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6279,32 +5842,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6312,17 +5875,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6330,47 +5889,48 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3320, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3320, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6378,38 +5938,38 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6417,17 +5977,13 @@ n = 1.5, Ea = (9940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6435,38 +5991,38 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6474,17 +6030,13 @@ n = 1.5, Ea = (9940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6492,51 +6044,52 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(227000, 'cm^3/(mol*s)'), n=2, Ea=(9200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (227000, 'cm^3/(mol*s)'), + n = 2, + Ea = (9200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6544,42 +6097,42 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6587,17 +6140,13 @@ n = 1.74, Ea = (10450, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6605,47 +6154,48 @@ reactant1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+18, 'cm^3/(mol*s)'), n=-1, Ea=(17000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+18, 'cm^3/(mol*s)'), + n = -1, + Ea = (17000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6653,28 +6203,28 @@ reactant1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6682,17 +6232,13 @@ n = 0, Ea = (400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6700,32 +6246,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -6733,17 +6279,13 @@ n = 0, Ea = (900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6751,32 +6293,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -6784,17 +6326,13 @@ n = 7.6, Ea = (-3530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6802,28 +6340,28 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6831,17 +6369,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6849,28 +6383,28 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6878,17 +6412,13 @@ n = 0.9, Ea = (1993, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6896,32 +6426,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -6929,17 +6459,13 @@ n = -1.39, Ea = (1015, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6947,36 +6473,36 @@ reactant1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6984,17 +6510,13 @@ n = 0, Ea = (3875, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7002,34 +6524,34 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -7037,17 +6559,13 @@ n = 0, Ea = (854, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7055,38 +6573,38 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7094,17 +6612,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7112,24 +6626,24 @@ reactant1 = """ N -1 N 3 +1 N 3Q 1 """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ O(T) -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -7137,17 +6651,13 @@ n = 0, Ea = (355, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7155,24 +6665,24 @@ reactant1 = """ N -1 N 3 +1 N 3Q 1 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ O(T) -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -7180,17 +6690,13 @@ n = 1, Ea = (6500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7198,24 +6704,24 @@ reactant1 = """ N -1 N 3 +1 N 3Q 1 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7223,17 +6729,13 @@ n = 0, Ea = (385, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7241,26 +6743,26 @@ reactant1 = """ N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7268,17 +6770,13 @@ n = 0, Ea = (10810, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7286,26 +6784,26 @@ reactant1 = """ N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -7313,17 +6811,13 @@ n = 0, Ea = (23150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7331,26 +6825,26 @@ reactant1 = """ N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7358,17 +6852,13 @@ n = 0, Ea = (18880, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7376,28 +6866,28 @@ reactant1 = """ N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7405,17 +6895,13 @@ n = 0, Ea = (21060, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7423,28 +6909,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7452,17 +6938,13 @@ n = 0, Ea = (-480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7470,26 +6952,26 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7497,17 +6979,13 @@ n = 0, Ea = (-240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7515,26 +6993,26 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7542,17 +7020,13 @@ n = 0, Ea = (360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7560,24 +7034,24 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7585,17 +7059,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7603,24 +7073,24 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ N -1 N 3 +1 N 3Q 1 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7628,17 +7098,13 @@ n = 0, Ea = (330, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7646,26 +7112,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7673,17 +7139,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7691,26 +7153,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ N -1 N 3 +1 N 3Q 1 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7718,17 +7180,13 @@ n = 1.2, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7736,39 +7194,40 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ O(T) -1 O 2T +1 O 2T 2 """, degeneracy = 1, - kinetics = Arrhenius(A=(461000, 'cm^3/(mol*s)'), n=2, Ea=(6500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (461000, 'cm^3/(mol*s)'), + n = 2, + Ea = (6500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7776,26 +7235,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7803,17 +7262,13 @@ n = 1.5, Ea = (100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7821,24 +7276,24 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7846,17 +7301,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7864,28 +7315,28 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7893,17 +7344,13 @@ n = 0, Ea = (13850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7911,26 +7358,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7938,17 +7385,13 @@ n = -0.23, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7956,26 +7399,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7983,17 +7426,13 @@ n = -0.45, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8001,26 +7440,26 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8028,17 +7467,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8046,26 +7481,26 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8073,17 +7508,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8091,26 +7522,26 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8118,17 +7549,13 @@ n = 0, Ea = (3650, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8136,28 +7563,28 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8165,17 +7592,13 @@ n = 1.5, Ea = (-460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8183,34 +7606,35 @@ reactant1 = """ NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, - kinetics = Arrhenius(A=(330000000.0, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (330000000.0, 's^-1'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8218,28 +7642,28 @@ reactant1 = """ NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8247,17 +7671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8265,26 +7685,26 @@ reactant1 = """ NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8292,17 +7712,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8310,26 +7726,26 @@ reactant1 = """ NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8337,17 +7753,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8355,26 +7767,26 @@ reactant1 = """ NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8382,17 +7794,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8400,28 +7808,28 @@ reactant1 = """ NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8429,17 +7837,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8447,32 +7851,32 @@ reactant1 = """ NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8480,17 +7884,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8498,26 +7898,26 @@ reactant1 = """ HNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8525,17 +7925,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8543,26 +7939,26 @@ reactant1 = """ HNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8570,17 +7966,13 @@ n = 0.72, Ea = (660, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8588,28 +7980,28 @@ reactant1 = """ HNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8617,17 +8009,13 @@ n = 1.9, Ea = (-950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8635,28 +8023,28 @@ reactant1 = """ HNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8664,17 +8052,13 @@ n = 0, Ea = (13000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8682,24 +8066,24 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -8707,17 +8091,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8725,26 +8105,26 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8752,17 +8132,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8770,28 +8146,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8799,17 +8175,13 @@ n = 0, Ea = (7460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8817,26 +8189,26 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ O(T) -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -8844,17 +8216,13 @@ n = 0, Ea = (-440, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8862,39 +8230,40 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(295000, 'cm^3/(mol*s)'), n=2.45, Ea=(2240, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (295000, 'cm^3/(mol*s)'), + n = 2.45, + Ea = (2240, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8902,26 +8271,26 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8929,17 +8298,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8947,26 +8312,26 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8974,17 +8339,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8992,32 +8353,32 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -9025,17 +8386,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9043,26 +8400,26 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -9070,17 +8427,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9088,28 +8441,28 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9117,17 +8470,13 @@ n = 0, Ea = (20000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9135,28 +8484,28 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -9164,17 +8513,13 @@ n = -1.52, Ea = (740, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9182,41 +8527,42 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.8e+18, 'cm^3/(mol*s)'), n=-2, Ea=(800, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.8e+18, 'cm^3/(mol*s)'), + n = -2, + Ea = (800, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9224,39 +8570,40 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(20300, 'cm^3/(mol*s)'), n=2.64, Ea=(4980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (20300, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (4980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9264,39 +8611,40 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(5070, 'cm^3/(mol*s)'), n=2.64, Ea=(4980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5070, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (4980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9304,26 +8652,26 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9331,17 +8679,13 @@ n = 1.58, Ea = (26600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9349,28 +8693,28 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9378,17 +8722,13 @@ n = 2.03, Ea = (13370, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9396,41 +8736,42 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(4400, 'cm^3/(mol*s)'), n=2.26, Ea=(6400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4400, 'cm^3/(mol*s)'), + n = 2.26, + Ea = (6400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9438,41 +8779,42 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(160, 'cm^3/(mol*s)'), n=2.56, Ea=(9000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (160, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (9000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9480,28 +8822,28 @@ reactant1 = """ H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9509,17 +8851,13 @@ n = 0, Ea = (400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9527,24 +8865,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -9552,17 +8890,13 @@ n = 0, Ea = (46020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9570,26 +8904,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -9597,17 +8931,13 @@ n = 0.88, Ea = (20130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9615,28 +8945,28 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9644,17 +8974,13 @@ n = 0, Ea = (74000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9662,28 +8988,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -9691,17 +9017,13 @@ n = 0, Ea = (65000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9709,24 +9031,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ O(T) -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -9734,17 +9056,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9752,24 +9070,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -9777,17 +9095,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9795,26 +9109,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ O(T) -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -9822,17 +9136,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9840,26 +9150,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9867,17 +9177,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9885,26 +9191,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N -1 N 3 +1 N 3Q 1 """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9912,17 +9218,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9930,28 +9232,28 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9959,17 +9261,13 @@ n = -1.38, Ea = (1270, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9977,28 +9275,28 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10006,17 +9304,13 @@ n = -0.69, Ea = (760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10024,28 +9318,28 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10053,17 +9347,13 @@ n = -0.36, Ea = (580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10071,28 +9361,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10100,17 +9390,13 @@ n = -1.38, Ea = (1270, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10118,28 +9404,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10147,17 +9433,13 @@ n = -0.69, Ea = (760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10165,28 +9447,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10194,17 +9476,13 @@ n = -0.36, Ea = (580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10212,30 +9490,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10243,17 +9521,13 @@ n = 0, Ea = (28800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10261,30 +9535,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10292,17 +9566,13 @@ n = 0, Ea = (21750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10310,32 +9580,32 @@ reactant1 = """ HCNN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 N 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 N 1 2 {2,S} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10343,17 +9613,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10361,28 +9627,28 @@ reactant1 = """ HCNN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 N 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 N 1 2 {2,S} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10390,17 +9656,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10408,34 +9670,34 @@ reactant1 = """ HCNN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 N 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 N 1 2 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O(T) -1 O 2T +1 O 2T 2 """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product3 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10443,17 +9705,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10461,34 +9719,34 @@ reactant1 = """ HCNN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 N 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 N 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product3 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10496,17 +9754,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10514,28 +9768,28 @@ reactant1 = """ HCNN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 N 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 N 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10543,17 +9797,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10561,28 +9811,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10590,17 +9840,13 @@ n = 1.41, Ea = (8500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10608,28 +9854,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ HNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10637,17 +9883,13 @@ n = 1.57, Ea = (44000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10655,28 +9897,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10684,17 +9926,13 @@ n = 2.11, Ea = (11400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10702,28 +9940,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10731,17 +9969,13 @@ n = 1.7, Ea = (3800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10749,41 +9983,42 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(105000, 'cm^3/(mol*s)'), n=2.5, Ea=(13300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (105000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (13300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10791,30 +10026,30 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10822,17 +10057,13 @@ n = 1.5, Ea = (3600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10840,30 +10071,30 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10871,17 +10102,13 @@ n = 1.5, Ea = (3600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10889,28 +10116,28 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10918,17 +10145,13 @@ n = -0.69, Ea = (2850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10936,28 +10159,28 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10965,17 +10188,13 @@ n = 0.18, Ea = (2120, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10983,28 +10202,28 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11012,17 +10231,13 @@ n = -0.75, Ea = (2890, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11030,28 +10245,28 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11059,17 +10274,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11077,30 +10288,30 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11108,17 +10319,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11126,28 +10333,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -11155,17 +10362,13 @@ n = -0.31, Ea = (290, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11173,28 +10376,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11202,17 +10405,13 @@ n = 0.15, Ea = (-90, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11220,41 +10419,42 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(540000, 'cm^3/(mol*s)'), n=2.4, Ea=(9915, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (540000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (9915, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11262,30 +10462,30 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11293,17 +10493,13 @@ n = 1.6, Ea = (955, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11311,28 +10507,28 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11340,17 +10536,13 @@ n = 1.94, Ea = (6460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11358,28 +10550,28 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11387,17 +10579,13 @@ n = 0, Ea = (14350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11405,28 +10593,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11434,17 +10622,13 @@ n = -0.752, Ea = (345, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11452,30 +10636,30 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11483,17 +10667,13 @@ n = 0, Ea = (-705, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11501,26 +10681,26 @@ reactant1 = """ N -1 N 3 +1 N 3Q 1 """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11528,17 +10708,13 @@ n = 0, Ea = (11300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11546,32 +10722,32 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -11580,17 +10756,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11598,32 +10770,32 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11631,17 +10803,13 @@ n = 1.83, Ea = (220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11649,34 +10817,34 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11684,17 +10852,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11702,30 +10866,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -11734,17 +10898,13 @@ n = 0.5, Ea = (-1755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11752,32 +10912,32 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -11786,17 +10946,13 @@ n = 0, Ea = (1500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11804,28 +10960,28 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O(T) -1 O 2T +1 O 2T 2 """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11833,17 +10989,13 @@ n = 0, Ea = (1500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11851,34 +11003,34 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, reversible = False, @@ -11887,17 +11039,13 @@ n = 0, Ea = (10989, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11905,30 +11053,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -11937,17 +11085,13 @@ n = 0.25, Ea = (-935, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11955,32 +11099,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O(T) -1 O 2T +1 O 2T 2 """, product2 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11988,17 +11132,13 @@ n = 0.29, Ea = (11, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12006,32 +11146,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12039,17 +11179,13 @@ n = 1.61, Ea = (-384, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12057,34 +11193,34 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12092,17 +11228,13 @@ n = 0, Ea = (1808, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12110,38 +11242,38 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -12150,17 +11282,13 @@ n = 0, Ea = (1808, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12168,40 +11296,40 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -12210,17 +11338,13 @@ n = 0, Ea = (39150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12228,34 +11352,34 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12263,17 +11387,13 @@ n = 1.16, Ea = (2405, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12281,38 +11401,38 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -12321,17 +11441,13 @@ n = 1.16, Ea = (2405, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12339,40 +11455,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -12381,17 +11497,13 @@ n = 0.73, Ea = (-1113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12399,42 +11511,42 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -12443,17 +11555,13 @@ n = 0, Ea = (11923, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12461,44 +11569,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -12507,17 +11615,13 @@ n = 1.77, Ea = (5920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12525,36 +11629,36 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product3 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -12563,17 +11667,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12581,38 +11681,38 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -12621,17 +11721,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12639,38 +11735,38 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product3 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -12679,17 +11775,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12697,32 +11789,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -12730,17 +11822,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12748,32 +11836,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, product1 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12781,17 +11869,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12799,34 +11883,34 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -12834,17 +11918,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12852,34 +11932,34 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12887,17 +11967,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12905,34 +11981,30 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.2e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 15.4, '[H][H]': 2.4, 'C(=O)=O': 3.6, '[C]=O': 1.75, '[Ar]': 0.83}, + efficiencies = {'C': 2.0, 'O=C=O': 3.6, 'CC': 3.0, 'O': 15.4, '[H][H]': 2.4, '[C]=O': 1.75, '[Ar]': 0.83}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12940,34 +12012,30 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(5e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12975,20 +12043,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -12998,18 +12066,14 @@ Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'CC': 1.5, 'O': 0.0, '[O][O]': 0.0, 'C(=O)=O': 1.5, 'N#N': 0.0, '[C]=O': 0.75, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 1.5, 'CC': 1.5, 'O': 0.0, '[O][O]': 0.0, 'N#N': 0.0, '[C]=O': 0.75, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13017,34 +12081,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 0.0, '[H][H]': 0.0, 'C(=O)=O': 0.0, '[Ar]': 0.63}, + efficiencies = {'C': 2.0, 'O=C=O': 0.0, 'CC': 3.0, 'O': 0.0, '[H][H]': 0.0, '[Ar]': 0.63}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13052,36 +12112,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(2.2e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'CC': 3.0, 'C': 2.0, '[H][H]': 0.73, 'O': 3.65, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13089,20 +12145,20 @@ reactant1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -13112,18 +12168,14 @@ Ea = (17000, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 0.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 0.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13131,20 +12183,20 @@ reactant1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, reactant2 = """ O(T) -1 O 2T +1 O 2T 2 """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -13154,18 +12206,14 @@ Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13173,20 +12221,20 @@ reactant1 = """ NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -13197,18 +12245,14 @@ Ea = (4980, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13216,20 +12260,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = ThirdBody( @@ -13239,18 +12283,14 @@ Ea = (740, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13258,20 +12298,20 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ N -1 N 3 +1 N 3Q 1 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -13281,18 +12321,14 @@ Ea = (54050, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13300,20 +12336,20 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -13323,18 +12359,14 @@ Ea = (126600, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13342,38 +12374,34 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.18e+16, 'cm^3/(mol*s)'), n=0, Ea=(84720, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13381,20 +12409,20 @@ reactant1 = """ O(T) -1 O 2T +1 O 2T 2 """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Lindemann( @@ -13410,18 +12438,14 @@ Ea = (3000, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[O][O]': 6.0, 'C(=O)=O': 3.5, '[C]=O': 1.5, '[Ar]': 0.5}, + efficiencies = {'C': 2.0, 'O=C=O': 3.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[O][O]': 6.0, '[C]=O': 1.5, '[Ar]': 0.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13429,20 +12453,20 @@ reactant1 = """ N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ O(T) -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Lindemann( @@ -13453,18 +12477,14 @@ Ea = (56640, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.625}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.625}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13472,22 +12492,22 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product1 = """ H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, degeneracy = 1, kinetics = Lindemann( @@ -13503,18 +12523,14 @@ Ea = (1900, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13522,22 +12538,22 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -13557,18 +12573,14 @@ T3 = (91, 'K'), T1 = (5836, 'K'), T2 = (8552, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13576,24 +12588,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -13613,18 +12625,14 @@ T3 = (74, 'K'), T1 = (2941, 'K'), T2 = (6964, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13632,22 +12640,22 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -13667,18 +12675,14 @@ T3 = (271, 'K'), T1 = (2755, 'K'), T2 = (6570, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13686,24 +12690,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -13723,18 +12727,14 @@ T3 = (103, 'K'), T1 = (1291, 'K'), T2 = (4160, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13742,24 +12742,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -13779,18 +12779,14 @@ T3 = (94, 'K'), T1 = (1555, 'K'), T2 = (4200, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13798,26 +12794,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -13837,18 +12833,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13856,26 +12848,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -13895,18 +12887,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13914,22 +12902,22 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product1 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -13944,18 +12932,14 @@ T3 = (132, 'K'), T1 = (1315, 'K'), T2 = (5566, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13963,24 +12947,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14000,18 +12984,14 @@ T3 = (98.5, 'K'), T1 = (1302, 'K'), T2 = (4167, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14019,26 +12999,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14058,18 +13038,14 @@ T3 = (207.5, 'K'), T1 = (2663, 'K'), T2 = (6095, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14077,28 +13053,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14118,18 +13094,14 @@ T3 = (210, 'K'), T1 = (984, 'K'), T2 = (4374, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14137,30 +13109,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14180,18 +13152,14 @@ T3 = (125, 'K'), T1 = (2219, 'K'), T2 = (6882, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14199,22 +13167,22 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -14234,18 +13202,14 @@ T3 = (197, 'K'), T1 = (1540, 'K'), T2 = (10300, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14253,22 +13217,22 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14288,18 +13252,14 @@ T3 = (94, 'K'), T1 = (1756, 'K'), T2 = (5182, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14307,26 +13267,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14346,18 +13306,14 @@ T3 = (195, 'K'), T1 = (5900, 'K'), T2 = (6394, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14365,22 +13321,22 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14400,18 +13356,14 @@ T3 = (237, 'K'), T1 = (1652, 'K'), T2 = (5069, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14419,24 +13371,24 @@ reactant1 = """ CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -14456,18 +13408,14 @@ T3 = (275, 'K'), T1 = (1226, 'K'), T2 = (5185, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14475,26 +13423,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14514,18 +13462,14 @@ T3 = (208, 'K'), T1 = (3922, 'K'), T2 = (10180, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14533,30 +13477,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14576,18 +13520,14 @@ T3 = (73.2, 'K'), T1 = (1180, 'K'), T2 = (9999, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14595,26 +13535,26 @@ reactant1 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14634,18 +13574,14 @@ T3 = (180, 'K'), T1 = (1035, 'K'), T2 = (5417, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14653,22 +13589,22 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ HCNN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 N 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 N 1 2 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14688,18 +13624,14 @@ T3 = (235, 'K'), T1 = (2117, 'K'), T2 = (4536, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 1.0}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 1.0}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14707,22 +13639,22 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -14742,18 +13674,14 @@ T3 = (122, 'K'), T1 = (2535, 'K'), T2 = (9365, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14761,26 +13689,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2CO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ CH2CHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -14800,18 +13728,14 @@ T3 = (201, 'K'), T1 = (1773, 'K'), T2 = (5333, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14819,36 +13743,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C3H8 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 C 0 0 {5,S} {9,S} {10,S} {11,S} +9 H 0 0 {8,S} +10 H 0 0 {8,S} +11 H 0 0 {8,S} """, degeneracy = 1, kinetics = Troe( @@ -14868,17 +13792,13 @@ T3 = (291, 'K'), T1 = (2742, 'K'), T2 = (7748, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0-N.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/GRI-Mech3.0.py b/input/kinetics/libraries/GRI-Mech3.0.py index 8eb8d22c06..da35a2adc2 100644 --- a/input/kinetics/libraries/GRI-Mech3.0.py +++ b/input/kinetics/libraries/GRI-Mech3.0.py @@ -6,44 +6,43 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(38700, 'cm^3/(mol*s)'), n=2.7, Ea=(6260, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (38700, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (6260, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -51,26 +50,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -78,17 +77,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96,41 +91,42 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9630000.0, 'cm^3/(mol*s)'), n=2, Ea=(4000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9630000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (4000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -138,24 +134,24 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -163,17 +159,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -181,26 +173,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -208,17 +200,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -226,26 +214,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -253,17 +241,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -271,26 +255,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -298,17 +282,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -316,28 +296,28 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -345,17 +325,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -363,30 +339,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -394,17 +370,13 @@ n = 1.5, Ea = (8600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -412,26 +384,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -439,17 +411,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -457,26 +425,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -484,17 +452,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -502,28 +466,28 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -531,17 +495,13 @@ n = 0, Ea = (3540, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -549,30 +509,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -580,17 +540,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -598,30 +554,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -629,17 +585,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -647,45 +599,46 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(388000, 'cm^3/(mol*s)'), n=2.5, Ea=(3100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (388000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (3100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -693,45 +646,46 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.5, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (130000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -739,26 +693,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -766,17 +720,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -784,28 +734,28 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -813,17 +763,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -831,28 +777,28 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -860,17 +806,13 @@ n = -1.41, Ea = (28950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -878,41 +820,42 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6940000.0, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6940000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -920,30 +863,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -951,17 +894,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -969,32 +908,32 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1002,17 +941,13 @@ n = 1.83, Ea = (220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1020,34 +955,34 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1055,17 +990,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1073,36 +1004,36 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1110,17 +1041,13 @@ n = 1.92, Ea = (5690, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1128,32 +1055,32 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1161,17 +1088,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1179,30 +1102,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1210,17 +1133,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1228,30 +1147,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1259,17 +1178,13 @@ n = 0, Ea = (1350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1277,26 +1192,26 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1304,17 +1219,13 @@ n = 0, Ea = (47800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1322,30 +1233,30 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1353,17 +1264,13 @@ n = 0, Ea = (40000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1371,32 +1278,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1404,17 +1311,13 @@ n = -1.24, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1422,34 +1325,34 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1457,17 +1360,13 @@ n = -0.76, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1475,24 +1374,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1500,18 +1399,13 @@ n = -0.6707, Ea = (17041, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -H + O2 + N2 <=> HO2 + N2 2.600E+19 -1.240 .00 0.0 0.0 0.0 -H + O2 + Ar <=> HO2 + Ar 7.000E+17 -.800 .00 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1519,43 +1413,44 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9e+16, 'cm^6/(mol^2*s)'), + n = -0.6, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1563,45 +1458,46 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6e+19, 'cm^6/(mol^2*s)'), n=-1.25, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6e+19, 'cm^6/(mol^2*s)'), + n = -1.25, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1609,45 +1505,46 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.5e+20, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.5e+20, 'cm^6/(mol^2*s)'), + n = -2, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1655,26 +1552,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1682,17 +1579,13 @@ n = 0, Ea = (671, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1700,26 +1593,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1727,17 +1620,13 @@ n = 0, Ea = (1068, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1745,26 +1634,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1772,17 +1661,13 @@ n = 0, Ea = (635, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1790,28 +1675,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1819,17 +1704,13 @@ n = 2, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1837,28 +1718,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1866,17 +1747,13 @@ n = 0, Ea = (3600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1884,24 +1761,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ -C(T) -1 C 4T +C +1 C 4T 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1909,17 +1786,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1927,26 +1800,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1954,17 +1827,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1972,30 +1841,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2003,17 +1872,13 @@ n = 1.62, Ea = (10840, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2021,26 +1886,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2048,17 +1913,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2066,28 +1927,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2095,17 +1956,13 @@ n = 1.9, Ea = (2742, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2113,30 +1970,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2144,17 +2001,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2162,30 +2015,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2193,17 +2046,13 @@ n = 0.65, Ea = (-284, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2211,30 +2060,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2242,17 +2091,13 @@ n = -0.09, Ea = (610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2260,30 +2105,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2291,17 +2136,13 @@ n = 1.63, Ea = (1924, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2309,30 +2150,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2340,17 +2181,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2358,30 +2195,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2389,17 +2226,13 @@ n = 0.5, Ea = (-110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2407,30 +2240,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2438,17 +2271,13 @@ n = -0.23, Ea = (1070, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2456,32 +2285,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2489,17 +2318,13 @@ n = 2.1, Ea = (4870, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2507,32 +2332,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2540,17 +2365,13 @@ n = 2.1, Ea = (4870, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2558,30 +2379,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2589,17 +2410,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2607,32 +2424,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2640,17 +2457,13 @@ n = 2.53, Ea = (12240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2658,34 +2471,34 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2693,17 +2506,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2711,36 +2520,36 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2748,17 +2557,13 @@ n = 1.9, Ea = (7530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2766,28 +2571,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2795,17 +2600,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2813,30 +2614,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2844,17 +2645,13 @@ n = 0, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2862,30 +2659,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2893,17 +2690,13 @@ n = 0, Ea = (3428, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2911,30 +2704,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCOH -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 0 {2,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -2942,17 +2735,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2960,26 +2749,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2987,17 +2776,13 @@ n = 1.51, Ea = (3430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3005,39 +2790,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(35700, 'cm^3/(mol*s)'), n=2.4, Ea=(-2110, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (35700, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (-2110, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3045,28 +2831,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3085,17 +2871,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3103,30 +2885,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -3140,17 +2922,13 @@ ), Arrhenius(A=(1.7e+18, 'cm^3/(mol*s)'), n=0, Ea=(29410, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3158,24 +2936,24 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ -C(T) -1 C 4T +C +1 C 4T 0 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3183,17 +2961,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3201,26 +2975,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3228,17 +3002,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3246,28 +3016,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3275,17 +3045,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3293,28 +3059,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3322,17 +3088,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3340,28 +3102,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3369,17 +3131,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3387,30 +3145,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3418,17 +3176,13 @@ n = 1.6, Ea = (5420, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3436,30 +3190,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3467,17 +3221,13 @@ n = -1.34, Ea = (1417, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3485,32 +3235,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3518,17 +3268,13 @@ n = 1.6, Ea = (3120, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3536,26 +3282,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3563,17 +3309,13 @@ n = 1.228, Ea = (70, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3581,28 +3323,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3610,17 +3352,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3628,30 +3366,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3659,17 +3397,13 @@ n = 1.18, Ea = (-447, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3677,32 +3411,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3710,17 +3444,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3728,32 +3458,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3761,17 +3491,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3779,47 +3505,48 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1440000.0, 'cm^3/(mol*s)'), n=2, Ea=(-840, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1440000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-840, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3827,47 +3554,48 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6300000.0, 'cm^3/(mol*s)'), n=2, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6300000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3875,28 +3603,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3904,17 +3632,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3922,30 +3646,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3953,17 +3677,13 @@ n = 4.5, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3971,43 +3691,44 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ HCCOH -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 0 {2,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(504000, 'cm^3/(mol*s)'), n=2.3, Ea=(13500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (504000, 'cm^3/(mol*s)'), + n = 2.3, + Ea = (13500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4015,30 +3736,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4046,17 +3767,13 @@ n = 2, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4064,43 +3781,44 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.000483, 'cm^3/(mol*s)'), n=4, Ea=(-2000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.000483, 'cm^3/(mol*s)'), + n = 4, + Ea = (-2000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4108,32 +3826,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4141,17 +3859,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4159,47 +3873,48 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3600000.0, 'cm^3/(mol*s)'), n=2, Ea=(2500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4207,38 +3922,38 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4246,17 +3961,13 @@ n = 2.12, Ea = (870, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4264,32 +3975,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4297,17 +4008,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4315,30 +4022,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, duplicate = True, @@ -4357,17 +4064,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4375,30 +4078,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4406,17 +4109,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4424,32 +4123,32 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4457,17 +4156,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4475,32 +4170,32 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4508,17 +4203,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4526,28 +4217,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4555,17 +4246,13 @@ n = 0, Ea = (23600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4573,32 +4260,32 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4606,42 +4293,38 @@ n = 2, Ea = (12000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 99, reactant1 = """ -C(T) -1 C 4T +C +1 C 4T 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4649,44 +4332,40 @@ n = 0, Ea = (576, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 100, reactant1 = """ -C(T) -1 C 4T +C +1 C 4T 0 """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4694,46 +4373,42 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 101, reactant1 = """ -C(T) -1 C 4T +C +1 C 4T 0 """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4741,17 +4416,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4759,26 +4430,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4786,17 +4457,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4804,26 +4471,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4831,17 +4498,13 @@ n = 0, Ea = (3110, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4849,28 +4512,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4878,17 +4541,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4896,28 +4555,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4925,17 +4584,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4943,30 +4598,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4974,17 +4629,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4992,32 +4643,32 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5025,17 +4676,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5043,28 +4690,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5072,17 +4719,13 @@ n = 0, Ea = (15792, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5090,30 +4733,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5121,17 +4764,13 @@ n = 0, Ea = (-515, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5139,30 +4778,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5170,17 +4809,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5188,32 +4823,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -5222,17 +4857,13 @@ n = 0, Ea = (1500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5240,41 +4871,42 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(7230, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (500000, 'cm^3/(mol*s)'), + n = 2, + Ea = (7230, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5282,30 +4914,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5313,17 +4945,13 @@ n = 0, Ea = (11944, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5331,32 +4959,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5364,17 +4992,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5382,47 +5006,48 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2460000.0, 'cm^3/(mol*s)'), n=2, Ea=(8270, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2460000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (8270, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5430,32 +5055,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5463,17 +5088,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5481,32 +5102,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5514,18 +5135,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2(S) + N2 <=> CH2 + N2 1.500E+13 .000 600.00 0.0 0.0 0.0 -CH2(S) + Ar <=> CH2 + Ar 9.000E+12 .000 600.00 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5533,28 +5149,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5562,17 +5178,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5580,28 +5192,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -5609,17 +5221,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5627,30 +5235,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5658,17 +5266,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5676,32 +5280,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5709,17 +5313,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5727,34 +5327,34 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5762,17 +5362,13 @@ n = 0, Ea = (-570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5780,28 +5376,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -5809,17 +5405,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5827,30 +5419,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5858,17 +5450,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5876,30 +5464,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5907,17 +5495,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5925,40 +5509,40 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5966,17 +5550,13 @@ n = 0, Ea = (-550, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5984,30 +5564,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6015,17 +5595,13 @@ n = 0, Ea = (30480, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6033,30 +5609,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6064,17 +5640,13 @@ n = 0, Ea = (20315, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6082,47 +5654,48 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(24500, 'cm^3/(mol*s)'), n=2.47, Ea=(5180, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (24500, 'cm^3/(mol*s)'), + n = 2.47, + Ea = (5180, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6130,34 +5703,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6165,17 +5738,13 @@ n = 0.1, Ea = (10600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6183,32 +5752,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6216,17 +5785,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6234,47 +5799,48 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3320, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3320, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6282,38 +5848,38 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6321,17 +5887,13 @@ n = 1.5, Ea = (9940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6339,38 +5901,38 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6378,17 +5940,13 @@ n = 1.5, Ea = (9940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6396,51 +5954,52 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(227000, 'cm^3/(mol*s)'), n=2, Ea=(9200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (227000, 'cm^3/(mol*s)'), + n = 2, + Ea = (9200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6448,42 +6007,42 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6491,17 +6050,13 @@ n = 1.74, Ea = (10450, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6509,47 +6064,48 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.5e+18, 'cm^3/(mol*s)'), n=-1, Ea=(17000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.5e+18, 'cm^3/(mol*s)'), + n = -1, + Ea = (17000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6557,28 +6113,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6586,17 +6142,13 @@ n = 0, Ea = (400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6604,32 +6156,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6637,17 +6189,13 @@ n = 0, Ea = (900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6655,32 +6203,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6688,17 +6236,13 @@ n = 7.6, Ea = (-3530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6706,28 +6250,28 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6735,17 +6279,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6753,28 +6293,28 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6782,17 +6322,13 @@ n = 0.9, Ea = (1993, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6800,32 +6336,32 @@ reactant1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6833,17 +6369,13 @@ n = -1.39, Ea = (1015, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6851,36 +6383,36 @@ reactant1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6888,17 +6420,13 @@ n = 0, Ea = (3875, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6906,34 +6434,34 @@ reactant1 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -6941,17 +6469,13 @@ n = 0, Ea = (854, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6959,38 +6483,38 @@ reactant1 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6998,17 +6522,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7016,32 +6536,32 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -7050,113 +6570,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" -N + NO <=> N2 + O 2.700E+13 .000 355.00 0.0 0.0 0.0 -N + O2 <=> NO + O 9.000E+09 1.000 6500.00 0.0 0.0 0.0 -N + OH <=> NO + H 3.360E+13 .000 385.00 0.0 0.0 0.0 -N2O + O <=> N2 + O2 1.400E+12 .000 10810.00 0.0 0.0 0.0 -N2O + O <=> NO + NO 2.900E+13 .000 23150.00 0.0 0.0 0.0 -N2O + H <=> N2 + OH 3.870E+14 .000 18880.00 0.0 0.0 0.0 -N2O + OH <=> N2 + HO2 2.000E+12 .000 21060.00 0.0 0.0 0.0 -HO2 + NO <=> NO2 + OH 2.110E+12 .000 -480.00 0.0 0.0 0.0 -NO2 + O <=> NO + O2 3.900E+12 .000 -240.00 0.0 0.0 0.0 -NO2 + H <=> NO + OH 1.320E+14 .000 360.00 0.0 0.0 0.0 -NH + O <=> NO + H 4.000E+13 .000 .00 0.0 0.0 0.0 -NH + H <=> N + H2 3.200E+13 .000 330.00 0.0 0.0 0.0 -NH + OH <=> HNO + H 2.000E+13 .000 .00 0.0 0.0 0.0 -NH + OH <=> N + H2O 2.000E+09 1.200 .00 0.0 0.0 0.0 -NH + O2 <=> HNO + O 4.610E+05 2.000 6500.00 0.0 0.0 0.0 -NH + O2 <=> NO + OH 1.280E+06 1.500 100.00 0.0 0.0 0.0 -NH + N <=> N2 + H 1.500E+13 .000 .00 0.0 0.0 0.0 -NH + H2O <=> HNO + H2 2.000E+13 .000 13850.00 0.0 0.0 0.0 -NH + NO <=> N2 + OH 2.160E+13 -.230 .00 0.0 0.0 0.0 -NH + NO <=> N2O + H 3.650E+14 -.450 .00 0.0 0.0 0.0 -NH2 + O <=> OH + NH 3.000E+12 .000 .00 0.0 0.0 0.0 -NH2 + O <=> H + HNO 3.900E+13 .000 .00 0.0 0.0 0.0 -NH2 + H <=> NH + H2 4.000E+13 .000 3650.00 0.0 0.0 0.0 -NH2 + OH <=> NH + H2O 9.000E+07 1.500 -460.00 0.0 0.0 0.0 -NNH <=> N2 + H 3.300E+08 .000 .00 0.0 0.0 0.0 -NNH + O2 <=> HO2 + N2 5.000E+12 .000 .00 0.0 0.0 0.0 -NNH + O <=> OH + N2 2.500E+13 .000 .00 0.0 0.0 0.0 -NNH + O <=> NH + NO 7.000E+13 .000 .00 0.0 0.0 0.0 -NNH + H <=> H2 + N2 5.000E+13 .000 .00 0.0 0.0 0.0 -NNH + OH <=> H2O + N2 2.000E+13 .000 .00 0.0 0.0 0.0 -NNH + CH3 <=> CH4 + N2 2.500E+13 .000 .00 0.0 0.0 0.0 -HNO + O <=> NO + OH 2.500E+13 .000 .00 0.0 0.0 0.0 -HNO + H <=> H2 + NO 9.000E+11 .720 660.00 0.0 0.0 0.0 -HNO + OH <=> NO + H2O 1.300E+07 1.900 -950.00 0.0 0.0 0.0 -HNO + O2 <=> HO2 + NO 1.000E+13 .000 13000.00 0.0 0.0 0.0 -CN + O <=> CO + N 7.700E+13 .000 .00 0.0 0.0 0.0 -CN + OH <=> NCO + H 4.000E+13 .000 .00 0.0 0.0 0.0 -CN + H2O <=> HCN + OH 8.000E+12 .000 7460.00 0.0 0.0 0.0 -CN + O2 <=> NCO + O 6.140E+12 .000 -440.00 0.0 0.0 0.0 -CN + H2 <=> HCN + H 2.950E+05 2.450 2240.00 0.0 0.0 0.0 -NCO + O <=> NO + CO 2.350E+13 .000 .00 0.0 0.0 0.0 -NCO + H <=> NH + CO 5.400E+13 .000 .00 0.0 0.0 0.0 -NCO + OH <=> NO + H + CO 0.250E+13 .000 .00 0.0 0.0 0.0 -NCO + N <=> N2 + CO 2.000E+13 .000 .00 0.0 0.0 0.0 -NCO + O2 <=> NO + CO2 2.000E+12 .000 20000.00 0.0 0.0 0.0 -NCO + NO <=> N2O + CO 1.900E+17 -1.520 740.00 0.0 0.0 0.0 -NCO + NO <=> N2 + CO2 3.800E+18 -2.000 800.00 0.0 0.0 0.0 -HCN + O <=> NCO + H 2.030E+04 2.640 4980.00 0.0 0.0 0.0 -HCN + O <=> NH + CO 5.070E+03 2.640 4980.00 0.0 0.0 0.0 -HCN + O <=> CN + OH 3.910E+09 1.580 26600.00 0.0 0.0 0.0 -HCN + OH <=> HOCN + H 1.100E+06 2.030 13370.00 0.0 0.0 0.0 -HCN + OH <=> HNCO + H 4.400E+03 2.260 6400.00 0.0 0.0 0.0 -HCN + OH <=> NH2 + CO 1.600E+02 2.560 9000.00 0.0 0.0 0.0 -H2CN + N <=> N2 + CH2 6.000E+13 .000 400.00 0.0 0.0 0.0 -C + N2 <=> CN + N 6.300E+13 .000 46020.00 0.0 0.0 0.0 -CH + N2 <=> HCN + N 3.120E+09 0.880 20130.00 0.0 0.0 0.0 -CH2 + N2 <=> HCN + NH 1.000E+13 .000 74000.00 0.0 0.0 0.0 -CH2(S) + N2 <=> NH + HCN 1.000E+11 .000 65000.00 0.0 0.0 0.0 -C + NO <=> CN + O 1.900E+13 .000 .00 0.0 0.0 0.0 -C + NO <=> CO + N 2.900E+13 .000 .00 0.0 0.0 0.0 -CH + NO <=> HCN + O 4.100E+13 .000 .00 0.0 0.0 0.0 -CH + NO <=> H + NCO 1.620E+13 .000 .00 0.0 0.0 0.0 -CH + NO <=> N + HCO 2.460E+13 .000 .00 0.0 0.0 0.0 -CH2 + NO <=> H + HNCO 3.100E+17 -1.380 1270.00 0.0 0.0 0.0 -CH2 + NO <=> OH + HCN 2.900E+14 -.690 760.00 0.0 0.0 0.0 -CH2 + NO <=> H + HCNO 3.800E+13 -.360 580.00 0.0 0.0 0.0 -CH2(S) + NO <=> H + HNCO 3.100E+17 -1.380 1270.00 0.0 0.0 0.0 -CH2(S) + NO <=> OH + HCN 2.900E+14 -.690 760.00 0.0 0.0 0.0 -CH2(S) + NO <=> H + HCNO 3.800E+13 -.360 580.00 0.0 0.0 0.0 -CH3 + NO <=> HCN + H2O 9.600E+13 .000 28800.00 0.0 0.0 0.0 -CH3 + NO <=> H2CN + OH 1.000E+12 .000 21750.00 0.0 0.0 0.0 -HCNN + O <=> CO + H + N2 2.200E+13 .000 .00 0.0 0.0 0.0 -HCNN + O <=> HCN + NO 2.000E+12 .000 .00 0.0 0.0 0.0 -HCNN + O2 <=> O + HCO + N2 1.200E+13 .000 .00 0.0 0.0 0.0 -HCNN + OH <=> H + HCO + N2 1.200E+13 .000 .00 0.0 0.0 0.0 -HCNN + H <=> CH2 + N2 1.000E+14 .000 .00 0.0 0.0 0.0 -HNCO + O <=> NH + CO2 9.800E+07 1.410 8500.00 0.0 0.0 0.0 -HNCO + O <=> HNO + CO 1.500E+08 1.570 44000.00 0.0 0.0 0.0 -HNCO + O <=> NCO + OH 2.200E+06 2.110 11400.00 0.0 0.0 0.0 -HNCO + H <=> NH2 + CO 2.250E+07 1.700 3800.00 0.0 0.0 0.0 -HNCO + H <=> H2 + NCO 1.050E+05 2.500 13300.00 0.0 0.0 0.0 -HNCO + OH <=> NCO + H2O 3.300E+07 1.500 3600.00 0.0 0.0 0.0 -HNCO + OH <=> NH2 + CO2 3.300E+06 1.500 3600.00 0.0 0.0 0.0 -HCNO + H <=> H + HNCO 2.100E+15 -.690 2850.00 0.0 0.0 0.0 -HCNO + H <=> OH + HCN 2.700E+11 .180 2120.00 0.0 0.0 0.0 -HCNO + H <=> NH2 + CO 1.700E+14 -.750 2890.00 0.0 0.0 0.0 -HOCN + H <=> H + HNCO 2.000E+07 2.000 2000.00 0.0 0.0 0.0 -HCCO + NO <=> HCNO + CO 0.900E+13 .000 .00 0.0 0.0 0.0 -CH3 + N <=> H2CN + H 6.100E+14 -.310 290.00 0.0 0.0 0.0 -CH3 + N <=> HCN + H2 3.700E+12 .150 -90.00 0.0 0.0 0.0 -NH3 + H <=> NH2 + H2 5.400E+05 2.400 9915.00 0.0 0.0 0.0 -NH3 + OH <=> NH2 + H2O 5.000E+07 1.600 955.00 0.0 0.0 0.0 -NH3 + O <=> NH2 + OH 9.400E+06 1.940 6460.00 0.0 0.0 0.0 -NH + CO2 <=> HNO + CO 1.000E+13 .000 14350.00 0.0 0.0 0.0 -CN + NO2 <=> NCO + NO 6.160E+15 -0.752 345.00 0.0 0.0 0.0 -NCO + NO2 <=> N2O + CO2 3.250E+12 .000 -705.00 0.0 0.0 0.0 -N + CO2 <=> NO + CO 3.000E+12 .000 11300.00 0.0 0.0 0.0 -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -7164,32 +6584,32 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7197,17 +6617,13 @@ n = 1.83, Ea = (220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7215,34 +6631,34 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7250,17 +6666,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7268,30 +6680,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -7300,17 +6712,13 @@ n = 0.5, Ea = (-1755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7318,32 +6726,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -7352,17 +6760,13 @@ n = 0, Ea = (1500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7370,28 +6774,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7399,17 +6803,13 @@ n = 0, Ea = (1500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7417,34 +6817,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, reversible = False, @@ -7453,17 +6853,13 @@ n = 0, Ea = (10989, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7471,30 +6867,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -7503,17 +6899,13 @@ n = 0.25, Ea = (-935, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7521,32 +6913,32 @@ reactant1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7554,17 +6946,13 @@ n = 0.29, Ea = (11, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7572,32 +6960,32 @@ reactant1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7605,17 +6993,13 @@ n = 1.61, Ea = (-384, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7623,34 +7007,34 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7658,17 +7042,13 @@ n = 0, Ea = (1808, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7676,38 +7056,38 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -7716,17 +7096,13 @@ n = 0, Ea = (1808, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7734,40 +7110,40 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -7776,17 +7152,13 @@ n = 0, Ea = (39150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7794,34 +7166,34 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7829,17 +7201,13 @@ n = 1.16, Ea = (2405, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7847,38 +7215,38 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -7887,17 +7255,13 @@ n = 1.16, Ea = (2405, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7905,40 +7269,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -7947,17 +7311,13 @@ n = 0.73, Ea = (-1113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7965,42 +7325,42 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -8009,17 +7369,13 @@ n = 0, Ea = (11923, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8027,44 +7383,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -8073,17 +7429,13 @@ n = 1.77, Ea = (5920, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8091,36 +7443,36 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product3 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -8129,17 +7481,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8147,38 +7495,38 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -8187,17 +7535,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8205,38 +7549,38 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -8245,17 +7589,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8263,32 +7603,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8296,17 +7636,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8314,32 +7650,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8347,17 +7683,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8365,34 +7697,34 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8400,17 +7732,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8418,34 +7746,34 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8453,17 +7781,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8471,34 +7795,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.2e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 15.4, '[H][H]': 2.4, 'C(=O)=O': 3.6, '[C]=O': 1.75, '[Ar]': 0.83}, + efficiencies = {'C': 2.0, 'O=C=O': 3.6, 'CC': 3.0, 'O': 15.4, '[H][H]': 2.4, '[C]=O': 1.75, '[Ar]': 0.83}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8506,34 +7826,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(5e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8541,20 +7857,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -8564,18 +7880,14 @@ Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'CC': 1.5, 'O': 0.0, '[O][O]': 0.0, 'C(=O)=O': 1.5, 'N#N': 0.0, '[C]=O': 0.75, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 1.5, 'CC': 1.5, 'O': 0.0, '[O][O]': 0.0, 'N#N': 0.0, '[C]=O': 0.75, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8583,34 +7895,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 0.0, '[H][H]': 0.0, 'C(=O)=O': 0.0, '[Ar]': 0.63}, + efficiencies = {'C': 2.0, 'O=C=O': 0.0, 'CC': 3.0, 'O': 0.0, '[H][H]': 0.0, '[Ar]': 0.63}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8618,36 +7926,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(2.2e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'CC': 3.0, 'C': 2.0, '[H][H]': 0.73, 'O': 3.65, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8655,20 +7959,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -8678,18 +7982,14 @@ Ea = (17000, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 0.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 0.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8697,20 +7997,20 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Lindemann( @@ -8726,29 +8026,14 @@ Ea = (3000, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[O][O]': 6.0, 'C(=O)=O': 3.5, '[C]=O': 1.5, '[Ar]': 0.5}, + efficiencies = {'C': 2.0, 'O=C=O': 3.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[O][O]': 6.0, '[C]=O': 1.5, '[Ar]': 0.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -NO + O + M <=> NO2 + M 1.060E+20 -1.410 .00 0.0 0.0 0.0 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ -NNH + M <=> N2 + H + M 1.300E+14 -.110 4980.00 0.0 0.0 0.0 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ -H + NO + M <=> HNO + M 4.480E+19 -1.320 740.00 0.0 0.0 0.0 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ -NCO + M <=> N + CO + M 3.100E+14 .000 54050.00 0.0 0.0 0.0 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ -HCN + M <=> H + CN + M 1.040E+29 -3.300 126600.00 0.0 0.0 0.0 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ -HNCO + M <=> NH + CO + M 1.180E+16 .000 84720.00 0.0 0.0 0.0 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8756,22 +8041,22 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -8791,24 +8076,14 @@ T3 = (91, 'K'), T1 = (5836, 'K'), T2 = (8552, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -N2O (+M) <=> N2 + O (+M) 7.910E+10 .000 56020.00 0.0 0.0 0.0 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .625/ -LOW / 6.370E+14 .000 56640.00/ -H + HCN (+M) <=> H2CN (+M) 3.300E+13 .000 .00 0.0 0.0 0.0 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ -LOW / 1.400E+26 -3.400 1900.00/ """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8816,24 +8091,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -8853,18 +8128,14 @@ T3 = (74, 'K'), T1 = (2941, 'K'), T2 = (6964, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8872,22 +8143,22 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -8907,18 +8178,14 @@ T3 = (271, 'K'), T1 = (2755, 'K'), T2 = (6570, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8926,24 +8193,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -8963,18 +8230,14 @@ T3 = (103, 'K'), T1 = (1291, 'K'), T2 = (4160, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8982,24 +8245,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -9019,18 +8282,14 @@ T3 = (94, 'K'), T1 = (1555, 'K'), T2 = (4200, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9038,26 +8297,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9077,18 +8336,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9096,26 +8351,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9135,18 +8390,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9154,22 +8405,22 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9184,18 +8435,14 @@ T3 = (132, 'K'), T1 = (1315, 'K'), T2 = (5566, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9203,24 +8450,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9240,18 +8487,14 @@ T3 = (98.5, 'K'), T1 = (1302, 'K'), T2 = (4167, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9259,26 +8502,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9298,18 +8541,14 @@ T3 = (207.5, 'K'), T1 = (2663, 'K'), T2 = (6095, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9317,28 +8556,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9358,18 +8597,14 @@ T3 = (210, 'K'), T1 = (984, 'K'), T2 = (4374, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9377,30 +8612,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9420,18 +8655,14 @@ T3 = (125, 'K'), T1 = (2219, 'K'), T2 = (6882, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9439,22 +8670,22 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -9474,18 +8705,14 @@ T3 = (197, 'K'), T1 = (1540, 'K'), T2 = (10300, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9493,22 +8720,22 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9528,18 +8755,14 @@ T3 = (94, 'K'), T1 = (1756, 'K'), T2 = (5182, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9547,26 +8770,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9586,18 +8809,14 @@ T3 = (195, 'K'), T1 = (5900, 'K'), T2 = (6394, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9605,22 +8824,22 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ HCCO -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -9640,18 +8859,14 @@ T3 = (237, 'K'), T1 = (1652, 'K'), T2 = (5069, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9659,24 +8874,24 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -9696,18 +8911,14 @@ T3 = (275, 'K'), T1 = (1226, 'K'), T2 = (5185, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9715,26 +8926,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9754,18 +8965,14 @@ T3 = (208, 'K'), T1 = (3922, 'K'), T2 = (10180, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9773,30 +8980,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9816,18 +9023,14 @@ T3 = (73.2, 'K'), T1 = (1180, 'K'), T2 = (9999, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9835,26 +9038,26 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9874,18 +9077,14 @@ T3 = (180, 'K'), T1 = (1035, 'K'), T2 = (5417, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9893,22 +9092,22 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -9928,21 +9127,14 @@ T3 = (122, 'K'), T1 = (2535, 'K'), T2 = (9365, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH + N2 (+M) <=> HCNN (+M) 3.100E+12 .150 .00 0.0 0.0 0.0 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ 1.0/ -LOW / 1.300E+25 -3.160 740.00/ -TROE/ .6670 235.00 2117.00 4536.00 / + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9950,26 +9142,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ CH2CHO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -9989,18 +9181,14 @@ T3 = (201, 'K'), T1 = (1773, 'K'), T2 = (5333, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10008,36 +9196,36 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C3H8 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {2,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -10057,17 +9245,13 @@ T3 = (291, 'K'), T1 = (2742, 'K'), T2 = (7748, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from GRI-Mech3.0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Glarborg/C0.py b/input/kinetics/libraries/Glarborg/C0.py index fe677bf3ad..705b1108d3 100644 --- a/input/kinetics/libraries/Glarborg/C0.py +++ b/input/kinetics/libraries/Glarborg/C0.py @@ -6,31 +6,29 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38,17 +36,13 @@ n = -0.41, Ea = (16600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -56,43 +50,44 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+17, 'cm^6/(mol^2*s)'), + n = -0.6, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -100,45 +95,46 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+19, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+19, 'cm^6/(mol^2*s)'), + n = -1, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -146,24 +142,24 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -182,17 +178,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -200,39 +192,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4300, 'cm^3/(mol*s)'), n=2.7, Ea=(-1822, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4300, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-1822, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -240,26 +233,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -267,17 +260,13 @@ n = 1.52, Ea = (3449, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -285,26 +274,26 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -312,17 +301,13 @@ n = 2.433, Ea = (53502, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -330,26 +315,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -357,17 +342,13 @@ n = 0, Ea = (400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -375,26 +356,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -402,17 +383,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -420,26 +397,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -447,17 +424,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -465,28 +438,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -494,27 +467,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -These three add up to give Glarborg's preferred rate, but the third of them -has a negative A which RMG does not like: -HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 -// DUPLICATE -HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 -// DUPLICATE -HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 -// DUPLICATE -Instead here is a rate from Baulch et al JPCRF 1994 as reported by -http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 -although the valid temperature range is not very large... -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], + +""", ) entry( @@ -522,30 +481,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -564,17 +523,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -582,28 +537,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -611,17 +566,13 @@ n = 0, Ea = (3580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -629,28 +580,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -658,17 +609,13 @@ n = 0, Ea = (3760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -676,41 +623,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9600000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C0.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -718,30 +666,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -755,17 +703,13 @@ ), Arrhenius(A=(1.6e+18, 'cm^3/(mol*s)'), n=0, Ea=(29410, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -773,20 +717,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -806,17 +750,13 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.0, '[O][O]': 0.78, 'O': 11.0, 'N#N': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG from Glarborg; extra collision efficiencies taken from Leeds + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -824,22 +764,22 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -855,23 +795,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.5, 'O': 12.0, '[Ar]': 0.64}, + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -H + O2 (+AR) = HO2 (+AR) 1.5E12 0.600 0 0.0 0.0 0.0 -LOW / 9.04E19 -1.500 490 / -TROE / 0.5 1.0E-30 1.0E30 / -H + O2 (+N2) = HO2 (+N2) 1.5E12 0.600 0 0.0 0.0 0.0 -LOW / 6.37E20 -1.720 520 / -TROE / 0.8 1.0E-30 1.0E30 / """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -879,34 +809,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.0, 'O': 0.0, 'N#N': 0.0}, + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -reduced by cfg + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -914,34 +840,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(6.2e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -949,18 +871,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -971,17 +893,13 @@ T0 = (1, 'K'), ), efficiencies = {'[O][O]': 1.5, 'O': 10.0, 'N#N': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -989,35 +907,31 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.5e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.73, 'O': 12.0, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from Glarborg\\C0.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Glarborg/C1.py b/input/kinetics/libraries/Glarborg/C1.py index 9f61d39614..ff1e70f411 100644 --- a/input/kinetics/libraries/Glarborg/C1.py +++ b/input/kinetics/libraries/Glarborg/C1.py @@ -6,31 +6,29 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38,27 +36,13 @@ n = -0.41, Ea = (16600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG - - - - - -Glarborg, -***************************************************************************** -H2/O2 subset * -***************************************************************************** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66,43 +50,44 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+17, 'cm^6/(mol^2*s)'), + n = -0.6, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -110,45 +95,46 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+19, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+19, 'cm^6/(mol^2*s)'), + n = -1, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -156,24 +142,24 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -192,17 +178,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -210,39 +192,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4300, 'cm^3/(mol*s)'), n=2.7, Ea=(-1822, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4300, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-1822, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -250,26 +233,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -277,17 +260,13 @@ n = 1.52, Ea = (3449, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -295,26 +274,26 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -322,17 +301,13 @@ n = 2.433, Ea = (53502, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -340,26 +315,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -367,17 +342,13 @@ n = 0, Ea = (400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -385,26 +356,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -412,17 +383,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -430,26 +397,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -457,17 +424,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -475,28 +438,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -504,27 +467,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -These three add up to give Glarborg's preferred rate, but the third of them -has a negative A which RMG does not like: -HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 -// DUPLICATE -HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 -// DUPLICATE -HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 -// DUPLICATE -Instead here is a rate from Baulch et al JPCRF 1994 as reported by -http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 -although the valid temperature range is not very large... + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -532,30 +481,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -574,17 +523,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -592,28 +537,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -621,17 +566,13 @@ n = 0, Ea = (3580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -639,28 +580,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -668,17 +609,13 @@ n = 0, Ea = (3760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -686,41 +623,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9600000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -728,30 +666,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -765,17 +703,13 @@ ), Arrhenius(A=(1.6e+18, 'cm^3/(mol*s)'), n=0, Ea=(29410, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -783,26 +717,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -810,19 +744,13 @@ n = 0, Ea = (60500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CO/CO2 subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -830,28 +758,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -859,17 +787,13 @@ n = 2.18, Ea = (17943, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -877,30 +801,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -914,17 +838,13 @@ ), Arrhenius(A=(9500000.0, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -932,30 +852,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -963,17 +883,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -981,30 +897,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1012,17 +928,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1030,28 +942,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1059,19 +971,13 @@ n = 1.47, Ea = (2444, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CH2O subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1079,28 +985,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1108,17 +1014,13 @@ n = 0.57, Ea = (2760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1126,43 +1028,44 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (36461, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1170,30 +1073,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1201,17 +1104,13 @@ n = 1.63, Ea = (-1055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -SCRATCH: RMG doesn't like this rate; cfg replaced it with baulch + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1219,45 +1118,46 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" -CH2O + OH = HCO + H2O 4.9E12 0.0 -79.5 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1265,47 +1165,48 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.36, Ea=(4310, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (32, 'cm^3/(mol*s)'), + n = 3.36, + Ea = (4310, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1313,26 +1214,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1340,17 +1241,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1358,26 +1255,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1385,17 +1282,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1403,26 +1296,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1430,17 +1323,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1448,28 +1337,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1477,17 +1366,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1495,28 +1380,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1524,17 +1409,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1542,34 +1423,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1577,17 +1458,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1595,30 +1472,30 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1626,17 +1503,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1644,45 +1517,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4100, 'cm^3/(mol*s)'), + n = 3.156, + Ea = (8755, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CH4 subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1690,43 +1562,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (440000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (6577, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1734,32 +1607,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1767,17 +1640,13 @@ n = 2.182, Ea = (2506, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1785,47 +1654,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1833,34 +1703,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1868,17 +1738,13 @@ n = 0, Ea = (10030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH4 + O2 = CH3 + HO2 see reverse + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1886,34 +1752,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1921,17 +1787,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1939,28 +1801,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1968,17 +1830,13 @@ n = 0, Ea = (15100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1986,28 +1844,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2015,17 +1873,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2033,28 +1887,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2062,17 +1916,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2080,32 +1930,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2113,17 +1963,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2131,43 +1977,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=3, Ea=(2780, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 3, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2175,30 +2022,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2206,17 +2053,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2224,32 +2067,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2257,17 +2100,13 @@ n = 2.228, Ea = (-3020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2275,32 +2114,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2308,21 +2147,13 @@ n = 0.2688, Ea = (-687.5, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -RMG dislikes! replaced with Jasper -CH3 + HO2 = CH4 + O2 2.5E08 1.250 -1630 0.0 0.0 0.0 -CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 -replace with Jasper """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2330,30 +2161,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -2361,17 +2192,13 @@ n = 0, Ea = (28297, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2379,30 +2206,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2410,17 +2237,13 @@ n = 0, Ea = (9842, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2428,32 +2251,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2461,17 +2284,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2479,34 +2298,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2514,17 +2333,13 @@ n = 0, Ea = (16055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2532,30 +2347,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2563,17 +2378,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + H = CH + H2 1.0E18 -1.560 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2581,26 +2392,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2608,17 +2419,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2626,28 +2433,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2655,17 +2462,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2673,28 +2476,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2702,17 +2505,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + OH = CH + H2O 1.1E07 2.000 3000 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2720,32 +2519,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2753,17 +2552,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2771,28 +2566,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -2800,17 +2595,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2818,28 +2609,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2847,17 +2638,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2865,32 +2652,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2898,17 +2685,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2916,30 +2699,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2947,17 +2730,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2965,26 +2744,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2992,17 +2771,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3010,30 +2785,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3041,17 +2816,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2(S) + H = CH + H2 3.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3059,28 +2830,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3088,17 +2859,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3106,32 +2873,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3139,17 +2906,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3157,30 +2920,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3188,17 +2951,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3206,30 +2965,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3237,17 +2996,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3255,32 +3010,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3288,25 +3043,13 @@ n = 1.24, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH + H = C + H2 1.5E14 0.000 0 0.0 0.0 0.0 -CH + O = CO + H 5.7E13 0.000 0 0.0 0.0 0.0 -CH + OH = HCO + H 3.0E13 0.000 0 0.0 0.0 0.0 -CH + OH = C + H2O 4.0E07 2.000 3000 0.0 0.0 0.0 -CH + O2 = HCO + O 3.3E13 0.000 0 0.0 0.0 0.0 -CH + H2O = CH2O + H 5.7E12 0.000 -755 0.0 0.0 0.0 -CH + CO2 = HCO + CO 8.8E06 1.750 -1040 0.0 0.0 0.0 -C + OH = CO + H 5.0E13 0.000 0 0.0 0.0 0.0 -C + O2 = CO + O 2.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3314,32 +3057,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3347,17 +3090,13 @@ n = 1.24, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3365,32 +3104,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3398,17 +3137,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3416,32 +3151,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3449,17 +3184,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3467,34 +3198,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3502,17 +3233,13 @@ n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3520,34 +3247,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3555,17 +3282,13 @@ n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3573,36 +3296,36 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3610,17 +3333,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3628,34 +3347,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3663,17 +3382,13 @@ n = 0, Ea = (46600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3681,34 +3396,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3716,17 +3431,13 @@ n = 0, Ea = (54800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3734,30 +3445,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3765,17 +3476,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3783,30 +3490,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3814,17 +3521,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3832,30 +3535,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3863,17 +3566,13 @@ n = 0, Ea = (-693, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3881,32 +3580,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3914,17 +3613,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3932,34 +3627,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3967,17 +3662,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3985,32 +3676,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -4024,17 +3715,13 @@ ), Arrhenius(A=(2.9e+16, 'cm^3/(mol*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4042,34 +3729,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4077,17 +3764,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4095,34 +3778,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4130,17 +3813,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4148,49 +3827,50 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.81, Ea=(5862, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5862, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4198,38 +3878,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4237,17 +3917,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4255,38 +3931,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4294,17 +3970,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4312,51 +3984,52 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(22, 'cm^3/(mol*s)'), n=3.1, Ea=(16227, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (22, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (16227, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4364,30 +4037,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4395,17 +4068,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4413,30 +4082,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4444,17 +4113,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4462,30 +4127,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4493,17 +4158,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4511,32 +4172,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4544,17 +4205,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4562,34 +4219,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4597,17 +4254,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4615,32 +4268,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4648,17 +4301,13 @@ n = 0, Ea = (1749, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4666,32 +4315,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4699,17 +4348,13 @@ n = -4.93, Ea = (9080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4717,36 +4362,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4754,17 +4399,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4772,38 +4413,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4811,17 +4452,13 @@ n = 0, Ea = (15073, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4829,36 +4466,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4866,17 +4503,13 @@ n = 0, Ea = (2981, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4884,38 +4517,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4923,17 +4556,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4941,38 +4570,38 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4980,17 +4609,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4998,34 +4623,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5033,17 +4658,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5051,34 +4672,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5086,17 +4707,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5104,38 +4721,38 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5143,17 +4760,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5161,34 +4774,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5196,17 +4809,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5214,36 +4823,36 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5251,17 +4860,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5269,40 +4874,40 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5310,17 +4915,13 @@ n = 0, Ea = (-258, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5328,51 +4929,52 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5380,32 +4982,32 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5413,17 +5015,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5431,32 +5029,32 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5464,17 +5062,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5482,34 +5076,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5517,17 +5111,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5535,34 +5125,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5570,17 +5160,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5588,36 +5174,36 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5625,17 +5211,13 @@ n = 0, Ea = (-1490, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5643,38 +5225,38 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5682,17 +5264,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5700,53 +5278,54 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5754,40 +5333,40 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5795,17 +5374,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5813,34 +5388,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5848,17 +5423,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5866,51 +5437,52 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5918,40 +5490,40 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5959,17 +5531,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5977,42 +5545,42 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6020,17 +5588,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6038,46 +5602,46 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -6096,17 +5660,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6114,46 +5674,46 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6161,17 +5721,13 @@ n = -0.55, Ea = (-1600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6179,44 +5735,44 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6224,17 +5780,13 @@ n = 0, Ea = (-1410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6242,59 +5794,60 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19, 'cm^3/(mol*s)'), + n = 3.64, + Ea = (17100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C1.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6302,22 +5855,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Lindemann( @@ -6333,22 +5886,14 @@ Ea = (73479, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG from Glarborg - - -C1 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6356,22 +5901,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Lindemann( @@ -6382,18 +5927,14 @@ Ea = (65849, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6401,20 +5942,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -6434,17 +5975,13 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.0, '[O][O]': 0.78, 'O': 11.0, 'N#N': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG from Glarborg; extra collision efficiencies taken from Leeds + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6452,22 +5989,22 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -6483,23 +6020,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.5, 'O': 12.0, '[Ar]': 0.64}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -H + O2 (+AR) = HO2 (+AR) 1.5E12 0.600 0 0.0 0.0 0.0 -LOW / 9.04E19 -1.500 490 / -TROE / 0.5 1.0E-30 1.0E30 / -H + O2 (+N2) = HO2 (+N2) 1.5E12 0.600 0 0.0 0.0 0.0 -LOW / 6.37E20 -1.720 520 / -TROE / 0.8 1.0E-30 1.0E30 / """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6507,20 +6034,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -6540,18 +6067,14 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6559,24 +6082,24 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -6597,17 +6120,13 @@ T1 = (3230, 'K'), T2 = (1e+30, 'K'), efficiencies = {'CC': 4.8, 'C': 1.9}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C1 system + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6615,22 +6134,22 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -6646,17 +6165,13 @@ T1 = (1995, 'K'), T2 = (5590, 'K'), efficiencies = {'O': 6.0, 'N#N': 1.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6664,30 +6179,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -6707,18 +6222,14 @@ T3 = (73, 'K'), T1 = (1180, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6726,26 +6237,26 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -6760,18 +6271,14 @@ T3 = (1910, 'K'), T1 = (59.51, 'K'), T2 = (9374, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6779,24 +6286,24 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Troe( @@ -6816,18 +6323,14 @@ T3 = (67.6, 'K'), T1 = (1855, 'K'), T2 = (7543, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6835,26 +6338,26 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -6874,18 +6377,14 @@ T3 = (210, 'K'), T1 = (1434, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6893,24 +6392,24 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Troe( @@ -6924,18 +6423,14 @@ alpha = 0.5, T3 = (1000, 'K'), T1 = (2000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6943,26 +6438,26 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -6982,18 +6477,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7001,34 +6492,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.0, 'O': 0.0, 'N#N': 0.0}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -reduced by cfg + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7036,34 +6523,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(6.2e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7071,18 +6554,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -7093,17 +6576,13 @@ T0 = (1, 'K'), ), efficiencies = {'[O][O]': 1.5, 'O': 10.0, 'N#N': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7111,36 +6590,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.5e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.73, 'O': 12.0, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7148,16 +6623,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -7168,20 +6643,13 @@ T0 = (1, 'K'), ), efficiencies = {'[H]': 0.0, 'O': 0.0, 'N#N': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C1 -CH2 + M = CH + H + M 5.6E15 0.000 89000 0.0 0.0 0.0 -CH2 + M = C + H2 + M 5.8E12 0.500 68500 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7189,26 +6657,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -7278,7 +6746,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius(A=(0, 'cm^3/(mol*s)'), n=0, Ea=(1, 'cal/mol'), T0=(1, 'K')), ), PDepArrhenius( pressures = ([0.001, 1, 3, 10, 20, 50, 80, 100, 650, 2000], 'atm'), @@ -7294,28 +6761,15 @@ Arrhenius(A=(700000, 'cm^3/(mol*s)'), n=1.7, Ea=(298, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(0, 'cm^3/(mol*s)'), n=0, Ea=(2, 'cal/mol'), T0=(1, 'K')), ), ], + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -PLOG Reactions: CO/CO2 subset * -***************************************************************************** - -(0.001-2000 bar, 300","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7323,22 +6777,22 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, degeneracy = 1, duplicate = True, @@ -7378,7 +6832,6 @@ Arrhenius(A=(3.2e+41, 'cm^3/(mol*s)'), n=-10, Ea=(6955, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(5.5e+44, 'cm^3/(mol*s)'), n=-11, Ea=(7948, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(5.5e+44, 'cm^3/(mol*s)'), n=-11, Ea=(7948, 'cal/mol'), T0=(1, 'K')), ), PDepArrhenius( pressures = ([0.001, 1, 3, 10, 20, 50, 80, 100, 650, 2000], 'atm'), @@ -7409,12 +6862,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (2.7e+67, 'cm^3/(mol*s)'), - n = -17, - Ea = (22851, 'cal/mol'), - T0 = (1, 'K'), - ), ), PDepArrhenius( pressures = ([0.001, 1, 3, 10, 20, 50, 80, 100, 650, 2000], 'atm'), @@ -7440,26 +6887,15 @@ ), Arrhenius(A=(1e+74, 'cm^3/(mol*s)'), n=-18, Ea=(37157, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(1e+74, 'cm^3/(mol*s)'), n=-18, Ea=(37157, 'cal/mol'), T0=(1, 'K')), ), ], + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -(0.001-2000 bar, 300","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7467,22 +6903,22 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -7497,7 +6933,6 @@ Arrhenius(A=(1.4e+58, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.8e+58, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2.8e+58, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), ), PDepArrhenius( pressures = ([1, 10, 20, 50, 100], 'atm'), @@ -7508,26 +6943,15 @@ Arrhenius(A=(1e+71, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2e+71, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2e+71, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), ), ], + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -(1-100 bar, 300","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7535,20 +6959,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -7585,29 +7009,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (53000000000000.0, 's^-1'), - n = -0.865, - Ea = (16755, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -PLOG Reactions: CH2O subset * -***************************************************************************** - -General pressure dependency -HCO = H + CO 9.83E11*P[bar]^0.865 -0.865 16755 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7615,26 +7023,26 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, degeneracy = 1, duplicate = True, @@ -7669,12 +7077,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.1e+19, 'cm^3/(mol*s)'), - n = -2.3, - Ea = (1800, 'cal/mol'), - T0 = (1, 'K'), - ), ), PDepArrhenius( pressures = ([1, 10, 20, 50, 100], 'atm'), @@ -7700,30 +7102,15 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (4.1e+30, 'cm^3/(mol*s)'), - n = -5.7, - Ea = (8750, 'cal/mol'), - T0 = (1, 'K'), - ), ), ], + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -PLOG Reactions: CH4 subset * -***************************************************************************** - -fit to FER/TRO06 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7731,28 +7118,28 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -7763,17 +7150,12 @@ Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C1.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Glarborg/C2.py b/input/kinetics/libraries/Glarborg/C2.py index df2ea25209..b0f99f5ea4 100644 --- a/input/kinetics/libraries/Glarborg/C2.py +++ b/input/kinetics/libraries/Glarborg/C2.py @@ -6,31 +6,29 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38,27 +36,13 @@ n = -0.41, Ea = (16600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG - - - - -Glarborg, - -***************************************************************************** -H2/O2 subset * -***************************************************************************** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66,43 +50,44 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+17, 'cm^6/(mol^2*s)'), + n = -0.6, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -110,45 +95,46 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+19, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+19, 'cm^6/(mol^2*s)'), + n = -1, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -156,24 +142,24 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -192,17 +178,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -210,39 +192,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4300, 'cm^3/(mol*s)'), n=2.7, Ea=(-1822, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4300, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-1822, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -250,26 +233,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -277,17 +260,13 @@ n = 1.52, Ea = (3449, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -295,26 +274,26 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -322,17 +301,13 @@ n = 2.433, Ea = (53502, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -340,26 +315,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -367,17 +342,13 @@ n = 0, Ea = (400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -385,26 +356,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -412,17 +383,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -430,26 +397,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -457,17 +424,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -475,28 +438,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -504,27 +467,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -These three add up to give Glarborg's preferred rate, but the third of them -has a negative A which RMG does not like: -HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 -// DUPLICATE -HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 -// DUPLICATE -HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 -// DUPLICATE -Instead here is a rate from Baulch et al JPCRF 1994 as reported by -http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 -although the valid temperature range is not very large... + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -532,30 +481,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -574,17 +523,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -592,28 +537,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -621,17 +566,13 @@ n = 0, Ea = (3580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -639,28 +580,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -668,17 +609,13 @@ n = 0, Ea = (3760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -686,41 +623,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9600000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -728,30 +666,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -765,17 +703,13 @@ ), Arrhenius(A=(1.6e+18, 'cm^3/(mol*s)'), n=0, Ea=(29410, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -783,26 +717,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -810,19 +744,13 @@ n = 0, Ea = (60500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CO/CO2 subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -830,28 +758,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -859,17 +787,13 @@ n = 2.18, Ea = (17943, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -877,30 +801,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -914,17 +838,13 @@ ), Arrhenius(A=(9500000.0, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -932,30 +852,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -963,17 +883,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -981,30 +897,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1012,17 +928,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1030,28 +942,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1059,19 +971,13 @@ n = 1.47, Ea = (2444, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CH2O subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1079,28 +985,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1108,17 +1014,13 @@ n = 0.57, Ea = (2760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1126,43 +1028,44 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (36461, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1170,30 +1073,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1201,17 +1104,13 @@ n = 1.63, Ea = (-1055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -SCRATCH: RMG doesn't like this rate; cfg replaced it with baulch + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1219,45 +1118,46 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" -CH2O + OH = HCO + H2O 4.9E12 0.0 -79.5 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1265,47 +1165,48 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.36, Ea=(4310, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (32, 'cm^3/(mol*s)'), + n = 3.36, + Ea = (4310, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1313,26 +1214,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1340,17 +1241,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1358,26 +1255,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1385,17 +1282,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1403,26 +1296,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1430,17 +1323,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1448,28 +1337,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1477,17 +1366,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1495,28 +1380,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1524,17 +1409,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1542,34 +1423,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1577,17 +1458,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1595,30 +1472,30 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1626,17 +1503,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1644,45 +1517,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4100, 'cm^3/(mol*s)'), + n = 3.156, + Ea = (8755, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CH4 subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1690,43 +1562,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (440000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (6577, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1734,32 +1607,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1767,17 +1640,13 @@ n = 2.182, Ea = (2506, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1785,47 +1654,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1833,34 +1703,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1868,17 +1738,13 @@ n = 0, Ea = (10030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH4 + O2 = CH3 + HO2 see reverse + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1886,34 +1752,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1921,17 +1787,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1939,28 +1801,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1968,17 +1830,13 @@ n = 0, Ea = (15100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1986,28 +1844,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2015,17 +1873,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2033,28 +1887,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2062,17 +1916,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2080,32 +1930,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2113,17 +1963,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2131,43 +1977,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=3, Ea=(2780, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 3, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2175,30 +2022,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2206,17 +2053,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2224,32 +2067,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2257,17 +2100,13 @@ n = 2.228, Ea = (-3020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2275,32 +2114,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2308,21 +2147,13 @@ n = 0.2688, Ea = (-687.5, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -RMG dislikes! replaced with Jasper -CH3 + HO2 = CH4 + O2 2.5E08 1.250 -1630 0.0 0.0 0.0 -CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 -replace with Jasper """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2330,30 +2161,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -2361,17 +2192,13 @@ n = 0, Ea = (28297, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2379,30 +2206,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2410,17 +2237,13 @@ n = 0, Ea = (9842, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2428,32 +2251,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2461,17 +2284,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2479,34 +2298,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2514,17 +2333,13 @@ n = 0, Ea = (16055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2532,30 +2347,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2563,17 +2378,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + H = CH + H2 1.0E18 -1.560 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2581,26 +2392,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2608,17 +2419,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2626,28 +2433,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2655,17 +2462,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2673,28 +2476,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2702,17 +2505,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + OH = CH + H2O 1.1E07 2.000 3000 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2720,32 +2519,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2753,17 +2552,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2771,28 +2566,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -2800,17 +2595,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2818,28 +2609,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2847,17 +2638,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2865,32 +2652,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2898,17 +2685,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2916,30 +2699,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2947,17 +2730,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2965,26 +2744,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2992,17 +2771,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3010,30 +2785,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3041,17 +2816,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2(S) + H = CH + H2 3.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3059,28 +2830,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3088,17 +2859,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3106,32 +2873,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3139,17 +2906,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3157,30 +2920,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3188,17 +2951,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3206,30 +2965,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3237,17 +2996,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3255,32 +3010,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3288,25 +3043,13 @@ n = 1.24, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH + H = C + H2 1.5E14 0.000 0 0.0 0.0 0.0 -CH + O = CO + H 5.7E13 0.000 0 0.0 0.0 0.0 -CH + OH = HCO + H 3.0E13 0.000 0 0.0 0.0 0.0 -CH + OH = C + H2O 4.0E07 2.000 3000 0.0 0.0 0.0 -CH + O2 = HCO + O 3.3E13 0.000 0 0.0 0.0 0.0 -CH + H2O = CH2O + H 5.7E12 0.000 -755 0.0 0.0 0.0 -CH + CO2 = HCO + CO 8.8E06 1.750 -1040 0.0 0.0 0.0 -C + OH = CO + H 5.0E13 0.000 0 0.0 0.0 0.0 -C + O2 = CO + O 2.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3314,32 +3057,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3347,17 +3090,13 @@ n = 1.24, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3365,32 +3104,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3398,17 +3137,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3416,32 +3151,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3449,17 +3184,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3467,34 +3198,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3502,17 +3233,13 @@ n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3520,34 +3247,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3555,17 +3282,13 @@ n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3573,36 +3296,36 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3610,17 +3333,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3628,34 +3347,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3663,17 +3382,13 @@ n = 0, Ea = (46600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3681,34 +3396,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3716,17 +3431,13 @@ n = 0, Ea = (54800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3734,30 +3445,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3765,17 +3476,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3783,30 +3490,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3814,17 +3521,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3832,30 +3535,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3863,17 +3566,13 @@ n = 0, Ea = (-693, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3881,32 +3580,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3914,17 +3613,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3932,34 +3627,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3967,17 +3662,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3985,32 +3676,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -4024,17 +3715,13 @@ ), Arrhenius(A=(2.9e+16, 'cm^3/(mol*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4042,34 +3729,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4077,17 +3764,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4095,34 +3778,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4130,17 +3813,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4148,49 +3827,50 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.81, Ea=(5862, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5862, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4198,38 +3878,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4237,17 +3917,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4255,38 +3931,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4294,17 +3970,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4312,51 +3984,52 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(22, 'cm^3/(mol*s)'), n=3.1, Ea=(16227, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (22, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (16227, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4364,30 +4037,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4395,17 +4068,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4413,30 +4082,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4444,17 +4113,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4462,30 +4127,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4493,17 +4158,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4511,32 +4172,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4544,17 +4205,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4562,34 +4219,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4597,17 +4254,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4615,32 +4268,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4648,17 +4301,13 @@ n = 0, Ea = (1749, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4666,32 +4315,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4699,17 +4348,13 @@ n = -4.93, Ea = (9080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4717,36 +4362,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4754,17 +4399,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4772,38 +4413,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4811,17 +4452,13 @@ n = 0, Ea = (15073, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4829,36 +4466,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4866,17 +4503,13 @@ n = 0, Ea = (2981, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4884,38 +4517,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4923,17 +4556,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4941,38 +4570,38 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4980,17 +4609,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4998,34 +4623,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5033,17 +4658,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5051,34 +4672,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5086,17 +4707,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5104,38 +4721,38 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5143,17 +4760,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5161,34 +4774,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5196,17 +4809,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5214,36 +4823,36 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5251,17 +4860,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5269,40 +4874,40 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5310,17 +4915,13 @@ n = 0, Ea = (-258, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5328,51 +4929,52 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5380,32 +4982,32 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5413,17 +5015,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5431,32 +5029,32 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5464,17 +5062,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5482,34 +5076,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5517,17 +5111,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5535,34 +5125,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5570,17 +5160,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5588,36 +5174,36 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5625,17 +5211,13 @@ n = 0, Ea = (-1490, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5643,38 +5225,38 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5682,17 +5264,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5700,53 +5278,54 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5754,40 +5333,40 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5795,17 +5374,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5813,34 +5388,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5848,17 +5423,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5866,51 +5437,52 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5918,40 +5490,40 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5959,17 +5531,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5977,42 +5545,42 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6020,17 +5588,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6038,46 +5602,46 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -6096,17 +5660,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6114,46 +5674,46 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6161,17 +5721,13 @@ n = -0.55, Ea = (-1600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6179,44 +5735,44 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6224,17 +5780,13 @@ n = 0, Ea = (-1410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6242,59 +5794,60 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19, 'cm^3/(mol*s)'), + n = 3.64, + Ea = (17100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6302,36 +5855,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6339,19 +5892,13 @@ n = 0, Ea = (9220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -C2 subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6359,49 +5906,50 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1e-07, 'cm^3/(mol*s)'), n=6.5, Ea=(274, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1e-07, 'cm^3/(mol*s)'), + n = 6.5, + Ea = (274, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6409,51 +5957,52 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9200000.0, 'cm^3/(mol*s)'), n=2, Ea=(990, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (990, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6461,53 +6010,54 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.5, Ea=(16850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (110000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6515,51 +6065,52 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730000, 'cm^3/(mol*s)'), n=2.5, Ea=(49160, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (49160, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6567,42 +6118,42 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -6621,17 +6172,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6639,40 +6186,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6680,17 +6227,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6698,34 +6241,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6733,17 +6276,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6751,34 +6290,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6786,17 +6325,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6804,34 +6339,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6839,17 +6374,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6857,36 +6388,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6894,17 +6425,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6912,38 +6439,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6951,17 +6478,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6969,36 +6492,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7006,17 +6529,13 @@ n = 1.09, Ea = (-1975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7024,53 +6543,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7078,38 +6598,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -7117,17 +6637,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7135,40 +6651,40 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7176,17 +6692,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2H5 + HCO = C2H6 + CO 1.2E14 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7194,46 +6706,46 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7241,17 +6753,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7259,45 +6767,46 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.62, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7305,32 +6814,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7338,17 +6847,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH4 + CH = C2H4 + H 3.0E13 0.000 -400 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7356,32 +6861,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7389,17 +6894,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7407,32 +6908,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -7451,17 +6952,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7469,32 +6966,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -7513,17 +7010,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7531,34 +7024,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7566,18 +7059,13 @@ n = 1.8, Ea = (4166, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -RMG doesn't like this rate; I replaced it with NIST -C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7585,36 +7073,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7622,19 +7110,13 @@ n = 0, Ea = (17200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Alternative fit to 60 atm,600-900K with no duplicate -fit to 60 atm,600-900K -C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7642,34 +7124,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7677,17 +7159,13 @@ n = 0, Ea = (60010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7695,38 +7173,38 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7734,17 +7212,13 @@ n = 1.56, Ea = (16630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7752,30 +7226,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7783,17 +7257,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7801,30 +7271,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7832,17 +7302,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH3 + CH = C2H3 + H 3.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7850,32 +7316,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7883,17 +7349,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7901,34 +7363,34 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7936,17 +7398,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7954,45 +7412,42 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3e+36, 'cm^3/(mol*s)'), n=-8, Ea=(5680, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3e+36, 'cm^3/(mol*s)'), + n = -8, + Ea = (5680, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" -PM 60 bar -RMG dislikes; cfg replaced w mclin -C2H3 + O2 = CH2CHOO 1.1E12 0.000 -1680 0.0 0.0 0.0 -C.F.Goldsmith replaced the above rate expression from Glarborg with the following rate expression from -A. M. Mebel, E. W. G. Diau, M. C. Lin, and K. Morokuma J. Am. Chem. Soc. 1996, 118, 9759-9771 http://dx.doi.org/10.1021/ja961476e + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8000,32 +7455,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8033,17 +7488,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8051,32 +7502,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -8084,17 +7535,13 @@ n = 0, Ea = (4800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8102,32 +7549,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8135,17 +7582,13 @@ n = 0, Ea = (7930, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8153,32 +7596,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8186,17 +7629,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8204,32 +7643,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8237,17 +7676,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8255,49 +7690,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5400, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5400, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8305,34 +7741,34 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8340,17 +7776,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8358,36 +7790,36 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8395,17 +7827,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8413,38 +7841,38 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8452,17 +7880,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2H3 + CH = CH2 + C2H2 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8470,34 +7894,34 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8505,17 +7929,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8523,34 +7943,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8558,18 +7978,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH3 + C = C2H2 + H 5.0E13 0.000 0 0.0 0.0 0.0 -CH2 + CH = C2H2 + H 4.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8577,28 +7992,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8606,17 +8021,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + CH2 = C2H2 + H + H 4.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8624,41 +8035,42 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(6100000.0, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8666,28 +8078,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8695,17 +8107,13 @@ n = -0.6, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8713,32 +8121,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8746,17 +8154,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8764,32 +8168,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -8797,17 +8201,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8815,30 +8215,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8846,17 +8246,13 @@ n = 1.8, Ea = (30600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8864,32 +8260,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8897,17 +8293,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8915,31 +8307,32 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(10000000.0, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (10000000.0, 's^-1'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8947,28 +8340,28 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8976,17 +8369,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8994,30 +8383,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9025,17 +8414,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9043,30 +8428,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9074,17 +8459,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9092,39 +8473,40 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (400000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9132,28 +8514,28 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9161,18 +8543,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + C = C2H + H 5.0E13 0.000 0 0.0 0.0 0.0 -C2H + O = CH + CO 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9180,28 +8557,28 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9209,17 +8586,13 @@ n = 2, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9227,41 +8600,42 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.39, Ea=(864, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (410000, 'cm^3/(mol*s)'), + n = 2.39, + Ea = (864, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9269,32 +8643,32 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9302,17 +8676,13 @@ n = -0.16, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9320,34 +8690,34 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9355,17 +8725,13 @@ n = 0, Ea = (976, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9373,26 +8739,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9400,17 +8766,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2 + O = C + CO 1.0E14 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9418,26 +8780,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -9445,17 +8807,13 @@ n = 0, Ea = (980, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9463,38 +8821,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9502,17 +8860,13 @@ n = 1.65, Ea = (2827, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9520,38 +8874,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9559,17 +8913,13 @@ n = 1.8, Ea = (5098, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9577,38 +8927,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9616,17 +8966,13 @@ n = 1.65, Ea = (3038, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9634,38 +8980,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9673,17 +9019,13 @@ n = 1.85, Ea = (1824, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9691,38 +9033,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9730,17 +9072,13 @@ n = 1.7, Ea = (5459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9748,38 +9086,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9787,17 +9125,13 @@ n = 2, Ea = (4448, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9805,40 +9139,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9846,17 +9180,13 @@ n = 0.15, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9864,40 +9194,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9905,17 +9235,13 @@ n = 0.27, Ea = (600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9923,40 +9249,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9964,17 +9290,13 @@ n = 0.3, Ea = (1634, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9982,55 +9304,56 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10038,55 +9361,56 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12000, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10094,42 +9418,42 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10137,17 +9461,13 @@ n = 0, Ea = (24000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10155,57 +9475,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730, 'cm^3/(mol*s)'), n=2.99, Ea=(7948, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730, 'cm^3/(mol*s)'), + n = 2.99, + Ea = (7948, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10213,57 +9534,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.18, Ea=(9622, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 3.18, + Ea = (9622, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10271,57 +9593,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(150, 'cm^3/(mol*s)'), n=2.99, Ea=(7649, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (150, 'cm^3/(mol*s)'), + n = 2.99, + Ea = (7649, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10329,36 +9652,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10366,17 +9689,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10384,36 +9703,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10421,17 +9740,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10439,36 +9754,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10476,17 +9791,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10494,38 +9805,38 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10533,17 +9844,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10551,44 +9858,44 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10596,17 +9903,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10614,38 +9917,38 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -10664,17 +9967,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10682,43 +9981,44 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(220000, 's^-1'), n=2.84, Ea=(32920, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220000, 's^-1'), + n = 2.84, + Ea = (32920, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10726,39 +10026,40 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.8e-29, 's^-1'), n=11.9, Ea=(4450, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.8e-29, 's^-1'), + n = 11.9, + Ea = (4450, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10766,36 +10067,36 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10803,17 +10104,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10821,36 +10118,36 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10858,17 +10155,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10876,38 +10169,38 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10915,17 +10208,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10933,40 +10222,40 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10974,17 +10263,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10992,44 +10277,44 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -11038,17 +10323,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11056,38 +10337,38 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11095,17 +10376,13 @@ n = 1.09, Ea = (-1975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11113,43 +10390,44 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(13000000000000.0, 's^-1'), n=0, Ea=(20060, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13000000000000.0, 's^-1'), + n = 0, + Ea = (20060, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11157,36 +10435,36 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11194,17 +10472,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11212,38 +10486,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11251,17 +10525,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11269,38 +10539,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11308,17 +10578,13 @@ n = 0, Ea = (645, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11326,38 +10592,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11365,17 +10631,13 @@ n = -4.93, Ea = (9080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11383,34 +10645,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11418,17 +10680,13 @@ n = -0.35, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11436,34 +10694,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11471,17 +10729,13 @@ n = 0.4, Ea = (5359, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11489,34 +10743,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11524,17 +10778,13 @@ n = -1.9, Ea = (2975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11542,34 +10792,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11577,17 +10827,13 @@ n = -0.2, Ea = (3556, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11595,36 +10841,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11632,17 +10878,13 @@ n = 0.3, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11650,36 +10892,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11687,17 +10929,13 @@ n = -0.6, Ea = (800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11705,38 +10943,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11744,17 +10982,13 @@ n = -2.2, Ea = (14030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11762,38 +10996,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11801,17 +11035,13 @@ n = 0.4, Ea = (14864, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11819,49 +11049,50 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (120000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (37554, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11869,53 +11100,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 5.8, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11923,53 +11155,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25, 'cm^3/(mol*s)'), n=3.15, Ea=(5727, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (5727, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11977,28 +11210,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12006,17 +11239,13 @@ n = 0.2, Ea = (71780, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12024,28 +11253,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12053,17 +11282,13 @@ n = 0.4, Ea = (61880, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12071,28 +11296,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12100,17 +11325,13 @@ n = 0.25, Ea = (65310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12118,28 +11339,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12147,17 +11368,13 @@ n = -0.2, Ea = (63030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12165,24 +11382,24 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12190,17 +11407,13 @@ n = -0.75, Ea = (46424, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12208,28 +11421,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12237,17 +11450,13 @@ n = 0.06, Ea = (69530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12255,34 +11464,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12290,17 +11499,13 @@ n = 0, Ea = (8310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12308,34 +11513,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12343,17 +11548,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12361,34 +11562,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12396,17 +11597,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12414,34 +11611,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12449,17 +11646,13 @@ n = 0, Ea = (5250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12467,36 +11660,36 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12504,17 +11697,13 @@ n = 0, Ea = (3610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12522,38 +11711,38 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12561,17 +11750,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12579,36 +11764,36 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12616,17 +11801,13 @@ n = 0, Ea = (61500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12634,40 +11815,40 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12675,17 +11856,13 @@ n = 0, Ea = (11830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12693,47 +11870,48 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.63, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.63, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12741,34 +11919,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12776,17 +11954,13 @@ n = 1.7, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12794,34 +11968,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -12840,17 +12014,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12858,34 +12028,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12893,17 +12063,13 @@ n = 2, Ea = (4400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12911,49 +12077,50 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.13, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12961,36 +12128,36 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12998,17 +12165,13 @@ n = 0.3, Ea = (1600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13016,40 +12179,40 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -13058,17 +12221,13 @@ n = 1.8, Ea = (39000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13076,32 +12235,32 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13109,17 +12268,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13127,32 +12282,32 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OCHCHO -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,D} {6,S} -3 O 0 {1,D} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 O 0 2 {1,D} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13160,17 +12315,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13178,47 +12329,48 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(140, 'cm^3/(mol*s)'), n=3.4, Ea=(3700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (140, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (3700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13226,35 +12378,36 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.7e+31, 's^-1'), n=-6.9, Ea=(14994, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.7e+31, 's^-1'), + n = -6.9, + Ea = (14994, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" -#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13262,39 +12415,40 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(50000000000000.0, 's^-1'), n=0, Ea=(14863, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (50000000000000.0, 's^-1'), + n = 0, + Ea = (14863, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13302,39 +12456,40 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(7100000000000.0, 's^-1'), n=0, Ea=(14280, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7100000000000.0, 's^-1'), + n = 0, + Ea = (14280, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13342,32 +12497,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13375,17 +12530,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13393,32 +12544,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13426,17 +12577,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13444,32 +12591,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13477,17 +12624,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13495,32 +12638,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13528,17 +12671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13546,34 +12685,34 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13581,17 +12720,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13599,34 +12734,34 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13634,17 +12769,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13652,42 +12783,42 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13695,17 +12826,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13713,40 +12840,40 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13754,17 +12881,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13772,36 +12895,36 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13809,17 +12932,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13827,36 +12946,36 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13864,17 +12983,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13882,26 +12997,26 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -13909,17 +13024,13 @@ n = 1.61, Ea = (2627, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13927,32 +13038,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13960,17 +13071,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13978,32 +13085,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14011,17 +13118,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14029,32 +13132,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -14062,17 +13165,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14080,32 +13179,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14113,17 +13212,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14131,34 +13226,34 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14166,17 +13261,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14184,46 +13275,46 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14231,17 +13322,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14249,38 +13336,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14288,17 +13375,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14306,38 +13389,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14345,17 +13428,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14363,38 +13442,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14402,17 +13481,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14420,30 +13495,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14451,17 +13526,13 @@ n = 0.851, Ea = (2840, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14469,30 +13540,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14500,17 +13571,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14518,30 +13585,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14549,17 +13616,13 @@ n = 0, Ea = (1350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14567,30 +13630,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14598,17 +13661,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14616,32 +13675,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14649,17 +13708,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14667,32 +13722,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -14700,17 +13755,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14718,32 +13769,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14751,17 +13802,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14769,34 +13816,34 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14804,17 +13851,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14822,30 +13865,30 @@ reactant1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14853,17 +13896,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14871,30 +13910,30 @@ reactant1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14902,17 +13941,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14920,32 +13955,32 @@ reactant1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14953,17 +13988,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14971,28 +14002,28 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15000,17 +14031,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15018,32 +14045,32 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15051,17 +14078,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15069,30 +14092,30 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15100,17 +14123,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15118,30 +14137,30 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15149,17 +14168,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15167,34 +14182,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15202,17 +14217,13 @@ n = -0.142, Ea = (1150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15220,34 +14231,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15255,17 +14266,13 @@ n = -0.02, Ea = (1020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15273,47 +14280,48 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=2.69, Ea=(3540, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (3540, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15321,32 +14329,32 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15354,17 +14362,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15372,38 +14376,38 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15411,17 +14415,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15429,26 +14429,26 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15456,17 +14456,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15474,32 +14470,32 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15507,17 +14503,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15525,32 +14517,32 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -15558,17 +14550,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15576,28 +14564,28 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -15605,17 +14593,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15623,44 +14607,44 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15668,17 +14652,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15686,40 +14666,40 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15727,17 +14707,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15745,40 +14721,40 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15786,17 +14762,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15804,44 +14776,44 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15849,17 +14821,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15867,40 +14835,40 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15908,17 +14876,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15926,46 +14890,46 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15973,17 +14937,13 @@ n = 0, Ea = (-258, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15991,42 +14951,42 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16034,17 +14994,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16052,57 +15008,58 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16110,38 +15067,38 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16149,17 +15106,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16167,38 +15120,38 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16206,17 +15159,13 @@ n = 0, Ea = (-145, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16224,40 +15173,40 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16265,17 +15214,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16283,40 +15228,40 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16324,17 +15269,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16342,42 +15283,42 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16385,17 +15326,13 @@ n = 0, Ea = (-1391, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16403,40 +15340,40 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16444,17 +15381,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16462,44 +15395,44 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16507,17 +15440,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16525,59 +15454,60 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16585,48 +15515,48 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16634,17 +15564,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16652,57 +15578,58 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16710,50 +15637,50 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16761,17 +15688,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16779,65 +15702,66 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.6, 'cm^3/(mol*s)'), + n = 3.76, + Ea = (17200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16845,50 +15769,50 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16896,17 +15820,13 @@ n = -2.2, Ea = (14030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16914,50 +15834,50 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16965,17 +15885,13 @@ n = 0.4, Ea = (14864, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16983,58 +15899,58 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17042,17 +15958,13 @@ n = -0.27, Ea = (408, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17060,58 +15972,58 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17119,17 +16031,13 @@ n = 0, Ea = (-850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17137,45 +16045,46 @@ reactant1 = """ CH2CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(13000000000.0, 's^-1'), n=0.72, Ea=(15380, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13000000000.0, 's^-1'), + n = 0.72, + Ea = (15380, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17183,41 +16092,42 @@ reactant1 = """ CH2CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12000000.0, 's^-1'), n=1.04, Ea=(17980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12000000.0, 's^-1'), + n = 1.04, + Ea = (17980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17225,32 +16135,32 @@ reactant1 = """ CH2CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17258,17 +16168,13 @@ n = 0.52, Ea = (16150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17276,36 +16182,36 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17313,17 +16219,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17331,36 +16233,36 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17368,17 +16270,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17386,36 +16284,36 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17423,17 +16321,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17441,38 +16335,38 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17480,17 +16374,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17498,53 +16388,54 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17552,41 +16443,42 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.6e+48, 's^-1'), n=-8.868, Ea=(110591, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.6e+48, 's^-1'), + n = -8.868, + Ea = (110591, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17594,41 +16486,42 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.1e+47, 's^-1'), n=-8.701, Ea=(111046, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.1e+47, 's^-1'), + n = -8.701, + Ea = (111046, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17636,34 +16529,34 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17671,20 +16564,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -60atm, 6-900K fit -CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 -100 atm -CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17692,34 +16578,34 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17727,17 +16613,13 @@ n = 0, Ea = (-145, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17745,36 +16627,36 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17782,17 +16664,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17800,36 +16678,36 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17837,17 +16715,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17855,38 +16729,38 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17894,17 +16768,13 @@ n = 0, Ea = (-1391, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17912,36 +16782,36 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17949,17 +16819,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17967,40 +16833,40 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18008,17 +16874,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18026,55 +16888,56 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18082,44 +16945,44 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18127,17 +16990,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18145,53 +17004,54 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18199,61 +17059,62 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.6, 'cm^3/(mol*s)'), + n = 3.76, + Ea = (17200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18261,32 +17122,32 @@ reactant1 = """ OCHCHO -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,D} {6,S} -3 O 0 {1,D} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 O 0 2 {1,D} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18294,20 +17155,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -60atm, 6-900K fit -CYCOOC. = CH2O + HCO 6.1E10 0.000 914 0.0 0.0 0.0 -meohcys4e (100 atm) -CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18315,38 +17169,38 @@ reactant1 = """ OCHCHO -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,D} {6,S} -3 O 0 {1,D} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 O 0 2 {1,D} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18354,17 +17208,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18372,22 +17222,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Lindemann( @@ -18403,22 +17253,14 @@ Ea = (73479, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG from Glarborg - - -C1 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18426,22 +17268,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Lindemann( @@ -18452,18 +17294,14 @@ Ea = (65849, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18471,20 +17309,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -18504,17 +17342,13 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.0, '[O][O]': 0.78, 'O': 11.0, 'N#N': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG from Glarborg; extra collision efficiencies taken from Leeds + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18522,22 +17356,22 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -18553,23 +17387,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.5, 'O': 12.0, '[Ar]': 0.64}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -H + O2 (+AR) = HO2 (+AR) 1.5E12 0.600 0 0.0 0.0 0.0 -LOW / 9.04E19 -1.500 490 / -TROE / 0.5 1.0E-30 1.0E30 / -H + O2 (+N2) = HO2 (+N2) 1.5E12 0.600 0 0.0 0.0 0.0 -LOW / 6.37E20 -1.720 520 / -TROE / 0.8 1.0E-30 1.0E30 / """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18577,20 +17401,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -18610,18 +17434,14 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18629,24 +17449,24 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -18667,17 +17487,13 @@ T1 = (3230, 'K'), T2 = (1e+30, 'K'), efficiencies = {'CC': 4.8, 'C': 1.9}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C1 system + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18685,22 +17501,22 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -18716,17 +17532,13 @@ T1 = (1995, 'K'), T2 = (5590, 'K'), efficiencies = {'O': 6.0, 'N#N': 1.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18734,26 +17546,26 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -18768,22 +17580,14 @@ T3 = (1910, 'K'), T1 = (59.51, 'K'), T2 = (9374, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -replaced by value in CFG_propane using Klippenstein's numbers -CH3 + CH3 (+M) = C2H6 (+M) 3.6E13 0.000 0 0.0 0.0 0.0 -N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ -LOW /1.269E41 -7.0 2762/ -TROE /0.62 73 1180 1E30/ + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18791,24 +17595,24 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Troe( @@ -18828,18 +17632,14 @@ T3 = (67.6, 'K'), T1 = (1855, 'K'), T2 = (7543, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18847,26 +17647,26 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -18886,18 +17686,14 @@ T3 = (210, 'K'), T1 = (1434, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18905,24 +17701,24 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Troe( @@ -18936,18 +17732,14 @@ alpha = 0.5, T3 = (1000, 'K'), T1 = (2000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18955,26 +17747,26 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -18994,18 +17786,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19013,34 +17801,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.0, 'O': 0.0, 'N#N': 0.0}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -reduced by cfg + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19048,34 +17832,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(6.2e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19083,18 +17863,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -19105,17 +17885,13 @@ T0 = (1, 'K'), ), efficiencies = {'[O][O]': 1.5, 'O': 10.0, 'N#N': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19123,36 +17899,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.5e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.73, 'O': 12.0, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19160,16 +17932,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -19180,20 +17952,13 @@ T0 = (1, 'K'), ), efficiencies = {'[H]': 0.0, 'O': 0.0, 'N#N': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C1 -CH2 + M = CH + H + M 5.6E15 0.000 89000 0.0 0.0 0.0 -CH2 + M = C + H2 + M 5.8E12 0.500 68500 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19201,26 +17966,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -19290,7 +18055,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius(A=(0, 'cm^3/(mol*s)'), n=0, Ea=(1, 'cal/mol'), T0=(1, 'K')), ), PDepArrhenius( pressures = ([0.001, 1, 3, 10, 20, 50, 80, 100, 650, 2000], 'atm'), @@ -19306,28 +18070,15 @@ Arrhenius(A=(700000, 'cm^3/(mol*s)'), n=1.7, Ea=(298, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(0, 'cm^3/(mol*s)'), n=0, Ea=(2, 'cal/mol'), T0=(1, 'K')), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -PLOG Reactions: CO/CO2 subset * -***************************************************************************** - -(0.001-2000 bar, 300","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19335,22 +18086,22 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, degeneracy = 1, duplicate = True, @@ -19390,7 +18141,6 @@ Arrhenius(A=(3.2e+41, 'cm^3/(mol*s)'), n=-10, Ea=(6955, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(5.5e+44, 'cm^3/(mol*s)'), n=-11, Ea=(7948, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(5.5e+44, 'cm^3/(mol*s)'), n=-11, Ea=(7948, 'cal/mol'), T0=(1, 'K')), ), PDepArrhenius( pressures = ([0.001, 1, 3, 10, 20, 50, 80, 100, 650, 2000], 'atm'), @@ -19421,12 +18171,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (2.7e+67, 'cm^3/(mol*s)'), - n = -17, - Ea = (22851, 'cal/mol'), - T0 = (1, 'K'), - ), ), PDepArrhenius( pressures = ([0.001, 1, 3, 10, 20, 50, 80, 100, 650, 2000], 'atm'), @@ -19452,26 +18196,15 @@ ), Arrhenius(A=(1e+74, 'cm^3/(mol*s)'), n=-18, Ea=(37157, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(1e+74, 'cm^3/(mol*s)'), n=-18, Ea=(37157, 'cal/mol'), T0=(1, 'K')), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -(0.001-2000 bar, 300","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19479,22 +18212,22 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -19509,7 +18242,6 @@ Arrhenius(A=(1.4e+58, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.8e+58, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2.8e+58, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), ), PDepArrhenius( pressures = ([1, 10, 20, 50, 100], 'atm'), @@ -19520,26 +18252,15 @@ Arrhenius(A=(1e+71, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2e+71, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2e+71, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -(1-100 bar, 300","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19547,20 +18268,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -19597,29 +18318,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (53000000000000.0, 's^-1'), - n = -0.865, - Ea = (16755, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -PLOG Reactions: CH2O subset * -***************************************************************************** - -General pressure dependency -HCO = H + CO 9.83E11*P[bar]^0.865 -0.865 16755 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19627,26 +18332,26 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, degeneracy = 1, duplicate = True, @@ -19681,12 +18386,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.1e+19, 'cm^3/(mol*s)'), - n = -2.3, - Ea = (1800, 'cal/mol'), - T0 = (1, 'K'), - ), ), PDepArrhenius( pressures = ([1, 10, 20, 50, 100], 'atm'), @@ -19712,30 +18411,15 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (4.1e+30, 'cm^3/(mol*s)'), - n = -5.7, - Ea = (8750, 'cal/mol'), - T0 = (1, 'K'), - ), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -PLOG Reactions: CH4 subset * -***************************************************************************** - -fit to FER/TRO06 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19743,28 +18427,28 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -19775,19 +18459,13 @@ Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's high-PL rate -1000 atm rate is Glarborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19795,34 +18473,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -19847,45 +18525,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (28000000000000.0, 'cm^3/(mol*s)'), - n = -0.5, - Ea = (11455, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Since CFG converted all CH2OOH into CH2O + OH, this reaction is redundant. -1 atm -CH2OOH => CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -10 atm -CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -100 atm -CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 -However, if it did exist, it would look something like this in PLOG form: -// High-P limit rate is Garborg's 100 atm rate -CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 -PLOG / 1 2.4E12 -0.925 1567 / -PLOG / 10 2.5E13 -0.927 1579 / -PLOG / 100 7.0E14 -1.064 1744 / - -***************************************************************************** -PLOG Reactions: C2 subset * -***************************************************************************** - - -JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K -C2H4+OH=CH3+CH2O 3.3E11 0.000 9079 -High-P limit rate is Garborg's 100 atm rate """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19893,34 +18539,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -19940,25 +18586,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (6800000000.0, 'cm^3/(mol*s)'), - n = 0.81, - Ea = (13867, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K -C2H4+OH=CH3CHO+H 1.4E33 -6.114 24907 -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19966,34 +18600,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20013,25 +18647,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (85000000000.0, 'cm^3/(mol*s)'), - n = 0.75, - Ea = (11491, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K -C2H4+OH=CH2CHOH+H 1.7E13 0.000 11527 -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20039,30 +18661,30 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -20085,12 +18707,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (6e+37, 'cm^3/(mol*s)'), - n = -7.44, - Ea = (14269, 'cal/mol'), - T0 = (1, 'K'), - ), ), PDepArrhenius( pressures = ([1, 10, 100], 'atm'), @@ -20109,28 +18725,15 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (2.8e+19, 'cm^3/(mol*s)'), - n = -2.41, - Ea = (1011, 'cal/mol'), - T0 = (1, 'K'), - ), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate - -High-P limit rate is Garborg's 100 atm rate """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20138,30 +18741,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20181,18 +18784,13 @@ ), Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.77, Ea=(4697, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.77, Ea=(4697, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20200,30 +18798,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20248,23 +18846,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (7300000.0, 'cm^3/(mol*s)'), - n = 1.89, - Ea = (13603, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20272,26 +18860,26 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -20325,12 +18913,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (110000000.0, 'cm^3/(mol*s)'), - n = 1.34, - Ea = (332, 'cal/mol'), - T0 = (1, 'K'), - ), ), PDepArrhenius( pressures = ([1, 10, 100, 1000], 'atm'), @@ -20360,30 +18942,15 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (60000000.0, 'cm^3/(mol*s)'), - n = 1.62, - Ea = (240, 'cal/mol'), - T0 = (1, 'K'), - ), ), ], + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's >>100 atm rate -1000 atm rate is Glarborg's ">>100 atm" rate - -High-P limit rate is Garborg's >>100 atm rate -1000 atm rate is Glarborg's ">>100 atm" rate """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20391,30 +18958,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20434,18 +19001,13 @@ ), Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.45, Ea=(4477, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.45, Ea=(4477, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20453,26 +19015,26 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20482,18 +19044,13 @@ Arrhenius(A=(1.5e+32, 's^-1'), n=-6.168, Ea=(52239, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(5.5e+29, 's^-1'), n=-5.057, Ea=(52377, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(5.5e+29, 's^-1'), n=-5.057, Ea=(52377, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20501,26 +19058,26 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20532,23 +19089,13 @@ Arrhenius(A=(3.5e+36, 's^-1'), n=-6.92, Ea=(52979, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(1.2e+36, 's^-1'), n=-6.48, Ea=(55171, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius( - A = (1400000000000000.0, 's^-1'), - n = -0.15, - Ea = (45606, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20556,26 +19103,26 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20587,23 +19134,13 @@ Arrhenius(A=(2.2e+35, 's^-1'), n=-6.76, Ea=(49548, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.2e+33, 's^-1'), n=-5.97, Ea=(50448, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius( - A = (2900000000000.0, 's^-1'), - n = 0.29, - Ea = (40326, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20611,38 +19148,38 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20667,23 +19204,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.5e-10, 'cm^3/(mol*s)'), - n = 6.69, - Ea = (4868, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20691,26 +19218,26 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20727,23 +19254,13 @@ Arrhenius(A=(8.2e+19, 's^-1'), n=-2.55, Ea=(17263, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(1.3e+20, 's^-1'), n=-2.32, Ea=(18012, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius( - A = (1100000000000.0, 's^-1'), - n = 0.63, - Ea = (16895, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20751,34 +19268,34 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20788,19 +19305,13 @@ Arrhenius(A=(1.1e+28, 's^-1'), n=-4.15, Ea=(46190, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -High-P limit rate is Garborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20808,36 +19319,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20862,23 +19373,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (580000000000000.0, 'cm^3/(mol*s)'), - n = -1.012, - Ea = (1068, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20886,30 +19387,30 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -20919,18 +19420,12 @@ Arrhenius(A=(1.1e+28, 's^-1'), n=-4.15, Ea=(46190, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -est = CH3OOH = CH3O + OH,high P limit) -High-P limit rate is Garborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Glarborg/C3.py b/input/kinetics/libraries/Glarborg/C3.py index 27929f7c53..a3920ce4dc 100644 --- a/input/kinetics/libraries/Glarborg/C3.py +++ b/input/kinetics/libraries/Glarborg/C3.py @@ -6,31 +6,29 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38,27 +36,13 @@ n = -0.41, Ea = (16600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG - - - - - -Glarborg, -***************************************************************************** -H2/O2 subset * -***************************************************************************** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66,43 +50,44 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+17, 'cm^6/(mol^2*s)'), + n = -0.6, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -110,45 +95,46 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+19, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+19, 'cm^6/(mol^2*s)'), + n = -1, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -156,24 +142,24 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -192,17 +178,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -210,39 +192,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4300, 'cm^3/(mol*s)'), n=2.7, Ea=(-1822, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4300, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-1822, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -250,26 +233,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -277,17 +260,13 @@ n = 1.52, Ea = (3449, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -295,26 +274,26 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -322,17 +301,13 @@ n = 2.433, Ea = (53502, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -340,26 +315,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -367,17 +342,13 @@ n = 0, Ea = (400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -385,26 +356,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -412,17 +383,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -430,26 +397,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -457,17 +424,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -475,28 +438,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -504,27 +467,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -These three add up to give Glarborg's preferred rate, but the third of them -has a negative A which RMG does not like: -HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 -// DUPLICATE -HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 -// DUPLICATE -HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 -// DUPLICATE -Instead here is a rate from Baulch et al JPCRF 1994 as reported by -http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 -although the valid temperature range is not very large... + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -532,30 +481,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -574,17 +523,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -592,28 +537,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -621,17 +566,13 @@ n = 0, Ea = (3580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -639,28 +580,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -668,17 +609,13 @@ n = 0, Ea = (3760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -686,41 +623,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9600000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -728,30 +666,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -765,17 +703,13 @@ ), Arrhenius(A=(1.6e+18, 'cm^3/(mol*s)'), n=0, Ea=(29410, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -783,26 +717,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -810,19 +744,13 @@ n = 0, Ea = (60500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CO/CO2 subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -830,28 +758,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -859,17 +787,13 @@ n = 2.18, Ea = (17943, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -877,30 +801,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -914,17 +838,13 @@ ), Arrhenius(A=(9500000.0, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -932,30 +852,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -963,17 +883,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -981,30 +897,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1012,17 +928,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1030,28 +942,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1059,19 +971,13 @@ n = 1.47, Ea = (2444, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CH2O subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1079,28 +985,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1108,17 +1014,13 @@ n = 0.57, Ea = (2760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1126,43 +1028,44 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (36461, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1170,30 +1073,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1201,17 +1104,13 @@ n = 1.63, Ea = (-1055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -SCRATCH: RMG doesn't like this rate; cfg replaced it with baulch + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1219,45 +1118,46 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" -CH2O + OH = HCO + H2O 4.9E12 0.0 -79.5 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1265,47 +1165,48 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.36, Ea=(4310, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (32, 'cm^3/(mol*s)'), + n = 3.36, + Ea = (4310, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1313,26 +1214,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1340,17 +1241,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1358,26 +1255,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1385,17 +1282,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1403,26 +1296,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1430,17 +1323,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1448,28 +1337,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1477,17 +1366,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1495,28 +1380,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1524,17 +1409,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1542,34 +1423,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1577,17 +1458,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1595,30 +1472,30 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1626,17 +1503,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1644,45 +1517,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4100, 'cm^3/(mol*s)'), + n = 3.156, + Ea = (8755, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CH4 subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1690,43 +1562,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (440000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (6577, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1734,32 +1607,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1767,17 +1640,13 @@ n = 2.182, Ea = (2506, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1785,47 +1654,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1833,34 +1703,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1868,17 +1738,13 @@ n = 0, Ea = (10030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH4 + O2 = CH3 + HO2 see reverse + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1886,34 +1752,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1921,17 +1787,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1939,28 +1801,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1968,17 +1830,13 @@ n = 0, Ea = (15100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1986,28 +1844,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2015,17 +1873,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2033,28 +1887,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2062,17 +1916,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2080,32 +1930,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2113,17 +1963,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2131,43 +1977,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=3, Ea=(2780, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 3, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2175,30 +2022,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2206,17 +2053,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2224,32 +2067,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2257,17 +2100,13 @@ n = 2.228, Ea = (-3020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2275,32 +2114,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2308,21 +2147,13 @@ n = 0.2688, Ea = (-687.5, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -RMG dislikes! replaced with Jasper -CH3 + HO2 = CH4 + O2 2.5E08 1.250 -1630 0.0 0.0 0.0 -CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 -replace with Jasper """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2330,30 +2161,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -2361,17 +2192,13 @@ n = 0, Ea = (28297, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2379,30 +2206,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2410,17 +2237,13 @@ n = 0, Ea = (9842, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2428,32 +2251,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2461,17 +2284,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2479,34 +2298,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2514,17 +2333,13 @@ n = 0, Ea = (16055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2532,30 +2347,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2563,17 +2378,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + H = CH + H2 1.0E18 -1.560 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2581,26 +2392,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2608,17 +2419,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2626,28 +2433,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2655,17 +2462,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2673,28 +2476,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2702,17 +2505,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + OH = CH + H2O 1.1E07 2.000 3000 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2720,32 +2519,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2753,17 +2552,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2771,28 +2566,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -2800,17 +2595,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2818,28 +2609,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2847,17 +2638,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2865,32 +2652,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2898,17 +2685,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2916,30 +2699,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2947,17 +2730,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2965,26 +2744,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2992,17 +2771,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3010,30 +2785,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3041,17 +2816,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2(S) + H = CH + H2 3.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3059,28 +2830,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3088,17 +2859,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3106,32 +2873,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3139,17 +2906,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3157,30 +2920,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3188,17 +2951,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3206,30 +2965,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3237,17 +2996,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3255,32 +3010,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3288,25 +3043,13 @@ n = 1.24, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH + H = C + H2 1.5E14 0.000 0 0.0 0.0 0.0 -CH + O = CO + H 5.7E13 0.000 0 0.0 0.0 0.0 -CH + OH = HCO + H 3.0E13 0.000 0 0.0 0.0 0.0 -CH + OH = C + H2O 4.0E07 2.000 3000 0.0 0.0 0.0 -CH + O2 = HCO + O 3.3E13 0.000 0 0.0 0.0 0.0 -CH + H2O = CH2O + H 5.7E12 0.000 -755 0.0 0.0 0.0 -CH + CO2 = HCO + CO 8.8E06 1.750 -1040 0.0 0.0 0.0 -C + OH = CO + H 5.0E13 0.000 0 0.0 0.0 0.0 -C + O2 = CO + O 2.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3314,32 +3057,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3347,17 +3090,13 @@ n = 1.24, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3365,32 +3104,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3398,17 +3137,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3416,32 +3151,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3449,17 +3184,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3467,34 +3198,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3502,17 +3233,13 @@ n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3520,34 +3247,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3555,17 +3282,13 @@ n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3573,36 +3296,36 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3610,17 +3333,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3628,34 +3347,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3663,17 +3382,13 @@ n = 0, Ea = (46600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3681,34 +3396,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3716,17 +3431,13 @@ n = 0, Ea = (54800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3734,30 +3445,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3765,17 +3476,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3783,30 +3490,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3814,17 +3521,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3832,30 +3535,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3863,17 +3566,13 @@ n = 0, Ea = (-693, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3881,32 +3580,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3914,17 +3613,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3932,34 +3627,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3967,17 +3662,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3985,32 +3676,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -4024,17 +3715,13 @@ ), Arrhenius(A=(2.9e+16, 'cm^3/(mol*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4042,34 +3729,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4077,17 +3764,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4095,34 +3778,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4130,17 +3813,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4148,49 +3827,50 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.81, Ea=(5862, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5862, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4198,38 +3878,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4237,17 +3917,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4255,38 +3931,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4294,17 +3970,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4312,51 +3984,52 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(22, 'cm^3/(mol*s)'), n=3.1, Ea=(16227, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (22, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (16227, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4364,30 +4037,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4395,17 +4068,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4413,30 +4082,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4444,17 +4113,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4462,30 +4127,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4493,17 +4158,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4511,32 +4172,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4544,17 +4205,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4562,34 +4219,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4597,17 +4254,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4615,32 +4268,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4648,17 +4301,13 @@ n = 0, Ea = (1749, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4666,32 +4315,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4699,17 +4348,13 @@ n = -4.93, Ea = (9080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4717,36 +4362,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4754,17 +4399,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4772,38 +4413,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4811,17 +4452,13 @@ n = 0, Ea = (15073, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4829,36 +4466,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4866,17 +4503,13 @@ n = 0, Ea = (2981, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4884,38 +4517,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4923,17 +4556,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4941,38 +4570,38 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4980,17 +4609,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4998,34 +4623,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5033,17 +4658,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5051,34 +4672,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5086,17 +4707,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5104,38 +4721,38 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5143,17 +4760,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5161,34 +4774,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5196,17 +4809,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5214,36 +4823,36 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5251,17 +4860,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5269,40 +4874,40 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5310,17 +4915,13 @@ n = 0, Ea = (-258, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5328,51 +4929,52 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5380,32 +4982,32 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5413,17 +5015,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5431,32 +5029,32 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5464,17 +5062,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5482,34 +5076,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5517,17 +5111,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5535,34 +5125,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5570,17 +5160,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5588,36 +5174,36 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5625,17 +5211,13 @@ n = 0, Ea = (-1490, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5643,38 +5225,38 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5682,17 +5264,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5700,53 +5278,54 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5754,40 +5333,40 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5795,17 +5374,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5813,34 +5388,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5848,17 +5423,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5866,51 +5437,52 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5918,40 +5490,40 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5959,17 +5531,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5977,42 +5545,42 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6020,17 +5588,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6038,46 +5602,46 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -6096,17 +5660,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6114,46 +5674,46 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6161,17 +5721,13 @@ n = -0.55, Ea = (-1600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6179,44 +5735,44 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6224,17 +5780,13 @@ n = 0, Ea = (-1410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6242,59 +5794,60 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19, 'cm^3/(mol*s)'), + n = 3.64, + Ea = (17100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6302,36 +5855,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6339,19 +5892,13 @@ n = 0, Ea = (9220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -C2 subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6359,49 +5906,50 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1e-07, 'cm^3/(mol*s)'), n=6.5, Ea=(274, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1e-07, 'cm^3/(mol*s)'), + n = 6.5, + Ea = (274, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6409,51 +5957,52 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9200000.0, 'cm^3/(mol*s)'), n=2, Ea=(990, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (990, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6461,53 +6010,54 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.5, Ea=(16850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (110000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6515,51 +6065,52 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730000, 'cm^3/(mol*s)'), n=2.5, Ea=(49160, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (49160, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6567,42 +6118,42 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -6621,17 +6172,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6639,40 +6186,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6680,17 +6227,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6698,34 +6241,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6733,17 +6276,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6751,34 +6290,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6786,17 +6325,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6804,34 +6339,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6839,17 +6374,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6857,36 +6388,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6894,17 +6425,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6912,38 +6439,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6951,17 +6478,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6969,36 +6492,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7006,17 +6529,13 @@ n = 1.09, Ea = (-1975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7024,53 +6543,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7078,38 +6598,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -7117,17 +6637,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7135,40 +6651,40 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7176,17 +6692,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2H5 + HCO = C2H6 + CO 1.2E14 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7194,46 +6706,46 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7241,17 +6753,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7259,45 +6767,46 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.62, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7305,32 +6814,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7338,17 +6847,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH4 + CH = C2H4 + H 3.0E13 0.000 -400 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7356,32 +6861,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7389,17 +6894,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7407,32 +6908,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -7451,17 +6952,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7469,32 +6966,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -7513,17 +7010,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7531,34 +7024,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7566,18 +7059,13 @@ n = 1.8, Ea = (4166, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -RMG doesn't like this rate; I replaced it with NIST -C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7585,36 +7073,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7622,19 +7110,13 @@ n = 0, Ea = (17200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Alternative fit to 60 atm,600-900K with no duplicate -fit to 60 atm,600-900K -C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7642,34 +7124,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7677,17 +7159,13 @@ n = 0, Ea = (60010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7695,38 +7173,38 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7734,17 +7212,13 @@ n = 1.56, Ea = (16630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7752,30 +7226,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7783,17 +7257,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7801,30 +7271,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7832,17 +7302,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH3 + CH = C2H3 + H 3.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7850,32 +7316,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7883,17 +7349,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7901,34 +7363,34 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7936,17 +7398,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7954,45 +7412,42 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3e+36, 'cm^3/(mol*s)'), n=-8, Ea=(5680, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3e+36, 'cm^3/(mol*s)'), + n = -8, + Ea = (5680, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" -PM 60 bar -RMG dislikes; cfg replaced w mclin -C2H3 + O2 = CH2CHOO 1.1E12 0.000 -1680 0.0 0.0 0.0 -C.F.Goldsmith replaced the above rate expression from Glarborg with the following rate expression from -A. M. Mebel, E. W. G. Diau, M. C. Lin, and K. Morokuma J. Am. Chem. Soc. 1996, 118, 9759-9771 http://dx.doi.org/10.1021/ja961476e + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8000,32 +7455,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8033,17 +7488,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8051,32 +7502,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -8084,17 +7535,13 @@ n = 0, Ea = (4800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8102,32 +7549,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8135,17 +7582,13 @@ n = 0, Ea = (7930, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8153,32 +7596,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8186,17 +7629,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8204,32 +7643,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8237,17 +7676,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8255,49 +7690,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5400, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5400, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8305,34 +7741,34 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8340,17 +7776,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8358,36 +7790,36 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8395,17 +7827,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8413,38 +7841,38 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8452,17 +7880,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2H3 + CH = CH2 + C2H2 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8470,34 +7894,34 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8505,17 +7929,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8523,34 +7943,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8558,18 +7978,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH3 + C = C2H2 + H 5.0E13 0.000 0 0.0 0.0 0.0 -CH2 + CH = C2H2 + H 4.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8577,28 +7992,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8606,17 +8021,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + CH2 = C2H2 + H + H 4.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8624,41 +8035,42 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(6100000.0, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8666,28 +8078,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8695,17 +8107,13 @@ n = -0.6, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8713,32 +8121,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8746,17 +8154,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8764,32 +8168,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -8797,17 +8201,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8815,30 +8215,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8846,17 +8246,13 @@ n = 1.8, Ea = (30600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8864,32 +8260,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8897,17 +8293,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8915,31 +8307,32 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(10000000.0, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (10000000.0, 's^-1'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8947,28 +8340,28 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8976,17 +8369,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8994,30 +8383,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9025,17 +8414,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9043,30 +8428,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9074,17 +8459,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9092,39 +8473,40 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (400000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9132,28 +8514,28 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9161,18 +8543,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + C = C2H + H 5.0E13 0.000 0 0.0 0.0 0.0 -C2H + O = CH + CO 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9180,28 +8557,28 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9209,17 +8586,13 @@ n = 2, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9227,41 +8600,42 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.39, Ea=(864, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (410000, 'cm^3/(mol*s)'), + n = 2.39, + Ea = (864, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9269,32 +8643,32 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9302,17 +8676,13 @@ n = -0.16, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9320,34 +8690,34 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9355,17 +8725,13 @@ n = 0, Ea = (976, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9373,26 +8739,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9400,17 +8766,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2 + O = C + CO 1.0E14 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9418,26 +8780,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -9445,17 +8807,13 @@ n = 0, Ea = (980, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9463,38 +8821,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9502,17 +8860,13 @@ n = 1.65, Ea = (2827, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9520,38 +8874,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9559,17 +8913,13 @@ n = 1.8, Ea = (5098, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9577,38 +8927,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9616,17 +8966,13 @@ n = 1.65, Ea = (3038, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9634,38 +8980,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9673,17 +9019,13 @@ n = 1.85, Ea = (1824, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9691,38 +9033,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9730,17 +9072,13 @@ n = 1.7, Ea = (5459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9748,38 +9086,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9787,17 +9125,13 @@ n = 2, Ea = (4448, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9805,40 +9139,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9846,17 +9180,13 @@ n = 0.15, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9864,40 +9194,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9905,17 +9235,13 @@ n = 0.27, Ea = (600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9923,40 +9249,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9964,17 +9290,13 @@ n = 0.3, Ea = (1634, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9982,55 +9304,56 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10038,55 +9361,56 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12000, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10094,42 +9418,42 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10137,17 +9461,13 @@ n = 0, Ea = (24000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10155,57 +9475,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730, 'cm^3/(mol*s)'), n=2.99, Ea=(7948, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730, 'cm^3/(mol*s)'), + n = 2.99, + Ea = (7948, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10213,57 +9534,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.18, Ea=(9622, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 3.18, + Ea = (9622, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10271,57 +9593,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(150, 'cm^3/(mol*s)'), n=2.99, Ea=(7649, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (150, 'cm^3/(mol*s)'), + n = 2.99, + Ea = (7649, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10329,36 +9652,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10366,17 +9689,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10384,36 +9703,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10421,17 +9740,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10439,36 +9754,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10476,17 +9791,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10494,38 +9805,38 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10533,17 +9844,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10551,44 +9858,44 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10596,17 +9903,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10614,38 +9917,38 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -10664,17 +9967,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10682,43 +9981,44 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(220000, 's^-1'), n=2.84, Ea=(32920, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220000, 's^-1'), + n = 2.84, + Ea = (32920, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10726,39 +10026,40 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.8e-29, 's^-1'), n=11.9, Ea=(4450, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.8e-29, 's^-1'), + n = 11.9, + Ea = (4450, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10766,36 +10067,36 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10803,17 +10104,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10821,36 +10118,36 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10858,17 +10155,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10876,38 +10169,38 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10915,17 +10208,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10933,40 +10222,40 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10974,17 +10263,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10992,44 +10277,44 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -11038,17 +10323,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11056,38 +10337,38 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11095,17 +10376,13 @@ n = 1.09, Ea = (-1975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11113,43 +10390,44 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(13000000000000.0, 's^-1'), n=0, Ea=(20060, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13000000000000.0, 's^-1'), + n = 0, + Ea = (20060, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11157,36 +10435,36 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11194,17 +10472,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11212,38 +10486,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11251,17 +10525,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11269,38 +10539,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11308,17 +10578,13 @@ n = 0, Ea = (645, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11326,38 +10592,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11365,17 +10631,13 @@ n = -4.93, Ea = (9080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11383,34 +10645,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11418,17 +10680,13 @@ n = -0.35, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11436,34 +10694,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11471,17 +10729,13 @@ n = 0.4, Ea = (5359, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11489,34 +10743,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11524,17 +10778,13 @@ n = -1.9, Ea = (2975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11542,34 +10792,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11577,17 +10827,13 @@ n = -0.2, Ea = (3556, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11595,36 +10841,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11632,17 +10878,13 @@ n = 0.3, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11650,36 +10892,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11687,17 +10929,13 @@ n = -0.6, Ea = (800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11705,38 +10943,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11744,17 +10982,13 @@ n = -2.2, Ea = (14030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11762,38 +10996,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11801,17 +11035,13 @@ n = 0.4, Ea = (14864, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11819,49 +11049,50 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (120000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (37554, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11869,53 +11100,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 5.8, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11923,53 +11155,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25, 'cm^3/(mol*s)'), n=3.15, Ea=(5727, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (5727, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11977,28 +11210,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12006,17 +11239,13 @@ n = 0.2, Ea = (71780, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12024,28 +11253,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12053,17 +11282,13 @@ n = 0.4, Ea = (61880, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12071,28 +11296,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12100,17 +11325,13 @@ n = 0.25, Ea = (65310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12118,28 +11339,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12147,17 +11368,13 @@ n = -0.2, Ea = (63030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12165,24 +11382,24 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12190,17 +11407,13 @@ n = -0.75, Ea = (46424, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12208,28 +11421,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12237,17 +11450,13 @@ n = 0.06, Ea = (69530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12255,34 +11464,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12290,17 +11499,13 @@ n = 0, Ea = (8310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12308,34 +11513,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12343,17 +11548,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12361,34 +11562,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12396,17 +11597,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12414,34 +11611,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12449,17 +11646,13 @@ n = 0, Ea = (5250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12467,36 +11660,36 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12504,17 +11697,13 @@ n = 0, Ea = (3610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12522,38 +11711,38 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12561,17 +11750,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12579,36 +11764,36 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12616,17 +11801,13 @@ n = 0, Ea = (61500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12634,40 +11815,40 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12675,17 +11856,13 @@ n = 0, Ea = (11830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12693,47 +11870,48 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.63, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.63, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12741,34 +11919,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12776,17 +11954,13 @@ n = 1.7, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12794,34 +11968,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -12840,17 +12014,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12858,34 +12028,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12893,17 +12063,13 @@ n = 2, Ea = (4400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12911,49 +12077,50 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.13, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12961,36 +12128,36 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12998,17 +12165,13 @@ n = 0.3, Ea = (1600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13016,40 +12179,40 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -13058,17 +12221,13 @@ n = 1.8, Ea = (39000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13076,32 +12235,32 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13109,17 +12268,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13127,32 +12282,32 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OCHCHO -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,D} {6,S} -3 O 0 {1,D} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 O 0 2 {1,D} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13160,17 +12315,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13178,47 +12329,48 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(140, 'cm^3/(mol*s)'), n=3.4, Ea=(3700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (140, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (3700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13226,35 +12378,36 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.7e+31, 's^-1'), n=-6.9, Ea=(14994, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.7e+31, 's^-1'), + n = -6.9, + Ea = (14994, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" -#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13262,39 +12415,40 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(50000000000000.0, 's^-1'), n=0, Ea=(14863, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (50000000000000.0, 's^-1'), + n = 0, + Ea = (14863, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13302,39 +12456,40 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(7100000000000.0, 's^-1'), n=0, Ea=(14280, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7100000000000.0, 's^-1'), + n = 0, + Ea = (14280, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13342,32 +12497,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13375,17 +12530,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13393,32 +12544,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13426,17 +12577,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13444,32 +12591,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13477,17 +12624,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13495,32 +12638,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13528,17 +12671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13546,34 +12685,34 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13581,17 +12720,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13599,34 +12734,34 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13634,17 +12769,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13652,42 +12783,42 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13695,17 +12826,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13713,40 +12840,40 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13754,17 +12881,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13772,36 +12895,36 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13809,17 +12932,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13827,36 +12946,36 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13864,17 +12983,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13882,26 +12997,26 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -13909,17 +13024,13 @@ n = 1.61, Ea = (2627, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13927,32 +13038,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13960,17 +13071,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13978,32 +13085,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14011,17 +13118,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14029,32 +13132,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -14062,17 +13165,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14080,32 +13179,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14113,17 +13212,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14131,34 +13226,34 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14166,17 +13261,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14184,46 +13275,46 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14231,17 +13322,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14249,38 +13336,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14288,17 +13375,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14306,38 +13389,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14345,17 +13428,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14363,38 +13442,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14402,17 +13481,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14420,30 +13495,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14451,17 +13526,13 @@ n = 0.851, Ea = (2840, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14469,30 +13540,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14500,17 +13571,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14518,30 +13585,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14549,17 +13616,13 @@ n = 0, Ea = (1350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14567,30 +13630,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14598,17 +13661,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14616,32 +13675,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14649,17 +13708,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14667,32 +13722,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -14700,17 +13755,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14718,32 +13769,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14751,17 +13802,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14769,34 +13816,34 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14804,17 +13851,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14822,30 +13865,30 @@ reactant1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14853,17 +13896,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14871,30 +13910,30 @@ reactant1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14902,17 +13941,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14920,32 +13955,32 @@ reactant1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14953,17 +13988,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14971,28 +14002,28 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15000,17 +14031,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15018,32 +14045,32 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15051,17 +14078,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15069,30 +14092,30 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15100,17 +14123,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15118,30 +14137,30 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15149,17 +14168,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15167,34 +14182,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15202,17 +14217,13 @@ n = -0.142, Ea = (1150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15220,34 +14231,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15255,17 +14266,13 @@ n = -0.02, Ea = (1020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15273,47 +14280,48 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=2.69, Ea=(3540, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (3540, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15321,32 +14329,32 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15354,17 +14362,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15372,38 +14376,38 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15411,17 +14415,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15429,26 +14429,26 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15456,17 +14456,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15474,32 +14470,32 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15507,17 +14503,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15525,32 +14517,32 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -15558,17 +14550,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15576,28 +14564,28 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -15605,17 +14593,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15623,44 +14607,44 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15668,17 +14652,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15686,40 +14666,40 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15727,17 +14707,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15745,40 +14721,40 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15786,17 +14762,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15804,44 +14776,44 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15849,17 +14821,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15867,40 +14835,40 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15908,17 +14876,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15926,46 +14890,46 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15973,17 +14937,13 @@ n = 0, Ea = (-258, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15991,42 +14951,42 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16034,17 +14994,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16052,57 +15008,58 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16110,38 +15067,38 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16149,17 +15106,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16167,38 +15120,38 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16206,17 +15159,13 @@ n = 0, Ea = (-145, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16224,40 +15173,40 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16265,17 +15214,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16283,40 +15228,40 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16324,17 +15269,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16342,42 +15283,42 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16385,17 +15326,13 @@ n = 0, Ea = (-1391, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16403,40 +15340,40 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16444,17 +15381,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16462,44 +15395,44 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16507,17 +15440,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16525,59 +15454,60 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16585,48 +15515,48 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16634,17 +15564,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16652,57 +15578,58 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16710,50 +15637,50 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16761,17 +15688,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16779,65 +15702,66 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.6, 'cm^3/(mol*s)'), + n = 3.76, + Ea = (17200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16845,50 +15769,50 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16896,17 +15820,13 @@ n = -2.2, Ea = (14030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16914,50 +15834,50 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16965,17 +15885,13 @@ n = 0.4, Ea = (14864, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16983,58 +15899,58 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17042,17 +15958,13 @@ n = -0.27, Ea = (408, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17060,58 +15972,58 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17119,17 +16031,13 @@ n = 0, Ea = (-850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17137,45 +16045,46 @@ reactant1 = """ CH2CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(13000000000.0, 's^-1'), n=0.72, Ea=(15380, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13000000000.0, 's^-1'), + n = 0.72, + Ea = (15380, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17183,41 +16092,42 @@ reactant1 = """ CH2CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12000000.0, 's^-1'), n=1.04, Ea=(17980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12000000.0, 's^-1'), + n = 1.04, + Ea = (17980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17225,32 +16135,32 @@ reactant1 = """ CH2CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17258,17 +16168,13 @@ n = 0.52, Ea = (16150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17276,36 +16182,36 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17313,17 +16219,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17331,36 +16233,36 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17368,17 +16270,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17386,36 +16284,36 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17423,17 +16321,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17441,38 +16335,38 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17480,17 +16374,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17498,53 +16388,54 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17552,41 +16443,42 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.6e+48, 's^-1'), n=-8.868, Ea=(110591, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.6e+48, 's^-1'), + n = -8.868, + Ea = (110591, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17594,41 +16486,42 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.1e+47, 's^-1'), n=-8.701, Ea=(111046, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.1e+47, 's^-1'), + n = -8.701, + Ea = (111046, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17636,34 +16529,34 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17671,20 +16564,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -60atm, 6-900K fit -CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 -100 atm -CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17692,34 +16578,34 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17727,17 +16613,13 @@ n = 0, Ea = (-145, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17745,36 +16627,36 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17782,17 +16664,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17800,36 +16678,36 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17837,17 +16715,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17855,38 +16729,38 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17894,17 +16768,13 @@ n = 0, Ea = (-1391, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17912,36 +16782,36 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17949,17 +16819,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17967,40 +16833,40 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18008,17 +16874,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18026,55 +16888,56 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18082,44 +16945,44 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18127,17 +16990,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18145,53 +17004,54 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18199,61 +17059,62 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.6, 'cm^3/(mol*s)'), + n = 3.76, + Ea = (17200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18261,32 +17122,32 @@ reactant1 = """ OCHCHO -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,D} {6,S} -3 O 0 {1,D} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 O 0 2 {1,D} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18294,20 +17155,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -60atm, 6-900K fit -CYCOOC. = CH2O + HCO 6.1E10 0.000 914 0.0 0.0 0.0 -meohcys4e (100 atm) -CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18315,38 +17169,38 @@ reactant1 = """ OCHCHO -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,D} {6,S} -3 O 0 {1,D} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 O 0 2 {1,D} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18354,17 +17208,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18372,34 +17222,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18407,32 +17257,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HOCH2CH2OO = CH2O + CH2O + OH 9.4E08 0.994 22250 0.0 0.0 0.0 -HOCH2CH2OO + HO2 = HOCH2CH2OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -HOCH2CH2OO + HO2 => HOCH2CH2O + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -HOCH2CH2OO + HO2 => CH2O + CH2OH + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -HOCH2CH2OO + HO2 => CH2O + OH + CH2OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -HOCH2CH2OO + CH2O => HOCH2CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -HOCH2CH2OO + CH2O => CH2O + CH2OH + OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -HOCH2CH2OO + CH2O => CH2O + OH + CH2OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -HOCH2CH2OO + C2H4 => HOCH2CH2O + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 -HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 - - -***************************************************************************** -C3 subset * -***************************************************************************** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18440,32 +17271,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -18473,17 +17304,13 @@ n = 0, Ea = (4800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18491,34 +17318,34 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18526,17 +17353,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18544,40 +17367,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18585,17 +17408,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18603,40 +17422,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18644,17 +17463,13 @@ n = 0, Ea = (1730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18662,42 +17477,42 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18705,17 +17520,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18723,45 +17534,46 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3500000000000.0, 's^-1'), n=0, Ea=(70000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3500000000000.0, 's^-1'), + n = 0, + Ea = (70000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18769,45 +17581,46 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40000000000000.0, 's^-1'), n=0, Ea=(80000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40000000000000.0, 's^-1'), + n = 0, + Ea = (80000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18815,38 +17628,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18854,17 +17667,13 @@ n = 0, Ea = (1302, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18872,51 +17681,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2492, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18924,51 +17734,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.5, Ea=(9794, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (410000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (9794, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18976,51 +17787,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(800000, 'cm^3/(mol*s)'), n=2.5, Ea=(12284, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (800000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12284, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19028,38 +17840,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19067,17 +17879,13 @@ n = 1.76, Ea = (-1220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19085,38 +17893,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19124,17 +17932,13 @@ n = 0.7, Ea = (5884, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19142,38 +17946,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19181,17 +17985,13 @@ n = 0.7, Ea = (8959, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19199,38 +17999,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19238,17 +18038,13 @@ n = 0.7, Ea = (7632, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19256,42 +18052,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -19299,17 +18095,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19317,53 +18109,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3100000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19371,53 +18164,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1100000.0, 'cm^3/(mol*s)'), n=2, Ea=(1451, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1451, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19425,53 +18219,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2100000.0, 'cm^3/(mol*s)'), n=2, Ea=(2778, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2778, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19479,55 +18274,56 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9600, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9600, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19535,42 +18331,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19578,17 +18374,13 @@ n = 1.9, Ea = (17010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19596,57 +18388,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.2, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.2, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19654,57 +18447,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.84, 'cm^3/(mol*s)'), n=3.5, Ea=(11656, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.84, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (11656, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19712,57 +18506,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.4, 'cm^3/(mol*s)'), n=3.5, Ea=(12848, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.4, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (12848, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19770,32 +18565,32 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19803,17 +18598,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19821,32 +18612,32 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19854,17 +18645,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19872,40 +18659,40 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19913,17 +18700,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19931,40 +18714,40 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19972,17 +18755,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19990,40 +18769,40 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20031,17 +18810,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20049,50 +18824,50 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20100,17 +18875,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20118,30 +18889,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20149,17 +18920,13 @@ n = -7.76, Ea = (13300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20167,36 +18934,36 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -20204,17 +18971,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20222,36 +18985,36 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20259,17 +19022,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20277,36 +19036,36 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -20314,17 +19073,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20332,38 +19087,38 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20371,17 +19126,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20389,38 +19140,38 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20428,17 +19179,13 @@ n = -3.29, Ea = (3892, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20446,42 +19193,42 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -20489,17 +19236,13 @@ n = -0.78, Ea = (3135, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20507,30 +19250,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20538,17 +19281,13 @@ n = -4.39, Ea = (18850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20556,36 +19295,36 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -20593,17 +19332,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20611,36 +19346,36 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20648,17 +19383,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20666,36 +19397,36 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20703,17 +19434,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20721,38 +19448,38 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20760,17 +19487,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20778,38 +19501,38 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20817,17 +19540,13 @@ n = -3.29, Ea = (3892, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20835,42 +19554,42 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20878,17 +19597,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20896,36 +19611,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -20933,17 +19648,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20951,49 +19662,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(470, 'cm^3/(mol*s)'), n=3.7, Ea=(5677, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (470, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (5677, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21001,30 +19713,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21032,17 +19744,13 @@ n = -12.82, Ea = (35730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21050,36 +19758,36 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21087,17 +19795,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21105,36 +19809,36 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHCHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21142,17 +19846,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21160,38 +19860,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21199,17 +19899,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21217,44 +19913,44 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHCHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21262,17 +19958,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21280,38 +19972,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21319,17 +20011,13 @@ n = -1.4, Ea = (22428, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21337,38 +20025,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21376,17 +20064,13 @@ n = 0.34, Ea = (12840, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21394,42 +20078,42 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21437,17 +20121,13 @@ n = -4.8, Ea = (15468, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21455,38 +20135,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHCHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21494,17 +20174,13 @@ n = -0.41, Ea = (22860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21512,42 +20188,42 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21555,17 +20231,13 @@ n = -0.3, Ea = (-131, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21573,34 +20245,34 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21608,17 +20280,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21626,34 +20294,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21661,17 +20329,13 @@ n = 0.86, Ea = (22153, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21679,24 +20343,24 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21704,17 +20368,13 @@ n = 0, Ea = (68100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21722,34 +20382,34 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21757,17 +20417,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21775,34 +20431,34 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21810,17 +20466,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21828,34 +20480,34 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -21863,23 +20515,13 @@ n = 1.8, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -The rates for aC3H4 + H -> products are from doi:10.1021/jp982762a -and are for 0.1 bar; that reference also has data at higher pressures -These reactions also have Troe expressions in the other file, whose low-P -limit values are similar to these; therefore we will keep those and omit these -H2CCCH2 + H = CH3CHCH 1.1E30 -6.52 15200 0.0 0.0 0.0 -H2CCCH2 + H = CH3CCH2 9.2E38 -8.65 7000 0.0 0.0 0.0 -H2CCCH2 + H = CH2CHCH2 9.6E61 -14.67 26000 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21887,36 +20529,36 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21924,17 +20566,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21942,40 +20580,40 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21983,17 +20621,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22001,38 +20635,38 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22040,17 +20674,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22058,34 +20688,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22093,17 +20723,13 @@ n = 1.1, Ea = (13644, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22111,34 +20737,34 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22146,17 +20772,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22164,34 +20786,34 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22199,17 +20821,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22217,34 +20835,34 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -22252,17 +20870,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22270,36 +20884,36 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22307,17 +20921,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22325,40 +20935,40 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -22367,17 +20977,13 @@ n = 0, Ea = (41900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22385,40 +20991,40 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22426,17 +21032,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22444,38 +21046,38 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22483,17 +21085,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22501,32 +21099,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22534,18 +21132,13 @@ n = 0, Ea = (6621, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -cC3H4 = H2CCCH2 1.5E14 0.000 50450 0.0 0.0 0.0 -cC3H4 = H3CCCH 1.2E15 0.000 43730 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22553,32 +21146,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22586,17 +21179,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22604,34 +21193,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -22639,17 +21228,13 @@ n = 0, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22657,38 +21242,38 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22696,17 +21281,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22714,39 +21295,40 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5200000000000.0, 's^-1'), n=0, Ea=(78447, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5200000000000.0, 's^-1'), + n = 0, + Ea = (78447, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22754,32 +21336,32 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22787,17 +21369,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22805,32 +21383,32 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22838,17 +21416,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22856,34 +21430,34 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22891,17 +21465,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22909,34 +21479,34 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22944,17 +21514,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22962,34 +21528,34 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22997,17 +21563,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23015,36 +21577,36 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23052,17 +21614,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23070,36 +21628,36 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23107,17 +21665,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23125,47 +21679,48 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=1.7, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 1.7, + Ea = (1500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23173,36 +21728,36 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -23210,17 +21765,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23228,36 +21779,36 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -23265,17 +21816,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23283,30 +21830,30 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -23314,18 +21861,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C3H2 + H = C3H + H2 1.0E13 0.000 0 0.0 0.0 0.0 -C2H2 + CH = C3H2 + H 2.1E14 0.000 -121 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23333,32 +21875,32 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23366,17 +21908,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23384,36 +21922,36 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -23421,17 +21959,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23439,22 +21973,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Lindemann( @@ -23470,22 +22004,14 @@ Ea = (73479, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG from Glarborg - - -C1 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23493,22 +22019,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Lindemann( @@ -23519,18 +22045,14 @@ Ea = (65849, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23538,20 +22060,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -23571,17 +22093,13 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.0, '[O][O]': 0.78, 'O': 11.0, 'N#N': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG from Glarborg; extra collision efficiencies taken from Leeds + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23589,22 +22107,22 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -23620,23 +22138,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.5, 'O': 12.0, '[Ar]': 0.64}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -H + O2 (+AR) = HO2 (+AR) 1.5E12 0.600 0 0.0 0.0 0.0 -LOW / 9.04E19 -1.500 490 / -TROE / 0.5 1.0E-30 1.0E30 / -H + O2 (+N2) = HO2 (+N2) 1.5E12 0.600 0 0.0 0.0 0.0 -LOW / 6.37E20 -1.720 520 / -TROE / 0.8 1.0E-30 1.0E30 / """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23644,20 +22152,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -23677,18 +22185,14 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23696,24 +22200,24 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -23734,17 +22238,13 @@ T1 = (3230, 'K'), T2 = (1e+30, 'K'), efficiencies = {'CC': 4.8, 'C': 1.9}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C1 system + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23752,22 +22252,22 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -23783,17 +22283,13 @@ T1 = (1995, 'K'), T2 = (5590, 'K'), efficiencies = {'O': 6.0, 'N#N': 1.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23801,30 +22297,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -23844,18 +22340,14 @@ T3 = (73, 'K'), T1 = (1180, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23863,26 +22355,26 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -23897,18 +22389,14 @@ T3 = (1910, 'K'), T1 = (59.51, 'K'), T2 = (9374, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23916,24 +22404,24 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Troe( @@ -23953,18 +22441,14 @@ T3 = (67.6, 'K'), T1 = (1855, 'K'), T2 = (7543, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23972,26 +22456,26 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -24011,18 +22495,14 @@ T3 = (210, 'K'), T1 = (1434, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24030,24 +22510,24 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Troe( @@ -24061,18 +22541,14 @@ alpha = 0.5, T3 = (1000, 'K'), T1 = (2000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24080,26 +22556,26 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -24119,18 +22595,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24138,32 +22610,32 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -24183,18 +22655,14 @@ T3 = (1097, 'K'), T1 = (1097, 'K'), T2 = (6860, 'K'), - efficiencies = {'C': 2.0, '[C]=O': 1.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24202,32 +22670,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -24247,18 +22715,14 @@ T3 = (1341, 'K'), T1 = (60000, 'K'), T2 = (10140, 'K'), - efficiencies = {'C': 2.0, '[C]=O': 1.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24266,30 +22730,30 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -24309,18 +22773,14 @@ T3 = (134, 'K'), T1 = (1784, 'K'), T2 = (5740, 'K'), - efficiencies = {'C': 2.0, '[C]=O': 1.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24328,30 +22788,30 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -24371,18 +22831,14 @@ T3 = (134, 'K'), T1 = (1784, 'K'), T2 = (5740, 'K'), - efficiencies = {'C': 2.0, '[C]=O': 1.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24390,30 +22846,30 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -24433,18 +22889,14 @@ T3 = (134, 'K'), T1 = (1784, 'K'), T2 = (5740, 'K'), - efficiencies = {'C': 2.0, '[C]=O': 1.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24452,28 +22904,28 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -24488,18 +22940,14 @@ T3 = (134, 'K'), T1 = (1784, 'K'), T2 = (5740, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 8.6}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 8.6}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24507,28 +22955,28 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -24543,18 +22991,14 @@ T3 = (134, 'K'), T1 = (1784, 'K'), T2 = (5740, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 8.6}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 8.6}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24562,34 +23006,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.0, 'O': 0.0, 'N#N': 0.0}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -reduced by cfg + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24597,34 +23037,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(6.2e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24632,18 +23068,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -24654,17 +23090,13 @@ T0 = (1, 'K'), ), efficiencies = {'[O][O]': 1.5, 'O': 10.0, 'N#N': 1.5}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24672,36 +23104,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.5e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.73, 'O': 12.0, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24709,16 +23137,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -24729,20 +23157,13 @@ T0 = (1, 'K'), ), efficiencies = {'[H]': 0.0, 'O': 0.0, 'N#N': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C1 -CH2 + M = CH + H + M 5.6E15 0.000 89000 0.0 0.0 0.0 -CH2 + M = C + H2 + M 5.8E12 0.500 68500 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24750,26 +23171,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -24839,7 +23260,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius(A=(0, 'cm^3/(mol*s)'), n=0, Ea=(1, 'cal/mol'), T0=(1, 'K')), ), PDepArrhenius( pressures = ([0.001, 1, 3, 10, 20, 50, 80, 100, 650, 2000], 'atm'), @@ -24855,28 +23275,15 @@ Arrhenius(A=(700000, 'cm^3/(mol*s)'), n=1.7, Ea=(298, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(0, 'cm^3/(mol*s)'), n=0, Ea=(2, 'cal/mol'), T0=(1, 'K')), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -PLOG Reactions: CO/CO2 subset * -***************************************************************************** - -(0.001-2000 bar, 300","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24884,22 +23291,22 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, degeneracy = 1, duplicate = True, @@ -24939,7 +23346,6 @@ Arrhenius(A=(3.2e+41, 'cm^3/(mol*s)'), n=-10, Ea=(6955, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(5.5e+44, 'cm^3/(mol*s)'), n=-11, Ea=(7948, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(5.5e+44, 'cm^3/(mol*s)'), n=-11, Ea=(7948, 'cal/mol'), T0=(1, 'K')), ), PDepArrhenius( pressures = ([0.001, 1, 3, 10, 20, 50, 80, 100, 650, 2000], 'atm'), @@ -24970,12 +23376,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (2.7e+67, 'cm^3/(mol*s)'), - n = -17, - Ea = (22851, 'cal/mol'), - T0 = (1, 'K'), - ), ), PDepArrhenius( pressures = ([0.001, 1, 3, 10, 20, 50, 80, 100, 650, 2000], 'atm'), @@ -25001,26 +23401,15 @@ ), Arrhenius(A=(1e+74, 'cm^3/(mol*s)'), n=-18, Ea=(37157, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(1e+74, 'cm^3/(mol*s)'), n=-18, Ea=(37157, 'cal/mol'), T0=(1, 'K')), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -(0.001-2000 bar, 300","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25028,22 +23417,22 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -25058,7 +23447,6 @@ Arrhenius(A=(1.4e+58, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.8e+58, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2.8e+58, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), ), PDepArrhenius( pressures = ([1, 10, 20, 50, 100], 'atm'), @@ -25069,26 +23457,15 @@ Arrhenius(A=(1e+71, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2e+71, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2e+71, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -(1-100 bar, 300","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25096,20 +23473,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -25146,29 +23523,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (53000000000000.0, 's^-1'), - n = -0.865, - Ea = (16755, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -PLOG Reactions: CH2O subset * -***************************************************************************** - -General pressure dependency -HCO = H + CO 9.83E11*P[bar]^0.865 -0.865 16755 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25176,26 +23537,26 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, degeneracy = 1, duplicate = True, @@ -25230,12 +23591,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.1e+19, 'cm^3/(mol*s)'), - n = -2.3, - Ea = (1800, 'cal/mol'), - T0 = (1, 'K'), - ), ), PDepArrhenius( pressures = ([1, 10, 20, 50, 100], 'atm'), @@ -25261,30 +23616,15 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (4.1e+30, 'cm^3/(mol*s)'), - n = -5.7, - Ea = (8750, 'cal/mol'), - T0 = (1, 'K'), - ), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -PLOG Reactions: CH4 subset * -***************************************************************************** - -fit to FER/TRO06 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25292,28 +23632,28 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -25324,19 +23664,13 @@ Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's high-PL rate -1000 atm rate is Glarborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25344,34 +23678,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -25396,45 +23730,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (28000000000000.0, 'cm^3/(mol*s)'), - n = -0.5, - Ea = (11455, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Since CFG converted all CH2OOH into CH2O + OH, this reaction is redundant. -1 atm -CH2OOH => CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -10 atm -CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -100 atm -CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 -However, if it did exist, it would look something like this in PLOG form: -// High-P limit rate is Garborg's 100 atm rate -CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 -PLOG / 1 2.4E12 -0.925 1567 / -PLOG / 10 2.5E13 -0.927 1579 / -PLOG / 100 7.0E14 -1.064 1744 / - -***************************************************************************** -PLOG Reactions: C2 subset * -***************************************************************************** - - -JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K -C2H4+OH=CH3+CH2O 3.3E11 0.000 9079 -High-P limit rate is Garborg's 100 atm rate """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25442,34 +23744,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -25489,25 +23791,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (6800000000.0, 'cm^3/(mol*s)'), - n = 0.81, - Ea = (13867, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K -C2H4+OH=CH3CHO+H 1.4E33 -6.114 24907 -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25515,34 +23805,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -25562,25 +23852,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (85000000000.0, 'cm^3/(mol*s)'), - n = 0.75, - Ea = (11491, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K -C2H4+OH=CH2CHOH+H 1.7E13 0.000 11527 -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25588,30 +23866,30 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -25634,12 +23912,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (6e+37, 'cm^3/(mol*s)'), - n = -7.44, - Ea = (14269, 'cal/mol'), - T0 = (1, 'K'), - ), ), PDepArrhenius( pressures = ([1, 10, 100], 'atm'), @@ -25658,28 +23930,15 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (2.8e+19, 'cm^3/(mol*s)'), - n = -2.41, - Ea = (1011, 'cal/mol'), - T0 = (1, 'K'), - ), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate - -High-P limit rate is Garborg's 100 atm rate """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25687,30 +23946,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -25730,18 +23989,13 @@ ), Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.77, Ea=(4697, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.77, Ea=(4697, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25749,30 +24003,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -25797,23 +24051,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (7300000.0, 'cm^3/(mol*s)'), - n = 1.89, - Ea = (13603, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25821,26 +24065,26 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -25874,12 +24118,6 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (110000000.0, 'cm^3/(mol*s)'), - n = 1.34, - Ea = (332, 'cal/mol'), - T0 = (1, 'K'), - ), ), PDepArrhenius( pressures = ([1, 10, 100, 1000], 'atm'), @@ -25909,30 +24147,15 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (60000000.0, 'cm^3/(mol*s)'), - n = 1.62, - Ea = (240, 'cal/mol'), - T0 = (1, 'K'), - ), ), ], + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's >>100 atm rate -1000 atm rate is Glarborg's ">>100 atm" rate - -High-P limit rate is Garborg's >>100 atm rate -1000 atm rate is Glarborg's ">>100 atm" rate """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -25940,30 +24163,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -25983,18 +24206,13 @@ ), Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.45, Ea=(4477, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.45, Ea=(4477, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26002,26 +24220,26 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -26031,18 +24249,13 @@ Arrhenius(A=(1.5e+32, 's^-1'), n=-6.168, Ea=(52239, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(5.5e+29, 's^-1'), n=-5.057, Ea=(52377, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(5.5e+29, 's^-1'), n=-5.057, Ea=(52377, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26050,26 +24263,26 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = PDepArrhenius( @@ -26081,23 +24294,13 @@ Arrhenius(A=(3.5e+36, 's^-1'), n=-6.92, Ea=(52979, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(1.2e+36, 's^-1'), n=-6.48, Ea=(55171, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius( - A = (1400000000000000.0, 's^-1'), - n = -0.15, - Ea = (45606, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26105,26 +24308,26 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -26136,23 +24339,13 @@ Arrhenius(A=(2.2e+35, 's^-1'), n=-6.76, Ea=(49548, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.2e+33, 's^-1'), n=-5.97, Ea=(50448, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius( - A = (2900000000000.0, 's^-1'), - n = 0.29, - Ea = (40326, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26160,38 +24353,38 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -26216,23 +24409,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (1.5e-10, 'cm^3/(mol*s)'), - n = 6.69, - Ea = (4868, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26240,26 +24423,26 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -26276,23 +24459,13 @@ Arrhenius(A=(8.2e+19, 's^-1'), n=-2.55, Ea=(17263, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(1.3e+20, 's^-1'), n=-2.32, Ea=(18012, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius( - A = (1100000000000.0, 's^-1'), - n = 0.63, - Ea = (16895, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26300,34 +24473,34 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -26337,19 +24510,13 @@ Arrhenius(A=(1.1e+28, 's^-1'), n=-4.15, Ea=(46190, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -High-P limit rate is Garborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26357,36 +24524,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -26411,23 +24578,13 @@ T0 = (1, 'K'), ), ], - highPlimit = Arrhenius( - A = (580000000000000.0, 'cm^3/(mol*s)'), - n = -1.012, - Ea = (1068, 'cal/mol'), - T0 = (1, 'K'), - ), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -High-P limit rate is Garborg's 100 atm rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -26435,30 +24592,30 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = PDepArrhenius( @@ -26468,18 +24625,12 @@ Arrhenius(A=(1.1e+28, 's^-1'), n=-4.15, Ea=(46190, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), ], - highPlimit = Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), + comment = 'Reaction and kinetics from Glarborg\\C3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -est = CH3OOH = CH3O + OH,high P limit) -High-P limit rate is Garborg's high-PL rate + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Glarborg/highP.py b/input/kinetics/libraries/Glarborg/highP.py index a01035d88d..705a8e16c6 100644 --- a/input/kinetics/libraries/Glarborg/highP.py +++ b/input/kinetics/libraries/Glarborg/highP.py @@ -6,31 +6,29 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38,27 +36,13 @@ n = -0.41, Ea = (16600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CFG - - - - - -Glarborg, -***************************************************************************** -H2/O2 subset * -***************************************************************************** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -66,43 +50,44 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+17, 'cm^6/(mol^2*s)'), + n = -0.6, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -110,45 +95,46 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+19, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+19, 'cm^6/(mol^2*s)'), + n = -1, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -156,24 +142,24 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -192,17 +178,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -210,39 +192,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4300, 'cm^3/(mol*s)'), n=2.7, Ea=(-1822, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4300, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-1822, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -250,26 +233,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -277,17 +260,13 @@ n = 1.52, Ea = (3449, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -295,26 +274,26 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -322,17 +301,13 @@ n = 2.433, Ea = (53502, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -340,26 +315,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -367,17 +342,13 @@ n = 0, Ea = (400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -385,26 +356,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -412,17 +383,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -430,26 +397,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -457,17 +424,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -475,28 +438,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -504,27 +467,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -These three add up to give Glarborg's preferred rate, but the third of them -has a negative A which RMG does not like: -HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 -// DUPLICATE -HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 -// DUPLICATE -HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 -// DUPLICATE -Instead here is a rate from Baulch et al JPCRF 1994 as reported by -http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 -although the valid temperature range is not very large... + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -532,30 +481,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -574,17 +523,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -592,28 +537,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -621,17 +566,13 @@ n = 0, Ea = (3580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -639,28 +580,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -668,17 +609,13 @@ n = 0, Ea = (3760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -686,41 +623,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9600000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -728,30 +666,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -765,17 +703,13 @@ ), Arrhenius(A=(1.6e+18, 'cm^3/(mol*s)'), n=0, Ea=(29410, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -783,26 +717,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -810,19 +744,13 @@ n = 0, Ea = (60500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CO/CO2 subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -830,28 +758,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -859,17 +787,13 @@ n = 2.18, Ea = (17943, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -877,22 +801,22 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, degeneracy = 1, duplicate = True, @@ -907,19 +831,13 @@ ), Arrhenius(A=(1e+74, 'cm^3/(mol*s)'), n=-18, Ea=(37157, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CO + OH = CO2 + H well-skipping reaction - does not occur in high pressure limit -Glarborg's 2000 bar rate: """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -927,22 +845,22 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -951,17 +869,13 @@ Arrhenius(A=(2.8e+58, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2e+71, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Glarborg's 100 bar rate: + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -969,30 +883,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -1006,17 +920,13 @@ ), Arrhenius(A=(9500000.0, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1024,30 +934,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1055,17 +965,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1073,30 +979,30 @@ reactant1 = """ HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1104,17 +1010,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1122,28 +1024,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1151,19 +1053,13 @@ n = 1.47, Ea = (2444, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CH2O subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1171,28 +1067,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1200,17 +1096,13 @@ n = 0.57, Ea = (2760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1218,43 +1110,44 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (36461, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1262,30 +1155,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1293,17 +1186,13 @@ n = 1.63, Ea = (-1055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -SCRATCH: RMG doesn't like this rate; cfg replaced it with baulch + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1311,45 +1200,46 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -CH2O + OH = HCO + H2O 4.9E12 0.0 -79.5 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1357,47 +1247,48 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.36, Ea=(4310, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (32, 'cm^3/(mol*s)'), + n = 3.36, + Ea = (4310, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1405,20 +1296,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1426,17 +1317,13 @@ n = -0.865, Ea = (16755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -100 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1444,26 +1331,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1471,17 +1358,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1489,26 +1372,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1516,17 +1399,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1534,26 +1413,26 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1561,17 +1440,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1579,28 +1454,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1608,17 +1483,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1626,28 +1497,28 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1655,17 +1526,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1673,34 +1540,34 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1708,17 +1575,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1726,30 +1589,30 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1757,17 +1620,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1775,45 +1634,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4100, 'cm^3/(mol*s)'), + n = 3.156, + Ea = (8755, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -***************************************************************************** -CH4 subset * -***************************************************************************** + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1821,43 +1679,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (440000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (6577, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1865,32 +1724,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1898,17 +1757,13 @@ n = 2.182, Ea = (2506, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1916,47 +1771,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1964,34 +1820,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1999,17 +1855,13 @@ n = 0, Ea = (10030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH4 + O2 = CH3 + HO2 see reverse + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2017,34 +1869,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2052,17 +1904,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2070,28 +1918,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2099,17 +1947,13 @@ n = 0, Ea = (15100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2117,28 +1961,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2146,17 +1990,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2164,28 +2004,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2193,17 +2033,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2211,32 +2047,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2244,17 +2080,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2262,43 +2094,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=3, Ea=(2780, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 3, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2306,30 +2139,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2337,17 +2170,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2355,32 +2184,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2388,17 +2217,13 @@ n = 2.228, Ea = (-3020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2406,32 +2231,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2439,21 +2264,13 @@ n = 0.2688, Ea = (-687.5, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -RMG dislikes! replaced with Jasper -CH3 + HO2 = CH4 + O2 2.5E08 1.250 -1630 0.0 0.0 0.0 -CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 -replace with Jasper """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2461,30 +2278,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -2492,17 +2309,13 @@ n = 0, Ea = (28297, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2510,30 +2323,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2541,17 +2354,13 @@ n = 0, Ea = (9842, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2559,26 +2368,26 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, degeneracy = 1, duplicate = True, @@ -2597,17 +2406,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -fit to FER/TRO06 (100bar) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2615,32 +2420,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2648,17 +2453,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2666,34 +2467,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2701,17 +2502,13 @@ n = 0, Ea = (16055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2719,30 +2516,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2750,17 +2547,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + H = CH + H2 1.0E18 -1.560 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2768,26 +2561,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2795,17 +2588,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2813,28 +2602,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2842,17 +2631,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2860,28 +2645,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2889,17 +2674,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + OH = CH + H2O 1.1E07 2.000 3000 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2907,32 +2688,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2940,17 +2721,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2958,28 +2735,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -2987,17 +2764,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3005,28 +2778,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3034,17 +2807,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3052,32 +2821,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3085,17 +2854,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3103,30 +2868,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3134,17 +2899,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3152,26 +2913,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3179,17 +2940,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3197,30 +2954,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3228,17 +2985,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2(S) + H = CH + H2 3.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3246,28 +2999,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3275,17 +3028,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3293,32 +3042,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3326,17 +3075,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3344,30 +3089,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3375,17 +3120,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3393,30 +3134,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3424,17 +3165,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3442,32 +3179,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3475,25 +3212,13 @@ n = 1.24, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH + H = C + H2 1.5E14 0.000 0 0.0 0.0 0.0 -CH + O = CO + H 5.7E13 0.000 0 0.0 0.0 0.0 -CH + OH = HCO + H 3.0E13 0.000 0 0.0 0.0 0.0 -CH + OH = C + H2O 4.0E07 2.000 3000 0.0 0.0 0.0 -CH + O2 = HCO + O 3.3E13 0.000 0 0.0 0.0 0.0 -CH + H2O = CH2O + H 5.7E12 0.000 -755 0.0 0.0 0.0 -CH + CO2 = HCO + CO 8.8E06 1.750 -1040 0.0 0.0 0.0 -C + OH = CO + H 5.0E13 0.000 0 0.0 0.0 0.0 -C + O2 = CO + O 2.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3501,32 +3226,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3534,17 +3259,13 @@ n = 1.24, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3552,32 +3273,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3585,17 +3306,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3603,32 +3320,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3636,17 +3353,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3654,34 +3367,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3689,17 +3402,13 @@ n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3707,34 +3416,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3742,17 +3451,13 @@ n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3760,36 +3465,36 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3797,17 +3502,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3815,34 +3516,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3850,17 +3551,13 @@ n = 0, Ea = (46600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3868,34 +3565,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3903,17 +3600,13 @@ n = 0, Ea = (54800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3921,30 +3614,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3952,17 +3645,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3970,30 +3659,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4001,17 +3690,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4019,30 +3704,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4050,17 +3735,13 @@ n = 0, Ea = (-693, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4068,32 +3749,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4101,17 +3782,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4119,34 +3796,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4154,17 +3831,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4172,32 +3845,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -4211,17 +3884,13 @@ ), Arrhenius(A=(2.9e+16, 'cm^3/(mol*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4229,34 +3898,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4264,17 +3933,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4282,34 +3947,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4317,17 +3982,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4335,49 +3996,50 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.81, Ea=(5862, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5862, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4385,38 +4047,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4424,17 +4086,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4442,38 +4100,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4481,17 +4139,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4499,51 +4153,52 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(22, 'cm^3/(mol*s)'), n=3.1, Ea=(16227, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (22, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (16227, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4551,30 +4206,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4582,17 +4237,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4600,30 +4251,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4631,17 +4282,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4649,30 +4296,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4680,17 +4327,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4698,32 +4341,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4731,17 +4374,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4749,34 +4388,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4784,17 +4423,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4802,32 +4437,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4835,17 +4470,13 @@ n = 0, Ea = (1749, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4853,32 +4484,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4886,17 +4517,13 @@ n = -4.93, Ea = (9080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4904,36 +4531,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4941,17 +4568,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4959,38 +4582,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4998,17 +4621,13 @@ n = 0, Ea = (15073, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5016,36 +4635,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5053,17 +4672,13 @@ n = 0, Ea = (2981, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5071,38 +4686,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5110,17 +4725,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5128,41 +4739,42 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.2e+17, 's^-1'), + n = -0.42, + Ea = (44622, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -(high P limit) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5170,38 +4782,38 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5209,17 +4821,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5227,34 +4835,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5262,17 +4870,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5280,34 +4884,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5315,17 +4919,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5333,38 +4933,38 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5372,17 +4972,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5390,34 +4986,34 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5425,17 +5021,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5443,36 +5035,36 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5480,17 +5072,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5498,40 +5086,40 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5539,17 +5127,13 @@ n = 0, Ea = (-258, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5557,51 +5141,52 @@ reactant1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5609,32 +5194,32 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5642,17 +5227,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5660,32 +5241,32 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5693,17 +5274,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5711,34 +5288,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5746,17 +5323,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5764,34 +5337,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5799,17 +5372,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5817,36 +5386,36 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5854,17 +5423,13 @@ n = 0, Ea = (-1490, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5872,38 +5437,38 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5911,17 +5476,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5929,53 +5490,54 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5983,40 +5545,40 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -6024,17 +5586,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6042,34 +5600,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -6077,17 +5635,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6095,51 +5649,52 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6147,40 +5702,40 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6188,17 +5743,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6206,42 +5757,42 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6249,17 +5800,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6267,46 +5814,46 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -6325,17 +5872,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6343,46 +5886,46 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6390,17 +5933,13 @@ n = -0.55, Ea = (-1600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6408,44 +5947,44 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6453,17 +5992,13 @@ n = 0, Ea = (-1410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6471,59 +6006,60 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3OOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19, 'cm^3/(mol*s)'), + n = 3.64, + Ea = (17100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6531,36 +6067,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6568,25 +6104,13 @@ n = 0, Ea = (9220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Since CFG converted all CH2OOH into CH2O + OH, this reaction is redundant. -100 atm -CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 - - -***************************************************************************** -C2 subset * -***************************************************************************** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6594,49 +6118,50 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1e-07, 'cm^3/(mol*s)'), n=6.5, Ea=(274, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1e-07, 'cm^3/(mol*s)'), + n = 6.5, + Ea = (274, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6644,51 +6169,52 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9200000.0, 'cm^3/(mol*s)'), n=2, Ea=(990, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (990, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6696,53 +6222,54 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.5, Ea=(16850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (110000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6750,51 +6277,52 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730000, 'cm^3/(mol*s)'), n=2.5, Ea=(49160, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (49160, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6802,42 +6330,42 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -6856,17 +6384,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6874,40 +6398,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6915,17 +6439,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6933,34 +6453,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6968,17 +6488,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6986,34 +6502,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7021,17 +6537,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7039,34 +6551,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7074,17 +6586,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7092,36 +6600,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7129,17 +6637,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7147,38 +6651,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7186,17 +6690,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7204,36 +6704,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7241,17 +6741,13 @@ n = 1.09, Ea = (-1975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7259,53 +6755,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7313,38 +6810,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -7352,17 +6849,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7370,40 +6863,40 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7411,17 +6904,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2H5 + HCO = C2H6 + CO 1.2E14 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7429,46 +6918,46 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7476,17 +6965,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7494,45 +6979,46 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.62, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7540,32 +7026,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7573,17 +7059,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH4 + CH = C2H4 + H 3.0E13 0.000 -400 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7591,32 +7073,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7624,17 +7106,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7642,32 +7120,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -7686,17 +7164,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7704,32 +7178,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -7748,17 +7222,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7766,34 +7236,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7801,18 +7271,13 @@ n = 1.8, Ea = (4166, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -RMG doesn't like this rate; I replaced it with NIST -C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7820,34 +7285,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7855,17 +7320,13 @@ n = -0.5, Ea = (11455, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7873,34 +7334,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7908,17 +7369,13 @@ n = 0.81, Ea = (13867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7926,34 +7383,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7961,17 +7418,13 @@ n = 0.75, Ea = (11491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7979,30 +7432,30 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -8021,17 +7474,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8039,36 +7488,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8076,17 +7525,13 @@ n = 0, Ea = (17200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8094,34 +7539,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8129,17 +7574,13 @@ n = 0, Ea = (60010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8147,38 +7588,38 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8186,17 +7627,13 @@ n = 1.56, Ea = (16630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8204,30 +7641,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8235,17 +7672,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8253,30 +7686,30 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8284,17 +7717,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH3 + CH = C2H3 + H 3.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8302,32 +7731,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8335,17 +7764,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8353,34 +7778,34 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8388,17 +7813,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8406,45 +7827,42 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3e+36, 'cm^3/(mol*s)'), n=-8, Ea=(5680, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3e+36, 'cm^3/(mol*s)'), + n = -8, + Ea = (5680, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -PM 60 bar -RMG dislikes; cfg replaced w mclin -C2H3 + O2 = CH2CHOO 1.1E12 0.000 -1680 0.0 0.0 0.0 -C.F.Goldsmith replaced the above rate expression from Glarborg with the following rate expression from -A. M. Mebel, E. W. G. Diau, M. C. Lin, and K. Morokuma J. Am. Chem. Soc. 1996, 118, 9759-9771 http://dx.doi.org/10.1021/ja961476e + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8452,32 +7870,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8485,17 +7903,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8503,32 +7917,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -8536,17 +7950,13 @@ n = 0, Ea = (4800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8554,32 +7964,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8587,17 +7997,13 @@ n = 0, Ea = (7930, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8605,32 +8011,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8638,17 +8044,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8656,32 +8058,32 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8689,17 +8091,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -PM 60 bar + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8707,49 +8105,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5400, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5400, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8757,34 +8156,34 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8792,17 +8191,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8810,36 +8205,36 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8847,17 +8242,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8865,38 +8256,38 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8904,17 +8295,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2H3 + CH = CH2 + C2H2 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8922,34 +8309,34 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8957,17 +8344,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8975,34 +8358,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9010,18 +8393,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH3 + C = C2H2 + H 5.0E13 0.000 0 0.0 0.0 0.0 -CH2 + CH = C2H2 + H 4.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9029,28 +8407,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9058,17 +8436,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + CH2 = C2H2 + H + H 4.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9076,41 +8450,42 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(6100000.0, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9118,28 +8493,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9147,17 +8522,13 @@ n = -0.6, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9165,43 +8536,44 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.77, Ea=(4697, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (830000, 'cm^3/(mol*s)'), + n = 1.77, + Ea = (4697, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9209,30 +8581,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9240,17 +8612,13 @@ n = 1.89, Ea = (13603, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9258,26 +8626,26 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -9296,17 +8664,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ->>100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9314,43 +8678,44 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.45, Ea=(4477, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.45, + Ea = (4477, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9358,32 +8723,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9391,17 +8756,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9409,32 +8770,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -9442,17 +8803,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9460,30 +8817,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9491,17 +8848,13 @@ n = 1.8, Ea = (30600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9509,32 +8862,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9542,17 +8895,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9560,31 +8909,32 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(10000000.0, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (10000000.0, 's^-1'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9592,28 +8942,28 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9621,17 +8971,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9639,30 +8985,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9670,17 +9016,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9688,30 +9030,30 @@ reactant1 = """ H2CC -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9719,17 +9061,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9737,39 +9075,40 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (400000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9777,28 +9116,28 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9806,18 +9145,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2 + C = C2H + H 5.0E13 0.000 0 0.0 0.0 0.0 -C2H + O = CH + CO 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9825,28 +9159,28 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9854,17 +9188,13 @@ n = 2, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9872,41 +9202,42 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.39, Ea=(864, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (410000, 'cm^3/(mol*s)'), + n = 2.39, + Ea = (864, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9914,32 +9245,32 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9947,17 +9278,13 @@ n = -0.16, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9965,34 +9292,34 @@ reactant1 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10000,17 +9327,13 @@ n = 0, Ea = (976, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10018,26 +9341,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -10045,17 +9368,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2 + O = C + CO 1.0E14 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10063,26 +9382,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10090,17 +9409,13 @@ n = 0, Ea = (980, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10108,38 +9423,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10147,17 +9462,13 @@ n = 1.65, Ea = (2827, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10165,38 +9476,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10204,17 +9515,13 @@ n = 1.8, Ea = (5098, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10222,38 +9529,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10261,17 +9568,13 @@ n = 1.65, Ea = (3038, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10279,38 +9582,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10318,17 +9621,13 @@ n = 1.85, Ea = (1824, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10336,38 +9635,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10375,17 +9674,13 @@ n = 1.7, Ea = (5459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10393,38 +9688,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10432,17 +9727,13 @@ n = 2, Ea = (4448, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10450,40 +9741,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10491,17 +9782,13 @@ n = 0.15, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10509,40 +9796,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10550,17 +9837,13 @@ n = 0.27, Ea = (600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10568,40 +9851,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10609,17 +9892,13 @@ n = 0.3, Ea = (1634, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10627,55 +9906,56 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10683,55 +9963,56 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12000, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10739,42 +10020,42 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10782,17 +10063,13 @@ n = 0, Ea = (24000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10800,57 +10077,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730, 'cm^3/(mol*s)'), n=2.99, Ea=(7948, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730, 'cm^3/(mol*s)'), + n = 2.99, + Ea = (7948, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10858,57 +10136,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.18, Ea=(9622, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 3.18, + Ea = (9622, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10916,57 +10195,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(150, 'cm^3/(mol*s)'), n=2.99, Ea=(7649, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (150, 'cm^3/(mol*s)'), + n = 2.99, + Ea = (7649, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10974,36 +10254,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11011,17 +10291,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11029,36 +10305,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11066,17 +10342,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11084,36 +10356,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11121,17 +10393,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11139,38 +10407,38 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11178,17 +10446,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11196,44 +10460,44 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11241,17 +10505,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11259,38 +10519,38 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -11309,17 +10569,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11327,43 +10583,44 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(220000, 's^-1'), n=2.84, Ea=(32920, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220000, 's^-1'), + n = 2.84, + Ea = (32920, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11371,39 +10628,40 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.8e-29, 's^-1'), n=11.9, Ea=(4450, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.8e-29, 's^-1'), + n = 11.9, + Ea = (4450, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11411,36 +10669,36 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11448,17 +10706,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11466,36 +10720,36 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11503,17 +10757,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11521,38 +10771,38 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11560,17 +10810,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11578,40 +10824,40 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11619,17 +10865,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11637,44 +10879,44 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -11683,17 +10925,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11701,38 +10939,38 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11740,17 +10978,13 @@ n = 1.09, Ea = (-1975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11758,43 +10992,44 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(13000000000000.0, 's^-1'), n=0, Ea=(20060, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13000000000000.0, 's^-1'), + n = 0, + Ea = (20060, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11802,36 +11037,36 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11839,17 +11074,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11857,38 +11088,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11896,17 +11127,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11914,38 +11141,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11953,17 +11180,13 @@ n = 0, Ea = (645, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11971,38 +11194,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -12010,17 +11233,13 @@ n = -4.93, Ea = (9080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12028,34 +11247,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12063,17 +11282,13 @@ n = -0.35, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12081,34 +11296,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12116,17 +11331,13 @@ n = 0.4, Ea = (5359, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12134,34 +11345,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12169,17 +11380,13 @@ n = -1.9, Ea = (2975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12187,34 +11394,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12222,17 +11429,13 @@ n = -0.2, Ea = (3556, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12240,36 +11443,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12277,17 +11480,13 @@ n = 0.3, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12295,36 +11494,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12332,17 +11531,13 @@ n = -0.6, Ea = (800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12350,38 +11545,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12389,17 +11584,13 @@ n = -2.2, Ea = (14030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12407,38 +11598,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12446,17 +11637,13 @@ n = 0.4, Ea = (14864, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12464,49 +11651,50 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (120000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (37554, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12514,53 +11702,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 5.8, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12568,53 +11757,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25, 'cm^3/(mol*s)'), n=3.15, Ea=(5727, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (5727, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12622,28 +11812,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12651,17 +11841,13 @@ n = 0.2, Ea = (71780, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12669,28 +11855,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12698,17 +11884,13 @@ n = 0.4, Ea = (61880, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12716,28 +11898,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12745,17 +11927,13 @@ n = 0.25, Ea = (65310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12763,28 +11941,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12792,17 +11970,13 @@ n = -0.2, Ea = (63030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12810,24 +11984,24 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12835,17 +12009,13 @@ n = -0.75, Ea = (46424, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12853,28 +12023,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12882,17 +12052,13 @@ n = 0.06, Ea = (69530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12900,34 +12066,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12935,17 +12101,13 @@ n = 0, Ea = (8310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12953,34 +12115,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12988,17 +12150,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13006,34 +12164,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13041,17 +12199,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13059,34 +12213,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13094,17 +12248,13 @@ n = 0, Ea = (5250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13112,36 +12262,36 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13149,17 +12299,13 @@ n = 0, Ea = (3610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13167,38 +12313,38 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13206,17 +12352,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13224,36 +12366,36 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13261,17 +12403,13 @@ n = 0, Ea = (61500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13279,40 +12417,40 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13320,17 +12458,13 @@ n = 0, Ea = (11830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13338,47 +12472,48 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.63, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.63, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13386,34 +12521,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13421,17 +12556,13 @@ n = 1.7, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13439,34 +12570,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -13485,17 +12616,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13503,34 +12630,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13538,17 +12665,13 @@ n = 2, Ea = (4400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13556,49 +12679,50 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.13, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13606,36 +12730,36 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13643,17 +12767,13 @@ n = 0.3, Ea = (1600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13661,40 +12781,40 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -13703,17 +12823,13 @@ n = 1.8, Ea = (39000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13721,39 +12837,40 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5.5e+29, 's^-1'), n=-5.057, Ea=(52377, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.5e+29, 's^-1'), + n = -5.057, + Ea = (52377, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13761,32 +12878,32 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13794,17 +12911,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13812,32 +12925,32 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OCHCHO -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,D} {6,S} -3 O 0 {1,D} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 O 0 2 {1,D} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13845,17 +12958,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13863,47 +12972,48 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(140, 'cm^3/(mol*s)'), n=3.4, Ea=(3700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (140, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (3700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13911,35 +13021,36 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.7e+31, 's^-1'), n=-6.9, Ea=(14994, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.7e+31, 's^-1'), + n = -6.9, + Ea = (14994, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13947,39 +13058,40 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(50000000000000.0, 's^-1'), n=0, Ea=(14863, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (50000000000000.0, 's^-1'), + n = 0, + Ea = (14863, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -13987,39 +13099,40 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(7100000000000.0, 's^-1'), n=0, Ea=(14280, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7100000000000.0, 's^-1'), + n = 0, + Ea = (14280, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14027,26 +13140,26 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -14054,17 +13167,13 @@ n = -0.15, Ea = (45606, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -(high-PL) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14072,26 +13181,26 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14099,17 +13208,13 @@ n = 0.29, Ea = (40326, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -(high-PL) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14117,32 +13222,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14150,17 +13255,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14168,32 +13269,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -14201,17 +13302,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14219,32 +13316,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14252,17 +13349,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14270,32 +13363,32 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14303,17 +13396,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14321,34 +13410,34 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14356,17 +13445,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14374,34 +13459,34 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14409,17 +13494,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14427,38 +13508,38 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14466,17 +13547,13 @@ n = 6.69, Ea = (4868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14484,42 +13561,42 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -14527,17 +13604,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14545,40 +13618,40 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14586,17 +13659,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14604,36 +13673,36 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14641,17 +13710,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14659,36 +13724,36 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14696,17 +13761,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14714,26 +13775,26 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14741,19 +13802,13 @@ n = 0.63, Ea = (16895, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 -(high-PL) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14761,26 +13816,26 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -14788,17 +13843,13 @@ n = 1.61, Ea = (2627, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14806,32 +13857,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14839,17 +13890,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14857,32 +13904,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14890,17 +13937,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14908,32 +13951,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -14941,17 +13984,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -14959,32 +13998,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14992,17 +14031,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15010,34 +14045,34 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15045,17 +14080,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15063,46 +14094,46 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3OO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15110,17 +14141,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15128,38 +14155,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15167,17 +14194,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15185,38 +14208,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15224,17 +14247,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15242,38 +14261,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15281,17 +14300,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15299,30 +14314,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15330,17 +14345,13 @@ n = 0.851, Ea = (2840, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15348,30 +14359,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15379,17 +14390,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15397,30 +14404,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15428,17 +14435,13 @@ n = 0, Ea = (1350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15446,30 +14449,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15477,17 +14480,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15495,32 +14494,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15528,17 +14527,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15546,32 +14541,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -15579,17 +14574,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15597,32 +14588,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15630,17 +14621,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15648,34 +14635,34 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15683,17 +14670,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15701,30 +14684,30 @@ reactant1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15732,17 +14715,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15750,30 +14729,30 @@ reactant1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15781,17 +14760,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15799,32 +14774,32 @@ reactant1 = """ HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 O 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15832,17 +14807,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15850,28 +14821,28 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -15879,17 +14850,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15897,32 +14864,32 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15930,17 +14897,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15948,30 +14911,30 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15979,17 +14942,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -15997,30 +14956,30 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16028,17 +14987,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16046,34 +15001,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -16081,17 +15036,13 @@ n = -0.142, Ea = (1150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16099,34 +15050,34 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16134,17 +15085,13 @@ n = -0.02, Ea = (1020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16152,47 +15099,48 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=2.69, Ea=(3540, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (3540, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16200,32 +15148,32 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -16233,17 +15181,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16251,38 +15195,38 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -16290,17 +15234,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16308,26 +15248,26 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -16335,17 +15275,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16353,32 +15289,32 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -16386,17 +15322,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16404,32 +15336,32 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -16437,17 +15369,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16455,28 +15383,28 @@ reactant1 = """ C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16484,17 +15412,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16502,50 +15426,48 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.2e+17, 's^-1'), + n = -0.42, + Ea = (44622, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 - -( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16553,44 +15475,44 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16598,17 +15520,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16616,40 +15534,40 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16657,17 +15575,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16675,40 +15589,40 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16716,17 +15630,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16734,44 +15644,44 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16779,17 +15689,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16797,40 +15703,40 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16838,17 +15744,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16856,46 +15758,46 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16903,17 +15805,13 @@ n = 0, Ea = (-258, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16921,42 +15819,42 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16964,17 +15862,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -16982,57 +15876,58 @@ reactant1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17040,38 +15935,38 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17079,17 +15974,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17097,38 +15988,38 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17136,17 +16027,13 @@ n = 0, Ea = (-145, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17154,40 +16041,40 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17195,17 +16082,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17213,40 +16096,40 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17254,17 +16137,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17272,42 +16151,42 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17315,17 +16194,13 @@ n = 0, Ea = (-1391, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17333,40 +16208,40 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17374,17 +16249,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17392,44 +16263,44 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17437,17 +16308,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17455,59 +16322,60 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17515,48 +16383,48 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17564,17 +16432,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17582,57 +16446,58 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17640,50 +16505,50 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17691,17 +16556,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17709,65 +16570,66 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.6, 'cm^3/(mol*s)'), + n = 3.76, + Ea = (17200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17775,50 +16637,50 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17826,17 +16688,13 @@ n = -2.2, Ea = (14030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17844,50 +16702,50 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17895,17 +16753,13 @@ n = 0.4, Ea = (14864, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17913,58 +16767,58 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17972,17 +16826,13 @@ n = -0.27, Ea = (408, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -17990,58 +16840,58 @@ reactant1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ CH3CH2OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18049,17 +16899,13 @@ n = 0, Ea = (-850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18067,46 +16913,46 @@ reactant1 = """ CH2CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(13000000000.0, 's^-1'), n=0.72, Ea=(15380, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13000000000.0, 's^-1'), + n = 0.72, + Ea = (15380, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -100 atm -CH3CHOOH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18114,41 +16960,42 @@ reactant1 = """ CH2CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12000000.0, 's^-1'), n=1.04, Ea=(17980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12000000.0, 's^-1'), + n = 1.04, + Ea = (17980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18156,32 +17003,32 @@ reactant1 = """ CH2CH2OOH -1 O 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18189,17 +17036,13 @@ n = 0.52, Ea = (16150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18207,43 +17050,44 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.2e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.2e+17, 's^-1'), + n = -0.42, + Ea = (44622, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -est = CH3OOH = CH3O + OH,high P limit) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18251,36 +17095,36 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18288,17 +17132,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18306,36 +17146,36 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18343,17 +17183,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18361,36 +17197,36 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18398,17 +17234,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18416,38 +17248,38 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18455,17 +17287,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18473,53 +17301,54 @@ reactant1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18527,41 +17356,42 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.6e+48, 's^-1'), n=-8.868, Ea=(110591, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.6e+48, 's^-1'), + n = -8.868, + Ea = (110591, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18569,41 +17399,42 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.1e+47, 's^-1'), n=-8.701, Ea=(111046, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.1e+47, 's^-1'), + n = -8.701, + Ea = (111046, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" -100 atm + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18611,34 +17442,34 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18646,20 +17477,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -60atm, 6-900K fit -CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 -100 atm -CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18667,34 +17491,34 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18702,17 +17526,13 @@ n = 0, Ea = (-145, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18720,36 +17540,36 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18757,17 +17577,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18775,36 +17591,36 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18812,17 +17628,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18830,38 +17642,38 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18869,17 +17681,13 @@ n = 0, Ea = (-1391, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18887,36 +17695,36 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -18924,17 +17732,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -18942,40 +17746,40 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18983,17 +17787,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19001,55 +17801,56 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19057,44 +17858,44 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19102,17 +17903,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19120,53 +17917,54 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19174,61 +17972,62 @@ reactant1 = """ CH2CHOO -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH2CHOOH -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.6, 'cm^3/(mol*s)'), + n = 3.76, + Ea = (17200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19236,32 +18035,32 @@ reactant1 = """ OCHCHO -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,D} {6,S} -3 O 0 {1,D} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 O 0 2 {1,D} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19269,20 +18068,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -60atm, 6-900K fit -CYCOOC. = CH2O + HCO 6.1E10 0.000 914 0.0 0.0 0.0 -meohcys4e (100 atm) -CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19290,38 +18082,38 @@ reactant1 = """ OCHCHO -1 C 0 {2,S} {3,D} {5,S} -2 C 0 {1,S} {4,D} {6,S} -3 O 0 {1,D} -4 O 0 {2,D} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 O 0 2 {1,D} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19329,17 +18121,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19347,34 +18135,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19382,32 +18170,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HOCH2CH2OO = CH2O + CH2O + OH 9.4E08 0.994 22250 0.0 0.0 0.0 -HOCH2CH2OO + HO2 = HOCH2CH2OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -HOCH2CH2OO + HO2 => HOCH2CH2O + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -HOCH2CH2OO + HO2 => CH2O + CH2OH + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -HOCH2CH2OO + HO2 => CH2O + OH + CH2OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -HOCH2CH2OO + CH2O => HOCH2CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -HOCH2CH2OO + CH2O => CH2O + CH2OH + OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -HOCH2CH2OO + CH2O => CH2O + OH + CH2OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -HOCH2CH2OO + C2H4 => HOCH2CH2O + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 -HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 - - -***************************************************************************** -C3 subset * -***************************************************************************** """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19415,32 +18184,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -19448,17 +18217,13 @@ n = 0, Ea = (4800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19466,34 +18231,34 @@ reactant1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19501,17 +18266,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19519,40 +18280,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19560,17 +18321,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19578,40 +18335,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19619,17 +18376,13 @@ n = 0, Ea = (1730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19637,42 +18390,42 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19680,17 +18433,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19698,45 +18447,46 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3500000000000.0, 's^-1'), n=0, Ea=(70000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3500000000000.0, 's^-1'), + n = 0, + Ea = (70000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19744,45 +18494,46 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40000000000000.0, 's^-1'), n=0, Ea=(80000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40000000000000.0, 's^-1'), + n = 0, + Ea = (80000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19790,38 +18541,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19829,17 +18580,13 @@ n = 0, Ea = (1302, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19847,51 +18594,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2492, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19899,51 +18647,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.5, Ea=(9794, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (410000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (9794, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -19951,51 +18700,52 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(800000, 'cm^3/(mol*s)'), n=2.5, Ea=(12284, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (800000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12284, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20003,38 +18753,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20042,17 +18792,13 @@ n = 1.76, Ea = (-1220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20060,38 +18806,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20099,17 +18845,13 @@ n = 0.7, Ea = (5884, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20117,38 +18859,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20156,17 +18898,13 @@ n = 0.7, Ea = (8959, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20174,38 +18912,38 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20213,17 +18951,13 @@ n = 0.7, Ea = (7632, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20231,42 +18965,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -20274,17 +19008,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20292,53 +19022,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3100000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20346,53 +19077,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1100000.0, 'cm^3/(mol*s)'), n=2, Ea=(1451, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1451, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20400,53 +19132,54 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2100000.0, 'cm^3/(mol*s)'), n=2, Ea=(2778, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2778, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20454,55 +19187,56 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9600, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9600, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20510,42 +19244,42 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20553,17 +19287,13 @@ n = 1.9, Ea = (17010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20571,57 +19301,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.2, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.2, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20629,57 +19360,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.84, 'cm^3/(mol*s)'), n=3.5, Ea=(11656, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.84, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (11656, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20687,57 +19419,58 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.4, 'cm^3/(mol*s)'), n=3.5, Ea=(12848, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.4, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (12848, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20745,32 +19478,32 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20778,17 +19511,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20796,32 +19525,32 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20829,17 +19558,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20847,40 +19572,40 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20888,17 +19613,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20906,40 +19627,40 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20947,17 +19668,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -20965,40 +19682,40 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21006,17 +19723,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21024,50 +19737,50 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21075,17 +19788,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21093,30 +19802,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21124,17 +19833,13 @@ n = -7.76, Ea = (13300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21142,36 +19847,36 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21179,17 +19884,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21197,36 +19898,36 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21234,17 +19935,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21252,36 +19949,36 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21289,17 +19986,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21307,38 +20000,38 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21346,17 +20039,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21364,38 +20053,38 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21403,17 +20092,13 @@ n = -3.29, Ea = (3892, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21421,42 +20106,42 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHCO -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -21464,17 +20149,13 @@ n = -0.78, Ea = (3135, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21482,30 +20163,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21513,17 +20194,13 @@ n = -4.39, Ea = (18850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21531,36 +20208,36 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21568,17 +20245,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21586,36 +20259,36 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21623,17 +20296,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21641,36 +20310,36 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21678,17 +20347,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21696,38 +20361,38 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21735,17 +20400,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21753,38 +20414,38 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21792,17 +20453,13 @@ n = -3.29, Ea = (3892, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21810,42 +20467,42 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21853,17 +20510,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21871,36 +20524,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21908,17 +20561,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21926,49 +20575,50 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(470, 'cm^3/(mol*s)'), n=3.7, Ea=(5677, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (470, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (5677, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -21976,30 +20626,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22007,17 +20657,13 @@ n = -12.82, Ea = (35730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22025,36 +20671,36 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22062,17 +20708,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22080,36 +20722,36 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHCHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22117,17 +20759,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22135,38 +20773,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22174,17 +20812,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22192,44 +20826,44 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHCHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22237,17 +20871,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22255,38 +20885,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22294,17 +20924,13 @@ n = -1.4, Ea = (22428, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22312,38 +20938,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22351,17 +20977,13 @@ n = 0.34, Ea = (12840, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22369,42 +20991,42 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22412,17 +21034,13 @@ n = -4.8, Ea = (15468, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22430,38 +21048,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHCHO -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22469,17 +21087,13 @@ n = -0.41, Ea = (22860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22487,42 +21101,42 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22530,17 +21144,13 @@ n = -0.3, Ea = (-131, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22548,34 +21158,34 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22583,17 +21193,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22601,34 +21207,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22636,17 +21242,13 @@ n = 0.86, Ea = (22153, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22654,24 +21256,24 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22679,17 +21281,13 @@ n = 0, Ea = (68100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22697,34 +21295,34 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22732,17 +21330,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22750,34 +21344,34 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22785,17 +21379,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22803,30 +21393,30 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22834,17 +21424,13 @@ n = -6.52, Ea = (15200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22852,30 +21438,30 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22883,17 +21469,13 @@ n = -8.65, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22901,30 +21483,30 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22932,17 +21514,13 @@ n = -14.67, Ea = (26000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -22950,34 +21528,34 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -22985,17 +21563,13 @@ n = 1.8, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23003,36 +21577,36 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23040,17 +21614,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23058,40 +21628,40 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23099,17 +21669,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23117,38 +21683,38 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23156,17 +21722,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23174,34 +21736,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -23209,17 +21771,13 @@ n = 1.1, Ea = (13644, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23227,34 +21785,34 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23262,17 +21820,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23280,34 +21834,34 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23315,17 +21869,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23333,34 +21883,34 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -23368,17 +21918,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23386,36 +21932,36 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23423,17 +21969,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23441,40 +21983,40 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -23483,17 +22025,13 @@ n = 0, Ea = (41900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23501,40 +22039,40 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23542,17 +22080,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23560,38 +22094,38 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23599,17 +22133,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23617,32 +22147,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -23650,18 +22180,13 @@ n = 0, Ea = (6621, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -cC3H4 = H2CCCH2 1.5E14 0.000 50450 0.0 0.0 0.0 -cC3H4 = H3CCCH 1.2E15 0.000 43730 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23669,32 +22194,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -23702,17 +22227,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23720,34 +22241,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -23755,17 +22276,13 @@ n = 0, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23773,38 +22290,38 @@ reactant1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23812,17 +22329,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23830,39 +22343,40 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5200000000000.0, 's^-1'), n=0, Ea=(78447, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5200000000000.0, 's^-1'), + n = 0, + Ea = (78447, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23870,32 +22384,32 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23903,17 +22417,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23921,32 +22431,32 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23954,17 +22464,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -23972,34 +22478,34 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24007,17 +22513,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24025,34 +22527,34 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24060,17 +22562,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24078,34 +22576,34 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24113,17 +22611,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24131,36 +22625,36 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24168,17 +22662,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24186,36 +22676,36 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24223,17 +22713,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24241,47 +22727,48 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=1.7, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 1.7, + Ea = (1500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24289,36 +22776,36 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -24326,17 +22813,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24344,36 +22827,36 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -24381,17 +22864,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24399,30 +22878,30 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -24430,18 +22909,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C3H2 + H = C3H + H2 1.0E13 0.000 0 0.0 0.0 0.0 -C2H2 + CH = C3H2 + H 2.1E14 0.000 -121 0.0 0.0 0.0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24449,32 +22923,32 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24482,17 +22956,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -24500,36 +22970,36 @@ reactant1 = """ C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} {4,S} -3 C 1 {1,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -24537,16 +23007,12 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Glarborg\\highP.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/KlippensteinH2O2.py b/input/kinetics/libraries/KlippensteinH2O2.py index bb3d15c6c0..c98b7df02a 100644 --- a/input/kinetics/libraries/KlippensteinH2O2.py +++ b/input/kinetics/libraries/KlippensteinH2O2.py @@ -6,31 +6,29 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38,9 +36,8 @@ n = 0, Ea = (15286, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from KlippensteinH2O2.\n!<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>!\n!\n! ----- H2 Kinetic Mechanism -----\n! ----- Version 6-10-2011 -----\n!\n! (c) Burke, Chaos, Ju, Dryer, and Klippenstein; Princeton University, 2011.\n!\n!\n!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! IMPORTANT !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! IMPORTANT !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! IMPORTANT !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n!\n! HOW TO USE THIS MECHANISM:\n!\n! (*) Due to limitations of CHEMKIN-II format (specifically, an inability to\n! implement temperature-dependent collision efficiencies in falloff\n! reactions) and the lack of fundamental understanding of the mixing rules\n! for the falloff reactions with the bath gases that have different\n! broadening factors, the present implementation represents a compromise\n! (approximate) formulation. As a consequence,\n!\n! PRIOR TO ITS USE IN THE CALCULATIONS, THIS FILE HAS TO BE MODIFIED.\n! DEPENDING ON WHAT BATH GAS (DILUTANT) IS MOST ABUNDANT IN YOUR SYSTEM\n! (THE PRESENT CHOICES ARE N2, AR, OR HE), YOU SHOULD UNCOMMENT THE\n! CORRESPONDING BLOCK FOR THE REACTION H+O2(+M)=HO2(+M), AND COMMENT THE\n! BLOCK FOR OTHER DILUTANT(S). AS GIVEN, THE MAIN DILUTANT IS SET TO BE N2.\n!\n!\n! HOW TO REFERENCE THIS MECHANISM:\n!\n! M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein\n! "Comprehensive H2/O2 Kinetic Model for High-Pressure Combustion,"\n! Int. J. Chem. Kinet. (2011).\n!\n! FUTURE REVISIONS/UPDATES MAY BE FOUND ON THE FUELS AND COMBUSTION RESEARCH LABORATORY\n! WEBSITE: < http://www.princeton.edu/mae/people/faculty/dryer/homepage/combustion_lab/ >\n!\n!\n! HOW TO CONTACT THE AUTHORS:\n!\n! Dr. Michael P. Burke\n! R122 Building 200\n! Chemical Sciences and Engineering Division\n! Argonne National Laboratory\n! Argonne, IL 60439\n! Email: mpburke@anl.gov\n!\n! Prof. Frederick L. Dryer\n! D-329D Engineering Quadrangle\n! Mechanical and Aerospace Engineering\n! Princeton University\n! Princeton, NJ 08544\n! Phone: 609-258-5206\n! Lab: 609-258-0316\n! FAX: 609-258-1939\n! Email: fldryer@princeton.edu\n!\n!\n!<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>!\n!\nELEMENTS\nH O N AR HE C\nEND\n!======================\n!H2-O2 Chain Reactions\n!======================\n! Hong et al., Proc. Comb. Inst. 33:309-316 (2011)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -114,9 +111,6 @@ !====================== ! Hong et al., Proc. Comb. Inst. 33:309-316 (2011) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -124,24 +118,24 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -160,17 +154,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ! Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -178,26 +168,26 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -205,17 +195,13 @@ n = 1.51, Ea = (3430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Michael and Sutherland, J. Phys. Chem. 92:3853 (1988)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ! Michael and Sutherland, J. Phys. Chem. 92:3853 (1988) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -223,39 +209,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(33400, 'cm^3/(mol*s)'), n=2.42, Ea=(-1930, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (33400, 'cm^3/(mol*s)'), + n = 2.42, + Ea = (-1930, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992)', + ), shortDesc = u"""""", longDesc = u""" ! Baulch et al., J. Phys. Chem. Ref. Data, 21:411 (1992) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -263,34 +250,34 @@ reactant1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -298,9 +285,8 @@ n = -2.44, Ea = (120180, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from KlippensteinH2O2.\n!============================\n!H2-O2 Dissociation Reactions\n!============================\n! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)\nH2+AR = H+H+AR 5.840E+18 -1.10 1.0438E+05\nH2+HE = H+H+HE 5.840E+18 -1.10 1.0438E+05\n! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)\nO+O+AR = O2+AR 1.886E+13 0.00 -1.788E+03\nO+O+HE = O2+HE 1.886E+13 0.00 -1.788E+03\n! Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -315,9 +301,6 @@ O+O+HE = O2+HE 1.886E+13 0.00 -1.788E+03 ! Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -325,26 +308,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -352,9 +335,8 @@ n = 2.09, Ea = (-1451, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from KlippensteinH2O2.\n!=================================\n! Formation and consumption of HO2\n!=================================\n! High-pressure limit from Troe, Proc. Comb. Inst. 28:1463-1469 (2000)\n! Low-pressure limit from Michael et al., J. Phys. Chem. A 106:5297-5313\n! Centering factors from Fernandes et al., Phys. Chem. Chem. Phys. 10:4313-4321 (2008)\n!=================================================================================\n! Michael et al., Proc. Comb. Inst. 28:1471 (2000)\n!HO2+H = H2+O2 3.659E+06 2.09 -1.451E+03\n!Scaled by 0.75', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -370,9 +352,6 @@ !HO2+H = H2+O2 3.659E+06 2.09 -1.451E+03 !Scaled by 0.75 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -380,26 +359,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -407,17 +386,13 @@ n = 0, Ea = (295, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ! Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -425,26 +400,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -452,9 +427,8 @@ n = 1, Ea = (-723.93, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002)\n!HO2+O = O2+OH 4.750E+11 1.00 -7.2393E+02\n!Scaled by 0.60', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -462,9 +436,6 @@ !HO2+O = O2+OH 4.750E+11 1.00 -7.2393E+02 !Scaled by 0.60 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -472,28 +443,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -501,17 +472,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Keyser, J. Phys. Chem. 92:1193 (1988)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ! Keyser, J. Phys. Chem. 92:1193 (1988) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -519,30 +486,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -561,9 +528,8 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from KlippensteinH2O2.\n!=====================================\n!Formation and Consumption of H2O2\n!=====================================\n! Hippler et al., J. Chem. Phys. 93:1755 (1990)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -572,9 +538,6 @@ !===================================== ! Hippler et al., J. Chem. Phys. 93:1755 (1990) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -582,28 +545,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -611,17 +574,13 @@ n = 0, Ea = (3970, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -629,28 +588,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -658,17 +617,13 @@ n = 0, Ea = (7950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from KlippensteinH2O2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -676,41 +631,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9550000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9550000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from KlippensteinH2O2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -718,30 +674,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -760,17 +716,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Hong et al., J. Phys. Chem. A 114 (2010) 5718-5727', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ! Hong et al., J. Phys. Chem. A 114 (2010) 5718-5727 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -778,18 +730,18 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -799,18 +751,14 @@ Ea = (104380, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -818,18 +766,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -839,18 +787,14 @@ Ea = (0, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.0}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.0, '[C]=O': 1.9, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -858,34 +802,30 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.714e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - efficiencies = {'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.75}, + efficiencies = {'O=C=O': 3.8, 'O': 12.0, '[H][H]': 2.5, '[He]': 0.75, '[C]=O': 1.9, '[Ar]': 0.75}, + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -893,20 +833,20 @@ reactant1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -916,19 +856,15 @@ Ea = (120790, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 0.0, '[H][H]': 3.0, '[He]': 1.1, '[O][O]': 1.5, 'C(=O)=O': 3.8, 'N#N': 2.0, '[C]=O': 1.9}, + efficiencies = {'O=C=O': 3.8, 'O': 0.0, '[H][H]': 3.0, '[He]': 1.1, '[O][O]': 1.5, 'N#N': 2.0, '[C]=O': 1.9}, + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006)\n! Rate constant is for Ar with efficiencies from Michael et al., J. Phys. Chem. A, 106 (2002)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" ! Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) ! Rate constant is for Ar with efficiencies from Michael et al., J. Phys. Chem. A, 106 (2002) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -936,20 +872,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -968,10 +904,9 @@ alpha = 0.5, T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'O': 14.0, '[H][H]': 2.0, '[He]': 0.8, '[O][O]': 0.78, 'C(=O)=O': 3.8, '[C]=O': 1.9, '[Ar]': 0.67}, + efficiencies = {'O=C=O': 3.8, 'O': 14.0, '[H][H]': 2.0, '[He]': 0.8, '[O][O]': 0.78, '[C]=O': 1.9, '[Ar]': 0.67}, + comment = 'Reaction and kinetics from KlippensteinH2O2.\n! Efficiencies for CO and CO2 taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004)\n! MAIN BATH GAS IS N2 (comment this reaction otherwise)\n!', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -979,9 +914,6 @@ ! MAIN BATH GAS IS N2 (comment this reaction otherwise) ! """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -989,22 +921,22 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -1023,10 +955,9 @@ alpha = 0.43, T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'OO': 7.7, 'O': 7.5, '[H][H]': 3.7, '[He]': 0.65, '[O][O]': 1.2, 'C(=O)=O': 1.6, 'N#N': 1.5, '[C]=O': 2.8}, + efficiencies = {'OO': 7.7, 'O=C=O': 1.6, 'O': 7.5, '[H][H]': 3.7, '[He]': 0.65, '[O][O]': 1.2, 'N#N': 1.5, '[C]=O': 2.8}, + comment = 'Reaction and kinetics from KlippensteinH2O2.\n!=================================================================================\n! MAIN BATH GAS IS AR OR HE (comment this reaction otherwise)\n!\n!H + O2 (+M) <=> HO2 (+M) 4.65084E+12 0.44 0.000E+00 0.0 0.0 0.0\n!H2/ 3.0/ H2O/ 21/ O2/ 1.1/ CO/ 2.7/ CO2/ 5.4/ HE/ 1.2/ N2/ 1.5/\n!=================================================================================\n! Troe, Combust. Flame, 158:594-601 (2011)\n! Rate constant is for Ar\n! Efficiencies for H2 and CO taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -1040,8 +971,5 @@ ! Rate constant is for Ar ! Efficiencies for H2 and CO taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Methylformate.py b/input/kinetics/libraries/Methylformate.py index 8558ed8a87..c760a45cc3 100644 --- a/input/kinetics/libraries/Methylformate.py +++ b/input/kinetics/libraries/Methylformate.py @@ -6,37 +6,35 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ Mfmt -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 0 {3,D} {4,S} {8,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH3OH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -44,32 +42,13 @@ n = 0.735, Ea = (68.628, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Some methylformate reactions. -These are HIGH PRESSURE LIMITS (for use as a reaction library, not a seed mechanism) -Some rates provided by CFGold; file compiled by RWest. - - -Mfmt is methylformate SMILES: COC=O -Mofml is methoxy-formyl radical SMILES: CO[C]=O -Fmoml is Formyloxy-methyl radical SMILES: [CH2]OC=O - -Unimolecular decomposition high-pressure rates. - -These are from http://dx.doi.org/10.1021/jp9120436 -W. K. Metcalfe, J. M. Simmie, and H. J. Curran. Ab Initio Chemical Kinetics of -Methyl Formate Decomposition: The Simplest Model Biodiesel. The Journal of -Physical Chemistry A, 114(17):5478-5484, May 2010. -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +""", ) entry( @@ -77,30 +56,30 @@ reactant1 = """ Mfmt -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 0 {3,D} {4,S} {8,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -108,17 +87,13 @@ n = 1.28, Ea = (75.979, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -126,30 +101,30 @@ reactant1 = """ Mfmt -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 0 {3,D} {4,S} {8,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -157,17 +132,13 @@ n = 0.832, Ea = (83.612, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -175,43 +146,42 @@ reactant1 = """ Mofml -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 1 {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CH3j -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2300000000.0, 's^-1'), n=1.09, Ea=(14.9, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2300000000.0, 's^-1'), + n = 1.09, + Ea = (14.9, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', + ), shortDesc = u"""""", longDesc = u""" -These are CFGoldsmith's QCI calculations -Mfmt = CO + CH3OH 6.49e+04 2.62 64.4 0 0 0 -Mfmt = CO2 + CH4 4.52e+06 2.06 79.4 0 0 0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -219,28 +189,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ CH3Oj -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ Mofml -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 1 {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -248,17 +218,13 @@ n = 1.27, Ea = (5.81, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -266,41 +232,42 @@ reactant1 = """ HCjO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ Fmoml -1 C 1 {4,S} {5,S} {6,S} -2 C 0 {3,D} {4,S} {7,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5030, 'cm^3/(mol*s)'), n=2.48, Ea=(9.32, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5030, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (9.32, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -308,50 +275,50 @@ reactant1 = """ Hj -1 H 1 +1 H 1 0 """, reactant2 = """ Mfmt -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 0 {3,D} {4,S} {8,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ Mofml -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 1 {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(228000, 'cm^3/(mol*s)'), n=2.5, Ea=(6.56, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (228000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (6.56, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', + ), shortDesc = u"""""", longDesc = u""" -H-abstraction -These are done using CBS-QB3, since the QCI method takes too long. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -359,36 +326,36 @@ reactant1 = """ Hj -1 H 1 +1 H 1 0 """, reactant2 = """ Mfmt -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 0 {3,D} {4,S} {8,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ Fmoml -1 C 1 {4,S} {5,S} {6,S} -2 C 0 {3,D} {4,S} {7,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -396,17 +363,13 @@ n = 2.55, Ea = (7.62, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -414,55 +377,56 @@ reactant1 = """ CH3j -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ Mfmt -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 0 {3,D} {4,S} {8,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ Mofml -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 1 {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(6.34, 'cm^3/(mol*s)'), n=2.82, Ea=(6.81, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6.34, 'cm^3/(mol*s)'), + n = 2.82, + Ea = (6.81, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -470,55 +434,56 @@ reactant1 = """ CH3j -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ Mfmt -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 0 {3,D} {4,S} {8,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ Fmoml -1 C 1 {4,S} {5,S} {6,S} -2 C 0 {3,D} {4,S} {7,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.257, 'cm^3/(mol*s)'), n=3.96, Ea=(8.02, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.257, 'cm^3/(mol*s)'), + n = 3.96, + Ea = (8.02, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -526,30 +491,30 @@ reactant1 = """ CH3Oj -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HCjO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ Mfmt -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 0 {3,D} {4,S} {8,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -557,18 +522,13 @@ n = 0, Ea = (0, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Radical-Radical recombinations guessed by Mike (based on Klippenstein's rule of thumb) -(Klippenstein said they were 1.8e13 times-or-divide 5) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -576,30 +536,30 @@ reactant1 = """ CH3j -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OjCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 H 0 {2,S} +1 O 1 2 {2,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 H 0 0 {2,S} """, product1 = """ Mfmt -1 C 0 {4,S} {5,S} {6,S} {7,S} -2 C 0 {3,D} {4,S} {8,S} -3 O 0 {2,D} -4 O 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -607,16 +567,12 @@ n = 0, Ea = (0, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Methylformate.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Nitrogen_Dean_and_Bozelli.py b/input/kinetics/libraries/Nitrogen_Dean_and_Bozelli.py deleted file mode 100644 index 521472e19d..0000000000 --- a/input/kinetics/libraries/Nitrogen_Dean_and_Bozelli.py +++ /dev/null @@ -1,18019 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Nitrogen_Dean_and_Bozelli" -shortDesc = u"" -longDesc = u""" -Anthony M. Dean and Joseph W. Bozzelli -Combustion Chemistry of Nitrogen -in Gas-Phase Combustion Chemistry, 2000, pp 125-341 -""" -recommended = False - -entry( - index = 1, - reactant1 = -""" -O -1 O 2T -""", - reactant2 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product1 = -""" -N -1 N 3 -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (200000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (76774, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 2, - reactant1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -N -1 N 3 -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (1400000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (148345, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 3, - reactant1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (570000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (56061, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 4, - reactant1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1400000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (10803, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 5, - reactant1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (29000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (23135, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 6, - reactant1 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.6e+16, 'cm^3/(mol*s)'), n=0, Ea=(93733, 'cal/mol'), T0=(1, 'K')), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 7, - reactant1 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(540000, 'cm^3/(mol*s)'), n=2.4, Ea=(9910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 8, - reactant1 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (50000000.0, 'cm^3/(mol*s)'), - n = 1.6, - Ea = (953, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 9, - reactant1 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (9400000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (6454, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 10, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NH(S) -1 N 2S {2,S} -2 H 0 {1,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (480000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (7934, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 11, - reactant1 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2200000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (-477, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 12, - reactant1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HNNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 O 1 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1.2e+24, 'cm^3/(mol*s)'), - n = -4.46, - Ea = (10694, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 13, - reactant1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (220000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (16741, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 14, - reactant1 = -""" -H -1 H 1 -""", - reactant2 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - product1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (8.5e+20, 'cm^3/(mol*s)'), - n = -1.26, - Ea = (35349, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 15, - reactant1 = -""" -H -1 H 1 -""", - reactant2 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2.4e+19, 'cm^3/(mol*s)'), - n = -1.26, - Ea = (47065, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 16, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1.4e+17, 'cm^3/(mol*s)'), - n = -1.49, - Ea = (1311, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 17, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(3e+18, 'cm^3/(mol*s)'), n=-1.65, Ea=(1430, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 18, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000000000.0, 'cm^3/(mol*s)'), - n = -0.2, - Ea = (12193, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 19, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -HNOO -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(3.5e+23, 'cm^3/(mol*s)'), n=-5, Ea=(2274, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 20, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (76000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (1529, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 21, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -H -1 H 1 -""", - product2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (23000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (2482, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 22, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(460000, 'cm^3/(mol*s)'), n=2, Ea=(6494, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 23, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (250000000000.0, 'cm^3/(mol*s)'), - n = 0.48, - Ea = (29570, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 24, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (62000000.0, 'cm^3/(mol*s)'), - n = 1.23, - Ea = (35081, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 25, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (25000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 26, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-1152, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 27, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, -# reversible = True, - kinetics = Arrhenius( - A = (46000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 28, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (7000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 29, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1.8e+32, 'cm^3/(mol*s)'), - n = -6.91, - Ea = (4111, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 30, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NH(S) -1 N 2S {2,S} -2 H 0 {1,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(2400000.0, 'cm^3/(mol*s)'), n=2, Ea=(50, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 31, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -N2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2e+46, 'cm^3/(mol*s)'), - n = -10.93, - Ea = (9989, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 32, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2.4e+20, 'cm^3/(mol*s)'), - n = -2.91, - Ea = (2135, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 33, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (920000000000.0, 'cm^3/(mol*s)'), - n = -0.01, - Ea = (10009, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 34, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (50000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (9929, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 35, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (4700000000000.0, 'cm^3/(mol*s)'), - n = -0.25, - Ea = (-1201, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 36, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (35000000000.0, 'cm^3/(mol*s)'), - n = 0.34, - Ea = (-765, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 37, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -NH2NO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1.9e+30, 'cm^3/(mol*s)'), - n = -6.67, - Ea = (3495, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 38, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - reactant3 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product1 = -""" -CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} -""", - product2 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (10000000000000.0, 'cm^6/(mol^2*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 39, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3.6e+35, 'cm^3/(mol*s)'), - n = -8.25, - Ea = (4806, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 40, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2200000000.0, 'cm^3/(mol*s)'), - n = 0.75, - Ea = (11717, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 41, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (490000000.0, 'cm^3/(mol*s)'), - n = 0.46, - Ea = (12392, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 42, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -N -1 N 3Q -""", - product1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (610000000000000.0, 'cm^3/(mol*s)'), - n = -0.31, - Ea = (288, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 43, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -N -1 N 3Q -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3700000000000.0, 'cm^3/(mol*s)'), - n = 0.15, - Ea = (-89, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 44, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -N -1 N 3Q -""", - product1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (120000000000.0, 'cm^3/(mol*s)'), - n = 0.52, - Ea = (-367, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 45, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1.3e+54, 'cm^3/(mol*s)'), - n = -12.72, - Ea = (15599, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 46, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (11000000000000.0, 'cm^3/(mol*s)'), - n = -0.13, - Ea = (9900, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 47, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (12000000000000.0, 'cm^3/(mol*s)'), - n = -0.15, - Ea = (16135, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 48, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2100000000000.0, 'cm^3/(mol*s)'), - n = -0.1, - Ea = (19084, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 49, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - product2 = -""" -NH(S) -1 N 2S {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (9205, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 50, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1600000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (7566, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 51, - reactant1 = -""" -CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product1 = -""" -CH2NN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,D} -5 N 0 {4,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (9.3e+30, 'cm^3/(mol*s)'), - n = -7.01, - Ea = (19730, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 52, - reactant1 = -""" -CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (10000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (73954, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 53, - reactant1 = -""" -CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (38000000000000.0, 'cm^3/(mol*s)'), - n = -0.36, - Ea = (576, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 54, - reactant1 = -""" -CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (290000000000000.0, 'cm^3/(mol*s)'), - n = -0.69, - Ea = (755, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 55, - reactant1 = -""" -CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3.1e+17, 'cm^3/(mol*s)'), - n = -1.38, - Ea = (1271, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 56, - reactant1 = -""" -CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2.3e+16, 'cm^3/(mol*s)'), - n = -1.43, - Ea = (1331, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 57, - reactant1 = -""" -CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (81000000.0, 'cm^3/(mol*s)'), - n = 1.42, - Ea = (4111, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 58, - reactant1 = -""" -CH -1 C 3Q {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product1 = -""" -HCNN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 N 1 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2.3e+27, 'cm^3/(mol*s)'), - n = -5.78, - Ea = (2443, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 59, - reactant1 = -""" -CH -1 C 3Q {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -N -1 N 3Q -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (4400000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (21964, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 60, - reactant1 = -""" -CH -1 C 3Q {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (53000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 61, - reactant1 = -""" -CH -1 C 3Q {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -H -1 H 1 -""", - product2 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (20000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 62, - reactant1 = -""" -CH -1 C 3Q {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -N -1 N 3Q -""", - product2 = -""" -HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (29000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 63, - reactant1 = -""" -CH -1 C 3Q {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (5500000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 64, - reactant1 = -""" -CH -1 C 3Q {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3300000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 65, - reactant1 = -""" -N -1 N 3Q -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (9000000000.0, 'cm^3/(mol*s)'), - n = 1, - Ea = (6494, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 66, - reactant1 = -""" -N -1 N 3Q -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (6400000000000.0, 'cm^3/(mol*s)'), - n = 0.1, - Ea = (21249, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 67, - reactant1 = -""" -N -1 N 3Q -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (110000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (1122, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 68, - reactant1 = -""" -CH -1 C 3Q {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -N -1 N 3Q -""", - product1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000000000.0, 'cm^3/(mol*s)'), - n = -0.09, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 69, - reactant1 = -""" -CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -N -1 N 3Q -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (50000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 70, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -N -1 N 3Q -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (15000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 71, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -N -1 N 3Q -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -H -1 H 1 -""", - product3 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (71000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 72, - reactant1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - reactant2 = -""" -N -1 N 3Q -""", - product1 = -""" -C(T) -1 C 4T -""", - product2 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (24000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (-556, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 73, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -H -1 H 1 -""", - product3 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (51000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 74, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1500000000000000.0, 'cm^3/(mol*s)'), - n = -0.5, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 75, - reactant1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -N -1 N 3Q -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(2443, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 76, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (20000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 77, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -N -1 N 3Q -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-487, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 78, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -N -1 N 3Q -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (35000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (1728, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 79, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (60000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 80, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -N -1 N 3Q -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (3366, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 81, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (40000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 82, - reactant1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - product2 = -""" -N -1 N 3Q -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(5848, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 83, - reactant1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1200000000000.0, 'cm^3/(mol*s)'), - n = -0.34, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 84, - reactant1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (290000000000.0, 'cm^3/(mol*s)'), - n = -0.34, - Ea = (2453, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 85, - reactant1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (240000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (496, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 86, - reactant1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2.4e+22, 'cm^3/(mol*s)'), - n = -2.88, - Ea = (-1152, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 87, - reactant1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1.7e+16, 'cm^3/(mol*s)'), - n = -1.23, - Ea = (-1599, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 88, - reactant1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(1698, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 89, - reactant1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1192, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 90, - reactant1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -HNNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 O 1 {3,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (24000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (70211, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 91, - reactant1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1200000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (70717, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 92, - reactant1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(5.6e+36, 's^-1'), n=-7.75, Ea=(67689, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 93, - reactant1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(9.2e+38, 's^-1'), n=-9.01, Ea=(1579, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 94, - reactant1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (480000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (496, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 95, - reactant1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (330000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 96, - reactant1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2400000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1152, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 97, - reactant1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (1969, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 98, - reactant1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1600000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 99, - reactant1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2400000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (11915, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 100, - reactant1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - product2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (4000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (51762, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 101, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(5.9e+32, 's^-1'), n=-6.99, Ea=(50729, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 102, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1500000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (5958, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 103, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (18000000000.0, 'cm^3/(mol*s)'), - n = 0.97, - Ea = (4468, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 104, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (480000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 105, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3200000000.0, 'cm^3/(mol*s)'), - n = 1.03, - Ea = (2701, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 106, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (330000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 107, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NH2NO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 108, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2400000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 109, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -H2CNNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.93, Ea=(6494, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 110, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -CH3NNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.93, Ea=(6494, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 111, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - product2 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1600000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (129, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 112, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -HNNNH2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (7900000.0, 'cm^3/(mol*s)'), - n = 1.9, - Ea = (-1331, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 113, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-1152, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 114, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -NH2NO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(660000, 'cm^3/(mol*s)'), n=1.94, Ea=(7050, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 115, - reactant1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -NNH -1 N 0 {2,D} {3,S} -2 N 1 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1599, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 116, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - product1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(2.3e+43, 's^-1'), n=-9.55, Ea=(64432, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 117, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (240000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 118, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 119, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NH2NO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 120, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-645, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 121, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1200000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 122, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 123, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(1817, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 124, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 125, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-1152, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 126, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 127, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -H2NNHO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 128, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1599, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 129, - reactant1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -N2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - product2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(2125, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 130, - reactant1 = -""" -N2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - product1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(4e+44, 's^-1'), n=-9.85, Ea=(71313, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 131, - reactant1 = -""" -N2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (960000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (4836, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 132, - reactant1 = -""" -N2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (670000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (2850, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 133, - reactant1 = -""" -N2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(4800000.0, 'cm^3/(mol*s)'), n=2, Ea=(-645, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 134, - reactant1 = -""" -N2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3300000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (5322, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 135, - reactant1 = -""" -N2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3700000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (1628, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 136, - reactant1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - reactant2 = -""" -C(T) -1 C 4T -""", - product1 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - product2 = -""" -N -1 N 3Q -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (17000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 137, - reactant1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - reactant2 = -""" -C(T) -1 C 4T -""", - product1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (11000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 138, - reactant1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - reactant2 = -""" -HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} -""", - product1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (46000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (695, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 139, - reactant1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - reactant2 = -""" -HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (14000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (695, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 140, - reactant1 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (130000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (357, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 141, - reactant1 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3900000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (-238, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 142, - reactant1 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (5700000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (59954, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 143, - reactant1 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1.5e+16, 'cm^3/(mol*s)'), - n = -1.44, - Ea = (258, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 144, - reactant1 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (6.6e+16, 'cm^3/(mol*s)'), - n = -1.44, - Ea = (258, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 145, - reactant1 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -CH3O -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 1 {4,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (14000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 146, - reactant1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(0.013, 'cm^3/(mol*s)'), n=4.72, Ea=(36540, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 147, - reactant1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product1 = -""" -H -1 H 1 -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.6e+16, 'cm^3/(mol*s)'), n=0, Ea=(48654, 'cal/mol'), T0=(1, 'K')), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 148, - reactant1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (850000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (3078, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 149, - reactant1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (13000000.0, 'cm^3/(mol*s)'), - n = 1.88, - Ea = (-953, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 150, - reactant1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (450000000000.0, 'cm^3/(mol*s)'), - n = 0.72, - Ea = (655, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 151, - reactant1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -O -1 O 2T -""", - product2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - degeneracy = 1, -# reversible = True, - kinetics = Arrhenius( - A = (3500000000000000.0, 'cm^3/(mol*s)'), - n = -0.3, - Ea = (29252, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 152, - reactant1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (450000000000.0, 'cm^3/(mol*s)'), - n = 0.72, - Ea = (655, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 153, - reactant1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-1152, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 154, - reactant1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (8500000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (29570, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 155, - reactant1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (20000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (15887, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 156, - reactant1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (29252, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 157, - reactant1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (2.8e+24, 'cm^3/(mol*s)'), - n = -2.83, - Ea = (64879, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 158, - reactant1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - product1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(8.2e+25, 's^-1'), n=-4.94, Ea=(43769, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 159, - reactant1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (40000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 160, - reactant1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (480000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (1559, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 161, - reactant1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (330000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (487, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 162, - reactant1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2400000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 163, - reactant1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -CH3O -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 1 {4,S} -""", - product2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (20000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 164, - reactant1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - product2 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1600000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (2959, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 165, - reactant1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-1152, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 166, - reactant1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1599, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 167, - reactant1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product2 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1599, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 168, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - product1 = -""" -H -1 H 1 -""", - product2 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (2e+24, 'cm^3/(mol*s)'), - n = -2.84, - Ea = (58901, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 169, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (40000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 170, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (480000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (377, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 171, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (70000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 172, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2400000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 173, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (20000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 174, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - product2 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1600000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (2095, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 175, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -N2H3 -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 1 {3,S} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (6700000.0, 'cm^3/(mol*s)'), - n = 1.82, - Ea = (715, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 176, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (4.6e+19, 'cm^3/(mol*s)'), - n = -1.94, - Ea = (1926, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 177, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-1152, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 178, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -HONHO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,S} {5,S} -4 H 0 {3,S} -5 O 1 {3,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (40000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 179, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1599, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 180, - reactant1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1599, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 181, - reactant1 = -""" -HNOO -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (1.5e+36, 'cm^3/(mol*s)'), - n = -6.18, - Ea = (31119, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 182, - reactant1 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (2e+31, 'cm^3/(mol*s)'), - n = -4.56, - Ea = (51146, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 183, - reactant1 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (200000000.0, 'cm^3/(mol*s)'), - n = 1.55, - Ea = (6613, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 184, - reactant1 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (8100000.0, 'cm^3/(mol*s)'), - n = 1.89, - Ea = (3843, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 185, - reactant1 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (56000000000.0, 'cm^3/(mol*s)'), - n = 0.86, - Ea = (4965, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 186, - reactant1 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (3028, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 187, - reactant1 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - product2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-596, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 188, - reactant1 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(810000, 'cm^3/(mol*s)'), n=1.87, Ea=(5501, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 189, - reactant1 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(1916, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 190, - reactant1 = -""" -HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} -""", - product1 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(7.1e+27, 's^-1'), n=-5.4, Ea=(52507, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 191, - reactant1 = -""" -HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (240000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (4160, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 192, - reactant1 = -""" -HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (2363, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 193, - reactant1 = -""" -HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - product2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-794, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 194, - reactant1 = -""" -HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(810000, 'cm^3/(mol*s)'), n=1.87, Ea=(4836, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 195, - reactant1 = -""" -HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(874, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 196, - reactant1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product1 = -""" -HNC -1 H 0 0 {2,S} -2 N 0 0 {1,S} {3,T} -3 C 0 1 {2,T} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1.5e+23, 's^-1'), n=-4.2, Ea=(49428, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 197, - reactant1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3900000.0, 'cm^3/(mol*s)'), - n = 1.83, - Ea = (10287, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 198, - reactant1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(4400, 'cm^3/(mol*s)'), n=2.26, Ea=(6395, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 199, - reactant1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product1 = -""" -HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1100000.0, 'cm^3/(mol*s)'), - n = 2.03, - Ea = (13365, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 200, - reactant1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(160, 'cm^3/(mol*s)'), n=2.56, Ea=(8996, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 201, - reactant1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product1 = -""" -NCHOH -1 N 1 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 O 0 {2,S} {5,S} -5 H 0 {4,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1.7e+29, 'cm^3/(mol*s)'), - n = -6.31, - Ea = (5124, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 202, - reactant1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (540000000.0, 'cm^3/(mol*s)'), - n = 1.21, - Ea = (7487, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 203, - reactant1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (200000000.0, 'cm^3/(mol*s)'), - n = 1.47, - Ea = (7586, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 204, - reactant1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (42000000000.0, 'cm^3/(mol*s)'), - n = 0.4, - Ea = (20663, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 205, - reactant1 = -""" -O -1 O 2T -""", - reactant2 = -""" -HNC -1 H 0 0 {2,S} -2 N 0 0 {1,S} {3,T} -3 C 0 1 {2,T} -""", - product1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (4600000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (2184, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 206, - reactant1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -HNC -1 H 0 0 {2,S} -2 N 0 0 {1,S} {3,T} -3 C 0 1 {2,T} -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (28000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (3694, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 207, - reactant1 = -""" -HNC -1 H 0 0 {2,S} -2 N 0 0 {1,S} {3,T} -3 C 0 1 {2,T} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1500000000000.0, 'cm^3/(mol*s)'), - n = 0.01, - Ea = (4111, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 208, - reactant1 = -""" -HNC -1 H 0 0 {2,S} -2 N 0 0 {1,S} {3,T} -3 C 0 1 {2,T} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product2 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1.6e+19, 'cm^3/(mol*s)'), - n = -2.25, - Ea = (1777, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 209, - reactant1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - reactant2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (360000000.0, 'cm^3/(mol*s)'), - n = 1.55, - Ea = (2999, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 210, - reactant1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - reactant2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (7800000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (7447, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 211, - reactant1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - product2 = -""" -N -1 N 3Q -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (77000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 212, - reactant1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (10000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 213, - reactant1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (40000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 214, - reactant1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - reactant2 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product1 = -""" -NCCN -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (15000000.0, 'cm^3/(mol*s)'), - n = 1.71, - Ea = (1529, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 215, - reactant1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - reactant2 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - product1 = -""" -NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (420000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (7169, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 216, - reactant1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - reactant2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - product1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (6200000000000000.0, 'cm^3/(mol*s)'), - n = -0.75, - Ea = (348, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 217, - reactant1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - reactant2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.64, Ea=(-159, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 218, - reactant1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - reactant2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (9200000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (-357, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 219, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1.3e+29, 's^-1'), n=-6.03, Ea=(29878, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 220, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 221, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1609, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 222, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1609, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 223, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (5958, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 224, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (810000, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (-1112, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 225, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2.1e+17, 'cm^3/(mol*s)'), - n = -1.68, - Ea = (318, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 226, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -N -1 N 3Q -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -CH2(T) -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (60000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (397, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 227, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (240000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 228, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-1152, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 229, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 230, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (60000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 231, - reactant1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (20000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 232, - reactant1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(7.7e+25, 's^-1'), n=-5.2, Ea=(21974, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 233, - reactant1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (20000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 234, - reactant1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (240000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 235, - reactant1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (70000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 236, - reactant1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 237, - reactant1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1200000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 238, - reactant1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (-1112, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 239, - reactant1 = -""" -HCNN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 N 1 {3,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -H -1 H 1 -""", - product2 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - product3 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (4000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 240, - reactant1 = -""" -HCNN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 N 1 {3,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -""", - product2 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (4000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 241, - reactant1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (240000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (7318, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 242, - reactant1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (4627, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 243, - reactant1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 244, - reactant1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(7119, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 245, - reactant1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(4438, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 246, - reactant1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (300000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (6126, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 247, - reactant1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (220000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (5402, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 248, - reactant1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(2400000.0, 'cm^3/(mol*s)'), n=2, Ea=(457, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 249, - reactant1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(530000, 'cm^3/(mol*s)'), n=1.87, Ea=(9681, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 250, - reactant1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -HCNH -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (6087, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 251, - reactant1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1700000.0, 'cm^3/(mol*s)'), n=2.08, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 252, - reactant1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1.6e+36, 's^-1'), n=-7.92, Ea=(36322, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 253, - reactant1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (720000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 254, - reactant1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (500000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 255, - reactant1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3600000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 256, - reactant1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2400000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (-1112, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 257, - reactant1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1.1e+45, 's^-1'), n=-10.24, Ea=(47790, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 258, - reactant1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1e+22, 'cm^3/(mol*s)'), n=-3.09, Ea=(6752, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 259, - reactant1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} -""", - product3 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (6e+18, 'cm^3/(mol*s)'), - n = -1.59, - Ea = (30175, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 260, - reactant1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (400000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 261, - reactant1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (70000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 262, - reactant1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (330000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 263, - reactant1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -CH2OH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (40000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 264, - reactant1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2400000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 265, - reactant1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -C2H5 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} -""", - product2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (20000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (2701, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 266, - reactant1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -H2CNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1600000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (-626, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 267, - reactant1 = -""" -CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (560000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (5461, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 268, - reactant1 = -""" -CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (400000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (5193, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 269, - reactant1 = -""" -CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(3600000.0, 'cm^3/(mol*s)'), n=2, Ea=(238, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 270, - reactant1 = -""" -CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1500000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (9165, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 271, - reactant1 = -""" -CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (5491, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 272, - reactant1 = -""" -CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (480000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (9701, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 273, - reactant1 = -""" -CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (330000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (6345, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 274, - reactant1 = -""" -CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(2400000.0, 'cm^3/(mol*s)'), n=2, Ea=(447, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 275, - reactant1 = -""" -CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1600000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (8837, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 276, - reactant1 = -""" -CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (7139, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 277, - reactant1 = -""" -NCCN -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - product1 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (1.6e+34, 'cm^3/(mol*s)'), - n = -4.32, - Ea = (130005, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 278, - reactant1 = -""" -NCCN -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (140000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (7944, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 279, - reactant1 = -""" -NCCN -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product2 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (4600000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (8877, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 280, - reactant1 = -""" -NCCN -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - product2 = -""" -CN -1 C 1 {2,T} -2 N 0 {1,T} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (18985, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 281, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - product2 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (7.8e+17, 'cm^3/(mol*s)'), - n = -1.73, - Ea = (765, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 282, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product1 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (6.2e+17, 'cm^3/(mol*s)'), - n = -1.73, - Ea = (765, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 283, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product1 = -""" -N -1 N 3Q -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (330000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (54016, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 284, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(760, 'cm^3/(mol*s)'), n=3, Ea=(3972, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 285, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (42000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 286, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -N -1 N 3Q -""", - product2 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (8000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (2502, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 287, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (52000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 288, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -N -1 N 3Q -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (33000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 289, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(78000, 'cm^3/(mol*s)'), n=2.27, Ea=(-993, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 290, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HON(T) -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 2T {2,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (5300000000000.0, 'cm^3/(mol*s)'), - n = -0.07, - Ea = (5124, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 291, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -H -1 H 1 -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - product3 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (8300000000000.0, 'cm^3/(mol*s)'), - n = -0.05, - Ea = (18032, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 292, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - product1 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - product2 = -""" -N2O -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2300000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (-874, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 293, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - product1 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product3 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (210000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (-874, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 294, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (9800000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (8122, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 295, - reactant1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - reactant2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(28000, 'cm^3/(mol*s)'), n=2.48, Ea=(983, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 296, - reactant1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(2e+30, 's^-1'), n=-6.03, Ea=(60698, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 297, - reactant1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2100000000000000.0, 'cm^3/(mol*s)'), - n = -0.69, - Ea = (2850, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 298, - reactant1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (270000000000.0, 'cm^3/(mol*s)'), - n = 0.18, - Ea = (2115, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 299, - reactant1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000000000.0, 'cm^3/(mol*s)'), - n = -0.75, - Ea = (2889, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 300, - reactant1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (140000000000.0, 'cm^3/(mol*s)'), - n = -0.19, - Ea = (2482, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 301, - reactant1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (70000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 302, - reactant1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HCOH -1 H 0 {2,S} -2 C 2S {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (40000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 303, - reactant1 = -""" -HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (20000000000000.0, 'cm^3/(mol*s)'), - n = -0.04, - Ea = (2135, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 304, - reactant1 = -""" -HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (310000000.0, 'cm^3/(mol*s)'), - n = 0.84, - Ea = (1916, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 305, - reactant1 = -""" -HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (120000000.0, 'cm^3/(mol*s)'), - n = 0.61, - Ea = (2075, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 306, - reactant1 = -""" -HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (240000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (6613, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 307, - reactant1 = -""" -HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (4131, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 308, - reactant1 = -""" -HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - product2 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-248, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 309, - reactant1 = -""" -HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - product2 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(6613, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 310, - reactant1 = -""" -HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (36443, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 311, - reactant1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.3e+16, 'cm^3/(mol*s)'), n=0, Ea=(84320, 'cal/mol'), T0=(1, 'K')), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 312, - reactant1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(36000, 'cm^3/(mol*s)'), n=2.49, Ea=(2343, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 313, - reactant1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2S {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1700000.0, 'cm^3/(mol*s)'), n=2.08, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 314, - reactant1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NH(T) -1 N 2T {2,S} -2 H 0 {1,S} -""", - product2 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1700000.0, 'cm^3/(mol*s)'), n=2.08, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 315, - reactant1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (63000000000.0, 'cm^3/(mol*s)'), - n = -0.06, - Ea = (11637, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 316, - reactant1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (52000000000.0, 'cm^3/(mol*s)'), - n = -0.03, - Ea = (17555, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 317, - reactant1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=2.4, Ea=(9910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 318, - reactant1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3100000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (6454, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - - -entry( - index = 319, - reactant1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (9929, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 320, - reactant1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -NCO -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 O 1 {1,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (8936, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 321, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - product1 = -""" -HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(6.9e+41, 's^-1'), n=-9.3, Ea=(51673, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 322, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1200000000000000.0, 'cm^3/(mol*s)'), - n = -1.01, - Ea = (20117, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 323, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (40000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 324, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (480000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 325, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (70000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 326, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (330000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 327, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -CH2OH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (40000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 328, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2400000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 329, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -C2H5 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 330, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1600000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (-1112, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 331, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 332, - reactant1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-1152, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 333, - reactant1 = -""" -CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (440000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (377, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 334, - reactant1 = -""" -CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (330000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (3614, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 335, - reactant1 = -""" -CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (3600000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 336, - reactant1 = -""" -CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(790000, 'cm^3/(mol*s)'), n=1.87, Ea=(5412, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 337, - reactant1 = -""" -CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (1072, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 338, - reactant1 = -""" -CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (18000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (2780, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 339, - reactant1 = -""" -CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1700000.0, 'cm^3/(mol*s)'), n=2.08, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 340, - reactant1 = -""" -CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2500000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (993, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 341, - reactant1 = -""" -HON(S) -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 2S {2,S} -""", - product1 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius( - A = (5.1e+19, 'cm^3/(mol*s)'), - n = -1.73, - Ea = (16036, 'cal/mol'), - T0 = (1, 'K'), - ), - efficiencies = {}, - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 342, - reactant1 = -""" -HON(S) -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 2S {2,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (20000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 343, - reactant1 = -""" -HON(S) -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 2S {2,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NH(S) -1 N 2S {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (20000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 344, - reactant1 = -""" -HON(S) -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 2S {2,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -NO -1 N 1 {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (70000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 345, - reactant1 = -""" -HON(S) -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 2S {2,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (40000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 346, - reactant1 = -""" -HON(S) -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 2S {2,S} -""", - reactant2 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - product1 = -""" -HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1000000000000.0, 'cm^3/(mol*s)'), - n = 0, - Ea = (4965, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 347, - reactant1 = -""" -HCOH -1 H 0 {2,S} -2 C 2S {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - product1 = -""" -CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(3.5e+17, 's^-1'), n=-2.86, Ea=(8877, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 348, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (480000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (6246, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 349, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (240000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (5064, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 350, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (330000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (3863, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 351, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (170000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (3009, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 352, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(2400000.0, 'cm^3/(mol*s)'), n=2, Ea=(-328, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 353, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(1200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-596, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 354, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1600000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (6345, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 355, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(5491, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 356, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (3227, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 357, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(1887, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 358, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -HNOH -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - product2 = -""" -H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(9552, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 359, - reactant1 = -""" -NH2OH -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -NH2O -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 1 {1,S} -""", - product2 = -""" -H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.69, Ea=(6414, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 360, - reactant1 = -""" -NH2NO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - product1 = -""" -N2 -1 N 0 {2,T} -2 N 0 {1,T} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(4.1e+33, 's^-1'), n=-7.18, Ea=(35150, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 361, - reactant1 = -""" -NH2NO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HNNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 O 1 {3,S} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (480000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (7407, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 362, - reactant1 = -""" -NH2NO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HNNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 O 1 {3,S} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (330000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (4697, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 363, - reactant1 = -""" -NH2NO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HNNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 O 1 {3,S} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(2400000.0, 'cm^3/(mol*s)'), n=2, Ea=(-70, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 364, - reactant1 = -""" -NH2NO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -HNNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 O 1 {3,S} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1600000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (7179, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 365, - reactant1 = -""" -NH2NO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -HNNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 O 1 {3,S} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (4538, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 366, - reactant1 = -""" -NH2NO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -HNNO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 O 1 {3,S} -""", - product2 = -""" -H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(12620, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 367, - reactant1 = -""" -H2NNHO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} -""", - product1 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -HNO -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(2.7e+39, 's^-1'), n=-8.74, Ea=(41594, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 368, - reactant1 = -""" -H2NNHO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -HNNHO -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 N 0 {2,S} {4,S} {5,D} -4 H 0 {3,S} -5 O 0 {3,D} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (480000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 369, - reactant1 = -""" -H2NNHO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -HNNHO -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 N 0 {2,S} {4,S} {5,D} -4 H 0 {3,S} -5 O 0 {3,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (330000000.0, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-894, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 370, - reactant1 = -""" -H2NNHO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HNNHO -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 N 0 {2,S} {4,S} {5,D} -4 H 0 {3,S} -5 O 0 {3,D} -""", - product2 = -""" -H2O -1 H 0 {3,S} -2 H 0 {3,S} -3 O 0 {1,S} {2,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (2400000.0, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1192, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 371, - reactant1 = -""" -H2NNHO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} -""", - reactant2 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product1 = -""" -HNNHO -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 N 0 {2,S} {4,S} {5,D} -4 H 0 {3,S} -5 O 0 {3,D} -""", - product2 = -""" -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1600000.0, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (377, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 372, - reactant1 = -""" -H2NNHO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} -""", - reactant2 = -""" -NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product1 = -""" -HNNHO -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 N 0 {2,S} {4,S} {5,D} -4 H 0 {3,S} -5 O 0 {3,D} -""", - product2 = -""" -NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius( - A = (1800000.0, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-1152, 'cal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - -entry( - index = 373, - reactant1 = -""" -H2NNHO -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} -""", - reactant2 = -""" -HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -""", - product1 = -""" -HNNHO -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 N 0 {2,S} {4,S} {5,D} -4 H 0 {3,S} -5 O 0 {3,D} -""", - product2 = -""" -H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} -""", - degeneracy = 1, - reversible = True, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1599, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli"), - ], -) - diff --git a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli.py b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli.py new file mode 100644 index 0000000000..efaa2f7e7c --- /dev/null +++ b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli.py @@ -0,0 +1,16441 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Nitrogen_Dean_and_Bozelli" +shortDesc = u"" +longDesc = u""" +Anthony M. Dean and Joseph W. Bozzelli +Combustion Chemistry of Nitrogen +in Gas-Phase Combustion Chemistry, 2000, pp 125-341 +""" +entry( + index = 1, + reactant1 = +""" +O +1 O 2T 2 +""", + reactant2 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product1 = +""" +N +1 N 3Q 1 +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (200000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (76774, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 2, + reactant1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +N +1 N 3Q 1 +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1400000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (148345, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 3, + reactant1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (570000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (56061, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 4, + reactant1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1400000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (10803, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 5, + reactant1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (29000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (23135, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 6, + reactant1 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3.6e+16, 'cm^3/(mol*s)'), n=0, Ea=(93733, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 7, + reactant1 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (540000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (9910, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 8, + reactant1 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (50000000.0, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (953, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 9, + reactant1 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (9400000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (6454, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 10, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NH(S) +1 N 2S 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (480000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (7934, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 11, + reactant1 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2200000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (-477, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 12, + reactant1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HNNO +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+24, 'cm^3/(mol*s)'), + n = -4.46, + Ea = (10700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+25, 'cm^3/(mol*s)'), + n = -4.48, + Ea = (10769, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+26, 'cm^3/(mol*s)'), + n = -4.58, + Ea = (11226, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 13, + reactant1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (220000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (16741, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 14, + reactant1 = +""" +H +1 H 1 0 +""", + reactant2 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + product1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.5e+20, 'cm^3/(mol*s)'), + n = -1.26, + Ea = (35349, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 15, + reactant1 = +""" +H +1 H 1 0 +""", + reactant2 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+19, 'cm^3/(mol*s)'), + n = -1.26, + Ea = (47065, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 16, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+17, 'cm^3/(mol*s)'), + n = -1.49, + Ea = (1311, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 18, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000000000000.0, 'cm^3/(mol*s)'), + n = -0.2, + Ea = (12193, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 19, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +HNOO +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(3.5e+23, 'cm^3/(mol*s)'), n=-5, Ea=(2275, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.7e+24, 'cm^3/(mol*s)'), n=-5, Ea=(2295, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5.4e+25, 'cm^3/(mol*s)'), + n = -5.05, + Ea = (2454, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 20, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (76000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (1529, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 21, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +H +1 H 1 0 +""", + product2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (23000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (2482, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 22, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (460000, 'cm^3/(mol*s)'), + n = 2, + Ea = (6494, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 23, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (250000000000.0, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (29570, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 24, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (62000000.0, 'cm^3/(mol*s)'), + n = 1.23, + Ea = (35081, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 25, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (25000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 26, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 27, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (46000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 28, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (7000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 29, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.8e+32, 'cm^3/(mol*s)'), + n = -6.91, + Ea = (4113, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3.9e+33, 'cm^3/(mol*s)'), n=-7, Ea=(4440, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5.6e+34, 'cm^3/(mol*s)'), + n = -7.02, + Ea = (5365, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 30, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NH(S) +1 N 2S 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (50, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 31, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +N2H4 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2e+46, 'cm^3/(mol*s)'), + n = -10.93, + Ea = (9994, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+48, 'cm^3/(mol*s)'), + n = -11.3, + Ea = (11882, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+49, 'cm^3/(mol*s)'), + n = -11.18, + Ea = (13988, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 32, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.4e+20, 'cm^3/(mol*s)'), + n = -2.91, + Ea = (2136, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+21, 'cm^3/(mol*s)'), + n = -3.08, + Ea = (3368, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+19, 'cm^3/(mol*s)'), + n = -2.54, + Ea = (4182, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 33, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (920000000000.0, 'cm^3/(mol*s)'), + n = -0.01, + Ea = (10014, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1200000000000.0, 'cm^3/(mol*s)'), + n = -0.03, + Ea = (10084, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4700000000000.0, 'cm^3/(mol*s)'), + n = -0.2, + Ea = (10620, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 34, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product2 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (50000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (9929, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 35, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (4700000000000.0, 'cm^3/(mol*s)'), + n = -0.25, + Ea = (-1201, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 36, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (35000000000.0, 'cm^3/(mol*s)'), + n = 0.34, + Ea = (-765, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 37, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +NH2NO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.9e+30, 'cm^3/(mol*s)'), + n = -6.67, + Ea = (3497, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+31, 'cm^3/(mol*s)'), + n = -6.75, + Ea = (3725, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+33, 'cm^3/(mol*s)'), + n = -6.92, + Ea = (4609, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 38, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + reactant3 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product1 = +""" +CH3NO +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +""", + product2 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (10000000000000.0, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 39, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +CH3NO +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+35, 'cm^3/(mol*s)'), + n = -8.25, + Ea = (4808, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1e+37, 'cm^3/(mol*s)'), n=-8.38, Ea=(5225, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.6e+41, 'cm^3/(mol*s)'), + n = -9.39, + Ea = (8266, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 40, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2200000000.0, 'cm^3/(mol*s)'), + n = 0.75, + Ea = (11717, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 41, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (490000000.0, 'cm^3/(mol*s)'), + n = 0.46, + Ea = (12392, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 42, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +N +1 N 3Q 1 +""", + product1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (610000000000000.0, 'cm^3/(mol*s)'), + n = -0.31, + Ea = (288, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 43, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +N +1 N 3Q 1 +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (3700000000000.0, 'cm^3/(mol*s)'), + n = 0.15, + Ea = (-89, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 44, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +N +1 N 3Q 1 +""", + product1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (120000000000.0, 'cm^3/(mol*s)'), + n = 0.52, + Ea = (-367, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 45, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +CH3NH2 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+54, 'cm^3/(mol*s)'), + n = -12.72, + Ea = (15607, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+52, 'cm^3/(mol*s)'), + n = -11.99, + Ea = (16790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+47, 'cm^3/(mol*s)'), + n = -10.15, + Ea = (15687, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 46, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (11000000000000.0, 'cm^3/(mol*s)'), + n = -0.13, + Ea = (9905, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (140000000000000.0, 'cm^3/(mol*s)'), + n = -0.43, + Ea = (11107, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7400000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (12071, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 47, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (12000000000000.0, 'cm^3/(mol*s)'), + n = -0.15, + Ea = (16144, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (44000000000000.0, 'cm^3/(mol*s)'), + n = -0.31, + Ea = (16641, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (140000000000000.0, 'cm^3/(mol*s)'), + n = -0.42, + Ea = (17863, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 48, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (210000000000.0, 'cm^3/(mol*s)'), + n = -0.1, + Ea = (19095, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (480000000000.0, 'cm^3/(mol*s)'), + n = -0.2, + Ea = (19403, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2900000000000.0, 'cm^3/(mol*s)'), + n = -0.4, + Ea = (20506, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 49, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + product2 = +""" +NH(S) +1 N 2S 1 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (9205, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 50, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +CH2(T) +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1600000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (7566, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 51, + reactant1 = +""" +CH2(T) +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product1 = +""" +CH2NN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 0 0 {1,D} {5,D} +5 N 0 2 {4,D} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.3e+30, 'cm^3/(mol*s)'), + n = -7.01, + Ea = (19740, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+32, 'cm^3/(mol*s)'), + n = -7.07, + Ea = (19969, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+33, 'cm^3/(mol*s)'), + n = -7.18, + Ea = (20863.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 52, + reactant1 = +""" +CH2(T) +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (10000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (73954, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 53, + reactant1 = +""" +CH2(T) +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (38000000000000.0, 'cm^3/(mol*s)'), + n = -0.36, + Ea = (576, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 54, + reactant1 = +""" +CH2(T) +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (290000000000000.0, 'cm^3/(mol*s)'), + n = -0.69, + Ea = (755, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 55, + reactant1 = +""" +CH2(T) +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+17, 'cm^3/(mol*s)'), + n = -1.38, + Ea = (1271, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 56, + reactant1 = +""" +CH2(T) +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+16, 'cm^3/(mol*s)'), + n = -1.43, + Ea = (1331, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 57, + reactant1 = +""" +CH2(T) +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (81000000.0, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (4111, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 58, + reactant1 = +""" +CH +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product1 = +""" +HCNN +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 N 1 2 {2,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.3e+27, 'cm^3/(mol*s)'), + n = -5.78, + Ea = (2444, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+28, 'cm^3/(mol*s)'), + n = -5.84, + Ea = (2623, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+30, 'cm^3/(mol*s)'), + n = -6.02, + Ea = (3447.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 59, + reactant1 = +""" +CH +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +N +1 N 3Q 1 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (4400000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (21964, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 60, + reactant1 = +""" +CH +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (53000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 61, + reactant1 = +""" +CH +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +H +1 H 1 0 +""", + product2 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (20000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 62, + reactant1 = +""" +CH +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +N +1 N 3Q 1 +""", + product2 = +""" +HCO +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (29000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 63, + reactant1 = +""" +CH +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (5500000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 64, + reactant1 = +""" +CH +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (3300000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 65, + reactant1 = +""" +N +1 N 3Q 1 +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (9000000000.0, 'cm^3/(mol*s)'), + n = 1, + Ea = (6494, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 66, + reactant1 = +""" +N +1 N 3Q 1 +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (6400000000000.0, 'cm^3/(mol*s)'), + n = 0.1, + Ea = (21249, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 67, + reactant1 = +""" +N +1 N 3Q 1 +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (110000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (1122, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 68, + reactant1 = +""" +CH +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +N +1 N 3Q 1 +""", + product1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000000000000.0, 'cm^3/(mol*s)'), + n = -0.09, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 69, + reactant1 = +""" +CH2(T) +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +N +1 N 3Q 1 +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (50000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 70, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +N +1 N 3Q 1 +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (15000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 71, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +N +1 N 3Q 1 +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +H +1 H 1 0 +""", + product3 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (71000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 72, + reactant1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + reactant2 = +""" +N +1 N 3Q 1 +""", + product1 = +""" +C(T) +1 C 4T 0 +""", + product2 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (24000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (-556, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 73, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +H +1 H 1 0 +""", + product3 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (51000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 74, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1500000000000000.0, 'cm^3/(mol*s)'), + n = -0.5, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 75, + reactant1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product2 = +""" +N +1 N 3Q 1 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (2443, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 76, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (20000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 77, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +N +1 N 3Q 1 +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-487, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 78, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +N +1 N 3Q 1 +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (35000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (1728, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 79, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (60000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 81, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (40000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 82, + reactant1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + product2 = +""" +N +1 N 3Q 1 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (5848, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 83, + reactant1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1200000000000.0, 'cm^3/(mol*s)'), + n = -0.34, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 84, + reactant1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (290000000000.0, 'cm^3/(mol*s)'), + n = -0.34, + Ea = (2453, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 85, + reactant1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (240000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (496, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 86, + reactant1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+22, 'cm^3/(mol*s)'), + n = -2.88, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 87, + reactant1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+16, 'cm^3/(mol*s)'), + n = -1.23, + Ea = (-1599, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 88, + reactant1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (1698, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 89, + reactant1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +H2O2 +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 90, + reactant1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +HNNO +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (24000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (70211, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 91, + reactant1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (70717, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 92, + reactant1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(5.6e+36, '1/s'), n=-7.75, Ea=(70250.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+40, '1/s'), n=-8.41, Ea=(73390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.1e+41, '1/s'), n=-8.42, Ea=(76043, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.6e+37, '1/s'), n=-7.94, Ea=(70757, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+40, '1/s'), n=-8.53, Ea=(72923, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+44, '1/s'), n=-9.22, Ea=(77076, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 93, + reactant1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(9.2e+38, '1/s'), n=-9.01, Ea=(67726, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+41, '1/s'), n=-9.38, Ea=(68452, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+45, '1/s'), n=-10.13, Ea=(70757, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 94, + reactant1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (480000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (496, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 95, + reactant1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (330000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 96, + reactant1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 97, + reactant1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product2 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (1969, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 98, + reactant1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1600000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 99, + reactant1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (11915, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 100, + reactant1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + product2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (4000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (51762, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 101, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(5.9e+32, '1/s'), n=-6.99, Ea=(51791.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.6e+35, '1/s'), n=-5.57, Ea=(54841.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5e+36, 'cm^3/(mol*s)'), + n = -7.43, + Ea = (57296, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(7.2e+28, '1/s'), n=-7.77, Ea=(50757.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.2e+31, '1/s'), n=-6.22, Ea=(52318, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5.1e+33, 'cm^3/(mol*s)'), + n = -6.52, + Ea = (54215.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 102, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1500000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (5958, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 103, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (18000000000.0, 'cm^3/(mol*s)'), + n = 0.97, + Ea = (4468, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 104, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (480000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 105, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (3200000000.0, 'cm^3/(mol*s)'), + n = 1.03, + Ea = (2701, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 106, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (330000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 107, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NH2NO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 108, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 109, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +H2CNNH2 +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (830000, 'cm^3/(mol*s)'), + n = 1.93, + Ea = (6494, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 110, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +CH3NNH +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (830000, 'cm^3/(mol*s)'), + n = 1.93, + Ea = (6494, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 111, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + product2 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1600000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (129, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 112, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +HNNNH2 +1 H 0 0 {2,S} +2 N 0 1 {1,S} {3,D} +3 N 0 1 {2,D} {4,S} +4 N 0 1 {3,S} {5,S} {6,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (7900000.0, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (-1331, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 113, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product2 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 114, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +NH2NO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (660000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (7050, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 115, + reactant1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +NNH +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H2O2 +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1599, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 116, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(2.3e+43, 's^-1'), n=-9.55, Ea=(64471, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.6e+47, 's^-1'), n=-10.38, Ea=(69012, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+45, 's^-1'), n=-9.39, Ea=(70144, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 117, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (240000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 118, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (30000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 119, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NH2NO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (30000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 120, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-645, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 121, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 122, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (30000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 123, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (1817, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 124, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (30000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 125, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 126, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (30000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 127, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +H2NNHO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (30000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 128, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +N2H2 +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H2O2 +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1599, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 129, + reactant1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +N2H4 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + product2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (2125, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 130, + reactant1 = +""" +N2H4 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + product1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(4e+44, 's^-1'), n=-9.85, Ea=(71357, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.3e+39, 's^-1'), n=-8.35, Ea=(69310, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+39, 's^-1'), n=-8.19, Ea=(69668, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 131, + reactant1 = +""" +N2H4 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (960000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (4836, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 132, + reactant1 = +""" +N2H4 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (670000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (2850, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 133, + reactant1 = +""" +N2H4 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (4800000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-645, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 134, + reactant1 = +""" +N2H4 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (3300000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (5322, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 135, + reactant1 = +""" +N2H4 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (3700000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (1628, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 136, + reactant1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + reactant2 = +""" +C(T) +1 C 4T 0 +""", + product1 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + product2 = +""" +N +1 N 3Q 1 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (17000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 137, + reactant1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + reactant2 = +""" +C(T) +1 C 4T 0 +""", + product1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (11000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 138, + reactant1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + reactant2 = +""" +HCCO +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + product1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (46000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (695, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 139, + reactant1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + reactant2 = +""" +HCCO +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +CO2 +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (14000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (695, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 140, + reactant1 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (130000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (357, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 141, + reactant1 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (3900000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (-238, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 142, + reactant1 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (5700000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (59954, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 143, + reactant1 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+16, 'cm^3/(mol*s)'), + n = -1.44, + Ea = (258, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 144, + reactant1 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.6e+16, 'cm^3/(mol*s)'), + n = -1.44, + Ea = (258, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 145, + reactant1 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +CH3O +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (14000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 146, + reactant1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.013, 'cm^3/(mol*s)'), + n = 4.72, + Ea = (36540, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 147, + reactant1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product1 = +""" +H +1 H 1 0 +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.6e+16, 'cm^3/(mol*s)'), n=0, Ea=(48654, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 148, + reactant1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (850000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (3078, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 149, + reactant1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (13000000.0, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (-953, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 150, + reactant1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (450000000000.0, 'cm^3/(mol*s)'), + n = 0.72, + Ea = (655, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 152, + reactant1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (450000000000.0, 'cm^3/(mol*s)'), + n = 0.72, + Ea = (655, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 153, + reactant1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 154, + reactant1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (8500000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (29570, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 155, + reactant1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (20000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (15887, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 156, + reactant1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (29252, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 157, + reactant1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (2.8e+24, 'cm^3/(mol*s)'), + n = -2.83, + Ea = (64879, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 158, + reactant1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + product1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(8.2e+25, 's^-1'), n=-4.94, Ea=(43796, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+27, 's^-1'), n=-4.99, Ea=(43984, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+28, 's^-1'), n=-5.06, Ea=(44769, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 159, + reactant1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (40000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 160, + reactant1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (480000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (1559, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 161, + reactant1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (330000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (487, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 162, + reactant1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 163, + reactant1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +CH3O +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} +""", + product2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (20000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 164, + reactant1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + product2 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1600000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (2959, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 165, + reactant1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 166, + reactant1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H2O2 +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1599, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 167, + reactant1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product2 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1599, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 168, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product1 = +""" +H +1 H 1 0 +""", + product2 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (2e+24, 'cm^3/(mol*s)'), + n = -2.84, + Ea = (58901, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 169, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (40000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 170, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (480000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (377, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 171, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (70000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 172, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 173, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (20000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 174, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + product2 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1600000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (2095, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 175, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +N2H3 +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (6700000.0, 'cm^3/(mol*s)'), + n = 1.82, + Ea = (715, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 176, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +H2NN +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.6e+19, 'cm^3/(mol*s)'), + n = -1.94, + Ea = (1926, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 177, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 178, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +HONHO +1 H 0 0 {2,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {4,S} {5,S} +4 H 0 0 {3,S} +5 O 1 2 {3,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (40000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 179, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H2O2 +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1599, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 180, + reactant1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1599, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 181, + reactant1 = +""" +HNOO +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.5e+36, 'cm^3/(mol*s)'), + n = -6.18, + Ea = (31119, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 182, + reactant1 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (2e+31, 'cm^3/(mol*s)'), + n = -4.56, + Ea = (51146, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 183, + reactant1 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (200000000.0, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (6613, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 184, + reactant1 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (8100000.0, 'cm^3/(mol*s)'), + n = 1.89, + Ea = (3843, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 185, + reactant1 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (56000000000.0, 'cm^3/(mol*s)'), + n = 0.86, + Ea = (4965, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 186, + reactant1 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (3028, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 187, + reactant1 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-596, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 188, + reactant1 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (810000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (5501, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 189, + reactant1 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (1916, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 190, + reactant1 = +""" +HNO2 +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} +""", + product1 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(7.1e+27, 's^-1'), n=-5.4, Ea=(52539, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+29, 's^-1'), n=-5.47, Ea=(52817, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+30, 's^-1'), n=-5.5, Ea=(53691, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 191, + reactant1 = +""" +HNO2 +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (240000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (4160, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 192, + reactant1 = +""" +HNO2 +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (2363, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 193, + reactant1 = +""" +HNO2 +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-794, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 194, + reactant1 = +""" +HNO2 +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (810000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (4836, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 195, + reactant1 = +""" +HNO2 +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (874, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 196, + reactant1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product1 = +""" +HNC +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.5e+23, 's^-1'), n=-4.2, Ea=(49459, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+24, 's^-1'), n=-4.23, Ea=(49578, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.3e+25, 's^-1'), n=-4.34, Ea=(50194, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 198, + reactant1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (4400, 'cm^3/(mol*s)'), + n = 2.26, + Ea = (6395, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 199, + reactant1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product1 = +""" +HOCN +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1100000.0, 'cm^3/(mol*s)'), + n = 2.03, + Ea = (13365, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 200, + reactant1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (160, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (8996, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 201, + reactant1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product1 = +""" +NCHOH +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 N 1 1 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.7e+29, 'cm^3/(mol*s)'), + n = -6.31, + Ea = (5127, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+30, 'cm^3/(mol*s)'), + n = -6.37, + Ea = (5345, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+32, 'cm^3/(mol*s)'), + n = -6.53, + Ea = (6239, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 202, + reactant1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (540000000.0, 'cm^3/(mol*s)'), + n = 1.21, + Ea = (7487, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 203, + reactant1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (200000000.0, 'cm^3/(mol*s)'), + n = 1.47, + Ea = (7586, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 204, + reactant1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (42000000000.0, 'cm^3/(mol*s)'), + n = 0.4, + Ea = (20663, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 205, + reactant1 = +""" +O +1 O 2T 2 +""", + reactant2 = +""" +HNC +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} +""", + product1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (4600000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (2184, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 206, + reactant1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + reactant2 = +""" +HNC +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (28000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (3694, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 207, + reactant1 = +""" +HNC +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1500000000000.0, 'cm^3/(mol*s)'), + n = 0.01, + Ea = (4111, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 208, + reactant1 = +""" +HNC +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +CO2 +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+19, 'cm^3/(mol*s)'), + n = -2.25, + Ea = (1777, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 209, + reactant1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + reactant2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (360000000.0, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (2999, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 210, + reactant1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + reactant2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (7800000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (7447, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 211, + reactant1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + product2 = +""" +N +1 N 3Q 1 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (77000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 212, + reactant1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (10000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 213, + reactant1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (40000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 214, + reactant1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + reactant2 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product1 = +""" +NCCN +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 N 0 1 {1,T} +4 N 0 1 {2,T} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (15000000.0, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (1529, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 215, + reactant1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + reactant2 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + product1 = +""" +NCN +1 N 1 1 {2,D} +2 C 0 0 {1,D} {3,D} +3 N 1 1 {2,D} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (420000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (7169, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 216, + reactant1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + reactant2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + product1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (6200000000000000.0, 'cm^3/(mol*s)'), + n = -0.75, + Ea = (348, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 217, + reactant1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + reactant2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (120000, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (-159, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 218, + reactant1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + reactant2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (9200000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (-357, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 219, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.3e+29, 's^-1'), n=-6.03, Ea=(29896, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6e+31, 's^-1'), n=-6.46, Ea=(32111, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+29, 's^-1'), n=-5.46, Ea=(32549, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 220, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (30000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 221, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +H2O2 +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1609, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 222, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1609, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 223, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +CH2O +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (3000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (5958, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 224, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (810000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-1112, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 225, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.1e+17, 'cm^3/(mol*s)'), + n = -1.68, + Ea = (318, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+19, 'cm^3/(mol*s)'), + n = -2.18, + Ea = (2166, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.5e+21, 'cm^3/(mol*s)'), + n = -2.91, + Ea = (5633, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 226, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +N +1 N 3Q 1 +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +CH2(T) +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (60000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (397, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 227, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (240000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 228, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 229, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 230, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (60000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 231, + reactant1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (20000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 232, + reactant1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(7.7e+25, 's^-1'), n=-5.2, Ea=(21987, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.1e+28, 's^-1'), n=-5.69, Ea=(24272, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.2e+26, 's^-1'), n=-4.77, Ea=(24819, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 233, + reactant1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (20000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 234, + reactant1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (240000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 235, + reactant1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (70000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 236, + reactant1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 237, + reactant1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 238, + reactant1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-1112, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 239, + reactant1 = +""" +HCNN +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 N 1 2 {2,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +H +1 H 1 0 +""", + product2 = +""" +CO2 +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} +""", + product3 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (4000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 240, + reactant1 = +""" +HCNN +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 N 1 2 {2,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +HCO +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +""", + product2 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (4000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 241, + reactant1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (240000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (7318, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 242, + reactant1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (4627, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 243, + reactant1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-89, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 244, + reactant1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (7119, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 245, + reactant1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +H2CN +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (4438, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 246, + reactant1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (300000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (6126, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 247, + reactant1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (220000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (5402, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 248, + reactant1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (457, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 249, + reactant1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (530000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (9681, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 250, + reactant1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +HCNH +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (6087, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 251, + reactant1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +CH2O +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +""", + product2 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1700000.0, 'cm^3/(mol*s)'), + n = 2.08, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 252, + reactant1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.6e+36, 's^-1'), n=-7.92, Ea=(36344, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+42, 's^-1'), n=-9.24, Ea=(41341, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+44, 's^-1'), n=-9.51, Ea=(45246, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 253, + reactant1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (720000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 254, + reactant1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (500000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 255, + reactant1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (3600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 256, + reactant1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-1112, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 257, + reactant1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.1e+45, 's^-1'), n=-10.24, Ea=(47819, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+48, 's^-1'), n=-10.82, Ea=(52042, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.2e+46, 's^-1'), n=-9.95, Ea=(53532, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 258, + reactant1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+22, 'cm^3/(mol*s)'), + n = -3.09, + Ea = (6752, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 259, + reactant1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +CH2O +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +""", + product3 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+18, 'cm^3/(mol*s)'), + n = -1.59, + Ea = (30175, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 260, + reactant1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (400000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 261, + reactant1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +CH2O +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +""", + product2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (70000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 262, + reactant1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (330000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 263, + reactant1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +CH2OH +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (40000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 264, + reactant1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 265, + reactant1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +C2H5 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + product2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (20000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (2701, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 266, + reactant1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +H2CNH +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1600000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-626, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 267, + reactant1 = +""" +CH3NH2 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (560000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (5461, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 268, + reactant1 = +""" +CH3NH2 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (400000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (5193, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 269, + reactant1 = +""" +CH3NH2 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (3600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (238, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 270, + reactant1 = +""" +CH3NH2 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1500000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (9165, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 271, + reactant1 = +""" +CH3NH2 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (5491, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 272, + reactant1 = +""" +CH3NH2 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (480000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (9701, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 273, + reactant1 = +""" +CH3NH2 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (330000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (6345, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 274, + reactant1 = +""" +CH3NH2 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (447, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 275, + reactant1 = +""" +CH3NH2 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1600000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (8837, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 276, + reactant1 = +""" +CH3NH2 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +CH3NH +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (7139, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 277, + reactant1 = +""" +NCCN +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 N 0 1 {1,T} +4 N 0 1 {2,T} +""", + product1 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.6e+34, 'cm^3/(mol*s)'), + n = -4.32, + Ea = (130005, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 279, + reactant1 = +""" +NCCN +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 N 0 1 {1,T} +4 N 0 1 {2,T} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + product2 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (4600000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (8877, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 280, + reactant1 = +""" +NCCN +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 N 0 1 {1,T} +4 N 0 1 {2,T} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HOCN +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} +""", + product2 = +""" +CN +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (18985, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 281, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +CO2 +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} +""", + product2 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e+17, 'cm^3/(mol*s)'), + n = -1.73, + Ea = (765, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 282, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product1 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.2e+17, 'cm^3/(mol*s)'), + n = -1.73, + Ea = (765, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 283, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + product1 = +""" +N +1 N 3Q 1 +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (330000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (54016, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 284, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (760, 'cm^3/(mol*s)'), + n = 3, + Ea = (3972, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 285, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (42000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 286, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +N +1 N 3Q 1 +""", + product2 = +""" +CO2 +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (8000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (2502, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 287, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (52000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 288, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +N +1 N 3Q 1 +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (33000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 289, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (78000, 'cm^3/(mol*s)'), + n = 2.27, + Ea = (-993, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 290, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HON(T) +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 N 2T 1 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (5300000000000.0, 'cm^3/(mol*s)'), + n = -0.07, + Ea = (5124, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 291, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +H +1 H 1 0 +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + product3 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (8300000000000.0, 'cm^3/(mol*s)'), + n = -0.05, + Ea = (18032, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 292, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + product1 = +""" +CO2 +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} +""", + product2 = +""" +N2O +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2300000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (-874, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 293, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + product1 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product3 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (210000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (-874, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 294, + reactant1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + reactant2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (9800000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (8122, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 296, + reactant1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+30, 's^-1'), n=-6.03, Ea=(60736, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.2e+31, 's^-1'), n=-6.12, Ea=(61212, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.9e+31, 's^-1'), n=-5.85, Ea=(61938, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 297, + reactant1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2100000000000000.0, 'cm^3/(mol*s)'), + n = -0.69, + Ea = (2850, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 298, + reactant1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HCN +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (270000000000.0, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (2115, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 299, + reactant1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000000000000.0, 'cm^3/(mol*s)'), + n = -0.75, + Ea = (2889, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 300, + reactant1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HOCN +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (140000000000.0, 'cm^3/(mol*s)'), + n = -0.19, + Ea = (2482, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 301, + reactant1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HCO +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (70000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 302, + reactant1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HCOH +1 C 2S 0 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (40000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 304, + reactant1 = +""" +HOCN +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (310000000.0, 'cm^3/(mol*s)'), + n = 0.84, + Ea = (1916, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 305, + reactant1 = +""" +HOCN +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (120000000.0, 'cm^3/(mol*s)'), + n = 0.61, + Ea = (2075, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 306, + reactant1 = +""" +HOCN +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (240000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (6613, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 307, + reactant1 = +""" +HOCN +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (4131, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 308, + reactant1 = +""" +HOCN +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-248, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 309, + reactant1 = +""" +HOCN +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + product2 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (6613, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 310, + reactant1 = +""" +HOCN +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (36443, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 311, + reactant1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.3e+16, 'cm^3/(mol*s)'), n=0, Ea=(84320, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 312, + reactant1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (36000, 'cm^3/(mol*s)'), + n = 2.49, + Ea = (2343, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 313, + reactant1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1700000.0, 'cm^3/(mol*s)'), + n = 2.08, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 314, + reactant1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NH(T) +1 N 2T 1 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +CO2 +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1700000.0, 'cm^3/(mol*s)'), + n = 2.08, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 315, + reactant1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +CO2 +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (63000000000.0, 'cm^3/(mol*s)'), + n = -0.06, + Ea = (11637, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 316, + reactant1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (52000000000.0, 'cm^3/(mol*s)'), + n = -0.03, + Ea = (17555, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 320, + reactant1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +NCO +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (8936, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 321, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + product1 = +""" +HNCO +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(6.9e+41, 's^-1'), n=-9.3, Ea=(51704, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+42, 's^-1'), n=-9.11, Ea=(53840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+38, 's^-1'), n=-7.64, Ea=(53582, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 322, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +CH2O +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +""", + product2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1200000000000000.0, 'cm^3/(mol*s)'), + n = -1.01, + Ea = (20117, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 323, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (40000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 324, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (480000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 325, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +CH2O +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (70000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 326, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (330000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 327, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +CH2OH +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (40000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 328, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 329, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +C2H5 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (30000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 330, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1600000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-1112, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 331, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +CH2NH2 +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (30000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 332, + reactant1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +HCNO +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 333, + reactant1 = +""" +CH3NO +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (440000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (377, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 334, + reactant1 = +""" +CH3NO +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (330000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (3614, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 335, + reactant1 = +""" +CH3NO +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (3600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 336, + reactant1 = +""" +CH3NO +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (790000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (5412, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 337, + reactant1 = +""" +CH3NO +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +CH2NO +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (1072, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 338, + reactant1 = +""" +CH3NO +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product2 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (18000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 339, + reactant1 = +""" +CH3NO +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product2 = +""" +NO2 +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1700000.0, 'cm^3/(mol*s)'), + n = 2.08, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 340, + reactant1 = +""" +CH3NO +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product2 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2500000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (993, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 341, + reactant1 = +""" +HON(S) +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 N 2S 1 {1,S} +""", + product1 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (5.1e+19, 'cm^3/(mol*s)'), + n = -1.73, + Ea = (16036, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 342, + reactant1 = +""" +HON(S) +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 N 2S 1 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (20000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 343, + reactant1 = +""" +HON(S) +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 N 2S 1 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NH(S) +1 N 2S 1 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (20000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 344, + reactant1 = +""" +HON(S) +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 N 2S 1 {1,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +NO +1 N 1 1 {2,D} +2 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (70000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 345, + reactant1 = +""" +HON(S) +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 N 2S 1 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (40000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 346, + reactant1 = +""" +HON(S) +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 N 2S 1 {1,S} +""", + reactant2 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + product1 = +""" +HONO +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1000000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (4965, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 347, + reactant1 = +""" +HCOH +1 C 2S 0 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product1 = +""" +CH2O +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(3.5e+17, 's^-1'), n=-2.86, Ea=(8882, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+19, 's^-1'), n=-3.07, Ea=(9538, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+21, 's^-1'), n=-3.32, Ea=(10859, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 348, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (480000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (6246, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 349, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (240000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (5064, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 350, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (330000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (3863, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 351, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (3009, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 352, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-328, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 353, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-596, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 354, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1600000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (6345, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 355, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (5491, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 356, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (3227, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 357, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (1887, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 358, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +HNOH +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + product2 = +""" +H2O2 +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (9552, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 359, + reactant1 = +""" +NH2OH +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +NH2O +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + product2 = +""" +H2O2 +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (6414, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 360, + reactant1 = +""" +NH2NO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + product1 = +""" +N2 +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(4.1e+33, 's^-1'), n=-7.78, Ea=(35172, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.1e+34, 's^-1'), n=-7.11, Ea=(36284, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+31, 's^-1'), n=-5.91, Ea=(36175, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 361, + reactant1 = +""" +NH2NO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HNNO +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (480000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (7407, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 362, + reactant1 = +""" +NH2NO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HNNO +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (330000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (4697, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 363, + reactant1 = +""" +NH2NO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HNNO +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-70, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 364, + reactant1 = +""" +NH2NO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +HNNO +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1600000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (7179, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 365, + reactant1 = +""" +NH2NO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +HNNO +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (4538, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 366, + reactant1 = +""" +NH2NO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +HNNO +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + product2 = +""" +H2O2 +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (12620, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 367, + reactant1 = +""" +H2NNHO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} +""", + product1 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +HNO +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(2.7e+39, 's^-1'), n=-8.74, Ea=(41620, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+40, 's^-1'), n=-8.73, Ea=(41610, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+41, 's^-1'), n=-8.64, Ea=(41580, 'cal/mol'), T0=(1, 'K')), + ], + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 368, + reactant1 = +""" +H2NNHO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +HNNHO +1 N 0 0 {2,S} {3,S} {4,D} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +""", + product2 = +""" +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (480000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 369, + reactant1 = +""" +H2NNHO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +HNNHO +1 N 0 0 {2,S} {3,S} {4,D} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +""", + product2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (330000000.0, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-894, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 370, + reactant1 = +""" +H2NNHO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +HNNHO +1 N 0 0 {2,S} {3,S} {4,D} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1192, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 371, + reactant1 = +""" +H2NNHO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} +""", + reactant2 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + product1 = +""" +HNNHO +1 N 0 0 {2,S} {3,S} {4,D} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +""", + product2 = +""" +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1600000.0, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (377, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 372, + reactant1 = +""" +H2NNHO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} +""", + reactant2 = +""" +NH2 +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product1 = +""" +HNNHO +1 N 0 0 {2,S} {3,S} {4,D} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +""", + product2 = +""" +NH3 +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (1800000.0, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + +entry( + index = 373, + reactant1 = +""" +H2NNHO +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} +""", + reactant2 = +""" +HO2 +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +""", + product1 = +""" +HNNHO +1 N 0 0 {2,S} {3,S} {4,D} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +""", + product2 = +""" +H2O2 +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1599, 'cal/mol'), + T0 = (1, 'K'), + comment = "Reaction and kinetics from Nitrogen_Dean_and_Bozzelli.\nAdded by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli,", + ), + shortDesc = u"""""", + longDesc = +u""" +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +""", +) + diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al.py b/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al.py index 9f6e9f3866..043a4b5e7c 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al.py +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al.py @@ -8,31 +8,29 @@ Experimental and kinetic modeling study of C2H4 oxidation at high pressure Proceedings of the Combustion Institute Volume 32, Issue 1, 2009, Pages 367–375 """ -recommended = False - entry( index = 1, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40,17 +38,13 @@ n = -0.41, Ea = (16600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -58,43 +52,44 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.4e+18, 'cm^6/(mol^2*s)'), + n = -1.3, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -102,43 +97,44 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+17, 'cm^6/(mol^2*s)'), + n = -0.6, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -146,45 +142,46 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+19, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+19, 'cm^6/(mol^2*s)'), + n = -1, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -192,24 +189,24 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -228,17 +225,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -246,39 +239,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4300, 'cm^3/(mol*s)'), n=2.7, Ea=(-1822, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4300, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-1822, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -286,26 +280,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -313,17 +307,13 @@ n = 1.52, Ea = (3449, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -331,26 +321,26 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -358,17 +348,13 @@ n = 2.433, Ea = (53502, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -376,26 +362,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -403,17 +389,13 @@ n = 0, Ea = (400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -421,26 +403,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -448,17 +430,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -466,26 +444,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -493,17 +471,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -511,28 +485,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -551,17 +525,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -569,30 +539,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -611,17 +581,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -629,28 +595,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -658,17 +624,13 @@ n = 0, Ea = (3580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -676,28 +638,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -705,17 +667,13 @@ n = 0, Ea = (3760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -723,41 +681,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9600000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -765,30 +724,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -802,17 +761,13 @@ ), Arrhenius(A=(1.6e+18, 'cm^3/(mol*s)'), n=0, Ea=(29410, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -820,26 +775,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -847,17 +802,13 @@ n = 0, Ea = (60500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -865,28 +816,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -894,17 +845,13 @@ n = 2.18, Ea = (17943, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -912,26 +859,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -945,17 +892,13 @@ ), Arrhenius(A=(5800000.0, 'cm^3/(mol*s)'), n=1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -963,22 +906,22 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 H 0 {1,S} -4 O 0 {2,D} +1 O 0 2 {2,S} {3,S} +2 C 1 0 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, duplicate = True, @@ -993,17 +936,13 @@ Arrhenius(A=(4e+38, 'cm^3/(mol*s)'), n=-9, Ea=(6955, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(5e+43, 'cm^3/(mol*s)'), n=-10, Ea=(13015, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1011,22 +950,22 @@ reactant1 = """ HOCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 H 0 {1,S} -4 O 0 {2,D} +1 O 0 2 {2,S} {3,S} +2 C 1 0 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -1035,17 +974,13 @@ Arrhenius(A=(1.4e+58, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(1e+71, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1053,30 +988,30 @@ reactant1 = """ HOCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 H 0 {1,S} -4 O 0 {2,D} +1 O 0 2 {2,S} {3,S} +2 C 1 0 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -1090,17 +1025,13 @@ ), Arrhenius(A=(9500000.0, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1108,30 +1039,30 @@ reactant1 = """ HOCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 H 0 {1,S} -4 O 0 {2,D} +1 O 0 2 {2,S} {3,S} +2 C 1 0 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1139,17 +1070,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1157,28 +1084,28 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1186,17 +1113,13 @@ n = 1.47, Ea = (2444, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1204,28 +1127,28 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1233,17 +1156,13 @@ n = 0.57, Ea = (2760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1251,43 +1170,44 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (36461, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1295,30 +1215,30 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1326,17 +1246,13 @@ n = 1.63, Ea = (-1055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1344,45 +1260,46 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1390,47 +1307,48 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.36, Ea=(4310, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (32, 'cm^3/(mol*s)'), + n = 3.36, + Ea = (4310, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1438,20 +1356,20 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1459,17 +1377,13 @@ n = -0.865, Ea = (16755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1477,26 +1391,25 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ -CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1504,17 +1417,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1522,26 +1431,26 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1549,17 +1458,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1567,26 +1472,26 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1594,17 +1499,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1612,28 +1513,28 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1641,17 +1542,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1659,28 +1556,28 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1688,17 +1585,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1706,34 +1599,34 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1741,17 +1634,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1759,30 +1648,30 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1790,17 +1679,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1808,43 +1693,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4100, 'cm^3/(mol*s)'), + n = 3.156, + Ea = (8755, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1852,43 +1738,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (440000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (6577, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1896,32 +1783,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1929,17 +1816,13 @@ n = 2.182, Ea = (2506, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1947,47 +1830,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1995,34 +1879,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2030,17 +1914,13 @@ n = 0, Ea = (10030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2048,34 +1928,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2083,17 +1963,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2101,28 +1977,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2130,17 +2006,13 @@ n = 0, Ea = (15100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2148,28 +2020,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2177,17 +2049,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2195,28 +2063,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2224,17 +2092,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2242,32 +2106,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2275,17 +2139,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2293,43 +2153,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=3, Ea=(2780, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 3, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2337,30 +2198,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2368,17 +2229,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2386,45 +2243,46 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1800, 'cm^3/(mol*s)'), n=2.83, Ea=(-3730, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1800, 'cm^3/(mol*s)'), + n = 2.83, + Ea = (-3730, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2432,32 +2290,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2465,17 +2323,13 @@ n = 0, Ea = (1075, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2483,30 +2337,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -2514,17 +2368,13 @@ n = 0, Ea = (28297, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2532,30 +2382,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2563,17 +2413,13 @@ n = 0, Ea = (9842, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2581,26 +2427,26 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, degeneracy = 1, duplicate = True, @@ -2619,17 +2465,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2637,32 +2479,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2670,17 +2512,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2688,34 +2526,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2723,17 +2561,13 @@ n = 0, Ea = (16055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2741,20 +2575,20 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -2765,17 +2599,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2783,20 +2613,20 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -2807,17 +2637,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2825,39 +2651,40 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+18, 'cm^3/(mol*s)'), n=-1.56, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+18, 'cm^3/(mol*s)'), + n = -1.56, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2865,30 +2692,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2896,17 +2723,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2914,26 +2737,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2941,17 +2764,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2959,28 +2778,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2988,17 +2807,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3006,28 +2821,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3035,17 +2850,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3053,28 +2864,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3082,17 +2893,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3100,32 +2907,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3133,17 +2940,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3151,28 +2954,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -3180,17 +2983,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3198,28 +2997,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3227,17 +3026,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3245,32 +3040,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3278,17 +3073,13 @@ n = -3.3, Ea = (2867, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3296,30 +3087,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3327,17 +3118,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3345,28 +3132,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3374,17 +3161,13 @@ n = 0, Ea = (430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3392,26 +3175,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3419,17 +3202,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3437,26 +3216,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3464,17 +3243,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3482,30 +3257,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3513,17 +3288,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3531,28 +3302,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3560,17 +3331,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3578,32 +3345,32 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3611,17 +3378,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3629,30 +3392,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3660,17 +3423,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3678,30 +3437,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -3709,17 +3468,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3727,24 +3482,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3752,17 +3507,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3770,24 +3521,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3795,17 +3546,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3813,26 +3560,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3840,17 +3587,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3858,26 +3601,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3885,17 +3628,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3903,26 +3642,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -3930,17 +3669,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3948,28 +3683,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3977,17 +3712,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3995,28 +3726,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4024,17 +3755,13 @@ n = 1.75, Ea = (-1040, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4042,24 +3769,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4067,17 +3794,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4085,24 +3808,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4110,17 +3833,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4128,32 +3847,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4161,17 +3880,13 @@ n = 1.24, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4179,32 +3894,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4212,17 +3927,13 @@ n = 1.24, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4230,32 +3941,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4263,17 +3974,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4281,32 +3988,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4314,17 +4021,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4332,34 +4035,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4367,17 +4070,13 @@ n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4385,34 +4084,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4420,17 +4119,13 @@ n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4438,36 +4133,36 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4475,17 +4170,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4493,34 +4184,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4528,17 +4219,13 @@ n = 0, Ea = (46600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4546,34 +4233,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4581,17 +4268,13 @@ n = 0, Ea = (54800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4599,30 +4282,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4630,17 +4313,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4648,30 +4327,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4679,17 +4358,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4697,30 +4372,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4728,17 +4403,13 @@ n = 0, Ea = (-693, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4746,32 +4417,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4779,17 +4450,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4797,34 +4464,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4832,17 +4499,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4850,32 +4513,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -4889,17 +4552,13 @@ ), Arrhenius(A=(2.9e+16, 'cm^3/(mol*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4907,34 +4566,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4942,17 +4601,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4960,34 +4615,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4995,17 +4650,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5013,49 +4664,50 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.81, Ea=(5862, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5862, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5063,38 +4715,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5102,17 +4754,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5120,38 +4768,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5159,17 +4807,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5177,51 +4821,52 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(22, 'cm^3/(mol*s)'), n=3.1, Ea=(16227, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (22, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (16227, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5229,30 +4874,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5260,17 +4905,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5278,30 +4919,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5309,17 +4950,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5327,30 +4964,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5358,17 +4995,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5376,32 +5009,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5409,17 +5042,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5427,34 +5056,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5462,17 +5091,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5480,32 +5105,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5513,17 +5138,13 @@ n = 0, Ea = (1749, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5531,32 +5152,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5564,17 +5185,13 @@ n = -4.93, Ea = (9080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5582,36 +5199,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5619,17 +5236,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5637,38 +5250,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5676,17 +5289,13 @@ n = 0, Ea = (15073, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5694,36 +5303,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5731,17 +5340,13 @@ n = 0, Ea = (2981, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5749,38 +5354,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -5788,17 +5393,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5806,41 +5407,42 @@ reactant1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.8e+26, 's^-1'), + n = -3.5, + Ea = (46340, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5848,34 +5450,34 @@ reactant1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OOH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5883,17 +5485,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5901,34 +5499,34 @@ reactant1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5936,17 +5534,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5954,34 +5548,34 @@ reactant1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5989,17 +5583,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6007,34 +5597,34 @@ reactant1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OOH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6042,17 +5632,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6060,34 +5646,34 @@ reactant1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6095,17 +5681,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6113,36 +5695,36 @@ reactant1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6150,17 +5732,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6168,36 +5746,36 @@ reactant1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OOH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6205,17 +5783,13 @@ n = 0, Ea = (-258, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6223,51 +5797,52 @@ reactant1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6275,32 +5850,32 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6308,17 +5883,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6326,32 +5897,32 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6359,17 +5930,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6377,34 +5944,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6412,17 +5979,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6430,34 +5993,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6465,17 +6028,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6483,36 +6042,36 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6520,17 +6079,13 @@ n = 0, Ea = (-1490, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6538,38 +6093,38 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6577,17 +6132,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6595,53 +6146,54 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6649,40 +6201,40 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -6690,17 +6242,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6708,34 +6256,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -6743,17 +6291,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6761,51 +6305,52 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6813,40 +6358,40 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6854,17 +6399,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6872,42 +6413,42 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6915,17 +6456,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6933,46 +6470,46 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -6991,17 +6528,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7009,46 +6542,46 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7056,17 +6589,13 @@ n = -0.55, Ea = (-1600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7074,44 +6603,44 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7119,17 +6648,13 @@ n = 0, Ea = (-1410, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7137,59 +6662,60 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3OOH -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19, 'cm^3/(mol*s)'), + n = 3.64, + Ea = (17100, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7197,26 +6723,26 @@ reactant1 = """ CH2OOH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -7225,17 +6751,13 @@ n = -1.064, Ea = (1744, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7243,36 +6765,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7280,17 +6802,13 @@ n = 0, Ea = (9220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7298,49 +6816,50 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1e-07, 'cm^3/(mol*s)'), n=6.5, Ea=(274, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1e-07, 'cm^3/(mol*s)'), + n = 6.5, + Ea = (274, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7348,51 +6867,52 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9200000.0, 'cm^3/(mol*s)'), n=2, Ea=(990, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (990, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7400,53 +6920,54 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.5, Ea=(16850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (110000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7454,51 +6975,52 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730000, 'cm^3/(mol*s)'), n=2.5, Ea=(49160, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (49160, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7506,42 +7028,42 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -7560,17 +7082,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7578,40 +7096,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7619,17 +7137,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7637,34 +7151,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -7672,17 +7186,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7690,34 +7200,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7725,17 +7235,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7743,34 +7249,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7778,17 +7284,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7796,36 +7298,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7833,17 +7335,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7851,38 +7349,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7890,17 +7388,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7908,36 +7402,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7945,17 +7439,13 @@ n = 1.09, Ea = (-1975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7963,53 +7453,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8017,38 +7508,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8056,17 +7547,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8074,40 +7561,40 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8115,17 +7602,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8133,46 +7616,46 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8180,17 +7663,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8198,45 +7677,46 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.62, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8244,32 +7724,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8277,17 +7757,13 @@ n = 0, Ea = (-400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8295,32 +7771,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8328,17 +7804,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8346,32 +7818,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8379,17 +7851,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8397,32 +7865,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, duplicate = True, @@ -8441,17 +7909,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8459,32 +7923,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -8503,17 +7967,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8521,47 +7981,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.13, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8569,34 +8030,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8604,17 +8065,13 @@ n = 0, Ea = (9079, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8622,34 +8079,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8657,17 +8114,13 @@ n = -6.114, Ea = (24907, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8675,34 +8128,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8710,17 +8163,13 @@ n = 0, Ea = (11527, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8728,30 +8177,30 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8759,17 +8208,13 @@ n = -2.399, Ea = (3294, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8777,36 +8222,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8814,17 +8259,13 @@ n = 0, Ea = (17200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8832,34 +8273,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8867,17 +8308,13 @@ n = 0, Ea = (60010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8885,38 +8322,38 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8924,17 +8361,13 @@ n = 1.56, Ea = (16630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8942,30 +8375,30 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8973,17 +8406,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8991,30 +8420,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9022,17 +8451,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9040,30 +8465,30 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9071,17 +8496,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9089,32 +8510,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9122,17 +8543,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9140,34 +8557,34 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9175,17 +8592,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9193,28 +8606,28 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9222,17 +8635,13 @@ n = 0, Ea = (-1680, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9240,32 +8649,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9273,17 +8682,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9291,32 +8696,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -9324,17 +8729,13 @@ n = 0, Ea = (4800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9342,32 +8743,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9375,17 +8776,13 @@ n = 0, Ea = (7930, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9393,32 +8790,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -9426,17 +8823,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9444,32 +8837,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9477,17 +8870,13 @@ n = 0, Ea = (3130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9495,49 +8884,50 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(5400, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5400, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9545,34 +8935,34 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -9580,17 +8970,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9598,36 +8984,36 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9635,17 +9021,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9653,32 +9035,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9686,17 +9068,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9704,38 +9082,38 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9743,17 +9121,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9761,34 +9135,34 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9796,17 +9170,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9814,28 +9184,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C(T) -1 C 4T +1 C 4T 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9843,17 +9213,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9861,28 +9227,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9890,17 +9256,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9908,34 +9270,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9943,17 +9305,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9961,28 +9319,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9990,17 +9348,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10008,41 +9362,42 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(6100000.0, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10050,28 +9405,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10079,17 +9434,13 @@ n = -0.6, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10097,43 +9448,44 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.77, Ea=(4697, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (830000, 'cm^3/(mol*s)'), + n = 1.77, + Ea = (4697, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10141,30 +9493,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -10172,17 +9524,13 @@ n = 1.89, Ea = (13603, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10190,26 +9538,26 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -10228,17 +9576,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10246,43 +9590,44 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.45, Ea=(4477, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.45, + Ea = (4477, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10290,32 +9635,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10323,17 +9668,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10341,32 +9682,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -10374,17 +9715,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10392,30 +9729,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10423,17 +9760,13 @@ n = 1.8, Ea = (30600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10441,32 +9774,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10474,17 +9807,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10492,31 +9821,32 @@ reactant1 = """ H2CC -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 2S {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 2S 0 {1,D} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(10000000.0, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (10000000.0, 's^-1'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10524,28 +9854,28 @@ reactant1 = """ H2CC -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 2S {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 2S 0 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -10553,17 +9883,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10571,30 +9897,30 @@ reactant1 = """ H2CC -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 2S {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 2S 0 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -10602,17 +9928,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10620,30 +9942,30 @@ reactant1 = """ H2CC -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 2S {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 2S 0 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10651,17 +9973,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10669,39 +9987,40 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (400000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10709,26 +10028,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C(T) -1 C 4T +1 C 4T 0 """, product1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -10736,17 +10055,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10754,26 +10069,26 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10781,17 +10096,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10799,28 +10110,28 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -10828,17 +10139,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10846,28 +10153,28 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10875,17 +10182,13 @@ n = 2, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10893,41 +10196,42 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.39, Ea=(864, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (410000, 'cm^3/(mol*s)'), + n = 2.39, + Ea = (864, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10935,32 +10239,32 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -10968,17 +10272,13 @@ n = -0.16, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10986,34 +10286,34 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11021,17 +10321,13 @@ n = 0, Ea = (976, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11039,34 +10335,30 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ C(T) -1 C 4T +1 C 4T 0 """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.5e+16, 'cm^3/(mol*s)'), n=0, Ea=(142300, 'cal/mol'), T0=(1, 'K')), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11074,24 +10366,24 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11099,17 +10391,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11117,26 +10405,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -11144,17 +10432,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11162,26 +10446,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11189,17 +10473,13 @@ n = 0, Ea = (980, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11207,38 +10487,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11246,17 +10526,13 @@ n = 1.65, Ea = (2827, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11264,38 +10540,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11303,17 +10579,13 @@ n = 1.8, Ea = (5098, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11321,38 +10593,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11360,17 +10632,13 @@ n = 1.65, Ea = (3038, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11378,38 +10646,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11417,17 +10685,13 @@ n = 1.85, Ea = (1824, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11435,38 +10699,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11474,17 +10738,13 @@ n = 1.7, Ea = (5459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11492,38 +10752,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11531,17 +10791,13 @@ n = 2, Ea = (4448, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11549,40 +10805,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11590,17 +10846,13 @@ n = 0.15, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11608,40 +10860,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11649,17 +10901,13 @@ n = 0.27, Ea = (600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11667,40 +10915,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11708,17 +10956,13 @@ n = 0.3, Ea = (1634, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11726,55 +10970,56 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11782,55 +11027,56 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12000, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11838,42 +11084,42 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11881,17 +11127,13 @@ n = 0, Ea = (24000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11899,57 +11141,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730, 'cm^3/(mol*s)'), n=2.99, Ea=(7948, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730, 'cm^3/(mol*s)'), + n = 2.99, + Ea = (7948, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11957,57 +11200,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.18, Ea=(9622, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 3.18, + Ea = (9622, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12015,57 +11259,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(150, 'cm^3/(mol*s)'), n=2.99, Ea=(7649, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (150, 'cm^3/(mol*s)'), + n = 2.99, + Ea = (7649, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12073,30 +11318,30 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -12107,17 +11352,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12125,36 +11366,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12162,17 +11403,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12180,36 +11417,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12217,17 +11454,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12235,36 +11468,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12272,17 +11505,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12290,38 +11519,38 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12329,17 +11558,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12347,44 +11572,44 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12392,17 +11617,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12410,38 +11631,38 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -12460,17 +11681,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12478,43 +11695,44 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(220000, 's^-1'), n=2.84, Ea=(32920, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220000, 's^-1'), + n = 2.84, + Ea = (32920, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12522,39 +11740,40 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.8e-29, 's^-1'), n=11.9, Ea=(4450, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.8e-29, 's^-1'), + n = 11.9, + Ea = (4450, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12562,36 +11781,36 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12599,17 +11818,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12617,36 +11832,36 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12654,17 +11869,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12672,38 +11883,38 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12711,17 +11922,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12729,40 +11936,40 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12770,17 +11977,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12788,44 +11991,44 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -12834,17 +12037,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12852,38 +12051,38 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12891,17 +12090,13 @@ n = 1.09, Ea = (-1975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12909,43 +12104,44 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(13000000000000.0, 's^-1'), n=0, Ea=(20060, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13000000000000.0, 's^-1'), + n = 0, + Ea = (20060, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12953,36 +12149,36 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12990,17 +12186,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13008,38 +12200,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13047,17 +12239,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13065,38 +12253,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13104,17 +12292,13 @@ n = 0, Ea = (645, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13122,38 +12306,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -13161,17 +12345,13 @@ n = -4.93, Ea = (9080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13179,34 +12359,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13214,17 +12394,13 @@ n = -0.35, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13232,34 +12408,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13267,17 +12443,13 @@ n = 0.4, Ea = (5359, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13285,34 +12457,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13320,17 +12492,13 @@ n = -1.9, Ea = (2975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13338,34 +12506,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13373,17 +12541,13 @@ n = -0.2, Ea = (3556, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13391,36 +12555,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13428,17 +12592,13 @@ n = 0.3, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13446,36 +12606,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13483,17 +12643,13 @@ n = -0.6, Ea = (800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13501,38 +12657,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13540,17 +12696,13 @@ n = -2.2, Ea = (14030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13558,38 +12710,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13597,17 +12749,13 @@ n = 0.4, Ea = (14864, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13615,49 +12763,50 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (120000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (37554, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13665,53 +12814,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 5.8, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13719,53 +12869,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25, 'cm^3/(mol*s)'), n=3.15, Ea=(5727, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (5727, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13773,28 +12924,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13802,17 +12953,13 @@ n = 0.2, Ea = (71780, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13820,28 +12967,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -13849,17 +12996,13 @@ n = 0.4, Ea = (61880, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13867,28 +13010,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13896,17 +13039,13 @@ n = 0.25, Ea = (65310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13914,28 +13053,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13943,17 +13082,13 @@ n = -0.2, Ea = (63030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13961,24 +13096,24 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -13986,17 +13121,13 @@ n = -0.75, Ea = (46424, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14004,28 +13135,28 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14033,17 +13164,13 @@ n = 0.06, Ea = (69530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14051,34 +13178,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14086,17 +13213,13 @@ n = 0, Ea = (8310, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14104,34 +13227,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14139,17 +13262,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14157,34 +13276,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14192,17 +13311,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14210,34 +13325,34 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14245,17 +13360,13 @@ n = 0, Ea = (5250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14263,36 +13374,36 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14300,17 +13411,13 @@ n = 0, Ea = (3610, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14318,38 +13425,38 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14357,17 +13464,13 @@ n = 0, Ea = (17000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14375,36 +13478,36 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14412,17 +13515,13 @@ n = 0, Ea = (61500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14430,40 +13529,40 @@ reactant1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14471,17 +13570,13 @@ n = 0, Ea = (11830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14489,47 +13584,48 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.63, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.63, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14537,34 +13633,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14572,17 +13668,13 @@ n = 1.7, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14590,34 +13682,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, duplicate = True, @@ -14636,17 +13728,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14654,34 +13742,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14689,17 +13777,13 @@ n = 2, Ea = (4400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14707,49 +13791,50 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.13, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14757,36 +13842,36 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14794,17 +13879,13 @@ n = 0.3, Ea = (1600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14812,40 +13893,40 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -14854,17 +13935,13 @@ n = 1.8, Ea = (39000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14872,39 +13949,40 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product1 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1e+31, 's^-1'), n=-6.153, Ea=(51383, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1e+31, 's^-1'), + n = -6.153, + Ea = (51383, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14912,32 +13990,32 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -14945,17 +14023,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14963,32 +14037,32 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OCHCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 C 0 {2,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -14996,17 +14070,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15014,47 +14084,48 @@ reactant1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(140, 'cm^3/(mol*s)'), n=3.4, Ea=(3700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (140, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (3700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15062,35 +14133,36 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.7e+31, 's^-1'), n=-6.9, Ea=(14994, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.7e+31, 's^-1'), + n = -6.9, + Ea = (14994, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15098,39 +14170,40 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(50000000000000.0, 's^-1'), n=0, Ea=(14863, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (50000000000000.0, 's^-1'), + n = 0, + Ea = (14863, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15138,39 +14211,40 @@ reactant1 = """ cC2H3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(7100000000000.0, 's^-1'), n=0, Ea=(14280, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7100000000000.0, 's^-1'), + n = 0, + Ea = (14280, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15178,39 +14252,40 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(1.2e+36, 's^-1'), n=-6.48, Ea=(55171, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.2e+36, 's^-1'), + n = -6.48, + Ea = (55171, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15218,39 +14293,40 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.2e+33, 's^-1'), n=-5.97, Ea=(50448, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.2e+33, 's^-1'), + n = -5.97, + Ea = (50448, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15258,32 +14334,32 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -15291,17 +14367,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15309,32 +14381,32 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15342,17 +14414,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15360,32 +14428,32 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15393,17 +14461,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15411,32 +14475,32 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15444,17 +14508,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15462,34 +14522,34 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15497,17 +14557,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15515,34 +14571,34 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -15550,17 +14606,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15568,38 +14620,38 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15607,17 +14659,13 @@ n = 6.69, Ea = (4868, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15625,42 +14673,42 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -15668,17 +14716,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15686,40 +14730,40 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15727,17 +14771,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15745,36 +14785,36 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15782,17 +14822,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15800,36 +14836,36 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -15837,17 +14873,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15855,34 +14887,34 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -15890,17 +14922,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15908,39 +14936,40 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.3e+20, 's^-1'), n=-2.32, Ea=(18012, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.3e+20, 's^-1'), + n = -2.32, + Ea = (18012, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15948,26 +14977,26 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -15975,17 +15004,13 @@ n = 1.61, Ea = (2627, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15993,32 +15018,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16026,17 +15051,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16044,32 +15065,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16077,17 +15098,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16095,32 +15112,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16128,17 +15145,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16146,32 +15159,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16179,17 +15192,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16197,34 +15206,34 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16232,17 +15241,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16250,46 +15255,46 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16297,17 +15302,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16315,38 +15316,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -16354,17 +15355,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16372,38 +15369,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16411,17 +15408,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16429,38 +15422,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16468,17 +15461,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16486,30 +15475,30 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -16517,17 +15506,13 @@ n = 0.851, Ea = (2840, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16535,30 +15520,30 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16566,17 +15551,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16584,30 +15565,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -16615,17 +15596,13 @@ n = 0, Ea = (-517, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16633,30 +15610,30 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16664,17 +15641,13 @@ n = 0, Ea = (1350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16682,30 +15655,30 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16713,17 +15686,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16731,32 +15700,32 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -16764,17 +15733,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16782,32 +15747,32 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16815,17 +15780,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16833,32 +15794,32 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16866,17 +15827,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16884,34 +15841,34 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -16919,17 +15876,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16937,30 +15890,30 @@ reactant1 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16968,17 +15921,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16986,30 +15935,30 @@ reactant1 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17017,17 +15966,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17035,32 +15980,32 @@ reactant1 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17068,17 +16013,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17086,28 +16027,28 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -17115,17 +16056,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17133,32 +16070,32 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -17166,17 +16103,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17184,30 +16117,30 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17215,17 +16148,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17233,30 +16162,30 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17264,17 +16193,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17282,34 +16207,34 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -17317,17 +16242,13 @@ n = -0.142, Ea = (1150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17335,34 +16256,34 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17370,17 +16291,13 @@ n = -0.02, Ea = (1020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17388,47 +16305,48 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=2.69, Ea=(3540, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (3540, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17436,32 +16354,32 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -17469,17 +16387,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17487,30 +16401,30 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -17518,17 +16432,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17536,38 +16446,38 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -17575,17 +16485,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17593,20 +16499,20 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -17617,17 +16523,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17635,26 +16537,26 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -17662,17 +16564,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17680,26 +16578,26 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -17707,17 +16605,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17725,32 +16619,32 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -17758,17 +16652,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17776,32 +16666,32 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -17809,17 +16699,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17827,28 +16713,28 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17856,17 +16742,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17874,26 +16756,26 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ C(T) -1 C 4T +1 C 4T 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -17901,17 +16783,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17919,47 +16797,48 @@ reactant1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e+35, 's^-1'), n=-6.7, Ea=(47450, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e+35, 's^-1'), + n = -6.7, + Ea = (47450, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17967,40 +16846,40 @@ reactant1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHOOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 O 0 {5,S} {8,S} -8 O 0 {7,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18008,17 +16887,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18026,40 +16901,40 @@ reactant1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18067,17 +16942,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18085,40 +16956,40 @@ reactant1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18126,17 +16997,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18144,40 +17011,40 @@ reactant1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHOOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 O 0 {5,S} {8,S} -8 O 0 {7,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18185,17 +17052,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18203,40 +17066,40 @@ reactant1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18244,17 +17107,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18262,42 +17121,42 @@ reactant1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHOOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 O 0 {5,S} {8,S} -8 O 0 {7,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18305,17 +17164,13 @@ n = 0, Ea = (-258, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18323,42 +17178,42 @@ reactant1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18366,17 +17221,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18384,57 +17235,58 @@ reactant1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18442,38 +17294,38 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18481,17 +17333,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18499,38 +17347,38 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18538,17 +17386,13 @@ n = 0, Ea = (-145, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18556,40 +17400,40 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18597,17 +17441,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18615,40 +17455,40 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18656,17 +17496,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18674,42 +17510,42 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18717,17 +17553,13 @@ n = 0, Ea = (-1391, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18735,40 +17567,40 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -18776,17 +17608,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18794,44 +17622,44 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18839,17 +17667,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18857,59 +17681,60 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18917,48 +17742,48 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18966,17 +17791,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18984,57 +17805,58 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19042,50 +17864,50 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19093,17 +17915,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19111,65 +17929,66 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.6, 'cm^3/(mol*s)'), + n = 3.76, + Ea = (17200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19177,50 +17996,50 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -19228,17 +18047,13 @@ n = -2.2, Ea = (14030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19246,50 +18061,50 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH3CH2OOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 0 {8,S} {10,S} -10 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, product2 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19297,17 +18112,13 @@ n = 0.4, Ea = (14864, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19315,58 +18126,58 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19374,17 +18185,13 @@ n = -0.27, Ea = (408, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19392,58 +18199,58 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19451,17 +18258,13 @@ n = 0, Ea = (-850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19469,32 +18272,32 @@ reactant1 = """ CH3CHOOH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 O 0 {5,S} {8,S} -8 O 0 {7,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19502,17 +18305,13 @@ n = -0.947, Ea = (979, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19520,45 +18319,46 @@ reactant1 = """ CH2CH2OOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 O 0 {4,S} {8,S} -8 O 0 {7,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ cC2H4O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(13000000000.0, 's^-1'), n=0.72, Ea=(15380, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13000000000.0, 's^-1'), + n = 0.72, + Ea = (15380, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19566,41 +18366,42 @@ reactant1 = """ CH2CH2OOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 O 0 {4,S} {8,S} -8 O 0 {7,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12000000.0, 's^-1'), n=1.04, Ea=(17980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12000000.0, 's^-1'), + n = 1.04, + Ea = (17980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19608,32 +18409,32 @@ reactant1 = """ CH2CH2OOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 O 0 {4,S} {8,S} -8 O 0 {7,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19641,17 +18442,13 @@ n = 0.52, Ea = (16150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19659,43 +18456,44 @@ reactant1 = """ CH2CHOOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 C 1 0 {2,S} {3,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2e+35, 's^-1'), n=-6.7, Ea=(47450, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2e+35, 's^-1'), + n = -6.7, + Ea = (47450, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19703,36 +18501,36 @@ reactant1 = """ CH2CHOOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 C 1 0 {2,S} {3,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19740,17 +18538,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19758,36 +18552,36 @@ reactant1 = """ CH2CHOOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 C 1 0 {2,S} {3,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19795,17 +18589,13 @@ n = 0, Ea = (1860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19813,36 +18603,36 @@ reactant1 = """ CH2CHOOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 C 1 0 {2,S} {3,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19850,17 +18640,13 @@ n = 0, Ea = (4750, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19868,38 +18654,38 @@ reactant1 = """ CH2CHOOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 C 1 0 {2,S} {3,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19907,17 +18693,13 @@ n = 0, Ea = (-437, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19925,53 +18707,54 @@ reactant1 = """ CH2CHOOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 C 1 0 {2,S} {3,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19979,41 +18762,42 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.6e+48, 's^-1'), n=-8.868, Ea=(110591, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.6e+48, 's^-1'), + n = -8.868, + Ea = (110591, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20021,41 +18805,42 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.1e+47, 's^-1'), n=-8.701, Ea=(111046, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.1e+47, 's^-1'), + n = -8.701, + Ea = (111046, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20063,37 +18848,38 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, product1 = """ CYCOOC -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {1,S} {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {4,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3900000000.0, 's^-1'), n=0, Ea=(22250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3900000000.0, 's^-1'), + n = 0, + Ea = (22250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20101,34 +18887,34 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20136,17 +18922,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20154,34 +18936,34 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20189,17 +18971,13 @@ n = 0, Ea = (-145, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20207,36 +18985,36 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20244,17 +19022,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20262,36 +19036,36 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20299,17 +19073,13 @@ n = 0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20317,38 +19087,38 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CHOOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 C 1 0 {2,S} {3,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20356,17 +19126,13 @@ n = 0, Ea = (-1391, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20374,36 +19140,36 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -20411,17 +19177,13 @@ n = 2.18, Ea = (17940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20429,40 +19191,40 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20470,17 +19232,13 @@ n = 0, Ea = (-1411, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20488,55 +19246,56 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2CHOOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 C 1 0 {2,S} {3,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20544,44 +19303,44 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2CHOOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 C 1 0 {2,S} {3,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20589,17 +19348,13 @@ n = 0, Ea = (19400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20607,53 +19362,54 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH2CHOOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 C 1 0 {2,S} {3,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20661,61 +19417,62 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH2CHOOH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 C 1 0 {2,S} {3,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.6, 'cm^3/(mol*s)'), + n = 3.76, + Ea = (17200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20723,41 +19480,42 @@ reactant1 = """ CYCOOC -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {1,S} {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {4,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(61000000000.0, 's^-1'), n=0, Ea=(914, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (61000000000.0, 's^-1'), + n = 0, + Ea = (914, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20765,28 +19523,28 @@ reactant1 = """ CYCOOC -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 0 {1,S} {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {4,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ OCHCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 C 0 {2,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -20794,17 +19552,13 @@ n = -1.093, Ea = (3159, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20812,32 +19566,32 @@ reactant1 = """ OCHCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 C 0 {2,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -20845,17 +19599,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20863,38 +19613,38 @@ reactant1 = """ OCHCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 C 0 {2,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20902,17 +19652,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20920,51 +19666,52 @@ reactant1 = """ HOCH2CH2OO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 C 0 {3,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 O 0 {6,S} {10,S} -10 O 1 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 1 2 {4,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(940000000.0, 's^-1'), n=0.994, Ea=(22250, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (940000000.0, 's^-1'), + n = 0.994, + Ea = (22250, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20972,48 +19719,48 @@ reactant1 = """ HOCH2CH2OO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 C 0 {3,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 O 0 {6,S} {10,S} -10 O 1 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 1 2 {4,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2OOH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, reversible = False, @@ -21022,17 +19769,13 @@ n = 0, Ea = (-1490, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21040,64 +19783,65 @@ reactant1 = """ HOCH2CH2OO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 C 0 {3,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 O 0 {6,S} {10,S} -10 O 1 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 1 2 {4,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH2OOH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21105,54 +19849,54 @@ reactant1 = """ HOCH2CH2OO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 C 0 {3,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 O 0 {6,S} {10,S} -10 O 1 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 1 2 {4,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, degeneracy = 1, reversible = False, @@ -21161,17 +19905,13 @@ n = 0, Ea = (17200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21179,34 +19919,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ C2H5CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,D} -9 H 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -21214,17 +19954,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21232,34 +19968,34 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,D} -9 H 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -21267,17 +20003,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21285,40 +20017,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,D} -9 H 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 1 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21326,17 +20058,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21344,40 +20072,40 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,D} -9 H 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 1 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21385,17 +20113,13 @@ n = 0, Ea = (1730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21403,42 +20127,42 @@ reactant1 = """ C2H5CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,D} -9 H 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 1 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21446,17 +20170,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21464,32 +20184,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H5CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 1 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -21497,17 +20217,13 @@ n = 0, Ea = (4800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21515,45 +20231,46 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3500000000000.0, 's^-1'), n=0, Ea=(70000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3500000000000.0, 's^-1'), + n = 0, + Ea = (70000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21561,45 +20278,46 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40000000000000.0, 's^-1'), n=0, Ea=(80000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40000000000000.0, 's^-1'), + n = 0, + Ea = (80000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21607,32 +20325,32 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21640,17 +20358,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21658,32 +20372,32 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21691,17 +20405,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21709,38 +20419,38 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21748,17 +20458,13 @@ n = 0, Ea = (1302, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21766,51 +20472,52 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2492, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21818,51 +20525,52 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.5, Ea=(9794, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (410000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (9794, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21870,51 +20578,52 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(800000, 'cm^3/(mol*s)'), n=2.5, Ea=(12284, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (800000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12284, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21922,38 +20631,38 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -21961,17 +20670,13 @@ n = 1.76, Ea = (-1220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21979,38 +20684,38 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22018,17 +20723,13 @@ n = 0.7, Ea = (5884, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22036,38 +20737,38 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22075,17 +20776,13 @@ n = 0.7, Ea = (8959, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22093,38 +20790,38 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22132,17 +20829,13 @@ n = 0.7, Ea = (7632, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22150,42 +20843,42 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,D} -8 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22193,17 +20886,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22211,53 +20900,54 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3100000.0, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22265,53 +20955,54 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1100000.0, 'cm^3/(mol*s)'), n=2, Ea=(1451, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1451, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22319,53 +21010,54 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2100000.0, 'cm^3/(mol*s)'), n=2, Ea=(2778, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (2778, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22373,55 +21065,56 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9600, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9600, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22429,40 +21122,40 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22470,17 +21163,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22488,40 +21177,40 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22529,17 +21218,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22547,40 +21232,40 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22588,17 +21273,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22606,42 +21287,42 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -22649,17 +21330,13 @@ n = 1.9, Ea = (17010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22667,57 +21344,58 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.2, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.2, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5675, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22725,57 +21403,58 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.84, 'cm^3/(mol*s)'), n=3.5, Ea=(11656, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.84, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (11656, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22783,57 +21462,58 @@ reactant1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.4, 'cm^3/(mol*s)'), n=3.5, Ea=(12848, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.4, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (12848, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22841,50 +21521,50 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22892,17 +21572,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22910,30 +21586,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22941,17 +21617,13 @@ n = -7.76, Ea = (13300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22959,36 +21631,36 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -22996,17 +21668,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23014,36 +21682,36 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23051,17 +21719,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23069,36 +21733,36 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHCO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,D} -8 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -23106,17 +21770,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23124,38 +21784,38 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23163,17 +21823,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23181,38 +21837,38 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -23220,17 +21876,13 @@ n = -3.29, Ea = (3892, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23238,42 +21890,42 @@ reactant1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHCO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,D} -8 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -23281,17 +21933,13 @@ n = -0.78, Ea = (3135, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23299,30 +21947,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23330,17 +21978,13 @@ n = -4.39, Ea = (18850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23348,36 +21992,36 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -23385,17 +22029,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23403,36 +22043,36 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23440,17 +22080,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23458,36 +22094,36 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23495,17 +22131,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23513,38 +22145,38 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23552,17 +22184,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23570,38 +22198,38 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -23609,17 +22237,13 @@ n = -3.29, Ea = (3892, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23627,42 +22251,42 @@ reactant1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23670,17 +22294,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23688,36 +22308,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -23725,17 +22345,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23743,49 +22359,50 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(470, 'cm^3/(mol*s)'), n=3.7, Ea=(5677, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (470, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (5677, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23793,30 +22410,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23824,17 +22441,13 @@ n = -12.82, Ea = (35730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23842,36 +22455,36 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23879,17 +22492,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23897,36 +22506,36 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHCHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,D} -7 H 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 0 0 {1,S} {7,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -23934,17 +22543,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23952,38 +22557,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23991,17 +22596,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24009,44 +22610,44 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CHCHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,D} -7 H 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 0 0 {1,S} {7,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 O 0 2 {3,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24054,17 +22655,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24072,38 +22669,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24111,17 +22708,13 @@ n = -1.4, Ea = (22428, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24129,38 +22722,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -24168,17 +22761,13 @@ n = 0.34, Ea = (12840, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24186,42 +22775,42 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24229,17 +22818,13 @@ n = -4.8, Ea = (15468, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24247,38 +22832,38 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHCHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,D} -7 H 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 0 0 {1,S} {7,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24286,17 +22871,13 @@ n = -0.41, Ea = (22860, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24304,42 +22885,42 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24347,17 +22928,13 @@ n = -0.3, Ea = (-131, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24365,34 +22942,34 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -24400,17 +22977,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24418,34 +22991,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -24453,17 +23026,13 @@ n = 0.86, Ea = (22153, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24471,24 +23040,24 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24496,17 +23065,13 @@ n = 0, Ea = (68100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24514,34 +23079,34 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -24549,17 +23114,13 @@ n = 0, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24567,34 +23128,34 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24602,17 +23163,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24620,30 +23177,30 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24651,17 +23208,13 @@ n = -6.52, Ea = (15200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24669,30 +23222,30 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, duplicate = True, @@ -24701,17 +23254,13 @@ n = -8.65, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24719,30 +23268,30 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -24751,17 +23300,13 @@ n = -14.67, Ea = (26000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24769,34 +23314,34 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -24804,17 +23349,13 @@ n = 1.8, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24822,36 +23363,36 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24859,17 +23400,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24877,40 +23414,40 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24918,17 +23455,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24936,38 +23469,38 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24975,17 +23508,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24993,34 +23522,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25028,17 +23557,13 @@ n = 1.1, Ea = (13644, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25046,34 +23571,34 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25081,17 +23606,13 @@ n = 2, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25099,34 +23620,34 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25134,17 +23655,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25152,34 +23669,34 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25187,17 +23704,13 @@ n = 0, Ea = (2250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25205,36 +23718,36 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25242,17 +23755,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25260,40 +23769,40 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, reversible = False, @@ -25302,17 +23811,13 @@ n = 0, Ea = (41900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25320,40 +23825,40 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25361,17 +23866,13 @@ n = 0, Ea = (7700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25379,38 +23880,38 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25418,17 +23919,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25436,24 +23933,24 @@ reactant1 = """ cC3H4 -1 C 0 {2,S} {3,S} {4,S} {6,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,D} -5 H 0 {4,S} -6 C 0 {1,S} {4,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {1,S} {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25461,17 +23958,13 @@ n = 0, Ea = (50450, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25479,24 +23972,24 @@ reactant1 = """ cC3H4 -1 C 0 {2,S} {3,S} {4,S} {6,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,D} -5 H 0 {4,S} -6 C 0 {1,S} {4,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {1,S} {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25504,17 +23997,13 @@ n = 0, Ea = (43730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25522,32 +24011,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25555,17 +24044,13 @@ n = 0, Ea = (6621, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25573,32 +24058,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25606,17 +24091,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25624,34 +24105,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25659,17 +24140,13 @@ n = 0, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25677,38 +24154,38 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25716,17 +24193,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25734,39 +24207,40 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ C3H2 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 1 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5200000000000.0, 's^-1'), n=0, Ea=(78447, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5200000000000.0, 's^-1'), + n = 0, + Ea = (78447, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25774,32 +24248,32 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H2 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 1 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25807,17 +24281,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25825,32 +24295,32 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25858,17 +24328,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25876,34 +24342,34 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H2 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 1 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25911,17 +24377,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25929,34 +24391,34 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25964,17 +24426,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25982,34 +24440,34 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -26017,17 +24475,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26035,36 +24489,36 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26072,17 +24526,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26090,36 +24540,36 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26127,17 +24577,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26145,47 +24591,48 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=1.7, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 1.7, + Ea = (1500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26193,36 +24640,36 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -26230,17 +24677,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26248,36 +24691,36 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -26285,17 +24728,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26303,30 +24742,30 @@ reactant1 = """ C3H2 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 1 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 2S {3,D} +1 C 1 0 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 C 2S 0 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26334,17 +24773,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26352,30 +24787,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H2 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 1 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -26383,17 +24818,13 @@ n = 0, Ea = (-121, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26401,30 +24832,30 @@ reactant1 = """ C3H2 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 1 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -26432,17 +24863,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26450,32 +24877,32 @@ reactant1 = """ C3H2 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 1 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -26483,17 +24910,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26501,36 +24924,36 @@ reactant1 = """ C3H2 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 1 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 C 1 0 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -26538,17 +24961,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26556,28 +24975,28 @@ reactant1 = """ C3H -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 2S {3,D} +1 C 1 0 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 C 2S 0 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -26585,17 +25004,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26603,30 +25018,30 @@ reactant1 = """ C3H -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 2S {3,D} +1 C 1 0 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 C 2S 0 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -26634,17 +25049,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26652,36 +25063,36 @@ reactant1 = """ CH2CHCHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,D} -7 H 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 0 0 {1,S} {7,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -26689,17 +25100,13 @@ n = 0, Ea = (3500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26707,36 +25114,36 @@ reactant1 = """ CH2CHCHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,D} -7 H 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 0 0 {1,S} {7,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 1 {4,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26744,17 +25151,13 @@ n = 0, Ea = (4200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26762,36 +25165,36 @@ reactant1 = """ CH2CHCHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,D} -7 H 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 0 0 {1,S} {7,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHCO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 1 {4,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26799,17 +25202,13 @@ n = 0, Ea = (1970, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26817,40 +25216,40 @@ reactant1 = """ CH2CHCHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,D} -7 H 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 0 0 {1,S} {7,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -26858,17 +25257,13 @@ n = 1.76, Ea = (76, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26876,38 +25271,38 @@ reactant1 = """ CH2CHCHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,D} -7 H 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 0 0 {1,S} {7,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHCO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 1 {4,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26915,17 +25310,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26933,38 +25324,38 @@ reactant1 = """ CH2CHCHO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,D} -7 H 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 0 0 {1,S} {7,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHCO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 1 {4,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26972,17 +25363,13 @@ n = 0, Ea = (36000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26990,28 +25377,28 @@ reactant1 = """ CH2CHCO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 1 {4,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27019,17 +25406,13 @@ n = 0, Ea = (34000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27037,34 +25420,34 @@ reactant1 = """ CH2CHCO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 1 {4,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27072,17 +25455,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27090,36 +25469,36 @@ reactant1 = """ CH2CHCO -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 1 {4,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27127,17 +25506,13 @@ n = -2.72, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27145,26 +25520,26 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27172,17 +25547,13 @@ n = 0.72, Ea = (650, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27190,26 +25561,26 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27217,17 +25588,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27235,28 +25602,28 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27264,17 +25631,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27282,28 +25645,28 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27311,17 +25674,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27329,30 +25688,30 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27360,17 +25719,13 @@ n = 0, Ea = (3100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27378,43 +25733,44 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(44000, 'cm^3/(mol*s)'), n=2.64, Ea=(4040, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (44000, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (4040, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27422,28 +25778,28 @@ reactant1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27451,17 +25807,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27469,26 +25821,26 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27496,17 +25848,13 @@ n = 0, Ea = (362, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27514,26 +25862,26 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27541,17 +25889,13 @@ n = -0.52, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27559,43 +25903,44 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.9, 'cm^3/(mol*s)'), n=3.32, Ea=(3044, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.9, 'cm^3/(mol*s)'), + n = 3.32, + Ea = (3044, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27603,43 +25948,44 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.26, Ea=(4983, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19, 'cm^3/(mol*s)'), + n = 3.26, + Ea = (4983, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27647,41 +25993,42 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(13000, 'cm^3/(mol*s)'), n=2.76, Ea=(29770, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13000, 'cm^3/(mol*s)'), + n = 2.76, + Ea = (29770, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27689,41 +26036,42 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(2.4, 'cm^3/(mol*s)'), n=3.73, Ea=(32400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.4, 'cm^3/(mol*s)'), + n = 3.73, + Ea = (32400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27731,34 +26079,34 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27766,17 +26114,13 @@ n = 0, Ea = (27599, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27784,30 +26128,30 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27815,17 +26159,13 @@ n = 0.73, Ea = (20900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27833,28 +26173,28 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27862,17 +26202,13 @@ n = 0.86, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27880,28 +26216,28 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27909,17 +26245,13 @@ n = 1.89, Ea = (3850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27927,28 +26259,28 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27956,17 +26288,13 @@ n = 0, Ea = (5960, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27974,30 +26302,30 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28005,17 +26333,13 @@ n = 0, Ea = (-520, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28023,32 +26347,32 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28056,17 +26380,13 @@ n = 0, Ea = (32700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28074,51 +26394,52 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.35, 'cm^3/(mol*s)'), n=3.64, Ea=(12140, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.35, 'cm^3/(mol*s)'), + n = 3.64, + Ea = (12140, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28126,28 +26447,28 @@ reactant1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28155,17 +26476,13 @@ n = 1.5, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28173,30 +26490,30 @@ reactant1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28204,17 +26521,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28222,28 +26535,28 @@ reactant1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28251,17 +26564,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28269,28 +26578,28 @@ reactant1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28298,17 +26607,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28316,30 +26621,30 @@ reactant1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28347,17 +26652,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28365,36 +26666,36 @@ reactant1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28402,17 +26703,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28420,36 +26717,36 @@ reactant1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28457,17 +26754,13 @@ n = 0, Ea = (2940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28475,30 +26768,30 @@ reactant1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28506,17 +26799,13 @@ n = 1.5, Ea = (16400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28524,43 +26813,44 @@ reactant1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(61, 'cm^3/(mol*s)'), n=3.3, Ea=(6285, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (61, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (6285, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28568,43 +26858,44 @@ reactant1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(380000, 'cm^3/(mol*s)'), n=2.3, Ea=(6976, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (380000, 'cm^3/(mol*s)'), + n = 2.3, + Ea = (6976, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28612,32 +26903,32 @@ reactant1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28645,17 +26936,13 @@ n = 0, Ea = (-1240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28663,26 +26950,26 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -28701,17 +26988,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28719,26 +27002,26 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28746,17 +27029,13 @@ n = 0, Ea = (27679, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28764,26 +27043,26 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28791,17 +27070,13 @@ n = 0, Ea = (15936, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28809,41 +27084,42 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.013, 'cm^3/(mol*s)'), n=4.72, Ea=(36560, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.013, 'cm^3/(mol*s)'), + n = 4.72, + Ea = (36560, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28851,28 +27127,28 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28880,17 +27156,13 @@ n = 4.33, Ea = (25080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28898,28 +27170,28 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28927,17 +27199,13 @@ n = 2.23, Ea = (46280, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28945,38 +27213,34 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(2.2e+16, 'cm^3/(mol*s)'), n=0, Ea=(93470, 'cal/mol'), T0=(1, 'K')), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28984,28 +27248,28 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29013,17 +27277,13 @@ n = 2.39, Ea = (10171, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29031,28 +27291,28 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29060,17 +27320,13 @@ n = 1.94, Ea = (6460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29078,30 +27334,30 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29109,17 +27365,13 @@ n = 2.04, Ea = (566, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29127,32 +27379,32 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29160,17 +27412,13 @@ n = 0, Ea = (22000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29178,39 +27426,40 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(720000, 'cm^3/(mol*s)'), n=2.32, Ea=(799, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (720000, 'cm^3/(mol*s)'), + n = 2.32, + Ea = (799, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29218,26 +27467,26 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -29245,17 +27494,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29263,26 +27508,26 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29290,17 +27535,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29308,41 +27549,42 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4000000.0, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4000000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29350,30 +27592,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29381,17 +27623,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29399,30 +27637,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29430,17 +27668,13 @@ n = 1.94, Ea = (-1152, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29448,28 +27682,28 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -29477,17 +27711,13 @@ n = 0.48, Ea = (29586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29495,28 +27725,28 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29524,17 +27754,13 @@ n = 1.23, Ea = (35100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29542,30 +27768,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29573,17 +27799,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29591,28 +27813,28 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -29620,17 +27842,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29638,41 +27856,42 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(2444, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (2444, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29680,30 +27899,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -29711,17 +27930,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29729,30 +27944,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -29760,17 +27975,13 @@ n = 1.63, Ea = (-1250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29778,28 +27989,28 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29807,17 +28018,13 @@ n = -2.654, Ea = (1258, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29825,28 +28032,28 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29854,17 +28061,13 @@ n = 0.425, Ea = (-814, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29872,45 +28075,46 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(71, 'cm^3/(mol*s)'), n=3.02, Ea=(-4940, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (71, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (-4940, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29918,30 +28122,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29949,17 +28153,13 @@ n = -1.44, Ea = (268, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29967,30 +28167,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -29998,17 +28198,13 @@ n = -1.44, Ea = (268, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30016,24 +28212,24 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ N -1 N 3 +1 N 3Q 1 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30041,17 +28237,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30059,24 +28251,24 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -30084,17 +28276,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30102,26 +28290,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -30129,17 +28317,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30147,26 +28331,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ N -1 N 3 +1 N 3Q 1 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30174,17 +28358,13 @@ n = 0.5, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30192,39 +28372,40 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, - kinetics = Arrhenius(A=(460000, 'cm^3/(mol*s)'), n=2, Ea=(6500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (460000, 'cm^3/(mol*s)'), + n = 2, + Ea = (6500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30232,26 +28413,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30259,17 +28440,13 @@ n = 1.5, Ea = (100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30277,30 +28454,30 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -30308,17 +28485,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30326,24 +28499,24 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -30351,17 +28524,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30369,26 +28538,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -30396,17 +28565,13 @@ n = -0.4, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30414,26 +28579,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30441,17 +28606,13 @@ n = -0.23, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30459,30 +28620,30 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30490,17 +28651,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30508,28 +28665,28 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30537,17 +28694,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30555,24 +28708,24 @@ reactant1 = """ N -1 N 3 +1 N 3Q 1 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -30580,17 +28733,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30598,24 +28747,24 @@ reactant1 = """ N -1 N 3 +1 N 3Q 1 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -30623,17 +28772,13 @@ n = 1, Ea = (6280, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30641,24 +28786,24 @@ reactant1 = """ N -1 N 3 +1 N 3Q 1 """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -30666,17 +28811,13 @@ n = 0.3, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30684,33 +28825,34 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(65000000.0, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (65000000.0, 's^-1'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30718,26 +28860,26 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30745,17 +28887,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30763,26 +28901,26 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -30790,17 +28928,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30808,26 +28942,26 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30835,17 +28969,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30853,26 +28983,26 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30880,17 +29010,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30898,28 +29024,28 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30927,17 +29053,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30945,28 +29067,28 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30974,17 +29096,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30992,32 +29110,32 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31025,17 +29143,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31043,28 +29157,28 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31072,17 +29186,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31090,30 +29200,30 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31121,17 +29231,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31139,28 +29245,28 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -31168,17 +29274,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31186,26 +29288,26 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ N2H4 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31213,17 +29315,13 @@ n = -11.3, Ea = (11882, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31231,32 +29329,32 @@ reactant1 = """ N2H4 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31264,17 +29362,13 @@ n = 0, Ea = (2500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31282,32 +29376,32 @@ reactant1 = """ N2H4 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31315,17 +29409,13 @@ n = 0, Ea = (-1270, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31333,32 +29423,32 @@ reactant1 = """ N2H4 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31366,17 +29456,13 @@ n = 1.5, Ea = (2851, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31384,34 +29470,34 @@ reactant1 = """ N2H4 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31419,17 +29505,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31437,36 +29519,36 @@ reactant1 = """ N2H4 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31474,17 +29556,13 @@ n = 0, Ea = (1500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31492,37 +29570,38 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(3.6e+47, 's^-1'), n=-10.38, Ea=(69009, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.6e+47, 's^-1'), + n = -10.38, + Ea = (69009, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31530,30 +29609,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -31561,17 +29640,13 @@ n = -0.03, Ea = (10084, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31579,30 +29654,30 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31610,17 +29685,13 @@ n = 1.5, Ea = (-10, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31628,30 +29699,30 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31659,17 +29730,13 @@ n = 1.5, Ea = (-646, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31677,30 +29744,30 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -31708,17 +29775,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31726,34 +29789,34 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, reversible = False, @@ -31762,17 +29825,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31780,32 +29839,32 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31813,17 +29872,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31831,32 +29886,32 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31864,17 +29919,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31882,32 +29933,32 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -31915,17 +29966,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31933,47 +29980,48 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31981,47 +30029,48 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ N2H4 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(2126, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (2126, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32029,34 +30078,34 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32064,17 +30113,13 @@ n = 1.94, Ea = (-1152, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32082,34 +30127,34 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32117,17 +30162,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32135,32 +30176,32 @@ reactant1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32168,17 +30209,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32186,41 +30223,42 @@ reactant1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(85000, 'cm^3/(mol*s)'), n=2.63, Ea=(230, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (85000, 'cm^3/(mol*s)'), + n = 2.63, + Ea = (230, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32228,28 +30266,28 @@ reactant1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32257,17 +30295,13 @@ n = 1.5, Ea = (497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32275,28 +30309,28 @@ reactant1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -32304,17 +30338,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32322,43 +30352,44 @@ reactant1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(59, 'cm^3/(mol*s)'), n=3.4, Ea=(1360, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (59, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (1360, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32366,45 +30397,46 @@ reactant1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.088, 'cm^3/(mol*s)'), n=4.05, Ea=(1610, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.088, 'cm^3/(mol*s)'), + n = 4.05, + Ea = (1610, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32412,30 +30444,30 @@ reactant1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32443,17 +30475,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32461,30 +30489,30 @@ reactant1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32492,17 +30520,13 @@ n = 0, Ea = (11922, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32510,30 +30534,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32541,17 +30565,13 @@ n = -3.08, Ea = (3368, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32559,35 +30579,36 @@ reactant1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(3.4e+26, 's^-1'), n=-4.83, Ea=(46228, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.4e+26, 's^-1'), + n = -4.83, + Ea = (46228, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32595,28 +30616,28 @@ reactant1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32624,17 +30645,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32642,28 +30659,28 @@ reactant1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -32671,17 +30688,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32689,28 +30702,28 @@ reactant1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32718,17 +30731,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32736,28 +30745,28 @@ reactant1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -32765,17 +30774,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32783,30 +30788,30 @@ reactant1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32814,17 +30819,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32832,34 +30833,34 @@ reactant1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, reversible = False, @@ -32868,17 +30869,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32886,36 +30883,36 @@ reactant1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -32924,17 +30921,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32942,45 +30935,46 @@ reactant1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32988,30 +30982,30 @@ reactant1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33019,17 +31013,13 @@ n = 0, Ea = (5961, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33037,32 +31027,32 @@ reactant1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33070,17 +31060,13 @@ n = 1.94, Ea = (-1152, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33088,28 +31074,28 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33117,17 +31103,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33135,28 +31117,28 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33164,17 +31146,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33182,28 +31160,28 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33211,17 +31189,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33229,30 +31203,30 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33260,17 +31234,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33278,45 +31248,46 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33324,30 +31295,30 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33355,17 +31326,13 @@ n = 0, Ea = (25000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33373,32 +31340,32 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33406,17 +31373,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33424,43 +31387,44 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(20000, 'cm^3/(mol*s)'), n=2, Ea=(13000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (20000, 'cm^3/(mol*s)'), + n = 2, + Ea = (13000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33468,32 +31432,32 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -33501,17 +31465,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33519,28 +31479,28 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33548,17 +31508,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33566,28 +31522,28 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33595,17 +31551,13 @@ n = 1.5, Ea = (378, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33613,28 +31565,28 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -33653,17 +31605,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33671,30 +31619,30 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33702,17 +31650,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33720,45 +31664,46 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.69, Ea=(-1600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33766,30 +31711,30 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33797,17 +31742,13 @@ n = 0, Ea = (25000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33815,45 +31756,46 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(10, 'cm^3/(mol*s)'), n=3.46, Ea=(-467, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (10, 'cm^3/(mol*s)'), + n = 3.46, + Ea = (-467, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33861,32 +31803,32 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 1 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -33894,17 +31836,13 @@ n = -1.08, Ea = (1113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33912,32 +31850,32 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -33945,17 +31883,13 @@ n = 1.94, Ea = (-1152, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33963,32 +31897,32 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -33996,17 +31930,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34014,32 +31944,32 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product3 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -34047,17 +31977,13 @@ n = -2.6, Ea = (124890, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34065,39 +31991,40 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.6, Ea=(1908, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (110000, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (1908, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34105,39 +32032,40 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.64, Ea=(4980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (4980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34145,26 +32073,26 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34172,17 +32100,13 @@ n = 0.4, Ea = (20665, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34190,39 +32114,40 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(3500, 'cm^3/(mol*s)'), n=2.64, Ea=(4980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3500, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (4980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34230,28 +32155,28 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34259,17 +32184,13 @@ n = 1.83, Ea = (10300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34277,41 +32198,42 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(59000, 'cm^3/(mol*s)'), n=2.4, Ea=(12500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (59000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (12500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34319,41 +32241,42 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(0.002, 'cm^3/(mol*s)'), n=4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.002, 'cm^3/(mol*s)'), + n = 4, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34361,41 +32284,42 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.00078, 'cm^3/(mol*s)'), n=4, Ea=(4000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.00078, 'cm^3/(mol*s)'), + n = 4, + Ea = (4000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34403,28 +32327,28 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -34432,17 +32356,13 @@ n = 0, Ea = (75100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34450,28 +32370,28 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ NCCN -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 N 0 1 {1,T} +4 N 0 1 {2,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -34479,17 +32399,13 @@ n = 1.71, Ea = (1530, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34497,26 +32413,26 @@ reactant1 = """ HNC -1 H 0 {2,S} -2 N 0 {1,S} {3,T} -3 C 0 {2,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -34524,17 +32440,13 @@ n = 0, Ea = (3600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34542,26 +32454,26 @@ reactant1 = """ HNC -1 H 0 {2,S} -2 N 0 {1,S} {3,T} -3 C 0 {2,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -34569,17 +32481,13 @@ n = 0, Ea = (2200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34587,28 +32495,28 @@ reactant1 = """ HNC -1 H 0 {2,S} -2 N 0 {1,S} {3,T} -3 C 0 {2,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -34616,17 +32524,13 @@ n = 0, Ea = (3700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34634,28 +32538,28 @@ reactant1 = """ HNC -1 H 0 {2,S} -2 N 0 {1,S} {3,T} -3 C 0 {2,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ NCCN -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 N 0 1 {1,T} +4 N 0 1 {2,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -34663,17 +32567,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34681,24 +32581,24 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -34706,17 +32606,13 @@ n = 0.46, Ea = (723, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34724,26 +32620,26 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -34751,17 +32647,13 @@ n = -0.437, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34769,26 +32661,26 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -34796,17 +32688,13 @@ n = 0, Ea = (-417, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34814,39 +32702,40 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.8e+17, 'cm^3/(mol*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.8e+17, 'cm^3/(mol*s)'), + n = -2, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34854,26 +32743,26 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -34881,17 +32770,13 @@ n = 0, Ea = (42100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34899,28 +32784,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -34928,17 +32813,13 @@ n = -0.752, Ea = (344, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34946,28 +32827,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -34975,17 +32856,13 @@ n = -0.752, Ea = (344, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34993,28 +32870,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -35022,17 +32899,13 @@ n = -0.752, Ea = (344, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35040,28 +32913,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -35069,17 +32942,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35087,30 +32956,30 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35118,17 +32987,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35136,41 +33001,42 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(3800, 'cm^3/(mol*s)'), n=2.6, Ea=(3700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3800, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (3700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35178,30 +33044,30 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35209,17 +33075,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35227,28 +33089,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -35256,17 +33118,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35274,41 +33132,42 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(36000, 'cm^3/(mol*s)'), n=2.49, Ea=(2345, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (36000, 'cm^3/(mol*s)'), + n = 2.49, + Ea = (2345, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35316,28 +33175,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35345,17 +33204,13 @@ n = 1.66, Ea = (13900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35363,28 +33218,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35392,17 +33247,13 @@ n = 2.11, Ea = (11430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35410,28 +33261,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -35439,17 +33290,13 @@ n = 1.41, Ea = (8520, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35457,28 +33304,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -35486,17 +33333,13 @@ n = 1.57, Ea = (44012, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35504,30 +33347,30 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35535,17 +33378,13 @@ n = 1.5, Ea = (3600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35553,32 +33392,32 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35586,17 +33425,13 @@ n = 0, Ea = (22000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35604,30 +33439,30 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -35635,17 +33470,13 @@ n = 0, Ea = (35000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35653,30 +33484,30 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35684,17 +33515,13 @@ n = 0, Ea = (23700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35702,28 +33529,28 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -35731,17 +33558,13 @@ n = 0.84, Ea = (1917, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35749,28 +33572,28 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -35778,17 +33601,13 @@ n = 0.61, Ea = (2076, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35796,28 +33615,28 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35825,17 +33644,13 @@ n = 1.5, Ea = (6617, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35843,28 +33658,28 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -35872,17 +33687,13 @@ n = 1.5, Ea = (4133, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35890,43 +33701,44 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-248, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-248, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35934,45 +33746,46 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(3646, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (3646, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -35980,35 +33793,36 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, - kinetics = Arrhenius(A=(4.2e+31, 's^-1'), n=-6.12, Ea=(61210, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.2e+31, 's^-1'), + n = -6.12, + Ea = (61210, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36016,28 +33830,28 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36045,17 +33859,13 @@ n = 0.841, Ea = (8612, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36063,28 +33873,28 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -36092,17 +33902,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36110,30 +33916,30 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -36141,17 +33947,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36159,28 +33961,28 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36188,17 +33990,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36206,34 +34004,34 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36241,17 +34039,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36259,34 +34053,34 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36294,17 +34088,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36312,30 +34102,30 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36343,17 +34133,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36361,30 +34147,30 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -36392,17 +34178,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36410,26 +34192,26 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36437,17 +34219,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36455,26 +34233,26 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -36482,17 +34260,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36500,28 +34274,28 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HON -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 N 2S {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 N 2S 1 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -36529,17 +34303,13 @@ n = -0.07, Ea = (5126, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36547,32 +34317,32 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -36580,17 +34350,13 @@ n = -0.05, Ea = (18042, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36598,30 +34364,30 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36629,17 +34395,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36647,28 +34409,28 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -36676,17 +34438,13 @@ n = 0, Ea = (20000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36694,41 +34452,42 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(4e+19, 'cm^3/(mol*s)'), n=-2.19, Ea=(1743, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4e+19, 'cm^3/(mol*s)'), + n = -2.19, + Ea = (1743, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36736,28 +34495,28 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -36765,17 +34524,13 @@ n = -2.74, Ea = (1824, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36783,34 +34538,34 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -36818,17 +34573,13 @@ n = 0, Ea = (-707, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36836,30 +34587,30 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -36867,17 +34618,13 @@ n = 0, Ea = (-707, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36885,30 +34632,30 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -36916,17 +34663,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36934,32 +34677,32 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -36967,17 +34710,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36985,26 +34724,26 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -37012,17 +34751,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37030,45 +34765,46 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(28000, 'cm^3/(mol*s)'), n=2.48, Ea=(980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (28000, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37076,34 +34812,34 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -37111,17 +34847,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37129,35 +34861,36 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(4e+28, 's^-1'), n=-6.03, Ea=(29897, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4e+28, 's^-1'), + n = -6.03, + Ea = (29897, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37165,28 +34898,28 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37194,17 +34927,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37212,28 +34941,28 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37241,17 +34970,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37259,30 +34984,30 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -37301,17 +35026,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37319,30 +35040,30 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -37350,17 +35071,13 @@ n = 0, Ea = (5961, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37368,32 +35085,32 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37401,17 +35118,13 @@ n = 1.94, Ea = (-1152, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37419,28 +35132,28 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -37448,17 +35161,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37466,35 +35175,36 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(6.1e+28, 's^-1'), n=-5.69, Ea=(24271, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6.1e+28, 's^-1'), + n = -5.69, + Ea = (24271, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37502,28 +35212,28 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -37531,17 +35241,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37549,28 +35255,28 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37578,17 +35284,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37596,28 +35298,28 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -37625,17 +35327,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37643,28 +35341,28 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37672,17 +35370,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37690,30 +35384,30 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -37721,17 +35415,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37739,28 +35429,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -37768,17 +35458,13 @@ n = 0, Ea = (33800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37786,28 +35472,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -37815,17 +35501,13 @@ n = 0, Ea = (20237, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37833,32 +35515,32 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -37866,17 +35548,13 @@ n = 5.64, Ea = (9220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37884,45 +35562,46 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.11, 'cm^3/(mol*s)'), n=4.22, Ea=(19850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.11, 'cm^3/(mol*s)'), + n = 4.22, + Ea = (19850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37930,28 +35609,28 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -37959,17 +35638,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -37977,34 +35652,34 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -38012,17 +35687,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38030,30 +35701,30 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -38061,17 +35732,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38079,34 +35746,34 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38114,17 +35781,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38132,43 +35795,44 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.58, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.58, 'cm^3/(mol*s)'), + n = 3.84, + Ea = (115, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38176,34 +35840,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38211,17 +35875,13 @@ n = 0, Ea = (45800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38229,34 +35889,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38264,17 +35924,13 @@ n = 0, Ea = (37600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38282,32 +35938,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -38315,17 +35971,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38333,32 +35985,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38366,17 +36018,13 @@ n = 0, Ea = (8400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38384,49 +36032,50 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(150, 'cm^3/(mol*s)'), n=3.32, Ea=(20035, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (150, 'cm^3/(mol*s)'), + n = 3.32, + Ea = (20035, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38434,49 +36083,50 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2400, 'cm^3/(mol*s)'), n=2.9, Ea=(27470, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2400, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (27470, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38484,32 +36134,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, duplicate = True, @@ -38523,17 +36173,13 @@ ), Arrhenius(A=(2.5e+18, 'cm^3/(mol*s)'), n=-2.56, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38541,34 +36187,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -38576,17 +36222,13 @@ n = 0, Ea = (2285, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38594,34 +36236,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38629,17 +36271,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38647,32 +36285,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -38680,17 +36318,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38698,34 +36332,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -38733,17 +36367,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38751,34 +36381,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38786,17 +36416,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38804,34 +36430,34 @@ reactant1 = """ CH3OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38839,17 +36465,13 @@ n = 0, Ea = (-715, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38857,40 +36479,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38898,17 +36520,13 @@ n = 0, Ea = (41400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38916,40 +36534,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -38957,17 +36575,13 @@ n = 0, Ea = (33200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -38975,38 +36589,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39014,17 +36628,13 @@ n = -0.2, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39032,36 +36642,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39069,17 +36679,13 @@ n = 0, Ea = (41400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39087,36 +36693,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39124,17 +36730,13 @@ n = 0, Ea = (33200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39142,32 +36744,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -39175,17 +36777,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39193,34 +36791,34 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39228,17 +36826,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39246,40 +36840,40 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39287,17 +36881,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39305,38 +36895,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -39344,17 +36934,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39362,40 +36948,40 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -39403,17 +36989,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39421,36 +37003,36 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -39458,17 +37040,13 @@ n = 0, Ea = (-159, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39476,40 +37054,40 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -39518,17 +37096,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39536,44 +37110,44 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -39582,17 +37156,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39600,36 +37170,36 @@ reactant1 = """ CH2CHOO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 0 {4,S} {7,S} -7 O 1 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39637,17 +37207,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39655,46 +37221,46 @@ reactant1 = """ HOCH2CH2OO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 C 0 {3,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 O 0 {6,S} {10,S} -10 O 1 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 1 2 {4,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product3 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, reversible = False, @@ -39703,17 +37269,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39721,34 +37283,34 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39756,17 +37318,13 @@ n = 0, Ea = (3730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39774,34 +37332,34 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39809,17 +37367,13 @@ n = 0, Ea = (3730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39827,47 +37381,48 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(540, 'cm^3/(mol*s)'), n=3.5, Ea=(5200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (540, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (5200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39875,34 +37430,34 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39910,17 +37465,13 @@ n = 0, Ea = (5350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39928,36 +37479,36 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -39965,17 +37516,13 @@ n = 0, Ea = (57000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -39983,36 +37530,36 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40020,17 +37567,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40038,49 +37581,50 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (500000, 'cm^3/(mol*s)'), + n = 2, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40088,38 +37632,38 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40127,17 +37671,13 @@ n = 0, Ea = (23000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40145,53 +37685,54 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.55, 'cm^3/(mol*s)'), n=4, Ea=(8300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.55, 'cm^3/(mol*s)'), + n = 4, + Ea = (8300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40199,42 +37740,42 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40242,17 +37783,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40260,38 +37797,38 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -40299,17 +37836,13 @@ n = 0, Ea = (32000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40317,39 +37850,40 @@ reactant1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(10000000000000.0, 's^-1'), n=0, Ea=(36000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (10000000000000.0, 's^-1'), + n = 0, + Ea = (36000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40357,32 +37891,32 @@ reactant1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40390,17 +37924,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40408,32 +37938,32 @@ reactant1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40441,17 +37971,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40459,34 +37985,34 @@ reactant1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40494,17 +38020,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40512,34 +38034,34 @@ reactant1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -40547,17 +38069,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40565,34 +38083,34 @@ reactant1 = """ CH3ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -40600,17 +38118,13 @@ n = 0, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40618,38 +38132,38 @@ reactant1 = """ CH3ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product3 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -40657,17 +38171,13 @@ n = 0, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40675,34 +38185,34 @@ reactant1 = """ CH3ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40710,17 +38220,13 @@ n = 0, Ea = (5210, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40728,36 +38234,36 @@ reactant1 = """ CH3ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40765,17 +38271,13 @@ n = 0, Ea = (3505, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40783,36 +38285,36 @@ reactant1 = """ CH3ONO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,S} {8,D} -7 O 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 N 0 0 {3,S} {7,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {2,S} +8 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -40820,17 +38322,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40838,36 +38336,36 @@ reactant1 = """ CH3ONO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,S} {8,D} -7 O 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 N 0 0 {3,S} {7,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {2,S} +8 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40875,17 +38373,13 @@ n = 0, Ea = (5260, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40893,38 +38387,38 @@ reactant1 = """ CH3ONO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,S} {8,D} -7 O 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 N 0 0 {3,S} {7,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {2,S} +8 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40932,17 +38426,13 @@ n = 0, Ea = (2027, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -40950,42 +38440,42 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40993,17 +38483,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41011,42 +38497,42 @@ reactant1 = """ CH3CH2ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 N 0 {8,S} {10,D} -10 O 0 {9,D} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 N 0 1 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41054,17 +38540,13 @@ n = 0, Ea = (3505, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41072,44 +38554,44 @@ reactant1 = """ CH3CH2ONO2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 N 0 {4,S} {10,S} {11,D} -4 O 0 {1,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 O 0 {3,S} -11 O 0 {3,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 N 0 0 {4,S} {10,S} {11,D} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 3 {3,S} +11 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, degeneracy = 1, duplicate = True, @@ -41128,17 +38610,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41146,28 +38624,28 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -41175,17 +38653,13 @@ n = 2.16, Ea = (26900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41193,32 +38667,32 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -41226,17 +38700,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41244,30 +38714,30 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -41275,17 +38745,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41293,47 +38759,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(710000, 'cm^3/(mol*s)'), n=2, Ea=(9300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (710000, 'cm^3/(mol*s)'), + n = 2, + Ea = (9300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41341,32 +38808,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41374,17 +38841,13 @@ n = 0, Ea = (20000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41392,45 +38855,46 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(62000, 'cm^3/(mol*s)'), n=2.64, Ea=(-437, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (62000, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (-437, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41438,34 +38902,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -41473,17 +38937,13 @@ n = 0, Ea = (8120, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41491,28 +38951,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -41520,17 +38980,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41538,43 +38994,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.15, 'cm^3/(mol*s)'), n=3.52, Ea=(3950, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.15, 'cm^3/(mol*s)'), + n = 3.52, + Ea = (3950, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41582,43 +39039,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.15, 'cm^3/(mol*s)'), n=3.52, Ea=(3950, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.15, 'cm^3/(mol*s)'), + n = 3.52, + Ea = (3950, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41626,30 +39084,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ CH2CN -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,T} -5 N 0 {4,T} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {2,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -41657,17 +39115,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41675,34 +39129,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 0 1 {2,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41710,17 +39164,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41728,26 +39178,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -41755,17 +39205,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41773,28 +39219,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -41802,17 +39248,13 @@ n = 0, Ea = (-378, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41820,28 +39262,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41849,17 +39291,13 @@ n = 0, Ea = (-378, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41867,30 +39305,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -41898,17 +39336,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41916,28 +39350,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41945,17 +39379,13 @@ n = 0, Ea = (74000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -41963,28 +39393,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -41992,17 +39422,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42010,28 +39436,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -42039,17 +39465,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42057,30 +39479,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -42088,17 +39510,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42106,34 +39524,34 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -42141,17 +39559,13 @@ n = 0, Ea = (-630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42159,24 +39573,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -42184,17 +39598,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42202,26 +39612,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -42229,17 +39639,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42247,26 +39653,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -42274,17 +39680,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42292,26 +39694,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -42319,17 +39721,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42337,28 +39735,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -42366,17 +39764,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42384,28 +39778,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -42413,17 +39807,13 @@ n = 0, Ea = (-511, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42431,26 +39821,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -42458,17 +39848,13 @@ n = 1.42, Ea = (20723, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42476,24 +39862,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -42501,17 +39887,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42519,24 +39901,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -42544,17 +39926,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42562,26 +39940,26 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -42589,17 +39967,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42607,24 +39981,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -42632,17 +40006,13 @@ n = 0, Ea = (46000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42650,32 +40020,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ CH2CN -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,T} -5 N 0 {4,T} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {2,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42683,17 +40053,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42701,40 +40067,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42742,17 +40108,13 @@ n = 1.8, Ea = (6300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42760,38 +40122,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -42799,17 +40161,13 @@ n = 2.77, Ea = (-1788, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42817,40 +40175,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -42858,17 +40216,13 @@ n = 6.89, Ea = (-2910, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42876,34 +40230,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -42911,17 +40265,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42929,34 +40279,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -42964,17 +40314,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42982,36 +40328,36 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43019,17 +40365,13 @@ n = 0, Ea = (3950, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43037,34 +40379,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -43072,17 +40414,13 @@ n = -0.24, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43090,32 +40428,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -43123,17 +40461,13 @@ n = -3.382, Ea = (1025, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43141,32 +40475,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -43174,17 +40508,13 @@ n = 0, Ea = (1815, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43192,32 +40522,32 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43225,17 +40555,13 @@ n = 0, Ea = (-735, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43243,28 +40569,28 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -43272,17 +40598,13 @@ n = 0, Ea = (570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43290,26 +40612,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -43317,17 +40639,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43335,26 +40653,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -43362,17 +40680,13 @@ n = 0, Ea = (41730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43380,28 +40694,28 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -43409,17 +40723,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43427,30 +40737,30 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -43458,17 +40768,13 @@ n = 0.089, Ea = (-457, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43476,30 +40782,30 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -43507,17 +40813,13 @@ n = -0.75, Ea = (-90, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43525,32 +40827,32 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -43558,17 +40860,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43576,28 +40874,28 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43605,17 +40903,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43623,26 +40917,26 @@ reactant1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -43650,17 +40944,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43668,26 +40958,26 @@ reactant1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -43695,17 +40985,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43713,28 +40999,28 @@ reactant1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -43742,17 +41028,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43760,41 +41042,42 @@ reactant1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6000000000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6000000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43802,32 +41085,32 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 0 1 {2,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43835,17 +41118,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43853,32 +41132,32 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 0 1 {2,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CN -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,T} -5 N 0 {4,T} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {2,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43886,17 +41165,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43904,45 +41179,46 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 0 1 {2,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.64, Ea=(4980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (4980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43950,34 +41226,34 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 0 1 {2,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CN -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,T} -5 N 0 {4,T} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {2,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -43985,17 +41261,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44003,30 +41275,30 @@ reactant1 = """ CH2CN -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,T} -5 N 0 {4,T} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {2,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -44034,17 +41306,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44052,34 +41320,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.0, 'O': 0.0, 'N#N': 0.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44087,34 +41351,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(6.2e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44122,20 +41382,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -44155,17 +41415,13 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.0, '[O][O]': 0.78, 'O': 11.0, 'N#N': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44173,18 +41429,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -44195,17 +41451,13 @@ T0 = (1, 'K'), ), efficiencies = {'[O][O]': 1.5, 'O': 10.0, 'N#N': 1.5}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44213,36 +41465,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.5e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.73, 'O': 12.0, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44250,22 +41498,22 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -44281,17 +41529,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.5, 'O': 12.0, '[Ar]': 0.64}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44299,20 +41543,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -44332,18 +41576,14 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44351,22 +41591,22 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Lindemann( @@ -44383,17 +41623,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44401,22 +41637,22 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Lindemann( @@ -44428,17 +41664,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44446,24 +41678,24 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -44484,17 +41716,13 @@ T1 = (3230, 'K'), T2 = (1e+30, 'K'), efficiencies = {'CC': 4.8, 'C': 1.9}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44502,22 +41730,22 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -44533,17 +41761,13 @@ T1 = (1995, 'K'), T2 = (5590, 'K'), efficiencies = {'O': 6.0, 'N#N': 1.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44551,30 +41775,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -44595,17 +41819,13 @@ T1 = (1180, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44613,16 +41833,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -44633,17 +41853,13 @@ T0 = (1, 'K'), ), efficiencies = {'[H]': 0.0, 'O': 0.0, 'N#N': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44651,26 +41867,26 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -44686,17 +41902,13 @@ T1 = (59.51, 'K'), T2 = (9374, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44704,24 +41916,24 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Troe( @@ -44741,18 +41953,14 @@ T3 = (67.6, 'K'), T1 = (1855, 'K'), T2 = (7543, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44760,26 +41968,26 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -44800,17 +42008,13 @@ T1 = (1434, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44818,24 +42022,24 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Troe( @@ -44850,17 +42054,13 @@ T3 = (1000, 'K'), T1 = (2000, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44868,26 +42068,26 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -44907,18 +42107,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44926,28 +42122,28 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -44968,17 +42164,13 @@ T1 = (9147, 'K'), T2 = (152.4, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44986,30 +42178,30 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -45029,18 +42221,14 @@ T3 = (125, 'K'), T1 = (2219, 'K'), T2 = (6882, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45048,32 +42236,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -45094,17 +42282,13 @@ T1 = (601, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45112,26 +42296,26 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -45147,17 +42331,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45165,26 +42345,26 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ H2CC -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 2S {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 2S 0 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -45205,17 +42385,13 @@ T1 = (1035, 'K'), T2 = (5417, 'K'), efficiencies = {'O': 6.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45223,24 +42399,24 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -45259,18 +42435,14 @@ alpha = 0.7878, T3 = (-10212, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45278,22 +42450,22 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -45303,18 +42475,14 @@ Ea = (127138, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45322,32 +42490,32 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -45362,18 +42530,14 @@ T3 = (200, 'K'), T1 = (890, 'K'), T2 = (4600, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45381,32 +42545,32 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -45421,18 +42585,14 @@ T3 = (300, 'K'), T1 = (900, 'K'), T2 = (5000, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45440,32 +42600,32 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -45486,17 +42646,13 @@ T1 = (800, 'K'), T2 = (3800, 'K'), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45504,32 +42660,32 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -45550,17 +42706,13 @@ T1 = (1100, 'K'), T2 = (3500, 'K'), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45568,32 +42720,32 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -45614,17 +42766,13 @@ T1 = (2219, 'K'), T2 = (6882, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45632,34 +42780,34 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HOCH2CH2OO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 C 0 {3,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 O 0 {6,S} {10,S} -10 O 1 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 1 2 {4,S} """, degeneracy = 1, kinetics = Troe( @@ -45680,17 +42828,13 @@ T1 = (601, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45698,30 +42842,30 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -45732,17 +42876,13 @@ T1 = (1235, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45750,28 +42890,28 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -45787,17 +42927,13 @@ T1 = (7000, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45805,24 +42941,24 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -45843,17 +42979,13 @@ T1 = (1226, 'K'), T2 = (5185, 'K'), efficiencies = {'O': 6.0, 'N#N': 1.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45861,22 +42993,22 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -45896,18 +43028,14 @@ T3 = (237, 'K'), T1 = (1652, 'K'), T2 = (5069, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45915,32 +43043,32 @@ reactant1 = """ CH3CH2OO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 O 1 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -45956,17 +43084,13 @@ T1 = (106, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -45974,32 +43098,32 @@ reactant1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -46020,17 +43144,13 @@ T1 = (1097, 'K'), T2 = (6860, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46038,32 +43158,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {5,D} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -46083,18 +43203,14 @@ T3 = (1341, 'K'), T1 = (60000, 'K'), T2 = (10140, 'K'), - efficiencies = {'C': 2.0, '[C]=O': 1.5, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C]=O': 1.5, 'C=C': 3.0, 'C#C': 3.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46102,30 +43218,30 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, duplicate = True, @@ -46147,17 +43263,13 @@ T1 = (1784, 'K'), T2 = (5740, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46165,30 +43277,30 @@ reactant1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 {3,D} {7,S} {8,S} -3 C 1 {1,S} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -46209,17 +43321,13 @@ T1 = (1784, 'K'), T2 = (5740, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46227,30 +43335,30 @@ reactant1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -46272,17 +43380,13 @@ T1 = (1784, 'K'), T2 = (5740, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46290,28 +43394,28 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CCCH2 -1 C 0 {3,D} {4,S} {5,S} -2 C 0 {3,D} {6,S} {7,S} -3 C 0 {1,D} {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -46326,18 +43430,14 @@ T3 = (134, 'K'), T1 = (1784, 'K'), T2 = (5740, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 8.6}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 8.6}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46345,28 +43445,28 @@ reactant1 = """ H2CCCH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H3CCCH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -46381,18 +43481,14 @@ T3 = (134, 'K'), T1 = (1784, 'K'), T2 = (5740, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 8.6}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 8.6}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46400,20 +43496,20 @@ reactant1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -46434,17 +43530,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {'N#N': 1.6}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46452,20 +43544,20 @@ reactant1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -46486,17 +43578,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {'[Ar]': 0.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46504,22 +43592,22 @@ reactant1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -46540,17 +43628,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46558,22 +43642,22 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -46589,17 +43673,13 @@ T1 = (1700, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46607,24 +43687,24 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -46640,17 +43720,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46658,18 +43734,18 @@ reactant1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -46685,17 +43761,13 @@ T1 = (3125, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46703,20 +43775,20 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Lindemann( @@ -46727,18 +43799,14 @@ Ea = (56600, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[O][O]': 1.4, 'C(=O)=O': 3.0, 'N#N': 1.7}, + efficiencies = {'O=C=O': 3.0, '[O][O]': 1.4, 'O': 12.0, 'N#N': 1.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46746,22 +43814,22 @@ reactant1 = """ N2H2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 H 0 {3,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -46772,17 +43840,13 @@ T0 = (1, 'K'), ), efficiencies = {'O': 7.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46790,22 +43854,22 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -46816,17 +43880,13 @@ T0 = (1, 'K'), ), efficiencies = {'O': 10.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46834,34 +43894,30 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.1e+29, 'cm^3/(mol*s)'), n=-4, Ea=(44000, 'cal/mol'), T0=(1, 'K')), efficiencies = {'O': 10.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46869,22 +43925,22 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -46895,17 +43951,13 @@ T0 = (1, 'K'), ), efficiencies = {'O': 10.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46913,20 +43965,20 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -46937,17 +43989,13 @@ T0 = (1, 'K'), ), efficiencies = {'[O][O]': 1.5, 'O': 10.0, 'N#N': 0.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46955,16 +44003,16 @@ reactant1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product1 = """ HNC -1 H 0 {2,S} -2 N 0 {1,S} {3,T} -3 C 0 {2,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -46974,18 +44022,14 @@ Ea = (54600, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C(=O)=O': 2.0, 'O': 7.0, '[Ar]': 0.7}, + efficiencies = {'O=C=O': 2.0, 'O': 7.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -46993,38 +44037,34 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.1e+16, 'cm^3/(mol*s)'), n=0, Ea=(86000, 'cal/mol'), T0=(1, 'K')), efficiencies = {'N#N': 1.5}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -47032,20 +44072,20 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ N -1 N 3 +1 N 3Q 1 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -47056,17 +44096,13 @@ T0 = (1, 'K'), ), efficiencies = {'N#N': 1.5}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -47074,26 +44110,26 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -47114,17 +44150,13 @@ T1 = (120, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -47132,28 +44164,28 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CH3ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Troe( @@ -47174,17 +44206,13 @@ T1 = (900, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -47192,30 +44220,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH3ONO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,S} {8,D} -7 O 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 N 0 0 {3,S} {7,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {2,S} +8 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -47236,17 +44264,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -47254,34 +44278,34 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CH3CH2ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 N 0 {8,S} {10,D} -10 O 0 {9,D} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 N 0 1 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, degeneracy = 1, kinetics = Troe( @@ -47297,17 +44321,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -47315,36 +44335,36 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH3CH2ONO2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 N 0 {4,S} {10,S} {11,D} -4 O 0 {1,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 O 0 {3,S} -11 O 0 {3,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 N 0 0 {4,S} {10,S} {11,D} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 3 {3,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Troe( @@ -47360,17 +44380,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -47378,28 +44394,28 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -47414,17 +44430,13 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -47432,34 +44444,34 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Lindemann( @@ -47471,16 +44483,12 @@ ), arrheniusLow = Arrhenius(A=(1e+18, 'cm^3/(mol*s)'), n=0, Ea=(36000, 'cal/mol'), T0=(1, 'K')), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Gimenez_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al.py b/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al.py index 967ddb6ceb..d282939697 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al.py +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al.py @@ -8,35 +8,33 @@ Fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels Combustion and Flame 159 (2012) 2254–2279 """ -recommended = False - entry( index = 1, reactant1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -47,17 +45,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -65,34 +59,34 @@ reactant1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -100,17 +94,13 @@ n = 1.5, Ea = (5464, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -118,34 +108,34 @@ reactant1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -153,17 +143,13 @@ n = 1.5, Ea = (9706, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -171,34 +157,34 @@ reactant1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -206,17 +192,13 @@ n = 1.5, Ea = (5196, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -224,34 +206,34 @@ reactant1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -259,17 +241,13 @@ n = 1.5, Ea = (6348, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -277,36 +255,36 @@ reactant1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -314,17 +292,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -332,36 +306,36 @@ reactant1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -369,17 +343,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -387,40 +357,40 @@ reactant1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -428,17 +398,13 @@ n = 1.87, Ea = (9170, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -446,40 +412,40 @@ reactant1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -487,17 +453,13 @@ n = 1.87, Ea = (8842, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -505,38 +467,38 @@ reactant1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -544,17 +506,13 @@ n = 1.94, Ea = (5494, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -562,38 +520,38 @@ reactant1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -601,17 +559,13 @@ n = 1.94, Ea = (7143, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -619,39 +573,40 @@ reactant1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1e+45, 's^-1'), n=-10.24, Ea=(47817, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1e+45, 's^-1'), + n = -10.24, + Ea = (47817, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -659,32 +614,32 @@ reactant1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -692,17 +647,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -710,32 +661,32 @@ reactant1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -743,17 +694,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -761,32 +708,32 @@ reactant1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -794,17 +741,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -812,34 +755,34 @@ reactant1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -847,17 +790,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -865,34 +804,34 @@ reactant1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -900,17 +839,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -918,47 +853,48 @@ reactant1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+22, 'cm^3/(mol*s)'), n=-3.09, Ea=(6756, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+22, 'cm^3/(mol*s)'), + n = -3.09, + Ea = (6756, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -966,38 +902,38 @@ reactant1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1005,17 +941,13 @@ n = 0, Ea = (2702, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1023,38 +955,38 @@ reactant1 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1062,17 +994,13 @@ n = 1.87, Ea = (-626, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1080,39 +1008,40 @@ reactant1 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(1.6e+36, 's^-1'), n=-7.92, Ea=(36342, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.6e+36, 's^-1'), + n = -7.92, + Ea = (36342, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1120,32 +1049,32 @@ reactant1 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1153,17 +1082,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1171,32 +1096,32 @@ reactant1 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1204,17 +1129,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1222,34 +1143,34 @@ reactant1 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1257,17 +1178,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1275,38 +1192,38 @@ reactant1 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1314,17 +1231,13 @@ n = 1.87, Ea = (-1113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1332,30 +1245,30 @@ reactant1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1363,17 +1276,13 @@ n = 1.5, Ea = (7322, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1381,30 +1290,30 @@ reactant1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1412,17 +1321,13 @@ n = 1.5, Ea = (6130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1430,30 +1335,30 @@ reactant1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1461,17 +1366,13 @@ n = 1.5, Ea = (4630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1479,30 +1380,30 @@ reactant1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1510,17 +1411,13 @@ n = 1.5, Ea = (5404, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1528,43 +1425,44 @@ reactant1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1700000.0, 'cm^3/(mol*s)'), n=2.08, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1700000.0, 'cm^3/(mol*s)'), + n = 2.08, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1572,45 +1470,46 @@ reactant1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-89, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1618,45 +1517,46 @@ reactant1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2400000.0, 'cm^3/(mol*s)'), n=2, Ea=(457, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (457, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1664,49 +1564,50 @@ reactant1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(7123, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (7123, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1714,49 +1615,50 @@ reactant1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(530000, 'cm^3/(mol*s)'), n=1.87, Ea=(9687, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (530000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (9687, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1764,47 +1666,48 @@ reactant1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(4441, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (4441, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1812,34 +1715,34 @@ reactant1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1847,17 +1750,13 @@ n = 1.94, Ea = (6090, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1865,35 +1764,36 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(1.3e+29, 's^-1'), n=-6.03, Ea=(29894, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.3e+29, 's^-1'), + n = -6.03, + Ea = (29894, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1901,28 +1801,28 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1930,17 +1830,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1948,28 +1844,28 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1977,17 +1873,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1995,30 +1887,30 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -2037,17 +1929,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2055,30 +1943,30 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -2086,17 +1974,13 @@ n = 0, Ea = (5961, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2104,32 +1988,32 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2137,17 +2021,13 @@ n = 1.94, Ea = (-1152, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2155,30 +2035,30 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2186,17 +2066,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2204,28 +2080,28 @@ reactant1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2233,17 +2109,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2251,35 +2123,36 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(7.7e+25, 's^-1'), n=-5.2, Ea=(21986, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7.7e+25, 's^-1'), + n = -5.2, + Ea = (21986, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2287,28 +2160,28 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2316,17 +2189,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2334,28 +2203,28 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2363,17 +2232,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2381,28 +2246,28 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2410,17 +2275,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2428,28 +2289,28 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2457,17 +2318,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2475,30 +2332,30 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2506,17 +2363,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2524,34 +2377,34 @@ reactant1 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2559,17 +2412,13 @@ n = 1.87, Ea = (-1113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2577,47 +2426,48 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product1 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6.2e+67, 's^-1'), n=-15.944, Ea=(99348, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6.2e+67, 's^-1'), + n = -15.944, + Ea = (99348, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2625,34 +2475,34 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2660,17 +2510,13 @@ n = 0.22, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2678,34 +2524,34 @@ reactant1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2713,17 +2559,13 @@ n = 0.16, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2731,40 +2573,40 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2772,17 +2614,13 @@ n = 1.8, Ea = (5100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2790,40 +2628,40 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2831,17 +2669,13 @@ n = 1.65, Ea = (2830, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2849,40 +2683,40 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2890,17 +2724,13 @@ n = 1.5, Ea = (9700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2908,40 +2738,40 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2949,17 +2779,13 @@ n = 1.7, Ea = (5460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2967,40 +2793,40 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3008,17 +2834,13 @@ n = 0, Ea = (1275, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3026,40 +2848,40 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3067,17 +2889,13 @@ n = 1.5, Ea = (6348, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3085,42 +2903,42 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3128,17 +2946,13 @@ n = 0, Ea = (1300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3146,42 +2960,42 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3189,17 +3003,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3207,55 +3017,56 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2400000.0, 'cm^3/(mol*s)'), n=2, Ea=(447, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (447, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3263,57 +3074,58 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12000, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3321,57 +3133,58 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3379,59 +3192,60 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.18, Ea=(9620, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 3.18, + Ea = (9620, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3439,59 +3253,60 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730, 'cm^3/(mol*s)'), n=2.99, Ea=(7950, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730, 'cm^3/(mol*s)'), + n = 2.99, + Ea = (7950, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3499,46 +3314,46 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3546,17 +3361,13 @@ n = 1.87, Ea = (8842, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3564,57 +3375,58 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.18, Ea=(9620, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 3.18, + Ea = (9620, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3622,57 +3434,58 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730, 'cm^3/(mol*s)'), n=2.99, Ea=(7950, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730, 'cm^3/(mol*s)'), + n = 2.99, + Ea = (7950, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3680,44 +3493,44 @@ reactant1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3725,17 +3538,13 @@ n = 1.94, Ea = (7140, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3743,32 +3552,32 @@ reactant1 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3776,17 +3585,13 @@ n = 0, Ea = (3955, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3794,38 +3599,38 @@ reactant1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3833,17 +3638,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3851,38 +3652,38 @@ reactant1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3890,17 +3691,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3908,40 +3705,40 @@ reactant1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3949,17 +3746,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3967,46 +3760,46 @@ reactant1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, reversible = False, @@ -4015,17 +3808,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4033,40 +3822,40 @@ reactant1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4074,17 +3863,13 @@ n = -1.63, Ea = (3418, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4092,42 +3877,42 @@ reactant1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4135,17 +3920,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4153,44 +3934,44 @@ reactant1 = """ CH2CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4198,17 +3979,13 @@ n = -0.32, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4216,45 +3993,46 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1e+45, 's^-1'), n=-10.24, Ea=(47817, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1e+45, 's^-1'), + n = -10.24, + Ea = (47817, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4262,38 +4040,38 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4301,17 +4079,13 @@ n = 1.7, Ea = (588, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4319,38 +4093,38 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4358,17 +4132,13 @@ n = -0.891, Ea = (2903, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4376,38 +4146,38 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4415,17 +4185,13 @@ n = -3.02, Ea = (2845, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4433,38 +4199,38 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4472,17 +4238,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4490,38 +4252,38 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2NCHO -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4529,17 +4291,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4547,38 +4305,38 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4586,17 +4344,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4604,40 +4358,40 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4645,17 +4399,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4663,46 +4413,46 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H2NCHO -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, degeneracy = 1, reversible = False, @@ -4711,17 +4461,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4729,40 +4475,40 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ HO2 -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4770,17 +4516,13 @@ n = -3.02, Ea = (2504, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4788,42 +4530,42 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -4831,17 +4573,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4849,44 +4587,44 @@ reactant1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4894,17 +4632,13 @@ n = 0, Ea = (-769, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4912,45 +4646,46 @@ reactant1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19000000000.0, 's^-1'), n=0, Ea=(23500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19000000000.0, 's^-1'), + n = 0, + Ea = (23500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4958,45 +4693,46 @@ reactant1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(1.6e+36, 's^-1'), n=-7.92, Ea=(36342, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.6e+36, 's^-1'), + n = -7.92, + Ea = (36342, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5004,38 +4740,38 @@ reactant1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2NH2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5043,17 +4779,13 @@ n = 0.701, Ea = (346, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5061,38 +4793,38 @@ reactant1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5100,17 +4832,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5118,38 +4846,38 @@ reactant1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5157,17 +4885,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5175,40 +4899,40 @@ reactant1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5216,17 +4940,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5234,44 +4954,44 @@ reactant1 = """ CH3CH2NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 1 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 1 1 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5279,17 +4999,13 @@ n = 1.87, Ea = (-1113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5297,49 +5013,50 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCHNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.63, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.63, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5347,49 +5064,50 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 C 1 0 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.63, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.63, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5397,36 +5115,36 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5434,17 +5152,13 @@ n = 1.5, Ea = (9700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5452,36 +5166,36 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2NCO -1 N 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, duplicate = True, @@ -5500,17 +5214,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5518,36 +5228,36 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5555,17 +5265,13 @@ n = 1.5, Ea = (6348, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5573,51 +5279,52 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.13, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5625,51 +5332,52 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 C 1 0 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.13, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5677,51 +5385,52 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2400000.0, 'cm^3/(mol*s)'), n=2, Ea=(447, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (447, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5729,42 +5438,42 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CHCHNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5772,17 +5481,13 @@ n = 1.56, Ea = (16630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5790,42 +5495,42 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 C 1 0 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5833,17 +5538,13 @@ n = 1.56, Ea = (16630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5851,42 +5552,42 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5894,17 +5595,13 @@ n = 1.87, Ea = (8842, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5912,40 +5609,40 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CHCHNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5953,17 +5650,13 @@ n = 0, Ea = (10274, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5971,40 +5664,40 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 C 1 0 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6012,17 +5705,13 @@ n = 0, Ea = (10274, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6030,40 +5719,40 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6071,17 +5760,13 @@ n = 1.94, Ea = (7143, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6089,39 +5774,40 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5e+18, 's^-1'), n=-2.4965, Ea=(67995, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5e+18, 's^-1'), + n = -2.4965, + Ea = (67995, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6129,30 +5815,30 @@ reactant1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6160,17 +5846,13 @@ n = 0.18, Ea = (-125, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6178,30 +5860,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6209,17 +5891,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6227,36 +5905,36 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6264,17 +5942,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6282,36 +5956,36 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6319,17 +5993,13 @@ n = -0.35, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6337,36 +6007,36 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6374,17 +6044,13 @@ n = 0.4, Ea = (5359, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6392,36 +6058,36 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6429,17 +6095,13 @@ n = 1.5, Ea = (7322, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6447,36 +6109,36 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6484,17 +6146,13 @@ n = -1.9, Ea = (2975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6502,36 +6160,36 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6539,17 +6197,13 @@ n = -0.2, Ea = (3556, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6557,36 +6211,36 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6594,17 +6248,13 @@ n = 1.5, Ea = (4630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6612,38 +6262,38 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6651,17 +6301,13 @@ n = 0.3, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6669,38 +6315,38 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6708,17 +6354,13 @@ n = -0.6, Ea = (800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6726,51 +6368,52 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-89, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6778,55 +6421,56 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 5.8, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6834,55 +6478,56 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25, 'cm^3/(mol*s)'), n=3.15, Ea=(5727, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (5727, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6890,55 +6535,56 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(7123, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (7123, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6946,53 +6592,54 @@ reactant1 = """ CH3CHNH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 N 1 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 1 1 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(4441, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (4441, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7000,28 +6647,28 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C2H2 -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {4,S} +4 H 0 0 {3,S} """, product1 = """ CHCHNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7029,17 +6676,13 @@ n = 8.31, Ea = (7430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7047,34 +6690,34 @@ reactant1 = """ CHCHNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7082,17 +6725,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7100,36 +6739,36 @@ reactant1 = """ CHCHNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7137,17 +6776,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7155,36 +6790,36 @@ reactant1 = """ CHCHNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OCHCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 C 0 {2,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7192,17 +6827,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7210,40 +6841,40 @@ reactant1 = """ CHCHNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7251,17 +6882,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7269,34 +6896,34 @@ reactant1 = """ CH2CNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 C 1 0 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7304,17 +6931,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7322,34 +6945,34 @@ reactant1 = """ CH2CNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 C 1 0 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 1 0 {1,S} {5,D} +5 O 0 2 {4,D} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7357,17 +6980,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7375,36 +6994,36 @@ reactant1 = """ CH2CNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 C 1 0 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7412,17 +7031,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7430,36 +7045,36 @@ reactant1 = """ CH2CNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 C 1 0 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ OCHCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 C 0 {2,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7467,17 +7082,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7485,40 +7096,40 @@ reactant1 = """ CH2CNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 C 1 0 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7526,17 +7137,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7544,34 +7151,34 @@ reactant1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7579,17 +7186,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7597,34 +7200,34 @@ reactant1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7632,17 +7235,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7650,34 +7249,34 @@ reactant1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7685,17 +7284,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7703,34 +7298,34 @@ reactant1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7738,17 +7333,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7756,36 +7347,36 @@ reactant1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7793,17 +7384,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7811,36 +7398,36 @@ reactant1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7848,17 +7435,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7866,40 +7449,40 @@ reactant1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7907,17 +7490,13 @@ n = -1.757, Ea = (11067, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7925,41 +7504,42 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HNC -1 N 0 {2,S} {3,T} -2 H 0 {1,S} -3 C 0 {1,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(6.5e+18, 's^-1'), n=-2.52, Ea=(33000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6.5e+18, 's^-1'), + n = -2.52, + Ea = (33000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7967,41 +7547,42 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(7.7e+25, 's^-1'), n=-5.2, Ea=(24000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7.7e+25, 's^-1'), + n = -5.2, + Ea = (24000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8009,34 +7590,34 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8044,17 +7625,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8062,34 +7639,34 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8097,17 +7674,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8115,34 +7688,34 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8150,17 +7723,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8168,34 +7737,34 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8203,17 +7772,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8221,34 +7786,34 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8256,17 +7821,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8274,34 +7835,34 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8309,17 +7870,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8327,36 +7884,36 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8364,17 +7921,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8382,36 +7935,36 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8419,17 +7972,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8437,40 +7986,40 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8478,17 +8027,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8496,40 +8041,40 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8537,17 +8082,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8555,40 +8096,40 @@ reactant1 = """ CH3CNH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 0 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8596,17 +8137,13 @@ n = 1.87, Ea = (-1113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8614,28 +8151,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -8643,17 +8180,13 @@ n = 0, Ea = (9900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8661,34 +8194,34 @@ reactant1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8696,17 +8229,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8714,34 +8243,34 @@ reactant1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2T {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2T 1 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8749,17 +8278,13 @@ n = 0, Ea = (15100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8767,34 +8292,34 @@ reactant1 = """ CH2CHN(S) -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2S {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2S 1 {2,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8802,17 +8327,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8820,34 +8341,34 @@ reactant1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8855,17 +8376,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8873,36 +8390,36 @@ reactant1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8910,17 +8427,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8928,49 +8441,50 @@ reactant1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2T {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2T 1 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=3, Ea=(2780, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 3, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8978,36 +8492,36 @@ reactant1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHN(S) -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2S {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2S 1 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9015,17 +8529,13 @@ n = -0.3485, Ea = (-727, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9033,38 +8543,38 @@ reactant1 = """ CH3CHN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 N 1 1 {2,D} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9072,17 +8582,13 @@ n = 1.94, Ea = (-1152, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9090,32 +8596,32 @@ reactant1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9123,17 +8629,13 @@ n = 1.5, Ea = (9706, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9141,32 +8643,32 @@ reactant1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9174,17 +8676,13 @@ n = 1.5, Ea = (6348, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9192,32 +8690,32 @@ reactant1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {4,S} +4 O 1 2 {3,S} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9225,17 +8723,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9243,34 +8737,34 @@ reactant1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9278,17 +8772,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9296,38 +8786,38 @@ reactant1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9335,17 +8825,13 @@ n = 1.87, Ea = (8842, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9353,36 +8839,36 @@ reactant1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9390,17 +8876,13 @@ n = 1.94, Ea = (7143, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9408,35 +8890,36 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(25000000000000.0, 's^-1'), n=0, Ea=(70300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25000000000000.0, 's^-1'), + n = 0, + Ea = (70300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9444,32 +8927,32 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -9477,17 +8960,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9495,32 +8974,32 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HNC -1 N 0 {2,S} {3,T} -2 H 0 {1,S} -3 C 0 {1,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -9528,17 +9007,13 @@ n = 0.851, Ea = (2840, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9546,32 +9021,32 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9579,17 +9054,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9597,32 +9068,32 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9630,17 +9101,13 @@ n = 1.5, Ea = (7322, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9648,32 +9115,32 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9681,17 +9148,13 @@ n = 0, Ea = (1350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9699,32 +9162,32 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9732,17 +9195,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9750,32 +9209,32 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9783,17 +9242,13 @@ n = 1.5, Ea = (4630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9801,34 +9256,34 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HNC -1 N 0 {2,S} {3,T} -2 H 0 {1,S} -3 C 0 {1,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -9836,17 +9291,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9854,34 +9305,34 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9889,17 +9340,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9907,34 +9354,34 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9942,17 +9389,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9960,47 +9403,48 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-89, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10008,51 +9452,52 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(820000, 'cm^3/(mol*s)'), n=1.87, Ea=(7123, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (7123, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10060,49 +9505,50 @@ reactant1 = """ CH2CNH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,D} -5 N 0 {4,D} {6,S} -6 H 0 {5,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.94, Ea=(4441, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (4441, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10110,32 +9556,32 @@ reactant1 = """ CH2CHN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2T {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2T 1 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10143,17 +9589,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10161,32 +9603,32 @@ reactant1 = """ CH2CHN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2T {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2T 1 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10194,17 +9636,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10212,34 +9650,34 @@ reactant1 = """ CH2CHN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2T {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2T 1 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10247,17 +9685,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10265,32 +9699,32 @@ reactant1 = """ CH2CHN(S) -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2S {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2S 1 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2T {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2T 1 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -10298,17 +9732,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10316,32 +9746,32 @@ reactant1 = """ CH2CHN(S) -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2S {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2S 1 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -10349,17 +9779,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10367,35 +9793,36 @@ reactant1 = """ CH2CHN(S) -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2S {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2S 1 {2,S} """, product1 = """ c-C2H3N -1 C 0 {2,S} {3,D} {5,S} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {1,S} {3,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 N 0 1 {1,S} {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(30000000000000.0, 's^-1'), n=0, Ea=(4000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (30000000000000.0, 's^-1'), + n = 0, + Ea = (4000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10403,35 +9830,36 @@ reactant1 = """ CH2CHN(S) -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2S {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2S 1 {2,S} """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(30000000000000.0, 's^-1'), n=0, Ea=(8000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (30000000000000.0, 's^-1'), + n = 0, + Ea = (8000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10439,36 +9867,36 @@ reactant1 = """ CH2CHN(S) -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2S {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2S 1 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, reversible = False, @@ -10477,17 +9905,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10495,38 +9919,38 @@ reactant1 = """ CH2CHN(S) -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2S {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2S 1 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, reversible = False, @@ -10535,17 +9959,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10553,35 +9973,36 @@ reactant1 = """ c-C2H3N -1 C 0 {2,S} {3,D} {5,S} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {1,S} {3,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 N 0 1 {1,S} {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000000000000.0, 's^-1'), n=0, Ea=(41500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000000000000.0, 's^-1'), + n = 0, + Ea = (41500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10589,28 +10010,28 @@ reactant1 = """ c-C2H3N -1 C 0 {2,S} {3,D} {5,S} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {1,S} {3,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 N 0 1 {1,S} {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10618,17 +10039,13 @@ n = 1.212, Ea = (1969, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10636,28 +10053,28 @@ reactant1 = """ c-C2H3N -1 C 0 {2,S} {3,D} {5,S} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {1,S} {3,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 N 0 1 {1,S} {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHNH -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 1 {4,S} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 1 1 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10665,17 +10082,13 @@ n = 1.229, Ea = (2422, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10683,32 +10096,32 @@ reactant1 = """ c-C2H3N -1 C 0 {2,S} {3,D} {5,S} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {1,S} {3,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 N 0 1 {1,S} {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -10717,17 +10130,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10735,32 +10144,32 @@ reactant1 = """ c-C2H3N -1 C 0 {2,S} {3,D} {5,S} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {1,S} {3,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 N 0 1 {1,S} {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 H 0 0 {2,S} +2 C 1 0 {1,S} {3,D} +3 C 0 0 {2,D} {4,S} {5,S} +4 H 0 0 {3,S} +5 H 0 0 {3,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -10769,17 +10178,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10787,34 +10192,34 @@ reactant1 = """ c-C2H3N -1 C 0 {2,S} {3,D} {5,S} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {1,S} {3,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 N 0 1 {1,S} {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, product2 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -10823,17 +10228,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10841,26 +10242,26 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -10868,17 +10269,13 @@ n = 0, Ea = (94940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10886,32 +10283,32 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10919,17 +10316,13 @@ n = 0.8, Ea = (6800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10937,32 +10330,32 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNC -1 N 0 {2,S} {3,T} -2 H 0 {1,S} -3 C 0 {1,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10970,17 +10363,13 @@ n = -0.32, Ea = (20030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10988,45 +10377,46 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(60000, 'cm^3/(mol*s)'), n=3.01, Ea=(8522, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (60000, 'cm^3/(mol*s)'), + n = 3.01, + Ea = (8522, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11034,32 +10424,32 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11067,17 +10457,13 @@ n = 1.8, Ea = (8130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11085,32 +10471,32 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11118,17 +10504,13 @@ n = 1.18, Ea = (14360, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11136,34 +10518,34 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11171,17 +10553,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11189,38 +10567,38 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11228,17 +10606,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11246,34 +10620,34 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,D} -6 N 1 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11281,17 +10655,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11299,30 +10669,30 @@ reactant1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11330,17 +10700,13 @@ n = 0.64, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11348,32 +10714,32 @@ reactant1 = """ CH2OH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ CH2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 N 1 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11381,17 +10747,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11399,30 +10761,30 @@ reactant1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HNC -1 N 0 {2,S} {3,T} -2 H 0 {1,S} -3 C 0 {1,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11430,17 +10792,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11448,34 +10806,34 @@ reactant1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ HNC -1 N 0 {2,S} {3,T} -2 H 0 {1,S} -3 C 0 {1,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11483,17 +10841,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11501,32 +10855,32 @@ reactant1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HCNH -1 C 1 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11534,17 +10888,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11552,32 +10902,32 @@ reactant1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11585,17 +10935,13 @@ n = -0.142, Ea = (1150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11603,36 +10949,36 @@ reactant1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNC -1 N 0 {2,S} {3,T} -2 H 0 {1,S} -3 C 0 {1,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11640,17 +10986,13 @@ n = -0.02, Ea = (1020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11658,49 +11000,50 @@ reactant1 = """ CHCNH -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,D} -4 N 0 {3,D} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,D} {3,D} +2 C 1 0 {1,D} {4,S} +3 N 0 1 {1,D} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNC -1 N 0 {2,S} {3,T} -2 H 0 {1,S} -3 C 0 {1,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, product2 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=2.69, Ea=(3540, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (3540, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11708,42 +11051,38 @@ reactant1 = """ H2NCHO -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.4e+16, 'cm^3/(mol*s)'), n=0, Ea=(72900, 'cal/mol'), T0=(1, 'K')), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11751,26 +11090,26 @@ reactant1 = """ H2NCHO -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, product1 = """ H2NCO -1 N 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -11781,17 +11120,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11799,32 +11134,32 @@ reactant1 = """ H2NCHO -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2NCO -1 N 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11832,17 +11167,13 @@ n = 0, Ea = (6955, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11850,32 +11181,32 @@ reactant1 = """ H2NCHO -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11883,17 +11214,13 @@ n = 0, Ea = (19100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11901,32 +11228,32 @@ reactant1 = """ H2NCHO -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H2NCO -1 N 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11934,17 +11261,13 @@ n = 1.5, Ea = (5196, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11952,34 +11275,34 @@ reactant1 = """ H2NCHO -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2NCO -1 N 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11987,17 +11310,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12005,51 +11324,52 @@ reactant1 = """ H2NCHO -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2NCO -1 N 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(700000, 'cm^3/(mol*s)'), n=2, Ea=(9000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (700000, 'cm^3/(mol*s)'), + n = 2, + Ea = (9000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12057,49 +11377,50 @@ reactant1 = """ H2NCHO -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2NCO -1 N 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2000000.0, 'cm^3/(mol*s)'), n=2, Ea=(5000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2000000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12107,30 +11428,30 @@ reactant1 = """ H2NCO -1 N 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12138,17 +11459,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12156,30 +11473,30 @@ reactant1 = """ H2NCO -1 N 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12187,17 +11504,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12205,32 +11518,32 @@ reactant1 = """ H2NCO -1 N 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12238,17 +11551,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12256,34 +11565,34 @@ reactant1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12291,17 +11600,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12309,40 +11614,40 @@ reactant1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12350,17 +11655,13 @@ n = 1.5, Ea = (5464, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12368,40 +11669,40 @@ reactant1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12409,17 +11710,13 @@ n = 1.5, Ea = (9706, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12427,40 +11724,40 @@ reactant1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12468,17 +11765,13 @@ n = 0, Ea = (556, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12486,40 +11779,40 @@ reactant1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12527,17 +11820,13 @@ n = 0, Ea = (556, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12545,42 +11834,42 @@ reactant1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12588,17 +11877,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12606,42 +11891,42 @@ reactant1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12649,17 +11934,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12667,46 +11948,46 @@ reactant1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12714,17 +11995,13 @@ n = 1.87, Ea = (9170, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12732,46 +12009,46 @@ reactant1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12779,17 +12056,13 @@ n = 1.87, Ea = (8842, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12797,44 +12070,44 @@ reactant1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12842,17 +12115,13 @@ n = 1.94, Ea = (5494, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12860,44 +12129,44 @@ reactant1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12905,17 +12174,13 @@ n = 1.94, Ea = (7143, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12923,45 +12188,46 @@ reactant1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2NH -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.8e+43, 's^-1'), n=-10.302, Ea=(37459, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.8e+43, 's^-1'), + n = -10.302, + Ea = (37459, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12969,45 +12235,46 @@ reactant1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5.9e+44, 's^-1'), n=-10.314, Ea=(46803, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.9e+44, 's^-1'), + n = -10.314, + Ea = (46803, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13015,38 +12282,38 @@ reactant1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13054,17 +12321,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13072,38 +12335,38 @@ reactant1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13111,17 +12374,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13129,38 +12388,38 @@ reactant1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13168,17 +12427,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13186,40 +12441,40 @@ reactant1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13227,17 +12482,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13245,40 +12496,40 @@ reactant1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13286,17 +12537,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13304,44 +12551,44 @@ reactant1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3NH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13349,17 +12596,13 @@ n = 0, Ea = (2702, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13367,44 +12610,44 @@ reactant1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13412,17 +12655,13 @@ n = 1.87, Ea = (-626, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13430,32 +12669,32 @@ reactant1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13463,17 +12702,13 @@ n = -7.544, Ea = (38425, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13481,38 +12716,38 @@ reactant1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13520,17 +12755,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13538,38 +12769,38 @@ reactant1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13577,17 +12808,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13595,40 +12822,40 @@ reactant1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13636,17 +12863,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13654,40 +12877,40 @@ reactant1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH3O -1 H 0 {4,S} -2 H 0 {4,S} -3 H 0 {4,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 1 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13695,17 +12918,13 @@ n = 1, Ea = (6000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13713,44 +12932,44 @@ reactant1 = """ CH3NCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 1 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13758,17 +12977,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13776,30 +12991,30 @@ reactant1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13807,17 +13022,13 @@ n = 0.18, Ea = (-125, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13825,36 +13036,36 @@ reactant1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13862,17 +13073,13 @@ n = 1.5, Ea = (5464, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13880,36 +13087,36 @@ reactant1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3NCH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 C 1 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,D} +3 C 1 0 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13917,17 +13124,13 @@ n = 1.5, Ea = (6130, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13935,36 +13138,36 @@ reactant1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13972,17 +13175,13 @@ n = 1.5, Ea = (5196, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13990,36 +13189,36 @@ reactant1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3NCH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 C 1 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,D} +3 C 1 0 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14027,17 +13226,13 @@ n = 1.5, Ea = (5404, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14045,38 +13240,38 @@ reactant1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14084,17 +13279,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14102,51 +13293,52 @@ reactant1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3NCH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 C 1 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,D} +3 C 1 0 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2400000.0, 'cm^3/(mol*s)'), n=2, Ea=(457, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2400000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (457, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14154,42 +13346,42 @@ reactant1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14197,17 +13389,13 @@ n = 1.87, Ea = (9170, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14215,55 +13403,56 @@ reactant1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3NCH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 C 1 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,D} +3 C 1 0 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(530000, 'cm^3/(mol*s)'), n=1.87, Ea=(9687, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (530000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (9687, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14271,40 +13460,40 @@ reactant1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14312,17 +13501,13 @@ n = 1.94, Ea = (5494, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14330,40 +13515,40 @@ reactant1 = """ CH3NCH2 -1 C 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 {3,S} {7,S} {8,S} -3 N 1 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 N 1 1 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3NCH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 C 1 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,D} +3 C 1 0 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14371,17 +13556,13 @@ n = 1.94, Ea = (6090, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14389,37 +13570,38 @@ reactant1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3NCH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 C 1 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,D} +3 C 1 0 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.3e+45, 's^-1'), n=-10.068, Ea=(66111, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.3e+45, 's^-1'), + n = -10.068, + Ea = (66111, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14427,34 +13609,34 @@ reactant1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -14462,17 +13644,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14480,34 +13658,34 @@ reactant1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -14515,17 +13693,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14533,36 +13707,36 @@ reactant1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2CN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -14570,17 +13744,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14588,28 +13758,28 @@ reactant1 = """ CH3NCH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 C 1 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,D} +3 C 1 0 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCN -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 N 0 {1,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14617,17 +13787,13 @@ n = -2.375, Ea = (14942, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14635,34 +13801,34 @@ reactant1 = """ CH3NCH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 C 1 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,D} +3 C 1 0 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2NCH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,D} {5,S} -5 C 1 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 1 0 {3,S} {6,S} {7,S} +3 N 0 1 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -14670,17 +13836,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14688,38 +13850,38 @@ reactant1 = """ CH3NCH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 C 1 {5,D} {7,S} -7 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,D} +3 C 1 0 {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, reversible = False, @@ -14728,17 +13890,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14746,28 +13904,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Lindemann( @@ -14784,17 +13942,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14802,34 +13956,34 @@ reactant1 = """ C2H5 -1 H 0 {3,S} -2 H 0 {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3CH2NH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Lindemann( @@ -14846,17 +14000,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14864,32 +14014,32 @@ reactant1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHNH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -14910,17 +14060,13 @@ T1 = (9147, 'K'), T2 = (152.4, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14928,30 +14074,30 @@ reactant1 = """ CHCHNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -14967,17 +14113,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14985,30 +14127,30 @@ reactant1 = """ CH2CNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 C 1 0 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHNH2 -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 N 0 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -15024,17 +14166,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15042,28 +14180,28 @@ reactant1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCHNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -15082,18 +14220,14 @@ alpha = 0.7878, T3 = (-10212, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15101,28 +14235,28 @@ reactant1 = """ CHCNH2 -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 1 {1,D} {4,S} -4 N 0 {3,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 N 0 1 {2,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CNH2 -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,D} {5,S} -5 N 0 {4,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 N 0 1 {3,S} {6,S} {7,S} +3 C 1 0 {1,D} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -15141,18 +14275,14 @@ alpha = 0.7878, T3 = (-10212, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15160,22 +14290,22 @@ reactant1 = """ CH2CHN(S) -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2S {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2S 1 {2,S} """, product1 = """ CH2CHN -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 N 2T {4,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 N 2T 1 {2,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -15186,17 +14316,13 @@ T0 = (1, 'K'), ), efficiencies = {'[H]': 0.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15204,26 +14330,26 @@ reactant1 = """ H2NCHO -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Lindemann( @@ -15240,17 +14366,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15258,24 +14380,24 @@ reactant1 = """ H2NCO -1 N 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} +1 N 0 1 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Lindemann( @@ -15287,17 +14409,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15305,34 +14423,34 @@ reactant1 = """ CH3NHCH2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 1 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3NHCH3 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -15353,16 +14471,12 @@ T1 = (2219, 'K'), T2 = (6882, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Lucassen_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al.py b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al.py index 571456152a..e53e919b87 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al.py +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al.py @@ -8,54 +8,53 @@ An experimental and kinetic modeling study of premixed nitroethane flames at low pressure Proceedings of the Combustion Institute 34 (2013) 617–624 """ -recommended = False - entry( index = 1, reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.8e+64, 's^-1'), n=-15.5, Ea=(73513, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.8e+64, 's^-1'), + n = -15.5, + Ea = (73513, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -63,47 +62,48 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.06e+77, 's^-1'), n=-19.6, Ea=(73632, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.06e+77, 's^-1'), + n = -19.6, + Ea = (73632, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -111,47 +111,48 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, product1 = """ CH2CHNO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 N 0 {4,S} {7,D} -7 O 0 {6,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8.9e+51, 's^-1'), n=-20, Ea=(92377, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8.9e+51, 's^-1'), + n = -20, + Ea = (92377, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -159,47 +160,48 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, product1 = """ CH3CNO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} {7,S} -7 O 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 N 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1e+48, 's^-1'), n=-18.4, Ea=(85601, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1e+48, 's^-1'), + n = -18.4, + Ea = (85601, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -207,43 +209,44 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, product1 = """ CH3CH2ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 N 0 {8,S} {10,D} -10 O 0 {9,D} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 N 0 1 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(21000000000.0, 's^-1'), n=1, Ea=(60660, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (21000000000.0, 's^-1'), + n = 1, + Ea = (60660, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -251,40 +254,40 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 0 {1,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -292,17 +295,13 @@ n = 0, Ea = (9220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -310,40 +309,40 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHNO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 0 {2,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -351,17 +350,13 @@ n = 1.6, Ea = (2827, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -369,40 +364,40 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -410,17 +405,13 @@ n = 0, Ea = (3730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -428,53 +419,54 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 0 {1,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1e-07, 'cm^3/(mol*s)'), n=6.5, Ea=(274, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1e-07, 'cm^3/(mol*s)'), + n = 6.5, + Ea = (274, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -482,40 +474,40 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHNO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 0 {2,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -523,17 +515,13 @@ n = 1.9, Ea = (1824, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -541,55 +529,56 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 0 {1,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9200000.0, 'cm^3/(mol*s)'), n=2, Ea=(990, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (990, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -597,42 +586,42 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHNO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 0 {2,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -640,17 +629,13 @@ n = 0.1, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -658,42 +643,42 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -701,17 +686,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -719,57 +700,58 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 0 {1,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.5, Ea=(16850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (110000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -777,57 +759,58 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CHNO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 0 {2,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.5, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -835,55 +818,56 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 0 {1,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730000, 'cm^3/(mol*s)'), n=2.5, Ea=(49160, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (49160, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -891,59 +875,60 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 0 {1,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.2, Ea=(9622, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (9622, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -951,59 +936,60 @@ reactant1 = """ C2H5NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,D} -9 O 0 {8,S} -10 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 3 {3,S} +10 O 0 2 {3,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHNO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 0 {2,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730, 'cm^3/(mol*s)'), n=3, Ea=(7948, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730, 'cm^3/(mol*s)'), + n = 3, + Ea = (7948, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1011,32 +997,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH2CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {4,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 N 0 0 {1,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1044,17 +1030,13 @@ n = 0, Ea = (14000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1062,45 +1044,46 @@ reactant1 = """ CH3CHNO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,D} -8 O 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 0 {2,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 3 {3,S} +9 O 0 2 {3,D} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(20000000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (20000000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1108,32 +1091,32 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ C2H5NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1141,17 +1124,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1159,42 +1138,42 @@ reactant1 = """ C2H5NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -1203,17 +1182,13 @@ n = 0, Ea = (9220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1221,38 +1196,38 @@ reactant1 = """ C2H5NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHNO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,D} -8 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1260,17 +1235,13 @@ n = 1.5, Ea = (378, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1278,56 +1249,57 @@ reactant1 = """ C2H5NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(1.1e-07, 'cm^3/(mol*s)'), n=6.5, Ea=(274, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1e-07, 'cm^3/(mol*s)'), + n = 6.5, + Ea = (274, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1335,38 +1307,38 @@ reactant1 = """ C2H5NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHNO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,D} -8 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1374,17 +1346,13 @@ n = 1.5, Ea = (3616, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1392,58 +1360,59 @@ reactant1 = """ C2H5NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(9200000.0, 'cm^3/(mol*s)'), n=2, Ea=(990, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (990, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1451,40 +1420,40 @@ reactant1 = """ C2H5NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHNO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,D} -8 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1492,17 +1461,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1510,60 +1475,61 @@ reactant1 = """ C2H5NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.5, Ea=(16850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (110000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1571,58 +1537,59 @@ reactant1 = """ C2H5NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,D} -9 O 0 {8,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, reversible = False, - kinetics = Arrhenius(A=(730000, 'cm^3/(mol*s)'), n=2.5, Ea=(49160, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (49160, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1630,43 +1597,44 @@ reactant1 = """ CH3CHNO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 1 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,D} -8 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(20000000000000.0, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (20000000000000.0, 's^-1'), + n = 0, + Ea = (22000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1674,34 +1642,34 @@ reactant1 = """ CH2CHNO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 N 0 {4,S} {7,D} -7 O 0 {6,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCHNO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 N 0 1 {1,S} {6,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1709,17 +1677,13 @@ n = 1.5, Ea = (378, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1727,34 +1691,34 @@ reactant1 = """ CH2CHNO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 N 0 {4,S} {7,D} -7 O 0 {6,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1762,17 +1726,13 @@ n = 0, Ea = (2782, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1780,34 +1740,34 @@ reactant1 = """ CH2CHNO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 N 0 {4,S} {7,D} -7 O 0 {6,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CHCHNO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 N 0 1 {1,S} {6,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1815,17 +1775,13 @@ n = 1.5, Ea = (3616, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1833,34 +1789,34 @@ reactant1 = """ CH2CHNO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 N 0 {4,S} {7,D} -7 O 0 {6,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1868,17 +1824,13 @@ n = 2.1, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1886,36 +1838,36 @@ reactant1 = """ CH2CHNO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 N 0 {4,S} {7,D} -7 O 0 {6,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHNO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 N 0 1 {1,S} {6,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1923,17 +1875,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1941,36 +1889,36 @@ reactant1 = """ CH2CHNO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 N 0 {4,S} {7,D} -7 O 0 {6,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 N 0 1 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1978,17 +1926,13 @@ n = 0, Ea = (994, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1996,39 +1940,40 @@ reactant1 = """ CHCHNO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 N 0 1 {1,S} {6,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {3,D} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(100000000000000.0, 's^-1'), n=0, Ea=(890, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (100000000000000.0, 's^-1'), + n = 0, + Ea = (890, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2036,44 +1981,44 @@ reactant1 = """ CH3CH2ONO2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 N 0 {4,S} {10,S} {11,D} -4 O 0 {1,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 O 0 {3,S} -11 O 0 {3,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 N 0 0 {4,S} {10,S} {11,D} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 3 {3,S} +11 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, degeneracy = 1, duplicate = True, @@ -2092,17 +2037,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2110,42 +2051,42 @@ reactant1 = """ CH3CH2ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 N 0 {8,S} {10,D} -10 O 0 {9,D} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 N 0 1 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2153,17 +2094,13 @@ n = 0, Ea = (3505, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2171,34 +2108,34 @@ reactant1 = """ CH3CNO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} {7,S} -7 O 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 N 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCHNO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 N 0 1 {1,S} {6,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {3,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2206,17 +2143,13 @@ n = 1.5, Ea = (378, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2224,34 +2157,34 @@ reactant1 = """ CH3CNO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} {7,S} -7 O 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 N 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -2259,17 +2192,13 @@ n = 0, Ea = (2782, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2277,34 +2206,34 @@ reactant1 = """ CH3CNO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} {7,S} -7 O 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 N 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CHCHNO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 N 0 1 {1,S} {6,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2312,17 +2241,13 @@ n = 1.5, Ea = (3616, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2330,34 +2255,34 @@ reactant1 = """ CH3CNO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} {7,S} -7 O 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 N 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2365,17 +2290,13 @@ n = 2.1, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2383,36 +2304,36 @@ reactant1 = """ CH3CNO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} {7,S} -7 O 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 N 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHNO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 C 0 {1,D} {4,S} {5,S} -4 H 0 {3,S} -5 N 0 {3,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 N 0 1 {1,S} {6,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {3,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2420,17 +2341,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2438,36 +2355,36 @@ reactant1 = """ CH3CNO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} {7,S} -7 O 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 N 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -2475,17 +2392,13 @@ n = 0, Ea = (994, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2493,28 +2406,28 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -2522,17 +2435,13 @@ n = 0, Ea = (59200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2540,34 +2449,34 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2575,17 +2484,13 @@ n = 0, Ea = (3730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2593,34 +2498,34 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2628,17 +2533,13 @@ n = 0, Ea = (3730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2646,34 +2547,34 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2681,17 +2582,13 @@ n = 0, Ea = (9220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2699,34 +2596,34 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2734,17 +2631,13 @@ n = 0, Ea = (5350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2752,36 +2645,36 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2789,17 +2682,13 @@ n = 0, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2807,49 +2696,50 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (500000, 'cm^3/(mol*s)'), + n = 2, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2857,38 +2747,38 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2896,17 +2786,13 @@ n = 0, Ea = (23000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2914,36 +2800,36 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2951,17 +2837,13 @@ n = 0, Ea = (57000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2969,53 +2851,54 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.55, 'cm^3/(mol*s)'), n=4, Ea=(8300, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.55, 'cm^3/(mol*s)'), + n = 4, + Ea = (8300, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3023,42 +2906,42 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3066,17 +2949,13 @@ n = 0, Ea = (7000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3084,38 +2963,38 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3123,17 +3002,13 @@ n = 0, Ea = (32000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3141,39 +3016,40 @@ reactant1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(500000000000.0, 's^-1'), n=0, Ea=(36000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (500000000000.0, 's^-1'), + n = 0, + Ea = (36000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3181,32 +3057,32 @@ reactant1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3214,17 +3090,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3232,32 +3104,32 @@ reactant1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3265,17 +3137,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3283,34 +3151,34 @@ reactant1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3318,17 +3186,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3336,34 +3200,34 @@ reactant1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3371,17 +3235,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3389,38 +3249,38 @@ reactant1 = """ CH2NO2 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,S} {6,D} -5 O 0 {4,S} -6 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 3 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3428,17 +3288,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3446,34 +3302,34 @@ reactant1 = """ CH3ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3481,17 +3337,13 @@ n = 0, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3499,38 +3351,38 @@ reactant1 = """ CH3ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product3 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3538,17 +3390,13 @@ n = 0, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3556,34 +3404,34 @@ reactant1 = """ CH3ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3591,17 +3439,13 @@ n = 0, Ea = (5210, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3609,36 +3453,36 @@ reactant1 = """ CH3ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3646,17 +3490,13 @@ n = 0, Ea = (3505, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3664,36 +3504,36 @@ reactant1 = """ CH3ONO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,S} {8,D} -7 O 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 N 0 0 {3,S} {7,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {2,S} +8 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -3701,17 +3541,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3719,36 +3555,36 @@ reactant1 = """ CH3ONO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,S} {8,D} -7 O 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 N 0 0 {3,S} {7,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {2,S} +8 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3756,17 +3592,13 @@ n = 0, Ea = (5260, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3774,38 +3606,38 @@ reactant1 = """ CH3ONO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,S} {8,D} -7 O 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 N 0 0 {3,S} {7,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {2,S} +8 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3813,17 +3645,13 @@ n = 0, Ea = (2027, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3831,32 +3659,32 @@ reactant1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3864,17 +3692,13 @@ n = 1.5, Ea = (378, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3882,32 +3706,32 @@ reactant1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3915,17 +3739,13 @@ n = 1.5, Ea = (3616, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3933,34 +3753,34 @@ reactant1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3968,17 +3788,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3986,51 +3802,52 @@ reactant1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(790000, 'cm^3/(mol*s)'), n=1.9, Ea=(5415, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (790000, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (5415, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4038,36 +3855,36 @@ reactant1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4075,17 +3892,13 @@ n = 1.9, Ea = (1073, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4093,32 +3906,32 @@ reactant1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4126,17 +3939,13 @@ n = 0, Ea = (2782, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4144,45 +3953,46 @@ reactant1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1700000.0, 'cm^3/(mol*s)'), n=2.1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1700000.0, 'cm^3/(mol*s)'), + n = 2.1, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4190,34 +4000,34 @@ reactant1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4225,17 +4035,13 @@ n = 0, Ea = (994, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4243,37 +4049,38 @@ reactant1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(2.3e+42, 's^-1'), n=-9.1, Ea=(53838, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.3e+42, 's^-1'), + n = -9.1, + Ea = (53838, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4281,30 +4088,30 @@ reactant1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4312,17 +4119,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4330,30 +4133,30 @@ reactant1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4361,17 +4164,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4379,30 +4178,30 @@ reactant1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4410,17 +4209,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4428,30 +4223,30 @@ reactant1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4459,17 +4254,13 @@ n = 1.5, Ea = (-894, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4477,32 +4268,32 @@ reactant1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4510,17 +4301,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4528,32 +4315,32 @@ reactant1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4561,17 +4348,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4579,32 +4362,32 @@ reactant1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4612,17 +4395,13 @@ n = -3.3, Ea = (3895, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4630,36 +4409,36 @@ reactant1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -4667,17 +4446,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4685,36 +4460,36 @@ reactant1 = """ CH2NO -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 0 {1,S} {5,D} -5 O 0 {4,D} +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4722,17 +4497,13 @@ n = 1.9, Ea = (-1113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4740,24 +4511,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4765,17 +4536,13 @@ n = -0.4, Ea = (16600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4783,43 +4550,44 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.4e+18, 'cm^6/(mol^2*s)'), + n = -1.3, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4827,43 +4595,44 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+17, 'cm^6/(mol^2*s)'), + n = -0.6, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4871,45 +4640,46 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+19, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+19, 'cm^6/(mol^2*s)'), + n = -1, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4917,24 +4687,24 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -4953,17 +4723,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4971,39 +4737,40 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4300, 'cm^3/(mol*s)'), n=2.7, Ea=(-1822, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4300, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-1822, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5011,26 +4778,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5038,17 +4805,13 @@ n = 1.5, Ea = (3449, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5056,39 +4819,40 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(740000, 'cm^3/(mol*s)'), n=2.4, Ea=(53502, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (740000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (53502, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5096,26 +4860,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5123,17 +4887,13 @@ n = 0, Ea = (400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5141,26 +4901,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -5168,17 +4928,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5186,26 +4942,26 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5213,17 +4969,13 @@ n = 0, Ea = (-445, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5231,28 +4983,28 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -5271,17 +5023,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5289,30 +5037,30 @@ reactant1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -5331,17 +5079,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5349,28 +5093,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5378,17 +5122,13 @@ n = 0, Ea = (3580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5396,28 +5136,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5425,17 +5165,13 @@ n = 0, Ea = (3760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5443,41 +5179,42 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9600000.0, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9600000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5485,30 +5222,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -5522,17 +5259,13 @@ ), Arrhenius(A=(1.6e+18, 'cm^3/(mol*s)'), n=0, Ea=(29410, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5540,26 +5273,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -5567,17 +5300,13 @@ n = 0, Ea = (60500, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5585,41 +5314,42 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(160000, 'cm^3/(mol*s)'), n=2.2, Ea=(17943, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (17943, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5627,43 +5357,44 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ HOCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 H 0 {1,S} -4 O 0 {2,D} +1 O 0 2 {2,S} {3,S} +2 C 1 0 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(36000, 'cm^3/(mol*s)'), n=2.5, Ea=(28660, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (36000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (28660, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5671,26 +5402,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -5704,17 +5435,13 @@ ), Arrhenius(A=(710000, 'cm^3/(mol*s)'), n=1.8, Ea=(1133, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5722,35 +5449,36 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 H 0 {1,S} -4 O 0 {2,D} +1 O 0 2 {2,S} {3,S} +2 C 1 0 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+25, 'cm^3/(mol*s)'), n=-6, Ea=(2981, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+25, 'cm^3/(mol*s)'), + n = -6, + Ea = (2981, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5758,22 +5486,22 @@ reactant1 = """ HOCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 H 0 {1,S} -4 O 0 {2,D} +1 O 0 2 {2,S} {3,S} +2 C 1 0 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -5782,17 +5510,13 @@ Arrhenius(A=(3.5e+56, 's^-1'), n=-15, Ea=(46500, 'cal/mol'), T0=(1, 'K')), Arrhenius(A=(2.5e+69, 's^-1'), n=-18, Ea=(60000, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5800,30 +5524,30 @@ reactant1 = """ HOCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 H 0 {1,S} -4 O 0 {2,D} +1 O 0 2 {2,S} {3,S} +2 C 1 0 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -5837,17 +5561,13 @@ ), Arrhenius(A=(9500000.0, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5855,30 +5575,30 @@ reactant1 = """ HOCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 H 0 {1,S} -4 O 0 {2,D} +1 O 0 2 {2,S} {3,S} +2 C 1 0 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5886,17 +5606,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5904,28 +5620,28 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5933,17 +5649,13 @@ n = 1.5, Ea = (2444, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5951,28 +5663,28 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5980,17 +5692,13 @@ n = 0.6, Ea = (2760, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5998,43 +5706,44 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (36461, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6042,30 +5751,30 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6073,17 +5782,13 @@ n = 1.6, Ea = (-1055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6091,45 +5796,46 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (41000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10206, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6137,47 +5843,48 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.4, Ea=(4310, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (32, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (4310, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6185,33 +5892,34 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(49000000000.0, 's^-1'), n=-0.9, Ea=(16755, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (49000000000.0, 's^-1'), + n = -0.9, + Ea = (16755, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6219,26 +5927,26 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6246,17 +5954,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6264,26 +5968,26 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6291,17 +5995,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6309,26 +6009,26 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6336,17 +6036,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6354,28 +6050,28 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6383,17 +6079,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6401,28 +6093,28 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6430,17 +6122,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6448,34 +6136,34 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6483,17 +6171,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6501,30 +6185,30 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -6532,17 +6216,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6550,43 +6230,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.2, Ea=(8755, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4100, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (8755, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6594,43 +6275,44 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (440000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (6577, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6638,32 +6320,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6671,17 +6353,13 @@ n = 2.2, Ea = (2506, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6689,47 +6367,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (21000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6737,34 +6416,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6772,17 +6451,13 @@ n = 0, Ea = (10030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6790,34 +6465,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6825,17 +6500,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6843,28 +6514,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6872,17 +6543,13 @@ n = 0, Ea = (15100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6890,28 +6557,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6919,17 +6586,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6937,28 +6600,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -6966,17 +6629,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6984,32 +6643,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7017,17 +6676,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7035,43 +6690,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=3, Ea=(2780, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 3, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7079,30 +6735,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7110,17 +6766,13 @@ n = 0.3, Ea = (727, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7128,45 +6780,46 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1800, 'cm^3/(mol*s)'), n=2.8, Ea=(-3730, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1800, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (-3730, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7174,32 +6827,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7207,17 +6860,13 @@ n = 0, Ea = (1075, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7225,30 +6874,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -7256,17 +6905,13 @@ n = 0, Ea = (28297, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7274,30 +6919,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7305,17 +6950,13 @@ n = 0, Ea = (9842, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7323,32 +6964,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -7356,17 +6997,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7374,20 +7011,20 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -7398,17 +7035,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7416,20 +7049,20 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -7440,17 +7073,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7458,39 +7087,40 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+18, 'cm^3/(mol*s)'), n=-1.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+18, 'cm^3/(mol*s)'), + n = -1.6, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7498,30 +7128,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7529,17 +7159,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7547,26 +7173,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7574,17 +7200,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7592,28 +7214,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7621,17 +7243,13 @@ n = 0.1, Ea = (161, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7639,41 +7257,42 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(860000, 'cm^3/(mol*s)'), n=2, Ea=(6776, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (860000, 'cm^3/(mol*s)'), + n = 2, + Ea = (6776, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7681,28 +7300,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7710,17 +7329,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7728,32 +7343,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7761,17 +7376,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7779,28 +7390,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7808,17 +7419,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7826,32 +7433,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -7859,17 +7466,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7877,30 +7480,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -7908,17 +7511,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7926,28 +7525,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -7955,17 +7554,13 @@ n = 0, Ea = (430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7973,28 +7568,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8002,17 +7597,13 @@ n = 0, Ea = (430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8020,26 +7611,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8047,17 +7638,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8065,26 +7652,26 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8092,17 +7679,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8110,30 +7693,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8141,17 +7724,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8159,28 +7738,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8188,17 +7767,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8206,30 +7781,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8237,17 +7812,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8255,30 +7826,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8286,17 +7857,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8304,24 +7871,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8329,17 +7896,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8347,24 +7910,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8372,17 +7935,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8390,26 +7949,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8417,17 +7976,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8435,26 +7990,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8462,17 +8017,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8480,26 +8031,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -8507,17 +8058,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8525,28 +8072,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8554,17 +8101,13 @@ n = 0, Ea = (-755, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8572,28 +8115,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -8601,17 +8144,13 @@ n = 1.8, Ea = (-1040, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8619,24 +8158,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -8644,17 +8183,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8662,24 +8197,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -8687,17 +8222,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8705,32 +8236,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8738,17 +8269,13 @@ n = 1.2, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8756,32 +8283,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8789,17 +8316,13 @@ n = 1.2, Ea = (4491, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8807,32 +8330,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8840,17 +8363,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8858,32 +8377,32 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8891,17 +8410,13 @@ n = 0, Ea = (5305, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8909,34 +8424,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8944,17 +8459,13 @@ n = 1.4, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8962,34 +8473,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -8997,17 +8508,13 @@ n = 1.4, Ea = (113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9015,36 +8522,36 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9052,17 +8559,13 @@ n = 0, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9070,34 +8573,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9105,17 +8608,13 @@ n = 0, Ea = (46600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9123,34 +8622,34 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9158,17 +8657,13 @@ n = 0, Ea = (54800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9176,30 +8671,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9207,17 +8702,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9225,30 +8716,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9256,17 +8747,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9274,30 +8761,30 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9305,17 +8792,13 @@ n = 0, Ea = (-693, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9323,32 +8806,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9356,17 +8839,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9374,34 +8853,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9409,17 +8888,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9427,32 +8902,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -9466,17 +8941,13 @@ ), Arrhenius(A=(2.9e+16, 'cm^3/(mol*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9484,34 +8955,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -9519,17 +8990,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9537,34 +9004,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9572,17 +9039,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9590,49 +9053,50 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.8, Ea=(5862, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (5862, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9640,38 +9104,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9679,17 +9143,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9697,38 +9157,38 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -9736,17 +9196,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9754,51 +9210,52 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(22, 'cm^3/(mol*s)'), n=3.1, Ea=(16227, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (22, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (16227, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9806,30 +9263,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9837,17 +9294,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9855,30 +9308,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9886,17 +9339,13 @@ n = 0, Ea = (745, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9904,30 +9353,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9935,17 +9384,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9953,32 +9398,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -9986,17 +9431,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10004,34 +9445,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10039,17 +9480,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10057,32 +9494,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10090,17 +9527,13 @@ n = 0, Ea = (1749, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10108,32 +9541,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10141,17 +9574,13 @@ n = -4.9, Ea = (9080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10159,36 +9588,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10196,17 +9625,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10214,38 +9639,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10253,17 +9678,13 @@ n = 0, Ea = (15073, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10271,36 +9692,36 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10308,17 +9729,13 @@ n = 0, Ea = (2981, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10326,38 +9743,38 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10365,17 +9782,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10383,36 +9796,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10420,17 +9833,13 @@ n = 0, Ea = (9220, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10438,49 +9847,50 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.1e-07, 'cm^3/(mol*s)'), n=6.5, Ea=(274, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.1e-07, 'cm^3/(mol*s)'), + n = 6.5, + Ea = (274, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10488,51 +9898,52 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9200000.0, 'cm^3/(mol*s)'), n=2, Ea=(990, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (990, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10540,53 +9951,54 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.5, Ea=(16850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (110000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10594,51 +10006,52 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730000, 'cm^3/(mol*s)'), n=2.5, Ea=(49160, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (49160, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10646,42 +10059,42 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -10700,17 +10113,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10718,40 +10127,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10759,17 +10168,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10777,34 +10182,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -10812,17 +10217,13 @@ n = 0, Ea = (16055, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10830,34 +10231,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -10865,17 +10266,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10883,34 +10280,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -10918,17 +10315,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10936,34 +10329,34 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -10971,17 +10364,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10989,36 +10378,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11026,17 +10415,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11044,38 +10429,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11083,17 +10468,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11101,36 +10482,36 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11138,17 +10519,13 @@ n = 1.1, Ea = (-1975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11156,53 +10533,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.8, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11210,38 +10588,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -11249,17 +10627,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11267,40 +10641,40 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11308,17 +10682,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11326,46 +10696,46 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11373,17 +10743,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11391,32 +10757,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -11424,17 +10790,13 @@ n = 0, Ea = (-400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11442,32 +10804,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -11475,17 +10837,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11493,32 +10851,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -11526,17 +10884,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11544,45 +10898,46 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.6, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.6, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11590,32 +10945,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, duplicate = True, @@ -11634,17 +10989,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11652,32 +11003,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, duplicate = True, @@ -11696,17 +11047,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11714,47 +11061,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.13, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11762,34 +11110,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -11797,17 +11145,13 @@ n = 1.7, Ea = (2061, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11815,47 +11159,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(0.024, 'cm^3/(mol*s)'), n=3.9, Ea=(1723, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.024, 'cm^3/(mol*s)'), + n = 3.9, + Ea = (1723, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11863,47 +11208,48 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(320000, 'cm^3/(mol*s)'), n=2.2, Ea=(5256, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (320000, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (5256, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11911,34 +11257,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -11946,17 +11292,13 @@ n = 0, Ea = (60010, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11964,38 +11306,38 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12003,17 +11345,13 @@ n = 1.6, Ea = (16630, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12021,30 +11359,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12052,17 +11390,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12070,30 +11404,30 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12101,17 +11435,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12119,30 +11449,30 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12150,17 +11480,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12168,32 +11494,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12201,17 +11527,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12219,34 +11541,34 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12254,17 +11576,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12272,32 +11590,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -12305,17 +11623,13 @@ n = -0.8, Ea = (179, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12323,32 +11637,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -12356,17 +11670,13 @@ n = 1, Ea = (-197, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12374,45 +11684,46 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.7, 'cm^3/(mol*s)'), n=3.1, Ea=(-272, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.7, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (-272, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12420,32 +11731,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -12453,17 +11764,13 @@ n = -0.8, Ea = (179, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12471,32 +11778,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -12504,17 +11811,13 @@ n = -0.8, Ea = (179, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12522,49 +11825,50 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(5400, 'cm^3/(mol*s)'), n=2.8, Ea=(5860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5400, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (5860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12572,34 +11876,34 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -12607,17 +11911,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12625,36 +11925,36 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12662,17 +11962,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12680,32 +11976,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12713,17 +12009,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12731,38 +12023,38 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12770,17 +12062,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12788,34 +12076,34 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -12823,17 +12111,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12841,28 +12125,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ C(T) -1 C 4T +1 C 4T 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12870,17 +12154,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12888,28 +12168,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12917,17 +12197,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12935,34 +12211,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -12970,17 +12246,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12988,28 +12260,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13017,17 +12289,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13035,41 +12303,42 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(6100000.0, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6100000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13077,28 +12346,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13106,17 +12375,13 @@ n = -0.6, Ea = (15000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13124,30 +12389,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -13155,17 +12420,13 @@ n = 0.7, Ea = (2579, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13173,30 +12434,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13204,17 +12465,13 @@ n = 2, Ea = (12713, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13222,30 +12479,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13253,17 +12510,13 @@ n = 1.6, Ea = (2106, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13271,26 +12524,26 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -13309,17 +12562,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13327,32 +12576,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -13360,17 +12609,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13378,32 +12623,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -13411,17 +12656,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13429,30 +12670,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -13460,17 +12701,13 @@ n = 1.8, Ea = (30600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13478,32 +12715,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13511,17 +12748,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13529,31 +12762,32 @@ reactant1 = """ H2CC -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 2S {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 2S 0 {1,D} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(10000000.0, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (10000000.0, 's^-1'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13561,28 +12795,28 @@ reactant1 = """ H2CC -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 2S {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 2S 0 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13590,17 +12824,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13608,30 +12838,30 @@ reactant1 = """ H2CC -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 2S {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 2S 0 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13639,17 +12869,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13657,30 +12883,30 @@ reactant1 = """ H2CC -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 2S {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 2S 0 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -13688,17 +12914,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13706,39 +12928,40 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (400000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13746,26 +12969,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C(T) -1 C 4T +1 C 4T 0 """, product1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13773,17 +12996,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13791,26 +13010,26 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -13818,17 +13037,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13836,28 +13051,28 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -13865,17 +13080,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13883,28 +13094,28 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -13912,17 +13123,13 @@ n = 2, Ea = (8000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13930,41 +13137,42 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.4, Ea=(864, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (410000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (864, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13972,32 +13180,32 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -14005,17 +13213,13 @@ n = -0.2, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14023,34 +13227,34 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14058,17 +13262,13 @@ n = 0, Ea = (976, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14076,34 +13276,30 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ C(T) -1 C 4T +1 C 4T 0 """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.5e+16, 'cm^3/(mol*s)'), n=0, Ea=(142300, 'cal/mol'), T0=(1, 'K')), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14111,24 +13307,24 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14136,17 +13332,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14154,26 +13346,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -14181,17 +13373,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14199,26 +13387,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -14226,17 +13414,13 @@ n = 0, Ea = (980, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14244,38 +13428,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14283,17 +13467,13 @@ n = 1.6, Ea = (2827, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14301,38 +13481,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14340,17 +13520,13 @@ n = 1.8, Ea = (5098, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14358,38 +13534,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14397,17 +13573,13 @@ n = 1.6, Ea = (3038, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14415,38 +13587,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14454,17 +13626,13 @@ n = 1.9, Ea = (1824, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14472,38 +13640,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14511,17 +13679,13 @@ n = 1.7, Ea = (5459, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14529,38 +13693,38 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14568,17 +13732,13 @@ n = 2, Ea = (4448, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14586,40 +13746,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14627,17 +13787,13 @@ n = 0.1, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14645,40 +13801,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14686,17 +13842,13 @@ n = 0.3, Ea = (600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14704,40 +13856,40 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14745,17 +13897,13 @@ n = 0.3, Ea = (1634, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14763,55 +13911,56 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.5, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14819,55 +13968,56 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.5, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (12000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (15750, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14875,42 +14025,42 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -14918,17 +14068,13 @@ n = 0, Ea = (24000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14936,57 +14082,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(730, 'cm^3/(mol*s)'), n=3, Ea=(7948, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (730, 'cm^3/(mol*s)'), + n = 3, + Ea = (7948, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14994,57 +14141,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.2, Ea=(9622, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (9622, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15052,57 +14200,58 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(150, 'cm^3/(mol*s)'), n=3, Ea=(7649, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (150, 'cm^3/(mol*s)'), + n = 3, + Ea = (7649, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15110,30 +14259,30 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -15144,17 +14293,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15162,36 +14307,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15199,17 +14344,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15217,36 +14358,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15254,17 +14395,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15272,36 +14409,36 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15309,17 +14446,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15327,38 +14460,38 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15366,17 +14499,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15384,44 +14513,44 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15429,17 +14558,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15447,38 +14572,38 @@ reactant1 = """ CH3CHOH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, @@ -15497,17 +14622,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15515,30 +14636,30 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -15552,17 +14673,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15570,36 +14687,36 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15607,17 +14724,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15625,36 +14738,36 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15662,17 +14775,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15680,38 +14789,38 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15719,17 +14828,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15737,40 +14842,40 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15778,17 +14883,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15796,44 +14897,44 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -15842,17 +14943,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15860,38 +14957,38 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15899,17 +14996,13 @@ n = 1.1, Ea = (-1975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15917,43 +15010,44 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(13000000000000.0, 's^-1'), n=0, Ea=(20060, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13000000000000.0, 's^-1'), + n = 0, + Ea = (20060, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15961,36 +15055,36 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -15998,17 +15092,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16016,38 +15106,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16055,17 +15145,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16073,38 +15159,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16112,17 +15198,13 @@ n = 0, Ea = (645, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16130,38 +15212,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -16169,17 +15251,13 @@ n = -4.9, Ea = (9080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16187,34 +15265,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16222,17 +15300,13 @@ n = -0.3, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16240,34 +15314,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16275,17 +15349,13 @@ n = 0.4, Ea = (5359, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16293,34 +15363,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16328,17 +15398,13 @@ n = -1.9, Ea = (2975, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16346,34 +15412,34 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16381,17 +15447,13 @@ n = -0.2, Ea = (3556, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16399,36 +15461,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16436,17 +15498,13 @@ n = 0.3, Ea = (-1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16454,36 +15512,36 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16491,17 +15549,13 @@ n = -0.6, Ea = (800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16509,38 +15563,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16548,17 +15602,13 @@ n = -2.2, Ea = (14030, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16566,38 +15616,38 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16605,17 +15655,13 @@ n = 0.4, Ea = (14864, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16623,49 +15669,50 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (120000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (37554, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16673,53 +15720,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 5.8, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16727,53 +15775,54 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(25, 'cm^3/(mol*s)'), n=3.1, Ea=(5727, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (25, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (5727, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16781,47 +15830,48 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.6, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (240, 'cm^3/(mol*s)'), + n = 3.6, + Ea = (11266, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16829,34 +15879,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16864,17 +15914,13 @@ n = 1.7, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16882,34 +15928,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, duplicate = True, @@ -16928,17 +15974,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16946,34 +15988,34 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -16981,17 +16023,13 @@ n = 2, Ea = (4400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -16999,49 +16037,50 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CHCHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} {5,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.13, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17049,36 +16088,36 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17086,17 +16125,13 @@ n = 0.3, Ea = (1600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17104,40 +16139,40 @@ reactant1 = """ CH2CHOH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, reversible = False, @@ -17146,17 +16181,13 @@ n = 1.8, Ea = (39000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17164,39 +16195,40 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(2.4e+25, 's^-1'), n=-4.8, Ea=(43424, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.4e+25, 's^-1'), + n = -4.8, + Ea = (43424, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17204,39 +16236,40 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.2e+30, 's^-1'), n=-6.1, Ea=(41332, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.2e+30, 's^-1'), + n = -6.1, + Ea = (41332, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17244,32 +16277,32 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17277,17 +16310,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17295,32 +16324,32 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -17328,17 +16357,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17346,32 +16371,32 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17379,17 +16404,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17397,32 +16418,32 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17430,17 +16451,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17448,34 +16465,34 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17483,17 +16500,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17501,34 +16514,34 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17536,17 +16549,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17554,38 +16563,38 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17593,17 +16602,13 @@ n = -1.8, Ea = (11067, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17611,40 +16616,40 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17652,17 +16657,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17670,36 +16671,36 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -17707,17 +16708,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17725,42 +16722,42 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -17768,17 +16765,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17786,36 +16779,36 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17823,17 +16816,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17841,34 +16830,34 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17876,17 +16865,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17894,26 +16879,26 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -17921,17 +16906,13 @@ n = -2, Ea = (14584, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17939,32 +16920,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -17972,17 +16953,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -17990,32 +16967,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18023,17 +17000,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18041,32 +17014,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -18074,17 +17047,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18092,32 +17061,32 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18125,17 +17094,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18143,34 +17108,34 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18178,17 +17143,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18196,38 +17157,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -18235,17 +17196,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18253,38 +17210,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18292,17 +17249,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18310,38 +17263,38 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18349,17 +17302,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18367,30 +17316,30 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -18398,17 +17347,13 @@ n = 0.9, Ea = (2840, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18416,30 +17361,30 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18447,17 +17392,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18465,30 +17406,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -18496,17 +17437,13 @@ n = 0, Ea = (-517, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18514,30 +17451,30 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18545,17 +17482,13 @@ n = 0, Ea = (1350, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18563,30 +17496,30 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18594,17 +17527,13 @@ n = 2, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18612,32 +17541,32 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -18645,17 +17574,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18663,32 +17588,32 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -18696,17 +17621,13 @@ n = 0, Ea = (-1013, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18714,32 +17635,32 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18747,17 +17668,13 @@ n = 2, Ea = (3000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18765,34 +17682,34 @@ reactant1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -18800,17 +17717,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18818,30 +17731,30 @@ reactant1 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18849,17 +17762,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18867,30 +17776,30 @@ reactant1 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18898,17 +17807,13 @@ n = 2, Ea = (1900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18916,32 +17821,32 @@ reactant1 = """ HCCOH -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -18949,17 +17854,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -18967,28 +17868,28 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -18996,17 +17897,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19014,32 +17911,32 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -19047,17 +17944,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19065,30 +17958,30 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -19096,17 +17989,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19114,30 +18003,30 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19145,17 +18034,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19163,34 +18048,34 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -19198,17 +18083,13 @@ n = -0.1, Ea = (1150, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19216,34 +18097,34 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19251,17 +18132,13 @@ n = 0, Ea = (1020, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19269,47 +18146,48 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, - kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=2.7, Ea=(3540, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (3540, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19317,32 +18195,32 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -19350,17 +18228,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19368,30 +18242,30 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -19399,17 +18273,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19417,38 +18287,38 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -19456,17 +18326,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19474,20 +18340,20 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -19498,17 +18364,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19516,26 +18378,26 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -19543,17 +18405,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19561,26 +18419,26 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -19588,17 +18446,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19606,32 +18460,32 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -19639,17 +18493,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19657,32 +18507,32 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -19690,17 +18540,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19708,28 +18554,28 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -19737,17 +18583,13 @@ n = 0, Ea = (2600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19755,26 +18597,26 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ C(T) -1 C 4T +1 C 4T 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -19782,17 +18624,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19800,32 +18638,32 @@ reactant1 = """ OCHCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 C 0 {2,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -19833,17 +18671,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19851,38 +18685,38 @@ reactant1 = """ OCHCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 C 0 {2,S} {5,S} {6,D} -5 H 0 {4,S} -6 O 0 {4,D} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 0 {1,S} {5,S} {6,D} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -19890,17 +18724,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19908,38 +18738,34 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(2.2e+16, 'cm^3/(mol*s)'), n=0, Ea=(93470, 'cal/mol'), T0=(1, 'K')), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19947,41 +18773,42 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(640000, 'cm^3/(mol*s)'), n=2.4, Ea=(10171, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (640000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (10171, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -19989,28 +18816,28 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20018,17 +18845,13 @@ n = 1.9, Ea = (6460, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20036,43 +18859,44 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2000000.0, 'cm^3/(mol*s)'), n=2, Ea=(566, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2000000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (566, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20080,32 +18904,32 @@ reactant1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20113,17 +18937,13 @@ n = 0, Ea = (22000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20131,39 +18951,40 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(720000, 'cm^3/(mol*s)'), n=2.3, Ea=(799, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (720000, 'cm^3/(mol*s)'), + n = 2.3, + Ea = (799, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20171,26 +18992,26 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -20198,17 +19019,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20216,26 +19033,26 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -20249,17 +19066,13 @@ ), Arrhenius(A=(0.86, 'cm^3/(mol*s)'), n=4, Ea=(1673, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20267,41 +19080,42 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(4000000.0, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4000000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20309,30 +19123,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20340,17 +19154,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20358,43 +19168,44 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.9, Ea=(-1152, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (-1152, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20402,28 +19213,28 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -20431,17 +19242,13 @@ n = 0.5, Ea = (29586, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20449,28 +19256,28 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20478,17 +19285,13 @@ n = 1.2, Ea = (35100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20496,30 +19299,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20527,17 +19330,13 @@ n = 0, Ea = (10000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20545,41 +19344,42 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.9, Ea=(2444, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (2444, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20587,30 +19387,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -20618,17 +19418,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20636,30 +19432,30 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -20667,17 +19463,13 @@ n = 1.6, Ea = (-1250, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20685,28 +19477,28 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20714,17 +19506,13 @@ n = -2.7, Ea = (1258, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20732,28 +19520,28 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20761,17 +19549,13 @@ n = 0.4, Ea = (-814, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20779,45 +19563,46 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(71, 'cm^3/(mol*s)'), n=3, Ea=(-4940, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (71, 'cm^3/(mol*s)'), + n = 3, + Ea = (-4940, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20825,43 +19610,44 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.6e+16, 'cm^3/(mol*s)'), n=-1.4, Ea=(268, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (268, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20869,43 +19655,44 @@ reactant1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(6.5e+16, 'cm^3/(mol*s)'), n=-1.4, Ea=(268, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6.5e+16, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (268, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20913,24 +19700,24 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ N -1 N 3 +1 N 3Q 1 """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -20938,17 +19725,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20956,24 +19739,24 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -20981,17 +19764,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -20999,26 +19778,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21026,17 +19805,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21044,26 +19819,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ N -1 N 3 +1 N 3Q 1 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21071,17 +19846,13 @@ n = 0.5, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21089,39 +19860,40 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, - kinetics = Arrhenius(A=(460000, 'cm^3/(mol*s)'), n=2, Ea=(6500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (460000, 'cm^3/(mol*s)'), + n = 2, + Ea = (6500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21129,26 +19901,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21156,17 +19928,13 @@ n = 1.5, Ea = (100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21174,30 +19942,30 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21205,17 +19973,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21223,24 +19987,24 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21248,17 +20012,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21266,26 +20026,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21293,17 +20053,13 @@ n = -0.4, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21311,26 +20067,26 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21338,17 +20094,13 @@ n = -0.2, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21356,30 +20108,30 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21387,17 +20139,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21405,28 +20153,28 @@ reactant1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21434,17 +20182,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21452,24 +20196,24 @@ reactant1 = """ N -1 N 3 +1 N 3Q 1 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21477,17 +20221,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21495,24 +20235,24 @@ reactant1 = """ N -1 N 3 +1 N 3Q 1 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -21520,17 +20260,13 @@ n = 1, Ea = (6280, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21538,24 +20274,24 @@ reactant1 = """ N -1 N 3 +1 N 3Q 1 """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -21563,17 +20299,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21581,33 +20313,34 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(65000000.0, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (65000000.0, 's^-1'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21615,26 +20348,26 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21642,17 +20375,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21660,26 +20389,26 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -21687,17 +20416,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21705,26 +20430,26 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21732,17 +20457,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21750,26 +20471,26 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -21777,17 +20498,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21795,28 +20512,28 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21824,17 +20541,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21842,28 +20555,28 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21871,17 +20584,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21889,32 +20598,32 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21922,17 +20631,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21940,28 +20645,28 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -21969,17 +20674,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -21987,30 +20688,30 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22018,17 +20719,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22036,28 +20733,28 @@ reactant1 = """ NNH -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -22065,17 +20762,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22083,28 +20776,28 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22112,17 +20805,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22130,28 +20819,28 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22159,17 +20848,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22177,28 +20862,28 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22206,17 +20891,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22224,30 +20905,30 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22255,17 +20936,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22273,45 +20950,46 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.7, Ea=(-1600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22319,30 +20997,30 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22350,17 +21028,13 @@ n = 0, Ea = (25000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22368,32 +21042,32 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22401,17 +21075,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22419,43 +21089,44 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(20000, 'cm^3/(mol*s)'), n=2, Ea=(13000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (20000, 'cm^3/(mol*s)'), + n = 2, + Ea = (13000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22463,32 +21134,32 @@ reactant1 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -22496,17 +21167,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22514,28 +21181,28 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22543,17 +21210,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22561,28 +21224,28 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22590,17 +21253,13 @@ n = 1.5, Ea = (378, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22608,28 +21267,28 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -22648,17 +21307,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22666,30 +21321,30 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22697,17 +21352,13 @@ n = 2, Ea = (-1192, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22715,45 +21366,46 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(29000, 'cm^3/(mol*s)'), n=2.7, Ea=(-1600, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22761,30 +21413,30 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22792,17 +21444,13 @@ n = 0, Ea = (25000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22810,45 +21458,46 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ N2H3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N 1 {1,S} {5,S} -5 H 0 {4,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,S} {5,S} +5 H 0 0 {4,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(10, 'cm^3/(mol*s)'), n=3.5, Ea=(-467, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (10, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (-467, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22856,32 +21505,32 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2NN -1 H 0 {3,S} -2 H 0 {3,S} -3 N 0 {1,S} {2,S} {4,S} -4 N 2S {3,S} +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 N 0 1 {1,S} {2,S} {4,S} +4 N 2S 1 {3,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -22889,17 +21538,13 @@ n = -1.1, Ea = (1113, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22907,32 +21552,32 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -22940,17 +21585,13 @@ n = 1.9, Ea = (-1152, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -22958,32 +21599,32 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -22991,17 +21632,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23009,26 +21646,26 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23036,17 +21673,13 @@ n = 0.7, Ea = (650, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23054,26 +21687,26 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23081,17 +21714,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23099,28 +21728,28 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23128,17 +21757,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23146,28 +21771,28 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -23175,17 +21800,13 @@ n = 0, Ea = (16000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23193,30 +21814,30 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23224,17 +21845,13 @@ n = 0, Ea = (3100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23242,43 +21859,44 @@ reactant1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(44000, 'cm^3/(mol*s)'), n=2.6, Ea=(4040, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (44000, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (4040, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23286,28 +21904,28 @@ reactant1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23315,17 +21933,13 @@ n = 0, Ea = (-497, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23333,26 +21947,26 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23360,17 +21974,13 @@ n = 0, Ea = (362, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23378,26 +21988,26 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23405,17 +22015,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23423,43 +22029,44 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.9, 'cm^3/(mol*s)'), n=3.3, Ea=(3044, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.9, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (3044, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23467,43 +22074,44 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.3, Ea=(4983, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (19, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (4983, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23511,41 +22119,42 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(13000, 'cm^3/(mol*s)'), n=2.8, Ea=(29770, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13000, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (29770, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23553,41 +22162,42 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(2.4, 'cm^3/(mol*s)'), n=3.7, Ea=(32400, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.4, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (32400, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23595,34 +22205,34 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23630,17 +22240,13 @@ n = 0, Ea = (27599, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23648,30 +22254,30 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -23679,17 +22285,13 @@ n = 0.7, Ea = (20900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23697,28 +22299,28 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23726,17 +22328,13 @@ n = 0.9, Ea = (5000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23744,28 +22342,28 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23773,17 +22371,13 @@ n = 1.9, Ea = (3850, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23791,28 +22385,28 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23820,17 +22414,13 @@ n = 0, Ea = (5960, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23838,30 +22428,30 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -23869,17 +22459,13 @@ n = 0, Ea = (-520, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23887,32 +22473,32 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -23920,17 +22506,13 @@ n = 0, Ea = (32700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23938,51 +22520,52 @@ reactant1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.35, 'cm^3/(mol*s)'), n=3.6, Ea=(12140, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.35, 'cm^3/(mol*s)'), + n = 3.6, + Ea = (12140, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -23990,28 +22573,28 @@ reactant1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24019,17 +22602,13 @@ n = 1.5, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24037,30 +22616,30 @@ reactant1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24068,17 +22647,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24086,28 +22661,28 @@ reactant1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24115,17 +22690,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24133,28 +22704,28 @@ reactant1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24162,17 +22733,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24180,30 +22747,30 @@ reactant1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24211,17 +22778,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24229,36 +22792,36 @@ reactant1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24266,17 +22829,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24284,36 +22843,36 @@ reactant1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product3 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24321,17 +22880,13 @@ n = 0, Ea = (2940, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24339,30 +22894,30 @@ reactant1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24370,17 +22925,13 @@ n = 1.5, Ea = (16400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24388,43 +22939,44 @@ reactant1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(61, 'cm^3/(mol*s)'), n=3.3, Ea=(6285, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (61, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (6285, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24432,43 +22984,44 @@ reactant1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(380000, 'cm^3/(mol*s)'), n=2.3, Ea=(6976, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (380000, 'cm^3/(mol*s)'), + n = 2.3, + Ea = (6976, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24476,32 +23029,32 @@ reactant1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24509,17 +23062,13 @@ n = 0, Ea = (-1240, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24527,26 +23076,26 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, duplicate = True, @@ -24565,17 +23114,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24583,26 +23128,26 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -24610,17 +23155,13 @@ n = 0, Ea = (27679, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24628,26 +23169,26 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24655,17 +23196,13 @@ n = 0, Ea = (15936, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24673,41 +23210,42 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.013, 'cm^3/(mol*s)'), n=4.7, Ea=(36560, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.013, 'cm^3/(mol*s)'), + n = 4.7, + Ea = (36560, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24715,28 +23253,28 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -24744,17 +23282,13 @@ n = 4.3, Ea = (25080, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24762,41 +23296,42 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(530000, 'cm^3/(mol*s)'), n=2.2, Ea=(46280, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (530000, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (46280, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24804,32 +23339,32 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product3 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -24837,17 +23372,13 @@ n = -2.6, Ea = (124890, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24855,39 +23386,40 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(110000, 'cm^3/(mol*s)'), n=2.6, Ea=(1908, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (110000, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (1908, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24895,39 +23427,40 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.6, Ea=(4980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (4980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24935,26 +23468,26 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -24962,17 +23495,13 @@ n = 0.4, Ea = (20665, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -24980,39 +23509,40 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(3500, 'cm^3/(mol*s)'), n=2.6, Ea=(4980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3500, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (4980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25020,28 +23550,28 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25049,17 +23579,13 @@ n = 1.8, Ea = (10300, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25067,41 +23593,42 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(59000, 'cm^3/(mol*s)'), n=2.4, Ea=(12500, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (59000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (12500, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25109,41 +23636,42 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(0.002, 'cm^3/(mol*s)'), n=4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.002, 'cm^3/(mol*s)'), + n = 4, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25151,41 +23679,42 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.00078, 'cm^3/(mol*s)'), n=4, Ea=(4000, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.00078, 'cm^3/(mol*s)'), + n = 4, + Ea = (4000, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25193,28 +23722,28 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25222,17 +23751,13 @@ n = 0, Ea = (75100, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25240,26 +23765,26 @@ reactant1 = """ HNC -1 H 0 {2,S} -2 N 0 {1,S} {3,T} -3 C 0 {2,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25267,17 +23792,13 @@ n = 0, Ea = (3600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25285,26 +23806,26 @@ reactant1 = """ HNC -1 H 0 {2,S} -2 N 0 {1,S} {3,T} -3 C 0 {2,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25312,17 +23833,13 @@ n = 0, Ea = (2200, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25330,28 +23847,28 @@ reactant1 = """ HNC -1 H 0 {2,S} -2 N 0 {1,S} {3,T} -3 C 0 {2,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25359,17 +23876,13 @@ n = 0, Ea = (3700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25377,28 +23890,28 @@ reactant1 = """ HNC -1 H 0 {2,S} -2 N 0 {1,S} {3,T} -3 C 0 {2,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ NCCN -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 N 0 1 {2,T} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,T} +4 N 0 1 {3,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25406,17 +23919,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25424,24 +23933,24 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -25449,17 +23958,13 @@ n = 0.5, Ea = (723, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25467,26 +23972,26 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -25494,17 +23999,13 @@ n = -0.4, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25512,26 +24013,26 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -25539,17 +24040,13 @@ n = 0, Ea = (-417, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25557,39 +24054,40 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.8e+17, 'cm^3/(mol*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.8e+17, 'cm^3/(mol*s)'), + n = -2, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25597,28 +24095,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -25626,17 +24124,13 @@ n = -0.8, Ea = (344, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25644,28 +24138,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -25673,17 +24167,13 @@ n = -0.8, Ea = (344, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25691,28 +24181,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -25720,17 +24210,13 @@ n = -0.8, Ea = (344, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25738,28 +24224,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -25767,17 +24253,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25785,30 +24267,30 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25816,17 +24298,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25834,41 +24312,42 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(3800, 'cm^3/(mol*s)'), n=2.6, Ea=(3700, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3800, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (3700, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25876,30 +24355,30 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -25907,17 +24386,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25925,28 +24400,28 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -25954,17 +24429,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -25972,41 +24443,42 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(36000, 'cm^3/(mol*s)'), n=2.5, Ea=(2345, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (36000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2345, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26014,28 +24486,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26043,17 +24515,13 @@ n = 1.7, Ea = (13900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26061,28 +24529,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26090,17 +24558,13 @@ n = 2.1, Ea = (11430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26108,28 +24572,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -26137,17 +24601,13 @@ n = 1.4, Ea = (8520, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26155,28 +24615,28 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -26184,17 +24644,13 @@ n = 1.6, Ea = (44012, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26202,30 +24658,30 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26233,17 +24689,13 @@ n = 1.5, Ea = (3600, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26251,32 +24703,32 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26284,17 +24736,13 @@ n = 0, Ea = (22000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26302,30 +24750,30 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -26333,17 +24781,13 @@ n = 0, Ea = (35000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26351,30 +24795,30 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, reactant2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26382,17 +24826,13 @@ n = 0, Ea = (23700, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26400,28 +24840,28 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -26429,17 +24869,13 @@ n = 0.8, Ea = (1917, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26447,28 +24883,28 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -26476,17 +24912,13 @@ n = 0.6, Ea = (2076, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26494,28 +24926,28 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26523,17 +24955,13 @@ n = 1.5, Ea = (6617, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26541,28 +24969,28 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26570,17 +24998,13 @@ n = 1.5, Ea = (4133, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26588,43 +25012,44 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1200000.0, 'cm^3/(mol*s)'), n=2, Ea=(-248, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1200000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (-248, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26632,45 +25057,46 @@ reactant1 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(920000, 'cm^3/(mol*s)'), n=1.9, Ea=(3646, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (3646, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26678,35 +25104,36 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, - kinetics = Arrhenius(A=(4.2e+31, 's^-1'), n=-6.1, Ea=(61210, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4.2e+31, 's^-1'), + n = -6.1, + Ea = (61210, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26714,28 +25141,28 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26743,17 +25170,13 @@ n = 0.8, Ea = (8612, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26761,28 +25184,28 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -26790,17 +25213,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26808,30 +25227,30 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -26839,17 +25258,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26857,28 +25272,28 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26886,17 +25301,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26904,34 +25315,34 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26939,17 +25350,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -26957,34 +25364,34 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -26992,17 +25399,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27010,30 +25413,30 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27041,17 +25444,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27059,30 +25458,30 @@ reactant1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27090,17 +25489,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27108,26 +25503,26 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27135,17 +25530,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27153,26 +25544,26 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27180,17 +25571,13 @@ n = -0.5, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27198,28 +25585,28 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HON -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 N 2S {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 N 2S 1 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27227,17 +25614,13 @@ n = -0.1, Ea = (5126, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27245,32 +25628,32 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27278,17 +25661,13 @@ n = -0.1, Ea = (8042, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27296,30 +25675,30 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27327,17 +25706,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27345,28 +25720,28 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27374,17 +25749,13 @@ n = 0, Ea = (20000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27392,41 +25763,42 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(4e+19, 'cm^3/(mol*s)'), n=-2.2, Ea=(1743, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (4e+19, 'cm^3/(mol*s)'), + n = -2.2, + Ea = (1743, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27434,28 +25806,28 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27463,17 +25835,13 @@ n = -2.7, Ea = (1824, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27481,34 +25849,34 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product3 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27516,17 +25884,13 @@ n = 0, Ea = (-707, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27534,30 +25898,30 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27565,17 +25929,13 @@ n = 0, Ea = (-707, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27583,30 +25943,30 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27614,17 +25974,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27632,32 +25988,32 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -27665,17 +26021,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27683,26 +26035,26 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27710,17 +26062,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27728,45 +26076,46 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(28000, 'cm^3/(mol*s)'), n=2.5, Ea=(980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (28000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27774,34 +26123,34 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27809,17 +26158,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27827,28 +26172,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27856,17 +26201,13 @@ n = 0, Ea = (33800, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27874,28 +26215,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -27903,17 +26244,13 @@ n = 0, Ea = (20237, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27921,26 +26258,26 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27948,17 +26285,13 @@ n = 0, Ea = (20000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -27966,28 +26299,28 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -27995,17 +26328,13 @@ n = 2.2, Ea = (26900, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28013,45 +26342,46 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.4e-07, 'cm^3/(mol*s)'), n=5.6, Ea=(9220, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.4e-07, 'cm^3/(mol*s)'), + n = 5.6, + Ea = (9220, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28059,45 +26389,46 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.11, 'cm^3/(mol*s)'), n=4.2, Ea=(19850, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.11, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (19850, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28105,43 +26436,44 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(1700, 'cm^3/(mol*s)'), n=2.7, Ea=(-1427, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1700, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-1427, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28149,32 +26481,32 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28182,17 +26514,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28200,28 +26528,28 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28229,17 +26557,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28247,34 +26571,34 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -28282,17 +26606,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28300,30 +26620,30 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28331,17 +26651,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28349,34 +26665,34 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28384,17 +26700,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28402,43 +26714,44 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.58, 'cm^3/(mol*s)'), n=3.8, Ea=(115, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.58, 'cm^3/(mol*s)'), + n = 3.8, + Ea = (115, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28446,30 +26759,30 @@ reactant1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -28477,17 +26790,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28495,47 +26804,48 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NH3 -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1500, 'cm^3/(mol*s)'), n=3, Ea=(9940, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1500, 'cm^3/(mol*s)'), + n = 3, + Ea = (9940, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28543,45 +26853,46 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(860000, 'cm^3/(mol*s)'), n=2.3, Ea=(-32, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (860000, 'cm^3/(mol*s)'), + n = 2.3, + Ea = (-32, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28589,34 +26900,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28624,17 +26935,13 @@ n = 0, Ea = (8120, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28642,34 +26949,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ NH2 -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28677,17 +26984,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28695,34 +26998,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H2NO -1 N 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28730,17 +27033,13 @@ n = 1.9, Ea = (2961, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28748,32 +27047,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -28781,17 +27080,13 @@ n = 0, Ea = (8400, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28799,43 +27094,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.15, 'cm^3/(mol*s)'), n=3.5, Ea=(3950, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.15, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (3950, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28843,43 +27139,44 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ H2CN -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 N 1 1 {3,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.15, 'cm^3/(mol*s)'), n=3.5, Ea=(3950, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.15, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (3950, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28887,32 +27184,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -28920,17 +27217,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28938,47 +27231,48 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(810000, 'cm^3/(mol*s)'), n=1.9, Ea=(5504, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (810000, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (5504, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -28986,47 +27280,48 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(810000, 'cm^3/(mol*s)'), n=1.9, Ea=(4838, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (810000, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (4838, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29034,30 +27329,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ CH2CN -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,T} -5 N 0 {4,T} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {2,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -29065,17 +27360,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29083,32 +27374,32 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 0 1 {2,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29116,17 +27407,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29134,32 +27421,32 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 0 1 {2,T} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH2CN -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,T} -5 N 0 {4,T} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {2,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29167,17 +27454,13 @@ n = 2, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29185,45 +27468,46 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 0 1 {2,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.6, Ea=(4980, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (4980, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29231,34 +27515,34 @@ reactant1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 0 1 {2,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2CN -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,T} -5 N 0 {4,T} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {2,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29266,17 +27550,13 @@ n = 2, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29284,30 +27564,30 @@ reactant1 = """ CH2CN -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,T} -5 N 0 {4,T} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {2,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -29315,17 +27595,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29333,32 +27609,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ CH2CN -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,T} -5 N 0 {4,T} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {2,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29366,17 +27642,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29384,34 +27656,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HOCN -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, product1 = """ CH3CN -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 0 1 {2,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29419,17 +27691,13 @@ n = 0, Ea = (2000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29437,26 +27705,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -29464,17 +27732,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29482,28 +27746,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -29511,17 +27775,13 @@ n = 0, Ea = (-378, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29529,28 +27789,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29558,17 +27818,13 @@ n = 0, Ea = (-378, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29576,30 +27832,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -29607,17 +27863,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29625,28 +27877,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29654,17 +27906,13 @@ n = 0, Ea = (74000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29672,28 +27920,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29701,17 +27949,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29719,28 +27963,28 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -29748,17 +27992,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29766,30 +28006,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -29797,17 +28037,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29815,30 +28051,30 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product1 = """ CH2CN -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,T} -5 N 0 {4,T} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {2,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -29846,17 +28082,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29864,26 +28096,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -29891,17 +28123,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29909,26 +28137,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -29936,17 +28164,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29954,26 +28178,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -29981,17 +28205,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -29999,26 +28219,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30026,17 +28246,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30044,26 +28260,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -30071,17 +28287,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30089,28 +28301,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30118,17 +28330,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30136,28 +28344,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30165,17 +28373,13 @@ n = 0, Ea = (-511, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30183,26 +28387,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -30210,17 +28414,13 @@ n = 1.4, Ea = (20723, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30228,26 +28428,26 @@ reactant1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -30255,17 +28455,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30273,26 +28469,26 @@ reactant1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30300,17 +28496,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30318,28 +28510,28 @@ reactant1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30347,17 +28539,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30365,28 +28553,28 @@ reactant1 = """ NCN -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30394,17 +28582,13 @@ n = 0.5, Ea = (24580, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30412,24 +28596,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -30437,17 +28621,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30455,24 +28635,24 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -30480,17 +28660,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30498,26 +28674,26 @@ reactant1 = """ C(T) -1 C 4T +1 C 4T 0 """, reactant2 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30525,17 +28701,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30543,24 +28715,24 @@ reactant1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ C(T) -1 C 4T +1 C 4T 0 """, product2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -30568,17 +28740,13 @@ n = -0.4, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30586,49 +28754,50 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(150, 'cm^3/(mol*s)'), n=3.3, Ea=(20035, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (150, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (20035, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30636,49 +28805,50 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(2400, 'cm^3/(mol*s)'), n=2.9, Ea=(27470, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2400, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (27470, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30686,32 +28856,32 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, duplicate = True, @@ -30725,17 +28895,13 @@ ), Arrhenius(A=(2.5e+18, 'cm^3/(mol*s)'), n=-2.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), ], + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30743,34 +28909,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30778,17 +28944,13 @@ n = 0, Ea = (2285, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30796,34 +28958,34 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30831,17 +28993,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30849,32 +29007,32 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30882,17 +29040,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30900,34 +29054,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -30935,17 +29089,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -30953,34 +29103,34 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -30988,17 +29138,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31006,38 +29152,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -31045,17 +29191,13 @@ n = 1.8, Ea = (-994, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31063,40 +29205,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -31104,17 +29246,13 @@ n = 6.9, Ea = (-2910, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31122,53 +29260,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(810000, 'cm^3/(mol*s)'), n=1.9, Ea=(5504, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (810000, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (5504, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31176,53 +29315,54 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(810000, 'cm^3/(mol*s)'), n=1.9, Ea=(4838, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (810000, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (4838, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31230,38 +29370,38 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31269,17 +29409,13 @@ n = -0.2, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31287,45 +29423,46 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(7e+21, 'cm^3/(mol*s)'), n=-3.4, Ea=(1025, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7e+21, 'cm^3/(mol*s)'), + n = -3.4, + Ea = (1025, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31333,49 +29470,50 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(810000, 'cm^3/(mol*s)'), n=1.9, Ea=(5504, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (810000, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (5504, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31383,49 +29521,50 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(810000, 'cm^3/(mol*s)'), n=1.9, Ea=(4838, 'cal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (810000, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (4838, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31433,32 +29572,32 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -31466,17 +29605,13 @@ n = 0, Ea = (1000, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31484,34 +29619,34 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product2 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -31519,17 +29654,13 @@ n = -0.6, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31537,32 +29668,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, product2 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -31570,17 +29701,13 @@ n = 0, Ea = (1815, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31588,28 +29715,28 @@ reactant1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -31617,17 +29744,13 @@ n = 0, Ea = (570, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31635,26 +29758,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, product2 = """ N -1 N 3 +1 N 3Q 1 """, degeneracy = 1, kinetics = Arrhenius( @@ -31662,17 +29785,13 @@ n = 0, Ea = (8640, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31680,26 +29799,26 @@ reactant1 = """ C2 -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, reactant2 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product1 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, product2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -31707,17 +29826,13 @@ n = 0, Ea = (41730, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31725,38 +29840,38 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -31764,17 +29879,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31782,40 +29893,40 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product2 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -31823,17 +29934,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31841,44 +29948,44 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product3 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -31887,17 +29994,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31905,36 +30008,36 @@ reactant1 = """ CH2CHO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -31942,17 +30045,13 @@ n = -0.7, Ea = (1430, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -31960,40 +30059,40 @@ reactant1 = """ CH3CO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product3 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, degeneracy = 1, reversible = False, @@ -32002,17 +30101,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32020,28 +30115,28 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ N -1 N 3 +1 N 3Q 1 """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -32049,17 +30144,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32067,30 +30158,30 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -32098,17 +30189,13 @@ n = 0.1, Ea = (-457, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32116,30 +30203,30 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -32147,17 +30234,13 @@ n = -0.8, Ea = (-90, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32165,32 +30248,32 @@ reactant1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ HCNO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -32198,17 +30281,13 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32216,28 +30295,28 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32245,17 +30324,13 @@ n = 0, Ea = (670, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32263,30 +30338,30 @@ reactant1 = """ C2O -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -32294,17 +30369,13 @@ n = 0, Ea = (125, 'cal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32312,34 +30383,34 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CH3CH2ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 N 0 {8,S} {10,D} -10 O 0 {9,D} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 N 0 1 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {4,D} """, degeneracy = 1, kinetics = Troe( @@ -32355,17 +30426,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32373,36 +30440,36 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH3CH2ONO2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 N 0 {4,S} {10,S} {11,D} -4 O 0 {1,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 O 0 {3,S} -11 O 0 {3,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 N 0 0 {4,S} {10,S} {11,D} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 3 {3,S} +11 O 0 2 {3,D} """, degeneracy = 1, kinetics = Troe( @@ -32418,17 +30485,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32436,28 +30499,28 @@ reactant1 = """ CH3NO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,D} -6 O 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 3 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -32472,17 +30535,13 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32490,28 +30549,28 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CH3ONO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,D} -7 O 0 {6,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, degeneracy = 1, kinetics = Troe( @@ -32532,17 +30591,13 @@ T1 = (900, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32550,30 +30605,30 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, product1 = """ CH3ONO2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,S} {8,D} -7 O 0 {6,S} -8 O 0 {6,D} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 N 0 0 {3,S} {7,S} {8,D} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 3 {2,S} +8 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -32594,17 +30649,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32612,26 +30663,26 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, product1 = """ CH3NO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} -6 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -32652,17 +30703,13 @@ T1 = (120, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32670,34 +30717,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.0, 'O': 0.0, 'N#N': 0.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32705,34 +30748,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(6.2e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32740,20 +30779,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product1 = """ HO2 -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 O 1 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -32773,17 +30812,13 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.0, '[O][O]': 0.78, 'O': 11.0, 'N#N': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32791,18 +30826,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -32813,17 +30848,13 @@ T0 = (1, 'K'), ), efficiencies = {'[O][O]': 1.5, 'O': 10.0, 'N#N': 1.5}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32831,36 +30862,32 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.5e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), efficiencies = {'[H][H]': 0.73, 'O': 12.0, '[Ar]': 0.38}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32868,22 +30895,22 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -32899,17 +30926,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {'[H][H]': 2.5, 'O': 12.0, '[Ar]': 0.64}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32917,20 +30940,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -32950,18 +30973,14 @@ T3 = (1e-30, 'K'), T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'C(=O)=O': 3.8, 'O': 12.0}, + efficiencies = {'[H][H]': 2.5, '[C]=O': 1.9, 'O=C=O': 3.8, 'O': 12.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -32969,22 +30988,22 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Lindemann( @@ -33001,17 +31020,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33019,22 +31034,22 @@ reactant1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Lindemann( @@ -33046,17 +31061,13 @@ T0 = (1, 'K'), ), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33064,24 +31075,24 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -33102,17 +31113,13 @@ T1 = (3230, 'K'), T2 = (1e+30, 'K'), efficiencies = {'CC': 4.8, 'C': 1.9}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33120,22 +31127,22 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -33151,17 +31158,13 @@ T1 = (1995, 'K'), T2 = (5590, 'K'), efficiencies = {'O': 6.0, 'N#N': 1.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33169,16 +31172,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -33189,17 +31192,13 @@ T0 = (1, 'K'), ), efficiencies = {'[H]': 0.0, '[O][O]': 0.0, 'O': 0.0, 'N#N': 0.0, '[Ar]': 0.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33207,26 +31206,26 @@ reactant1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -33242,17 +31241,13 @@ T1 = (59.51, 'K'), T2 = (9374, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33260,24 +31255,24 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Troe( @@ -33297,18 +31292,14 @@ T3 = (67.6, 'K'), T1 = (1855, 'K'), T2 = (7543, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33316,26 +31307,26 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -33356,17 +31347,13 @@ T1 = (1434, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33374,24 +31361,24 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, product1 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Troe( @@ -33406,17 +31393,13 @@ T3 = (1000, 'K'), T1 = (2000, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33424,26 +31407,26 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -33463,18 +31446,14 @@ T3 = (100, 'K'), T1 = (90000, 'K'), T2 = (10000, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33482,30 +31461,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -33526,17 +31505,13 @@ T1 = (1180, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33544,28 +31519,28 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -33586,17 +31561,13 @@ T1 = (9147, 'K'), T2 = (152.4, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33604,30 +31575,30 @@ reactant1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -33642,18 +31613,14 @@ T3 = (125, 'K'), T1 = (2219, 'K'), T2 = (6882, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33661,26 +31628,26 @@ reactant1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -33696,17 +31663,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33714,26 +31677,26 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ H2CC -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 2S {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 2S 0 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -33754,17 +31717,13 @@ T1 = (1035, 'K'), T2 = (5417, 'K'), efficiencies = {'O': 6.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33772,24 +31731,24 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -33808,18 +31767,14 @@ alpha = 0.7878, T3 = (-10212, 'K'), T1 = (1e+30, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33827,22 +31782,22 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ C2H -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 1 0 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -33852,18 +31807,14 @@ Ea = (127138, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33871,32 +31822,32 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -33911,18 +31862,14 @@ T3 = (200, 'K'), T1 = (890, 'K'), T2 = (4600, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33930,32 +31877,32 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H5 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -33970,18 +31917,14 @@ T3 = (300, 'K'), T1 = (900, 'K'), T2 = (5000, 'K'), - efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'C(=O)=O': 3.0, 'O': 5.0}, + efficiencies = {'[H][H]': 2.0, '[C]=O': 2.0, 'O=C=O': 3.0, 'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -33989,32 +31932,32 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -34035,17 +31978,13 @@ T1 = (800, 'K'), T2 = (3800, 'K'), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34053,32 +31992,32 @@ reactant1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -34094,17 +32033,13 @@ T1 = (1100, 'K'), T2 = (3500, 'K'), efficiencies = {'O': 5.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34112,32 +32047,32 @@ reactant1 = """ CH2CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} -3 O 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 1 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3CH2OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Troe( @@ -34153,17 +32088,13 @@ T1 = (2219, 'K'), T2 = (6882, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34171,30 +32102,30 @@ reactant1 = """ CH3CH2O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 O 1 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -34205,17 +32136,13 @@ T1 = (1235, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34223,28 +32150,28 @@ reactant1 = """ CH3CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 O 0 2 {2,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 C 1 0 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -34260,17 +32187,13 @@ T1 = (7000, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34278,24 +32201,24 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CH2CO -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -34316,17 +32239,13 @@ T1 = (1226, 'K'), T2 = (5185, 'K'), efficiencies = {'O': 6.0, 'N#N': 1.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34334,22 +32253,22 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ HCCO -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -34369,18 +32288,14 @@ T3 = (237, 'K'), T1 = (1652, 'K'), T2 = (5069, 'K'), - efficiencies = {'C': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'C(=O)=O': 2.0, 'N#N': 1.0, '[C]=O': 1.5, '[Ar]': 0.7}, + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, 'N#N': 1.0, '[C]=O': 1.5, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34388,38 +32303,34 @@ reactant1 = """ HNOH -1 N 1 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(2e+24, 'cm^3/(mol*s)'), n=-2.8, Ea=(58934, 'cal/mol'), T0=(1, 'K')), efficiencies = {'O': 10.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34427,20 +32338,20 @@ reactant1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HNO -1 N 0 {2,S} {3,D} -2 H 0 {1,S} -3 O 0 {1,D} +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Troe( @@ -34461,17 +32372,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {'N#N': 1.6}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34479,20 +32386,20 @@ reactant1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -34513,17 +32420,13 @@ T1 = (10000, 'K'), T2 = (1e+30, 'K'), efficiencies = {'[Ar]': 0.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34531,22 +32434,22 @@ reactant1 = """ NO -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -34567,17 +32470,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34585,22 +32484,22 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ NO3 -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 O 1 {1,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -34616,17 +32515,13 @@ T1 = (1700, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34634,24 +32529,24 @@ reactant1 = """ NO2 -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HONO2 -1 N 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} -4 O 0 {1,D} -5 H 0 {2,S} +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -34667,17 +32562,13 @@ T1 = (1e+30, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34685,18 +32576,18 @@ reactant1 = """ HNO2 -1 H 0 {2,S} -2 N 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} """, product1 = """ HONO -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, degeneracy = 1, kinetics = Troe( @@ -34712,17 +32603,13 @@ T1 = (3125, 'K'), T2 = (1e+30, 'K'), efficiencies = {}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34730,20 +32617,20 @@ reactant1 = """ N2O -1 N 0 {2,D} {3,D} -2 N 0 {1,D} -3 O 0 {1,D} +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} """, product1 = """ N2 -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Lindemann( @@ -34754,18 +32641,14 @@ Ea = (56600, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'O': 12.0, '[O][O]': 1.4, 'C(=O)=O': 3.0, 'N#N': 1.7}, + efficiencies = {'O=C=O': 3.0, '[O][O]': 1.4, 'O': 12.0, 'N#N': 1.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34773,20 +32656,20 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CN -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -34797,17 +32680,13 @@ T0 = (1, 'K'), ), efficiencies = {'[O][O]': 1.5, 'O': 10.0, 'N#N': 0.0}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34815,16 +32694,16 @@ reactant1 = """ HCN -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} """, product1 = """ HNC -1 H 0 {2,S} -2 N 0 {1,S} {3,T} -3 C 0 {2,T} +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -34834,18 +32713,14 @@ Ea = (54600, 'cal/mol'), T0 = (1, 'K'), ), - efficiencies = {'C(=O)=O': 2.0, 'O': 7.0, '[Ar]': 0.7}, + efficiencies = {'O=C=O': 2.0, 'O': 7.0, '[Ar]': 0.7}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34853,38 +32728,34 @@ reactant1 = """ HNCO -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ NH -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.1e+16, 'cm^3/(mol*s)'), n=0, Ea=(86000, 'cal/mol'), T0=(1, 'K')), efficiencies = {'N#N': 1.5}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -34892,20 +32763,20 @@ reactant1 = """ NCO -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 2 {1,S} """, product1 = """ N -1 N 3 +1 N 3Q 1 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -34916,16 +32787,12 @@ T0 = (1, 'K'), ), efficiencies = {'N#N': 1.5}, + comment = 'Reaction and kinetics from Nitrogen_Glarborg_Zhang_et_al.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/OxygenSingTrip.py b/input/kinetics/libraries/OxygenSingTrip.py index 971f61c192..ca6b3f7459 100644 --- a/input/kinetics/libraries/OxygenSingTrip.py +++ b/input/kinetics/libraries/OxygenSingTrip.py @@ -6,37 +6,35 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ O2S -1 O 0 {2,D} -2 O 0 {1,D} +1 O 0 2 {2,D} +2 O 0 2 {1,D} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(0.00023, 's^-1'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.00023, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from OxygenSingTrip.', + ), shortDesc = u"""""", longDesc = u""" -Oxygen singlet-triplet interconversion library. -Rates from, in general, C. Schweitzer and R. Schmidt. Physical mechanisms of generation and deactivation of singlet oxygen. Chemical Reviews 103:1685-1757, 2003. + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -44,37 +42,28 @@ reactant1 = """ O2S -1 O 0 {2,D} -2 O 0 {1,D} +1 O 0 2 {2,D} +2 O 0 2 {1,D} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, duplicate = True, reversible = False, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.05, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'[O][O]': 5.43, 'C(=O)=O': 4.29}, + efficiencies = {'[O][O]': 5.43, 'O=C=O': 4.29}, + comment = 'Reaction and kinetics from OxygenSingTrip.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Oxygen singlet-triplet interconversion library. -Rates from, in general, C. Schweitzer and R. Schmidt. Physical mechanisms of generation and deactivation of singlet oxygen. Chemical Reviews 103:1685-1757, 2003. - - -Irreversible, radiative deactivation """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82,29 +71,26 @@ reactant1 = """ O2S -1 O 0 {2,D} -2 O 0 {1,D} +1 O 0 2 {2,D} +2 O 0 2 {1,D} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, + duplicate = True, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(3000000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), efficiencies = {'c1ccccc1': 1.067, 'O': 1.783, '[H][H]': 1.0, '[O][O]': 0.34, 'N#N': 0.028, '[C]=O': 14.0, '[Ar]': 0.00166}, + comment = 'Reaction and kinetics from OxygenSingTrip.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Reversible, electronic-to-vibrational energy transfer + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Sulfur/DMDS.py b/input/kinetics/libraries/Sulfur/DMDS.py index 3269cf8b98..fb061e4303 100644 --- a/input/kinetics/libraries/Sulfur/DMDS.py +++ b/input/kinetics/libraries/Sulfur/DMDS.py @@ -6,38 +6,40 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ C2H5SJ1 -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 S 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 S 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, product1 = """ C2H5SJ2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 S 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 S 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(85.5, 's^-1'), n=3.04, Ea=(11.62, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (85.5, 's^-1'), + n = 3.04, + Ea = (11.62, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMDS.\nsmall molecule oxidation library, reaction file, version 2, JS, August 6, 2003\noriginally from Leeds methane oxidation mechanism v1.5\nhttp://www.chem.leeds.ac.uk/Combustion/Combustion.html\nfix bug for O2 + HCO = HO2 + CO 1.52E13 0.00 -7.09, change E into positive, change A into 5.12E13 according to NIST\nOntbinding DMDS', + ), shortDesc = u"""""", longDesc = u""" @@ -51,9 +53,6 @@ Ontbinding DMDS """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61,43 +60,44 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5SJ2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 S 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 S 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9960, 'cm^3/(mol*s)'), n=2.7, Ea=(-0.8, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9960, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-0.8, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMDS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -105,18 +105,18 @@ reactant1 = """ SJJ -1 S 2S +1 S 2S 2 """, reactant2 = """ SJJ -1 S 2S +1 S 2S 2 """, product1 = """ S2 -1 S 1 {2,S} -2 S 1 {1,S} +1 S 1 2 {2,S} +2 S 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -124,16 +124,12 @@ n = 1.3, Ea = (-0.88, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMDS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Sulfur/DMS.py b/input/kinetics/libraries/Sulfur/DMS.py index f27e7f0659..7a97200a15 100644 --- a/input/kinetics/libraries/Sulfur/DMS.py +++ b/input/kinetics/libraries/Sulfur/DMS.py @@ -6,50 +6,49 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ CS2H2(2) -1 S 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HJ -1 H 1 +1 H 1 0 """, product1 = """ CS2H(2)J -1 S 0 {2,S} {3,S} -2 C 1 {1,S} {3,S} {4,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(17400, 'cm^3/(mol*s)'), n=2.9, Ea=(5.87, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (17400, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (5.87, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57,36 +56,36 @@ reactant1 = """ CS2H2(2) -1 S 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3J -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CS2H(2)J -1 S 0 {2,S} {3,S} -2 C 1 {1,S} {3,S} {4,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94,17 +93,13 @@ n = 5.06, Ea = (4.73, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -112,45 +107,46 @@ reactant1 = """ CS2H2(2) -1 S 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ HSJ -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CS2H(2)J -1 S 0 {2,S} {3,S} -2 C 1 {1,S} {3,S} {4,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} """, product2 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(156, 'cm^3/(mol*s)'), n=3.53, Ea=(8.32, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (156, 'cm^3/(mol*s)'), + n = 3.53, + Ea = (8.32, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -158,51 +154,52 @@ reactant1 = """ CS2H2(2) -1 S 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3SJ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CS2H(2)J -1 S 0 {2,S} {3,S} -2 C 1 {1,S} {3,S} {4,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} """, product2 = """ CH3SH -1 S 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(22.9, 'cm^3/(mol*s)'), n=3.69, Ea=(11.61, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (22.9, 'cm^3/(mol*s)'), + n = 3.69, + Ea = (11.61, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -210,28 +207,28 @@ reactant1 = """ CH3SSCH2J -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {4,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 S 0 2 {1,S} {4,S} +4 S 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, product1 = """ CH3SCH2SJ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 S 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 S 0 2 {1,S} {2,S} +4 S 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -239,17 +236,13 @@ n = 0.22, Ea = (31.93, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -257,32 +250,32 @@ reactant1 = """ CH2S -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3SJ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3SSCH2J -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {4,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 S 0 2 {1,S} {4,S} +4 S 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -290,17 +283,13 @@ n = 2.77, Ea = (-2.31, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -308,32 +297,32 @@ reactant1 = """ CH2S -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3SJ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH3SCH2SJ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 S 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 S 0 2 {1,S} {2,S} +4 S 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -341,17 +330,13 @@ n = 2.79, Ea = (-2.27, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -359,34 +344,34 @@ reactant1 = """ CH3CH2SSCH2J -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 S 0 {2,S} {4,S} -4 S 0 {3,S} {5,S} -5 C 1 {4,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 1 0 {5,S} {11,S} {12,S} +4 S 0 2 {1,S} {5,S} +5 S 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, product1 = """ CH3CH2SCH2SJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 S 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 S 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 S 1 2 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -394,17 +379,13 @@ n = 0.22, Ea = (31.93, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -412,38 +393,38 @@ reactant1 = """ CH2S -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CH2SJ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 S 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3CH2SSCH2J -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 S 0 {2,S} {4,S} -4 S 0 {3,S} {5,S} -5 C 1 {4,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 1 0 {5,S} {11,S} {12,S} +4 S 0 2 {1,S} {5,S} +5 S 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -451,17 +432,13 @@ n = 2.77, Ea = (-2.31, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -469,38 +446,38 @@ reactant1 = """ CH2S -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3CH2SJ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 S 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, product1 = """ CH3CH2SCH2SJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 S 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 S 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 S 1 2 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -508,17 +485,13 @@ n = 2.79, Ea = (-2.27, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -526,45 +499,46 @@ reactant1 = """ CS2H2(2) -1 S 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3J -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3SSCH2J -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {4,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 S 0 2 {1,S} {4,S} +4 S 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3120, 'cm^3/(mol*s)'), n=2.72, Ea=(7.28, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3120, 'cm^3/(mol*s)'), + n = 2.72, + Ea = (7.28, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -572,45 +546,46 @@ reactant1 = """ CS2H2(2) -1 S 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH3J -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3SCH2SJ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 S 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 S 0 2 {1,S} {2,S} +4 S 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6180, 'cm^3/(mol*s)'), n=2.57, Ea=(-1.16, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6180, 'cm^3/(mol*s)'), + n = 2.57, + Ea = (-1.16, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -618,51 +593,52 @@ reactant1 = """ CS2H2(2) -1 S 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ C2H5J -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CH2SSCH2J -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 S 0 {2,S} {4,S} -4 S 0 {3,S} {5,S} -5 C 1 {4,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 1 0 {5,S} {11,S} {12,S} +4 S 0 2 {1,S} {5,S} +5 S 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3120, 'cm^3/(mol*s)'), n=2.72, Ea=(7.28, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3120, 'cm^3/(mol*s)'), + n = 2.72, + Ea = (7.28, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -670,51 +646,52 @@ reactant1 = """ CS2H2(2) -1 S 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ C2H5J -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ CH3CH2SCH2SJ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 S 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 S 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 S 1 2 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6180, 'cm^3/(mol*s)'), n=2.57, Ea=(-1.16, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6180, 'cm^3/(mol*s)'), + n = 2.57, + Ea = (-1.16, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -722,33 +699,34 @@ reactant1 = """ CS2H2JJ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 S 1 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 1 2 {1,S} +3 S 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CS2H2(2) -1 S 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(20800000000.0, 's^-1'), n=1, Ea=(0, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (20800000000.0, 's^-1'), + n = 1, + Ea = (0, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -756,31 +734,32 @@ reactant1 = """ CS2H(2)J -1 S 0 {2,S} {3,S} -2 C 1 {1,S} {3,S} {4,S} -3 S 0 {1,S} {2,S} -4 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} """, product1 = """ CS2H(1)J -1 S 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 S 0 {2,D} -4 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 S 1 2 {1,S} +3 S 0 2 {1,D} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(20800000000.0, 's^-1'), n=1, Ea=(0, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (20800000000.0, 's^-1'), + n = 1, + Ea = (0, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -788,37 +767,38 @@ reactant1 = """ CS2H2JJ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 S 1 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 1 2 {1,S} +3 S 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ HJ -1 H 1 +1 H 1 0 """, product2 = """ CS2H(1)J -1 S 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 S 0 {2,D} -4 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 S 1 2 {1,S} +3 S 0 2 {1,D} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3190000000.0, 's^-1'), n=1.55, Ea=(36.55, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3190000000.0, 's^-1'), + n = 1.55, + Ea = (36.55, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -826,35 +806,36 @@ reactant1 = """ CS2H(1)J -1 S 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 S 0 {2,D} -4 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 S 1 2 {1,S} +3 S 0 2 {1,D} +4 H 0 0 {1,S} """, product1 = """ CS2 -1 S 0 {2,D} -2 C 0 {1,D} {3,D} -3 S 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 S 0 2 {1,D} +3 S 0 2 {1,D} """, product2 = """ HJ -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(252000000.0, 's^-1'), n=1.74, Ea=(30.56, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (252000000.0, 's^-1'), + n = 1.74, + Ea = (30.56, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -862,41 +843,42 @@ reactant1 = """ CH2S -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HJ -1 H 1 +1 H 1 0 """, product1 = """ HCSJ -1 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(95000, 'cm^3/(mol*s)'), n=2.72, Ea=(3.68, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (95000, 'cm^3/(mol*s)'), + n = 2.72, + Ea = (3.68, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -904,47 +886,48 @@ reactant1 = """ CH2S -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3J -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCSJ -1 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(0.0033, 'cm^3/(mol*s)'), n=4.85, Ea=(3.8, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (0.0033, 'cm^3/(mol*s)'), + n = 4.85, + Ea = (3.8, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -952,43 +935,44 @@ reactant1 = """ CH2S -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HSJ -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCSJ -1 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(127, 'cm^3/(mol*s)'), n=3.7, Ea=(1.93, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (127, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (1.93, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -996,49 +980,50 @@ reactant1 = """ CH2S -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3SJ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ HCSJ -1 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH3SH -1 S 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.49, 'cm^3/(mol*s)'), n=3.96, Ea=(5.36, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.49, 'cm^3/(mol*s)'), + n = 3.96, + Ea = (5.36, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1046,28 +1031,28 @@ reactant1 = """ C2H3S2(1)J -1 C 1 {2,S} {5,S} {6,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 S 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 S 0 2 {1,S} {2,S} +4 S 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ HCSJ -1 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH2S -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1075,17 +1060,13 @@ n = -0.05, Ea = (36.87, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1093,37 +1074,38 @@ reactant1 = """ C2H3S2(1)J -1 C 1 {2,S} {5,S} {6,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 S 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 S 0 2 {1,S} {2,S} +4 S 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, product1 = """ C2H3S2(2)J -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 S 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 S 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 S 0 2 {3,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.2e-21, 's^-1'), n=9.96, Ea=(19.14, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.2e-21, 's^-1'), + n = 9.96, + Ea = (19.14, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1131,28 +1113,28 @@ reactant1 = """ C2H3S2(2)J -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 S 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 S 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 S 0 2 {3,D} """, product1 = """ CS2 -1 S 0 {2,D} -2 C 0 {1,D} {3,D} -3 S 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 S 0 2 {1,D} +3 S 0 2 {1,D} """, product2 = """ CH3J -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1160,16 +1142,12 @@ n = 0.67, Ea = (10.64, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\DMS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Sulfur/Hexanethial_nr.py b/input/kinetics/libraries/Sulfur/Hexanethial_nr.py index 0ecd8ab134..af91d50aa3 100644 --- a/input/kinetics/libraries/Sulfur/Hexanethial_nr.py +++ b/input/kinetics/libraries/Sulfur/Hexanethial_nr.py @@ -6,65 +6,63 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ C6H12SHOH -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {12,S} {13,S} -3 C 0 {2,S} {4,S} {14,S} {15,S} -4 C 0 {3,S} {5,S} {16,S} {17,S} -5 C 0 {4,S} {6,S} {18,S} {19,S} -6 C 0 {5,S} {7,S} {8,S} {20,S} -7 S 0 {6,S} {21,S} -8 O 0 {6,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {5,S} -19 H 0 {5,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {9,S} {10,S} {11,S} +2 C 0 0 {1,S} {3,S} {12,S} {13,S} +3 C 0 0 {2,S} {4,S} {14,S} {15,S} +4 C 0 0 {3,S} {5,S} {16,S} {17,S} +5 C 0 0 {4,S} {6,S} {18,S} {19,S} +6 C 0 0 {5,S} {7,S} {8,S} {20,S} +7 S 0 2 {6,S} {21,S} +8 O 0 2 {6,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, product1 = """ C6H12O -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,S} {17,S} {18,S} -6 C 0 {5,S} {7,D} {19,S} -7 O 0 {6,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {11,S} {12,S} +3 C 0 0 {1,S} {5,S} {7,S} {8,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,D} {19,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 H 0 0 {6,S} """, product2 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -72,18 +70,14 @@ n = -0.41, Ea = (44.42, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Hexanethial_nr.\nFirst one should be 36.30 kcal/mol, second 44.42 kcal/mol\nC6H12O + H2S = C6H12SHOH 6.13E+01 2.77 36.30 0.0 0.0 0.0', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" First one should be 36.30 kcal/mol, second 44.42 kcal/mol C6H12O + H2S = C6H12SHOH 6.13E+01 2.77 36.30 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -91,50 +85,50 @@ reactant1 = """ C5H11COHS -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {12,S} {13,S} -3 C 0 {2,S} {4,S} {14,S} {15,S} -4 C 0 {3,S} {5,S} {16,S} {17,S} -5 C 0 {4,S} {6,S} {18,S} {19,S} -6 C 0 {5,S} {7,D} {8,S} -7 S 0 {6,D} -8 O 0 {6,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {5,S} -19 H 0 {5,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {9,S} {10,S} {11,S} +2 C 0 0 {1,S} {3,S} {12,S} {13,S} +3 C 0 0 {2,S} {4,S} {14,S} {15,S} +4 C 0 0 {3,S} {5,S} {16,S} {17,S} +5 C 0 0 {4,S} {6,S} {18,S} {19,S} +6 C 0 0 {5,S} {7,D} {8,S} +7 S 0 2 {6,D} +8 O 0 2 {6,S} {20,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {8,S} """, product1 = """ C5H11COSH -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {12,S} {13,S} -3 C 0 {2,S} {4,S} {14,S} {15,S} -4 C 0 {3,S} {5,S} {16,S} {17,S} -5 C 0 {4,S} {6,S} {18,S} {19,S} -6 C 0 {5,S} {7,S} {8,D} -7 S 0 {6,S} {20,S} -8 O 0 {6,D} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {5,S} -19 H 0 {5,S} -20 H 0 {7,S} +1 C 0 0 {2,S} {9,S} {10,S} {11,S} +2 C 0 0 {1,S} {3,S} {12,S} {13,S} +3 C 0 0 {2,S} {4,S} {14,S} {15,S} +4 C 0 0 {3,S} {5,S} {16,S} {17,S} +5 C 0 0 {4,S} {6,S} {18,S} {19,S} +6 C 0 0 {5,S} {7,S} {8,D} +7 S 0 2 {6,S} {20,S} +8 O 0 2 {6,D} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -142,18 +136,14 @@ n = 0.13, Ea = (28.48, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Hexanethial_nr.\nCorrect value of next reaction is in R_Addition_MultipleBond\nC5H11COHS + HJ = C5H11CJOHSH 1.18E+09 1.15 -0.06 0.0 0.0 0.0', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" Correct value of next reaction is in R_Addition_MultipleBond C5H11COHS + HJ = C5H11CJOHSH 1.18E+09 1.15 -0.06 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -161,52 +151,52 @@ reactant1 = """ C5H11J -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 1 {4,S} {15,S} {16,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 1 0 {3,S} {15,S} {16,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, reactant2 = """ COS -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 S 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 S 0 2 {1,D} """, product1 = """ C5H11COSJ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {12,S} {13,S} -3 C 0 {2,S} {4,S} {14,S} {15,S} -4 C 0 {3,S} {5,S} {16,S} {17,S} -5 C 0 {4,S} {6,S} {18,S} {19,S} -6 C 0 {5,S} {7,S} {8,D} -7 S 1 {6,S} -8 O 0 {6,D} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {5,S} -19 H 0 {5,S} +1 C 0 0 {2,S} {9,S} {10,S} {11,S} +2 C 0 0 {1,S} {3,S} {12,S} {13,S} +3 C 0 0 {2,S} {4,S} {14,S} {15,S} +4 C 0 0 {3,S} {5,S} {16,S} {17,S} +5 C 0 0 {4,S} {6,S} {18,S} {19,S} +6 C 0 0 {5,S} {7,S} {8,D} +7 S 1 2 {6,S} +8 O 0 2 {6,D} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -214,17 +204,13 @@ n = 1.83, Ea = (11.84, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Hexanethial_nr.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -232,69 +218,70 @@ reactant1 = """ CHOHS -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 S 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 S 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ C5H11J -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 1 {4,S} {15,S} {16,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 1 0 {3,S} {15,S} {16,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, product1 = """ C6H12OHSJ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {12,S} {13,S} -3 C 0 {2,S} {4,S} {14,S} {15,S} -4 C 0 {3,S} {5,S} {16,S} {17,S} -5 C 0 {4,S} {6,S} {18,S} {19,S} -6 C 0 {5,S} {7,S} {8,S} {20,S} -7 S 1 {6,S} -8 O 0 {6,S} {21,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {5,S} -19 H 0 {5,S} -20 H 0 {6,S} -21 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {10,S} {11,S} +2 C 0 0 {1,S} {3,S} {12,S} {13,S} +3 C 0 0 {2,S} {5,S} {14,S} {15,S} +4 C 0 0 {1,S} {6,S} {8,S} {9,S} +5 C 0 0 {3,S} {7,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 O 0 2 {5,S} {21,S} +8 H 0 0 {4,S} +9 H 0 0 {4,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 S 1 2 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(774, 'cm^3/(mol*s)'), n=2.56, Ea=(3.56, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (774, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (3.56, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Hexanethial_nr.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -302,56 +289,56 @@ reactant1 = """ C4H9CHJCHOHSH -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {12,S} {13,S} -3 C 0 {2,S} {4,S} {14,S} {15,S} -4 C 0 {3,S} {5,S} {16,S} {17,S} -5 C 1 {4,S} {6,S} {18,S} -6 C 0 {5,S} {7,S} {8,S} {19,S} -7 S 0 {6,S} {20,S} -8 O 0 {6,S} {21,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {5,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {11,S} {12,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {13,S} {14,S} +4 C 0 0 {6,S} {7,S} {8,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 1 0 {3,S} {4,S} {19,S} +7 S 0 2 {4,S} {20,S} +8 O 0 2 {4,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {7,S} +21 H 0 0 {8,S} """, product1 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ hexen-1-ol -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,D} {17,S} -6 C 0 {5,D} {7,S} {18,S} -7 O 0 {6,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {3,S} {6,D} {17,S} +6 C 0 0 {5,D} {7,S} {18,S} +7 O 0 2 {6,S} {19,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -359,17 +346,13 @@ n = 0.13, Ea = (4.99, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Hexanethial_nr.\nreverse of next reaction is in R_Addition_MultipleBond library:', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" reverse of next reaction is in R_Addition_MultipleBond library: """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -377,61 +360,62 @@ reactant1 = """ hexen-1-ol -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,D} {17,S} -6 C 0 {5,D} {7,S} {18,S} -7 O 0 {6,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {3,S} {6,D} {17,S} +6 C 0 0 {5,D} {7,S} {18,S} +7 O 0 2 {6,S} {19,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} """, product1 = """ C6H12O -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,S} {17,S} {18,S} -6 C 0 {5,S} {7,D} {19,S} -7 O 0 {6,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {11,S} {12,S} +3 C 0 0 {1,S} {5,S} {7,S} {8,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,D} {19,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5.32e-33, 's^-1'), n=12.94, Ea=(31.33, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5.32e-33, 's^-1'), + n = 12.94, + Ea = (31.33, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Hexanethial_nr.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -439,40 +423,41 @@ reactant1 = """ CO -1 C 2S {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(5000, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5000, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Hexanethial_nr.\nApprox water gas shift reaction', + ), shortDesc = u"""""", longDesc = u""" Approx water gas shift reaction """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Sulfur/Sendt.py b/input/kinetics/libraries/Sulfur/Sendt.py index 69d80635e3..3fce8ebe3a 100644 --- a/input/kinetics/libraries/Sulfur/Sendt.py +++ b/input/kinetics/libraries/Sulfur/Sendt.py @@ -6,33 +6,31 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -40,18 +38,14 @@ n = 1.94, Ea = (0.9, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.\nReactions from Sendt et al. Proc. Comb. Inst. 2002\nNot including reactions 1, 19, 20, 21', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" Reactions from Sendt et al. Proc. Comb. Inst. 2002 Not including reactions 1, 19, 20, 21 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -59,26 +53,26 @@ reactant1 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ S -1 S 2S +1 S 2S 2 """, product1 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -86,17 +80,13 @@ n = 0, Ea = (7.38, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -104,24 +94,24 @@ reactant1 = """ S -1 S 2S +1 S 2S 2 """, reactant2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -129,17 +119,13 @@ n = 0, Ea = (19.29, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -147,24 +133,24 @@ reactant1 = """ S -1 S 2S +1 S 2S 2 """, reactant2 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ S2 -1 S 0 {2,D} -2 S 0 {1,D} +1 S 0 2 {2,D} +2 S 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -172,17 +158,13 @@ n = 0, Ea = (0, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -190,26 +172,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HSS -1 S 0 {2,S} {3,S} -2 S 1 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -217,17 +199,13 @@ n = 0.353, Ea = (0.21, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.\nUsing unadjusted singlet surface calculation for this one (see paper)', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" Using unadjusted singlet surface calculation for this one (see paper) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -235,41 +213,42 @@ reactant1 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HSS -1 S 0 {2,S} {3,S} -2 S 1 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ S2 -1 S 0 {2,D} -2 S 0 {1,D} +1 S 0 2 {2,D} +2 S 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(6270, 'cm^3/(mol*s)'), n=3.05, Ea=(-1.1, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6270, 'cm^3/(mol*s)'), + n = 3.05, + Ea = (-1.1, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -277,26 +256,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HSS -1 S 0 {2,S} {3,S} -2 S 1 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ S2 -1 S 0 {2,D} -2 S 0 {1,D} +1 S 0 2 {2,D} +2 S 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -304,17 +283,13 @@ n = 1.653, Ea = (-1.1, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -322,26 +297,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HSS -1 S 0 {2,S} {3,S} -2 S 1 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ S -1 S 2S +1 S 2S 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -349,17 +324,13 @@ n = 0, Ea = (6.33, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -367,26 +338,26 @@ reactant1 = """ S -1 S 2S +1 S 2S 2 """, reactant2 = """ HSS -1 S 0 {2,S} {3,S} -2 S 1 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ S2 -1 S 0 {2,D} -2 S 0 {1,D} +1 S 0 2 {2,D} +2 S 0 2 {1,D} """, product2 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -394,17 +365,13 @@ n = 2.2, Ea = (-0.6, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -412,43 +379,44 @@ reactant1 = """ HSS -1 S 0 {2,S} {3,S} -2 S 1 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HSS -1 S 0 {2,S} {3,S} -2 S 1 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2S2 -1 S 0 {2,S} {3,S} -2 S 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 S 0 2 {2,S} {3,S} +2 S 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ S2 -1 S 0 {2,D} -2 S 0 {1,D} +1 S 0 2 {2,D} +2 S 0 2 {1,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.56, 'cm^3/(mol*s)'), n=3.37, Ea=(-1.67, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.56, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (-1.67, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -456,28 +424,28 @@ reactant1 = """ H2S2 -1 S 0 {2,S} {3,S} -2 S 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 S 0 2 {2,S} {3,S} +2 S 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HSS -1 S 0 {2,S} {3,S} -2 S 1 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -485,17 +453,13 @@ n = 1.933, Ea = (-1.41, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -503,28 +467,28 @@ reactant1 = """ H2S2 -1 S 0 {2,S} {3,S} -2 S 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 S 0 2 {2,S} {3,S} +2 S 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -532,17 +496,13 @@ n = 1.724, Ea = (0.47, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -550,43 +510,44 @@ reactant1 = """ H2S2 -1 S 0 {2,S} {3,S} -2 S 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 S 0 2 {2,S} {3,S} +2 S 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HSS -1 S 0 {2,S} {3,S} -2 S 1 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(6400, 'cm^3/(mol*s)'), n=2.98, Ea=(-1.48, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (6400, 'cm^3/(mol*s)'), + n = 2.98, + Ea = (-1.48, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -594,28 +555,28 @@ reactant1 = """ H2S2 -1 S 0 {2,S} {3,S} -2 S 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 S 0 2 {2,S} {3,S} +2 S 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ S -1 S 2S +1 S 2S 2 """, product1 = """ HSS -1 S 0 {2,S} {3,S} -2 S 1 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -623,17 +584,13 @@ n = 2.31, Ea = (1.2, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Sendt.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -641,20 +598,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ S2 -1 S 0 {2,D} -2 S 0 {1,D} +1 S 0 2 {2,D} +2 S 0 2 {1,D} """, product1 = """ HSS -1 S 0 {2,S} {3,S} -2 S 1 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -665,18 +622,14 @@ T0 = (1, 'K'), ), efficiencies = {'S': 1.1, '[He]': 1.39, 'N#N': 1.0, '[Ar]': 0.88}, + comment = 'Reaction and kinetics from Sulfur\\Sendt.\nPressure dependent reactions from Sendt et al. Proc. Comb. Inst. 2002\nNot including reactions 1, 19, 20, 21', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" Pressure dependent reactions from Sendt et al. Proc. Comb. Inst. 2002 Not including reactions 1, 19, 20, 21 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -684,22 +637,22 @@ reactant1 = """ H2S2 -1 S 0 {2,S} {3,S} -2 S 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 S 0 2 {2,S} {3,S} +2 S 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ SH -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -710,16 +663,12 @@ T0 = (1, 'K'), ), efficiencies = {'S': 1.1, '[He]': 1.39, 'N#N': 1.0, '[Ar]': 0.88}, + comment = 'Reaction and kinetics from Sulfur\\Sendt.\nA-factor could also be 2.31E14', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" A-factor could also be 2.31E14 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Sulfur/TP_Song.py b/input/kinetics/libraries/Sulfur/TP_Song.py index 713b8f2f9a..98c05bf70c 100644 --- a/input/kinetics/libraries/Sulfur/TP_Song.py +++ b/input/kinetics/libraries/Sulfur/TP_Song.py @@ -6,48 +6,47 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ thiophene -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,D} {8,S} -5 C 0 {1,S} {4,D} {9,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,D} {5,S} {8,S} +4 C 0 0 {2,D} {5,S} {9,S} +5 S 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product1 = """ IM1 -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 2S {1,S} {4,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {5,S} {9,S} +4 C 2S 0 {1,S} {5,S} +5 S 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(920000, 's^-1'), n=0.52, Ea=(67.07, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (920000, 's^-1'), + n = 0.52, + Ea = (67.07, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55,41 +54,42 @@ reactant1 = """ thiophene -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,D} {8,S} -5 C 0 {1,S} {4,D} {9,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,D} {5,S} {8,S} +4 C 0 0 {2,D} {5,S} {9,S} +5 S 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product1 = """ IM2 -1 S 0 {2,D} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {5,D} -5 C 0 {4,D} {8,S} {9,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {5,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 0 0 {1,D} {3,D} +5 H 0 0 {1,S} +6 S 0 2 {2,D} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(367000, 's^-1'), n=0.55, Ea=(74.79, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (367000, 's^-1'), + n = 0.55, + Ea = (74.79, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -97,41 +97,42 @@ reactant1 = """ thiophene -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,D} {8,S} -5 C 0 {1,S} {4,D} {9,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,D} {5,S} {8,S} +4 C 0 0 {2,D} {5,S} {9,S} +5 S 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, product1 = """ IM4 -1 S 0 {2,D} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {9,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,D} {8,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 S 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(184000, 's^-1'), n=0.65, Ea=(86.88, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (184000, 's^-1'), + n = 0.65, + Ea = (86.88, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.\nthiophene = IM3 2.35E05 0.75 86.11 0.0 0.0 0.0', + ), shortDesc = u"""""", longDesc = u""" thiophene = IM3 2.35E05 0.75 86.11 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -139,32 +140,32 @@ reactant1 = """ IM1 -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 2S {1,S} {4,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {5,S} {9,S} +4 C 2S 0 {1,S} {5,S} +5 S 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2CCS -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 S 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 S 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -172,17 +173,13 @@ n = 0.99, Ea = (41.95, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -190,28 +187,28 @@ reactant1 = """ IM1 -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 2S {1,S} {4,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {5,S} {9,S} +4 C 2S 0 {1,S} {5,S} +5 S 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ IM5 -1 S 0 {2,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 C 1 {1,S} {4,D} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {1,S} {5,D} {9,S} +4 S 0 2 {2,S} {5,S} +5 C 1 0 {3,D} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -219,17 +216,13 @@ n = 0.34, Ea = (27.75, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -237,28 +230,28 @@ reactant1 = """ IM5 -1 S 0 {2,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,D} {9,S} -5 C 1 {1,S} {4,D} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 1 0 {1,S} {4,S} {8,S} +3 C 0 0 {1,S} {5,D} {9,S} +4 S 0 2 {2,S} {5,S} +5 C 1 0 {3,D} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ IM4 -1 S 0 {2,D} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {9,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,D} {8,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 S 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -266,17 +259,13 @@ n = 0.86, Ea = (22.3, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -284,41 +273,42 @@ reactant1 = """ IM2 -1 S 0 {2,D} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {5,D} -5 C 0 {4,D} {8,S} {9,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {5,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 0 0 {1,D} {3,D} +5 H 0 0 {1,S} +6 S 0 2 {2,D} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ IM6 -1 S 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {6,S} -4 C 2S {3,S} {5,S} -5 C 0 {4,S} {7,S} {8,S} {9,S} -6 H 0 {3,S} -7 H 0 {5,S} -8 H 0 {5,S} -9 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,D} {8,S} +3 C 2S 0 {1,S} {2,S} +4 C 0 0 {2,D} {9,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 S 0 2 {4,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(2.73e+17, 's^-1'), n=0.58, Ea=(61.23, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (2.73e+17, 's^-1'), + n = 0.58, + Ea = (61.23, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.\nIM2 = IM2a 3.15E12 -0.03 6.03 0.0 0.0 0.0', + ), shortDesc = u"""""", longDesc = u""" IM2 = IM2a 3.15E12 -0.03 6.03 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -326,32 +316,32 @@ reactant1 = """ IM6 -1 S 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {6,S} -4 C 2S {3,S} {5,S} -5 C 0 {4,S} {7,S} {8,S} {9,S} -6 H 0 {3,S} -7 H 0 {5,S} -8 H 0 {5,S} -9 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,D} {8,S} +3 C 2S 0 {1,S} {2,S} +4 C 0 0 {2,D} {9,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 S 0 2 {4,D} """, product1 = """ CS -1 C 2S {2,D} -2 S 0 {1,D} +1 C 2S 0 {2,D} +2 S 0 2 {1,D} """, product2 = """ propyne -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -359,17 +349,13 @@ n = 0.37, Ea = (14.5, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -377,41 +363,42 @@ reactant1 = """ IM2 -1 S 0 {2,D} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {5,D} -5 C 0 {4,D} {8,S} {9,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {5,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 0 0 {1,D} {3,D} +5 H 0 0 {1,S} +6 S 0 2 {2,D} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, product1 = """ IM7 -1 S 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 1 {3,S} {5,D} -5 C 0 {4,D} {8,S} {9,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {5,S} -9 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 C 1 0 {1,S} {9,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 S 0 2 {4,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(27900000000.0, 's^-1'), n=0.64, Ea=(71.6, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (27900000000.0, 's^-1'), + n = 0.64, + Ea = (71.6, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -419,32 +406,32 @@ reactant1 = """ IM7 -1 S 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 1 {3,S} {5,D} -5 C 0 {4,D} {8,S} {9,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {5,S} -9 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 C 1 0 {1,S} {9,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 S 0 2 {4,D} """, product1 = """ CS -1 C 2S {2,D} -2 S 0 {1,D} +1 C 2S 0 {2,D} +2 S 0 2 {1,D} """, product2 = """ propadiene -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -452,17 +439,13 @@ n = 0.22, Ea = (8.83, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -470,28 +453,28 @@ reactant1 = """ IM10 -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 2S {1,S} {4,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {5,S} {9,S} +4 S 0 2 {1,S} {5,S} +5 C 2S 0 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ IM11 -1 S 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {6,S} -4 C 0 {3,S} {5,D} {7,S} -5 C 0 {4,D} {8,S} {9,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {5,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 S 0 2 {4,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -499,9 +482,8 @@ n = 0.29, Ea = (15.56, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.\nIM3 = IM8a 3.46E19 0.59 13.39 0.0 0.0 0.0\nIM8 = IM8a 2.34E12 -0.09 3.68 0.0 0.0 0.0\nIM8a = IM9 5.40E16 1.27 83.03 0.0 0.0 0.0\nBelow reaction not found with CBS-QB3, guessed (Ea from paper)\nIM9 = H2S + butadiyne 1.00E10 0.10 11.63 0.0 0.0 0.0\nIM3 = IM10 1.00E12 0.23 13.53 0.0 0.0 0.0', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -512,9 +494,6 @@ IM9 = H2S + butadiyne 1.00E10 0.10 11.63 0.0 0.0 0.0 IM3 = IM10 1.00E12 0.23 13.53 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -522,32 +501,32 @@ reactant1 = """ IM11 -1 S 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {6,S} -4 C 0 {3,S} {5,D} {7,S} -5 C 0 {4,D} {8,S} {9,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {5,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 S 0 2 {4,D} """, product1 = """ C2H2jj -1 C 0 {2,D} {3,S} {4,S} -2 C 2S {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2CCS -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 S 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 S 0 2 {2,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -555,17 +534,13 @@ n = 0.98, Ea = (88.84, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -573,28 +548,28 @@ reactant1 = """ IM4 -1 S 0 {2,D} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {9,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,D} {8,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 S 0 2 {2,D} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ IM8 -1 S 0 {2,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {9,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {5,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 0 0 {1,S} {5,T} +4 S 0 2 {2,S} {8,S} +5 C 0 0 {3,T} {9,S} +6 H 0 0 {2,S} +7 H 0 0 {1,S} +8 H 0 0 {4,S} +9 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -602,16 +577,12 @@ n = 0.68, Ea = (45.27, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\TP_Song.\nIM4 = IM4a 1.24E12 0.02 2.07 0.0 0.0 0.0', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" IM4 = IM4a 1.24E12 0.02 2.07 0.0 0.0 0.0 """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Sulfur/Thial_Hydrolysis.py b/input/kinetics/libraries/Sulfur/Thial_Hydrolysis.py index d8d032a578..4f5b716b39 100644 --- a/input/kinetics/libraries/Sulfur/Thial_Hydrolysis.py +++ b/input/kinetics/libraries/Sulfur/Thial_Hydrolysis.py @@ -6,48 +6,47 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ CH2S -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2OHSH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 S 0 {1,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(960, 'cm^3/(mol*s)'), n=2.43, Ea=(28.13, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (960, 'cm^3/(mol*s)'), + n = 2.43, + Ea = (28.13, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -55,47 +54,48 @@ reactant1 = """ CH3CHS -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 C 0 {1,S} {5,S} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 C 0 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {3,S} +6 H 0 0 {3,S} +7 H 0 0 {3,S} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CHCH3OHSH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 S 0 {1,S} {9,S} -4 O 0 {1,S} {10,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 S 0 2 {1,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(15.4, 'cm^3/(mol*s)'), n=2.78, Ea=(27.8, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (15.4, 'cm^3/(mol*s)'), + n = 2.78, + Ea = (27.8, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -103,39 +103,40 @@ reactant1 = """ CH2OHSJ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 S 1 {1,S} -3 O 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 1 2 {1,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ CHOHS -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 S 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 S 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HJ -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(251000000.0, 's^-1'), n=1.64, Ea=(34.58, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (251000000.0, 's^-1'), + n = 1.64, + Ea = (34.58, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -143,45 +144,46 @@ reactant1 = """ CHCH3OHSJ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 S 1 {1,S} -4 O 0 {1,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 S 1 2 {1,S} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, product1 = """ CHOHS -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 S 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 S 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CH3J -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(40900000000.0, 's^-1'), n=1.02, Ea=(29.9, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (40900000000.0, 's^-1'), + n = 1.02, + Ea = (29.9, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -189,20 +191,20 @@ reactant1 = """ CHOHS -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 S 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 S 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CHOSH -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 S 0 {1,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 S 0 2 {1,S} {5,S} +4 H 0 0 {1,S} +5 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -210,17 +212,13 @@ n = 0.13, Ea = (28.48, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -228,35 +226,36 @@ reactant1 = """ CHOSJ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 S 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 S 1 2 {1,S} +4 H 0 0 {1,S} """, product1 = """ COS -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 S 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 S 0 2 {1,D} """, product2 = """ HJ -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(5810000000.0, 's^-1'), n=1.13, Ea=(17.98, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (5810000000.0, 's^-1'), + n = 1.13, + Ea = (17.98, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -264,39 +263,40 @@ reactant1 = """ COS -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 S 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 S 0 2 {1,D} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CSOHOH -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 O 0 {1,S} {5,S} -4 O 0 {1,S} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,S} {6,S} +4 S 0 2 {1,D} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(9.16, 'cm^3/(mol*s)'), n=3.67, Ea=(27.56, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (9.16, 'cm^3/(mol*s)'), + n = 3.67, + Ea = (27.56, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.\n1st pathway, 1st step 53.85 w/o catalysis', + ), shortDesc = u"""""", longDesc = u""" 1st pathway, 1st step 53.85 w/o catalysis """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -304,22 +304,22 @@ reactant1 = """ CSOHOH -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 O 0 {1,S} {5,S} -4 O 0 {1,S} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,S} {6,S} +4 S 0 2 {1,D} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product1 = """ COSHOH -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 S 0 {1,S} {5,S} -4 O 0 {1,S} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,D} +2 S 0 2 {1,S} {5,S} +3 O 0 2 {1,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -327,17 +327,13 @@ n = -0.65, Ea = (28.98, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -345,26 +341,26 @@ reactant1 = """ COSHOH -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 S 0 {1,S} {5,S} -4 O 0 {1,S} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,D} +2 S 0 2 {1,S} {5,S} +3 O 0 2 {1,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -372,17 +368,13 @@ n = -0.09, Ea = (37.78, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -390,39 +382,40 @@ reactant1 = """ COS -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 S 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 S 0 2 {1,D} """, reactant2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ COSHOH -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 S 0 {1,S} {5,S} -4 O 0 {1,S} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,D} +2 S 0 2 {1,S} {5,S} +3 O 0 2 {1,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(13, 'cm^3/(mol*s)'), n=3.35, Ea=(25.79, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (13, 'cm^3/(mol*s)'), + n = 3.35, + Ea = (25.79, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.\n2nd pathway, 1st step 43.86 w/o catalysis', + ), shortDesc = u"""""", longDesc = u""" 2nd pathway, 1st step 43.86 w/o catalysis """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -430,41 +423,42 @@ reactant1 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2OHSH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 S 0 {1,S} {6,S} -3 O 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(50.2, 'cm^3/(mol*s)'), n=3.01, Ea=(38.7, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (50.2, 'cm^3/(mol*s)'), + n = 3.01, + Ea = (38.7, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.\n3rd pathway, form aldehyde from first product (reverse)', + ), shortDesc = u"""""", longDesc = u""" 3rd pathway, form aldehyde from first product (reverse) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -472,46 +466,47 @@ reactant1 = """ H2S -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3CHO -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 0 {1,S} {5,S} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 C 0 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {3,S} +6 H 0 0 {3,S} +7 H 0 0 {3,S} """, product1 = """ CHCH3OHSH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 S 0 {1,S} {9,S} -4 O 0 {1,S} {10,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 S 0 2 {1,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(46.9, 'cm^3/(mol*s)'), n=2.9, Ea=(37.1, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (46.9, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (37.1, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from Sulfur\\Thial_Hydrolysis.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/Sulfur/thiophene.py b/input/kinetics/libraries/Sulfur/thiophene.py deleted file mode 100644 index 5489b3bff0..0000000000 --- a/input/kinetics/libraries/Sulfur/thiophene.py +++ /dev/null @@ -1,392 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Sulfur/thiophene" -shortDesc = u"" -longDesc = u""" - -""" -recommended = False - -entry( - index = 1, - reactant1 = -""" -CH2CHS -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 S 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -""", - reactant2 = -""" -C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -""", - product1 = -""" -C4H7SJ(1) -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 1 {4,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (231.428, 'cm^3/(mol*s)'), - n = 3.03333, - Ea = (2.63333, 'kcal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 2, - reactant1 = -""" -C4H7SJ(1) -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 1 {4,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -""", - product1 = -""" -C4H7SJ(2) -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {1,S} {4,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -""", - degeneracy = 1, - kinetics = Arrhenius(A=(122000000.0, 's^-1'), n=1.05, Ea=(15.82, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 3, - reactant1 = -""" -C4H6S -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} -""", - reactant2 = -""" -HJ -1 H 1 -""", - product1 = -""" -C4H7SJ(2) -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {1,S} {4,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (210178000.0, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (1.76498, 'kcal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 4, - reactant1 = -""" -C4H6S -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} -""", - reactant2 = -""" -HJ -1 H 1 -""", - product1 = -""" -C4H7SJ(8) -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {1,S} {4,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (242784000.0, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (0.959667, 'kcal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 5, - reactant1 = -""" -C4H6S -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} -""", - reactant2 = -""" -HJ -1 H 1 -""", - product1 = -""" -C4H7SJ(9) -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {1,S} {4,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (210178000.0, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (1.76498, 'kcal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 6, - reactant1 = -""" -thiophene -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 C 0 {1,S} {4,D} {9,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {5,S} -""", - reactant2 = -""" -HJ -1 H 1 -""", - product1 = -""" -C4H5SJ(6) -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 S 0 {2,S} {4,S} -4 C 1 {3,S} {5,S} {8,S} -5 C 0 {1,S} {4,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {5,S} -10 H 0 {5,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (579853000.0, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (1.493, 'kcal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 7, - reactant1 = -""" -thiophene -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {8,S} -5 C 0 {1,S} {4,D} {9,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {5,S} -""", - reactant2 = -""" -HJ -1 H 1 -""", - product1 = -""" -C4H5SJ(7) -1 C 0 {2,S} {5,D} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,D} {4,S} {10,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (420357000.0, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (1.76498, 'kcal/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - diff --git a/input/kinetics/libraries/TEOS.py b/input/kinetics/libraries/TEOS.py index 43dc75016d..bc3afd5d31 100644 --- a/input/kinetics/libraries/TEOS.py +++ b/input/kinetics/libraries/TEOS.py @@ -6,87 +6,85 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ Si(OC2H5)4 -1 C 0 {5,S} {14,S} {15,S} {16,S} -2 C 0 {6,S} {17,S} {18,S} {19,S} -3 C 0 {7,S} {20,S} {21,S} {22,S} -4 C 0 {8,S} {23,S} {24,S} {25,S} -5 C 0 {1,S} {9,S} {26,S} {27,S} -6 C 0 {2,S} {10,S} {28,S} {29,S} -7 C 0 {3,S} {11,S} {30,S} {31,S} -8 C 0 {4,S} {12,S} {32,S} {33,S} -9 O 0 {5,S} {13,S} -10 O 0 {6,S} {13,S} -11 O 0 {7,S} {13,S} -12 O 0 {8,S} {13,S} -13 Si 0 {9,S} {10,S} {11,S} {12,S} -14 H 0 {1,S} -15 H 0 {1,S} -16 H 0 {1,S} -17 H 0 {2,S} -18 H 0 {2,S} -19 H 0 {2,S} -20 H 0 {3,S} -21 H 0 {3,S} -22 H 0 {3,S} -23 H 0 {4,S} -24 H 0 {4,S} -25 H 0 {4,S} -26 H 0 {5,S} -27 H 0 {5,S} -28 H 0 {6,S} -29 H 0 {6,S} -30 H 0 {7,S} -31 H 0 {7,S} -32 H 0 {8,S} -33 H 0 {8,S} +1 Si 0 0 {10,S} {11,S} {12,S} {13,S} +2 C 0 0 {6,S} {10,S} {14,S} {15,S} +3 C 0 0 {7,S} {11,S} {16,S} {17,S} +4 C 0 0 {8,S} {12,S} {18,S} {19,S} +5 C 0 0 {9,S} {13,S} {20,S} {21,S} +6 C 0 0 {2,S} {22,S} {23,S} {24,S} +7 C 0 0 {3,S} {25,S} {26,S} {27,S} +8 C 0 0 {4,S} {28,S} {29,S} {30,S} +9 C 0 0 {5,S} {31,S} {32,S} {33,S} +10 O 0 2 {1,S} {2,S} +11 O 0 2 {1,S} {3,S} +12 O 0 2 {1,S} {4,S} +13 O 0 2 {1,S} {5,S} +14 H 0 0 {2,S} +15 H 0 0 {2,S} +16 H 0 0 {3,S} +17 H 0 0 {3,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 H 0 0 {5,S} +21 H 0 0 {5,S} +22 H 0 0 {6,S} +23 H 0 0 {6,S} +24 H 0 0 {6,S} +25 H 0 0 {7,S} +26 H 0 0 {7,S} +27 H 0 0 {7,S} +28 H 0 0 {8,S} +29 H 0 0 {8,S} +30 H 0 0 {8,S} +31 H 0 0 {9,S} +32 H 0 0 {9,S} +33 H 0 0 {9,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ Si(OC2H5)3OH -1 C 0 {4,S} {12,S} {13,S} {14,S} -2 C 0 {5,S} {15,S} {16,S} {17,S} -3 C 0 {6,S} {18,S} {19,S} {20,S} -4 C 0 {1,S} {8,S} {21,S} {22,S} -5 C 0 {2,S} {9,S} {23,S} {24,S} -6 C 0 {3,S} {10,S} {25,S} {26,S} -7 O 0 {11,S} {27,S} -8 O 0 {4,S} {11,S} -9 O 0 {5,S} {11,S} -10 O 0 {6,S} {11,S} -11 Si 0 {7,S} {8,S} {9,S} {10,S} -12 H 0 {1,S} -13 H 0 {1,S} -14 H 0 {1,S} -15 H 0 {2,S} -16 H 0 {2,S} -17 H 0 {2,S} -18 H 0 {3,S} -19 H 0 {3,S} -20 H 0 {3,S} -21 H 0 {4,S} -22 H 0 {4,S} -23 H 0 {5,S} -24 H 0 {5,S} -25 H 0 {6,S} -26 H 0 {6,S} -27 H 0 {7,S} +1 Si 0 0 {8,S} {9,S} {10,S} {11,S} +2 C 0 0 {5,S} {8,S} {12,S} {13,S} +3 C 0 0 {6,S} {9,S} {14,S} {15,S} +4 C 0 0 {7,S} {10,S} {16,S} {17,S} +5 C 0 0 {2,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {21,S} {22,S} {23,S} +7 C 0 0 {4,S} {24,S} {25,S} {26,S} +8 O 0 2 {1,S} {2,S} +9 O 0 2 {1,S} {3,S} +10 O 0 2 {1,S} {4,S} +11 O 0 2 {1,S} {27,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} +23 H 0 0 {6,S} +24 H 0 0 {7,S} +25 H 0 0 {7,S} +26 H 0 0 {7,S} +27 H 0 0 {11,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -94,20 +92,13 @@ n = 0, Ea = (68.552, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Reactions and modified Arrhenius parameters from: -J Herzler, JA Manion, W Tsang -"Single-Pulse Shock Tube Study of the Decomposition of Tetraethoxysilane and Related Compounds" -J. Phys. Chem. A 1997, 101, 5500-5508 -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], + +""", ) entry( @@ -115,93 +106,94 @@ reactant1 = """ Si(OC2H5)4 -1 C 0 {5,S} {14,S} {15,S} {16,S} -2 C 0 {6,S} {17,S} {18,S} {19,S} -3 C 0 {7,S} {20,S} {21,S} {22,S} -4 C 0 {8,S} {23,S} {24,S} {25,S} -5 C 0 {1,S} {9,S} {26,S} {27,S} -6 C 0 {2,S} {10,S} {28,S} {29,S} -7 C 0 {3,S} {11,S} {30,S} {31,S} -8 C 0 {4,S} {12,S} {32,S} {33,S} -9 O 0 {5,S} {13,S} -10 O 0 {6,S} {13,S} -11 O 0 {7,S} {13,S} -12 O 0 {8,S} {13,S} -13 Si 0 {9,S} {10,S} {11,S} {12,S} -14 H 0 {1,S} -15 H 0 {1,S} -16 H 0 {1,S} -17 H 0 {2,S} -18 H 0 {2,S} -19 H 0 {2,S} -20 H 0 {3,S} -21 H 0 {3,S} -22 H 0 {3,S} -23 H 0 {4,S} -24 H 0 {4,S} -25 H 0 {4,S} -26 H 0 {5,S} -27 H 0 {5,S} -28 H 0 {6,S} -29 H 0 {6,S} -30 H 0 {7,S} -31 H 0 {7,S} -32 H 0 {8,S} -33 H 0 {8,S} +1 Si 0 0 {10,S} {11,S} {12,S} {13,S} +2 C 0 0 {6,S} {10,S} {14,S} {15,S} +3 C 0 0 {7,S} {11,S} {16,S} {17,S} +4 C 0 0 {8,S} {12,S} {18,S} {19,S} +5 C 0 0 {9,S} {13,S} {20,S} {21,S} +6 C 0 0 {2,S} {22,S} {23,S} {24,S} +7 C 0 0 {3,S} {25,S} {26,S} {27,S} +8 C 0 0 {4,S} {28,S} {29,S} {30,S} +9 C 0 0 {5,S} {31,S} {32,S} {33,S} +10 O 0 2 {1,S} {2,S} +11 O 0 2 {1,S} {3,S} +12 O 0 2 {1,S} {4,S} +13 O 0 2 {1,S} {5,S} +14 H 0 0 {2,S} +15 H 0 0 {2,S} +16 H 0 0 {3,S} +17 H 0 0 {3,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 H 0 0 {5,S} +21 H 0 0 {5,S} +22 H 0 0 {6,S} +23 H 0 0 {6,S} +24 H 0 0 {6,S} +25 H 0 0 {7,S} +26 H 0 0 {7,S} +27 H 0 0 {7,S} +28 H 0 0 {8,S} +29 H 0 0 {8,S} +30 H 0 0 {8,S} +31 H 0 0 {9,S} +32 H 0 0 {9,S} +33 H 0 0 {9,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OSi(OC2H5)3 -1 C 0 {5,S} {13,S} {14,S} {15,S} -2 C 0 {6,S} {16,S} {17,S} {18,S} -3 C 0 {7,S} {19,S} {20,S} {21,S} -4 C 1 {8,S} {22,S} {23,S} -5 C 0 {1,S} {9,S} {24,S} {25,S} -6 C 0 {2,S} {10,S} {26,S} {27,S} -7 C 0 {3,S} {11,S} {28,S} {29,S} -8 O 0 {4,S} {12,S} -9 O 0 {5,S} {12,S} -10 O 0 {6,S} {12,S} -11 O 0 {7,S} {12,S} -12 Si 0 {8,S} {9,S} {10,S} {11,S} -13 H 0 {1,S} -14 H 0 {1,S} -15 H 0 {1,S} -16 H 0 {2,S} -17 H 0 {2,S} -18 H 0 {2,S} -19 H 0 {3,S} -20 H 0 {3,S} -21 H 0 {3,S} -22 H 0 {4,S} -23 H 0 {4,S} -24 H 0 {5,S} -25 H 0 {5,S} -26 H 0 {6,S} -27 H 0 {6,S} -28 H 0 {7,S} -29 H 0 {7,S} +1 C 0 0 {5,S} {13,S} {14,S} {15,S} +2 C 0 0 {6,S} {16,S} {17,S} {18,S} +3 C 0 0 {7,S} {19,S} {20,S} {21,S} +4 C 1 0 {8,S} {22,S} {23,S} +5 C 0 0 {1,S} {9,S} {24,S} {25,S} +6 C 0 0 {2,S} {10,S} {26,S} {27,S} +7 C 0 0 {3,S} {11,S} {28,S} {29,S} +8 O 0 2 {4,S} {12,S} +9 O 0 2 {5,S} {12,S} +10 O 0 2 {6,S} {12,S} +11 O 0 2 {7,S} {12,S} +12 Si 0 0 {8,S} {9,S} {10,S} {11,S} +13 H 0 0 {1,S} +14 H 0 0 {1,S} +15 H 0 0 {1,S} +16 H 0 0 {2,S} +17 H 0 0 {2,S} +18 H 0 0 {2,S} +19 H 0 0 {3,S} +20 H 0 0 {3,S} +21 H 0 0 {3,S} +22 H 0 0 {4,S} +23 H 0 0 {4,S} +24 H 0 0 {5,S} +25 H 0 0 {5,S} +26 H 0 0 {6,S} +27 H 0 0 {6,S} +28 H 0 0 {7,S} +29 H 0 0 {7,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.981e+17, 's^-1'), n=0, Ea=(86.037, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.981e+17, 's^-1'), + n = 0, + Ea = (86.037, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -209,68 +201,68 @@ reactant1 = """ Si(OC2H5)3OH -1 C 0 {4,S} {12,S} {13,S} {14,S} -2 C 0 {5,S} {15,S} {16,S} {17,S} -3 C 0 {6,S} {18,S} {19,S} {20,S} -4 C 0 {1,S} {8,S} {21,S} {22,S} -5 C 0 {2,S} {9,S} {23,S} {24,S} -6 C 0 {3,S} {10,S} {25,S} {26,S} -7 O 0 {11,S} {27,S} -8 O 0 {4,S} {11,S} -9 O 0 {5,S} {11,S} -10 O 0 {6,S} {11,S} -11 Si 0 {7,S} {8,S} {9,S} {10,S} -12 H 0 {1,S} -13 H 0 {1,S} -14 H 0 {1,S} -15 H 0 {2,S} -16 H 0 {2,S} -17 H 0 {2,S} -18 H 0 {3,S} -19 H 0 {3,S} -20 H 0 {3,S} -21 H 0 {4,S} -22 H 0 {4,S} -23 H 0 {5,S} -24 H 0 {5,S} -25 H 0 {6,S} -26 H 0 {6,S} -27 H 0 {7,S} +1 Si 0 0 {8,S} {9,S} {10,S} {11,S} +2 C 0 0 {5,S} {8,S} {12,S} {13,S} +3 C 0 0 {6,S} {9,S} {14,S} {15,S} +4 C 0 0 {7,S} {10,S} {16,S} {17,S} +5 C 0 0 {2,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {21,S} {22,S} {23,S} +7 C 0 0 {4,S} {24,S} {25,S} {26,S} +8 O 0 2 {1,S} {2,S} +9 O 0 2 {1,S} {3,S} +10 O 0 2 {1,S} {4,S} +11 O 0 2 {1,S} {27,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} +23 H 0 0 {6,S} +24 H 0 0 {7,S} +25 H 0 0 {7,S} +26 H 0 0 {7,S} +27 H 0 0 {11,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ Si(OC2H5)2(OH)2 -1 C 0 {3,S} {10,S} {11,S} {12,S} -2 C 0 {4,S} {13,S} {14,S} {15,S} -3 C 0 {1,S} {7,S} {16,S} {17,S} -4 C 0 {2,S} {8,S} {18,S} {19,S} -5 O 0 {9,S} {20,S} -6 O 0 {9,S} {21,S} -7 O 0 {3,S} {9,S} -8 O 0 {4,S} {9,S} -9 Si 0 {5,S} {6,S} {7,S} {8,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {3,S} -17 H 0 {3,S} -18 H 0 {4,S} -19 H 0 {4,S} -20 H 0 {5,S} -21 H 0 {6,S} +1 Si 0 0 {6,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {6,S} {10,S} {11,S} +3 C 0 0 {5,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {3,S} {17,S} {18,S} {19,S} +6 O 0 2 {1,S} {2,S} +7 O 0 2 {1,S} {3,S} +8 O 0 2 {1,S} {20,S} +9 O 0 2 {1,S} {21,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {8,S} +21 H 0 0 {9,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -278,17 +270,13 @@ n = 0, Ea = (68.552, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -296,81 +284,82 @@ reactant1 = """ Si(OC2H5)3OH -1 C 0 {4,S} {12,S} {13,S} {14,S} -2 C 0 {5,S} {15,S} {16,S} {17,S} -3 C 0 {6,S} {18,S} {19,S} {20,S} -4 C 0 {1,S} {8,S} {21,S} {22,S} -5 C 0 {2,S} {9,S} {23,S} {24,S} -6 C 0 {3,S} {10,S} {25,S} {26,S} -7 O 0 {11,S} {27,S} -8 O 0 {4,S} {11,S} -9 O 0 {5,S} {11,S} -10 O 0 {6,S} {11,S} -11 Si 0 {7,S} {8,S} {9,S} {10,S} -12 H 0 {1,S} -13 H 0 {1,S} -14 H 0 {1,S} -15 H 0 {2,S} -16 H 0 {2,S} -17 H 0 {2,S} -18 H 0 {3,S} -19 H 0 {3,S} -20 H 0 {3,S} -21 H 0 {4,S} -22 H 0 {4,S} -23 H 0 {5,S} -24 H 0 {5,S} -25 H 0 {6,S} -26 H 0 {6,S} -27 H 0 {7,S} +1 Si 0 0 {8,S} {9,S} {10,S} {11,S} +2 C 0 0 {5,S} {8,S} {12,S} {13,S} +3 C 0 0 {6,S} {9,S} {14,S} {15,S} +4 C 0 0 {7,S} {10,S} {16,S} {17,S} +5 C 0 0 {2,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {21,S} {22,S} {23,S} +7 C 0 0 {4,S} {24,S} {25,S} {26,S} +8 O 0 2 {1,S} {2,S} +9 O 0 2 {1,S} {3,S} +10 O 0 2 {1,S} {4,S} +11 O 0 2 {1,S} {27,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} +23 H 0 0 {6,S} +24 H 0 0 {7,S} +25 H 0 0 {7,S} +26 H 0 0 {7,S} +27 H 0 0 {11,S} """, product1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O_Si(OC2H5)2 -1 C 0 {3,S} {6,S} {9,S} {10,S} -2 C 0 {4,S} {7,S} {11,S} {12,S} -3 C 0 {1,S} {13,S} {14,S} {15,S} -4 C 0 {2,S} {16,S} {17,S} {18,S} -5 Si 0 {6,S} {7,S} {8,D} -6 O 0 {1,S} {5,S} -7 O 0 {2,S} {5,S} -8 O 0 {5,D} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {8,S} {9,S} +2 C 0 0 {4,S} {7,S} {10,S} {11,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {2,S} {15,S} {16,S} {17,S} +5 Si 0 0 {6,S} {7,S} {18,D} +6 O 0 2 {1,S} {5,S} +7 O 0 2 {2,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 O 0 2 {5,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(501200000000.0, 's^-1'), n=0, Ea=(45.105, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (501200000000.0, 's^-1'), + n = 0, + Ea = (45.105, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -378,81 +367,82 @@ reactant1 = """ Si(OC2H5)3OH -1 C 0 {4,S} {12,S} {13,S} {14,S} -2 C 0 {5,S} {15,S} {16,S} {17,S} -3 C 0 {6,S} {18,S} {19,S} {20,S} -4 C 0 {1,S} {8,S} {21,S} {22,S} -5 C 0 {2,S} {9,S} {23,S} {24,S} -6 C 0 {3,S} {10,S} {25,S} {26,S} -7 O 0 {11,S} {27,S} -8 O 0 {4,S} {11,S} -9 O 0 {5,S} {11,S} -10 O 0 {6,S} {11,S} -11 Si 0 {7,S} {8,S} {9,S} {10,S} -12 H 0 {1,S} -13 H 0 {1,S} -14 H 0 {1,S} -15 H 0 {2,S} -16 H 0 {2,S} -17 H 0 {2,S} -18 H 0 {3,S} -19 H 0 {3,S} -20 H 0 {3,S} -21 H 0 {4,S} -22 H 0 {4,S} -23 H 0 {5,S} -24 H 0 {5,S} -25 H 0 {6,S} -26 H 0 {6,S} -27 H 0 {7,S} +1 Si 0 0 {8,S} {9,S} {10,S} {11,S} +2 C 0 0 {5,S} {8,S} {12,S} {13,S} +3 C 0 0 {6,S} {9,S} {14,S} {15,S} +4 C 0 0 {7,S} {10,S} {16,S} {17,S} +5 C 0 0 {2,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {21,S} {22,S} {23,S} +7 C 0 0 {4,S} {24,S} {25,S} {26,S} +8 O 0 2 {1,S} {2,S} +9 O 0 2 {1,S} {3,S} +10 O 0 2 {1,S} {4,S} +11 O 0 2 {1,S} {27,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} +23 H 0 0 {6,S} +24 H 0 0 {7,S} +25 H 0 0 {7,S} +26 H 0 0 {7,S} +27 H 0 0 {11,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OSi(OC2H5)2OH -1 C 0 {4,S} {11,S} {12,S} {13,S} -2 C 0 {5,S} {14,S} {15,S} {16,S} -3 C 1 {7,S} {17,S} {18,S} -4 C 0 {1,S} {8,S} {19,S} {20,S} -5 C 0 {2,S} {9,S} {21,S} {22,S} -6 O 0 {10,S} {23,S} -7 O 0 {3,S} {10,S} -8 O 0 {4,S} {10,S} -9 O 0 {5,S} {10,S} -10 Si 0 {6,S} {7,S} {8,S} {9,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {1,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {2,S} -17 H 0 {3,S} -18 H 0 {3,S} -19 H 0 {4,S} -20 H 0 {4,S} -21 H 0 {5,S} -22 H 0 {5,S} -23 H 0 {6,S} +1 C 0 0 {4,S} {11,S} {12,S} {13,S} +2 C 0 0 {5,S} {14,S} {15,S} {16,S} +3 C 1 0 {7,S} {17,S} {18,S} +4 C 0 0 {1,S} {8,S} {19,S} {20,S} +5 C 0 0 {2,S} {9,S} {21,S} {22,S} +6 O 0 2 {10,S} {23,S} +7 O 0 2 {3,S} {10,S} +8 O 0 2 {4,S} {10,S} +9 O 0 2 {5,S} {10,S} +10 Si 0 0 {6,S} {7,S} {8,S} {9,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {1,S} +14 H 0 0 {2,S} +15 H 0 0 {2,S} +16 H 0 0 {2,S} +17 H 0 0 {3,S} +18 H 0 0 {3,S} +19 H 0 0 {4,S} +20 H 0 0 {4,S} +21 H 0 0 {5,S} +22 H 0 0 {5,S} +23 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(3.162e+17, 's^-1'), n=0, Ea=(86.037, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (3.162e+17, 's^-1'), + n = 0, + Ea = (86.037, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -460,56 +450,56 @@ reactant1 = """ Si(OC2H5)2(OH)2 -1 C 0 {3,S} {10,S} {11,S} {12,S} -2 C 0 {4,S} {13,S} {14,S} {15,S} -3 C 0 {1,S} {7,S} {16,S} {17,S} -4 C 0 {2,S} {8,S} {18,S} {19,S} -5 O 0 {9,S} {20,S} -6 O 0 {9,S} {21,S} -7 O 0 {3,S} {9,S} -8 O 0 {4,S} {9,S} -9 Si 0 {5,S} {6,S} {7,S} {8,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {3,S} -17 H 0 {3,S} -18 H 0 {4,S} -19 H 0 {4,S} -20 H 0 {5,S} -21 H 0 {6,S} +1 Si 0 0 {6,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {6,S} {10,S} {11,S} +3 C 0 0 {5,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {3,S} {17,S} {18,S} {19,S} +6 O 0 2 {1,S} {2,S} +7 O 0 2 {1,S} {3,S} +8 O 0 2 {1,S} {20,S} +9 O 0 2 {1,S} {21,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {8,S} +21 H 0 0 {9,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ Si(OC2H5)(OH)3 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {6,S} {11,S} {12,S} -3 O 0 {7,S} {13,S} -4 O 0 {7,S} {14,S} -5 O 0 {7,S} {15,S} -6 O 0 {2,S} {7,S} -7 Si 0 {3,S} {4,S} {5,S} {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 Si 0 0 {4,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {2,S} {14,S} +7 O 0 2 {2,S} {15,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} +15 H 0 0 {7,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -517,17 +507,13 @@ n = 0, Ea = (68.552, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -535,69 +521,70 @@ reactant1 = """ Si(OC2H5)2(OH)2 -1 C 0 {3,S} {10,S} {11,S} {12,S} -2 C 0 {4,S} {13,S} {14,S} {15,S} -3 C 0 {1,S} {7,S} {16,S} {17,S} -4 C 0 {2,S} {8,S} {18,S} {19,S} -5 O 0 {9,S} {20,S} -6 O 0 {9,S} {21,S} -7 O 0 {3,S} {9,S} -8 O 0 {4,S} {9,S} -9 Si 0 {5,S} {6,S} {7,S} {8,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {3,S} -17 H 0 {3,S} -18 H 0 {4,S} -19 H 0 {4,S} -20 H 0 {5,S} -21 H 0 {6,S} +1 Si 0 0 {6,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {6,S} {10,S} {11,S} +3 C 0 0 {5,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {3,S} {17,S} {18,S} {19,S} +6 O 0 2 {1,S} {2,S} +7 O 0 2 {1,S} {3,S} +8 O 0 2 {1,S} {20,S} +9 O 0 2 {1,S} {21,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {8,S} +21 H 0 0 {9,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O_Si(OC2H5)2 -1 C 0 {3,S} {6,S} {9,S} {10,S} -2 C 0 {4,S} {7,S} {11,S} {12,S} -3 C 0 {1,S} {13,S} {14,S} {15,S} -4 C 0 {2,S} {16,S} {17,S} {18,S} -5 Si 0 {6,S} {7,S} {8,D} -6 O 0 {1,S} {5,S} -7 O 0 {2,S} {5,S} -8 O 0 {5,D} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {8,S} {9,S} +2 C 0 0 {4,S} {7,S} {10,S} {11,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {2,S} {15,S} {16,S} {17,S} +5 Si 0 0 {6,S} {7,S} {18,D} +6 O 0 2 {1,S} {5,S} +7 O 0 2 {2,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 O 0 2 {5,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(501200000000.0, 's^-1'), n=0, Ea=(39.74, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (501200000000.0, 's^-1'), + n = 0, + Ea = (39.74, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -605,69 +592,70 @@ reactant1 = """ Si(OC2H5)2(OH)2 -1 C 0 {3,S} {10,S} {11,S} {12,S} -2 C 0 {4,S} {13,S} {14,S} {15,S} -3 C 0 {1,S} {7,S} {16,S} {17,S} -4 C 0 {2,S} {8,S} {18,S} {19,S} -5 O 0 {9,S} {20,S} -6 O 0 {9,S} {21,S} -7 O 0 {3,S} {9,S} -8 O 0 {4,S} {9,S} -9 Si 0 {5,S} {6,S} {7,S} {8,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {3,S} -17 H 0 {3,S} -18 H 0 {4,S} -19 H 0 {4,S} -20 H 0 {5,S} -21 H 0 {6,S} +1 Si 0 0 {6,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {6,S} {10,S} {11,S} +3 C 0 0 {5,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {3,S} {17,S} {18,S} {19,S} +6 O 0 2 {1,S} {2,S} +7 O 0 2 {1,S} {3,S} +8 O 0 2 {1,S} {20,S} +9 O 0 2 {1,S} {21,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {8,S} +21 H 0 0 {9,S} """, product1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O_Si(OC2H5)OH -1 C 0 {2,S} {4,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 Si 0 {4,S} {5,S} {6,D} -4 O 0 {1,S} {3,S} -5 O 0 {3,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 Si 0 0 {4,S} {5,S} {11,D} +4 O 0 2 {1,S} {3,S} +5 O 0 2 {3,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(631000000000.0, 's^-1'), n=0, Ea=(45.105, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (631000000000.0, 's^-1'), + n = 0, + Ea = (45.105, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -675,69 +663,70 @@ reactant1 = """ Si(OC2H5)2(OH)2 -1 C 0 {3,S} {10,S} {11,S} {12,S} -2 C 0 {4,S} {13,S} {14,S} {15,S} -3 C 0 {1,S} {7,S} {16,S} {17,S} -4 C 0 {2,S} {8,S} {18,S} {19,S} -5 O 0 {9,S} {20,S} -6 O 0 {9,S} {21,S} -7 O 0 {3,S} {9,S} -8 O 0 {4,S} {9,S} -9 Si 0 {5,S} {6,S} {7,S} {8,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {3,S} -17 H 0 {3,S} -18 H 0 {4,S} -19 H 0 {4,S} -20 H 0 {5,S} -21 H 0 {6,S} +1 Si 0 0 {6,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {6,S} {10,S} {11,S} +3 C 0 0 {5,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {3,S} {17,S} {18,S} {19,S} +6 O 0 2 {1,S} {2,S} +7 O 0 2 {1,S} {3,S} +8 O 0 2 {1,S} {20,S} +9 O 0 2 {1,S} {21,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {8,S} +21 H 0 0 {9,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OSi(OC2H5)(OH)2 -1 C 0 {3,S} {9,S} {10,S} {11,S} -2 C 1 {6,S} {12,S} {13,S} -3 C 0 {1,S} {7,S} {14,S} {15,S} -4 O 0 {8,S} {16,S} -5 O 0 {8,S} {17,S} -6 O 0 {2,S} {8,S} -7 O 0 {3,S} {8,S} -8 Si 0 {4,S} {5,S} {6,S} {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {5,S} +1 C 0 0 {3,S} {9,S} {10,S} {11,S} +2 C 1 0 {6,S} {12,S} {13,S} +3 C 0 0 {1,S} {7,S} {14,S} {15,S} +4 O 0 2 {8,S} {16,S} +5 O 0 2 {8,S} {17,S} +6 O 0 2 {2,S} {8,S} +7 O 0 2 {3,S} {8,S} +8 Si 0 0 {4,S} {5,S} {6,S} {7,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.995e+17, 's^-1'), n=0, Ea=(86.037, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.995e+17, 's^-1'), + n = 0, + Ea = (86.037, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -745,44 +734,44 @@ reactant1 = """ Si(OC2H5)(OH)3 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {6,S} {11,S} {12,S} -3 O 0 {7,S} {13,S} -4 O 0 {7,S} {14,S} -5 O 0 {7,S} {15,S} -6 O 0 {2,S} {7,S} -7 Si 0 {3,S} {4,S} {5,S} {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 Si 0 0 {4,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {2,S} {14,S} +7 O 0 2 {2,S} {15,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} +15 H 0 0 {7,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ Si(OH)4 -1 O 0 {5,S} {6,S} -2 O 0 {5,S} {7,S} -3 O 0 {5,S} {8,S} -4 O 0 {5,S} {9,S} -5 Si 0 {1,S} {2,S} {3,S} {4,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 O 0 2 {5,S} {6,S} +2 O 0 2 {5,S} {7,S} +3 O 0 2 {5,S} {8,S} +4 O 0 2 {5,S} {9,S} +5 Si 0 0 {1,S} {2,S} {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -790,17 +779,13 @@ n = 0, Ea = (68.552, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -808,57 +793,58 @@ reactant1 = """ Si(OC2H5)(OH)3 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {6,S} {11,S} {12,S} -3 O 0 {7,S} {13,S} -4 O 0 {7,S} {14,S} -5 O 0 {7,S} {15,S} -6 O 0 {2,S} {7,S} -7 Si 0 {3,S} {4,S} {5,S} {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 Si 0 0 {4,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {2,S} {14,S} +7 O 0 2 {2,S} {15,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} +15 H 0 0 {7,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O_Si(OC2H5)OH -1 C 0 {2,S} {4,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 Si 0 {4,S} {5,S} {6,D} -4 O 0 {1,S} {3,S} -5 O 0 {3,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 Si 0 0 {4,S} {5,S} {11,D} +4 O 0 2 {1,S} {3,S} +5 O 0 2 {3,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(501200000000.0, 's^-1'), n=0, Ea=(39.74, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (501200000000.0, 's^-1'), + n = 0, + Ea = (39.74, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -866,57 +852,58 @@ reactant1 = """ Si(OC2H5)(OH)3 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {6,S} {11,S} {12,S} -3 O 0 {7,S} {13,S} -4 O 0 {7,S} {14,S} -5 O 0 {7,S} {15,S} -6 O 0 {2,S} {7,S} -7 Si 0 {3,S} {4,S} {5,S} {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 Si 0 0 {4,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {2,S} {14,S} +7 O 0 2 {2,S} {15,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} +15 H 0 0 {7,S} """, product1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ O_Si(OH)2 -1 Si 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,D} -5 H 0 {2,S} -6 H 0 {3,S} +1 Si 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(501200000000.0, 's^-1'), n=0, Ea=(45.105, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (501200000000.0, 's^-1'), + n = 0, + Ea = (45.105, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -924,57 +911,58 @@ reactant1 = """ Si(OC2H5)(OH)3 -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {6,S} {11,S} {12,S} -3 O 0 {7,S} {13,S} -4 O 0 {7,S} {14,S} -5 O 0 {7,S} {15,S} -6 O 0 {2,S} {7,S} -7 Si 0 {3,S} {4,S} {5,S} {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 Si 0 0 {4,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {2,S} {14,S} +7 O 0 2 {2,S} {15,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} +15 H 0 0 {7,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OSi(OH)3 -1 C 1 {5,S} {7,S} {8,S} -2 O 0 {6,S} {9,S} -3 O 0 {6,S} {10,S} -4 O 0 {6,S} {11,S} -5 O 0 {1,S} {6,S} -6 Si 0 {2,S} {3,S} {4,S} {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 1 0 {5,S} {7,S} {8,S} +2 O 0 2 {6,S} {9,S} +3 O 0 2 {6,S} {10,S} +4 O 0 2 {6,S} {11,S} +5 O 0 2 {1,S} {6,S} +6 Si 0 0 {2,S} {3,S} {4,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+17, 's^-1'), n=0, Ea=(86.037, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+17, 's^-1'), + n = 0, + Ea = (86.037, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -982,50 +970,50 @@ reactant1 = """ O_Si(OC2H5)2 -1 C 0 {3,S} {6,S} {9,S} {10,S} -2 C 0 {4,S} {7,S} {11,S} {12,S} -3 C 0 {1,S} {13,S} {14,S} {15,S} -4 C 0 {2,S} {16,S} {17,S} {18,S} -5 Si 0 {6,S} {7,S} {8,D} -6 O 0 {1,S} {5,S} -7 O 0 {2,S} {5,S} -8 O 0 {5,D} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {8,S} {9,S} +2 C 0 0 {4,S} {7,S} {10,S} {11,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {2,S} {15,S} {16,S} {17,S} +5 Si 0 0 {6,S} {7,S} {18,D} +6 O 0 2 {1,S} {5,S} +7 O 0 2 {2,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 O 0 2 {5,D} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ O_Si(OC2H5)OH -1 C 0 {2,S} {4,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 Si 0 {4,S} {5,S} {6,D} -4 O 0 {1,S} {3,S} -5 O 0 {3,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 Si 0 0 {4,S} {5,S} {11,D} +4 O 0 2 {1,S} {3,S} +5 O 0 2 {3,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, degeneracy = 1, duplicate = True, @@ -1044,17 +1032,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from TEOS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1062,63 +1046,64 @@ reactant1 = """ O_Si(OC2H5)2 -1 C 0 {3,S} {6,S} {9,S} {10,S} -2 C 0 {4,S} {7,S} {11,S} {12,S} -3 C 0 {1,S} {13,S} {14,S} {15,S} -4 C 0 {2,S} {16,S} {17,S} {18,S} -5 Si 0 {6,S} {7,S} {8,D} -6 O 0 {1,S} {5,S} -7 O 0 {2,S} {5,S} -8 O 0 {5,D} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {4,S} +1 C 0 0 {3,S} {6,S} {8,S} {9,S} +2 C 0 0 {4,S} {7,S} {10,S} {11,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {2,S} {15,S} {16,S} {17,S} +5 Si 0 0 {6,S} {7,S} {18,D} +6 O 0 2 {1,S} {5,S} +7 O 0 2 {2,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 O 0 2 {5,D} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OSiO(OC2H5) -1 C 0 {3,S} {8,S} {9,S} {10,S} -2 C 1 {5,S} {11,S} {12,S} -3 C 0 {1,S} {6,S} {13,S} {14,S} -4 O 0 {7,D} -5 O 0 {2,S} {7,S} -6 O 0 {3,S} {7,S} -7 Si 0 {4,D} {5,S} {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} +1 C 0 0 {3,S} {8,S} {9,S} {10,S} +2 C 1 0 {5,S} {11,S} {12,S} +3 C 0 0 {1,S} {6,S} {13,S} {14,S} +4 O 0 2 {7,D} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {3,S} {7,S} +7 Si 0 0 {4,D} {5,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.995e+17, 's^-1'), n=0, Ea=(86.037, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.995e+17, 's^-1'), + n = 0, + Ea = (86.037, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1126,38 +1111,38 @@ reactant1 = """ O_Si(OC2H5)OH -1 C 0 {2,S} {4,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 Si 0 {4,S} {5,S} {6,D} -4 O 0 {1,S} {3,S} -5 O 0 {3,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 Si 0 0 {4,S} {5,S} {11,D} +4 O 0 2 {1,S} {3,S} +5 O 0 2 {3,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ O_Si(OH)2 -1 Si 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,D} -5 H 0 {2,S} -6 H 0 {3,S} +1 Si 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,S} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, degeneracy = 1, duplicate = True, @@ -1176,17 +1161,13 @@ T0 = (1, 'K'), ), ], + comment = 'Reaction and kinetics from TEOS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1194,51 +1175,52 @@ reactant1 = """ O_Si(OC2H5)OH -1 C 0 {2,S} {4,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 Si 0 {4,S} {5,S} {6,D} -4 O 0 {1,S} {3,S} -5 O 0 {3,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 Si 0 0 {4,S} {5,S} {11,D} +4 O 0 2 {1,S} {3,S} +5 O 0 2 {3,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ SiO2 -1 O 0 {3,D} -2 O 0 {3,D} -3 Si 0 {1,D} {2,D} +1 O 0 2 {3,D} +2 O 0 2 {3,D} +3 Si 0 0 {1,D} {2,D} """, degeneracy = 1, - kinetics = Arrhenius(A=(158500000000.0, 's^-1'), n=0, Ea=(47.092, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (158500000000.0, 's^-1'), + n = 0, + Ea = (47.092, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1246,51 +1228,52 @@ reactant1 = """ O_Si(OC2H5)OH -1 C 0 {2,S} {4,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 Si 0 {4,S} {5,S} {6,D} -4 O 0 {1,S} {3,S} -5 O 0 {3,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 Si 0 0 {4,S} {5,S} {11,D} +4 O 0 2 {1,S} {3,S} +5 O 0 2 {3,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OSiO(OH) -1 C 1 {4,S} {6,S} {7,S} -2 O 0 {5,S} {8,S} -3 O 0 {5,D} -4 O 0 {1,S} {5,S} -5 Si 0 {2,S} {3,D} {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 1 0 {4,S} {6,S} {7,S} +2 O 0 2 {5,S} {8,S} +3 O 0 2 {5,D} +4 O 0 2 {1,S} {5,S} +5 Si 0 0 {2,S} {3,D} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+17, 's^-1'), n=0, Ea=(86.037, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+17, 's^-1'), + n = 0, + Ea = (86.037, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1298,70 +1281,70 @@ reactant1 = """ CH3OSi(OC2H5)2(OC2H3) -1 C 0 {5,D} {13,S} {14,S} -2 C 0 {6,S} {15,S} {16,S} {17,S} -3 C 0 {7,S} {18,S} {19,S} {20,S} -4 C 0 {8,S} {21,S} {22,S} {23,S} -5 C 0 {1,D} {9,S} {24,S} -6 C 0 {2,S} {10,S} {25,S} {26,S} -7 C 0 {3,S} {11,S} {27,S} {28,S} -8 O 0 {4,S} {12,S} -9 O 0 {5,S} {12,S} -10 O 0 {6,S} {12,S} -11 O 0 {7,S} {12,S} -12 Si 0 {8,S} {9,S} {10,S} {11,S} -13 H 0 {1,S} -14 H 0 {1,S} -15 H 0 {2,S} -16 H 0 {2,S} -17 H 0 {2,S} -18 H 0 {3,S} -19 H 0 {3,S} -20 H 0 {3,S} -21 H 0 {4,S} -22 H 0 {4,S} -23 H 0 {4,S} -24 H 0 {5,S} -25 H 0 {6,S} -26 H 0 {6,S} -27 H 0 {7,S} -28 H 0 {7,S} +1 Si 0 0 {9,S} {10,S} {11,S} {12,S} +2 C 0 0 {4,S} {9,S} {13,S} {14,S} +3 C 0 0 {5,S} {10,S} {15,S} {16,S} +4 C 0 0 {2,S} {17,S} {18,S} {19,S} +5 C 0 0 {3,S} {20,S} {21,S} {22,S} +6 C 0 0 {11,S} {23,S} {24,S} {25,S} +7 C 0 0 {8,D} {12,S} {26,S} +8 C 0 0 {7,D} {27,S} {28,S} +9 O 0 2 {1,S} {2,S} +10 O 0 2 {1,S} {3,S} +11 O 0 2 {1,S} {6,S} +12 O 0 2 {1,S} {7,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {3,S} +16 H 0 0 {3,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 H 0 0 {5,S} +21 H 0 0 {5,S} +22 H 0 0 {5,S} +23 H 0 0 {6,S} +24 H 0 0 {6,S} +25 H 0 0 {6,S} +26 H 0 0 {7,S} +27 H 0 0 {8,S} +28 H 0 0 {8,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3OSi(OC2H5)(OC2H3)OH -1 C 0 {4,D} {11,S} {12,S} -2 C 0 {5,S} {13,S} {14,S} {15,S} -3 C 0 {7,S} {16,S} {17,S} {18,S} -4 C 0 {1,D} {8,S} {19,S} -5 C 0 {2,S} {9,S} {20,S} {21,S} -6 O 0 {10,S} {22,S} -7 O 0 {3,S} {10,S} -8 O 0 {4,S} {10,S} -9 O 0 {5,S} {10,S} -10 Si 0 {6,S} {7,S} {8,S} {9,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {3,S} -17 H 0 {3,S} -18 H 0 {3,S} -19 H 0 {4,S} -20 H 0 {5,S} -21 H 0 {5,S} -22 H 0 {6,S} +1 Si 0 0 {7,S} {8,S} {9,S} {10,S} +2 C 0 0 {3,S} {7,S} {11,S} {12,S} +3 C 0 0 {2,S} {13,S} {14,S} {15,S} +4 C 0 0 {8,S} {16,S} {17,S} {18,S} +5 C 0 0 {6,D} {9,S} {19,S} +6 C 0 0 {5,D} {20,S} {21,S} +7 O 0 2 {1,S} {2,S} +8 O 0 2 {1,S} {4,S} +9 O 0 2 {1,S} {5,S} +10 O 0 2 {1,S} {22,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {10,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1369,19 +1352,13 @@ n = 0, Ea = (68.552, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2OSi(OC2H5)3 = CH3OSi(OC2H5)2(OC2H3) + H -CH2OSi(OC2H5)2OH = CH3OSi(OC2H5)(OC2H3)OH + H -CH2OSi(OC2H5)(OH)2 = CH3OSi(OC2H3)(OH)2 + H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1389,83 +1366,84 @@ reactant1 = """ CH3OSi(OC2H5)2(OC2H3) -1 C 0 {5,D} {13,S} {14,S} -2 C 0 {6,S} {15,S} {16,S} {17,S} -3 C 0 {7,S} {18,S} {19,S} {20,S} -4 C 0 {8,S} {21,S} {22,S} {23,S} -5 C 0 {1,D} {9,S} {24,S} -6 C 0 {2,S} {10,S} {25,S} {26,S} -7 C 0 {3,S} {11,S} {27,S} {28,S} -8 O 0 {4,S} {12,S} -9 O 0 {5,S} {12,S} -10 O 0 {6,S} {12,S} -11 O 0 {7,S} {12,S} -12 Si 0 {8,S} {9,S} {10,S} {11,S} -13 H 0 {1,S} -14 H 0 {1,S} -15 H 0 {2,S} -16 H 0 {2,S} -17 H 0 {2,S} -18 H 0 {3,S} -19 H 0 {3,S} -20 H 0 {3,S} -21 H 0 {4,S} -22 H 0 {4,S} -23 H 0 {4,S} -24 H 0 {5,S} -25 H 0 {6,S} -26 H 0 {6,S} -27 H 0 {7,S} -28 H 0 {7,S} +1 Si 0 0 {9,S} {10,S} {11,S} {12,S} +2 C 0 0 {4,S} {9,S} {13,S} {14,S} +3 C 0 0 {5,S} {10,S} {15,S} {16,S} +4 C 0 0 {2,S} {17,S} {18,S} {19,S} +5 C 0 0 {3,S} {20,S} {21,S} {22,S} +6 C 0 0 {11,S} {23,S} {24,S} {25,S} +7 C 0 0 {8,D} {12,S} {26,S} +8 C 0 0 {7,D} {27,S} {28,S} +9 O 0 2 {1,S} {2,S} +10 O 0 2 {1,S} {3,S} +11 O 0 2 {1,S} {6,S} +12 O 0 2 {1,S} {7,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {3,S} +16 H 0 0 {3,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 H 0 0 {5,S} +21 H 0 0 {5,S} +22 H 0 0 {5,S} +23 H 0 0 {6,S} +24 H 0 0 {6,S} +25 H 0 0 {6,S} +26 H 0 0 {7,S} +27 H 0 0 {8,S} +28 H 0 0 {8,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OSi(OC2H5)(OC2H3)(OCH3) -1 C 0 {5,D} {12,S} {13,S} -2 C 0 {6,S} {14,S} {15,S} {16,S} -3 C 1 {7,S} {17,S} {18,S} -4 C 0 {8,S} {19,S} {20,S} {21,S} -5 C 0 {1,D} {9,S} {22,S} -6 C 0 {2,S} {10,S} {23,S} {24,S} -7 O 0 {3,S} {11,S} -8 O 0 {4,S} {11,S} -9 O 0 {5,S} {11,S} -10 O 0 {6,S} {11,S} -11 Si 0 {7,S} {8,S} {9,S} {10,S} -12 H 0 {1,S} -13 H 0 {1,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {2,S} -17 H 0 {3,S} -18 H 0 {3,S} -19 H 0 {4,S} -20 H 0 {4,S} -21 H 0 {4,S} -22 H 0 {5,S} -23 H 0 {6,S} -24 H 0 {6,S} +1 C 0 0 {5,D} {12,S} {13,S} +2 C 0 0 {6,S} {14,S} {15,S} {16,S} +3 C 1 0 {7,S} {17,S} {18,S} +4 C 0 0 {8,S} {19,S} {20,S} {21,S} +5 C 0 0 {1,D} {9,S} {22,S} +6 C 0 0 {2,S} {10,S} {23,S} {24,S} +7 O 0 2 {3,S} {11,S} +8 O 0 2 {4,S} {11,S} +9 O 0 2 {5,S} {11,S} +10 O 0 2 {6,S} {11,S} +11 Si 0 0 {7,S} {8,S} {9,S} {10,S} +12 H 0 0 {1,S} +13 H 0 0 {1,S} +14 H 0 0 {2,S} +15 H 0 0 {2,S} +16 H 0 0 {2,S} +17 H 0 0 {3,S} +18 H 0 0 {3,S} +19 H 0 0 {4,S} +20 H 0 0 {4,S} +21 H 0 0 {4,S} +22 H 0 0 {5,S} +23 H 0 0 {6,S} +24 H 0 0 {6,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.995e+17, 's^-1'), n=0, Ea=(86.037, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.995e+17, 's^-1'), + n = 0, + Ea = (86.037, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1473,58 +1451,58 @@ reactant1 = """ CH3OSi(OC2H5)(OC2H3)OH -1 C 0 {4,D} {11,S} {12,S} -2 C 0 {5,S} {13,S} {14,S} {15,S} -3 C 0 {7,S} {16,S} {17,S} {18,S} -4 C 0 {1,D} {8,S} {19,S} -5 C 0 {2,S} {9,S} {20,S} {21,S} -6 O 0 {10,S} {22,S} -7 O 0 {3,S} {10,S} -8 O 0 {4,S} {10,S} -9 O 0 {5,S} {10,S} -10 Si 0 {6,S} {7,S} {8,S} {9,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {3,S} -17 H 0 {3,S} -18 H 0 {3,S} -19 H 0 {4,S} -20 H 0 {5,S} -21 H 0 {5,S} -22 H 0 {6,S} +1 Si 0 0 {7,S} {8,S} {9,S} {10,S} +2 C 0 0 {3,S} {7,S} {11,S} {12,S} +3 C 0 0 {2,S} {13,S} {14,S} {15,S} +4 C 0 0 {8,S} {16,S} {17,S} {18,S} +5 C 0 0 {6,D} {9,S} {19,S} +6 C 0 0 {5,D} {20,S} {21,S} +7 O 0 2 {1,S} {2,S} +8 O 0 2 {1,S} {4,S} +9 O 0 2 {1,S} {5,S} +10 O 0 2 {1,S} {22,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {10,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3OSi(OC2H3)(OH)2 -1 C 0 {3,D} {9,S} {10,S} -2 C 0 {6,S} {11,S} {12,S} {13,S} -3 C 0 {1,D} {7,S} {14,S} -4 O 0 {8,S} {15,S} -5 O 0 {8,S} {16,S} -6 O 0 {2,S} {8,S} -7 O 0 {3,S} {8,S} -8 Si 0 {4,S} {5,S} {6,S} {7,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {3,D} {9,S} {10,S} +2 C 0 0 {6,S} {11,S} {12,S} {13,S} +3 C 0 0 {1,D} {7,S} {14,S} +4 O 0 2 {8,S} {15,S} +5 O 0 2 {8,S} {16,S} +6 O 0 2 {2,S} {8,S} +7 O 0 2 {3,S} {8,S} +8 Si 0 0 {4,S} {5,S} {6,S} {7,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1532,17 +1510,13 @@ n = 0, Ea = (68.552, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2OSi(OC2H5)(OC2H3)(OCH3) = SI(OCH3)2(C2H3)2 + H + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1550,71 +1524,72 @@ reactant1 = """ CH3OSi(OC2H5)(OC2H3)OH -1 C 0 {4,D} {11,S} {12,S} -2 C 0 {5,S} {13,S} {14,S} {15,S} -3 C 0 {7,S} {16,S} {17,S} {18,S} -4 C 0 {1,D} {8,S} {19,S} -5 C 0 {2,S} {9,S} {20,S} {21,S} -6 O 0 {10,S} {22,S} -7 O 0 {3,S} {10,S} -8 O 0 {4,S} {10,S} -9 O 0 {5,S} {10,S} -10 Si 0 {6,S} {7,S} {8,S} {9,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {3,S} -17 H 0 {3,S} -18 H 0 {3,S} -19 H 0 {4,S} -20 H 0 {5,S} -21 H 0 {5,S} -22 H 0 {6,S} +1 Si 0 0 {7,S} {8,S} {9,S} {10,S} +2 C 0 0 {3,S} {7,S} {11,S} {12,S} +3 C 0 0 {2,S} {13,S} {14,S} {15,S} +4 C 0 0 {8,S} {16,S} {17,S} {18,S} +5 C 0 0 {6,D} {9,S} {19,S} +6 C 0 0 {5,D} {20,S} {21,S} +7 O 0 2 {1,S} {2,S} +8 O 0 2 {1,S} {4,S} +9 O 0 2 {1,S} {5,S} +10 O 0 2 {1,S} {22,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {10,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OSi(OCH3)(OC2H3)OH -1 C 0 {4,D} {10,S} {11,S} -2 C 1 {6,S} {12,S} {13,S} -3 C 0 {7,S} {14,S} {15,S} {16,S} -4 C 0 {1,D} {8,S} {17,S} -5 O 0 {9,S} {18,S} -6 O 0 {2,S} {9,S} -7 O 0 {3,S} {9,S} -8 O 0 {4,S} {9,S} -9 Si 0 {5,S} {6,S} {7,S} {8,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {3,S} -17 H 0 {4,S} -18 H 0 {5,S} +1 C 0 0 {4,D} {10,S} {11,S} +2 C 1 0 {6,S} {12,S} {13,S} +3 C 0 0 {7,S} {14,S} {15,S} {16,S} +4 C 0 0 {1,D} {8,S} {17,S} +5 O 0 2 {9,S} {18,S} +6 O 0 2 {2,S} {9,S} +7 O 0 2 {3,S} {9,S} +8 O 0 2 {4,S} {9,S} +9 Si 0 0 {5,S} {6,S} {7,S} {8,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {3,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+17, 's^-1'), n=0, Ea=(86.037, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+17, 's^-1'), + n = 0, + Ea = (86.037, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1622,71 +1597,72 @@ reactant1 = """ CH3OSi(OC2H5)(OC2H3)OH -1 C 0 {4,D} {11,S} {12,S} -2 C 0 {5,S} {13,S} {14,S} {15,S} -3 C 0 {7,S} {16,S} {17,S} {18,S} -4 C 0 {1,D} {8,S} {19,S} -5 C 0 {2,S} {9,S} {20,S} {21,S} -6 O 0 {10,S} {22,S} -7 O 0 {3,S} {10,S} -8 O 0 {4,S} {10,S} -9 O 0 {5,S} {10,S} -10 Si 0 {6,S} {7,S} {8,S} {9,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {3,S} -17 H 0 {3,S} -18 H 0 {3,S} -19 H 0 {4,S} -20 H 0 {5,S} -21 H 0 {5,S} -22 H 0 {6,S} +1 Si 0 0 {7,S} {8,S} {9,S} {10,S} +2 C 0 0 {3,S} {7,S} {11,S} {12,S} +3 C 0 0 {2,S} {13,S} {14,S} {15,S} +4 C 0 0 {8,S} {16,S} {17,S} {18,S} +5 C 0 0 {6,D} {9,S} {19,S} +6 C 0 0 {5,D} {20,S} {21,S} +7 O 0 2 {1,S} {2,S} +8 O 0 2 {1,S} {4,S} +9 O 0 2 {1,S} {5,S} +10 O 0 2 {1,S} {22,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {10,S} """, product1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product2 = """ CH3OSi(O)OC2H3 -1 C 0 {3,D} {8,S} {9,S} -2 C 0 {5,S} {10,S} {11,S} {12,S} -3 C 0 {1,D} {6,S} {13,S} -4 O 0 {7,D} -5 O 0 {2,S} {7,S} -6 O 0 {3,S} {7,S} -7 Si 0 {4,D} {5,S} {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} +1 C 0 0 {3,D} {8,S} {9,S} +2 C 0 0 {5,S} {10,S} {11,S} {12,S} +3 C 0 0 {1,D} {6,S} {13,S} +4 O 0 2 {7,D} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {3,S} {7,S} +7 Si 0 0 {4,D} {5,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(158500000000.0, 's^-1'), n=0, Ea=(45.105, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (158500000000.0, 's^-1'), + n = 0, + Ea = (45.105, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1694,32 +1670,32 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1727,17 +1703,13 @@ n = 0, Ea = (66.167, 'kcal/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1745,44 +1717,45 @@ reactant1 = """ C2H5OH -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(83.057, 'kcal/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (83.057, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from TEOS.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/combustion_core/version2.py b/input/kinetics/libraries/combustion_core/version2.py index e02062f381..0d8d99bc28 100644 --- a/input/kinetics/libraries/combustion_core/version2.py +++ b/input/kinetics/libraries/combustion_core/version2.py @@ -6,35 +6,33 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -42,22 +40,13 @@ n = 2.1, Ea = (6.57, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -small molecule oxidation library, reaction file, version 2, JS, August 6, 2003 -originally from Leeds methane oxidation mechanism v1.5 -http://www.chem.leeds.ac.uk/Combustion/Combustion.html - -part with CO """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65,28 +54,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -94,17 +83,13 @@ n = 2.1, Ea = (6.57, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -112,32 +97,32 @@ reactant1 = """ C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -145,17 +130,13 @@ n = 0, Ea = (5.64, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -163,26 +144,26 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -190,17 +171,13 @@ n = 0, Ea = (196.9, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -208,26 +185,26 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -235,17 +212,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -253,26 +226,26 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -280,17 +253,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -298,28 +267,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -327,17 +296,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -345,32 +310,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -378,17 +343,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -396,32 +357,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -429,17 +390,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -447,28 +404,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -476,17 +433,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -494,28 +447,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -523,17 +476,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -541,32 +490,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -574,17 +523,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -592,28 +537,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -621,17 +566,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -639,34 +580,34 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -674,17 +615,13 @@ n = 0, Ea = (3.58, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -692,26 +629,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -719,17 +656,13 @@ n = 1.3, Ea = (-3.2, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -737,28 +670,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -766,17 +699,13 @@ n = 0, Ea = (99.02, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -784,22 +713,22 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -807,17 +736,13 @@ n = 0, Ea = (-7.15, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -825,28 +750,28 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -854,17 +779,13 @@ n = 0, Ea = (2.87, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -872,43 +793,44 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(23500000000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23500000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -916,30 +838,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -947,17 +869,13 @@ n = 0, Ea = (14.13, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -965,30 +883,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -996,17 +914,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1014,30 +928,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1045,17 +959,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1063,34 +973,34 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1098,17 +1008,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1116,30 +1022,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1147,17 +1053,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1165,32 +1067,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1198,17 +1100,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1216,32 +1114,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1249,17 +1147,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1267,26 +1161,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1294,17 +1188,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1312,28 +1202,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1341,17 +1231,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1359,24 +1245,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1384,17 +1270,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1402,32 +1284,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1435,17 +1317,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1453,26 +1331,26 @@ reactant1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1480,17 +1358,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1498,28 +1372,28 @@ reactant1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1527,17 +1401,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1545,30 +1415,30 @@ reactant1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1576,17 +1446,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1594,36 +1460,36 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1631,17 +1497,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1649,26 +1511,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1676,17 +1538,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1694,32 +1552,32 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1727,17 +1585,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1745,28 +1599,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1774,17 +1628,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1792,30 +1642,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1823,17 +1673,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1841,30 +1687,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1872,17 +1718,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1890,30 +1732,30 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1921,17 +1763,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1939,38 +1777,38 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1978,17 +1816,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1996,30 +1830,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2027,17 +1861,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2045,30 +1875,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2076,17 +1906,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2094,26 +1920,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2121,17 +1947,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2139,30 +1961,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2170,17 +1992,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2188,32 +2006,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2221,17 +2039,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2239,28 +2053,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2268,17 +2082,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -part with CO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2286,26 +2096,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2313,17 +2123,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2331,32 +2137,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2364,17 +2170,13 @@ n = 0, Ea = (-1.66, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -part with CH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2382,30 +2184,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2413,17 +2215,13 @@ n = 0, Ea = (-0.51, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2431,34 +2229,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H4 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2466,17 +2264,13 @@ n = 0, Ea = (-1.44, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2484,38 +2278,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2523,17 +2317,13 @@ n = 0, Ea = (-1.1, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2541,30 +2331,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2572,17 +2362,13 @@ n = 0, Ea = (-2.16, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2590,26 +2376,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2617,17 +2403,13 @@ n = 0, Ea = (-7.48, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2635,28 +2417,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2664,17 +2446,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2682,30 +2460,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2713,17 +2491,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2731,32 +2505,32 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2764,17 +2538,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2782,26 +2552,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2809,17 +2579,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2827,30 +2593,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2858,17 +2624,13 @@ n = 0, Ea = (3.33, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -part with CH2 and CH2(S) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2876,34 +2638,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2911,17 +2673,13 @@ n = 0, Ea = (3.33, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2929,32 +2687,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2962,17 +2720,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2980,34 +2734,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3015,17 +2769,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3033,28 +2783,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3062,17 +2812,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3080,32 +2826,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3113,17 +2859,13 @@ n = 0, Ea = (8.37, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3131,34 +2873,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3166,17 +2908,13 @@ n = 0, Ea = (42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3184,34 +2922,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3219,17 +2957,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3237,28 +2971,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3266,17 +3000,13 @@ n = 0, Ea = (27.69, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3284,32 +3014,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3317,17 +3047,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3335,26 +3061,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3362,17 +3088,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3380,28 +3102,28 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3409,17 +3131,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3427,32 +3145,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 C 0 0 {2,S} {7,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3460,17 +3178,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3478,40 +3192,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3519,17 +3233,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3537,30 +3247,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3568,17 +3278,13 @@ n = 0, Ea = (11.64, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3586,34 +3292,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H2CCCCH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3621,17 +3327,13 @@ n = 0, Ea = (242, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -others + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3639,32 +3341,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3672,17 +3374,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3690,32 +3388,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2HCO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3723,17 +3421,13 @@ n = 1.88, Ea = (0.75, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3741,32 +3435,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3774,17 +3468,13 @@ n = 1.88, Ea = (0.75, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3792,45 +3482,46 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(680000, 'cm^3/(mol*s)'), n=1.88, Ea=(0.75, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (680000, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (0.75, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3838,34 +3529,34 @@ reactant1 = """ C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3873,17 +3564,13 @@ n = 0, Ea = (-1.71, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3891,34 +3578,34 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3926,17 +3613,13 @@ n = 0, Ea = (-8.73, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3944,24 +3627,24 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -3969,17 +3652,13 @@ n = 0, Ea = (62.11, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3987,30 +3666,30 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4018,17 +3697,13 @@ n = 0, Ea = (37.42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4036,28 +3711,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4065,17 +3740,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4083,32 +3754,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4116,17 +3787,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4134,34 +3801,34 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4169,17 +3836,13 @@ n = 0, Ea = (12, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4187,28 +3850,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4216,17 +3879,13 @@ n = 0, Ea = (14.97, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4234,34 +3893,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4269,17 +3928,13 @@ n = 0, Ea = (56.54, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4287,26 +3942,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4314,17 +3969,13 @@ n = 0, Ea = (3.66, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4332,26 +3983,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4359,17 +4010,13 @@ n = 0, Ea = (7.2, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4377,30 +4024,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4408,17 +4055,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4426,28 +4069,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4455,17 +4098,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4473,32 +4112,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4506,17 +4145,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4524,28 +4159,28 @@ reactant1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4553,17 +4188,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4571,34 +4202,34 @@ reactant1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4606,17 +4237,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4624,30 +4251,30 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4655,17 +4282,13 @@ n = 0, Ea = (131.37, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4673,26 +4296,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4700,17 +4323,13 @@ n = 1.14, Ea = (0.42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4718,20 +4337,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = ThirdBody( @@ -4741,20 +4360,14 @@ Ea = (12.56, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -small molecule oxidation library, third body reaction file, version 2, JS, August 6, 2003 -originally from Leeds methane oxidation mechanism v1.5 -http://www.chem.leeds.ac.uk/Combustion/Combustion.html + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4762,22 +4375,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -4787,18 +4400,14 @@ Ea = (404.58, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4806,22 +4415,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -4831,18 +4440,14 @@ Ea = (404.58, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4850,24 +4455,24 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -4877,18 +4482,14 @@ Ea = (241.03, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4896,20 +4497,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -4919,18 +4520,14 @@ Ea = (65.93, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4938,16 +4535,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -4957,18 +4554,14 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 0.48, '[C]=O': 0.75, 'CC': 1.44, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, 'C=C': 1.6, 'C#C': 3.2, '[Ar]': 0.24}, + efficiencies = {'C': 0.48, 'O=C=O': 1.5, 'CC': 1.44, 'O': 6.5, '[O][O]': 0.4, '[C]=O': 0.75, 'N#N': 0.4, 'C=C': 1.6, 'C#C': 3.2, '[Ar]': 0.24}, + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4976,38 +4569,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(2.91e+16, 'cm^3/(mol*s)'), n=0, Ea=(379.14, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5015,42 +4604,38 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(9.97e+16, 'cm^3/(mol*s)'), n=0, Ea=(299.32, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5058,18 +4643,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -5079,18 +4664,14 @@ Ea = (-7.48, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5098,35 +4679,31 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(2.1e+18, 'cm^6/(mol^2*s)'), n=-0.8, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 0.0, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.67, '[C]=O': 0.75, '[Ar]': 0.29}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 0.0, '[O][O]': 0.4, 'N#N': 0.67, '[C]=O': 0.75, '[Ar]': 0.29}, + comment = 'Reaction and kinetics from combustion_core\x0bersion2.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/combustion_core/version3.py b/input/kinetics/libraries/combustion_core/version3.py index de3af1fd5d..24c12cf91f 100644 --- a/input/kinetics/libraries/combustion_core/version3.py +++ b/input/kinetics/libraries/combustion_core/version3.py @@ -6,35 +6,33 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -42,22 +40,13 @@ n = 2.1, Ea = (6.57, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -small molecule oxidation library, reaction file, version 2, JS, August 6, 2003 -originally from Leeds methane oxidation mechanism v1.5 -http://www.chem.leeds.ac.uk/Combustion/Combustion.html - -part with CO """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65,28 +54,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -94,17 +83,13 @@ n = 2.1, Ea = (6.57, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -112,32 +97,32 @@ reactant1 = """ C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -145,17 +130,13 @@ n = 0, Ea = (5.64, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -163,26 +144,26 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -190,17 +171,13 @@ n = 0, Ea = (196.9, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -208,26 +185,26 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -235,17 +212,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -253,26 +226,26 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -280,17 +253,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -298,28 +267,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -327,17 +296,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -345,32 +310,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -378,17 +343,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -396,32 +357,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -429,17 +390,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -447,28 +404,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -476,17 +433,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -494,28 +447,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -523,17 +476,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -541,32 +490,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -574,17 +523,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -592,28 +537,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -621,17 +566,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -639,34 +580,34 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -674,17 +615,13 @@ n = 0, Ea = (3.58, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -692,26 +629,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -719,17 +656,13 @@ n = 1.3, Ea = (-3.2, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -737,28 +670,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -766,17 +699,13 @@ n = 0, Ea = (99.02, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -784,22 +713,22 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -807,17 +736,13 @@ n = 0, Ea = (-7.15, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -825,28 +750,28 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -854,17 +779,13 @@ n = 0, Ea = (2.87, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -872,43 +793,44 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, - kinetics = Arrhenius(A=(23500000000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (23500000000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -916,30 +838,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -947,17 +869,13 @@ n = 0, Ea = (14.13, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -965,30 +883,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -996,17 +914,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1014,30 +928,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1045,17 +959,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1063,34 +973,34 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1098,17 +1008,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1116,30 +1022,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1147,17 +1053,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1165,32 +1067,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1198,17 +1100,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1216,32 +1114,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1249,17 +1147,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1267,26 +1161,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1294,17 +1188,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1312,28 +1202,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1341,17 +1231,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1359,24 +1245,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1384,17 +1270,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1402,32 +1284,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1435,17 +1317,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1453,26 +1331,26 @@ reactant1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1480,17 +1358,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1498,28 +1372,28 @@ reactant1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1527,17 +1401,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1545,30 +1415,30 @@ reactant1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1576,17 +1446,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1594,36 +1460,36 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1631,17 +1497,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1649,26 +1511,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1676,17 +1538,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1694,32 +1552,32 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1727,17 +1585,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1745,28 +1599,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1774,17 +1628,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1792,30 +1642,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1823,17 +1673,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1841,30 +1687,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1872,17 +1718,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1890,30 +1732,30 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1921,17 +1763,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1939,38 +1777,38 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1978,17 +1816,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1996,30 +1830,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2027,17 +1861,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2045,30 +1875,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2076,17 +1906,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2094,26 +1920,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2121,17 +1947,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2139,30 +1961,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2170,17 +1992,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2188,32 +2006,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2221,17 +2039,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2239,28 +2053,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2268,17 +2082,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -part with CO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2286,26 +2096,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2313,17 +2123,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2331,32 +2137,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2364,17 +2170,13 @@ n = 0, Ea = (-1.66, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -part with CH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2382,30 +2184,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2413,17 +2215,13 @@ n = 0, Ea = (-0.51, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2431,34 +2229,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H4 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2466,17 +2264,13 @@ n = 0, Ea = (-1.44, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2484,38 +2278,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2523,17 +2317,13 @@ n = 0, Ea = (-1.1, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2541,30 +2331,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2572,17 +2362,13 @@ n = 0, Ea = (-2.16, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2590,26 +2376,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2617,17 +2403,13 @@ n = 0, Ea = (-7.48, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2635,28 +2417,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2664,17 +2446,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2682,30 +2460,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2713,17 +2491,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2731,32 +2505,32 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2764,17 +2538,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2782,26 +2552,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2809,17 +2579,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2827,30 +2593,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2858,17 +2624,13 @@ n = 0, Ea = (3.33, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -part with CH2 and CH2(S) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2876,34 +2638,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2911,17 +2673,13 @@ n = 0, Ea = (3.33, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2929,32 +2687,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2962,17 +2720,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2980,34 +2734,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3015,17 +2769,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3033,28 +2783,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3062,17 +2812,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3080,32 +2826,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3113,17 +2859,13 @@ n = 0, Ea = (8.37, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3131,34 +2873,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3166,17 +2908,13 @@ n = 0, Ea = (42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3184,34 +2922,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3219,17 +2957,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3237,28 +2971,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3266,17 +3000,13 @@ n = 0, Ea = (27.69, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3284,32 +3014,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3317,17 +3047,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3335,26 +3061,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3362,17 +3088,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3380,28 +3102,28 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3409,17 +3131,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3427,32 +3145,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3460,17 +3178,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3478,40 +3192,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3519,17 +3233,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3537,30 +3247,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3568,17 +3278,13 @@ n = 0, Ea = (11.64, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3586,34 +3292,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H2CCCCH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3621,17 +3327,13 @@ n = 0, Ea = (242, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -others + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3639,32 +3341,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3672,17 +3374,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3690,32 +3388,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2HCO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3723,17 +3421,13 @@ n = 1.88, Ea = (0.75, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3741,32 +3435,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3774,17 +3468,13 @@ n = 1.88, Ea = (0.75, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3792,45 +3482,46 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(680000, 'cm^3/(mol*s)'), n=1.88, Ea=(0.75, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (680000, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (0.75, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3838,34 +3529,34 @@ reactant1 = """ C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3873,17 +3564,13 @@ n = 0, Ea = (-1.71, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3891,34 +3578,34 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3926,17 +3613,13 @@ n = 0, Ea = (-8.73, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3944,24 +3627,24 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -3969,17 +3652,13 @@ n = 0, Ea = (62.11, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3987,30 +3666,30 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4018,17 +3697,13 @@ n = 0, Ea = (37.42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4036,28 +3711,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4065,17 +3740,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4083,32 +3754,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4116,17 +3787,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4134,34 +3801,34 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4169,17 +3836,13 @@ n = 0, Ea = (12, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4187,28 +3850,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4216,17 +3879,13 @@ n = 0, Ea = (14.97, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4234,34 +3893,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4269,17 +3928,13 @@ n = 0, Ea = (56.54, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4287,26 +3942,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4314,17 +3969,13 @@ n = 0, Ea = (3.66, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4332,26 +3983,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4359,17 +4010,13 @@ n = 0, Ea = (7.2, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4377,30 +4024,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4408,17 +4055,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4426,28 +4069,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4455,17 +4098,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4473,32 +4112,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4506,17 +4145,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4524,28 +4159,28 @@ reactant1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4553,17 +4188,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4571,34 +4202,34 @@ reactant1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4606,17 +4237,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4624,30 +4251,30 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4655,17 +4282,13 @@ n = 0, Ea = (131.37, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4673,26 +4296,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4700,17 +4323,13 @@ n = 1.14, Ea = (0.42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4718,37 +4337,38 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, - kinetics = Arrhenius(A=(51200, 'cm^3/(mol*s)'), n=2.67, Ea=(26.27, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (51200, 'cm^3/(mol*s)'), + n = 2.67, + Ea = (26.27, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" -new adding from version 2 to version 3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4756,26 +4376,26 @@ reactant1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4783,17 +4403,13 @@ n = 1.6, Ea = (77.08, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4801,30 +4417,30 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4832,17 +4448,13 @@ n = 1.56, Ea = (35.5, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4850,32 +4462,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4883,17 +4495,13 @@ n = 1.83, Ea = (11.64, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4901,30 +4509,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4932,17 +4540,13 @@ n = 0, Ea = (54.04, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4950,32 +4554,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4983,17 +4587,13 @@ n = 0, Ea = (62.36, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5001,34 +4601,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5036,17 +4636,13 @@ n = 0, Ea = (24.86, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5054,36 +4650,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5091,17 +4687,13 @@ n = 1.5, Ea = (31.01, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5109,55 +4701,56 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(1.51e-07, 'cm^3/(mol*s)'), n=6, Ea=(25.3, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (1.51e-07, 'cm^3/(mol*s)'), + n = 6, + Ea = (25.3, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5165,36 +4758,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5202,17 +4795,13 @@ n = 1.5, Ea = (24.28, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5220,51 +4809,52 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(7230000.0, 'cm^3/(mol*s)'), n=2, Ea=(3.62, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7230000.0, 'cm^3/(mol*s)'), + n = 2, + Ea = (3.62, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5272,40 +4862,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5313,17 +4903,13 @@ n = 0, Ea = (85.63, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5331,30 +4917,30 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5362,17 +4948,13 @@ n = 0, Ea = (170.11, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5380,32 +4962,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5413,17 +4995,13 @@ n = 0, Ea = (7.32, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5431,28 +5009,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5460,17 +5038,13 @@ n = 0, Ea = (15.71, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5478,28 +5052,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5507,17 +5081,13 @@ n = 0, Ea = (16.63, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5525,30 +5095,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5556,17 +5126,13 @@ n = 0, Ea = (5.57, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5574,28 +5140,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5603,17 +5169,13 @@ n = 1.62, Ea = (9.06, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5621,47 +5183,48 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(7.83e-08, 'cm^3/(mol*s)'), n=6.1, Ea=(8.23, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (7.83e-08, 'cm^3/(mol*s)'), + n = 6.1, + Ea = (8.23, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5669,28 +5232,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5698,17 +5261,13 @@ n = 0.57, Ea = (11.56, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5716,30 +5275,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5747,17 +5306,13 @@ n = 1.18, Ea = (-1.87, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5765,26 +5320,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5792,17 +5347,13 @@ n = 0, Ea = (5.9, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5810,30 +5361,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5841,17 +5392,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5859,26 +5406,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5886,17 +5433,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5904,28 +5447,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5933,17 +5476,13 @@ n = 0, Ea = (-2.08, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5951,39 +5490,40 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O2 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(261300000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (261300000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" -p-dependent pathway fall off factor at T = 715, P = 0.8atm added + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5991,47 +5531,48 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C3H5 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 C 1 {1,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, product1 = """ C3H5O2 -1 C 0 {2,D} {3,S} {6,S} -2 C 0 {1,D} {7,S} {8,S} -3 C 0 {1,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {6,S} +2 C 0 0 {1,D} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {3,S} {5,S} +5 O 1 2 {4,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(30559000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (30559000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6039,45 +5580,46 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product1 = """ C2H5O2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 O 0 2 {2,S} {4,S} +4 O 1 2 {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(147960000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (147960000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6085,41 +5627,42 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3O3_2 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {7,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(57828000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (57828000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6127,51 +5670,52 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, product1 = """ C3H7O2 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {4,S} {9,S} +3 C 0 0 {2,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 1 2 {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(592070000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (592070000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6179,28 +5723,28 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6208,17 +5752,13 @@ n = 1.28, Ea = (1.29, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6226,43 +5766,44 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2HCO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, product1 = """ C2H3O3 -1 C 0 {2,S} {3,D} {6,S} -2 C 0 {1,S} {4,S} {7,S} {8,S} -3 O 0 {1,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 O 0 2 {1,D} +4 O 0 2 {2,S} {5,S} +5 O 1 2 {4,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(149671000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (149671000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6270,34 +5811,34 @@ reactant1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C3H7 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6305,17 +5846,13 @@ n = 0, Ea = (1.56, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6323,37 +5860,38 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CHO3 -1 C 0 {2,D} {3,S} {5,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 O 0 2 {1,D} +3 O 0 2 {1,S} {4,S} +4 O 1 2 {3,S} +5 H 0 0 {1,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(291137000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (291137000.0, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6361,41 +5899,42 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O3_1 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 1 {1,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, degeneracy = 1, - kinetics = Arrhenius(A=(838, 'cm^3/(mol*s)'), n=0, Ea=(3.6089, 'kJ/mol'), T0=(1, 'K')), - reference = None, - referenceType = "", + kinetics = Arrhenius( + A = (838, 'cm^3/(mol*s)'), + n = 0, + Ea = (3.6089, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6403,40 +5942,40 @@ reactant1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C4H9 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 C 1 0 {3,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6444,17 +5983,13 @@ n = 2.44, Ea = (5.37, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6462,20 +5997,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = ThirdBody( @@ -6485,20 +6020,14 @@ Ea = (12.56, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -small molecule oxidation library, third body reaction file, version 2, JS, August 6, 2003 -originally from Leeds methane oxidation mechanism v1.5 -http://www.chem.leeds.ac.uk/Combustion/Combustion.html + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6506,22 +6035,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -6531,18 +6060,14 @@ Ea = (404.58, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6550,22 +6075,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -6575,18 +6100,14 @@ Ea = (404.58, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6594,24 +6115,24 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -6621,18 +6142,14 @@ Ea = (241.03, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6640,20 +6157,20 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -6663,18 +6180,14 @@ Ea = (65.93, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6682,16 +6195,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6701,18 +6214,14 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 0.48, '[C]=O': 0.75, 'CC': 1.44, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, 'C=C': 1.6, 'C#C': 3.2, '[Ar]': 0.24}, + efficiencies = {'C': 0.48, 'O=C=O': 1.5, 'CC': 1.44, 'O': 6.5, '[O][O]': 0.4, '[C]=O': 0.75, 'N#N': 0.4, 'C=C': 1.6, 'C#C': 3.2, '[Ar]': 0.24}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6720,38 +6229,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(2.91e+16, 'cm^3/(mol*s)'), n=0, Ea=(379.14, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6759,42 +6264,38 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(9.97e+16, 'cm^3/(mol*s)'), n=0, Ea=(299.32, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6802,18 +6303,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6823,18 +6324,14 @@ Ea = (-7.48, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6842,36 +6339,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(2.1e+18, 'cm^6/(mol^2*s)'), n=-0.8, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 0.0, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.67, '[C]=O': 0.75, '[Ar]': 0.29}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 0.0, '[O][O]': 0.4, 'N#N': 0.67, '[C]=O': 0.75, '[Ar]': 0.29}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6879,42 +6372,38 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(7.4e+17, 'cm^3/(mol*s)'), n=0, Ea=(404.09, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6922,34 +6411,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.87e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[H][H]': 0.0, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[H][H]': 0.0, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6957,34 +6442,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.18e+19, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6992,36 +6473,32 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(5.53e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 2.55, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.15}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 2.55, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.15}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7029,24 +6506,24 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -7056,18 +6533,14 @@ Ea = (56.46, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7075,39 +6548,35 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.26e+16, 'cm^3/(mol*s)'), n=0, Ea=(125.6, 'kJ/mol'), T0=(1, 'K')), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion3.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/combustion_core/version4.py b/input/kinetics/libraries/combustion_core/version4.py index b62c7ed86e..7e3b669eef 100644 --- a/input/kinetics/libraries/combustion_core/version4.py +++ b/input/kinetics/libraries/combustion_core/version4.py @@ -6,35 +6,33 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -42,24 +40,13 @@ n = 2.1, Ea = (6.57, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -small molecule oxidation library, reaction file, version 2, JS, August 6, 2003 -originally from Leeds methane oxidation mechanism v1.5 -http://www.chem.leeds.ac.uk/Combustion/Combustion.html -fix bug for O2 + HCO = HO2 + CO 1.52E13 0.00 -7.09, change E into positive, change A into 5.12E13 according to NIST - - -part with CO """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67,28 +54,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -96,17 +83,13 @@ n = 2.1, Ea = (6.57, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -114,32 +97,32 @@ reactant1 = """ C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -147,17 +130,13 @@ n = 0, Ea = (5.64, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -165,26 +144,26 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -192,17 +171,13 @@ n = 0, Ea = (196.9, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -210,26 +185,26 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -237,17 +212,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -255,26 +226,26 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -282,17 +253,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -300,28 +267,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -329,17 +296,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -347,32 +310,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -380,17 +343,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -398,32 +357,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -431,17 +390,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -449,28 +404,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -478,17 +433,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -496,28 +447,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -525,17 +476,13 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -543,32 +490,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -576,17 +523,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -594,28 +537,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -623,17 +566,13 @@ n = 0, Ea = (7.09, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -641,34 +580,34 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -676,17 +615,13 @@ n = 0, Ea = (3.58, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -694,26 +629,26 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -721,17 +656,13 @@ n = 1.3, Ea = (-3.2, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -739,28 +670,28 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -768,17 +699,13 @@ n = 0, Ea = (99.02, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -786,22 +713,22 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -809,17 +736,13 @@ n = 0, Ea = (-7.15, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -827,28 +750,28 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -856,17 +779,13 @@ n = 0, Ea = (2.87, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -874,30 +793,30 @@ reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -905,17 +824,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -923,30 +838,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -954,17 +869,13 @@ n = 0, Ea = (14.13, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -972,30 +883,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1003,17 +914,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1021,30 +928,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1052,17 +959,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1070,34 +973,34 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1105,17 +1008,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1123,30 +1022,30 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1154,17 +1053,13 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1172,32 +1067,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1205,17 +1100,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1223,32 +1114,32 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1256,17 +1147,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1274,26 +1161,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1301,17 +1188,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1319,28 +1202,28 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1348,17 +1231,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1366,24 +1245,24 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1391,17 +1270,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1409,32 +1284,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1442,17 +1317,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1460,26 +1331,26 @@ reactant1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1487,17 +1358,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1505,28 +1372,28 @@ reactant1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1534,17 +1401,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1552,30 +1415,30 @@ reactant1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1583,17 +1446,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1601,36 +1460,36 @@ reactant1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -1638,17 +1497,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1656,26 +1511,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1683,17 +1538,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1701,32 +1552,32 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1734,17 +1585,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1752,28 +1599,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1781,17 +1628,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1799,30 +1642,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1830,17 +1673,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1848,30 +1687,30 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1879,17 +1718,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1897,30 +1732,30 @@ reactant1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1928,17 +1763,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1946,38 +1777,38 @@ reactant1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1985,17 +1816,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2003,30 +1830,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2034,17 +1861,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2052,30 +1875,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2083,17 +1906,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2101,26 +1920,26 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2128,17 +1947,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2146,30 +1961,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2177,17 +1992,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2195,32 +2006,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -2228,17 +2039,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2246,28 +2053,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2275,17 +2082,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -part with CO2 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2293,26 +2096,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2320,17 +2123,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2338,32 +2137,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2371,17 +2170,13 @@ n = 0, Ea = (-1.66, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -part with CH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2389,30 +2184,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2420,17 +2215,13 @@ n = 0, Ea = (-0.51, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2438,34 +2229,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H4 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2473,17 +2264,13 @@ n = 0, Ea = (-1.44, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2491,38 +2278,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2530,17 +2317,13 @@ n = 0, Ea = (-1.1, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2548,30 +2331,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2579,17 +2362,13 @@ n = 0, Ea = (-2.16, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2597,26 +2376,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2624,17 +2403,13 @@ n = 0, Ea = (-7.48, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2642,28 +2417,28 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2671,17 +2446,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2689,30 +2460,30 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2720,17 +2491,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2738,32 +2505,32 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2771,17 +2538,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2789,26 +2552,26 @@ reactant1 = """ CH -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2816,17 +2579,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2834,30 +2593,30 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2865,17 +2624,13 @@ n = 0, Ea = (3.33, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -part with CH2 and CH2(S) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2883,34 +2638,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2918,17 +2673,13 @@ n = 0, Ea = (3.33, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2936,32 +2687,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2969,17 +2720,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2987,34 +2734,34 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3022,17 +2769,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3040,28 +2783,28 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3069,17 +2812,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3087,32 +2826,32 @@ reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3120,17 +2859,13 @@ n = 0, Ea = (8.37, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3138,34 +2873,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3173,17 +2908,13 @@ n = 0, Ea = (42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3191,34 +2922,34 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3226,17 +2957,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3244,28 +2971,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3273,17 +3000,13 @@ n = 0, Ea = (27.69, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3291,32 +3014,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3324,17 +3047,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3342,26 +3061,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3369,17 +3088,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3387,28 +3102,28 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3416,17 +3131,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3434,32 +3145,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 C 0 0 {2,S} {7,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3467,17 +3178,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3485,40 +3192,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3526,17 +3233,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3544,30 +3247,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3575,17 +3278,13 @@ n = 0, Ea = (11.64, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3593,34 +3292,34 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H2CCCCH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3628,17 +3327,13 @@ n = 0, Ea = (242, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -others + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3646,32 +3341,32 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3679,17 +3374,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3697,32 +3388,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2HCO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3730,17 +3421,13 @@ n = 1.88, Ea = (0.75, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3748,32 +3435,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3781,17 +3468,13 @@ n = 1.88, Ea = (0.75, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3799,32 +3482,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3832,17 +3515,13 @@ n = 1.88, Ea = (0.75, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3850,34 +3529,34 @@ reactant1 = """ C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3885,17 +3564,13 @@ n = 0, Ea = (-1.71, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3903,34 +3578,34 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3938,17 +3613,13 @@ n = 0, Ea = (-8.73, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3956,24 +3627,24 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -3981,17 +3652,13 @@ n = 0, Ea = (62.11, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3999,30 +3666,30 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4030,17 +3697,13 @@ n = 0, Ea = (37.42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4048,28 +3711,28 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4077,17 +3740,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4095,32 +3754,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4128,17 +3787,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4146,34 +3801,34 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4181,17 +3836,13 @@ n = 0, Ea = (12, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4199,28 +3850,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4228,17 +3879,13 @@ n = 0, Ea = (16.59, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4246,34 +3893,34 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4281,17 +3928,13 @@ n = 0, Ea = (56.54, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4299,26 +3942,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4326,17 +3969,13 @@ n = 0, Ea = (3.66, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4344,26 +3983,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4371,17 +4010,13 @@ n = 0, Ea = (7.2, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4389,30 +4024,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4420,17 +4055,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4438,28 +4069,28 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4467,17 +4098,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4485,32 +4112,32 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4518,17 +4145,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4536,28 +4159,28 @@ reactant1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4565,17 +4188,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4583,34 +4202,34 @@ reactant1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4618,17 +4237,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4636,30 +4251,30 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4667,17 +4282,13 @@ n = 0, Ea = (131.37, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4685,26 +4296,26 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4712,17 +4323,13 @@ n = 1.14, Ea = (0.42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4730,24 +4337,24 @@ reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4755,17 +4362,13 @@ n = 2.67, Ea = (26.27, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -new adding from version 2 to version 3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4773,26 +4376,26 @@ reactant1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4800,17 +4403,13 @@ n = 1.6, Ea = (77.08, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4818,30 +4417,30 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4849,17 +4448,13 @@ n = 1.56, Ea = (35.5, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4867,32 +4462,32 @@ reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4900,17 +4495,13 @@ n = 1.83, Ea = (11.64, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4918,30 +4509,30 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4949,17 +4540,13 @@ n = 0, Ea = (54.04, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4967,32 +4554,32 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5000,17 +4587,13 @@ n = 0, Ea = (62.36, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5018,34 +4601,34 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5053,17 +4636,13 @@ n = 0, Ea = (24.86, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5071,36 +4650,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5108,17 +4687,13 @@ n = 1.5, Ea = (31.01, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5126,42 +4701,42 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5169,17 +4744,13 @@ n = 6, Ea = (25.3, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5187,36 +4758,36 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5224,17 +4795,13 @@ n = 1.5, Ea = (24.28, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5242,38 +4809,38 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5281,17 +4848,13 @@ n = 2, Ea = (3.62, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5299,40 +4862,40 @@ reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5340,17 +4903,13 @@ n = 0, Ea = (85.63, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5358,30 +4917,30 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5389,17 +4948,13 @@ n = 0, Ea = (170.11, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5407,32 +4962,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5440,17 +4995,13 @@ n = 0, Ea = (7.32, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5458,28 +5009,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5487,17 +5038,13 @@ n = 0, Ea = (15.71, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5505,28 +5052,28 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5534,17 +5081,13 @@ n = 0, Ea = (16.63, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5552,30 +5095,30 @@ reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5583,17 +5126,13 @@ n = 0, Ea = (5.57, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5601,28 +5140,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5630,17 +5169,13 @@ n = 1.62, Ea = (9.06, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5648,34 +5183,34 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5683,17 +5218,13 @@ n = 0, Ea = (36.95, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5701,28 +5232,28 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5730,17 +5261,13 @@ n = 0.57, Ea = (11.56, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5748,30 +5275,30 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5779,17 +5306,13 @@ n = 1.18, Ea = (-1.87, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5797,26 +5320,26 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5824,17 +5347,13 @@ n = 0, Ea = (5.9, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5842,30 +5361,30 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5873,17 +5392,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5891,26 +5406,26 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5918,17 +5433,13 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5936,28 +5447,28 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5965,17 +5476,13 @@ n = 0, Ea = (-2.08, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5983,52 +5490,52 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H9_1 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6036,18 +5543,13 @@ n = 0, Ea = (81.1, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -n-butane + HO2, JS, 12/10/2003, from NIST -use C4H10 + HO2 in Pitz et al, Combustion and Flame, 63: 113-133(1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6055,52 +5557,52 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H9_2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6108,17 +5610,13 @@ n = 0, Ea = (71.1, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6126,50 +5624,50 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H9_1 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6177,18 +5675,13 @@ n = 1.8, Ea = (3.99, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C4H10 + HO2 = C4H9_1 + H2O2 4.76E4 2.55 69.01 *2.0 0 0 -C4H10 + HO2 = C4H9_2 + H2O2 9.63E3 2.6 58.20 *2.0 0 0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6196,50 +5689,50 @@ reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H9_2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6247,17 +5740,13 @@ n = 2, Ea = (-2.49, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6265,30 +5754,30 @@ reactant1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6296,23 +5785,13 @@ n = 0, Ea = (4.18, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2O + HO2 = HCO + H2O2 4.11E4 2.5 42.68 *2.0 0 0 -JS, from Kojima, S., Combustion and Flame, 99:87-136 -C4H9O = CH3CHO + C2H5 2.51E14 0 61.1 *3.16 0 0 - -HO2 disprop, from NIST -use H2O2 + O2 in Pitz et al, Combustion and Flame, 63: 113-133(1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6320,32 +5799,32 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6353,17 +5832,13 @@ n = -1.39, Ea = (4.22, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -From NIST + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6371,20 +5846,20 @@ reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = ThirdBody( @@ -6394,20 +5869,14 @@ Ea = (12.56, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -small molecule oxidation library, third body reaction file, version 2, JS, August 6, 2003 -originally from Leeds methane oxidation mechanism v1.5 -http://www.chem.leeds.ac.uk/Combustion/Combustion.html + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6415,22 +5884,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -6440,18 +5909,14 @@ Ea = (404.58, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6459,22 +5924,22 @@ reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -6484,18 +5949,14 @@ Ea = (404.58, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6503,24 +5964,24 @@ reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -6530,18 +5991,14 @@ Ea = (241.03, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6549,16 +6006,16 @@ reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6568,19 +6025,14 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 0.48, '[C]=O': 0.75, 'CC': 1.44, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, 'C=C': 1.6, 'C#C': 3.2, '[Ar]': 0.24}, + efficiencies = {'C': 0.48, 'O=C=O': 1.5, 'CC': 1.44, 'O': 6.5, '[O][O]': 0.4, '[C]=O': 0.75, 'N#N': 0.4, 'C=C': 1.6, 'C#C': 3.2, '[Ar]': 0.24}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HCO + M = H + CO + M 4.49E14 0.00 65.93 *1.2 0 0 -N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6588,22 +6040,22 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -6613,18 +6065,14 @@ Ea = (379.14, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6632,26 +6080,26 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6661,18 +6109,14 @@ Ea = (299.32, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6680,18 +6124,18 @@ reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6701,18 +6145,14 @@ Ea = (-7.48, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6720,20 +6160,20 @@ reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6743,18 +6183,14 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 0.0, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.67, '[C]=O': 0.75, '[Ar]': 0.29}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 0.0, '[O][O]': 0.4, 'N#N': 0.67, '[C]=O': 0.75, '[Ar]': 0.29}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6762,26 +6198,26 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -6791,18 +6227,14 @@ Ea = (404.09, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6810,18 +6242,18 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6831,18 +6263,14 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[H][H]': 0.0, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[H][H]': 0.0, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6850,18 +6278,18 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6871,18 +6299,14 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6890,20 +6314,20 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6913,18 +6337,14 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 2.55, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.15}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 2.55, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.15}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6932,24 +6352,24 @@ reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -6959,18 +6379,14 @@ Ea = (56.46, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6978,24 +6394,24 @@ reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -7005,18 +6421,14 @@ Ea = (125.6, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7024,24 +6436,24 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7056,22 +6468,14 @@ T3 = (1, 'K'), T1 = (1, 'K'), T2 = (1231, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Small molecule oxidation library, pressure-dependent reaction file, PEY, 7-Jul-04 -Originally from Leeds methane oxidation mechanism v1.5. Includes all of -the Leeds pressure-dependent reactions. -The order of reactions is the same as the original model. -http://www.chem.leeds.ac.uk/Combustion/Combustion.html + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7079,28 +6483,28 @@ reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7114,18 +6518,14 @@ alpha = 0.76, T3 = (40, 'K'), T1 = (1025, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7133,22 +6533,22 @@ reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7168,18 +6568,14 @@ T3 = (1, 'K'), T1 = (1, 'K'), T2 = (1040, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7187,24 +6583,24 @@ reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -7223,18 +6619,14 @@ alpha = 0.37, T3 = (3315, 'K'), T1 = (61, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7242,30 +6634,30 @@ reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7284,17 +6676,13 @@ alpha = 0.62, T3 = (73, 'K'), T1 = (1180, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion4.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/kinetics/libraries/combustion_core/version5.py b/input/kinetics/libraries/combustion_core/version5.py index b7852bc612..54c16c8a0d 100644 --- a/input/kinetics/libraries/combustion_core/version5.py +++ b/input/kinetics/libraries/combustion_core/version5.py @@ -6,35 +6,33 @@ longDesc = u""" """ -recommended = False - entry( index = 1, reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -42,24 +40,13 @@ n = 2.1, Ea = (6.57, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -small molecule oxidation library, reaction file, version 2, JS, August 6, 2003 -originally from Leeds methane oxidation mechanism v1.5 -http://www.chem.leeds.ac.uk/Combustion/Combustion.html -fix bug for O2 + HCO = HO2 + CO 1.52E13 0.00 -7.09, change E into positive, change A into 5.12E13 according to NIST - - -part with CO """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -67,28 +54,28 @@ reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -96,95 +83,40 @@ n = 2.1, Ea = (6.57, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = 3, reactant1 = """ -C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} -""", - product2 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (7890000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (5.64, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 4, - reactant1 = -""" O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -192,136 +124,42 @@ n = 0, Ea = (196.9, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 5, - reactant1 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - reactant2 = -""" -CH -1 C 3 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (16600000000000.0, 'cm^3/(mol*s)', '*|/', 1.5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 6, - reactant1 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - reactant2 = -""" -CH -1 C 3 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (16600000000000.0, 'cm^3/(mol*s)', '*|/', 1.5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 7, + index = 4, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -329,50 +167,46 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 8, + index = 5, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -380,50 +214,46 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 9, + index = 6, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -431,46 +261,42 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 10, + index = 7, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -478,46 +304,42 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 11, + index = 8, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -525,50 +347,46 @@ n = 0, Ea = (6.24, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 12, + index = 9, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -576,46 +394,42 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 13, + index = 10, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -623,52 +437,48 @@ n = 0, Ea = (7.09, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 14, + index = 11, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product3 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -676,44 +486,40 @@ n = 0, Ea = (3.58, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 15, + index = 12, reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -721,46 +527,42 @@ n = 1.3, Ea = (-3.2, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 16, + index = 13, reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -768,136 +570,44 @@ n = 0, Ea = (99.02, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 17, - reactant1 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - reactant2 = -""" -CH -1 C 3 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (277000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (-7.15, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 18, - reactant1 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - reactant2 = -""" -CH -1 C 3 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (3430000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (2.87, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 19, + index = 14, reactant1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -905,48 +615,44 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 20, + index = 15, reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -954,48 +660,44 @@ n = 0, Ea = (14.13, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 21, + index = 16, reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1003,48 +705,44 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 22, + index = 17, reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1052,52 +750,48 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 23, + index = 18, reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1105,48 +799,44 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 24, + index = 19, reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1154,50 +844,46 @@ n = 0, Ea = (5.65, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 25, + index = 20, reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = Arrhenius( @@ -1205,50 +891,46 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 26, + index = 21, reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( @@ -1256,44 +938,40 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 27, + index = 22, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -1301,1563 +979,768 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 28, + index = 23, reactant1 = """ -H -1 H 1 +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ -HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +HCO +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ -CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +CH4 +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( - A = (151000000000000.0, 'cm^3/(mol*s)', '*|/', 1.4), + A = (120000000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 29, + index = 24, reactant1 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +C2H +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ -O -1 O 2T +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ -CO -1 C 2T {2,D} -2 O 0 {1,D} +CH2 +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ -H -1 H 1 +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( - A = (39700000000000.0, 'cm^3/(mol*s)', '*|/', 1.5), + A = (18100000000000.0, 'cm^3/(mol*s)', '*|/', 1.7), n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 30, + index = 25, reactant1 = """ -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +C2H3 +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, reactant2 = """ -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +O +1 O 2T 2 """, product1 = """ -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ -CO -1 C 2T {2,D} -2 O 0 {1,D} +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( - A = (120000000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), + A = (30000000000000.0, 'cm^3/(mol*s)', '*|/', 1.5), n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 31, + index = 26, reactant1 = """ -C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +H2CCCH +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +C2H2 +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + product3 = +""" +H +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( - A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 2), + A = (139000000000000.0, 'cm^3/(mol*s)', '*|/', 2), n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 32, + index = 27, reactant1 = """ -C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +O +1 O 2T 2 """, reactant2 = """ -OH -1 O 1 {2,S} -2 H 0 {1,S} +HCO +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ -CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ -CO -1 C 2T {2,D} -2 O 0 {1,D} +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( - A = (18100000000000.0, 'cm^3/(mol*s)', '*|/', 1.7), + A = (30100000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 33, + index = 28, reactant1 = """ -C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +O +1 O 2T 2 """, reactant2 = """ -O -1 O 2T +HCCO +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ -CO -1 C 2T {2,D} -2 O 0 {1,D} +H +1 H 1 0 """, product2 = """ -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + product3 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)', '*|/', 1.5), + A = (96400000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 34, - reactant1 = -""" -H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} -""", - product2 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - product3 = -""" -H -1 H 1 -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (139000000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 35, - reactant1 = -""" -O -1 O 2T -""", - reactant2 = -""" -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product1 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - product2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (30100000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 36, - reactant1 = -""" -O -1 O 2T -""", - reactant2 = -""" -HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -""", - product1 = -""" -H -1 H 1 -""", - product2 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - product3 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (96400000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 37, - reactant1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product1 = -""" -H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (102000000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 38, - reactant1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -""", - product1 = -""" -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product2 = -""" -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 39, - reactant1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -""", - product1 = -""" -CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 40, - reactant1 = -""" -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - reactant2 = -""" -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product1 = -""" -CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (30100000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 41, - reactant1 = -""" -HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -""", - reactant2 = -""" -HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -""", - product1 = -""" -C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} -""", - product2 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - product3 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 42, - reactant1 = -""" -CH -1 C 3 {2,S} -2 H 0 {1,S} -""", - reactant2 = -""" -HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -""", - product1 = -""" -C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} -""", - product2 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (50000000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 43, - reactant1 = -""" -CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - product2 = -""" -H -1 H 1 -""", - product3 = -""" -H -1 H 1 -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (72000000000000.0, 'cm^3/(mol*s)', '*|/', 1.7), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 44, - reactant1 = -""" -CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -O -1 O 2T -""", - product1 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - product2 = -""" -H2 -1 H 0 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (48000000000000.0, 'cm^3/(mol*s)', '*|/', 1.7), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 45, - reactant1 = -""" -CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - product2 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (18100000000000.0, 'cm^3/(mol*s)', '*|/', 1.5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 46, - reactant1 = -""" -CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - reactant2 = -""" -HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -""", - product1 = -""" -C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -""", - product2 = -""" -CO -1 C 2T {2,D} -2 O 0 {1,D} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 47, - reactant1 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - reactant2 = -""" -C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} -""", - product1 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - product2 = -""" -CH -1 C 3 {2,S} -2 H 0 {1,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (9050000000000.0, 'cm^3/(mol*s)', '*|/', 1.5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" -part with CO2 -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 48, - reactant1 = -""" -O -1 O 2T -""", - reactant2 = -""" -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} -""", - product1 = -""" -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (30100000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 49, + index = 29, reactant1 = """ -CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +HCO +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ -C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ -H -1 H 1 +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( - A = (30100000000000.0, 'cm^3/(mol*s)', '*|/', 2), + A = (102000000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), n = 0, - Ea = (-1.66, 'kJ/mol'), + Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -part with CH + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 50, + index = 30, reactant1 = """ -C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +HCCO +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ -C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +HCO +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ -CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +HCO +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( - A = (211000000000000.0, 'cm^3/(mol*s)', '*|/', 2), + A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 2), n = 0, - Ea = (-0.51, 'kJ/mol'), + Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 51, + index = 31, reactant1 = """ -C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +HCCO +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ -C3H4 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +CH2O +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ -H -1 H 1 +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( - A = (132000000000000.0, 'cm^3/(mol*s)', '*|/', 2), + A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 2), n = 0, - Ea = (-1.44, 'kJ/mol'), + Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 52, + index = 32, reactant1 = """ -C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +HCO +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, reactant2 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +HCO +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ -C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +CH2O +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( - A = (108000000000000.0, 'cm^3/(mol*s)', '*|/', 2), + A = (30100000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), n = 0, - Ea = (-1.1, 'kJ/mol'), + Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 53, + index = 33, reactant1 = """ -CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +HCCO +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, reactant2 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +HCCO +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ -CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +C2H2 +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + product3 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( - A = (96400000000000.0, 'cm^3/(mol*s)', '*|/', 2), + A = (10000000000000.0, 'cm^3/(mol*s)', '*|/', 2), n = 0, - Ea = (-2.16, 'kJ/mol'), + Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 54, + index = 34, reactant1 = """ -H -1 H 1 +CH2 +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ -CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +O +1 O 2T 2 """, product1 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ -H2 -1 H 0 {2,S} -2 H 0 {1,S} +H +1 H 1 0 +""", + product3 = +""" +H +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( - A = (6020000000000.0, 'cm^3/(mol*s)', '*|/', 1.7), + A = (72000000000000.0, 'cm^3/(mol*s)', '*|/', 1.7), n = 0, - Ea = (-7.48, 'kJ/mol'), + Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 55, + index = 35, reactant1 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +CH2 +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ -CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +O +1 O 2T 2 """, product1 = """ -C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, product2 = """ -H -1 H 1 +H2 +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( - A = (40000000000000.0, 'cm^3/(mol*s)', '*|/', 2), + A = (48000000000000.0, 'cm^3/(mol*s)', '*|/', 1.7), n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 56, + index = 36, reactant1 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +CH2 +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +HCO +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ -C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ -H -1 H 1 +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)', '*|/', 2), + A = (18100000000000.0, 'cm^3/(mol*s)', '*|/', 1.5), n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 57, + index = 37, reactant1 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +CH2 +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ -C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +HCCO +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ -CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +C2H3 +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ -C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = Arrhenius( - A = (50000000000000.0, 'cm^3/(mol*s)', '*|/', 2), + A = (30000000000000.0, 'cm^3/(mol*s)', '*|/', 2), n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 58, + index = 38, reactant1 = """ -CH -1 C 3 {2,S} -2 H 0 {1,S} +O +1 O 2T 2 """, reactant2 = """ -OH -1 O 1 {2,S} -2 H 0 {1,S} +HCO +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product1 = """ -HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +CO2 +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( - A = (30000000000000.0, 'cm^3/(mol*s)', '*|/', 2), + A = (30100000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 59, + index = 39, reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -2865,52 +1748,48 @@ n = 0, Ea = (3.33, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -part with CH2 and CH2(S) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 60, + index = 40, reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, product3 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2918,50 +1797,46 @@ n = 0, Ea = (3.33, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 61, + index = 41, reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -2969,52 +1844,48 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 62, + index = 42, reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3022,46 +1893,42 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 63, + index = 43, reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3069,50 +1936,46 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 64, + index = 44, reactant1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3120,52 +1983,48 @@ n = 0, Ea = (8.37, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 65, + index = 45, reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3173,52 +2032,48 @@ n = 0, Ea = (42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 66, + index = 46, reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3226,46 +2081,42 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 67, + index = 47, reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H4 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 0 0 {2,D} {6,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3273,50 +2124,46 @@ n = 0, Ea = (27.69, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 68, + index = 48, reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3324,44 +2171,40 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 69, + index = 49, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3369,46 +2212,42 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 70, + index = 50, reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3416,50 +2255,46 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 71, + index = 51, reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ C3H6 -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 C 0 0 {2,S} {7,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3467,58 +2302,54 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 72, + index = 52, reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3526,101 +2357,48 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 73, - reactant1 = -""" -CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -""", - reactant2 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product1 = -""" -CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - product2 = -""" -H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (72300000000000.0, 'cm^3/(mol*s)', '*|/', 1.5), - n = 0, - Ea = (11.64, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 74, + index = 53, reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product1 = """ H2CCCCH -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -3628,101 +2406,46 @@ n = 0, Ea = (242, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" -others -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 75, - reactant1 = -""" -C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} -""", - reactant2 = -""" -C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} -""", - product1 = -""" -C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} -""", - product2 = -""" -H -1 H 1 -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (90300000000000.0, 'cm^3/(mol*s)', '*|/', 1.5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 76, + index = 54, reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ H -1 H 1 +1 H 1 0 """, product2 = """ CH2HCO -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3730,50 +2453,46 @@ n = 1.88, Ea = (0.75, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 77, + index = 55, reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3781,50 +2500,46 @@ n = 1.88, Ea = (0.75, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 78, + index = 56, reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3832,52 +2547,48 @@ n = 1.88, Ea = (0.75, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 79, + index = 57, reactant1 = """ C4H2 -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3885,52 +2596,48 @@ n = 0, Ea = (-1.71, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 80, + index = 58, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, reactant3 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -3938,91 +2645,44 @@ n = 0, Ea = (-8.73, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 81, - reactant1 = -""" -O2 -1 O 1 {2,S} -2 O 1 {1,S} -""", - reactant2 = -""" -H -1 H 1 -""", - product1 = -""" -OH -1 O 1 {2,S} -2 H 0 {1,S} -""", - product2 = -""" -O -1 O 2T -""", - degeneracy = 1, - kinetics = Arrhenius( - A = (97560000000000.0, 'cm^3/(mol*s)', '*|/', 1.3), - n = 0, - Ea = (62.11, 'kJ/mol'), - T0 = (1, 'K'), - ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 82, + index = 59, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4030,46 +2690,42 @@ n = 0, Ea = (37.42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 83, + index = 60, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4077,50 +2733,46 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 84, + index = 61, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4128,52 +2780,48 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 85, + index = 62, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H2CCCH -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, product1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4181,46 +2829,42 @@ n = 0, Ea = (12, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 86, + index = 63, reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4228,52 +2872,48 @@ n = 0, Ea = (16.59, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 87, + index = 64, reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4281,44 +2921,40 @@ n = 0, Ea = (56.54, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 88, + index = 65, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4326,44 +2962,40 @@ n = 0, Ea = (3.66, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 89, + index = 66, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4371,48 +3003,44 @@ n = 0, Ea = (7.2, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 90, + index = 67, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4420,46 +3048,42 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 91, + index = 68, reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4467,50 +3091,46 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 92, + index = 69, reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4518,46 +3138,42 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 93, + index = 70, reactant1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCCO -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4565,52 +3181,48 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 94, + index = 71, reactant1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4618,48 +3230,44 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 95, + index = 72, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ O -1 O 2T +1 O 2T 2 """, degeneracy = 1, kinetics = Arrhenius( @@ -4667,44 +3275,40 @@ n = 0, Ea = (131.37, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 96, + index = 73, reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ O -1 O 2T +1 O 2T 2 """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4712,42 +3316,38 @@ n = 1.14, Ea = (0.42, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 97, + index = 74, reactant1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = Arrhenius( @@ -4755,44 +3355,40 @@ n = 2.67, Ea = (26.27, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -new adding from version 2 to version 3 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 98, + index = 75, reactant1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4800,48 +3396,44 @@ n = 1.6, Ea = (77.08, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 99, + index = 76, reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4849,50 +3441,46 @@ n = 1.56, Ea = (35.5, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 100, + index = 77, reactant1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4900,48 +3488,44 @@ n = 1.83, Ea = (11.64, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 101, + index = 78, reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -4949,50 +3533,46 @@ n = 0, Ea = (54.04, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 102, + index = 79, reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5000,52 +3580,48 @@ n = 0, Ea = (62.36, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 103, + index = 80, reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5053,54 +3629,50 @@ n = 0, Ea = (24.86, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 104, + index = 81, reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5108,60 +3680,56 @@ n = 1.5, Ea = (31.01, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 105, + index = 82, reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5169,54 +3737,50 @@ n = 6, Ea = (25.3, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 106, + index = 83, reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5224,56 +3788,52 @@ n = 1.5, Ea = (24.28, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 107, + index = 84, reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5281,58 +3841,54 @@ n = 2, Ea = (3.62, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 108, + index = 85, reactant1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5340,48 +3896,44 @@ n = 0, Ea = (85.63, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 109, + index = 86, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5389,50 +3941,46 @@ n = 0, Ea = (170.11, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 110, + index = 87, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5440,46 +3988,42 @@ n = 0, Ea = (7.32, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 111, + index = 88, reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5487,46 +4031,42 @@ n = 0, Ea = (15.71, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 112, + index = 89, reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5534,48 +4074,44 @@ n = 0, Ea = (16.63, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 113, + index = 90, reactant1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5583,46 +4119,42 @@ n = 0, Ea = (5.57, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 114, + index = 91, reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5630,52 +4162,48 @@ n = 1.62, Ea = (9.06, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 115, + index = 92, reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product2 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5683,46 +4211,42 @@ n = 0, Ea = (36.95, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 116, + index = 93, reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5730,48 +4254,44 @@ n = 0.57, Ea = (11.56, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 117, + index = 94, reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5779,44 +4299,40 @@ n = 1.18, Ea = (-1.87, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 118, + index = 95, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5824,48 +4340,44 @@ n = 0, Ea = (5.9, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 119, + index = 96, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5873,44 +4385,40 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 120, + index = 97, reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, product2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5918,46 +4426,42 @@ n = 0, Ea = (0, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 121, + index = 98, reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -5965,70 +4469,66 @@ n = 0, Ea = (-2.08, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 122, + index = 99, reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H9_1 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6036,71 +4536,66 @@ n = 0, Ea = (81.1, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -n-butane + HO2, JS, 12/10/2003, from NIST -use C4H10 + HO2 in Pitz et al, Combustion and Flame, 63: 113-133(1986) + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 123, + index = 100, reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ C4H9_2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6108,68 +4603,64 @@ n = 0, Ea = (71.1, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 124, + index = 101, reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H9_1 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6177,69 +4668,64 @@ n = 1.8, Ea = (3.99, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -C4H10 + HO2 = C4H9_1 + H2O2 4.76E4 2.55 69.01 *2.0 0 0 -C4H10 + HO2 = C4H9_2 + H2O2 9.63E3 2.6 58.20 *2.0 0 0 + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 125, + index = 102, reactant1 = """ C4H10 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ C4H9_2 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, product2 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6247,48 +4733,44 @@ n = 2, Ea = (-2.49, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 126, + index = 103, reactant1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, reactant2 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6296,56 +4778,46 @@ n = 0, Ea = (4.18, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -CH2O + HO2 = HCO + H2O2 4.11E4 2.5 42.68 *2.0 0 0 - -JS, from Kojima, S., Combustion and Flame, 99:87-136 -C4H9O = CH3CHO + C2H5 2.51E14 0 61.1 *3.16 0 0 -HO2 disprop, from NIST -use H2O2 + O2 in Pitz et al, Combustion and Flame, 63: 113-133(1986) """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 127, + index = 104, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, degeneracy = 1, kinetics = Arrhenius( @@ -6353,38 +4825,167 @@ n = -1.39, Ea = (4.22, 'kJ/mol'), T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -From NIST + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 128, + index = 105, + reactant1 = +""" +C4H2 +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} +""", + reactant2 = +""" +O +1 O 2T 2 +""", + product1 = +""" +C3H2 +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (27000000000000.0, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (7.19648, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 106, + reactant1 = +""" +C2H2 +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + reactant2 = +""" +C2H +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 H 0 0 {1,S} +""", + product1 = +""" +C4H2 +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 0 {1,T} {5,S} +4 C 0 0 {2,T} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} +""", + product2 = +""" +H +1 H 1 0 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.37156e+29, 'cm^3/(mol*s)', '*|/', 1.5), + n = -6.78459, + Ea = (17.5993, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 107, + reactant1 = +""" +O2 +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + reactant2 = +""" +H +1 H 1 0 +""", + product1 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product2 = +""" +O +1 O 2T 2 +""", + degeneracy = 1, + kinetics = Arrhenius( + A = (104000000000000.0, 'cm^3/(mol*s)', '*|/', 1.5), + n = 0, + Ea = (63.9566, 'kJ/mol'), + T0 = (1, 'K'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 108, reactant1 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, degeneracy = 1, kinetics = ThirdBody( @@ -6394,43 +4995,37 @@ Ea = (12.56, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -small molecule oxidation library, third body reaction file, version 2, JS, August 6, 2003 -originally from Leeds methane oxidation mechanism v1.5 -http://www.chem.leeds.ac.uk/Combustion/Combustion.html + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 129, + index = 109, reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ HCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -6440,41 +5035,37 @@ Ea = (404.58, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 130, + index = 110, reactant1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -6484,43 +5075,39 @@ Ea = (404.58, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 131, + index = 111, reactant1 = """ CH2CO -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, degeneracy = 1, kinetics = ThirdBody( @@ -6530,35 +5117,31 @@ Ea = (241.03, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 132, + index = 112, reactant1 = """ CH2(S) -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6568,42 +5151,37 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 0.48, '[C]=O': 0.75, 'CC': 1.44, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, 'C=C': 1.6, 'C#C': 3.2, '[Ar]': 0.24}, + efficiencies = {'C': 0.48, 'O=C=O': 1.5, 'CC': 1.44, 'O': 6.5, '[O][O]': 0.4, '[C]=O': 0.75, 'N#N': 0.4, 'C=C': 1.6, 'C#C': 3.2, '[Ar]': 0.24}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -HCO + M = H + CO + M 4.49E14 0.00 65.93 *1.2 0 0 -N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 133, + index = 113, reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH2 -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -6613,45 +5191,41 @@ Ea = (379.14, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 134, + index = 114, reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, product2 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6661,37 +5235,33 @@ Ea = (299.32, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 135, + index = 115, reactant1 = """ O -1 O 2T +1 O 2T 2 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6701,39 +5271,35 @@ Ea = (-7.48, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 136, + index = 116, reactant1 = """ O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ HO2 -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6743,45 +5309,41 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 0.0, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.67, '[C]=O': 0.75, '[Ar]': 0.29}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 0.0, '[O][O]': 0.4, 'N#N': 0.67, '[C]=O': 0.75, '[Ar]': 0.29}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 137, + index = 117, reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -6791,37 +5353,33 @@ Ea = (404.09, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 138, + index = 118, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6831,37 +5389,33 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[H][H]': 0.0, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[H][H]': 0.0, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 139, + index = 119, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ O -1 O 2T +1 O 2T 2 """, product1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6871,39 +5425,35 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 140, + index = 120, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, degeneracy = 1, kinetics = ThirdBody( @@ -6913,43 +5463,39 @@ Ea = (0, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 2.55, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.15}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 2.55, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.15}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 141, + index = 121, reactant1 = """ CH3O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -6959,43 +5505,39 @@ Ea = (56.46, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 142, + index = 122, reactant1 = """ CH2OH -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, product1 = """ CH2O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product2 = """ H -1 H 1 +1 H 1 0 """, degeneracy = 1, kinetics = ThirdBody( @@ -7005,43 +5547,39 @@ Ea = (125.6, 'kJ/mol'), T0 = (1, 'K'), ), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 143, + index = 123, reactant1 = """ C2H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7056,51 +5594,43 @@ T3 = (1, 'K'), T1 = (1, 'K'), T2 = (1231, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" -Small molecule oxidation library, pressure-dependent reaction file, PEY, 7-Jul-04 -Originally from Leeds methane oxidation mechanism v1.5. Includes all of -the Leeds pressure-dependent reactions. -The order of reactions is the same as the original model. -http://www.chem.leeds.ac.uk/Combustion/Combustion.html + """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 144, + index = 124, reactant1 = """ C2H4 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, reactant2 = """ H -1 H 1 +1 H 1 0 """, product1 = """ C2H5 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7114,41 +5644,37 @@ alpha = 0.76, T3 = (40, 'K'), T1 = (1025, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 145, + index = 125, reactant1 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, reactant2 = """ OH -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, product1 = """ H2O2 -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7168,43 +5694,39 @@ T3 = (1, 'K'), T1 = (1, 'K'), T2 = (1040, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 146, + index = 126, reactant1 = """ H -1 H 1 +1 H 1 0 """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ CH4 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, degeneracy = 1, kinetics = Troe( @@ -7223,49 +5745,45 @@ alpha = 0.37, T3 = (3315, 'K'), T1 = (61, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 147, + index = 127, reactant1 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, reactant2 = """ CH3 -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, product1 = """ C2H6 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, degeneracy = 1, kinetics = Troe( @@ -7284,17 +5802,105 @@ alpha = 0.62, T3 = (73, 'K'), T1 = (1180, 'K'), - efficiencies = {'C': 3.0, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'C(=O)=O': 1.5, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + efficiencies = {'C': 3.0, 'O=C=O': 1.5, 'CC': 3.0, 'O': 6.5, '[O][O]': 0.4, 'N#N': 0.4, '[C]=O': 0.75, '[Ar]': 0.35}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 128, + reactant1 = +""" +HCO +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +""", + product1 = +""" +H +1 H 1 0 +""", + product2 = +""" +CO +1 C 0 1 {2,T} +2 O 0 1 {1,T} +""", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.87e+17, 'cm^3/(mol*s)'), + n = -1, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 0.0, '[H][H]': 2.0, '[C]=O': 1.5}, + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 129, + reactant1 = +""" +CH3 +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +""", + reactant2 = +""" +OH +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + product1 = +""" +CH2(S) +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + product2 = +""" +H2O +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +""", + degeneracy = 1, + kinetics = Chebyshev( + coeffs = [ + [12.4209, -0.799241, -0.299133, -0.0143012], + [0.236291, 0.856853, 0.246313, -0.0463755], + [-0.0827561, 0.0457236, 0.105699, 0.057531], + [-0.049145, -0.0760609, -0.0214574, 0.0247001], + [-0.00664556, -0.0412733, -0.0308561, -0.00959838], + [0.0111919, -0.00649914, -0.0106088, -0.0137528], + ], + kunits = 'cm^3/(mol*s)', + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + Pmin = (0.0013156, 'atm'), + Pmax = (131.56, 'atm'), + comment = 'Reaction and kinetics from combustion_core\x0bersion5.', ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 16:45:30 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/solvation/groups/abraham.py b/input/solvation/groups/abraham.py index ac7673c1e0..d2c93a9089 100644 --- a/input/solvation/groups/abraham.py +++ b/input/solvation/groups/abraham.py @@ -1,27 +1,27 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Abraham Solute Descriptors" -shortDesc = u"" -longDesc = u""" - -""" - - -entry( - index = -4, - label = "O", - group = -""" -1 * {Os,Od} 0 -""", - solute = None, - shortDesc = u"""""", - longDesc = -u""" - -""" -) +#!/usr/bin/env python +# encoding: utf-8 + +name = "Abraham Solute Descriptors" +shortDesc = u"" +longDesc = u""" + +""" + + +entry( + index = -4, + label = "O", + group = +""" +1 * {Os,Od} 0 +""", + solute = None, + shortDesc = u"""""", + longDesc = +u""" + +""" +) entry( index = -3, label = "R", @@ -81,225 +81,225 @@ """ ) - -entry( - index = 1, - label = "CssH3", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} + +entry( + index = 1, + label = "CssH3", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 {1,S} +3 H 0 {1,S} 4 H 0 {1,S} -5 R 0 {1,S} -""", - solute = SoluteData( - S = -0.075, - B = 0.007, - E = -0.104, - L = 0.321, - A = 0 - ), - shortDesc = u"""Platts fragment 1 sp3 CH3""", - longDesc = -u""" - -""" -) - -entry( - index = 2, - label = "CssH2", - group = -""" +5 R 0 {1,S} +""", + solute = SoluteData( + S = -0.075, + B = 0.007, + E = -0.104, + L = 0.321, + A = 0 + ), + shortDesc = u"""Platts fragment 1 sp3 CH3""", + longDesc = +u""" + +""" +) + +entry( + index = 2, + label = "CssH2", + group = +""" 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 H 0 {1,S} 3 H 0 {1,S} 4 R!H 0 {1,S} -5 R!H 0 {1,S} -""", - solute = SoluteData( - S = 0, - B = 0, - E = 0, - L = 0.499, - A = 0 - ), - shortDesc = u"""Platts fragment 2 sp3 >CH2""", - longDesc = -u""" - -""" -) - -entry( - index = 3, - label = "CssH", - group = -""" +5 R!H 0 {1,S} +""", + solute = SoluteData( + S = 0, + B = 0, + E = 0, + L = 0.499, + A = 0 + ), + shortDesc = u"""Platts fragment 2 sp3 >CH2""", + longDesc = +u""" + +""" +) + +entry( + index = 3, + label = "CssH", + group = +""" 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 H 0 {1,S} 3 R!H 0 {1,S} 4 R!H 0 {1,S} -5 R!H 0 {1,S} - -""", - solute = SoluteData( - S = 0.036, - B = 0.011, - E = 0.089, - L = 0.499, - A = 0 - ), - shortDesc = u"""Platts fragment 3 sp3 >CH-""", - longDesc = -u""" - -""" -) - -entry( - index = 4, - label = "Css-noH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} +5 R!H 0 {1,S} + +""", + solute = SoluteData( + S = 0.036, + B = 0.011, + E = 0.089, + L = 0.499, + A = 0 + ), + shortDesc = u"""Platts fragment 3 sp3 >CH-""", + longDesc = +u""" + +""" +) + +entry( + index = 4, + label = "Css-noH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 R!H 0 {1,S} +3 R!H 0 {1,S} 4 R!H 0 {1,S} -5 R!H 0 {1,S} - -""", - solute = SoluteData( - S = 0.071, - B = 0.037, - E = 0.187, - L = 0.443, - A = 0 - ), - shortDesc = u"""Platts fragment 4 sp3 >C<""", longDesc = -u""" - -""" -) - -entry( - index = 5, - label = "CdsH2", - group = -""" -1 * {Cd,CO} 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,D} - -""", - solute = SoluteData( - S = -0.085, - B = 0.019, - E = -0.045, - L = 0.244, - A = 0 - ), - shortDesc = u"""Platts' fragment 5 sp2 =CH2""", - longDesc = -u""" - -""" -) - -entry( - index = 6, - label = "CdsH", - group = -""" -1 * {Cd,CO} 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,D} - -""", - solute = SoluteData( - S = 0.05, - B = 0.011, - E = 0.068, - L = 0.469, - A = 0, - ), - shortDesc = u"""Platts' fragment 6 sp2 =CH-""", - longDesc = -u""" - -""" -) - -entry( - index = 7, - label = "Cds-noH", - group = -""" -1 * {Cd,CO,Cb} 0 {2,S} {3,S} {4,D} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,D} - -""", - solute = SoluteData( - S = 0.101, - B = 0, - E = 0.18, - L = 0.624, - A = 0, - ), - shortDesc = u"""Platts' fragment 7 sp2 =C<""", - longDesc = -u""" - -""" -) - -entry( - index = 8, - label = "Cbf", - group = -""" -1 * Cbf 0 - -""", - solute = SoluteData( - S = 0.121, - B = 0.019, - E = 0.3, - L = 0.744, - A = 0, - ), - shortDesc = u"""Platts' fragment 8 fused aromatic""", - longDesc = -u""" - -""" -) - -entry( - index = 9, - label = "Ct", - group = -""" -1 * Ct 0 - -""", - solute = SoluteData( - S = 0.034, - B = 0.028, - E = 0.04, - L = 0.332, - A = 0, - ), - shortDesc = u"""Platts' fragment 9 sp""", - longDesc = -u""" - -""" +5 R!H 0 {1,S} + +""", + solute = SoluteData( + S = 0.071, + B = 0.037, + E = 0.187, + L = 0.443, + A = 0 + ), + shortDesc = u"""Platts fragment 4 sp3 >C<""", longDesc = +u""" + +""" +) + +entry( + index = 5, + label = "CdsH2", + group = +""" +1 * {Cd,CO} 0 {2,S} {3,S} {4,D} +2 H 0 {1,S} +3 H 0 {1,S} +4 R!H 0 {1,D} + +""", + solute = SoluteData( + S = -0.085, + B = 0.019, + E = -0.045, + L = 0.244, + A = 0 + ), + shortDesc = u"""Platts' fragment 5 sp2 =CH2""", + longDesc = +u""" + +""" +) + +entry( + index = 6, + label = "CdsH", + group = +""" +1 * {Cd,CO} 0 {2,S} {3,S} {4,D} +2 H 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,D} + +""", + solute = SoluteData( + S = 0.05, + B = 0.011, + E = 0.068, + L = 0.469, + A = 0, + ), + shortDesc = u"""Platts' fragment 6 sp2 =CH-""", + longDesc = +u""" + +""" +) + +entry( + index = 7, + label = "Cds-noH", + group = +""" +1 * {Cd,CO,Cb} 0 {2,S} {3,S} {4,D} +2 R!H 0 {1,S} +3 R!H 0 {1,S} +4 R!H 0 {1,D} + +""", + solute = SoluteData( + S = 0.101, + B = 0, + E = 0.18, + L = 0.624, + A = 0, + ), + shortDesc = u"""Platts' fragment 7 sp2 =C<""", + longDesc = +u""" + +""" +) + +entry( + index = 8, + label = "Cbf", + group = +""" +1 * Cbf 0 + +""", + solute = SoluteData( + S = 0.121, + B = 0.019, + E = 0.3, + L = 0.744, + A = 0, + ), + shortDesc = u"""Platts' fragment 8 fused aromatic""", + longDesc = +u""" + +""" +) + +entry( + index = 9, + label = "Ct", + group = +""" +1 * Ct 0 + +""", + solute = SoluteData( + S = 0.034, + B = 0.028, + E = 0.04, + L = 0.332, + A = 0, + ), + shortDesc = u"""Platts' fragment 9 sp""", + longDesc = +u""" + +""" ) entry( @@ -323,10 +323,10 @@ label = "Cb-noH", group = """ -1 * Cb 0 (2,B) (3,B) (4,B) -2 R!H 0 (1,B) -3 R!H 0 (1,B) -4 R!H 0 (1,B) +1 * Cb 0 {2,B} {3,B} {4,B} +2 R!H 0 {1,B} +3 R!H 0 {1,B} +4 R!H 0 {1,B} """, solute = SoluteData( @@ -348,10 +348,10 @@ label = "Cb-H", group = """ -1 * Cb 0 (2,B) (3,B) (4,S) -2 R!H 0 (1,B) -3 R!H 0 (1,B) -4 H 0 (1,S) +1 * Cb 0 {2,B} {3,B} {4,S} +2 R!H 0 {1,B} +3 R!H 0 {1,B} +4 H 0 {1,S} """, solute = SoluteData( @@ -373,10 +373,10 @@ label = "Cb-noHnoRing", group = """ -1 * Cb 0 (2,B) (3,B) (4,S) -2 R!H 0 (1,B) -3 R!H 0 (1,B) -4 R!H 0 (1,S) +1 * Cb 0 {2,B} {3,B} {4,S} +2 R!H 0 {1,B} +3 R!H 0 {1,B} +4 R!H 0 {1,S} """, solute = SoluteData( @@ -423,136 +423,136 @@ u""" """ -) - - -entry( - index = 26, - label = "OssH", - group = -""" -1 * Os 0 {2,S} -2 H 0 {1,S} - -""", - solute = SoluteData( - S = 0.247, - B = 0.307, - E = 0.061, - L = 0.672, - A = 0 - ), - shortDesc = u"""Platts fragment 26 -OH""", - longDesc = -u""" - -""" -) - -entry( - index = 27, - label = "Oss-noncyclic", - group = -""" -1 * Os 0 {2,S} {3,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} - -""", - solute = SoluteData( - S = 0.185, - B = 0.211, - E = 0.014, - L = 0.360, - A = 0 - ), - shortDesc = u"""Platts fragment 27 noncyclic -O-""", - longDesc = -u""" - -""" -) - -entry( - index = 30, - label = "Od", - group = -""" -1 * Od 0 - -""", - solute = SoluteData( - S = 0.370, - B = 0.334, - E = -0.041, - L = 0.495, - A = 0 - ), - shortDesc = u"""Platts fragment 30 sp2 =O""", - longDesc = -u""" - -""" -) - -entry( - index = 75, - label = "Cdd", - group = -""" -1 * Cdd 0 - -""", - solute = SoluteData( - S = 0.101, - B = 0, - E = 0.18, - L = 0.624, - A = 0, - ), - shortDesc = u"""Platts' fragment 7 nonfused aromatic =C<""", - longDesc = -u""" - -""" -) - - -tree( -""" -L0: R - -L1: C - - L2: Cbf // fused aromatic - - L2: Css // sp3 - L3: CssH3 - L3: CssH2 - L3: CssH - L3: Css-noH - - L2: Cds // sp2 +) + + +entry( + index = 26, + label = "OssH", + group = +""" +1 * Os 0 {2,S} +2 H 0 {1,S} + +""", + solute = SoluteData( + S = 0.247, + B = 0.307, + E = 0.061, + L = 0.672, + A = 0 + ), + shortDesc = u"""Platts fragment 26 -OH""", + longDesc = +u""" + +""" +) + +entry( + index = 27, + label = "Oss-noncyclic", + group = +""" +1 * Os 0 {2,S} {3,S} +2 R!H 0 {1,S} +3 R!H 0 {1,S} + +""", + solute = SoluteData( + S = 0.185, + B = 0.211, + E = 0.014, + L = 0.360, + A = 0 + ), + shortDesc = u"""Platts fragment 27 noncyclic -O-""", + longDesc = +u""" + +""" +) + +entry( + index = 30, + label = "Od", + group = +""" +1 * Od 0 + +""", + solute = SoluteData( + S = 0.370, + B = 0.334, + E = -0.041, + L = 0.495, + A = 0 + ), + shortDesc = u"""Platts fragment 30 sp2 =O""", + longDesc = +u""" + +""" +) + +entry( + index = 75, + label = "Cdd", + group = +""" +1 * Cdd 0 + +""", + solute = SoluteData( + S = 0.101, + B = 0, + E = 0.18, + L = 0.624, + A = 0, + ), + shortDesc = u"""Platts' fragment 7 nonfused aromatic =C<""", + longDesc = +u""" + +""" +) + + +tree( +""" +L0: R + +L1: C + + L2: Cbf // fused aromatic + + L2: Css // sp3 + L3: CssH3 + L3: CssH2 + L3: CssH + L3: Css-noH + + L2: Cds // sp2 L3: CdsH2 - L3: CdsH - L3: Cds-noH - - L2: Ct // sp - + L3: CdsH + L3: Cds-noH + + L2: Ct // sp + L2: Cdd // sp2 nonfused aromatic L2: Cb L3: Cb-noH L3: Cb-H L3: Cb-noHnoRing - - -L1: O - - L2: Oss - L3: OssH // Hydroxyl group - L3: Oss-noncyclic - - L2: Od // sp2 -""" + + +L1: O + + L2: Oss + L3: OssH // Hydroxyl group + L3: Oss-noncyclic + + L2: Od // sp2 +""" ) \ No newline at end of file diff --git a/input/statmech/depository/depository.py b/input/statmech/depository/depository.py index f4dad4ca30..183349a920 100644 --- a/input/statmech/depository/depository.py +++ b/input/statmech/depository/depository.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/statmech/groups/groups.py b/input/statmech/groups/groups.py index 7e69f20ec1..e01acc349f 100644 --- a/input/statmech/groups/groups.py +++ b/input/statmech/groups/groups.py @@ -6,12 +6,10 @@ longDesc = u""" """ -recommended = True - entry( index = -1, label = "R!H", - group = "OR{R!Hx0, R!Hx1, R!Hx2}", + group = "OR{R!Hx0, R!Hx1, R!Hx2, R!Hx3}", statmech = None, shortDesc = u"""""", longDesc = @@ -19,9 +17,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38,9 +33,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -64,9 +56,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -89,9 +78,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -112,9 +98,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -138,9 +121,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -164,9 +144,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -187,9 +164,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -209,9 +183,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -234,9 +205,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -256,9 +224,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -280,9 +245,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -304,9 +266,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -328,9 +287,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -351,9 +307,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -370,9 +323,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -395,9 +345,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -419,9 +366,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -435,9 +379,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -459,9 +400,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -482,9 +420,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -504,9 +439,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -526,9 +458,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -545,9 +474,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -561,9 +487,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -577,9 +500,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -593,9 +513,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -612,9 +529,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -635,9 +549,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -656,9 +567,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -681,9 +589,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -703,9 +608,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -726,9 +628,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -745,9 +644,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -761,9 +657,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -780,9 +673,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -799,9 +689,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -818,9 +705,22 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = -1, + label = "R!Hx3", + group = +""" +1 * R!H {3D,3Q} +""", + statmech = None, + shortDesc = u"""""", + longDesc = +u""" + + +""", ) entry( @@ -841,9 +741,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -864,9 +761,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -887,9 +781,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -909,9 +800,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -931,9 +819,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -953,9 +838,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -974,9 +856,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -995,9 +874,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1018,9 +894,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1041,9 +914,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1064,9 +934,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1087,9 +954,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1110,9 +974,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1133,9 +994,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1155,9 +1013,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1177,9 +1032,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1199,9 +1051,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1220,9 +1069,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1241,9 +1087,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1262,9 +1105,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1283,9 +1123,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1304,9 +1141,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1325,9 +1159,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1346,9 +1177,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1367,9 +1195,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1388,9 +1213,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1410,9 +1232,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1432,9 +1251,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1454,9 +1270,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1476,9 +1289,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1498,9 +1308,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1520,9 +1327,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1542,9 +1346,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1564,9 +1365,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1586,9 +1384,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1607,9 +1402,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1628,9 +1420,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1649,9 +1438,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1670,9 +1456,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - 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], ) entry( @@ -4307,9 +3730,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4327,9 +3747,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4347,9 +3764,6 @@ """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) @@ -4385,9 +3799,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4414,9 +3825,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4438,9 +3846,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4463,9 +3868,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4487,9 +3889,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4512,9 +3911,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4536,9 +3932,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4561,9 +3954,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4587,9 +3977,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4612,9 +3999,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4634,9 +4018,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4657,9 +4038,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4679,9 +4057,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4700,9 +4075,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4722,9 +4094,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4745,9 +4114,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4766,9 +4132,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4787,9 +4150,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4808,9 +4168,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4830,9 +4187,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4851,9 +4205,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4872,9 +4223,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4893,9 +4241,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4917,9 +4262,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4938,9 +4280,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4964,9 +4303,6 @@ """, - history = [ - (""), - ], ) entry( @@ -4986,9 +4322,6 @@ """, - history = [ - (""), - ], ) entry( @@ -5008,9 +4341,6 @@ """, - history = [ - (""), - ], ) entry( @@ -5030,9 +4360,6 @@ """, - history = [ - (""), - ], ) entry( @@ -5056,9 +4383,6 @@ """, - history = [ - (""), - ], ) entry( @@ -5078,9 +4402,6 @@ """, - history = [ - (""), - ], ) tree( diff --git a/input/thermo/depository/radical.py b/input/thermo/depository/radical.py index f4ee9556d9..39ce96d244 100644 --- a/input/thermo/depository/radical.py +++ b/input/thermo/depository/radical.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/thermo/depository/stable.py b/input/thermo/depository/stable.py index d49afb0fa3..7e9966bb95 100644 --- a/input/thermo/depository/stable.py +++ b/input/thermo/depository/stable.py @@ -6,5 +6,3 @@ longDesc = u""" """ -recommended = False - diff --git a/input/thermo/groups/gauche.py b/input/thermo/groups/gauche.py index 3dc4a22d9c..95a53b3351 100644 --- a/input/thermo/groups/gauche.py +++ b/input/thermo/groups/gauche.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 0, label = "CsOsCd", @@ -26,9 +24,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -49,9 +44,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -76,9 +68,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -106,9 +95,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -136,9 +122,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -166,9 +149,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -193,9 +173,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -226,9 +203,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -259,9 +233,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -292,9 +263,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -325,9 +293,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -358,9 +323,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -391,9 +353,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -424,9 +383,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -457,9 +413,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -490,9 +443,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -517,9 +467,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -553,9 +500,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -589,9 +533,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -625,9 +566,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -661,9 +599,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -697,9 +632,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -733,9 +665,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -769,9 +698,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -805,9 +731,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -841,9 +764,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -877,9 +797,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -913,9 +830,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -949,9 +863,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -985,9 +896,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1021,9 +929,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1057,9 +962,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1093,9 +995,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1129,9 +1028,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1165,9 +1061,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1201,9 +1094,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1228,9 +1118,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1267,9 +1154,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1306,9 +1190,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1345,9 +1226,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1384,9 +1262,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1423,9 +1298,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1462,9 +1334,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1501,9 +1370,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1540,9 +1406,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1579,9 +1442,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1618,9 +1478,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1657,9 +1514,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1696,9 +1550,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1735,9 +1586,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1774,9 +1622,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1813,9 +1658,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1852,9 +1694,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1891,9 +1730,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1930,9 +1766,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1969,9 +1802,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2008,9 +1838,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2047,9 +1874,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2086,9 +1910,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2125,9 +1946,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2164,9 +1982,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2203,9 +2018,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2242,9 +2054,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2281,9 +2090,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2320,9 +2126,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2359,9 +2162,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2398,9 +2198,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2437,9 +2234,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2476,9 +2270,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2515,9 +2306,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2554,9 +2342,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2577,9 +2362,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2602,9 +2384,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2630,9 +2409,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2658,9 +2434,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2686,9 +2459,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2711,9 +2481,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2742,9 +2509,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2773,9 +2537,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2804,9 +2565,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2835,9 +2593,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2866,9 +2621,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2897,9 +2649,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2928,9 +2677,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2959,9 +2705,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2990,9 +2733,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3016,9 +2756,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3048,9 +2785,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3080,9 +2814,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3112,9 +2843,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3144,9 +2872,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3176,9 +2901,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3208,9 +2930,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3240,9 +2959,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3272,9 +2988,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3304,9 +3017,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index bedd974fe0..12d879de20 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = -1, label = "R", @@ -21,9 +19,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -39,9 +34,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -57,9 +49,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83,9 +72,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -109,9 +95,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -135,9 +118,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -153,9 +133,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -177,9 +154,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -201,9 +175,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -220,14 +191,11 @@ H298 = (5.83,'kcal/mol'), S298 = (-7.94,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -244,9 +212,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -268,9 +233,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -287,9 +249,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -311,9 +270,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -330,9 +286,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -355,9 +308,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -375,9 +325,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -396,9 +343,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -417,9 +361,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -438,9 +379,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -458,14 +396,11 @@ H298 = (5.83,'kcal/mol'), S298 = (-7.94,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -487,9 +422,28 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 1839, + label = "Cb-(CtN3t)", + group = +""" +1 * Cb 0 {2,S} +2 Ct 0 {1,S} {3,T} +3 N3t 0 {2,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.8,11.2,12.3,13.1,14.2,14.9,16.65],'cal/(mol*K)'), + H298 = (35.8,'kcal/mol'), + S298 = (20.5,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -511,9 +465,29 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 1821, + label = "Cb-CbCbN3s", + group = +""" +1 * Cb 0 {2,B} {3,B} {4,S} +2 Cb 0 {1,B} +3 Cb 0 {1,B} +4 N3s 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.95,5.21,5.94,6.32,6.53,6.56,6.635],'cal/(mol*K)'), + H298 = (-0.5,'kcal/mol'), + S298 = (-9.69,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -529,9 +503,45 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 1849, + label = "Ct-CtN3s", + group = +""" +1 * Ct 0 {2,T} {3,S} +2 Ct 0 {1,T} +3 N3s 0 {1,S} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1853, + label = "Ct-N3tN3s", + group = +""" +1 * Ct 0 {2,T} {3,S} +2 N3t 0 {1,T} +3 N3s 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -554,9 +564,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -579,9 +586,28 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 1852, + label = "Ct-N3tOs", + group = +""" +1 * Ct 0 {2,T} {3,S} +2 N3t 0 {1,T} +3 Os 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -599,14 +625,77 @@ H298 = (27.63,'kcal/mol'), S298 = (6.32,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + longDesc = +u""" + +""", +) + +entry( + index = 1942, + label = "Ct-N3tC", + group = +""" +1 * Ct 0 {2,T} {3,S} +2 N3t 0 {1,T} +3 C 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1850, + label = "Ct-N3tCs", + group = +""" +1 * Ct 0 {2,T} {3,S} +2 N3t 0 {1,T} +3 Cs 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1851, + label = "Ct-N3tCd", + group = +""" +1 * Ct 0 {2,T} {3,S} +2 N3t 0 {1,T} +3 Cd 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -624,9 +713,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -649,9 +735,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -669,9 +752,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -689,9 +769,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -709,9 +786,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -735,9 +809,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -756,9 +827,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -778,9 +846,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -800,9 +865,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -822,9 +884,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -843,14 +902,11 @@ H298 = (27.63,'kcal/mol'), S298 = (6.32,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -873,9 +929,29 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 1840, + label = "Ct-Ct(CtN3t)", + group = +""" +1 * Ct 0 {2,T} {3,S} +2 Ct 0 {1,T} +3 Ct 0 {1,S} {4,T} +4 N3t 0 {3,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.3,11.3,12.1,12.7,13.6,14.3,15.3],'cal/(mol*K)'), + H298 = (63.8,'kcal/mol'), + S298 = (35.4,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -898,9 +974,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -916,9 +989,28 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 1854, + label = "Cdd-N3dCd", + group = +""" +1 * Cdd 0 {2,D} {3,D} +2 N3d 0 {1,D} +3 Cd 0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.5,5.1,5.6,6,6.5,6.9,7.4],'cal/(mol*K)','+|-',[1.1,1.1,1.1,1.1,1.1,1.1,1.1]), + H298 = (25.9,'kcal/mol','+|-',1.5), + S298 = (19.7,'cal/(mol*K)','+|-',1.4), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -941,9 +1033,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -961,14 +1050,11 @@ H298 = (24.5,'kcal/mol'), S298 = (58.24,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -986,9 +1072,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1011,9 +1094,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1031,9 +1111,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1052,9 +1129,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1073,9 +1147,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1093,14 +1164,11 @@ H298 = (40.33,'kcal/mol'), S298 = (34.24,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1118,9 +1186,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1138,9 +1203,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1159,9 +1221,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1180,9 +1239,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1200,9 +1256,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1220,9 +1273,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1242,9 +1292,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1264,9 +1311,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1286,9 +1330,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1308,9 +1349,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1330,9 +1368,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1350,9 +1385,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1371,9 +1403,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1392,9 +1421,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1413,9 +1439,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1438,9 +1461,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1456,9 +1476,121 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 1823, + label = "Cds-OdN3sH", + group = +""" +1 * {Cd,CO} 0 {2,D} {3,S} {4,S} +2 Od 0 {1,D} +3 N3s 0 {1,S} +4 H 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.03,7.87,8.82,9.68,11.16,12.2,14.8],'cal/(mol*K)'), + H298 = (-29.6,'kcal/mol'), + S298 = (34.93,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1824, + label = "Cds-OdN3sCs", + group = +""" +1 * {Cd,CO} 0 {2,D} {3,S} {4,S} +2 Od 0 {1,D} +3 N3s 0 {1,S} +4 Cs 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.37,6.17,7.07,7.66,9.62,11.19,15.115],'cal/(mol*K)'), + H298 = (-32.8,'kcal/mol'), + S298 = (16.2,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1855, + label = "Cd-N3dCsCs", + group = +""" +1 * Cd 0 {2,D} {3,S} {4,S} +2 N3d 0 {1,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.5,4.2,5,5.6,6.6,7.2,7.9],'cal/(mol*K)','+|-',[0.9,0.9,0.9,0.9,0.9,0.9,0.9]), + H298 = (5.7,'kcal/mol','+|-',1.2), + S298 = (2,'cal/(mol*K)','+|-',1.1), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1856, + label = "Cd-N3dCsH", + group = +""" +1 * Cd 0 {2,D} {3,S} {4,S} +2 N3d 0 {1,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.5,6.3,7.2,8,9.3,10.2,11.6],'cal/(mol*K)','+|-',[0.9,0.9,0.9,0.9,0.9,0.9,0.9]), + H298 = (3.3,'kcal/mol','+|-',1.3), + S298 = (21.2,'cal/(mol*K)','+|-',1.2), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1857, + label = "Cd-N3dHH", + group = +""" +1 * Cd 0 {2,D} {3,S} {4,S} +2 N3d 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.2,7.4,8.7,9.8,11.5,12.9,15],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (4.4,'kcal/mol','+|-',1.4), + S298 = (40.8,'cal/(mol*K)','+|-',1.3), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -1482,9 +1614,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1508,9 +1637,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1534,9 +1660,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1560,9 +1683,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1586,9 +1706,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1607,14 +1724,11 @@ H298 = (27.71,'kcal/mol'), S298 = (56.51,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1633,14 +1747,11 @@ H298 = (21.55,'kcal/mol'), S298 = (34.41,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1664,9 +1775,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1685,9 +1793,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1706,9 +1811,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1732,9 +1834,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1753,9 +1852,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1779,9 +1875,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1800,9 +1893,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1827,9 +1917,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1849,9 +1936,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1872,9 +1956,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1895,9 +1976,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1916,9 +1994,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1937,9 +2012,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1958,9 +2030,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1979,14 +2048,11 @@ H298 = (27.32,'kcal/mol'), S298 = (37.56,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2005,14 +2071,11 @@ H298 = (24.05,'kcal/mol'), S298 = (34.35,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2031,9 +2094,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2053,9 +2113,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2075,9 +2132,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2098,9 +2152,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2121,9 +2172,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2143,14 +2191,11 @@ H298 = (26.96,'kcal/mol'), S298 = (35.65,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2169,14 +2214,11 @@ H298 = (30.83,'kcal/mol'), S298 = (37.16,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2195,14 +2237,11 @@ H298 = (24.71,'kcal/mol'), S298 = (34.15,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2221,9 +2260,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2247,9 +2283,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2268,9 +2301,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2294,9 +2324,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2315,9 +2342,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2342,9 +2366,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2364,9 +2385,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2387,9 +2405,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2410,9 +2425,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2431,9 +2443,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2457,9 +2466,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2478,9 +2484,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2499,14 +2502,11 @@ H298 = (21.35,'kcal/mol'), S298 = (14.52,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2525,9 +2525,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2546,9 +2543,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2568,9 +2562,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2590,9 +2581,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2613,9 +2601,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2636,9 +2621,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2658,9 +2640,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2679,9 +2658,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2700,9 +2676,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2721,9 +2694,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2747,9 +2717,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2768,9 +2735,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2794,9 +2758,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2815,9 +2776,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2842,9 +2800,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2864,9 +2819,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2887,9 +2839,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2910,9 +2859,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2931,9 +2877,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2952,9 +2895,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2973,9 +2913,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2995,9 +2932,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3017,9 +2951,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3040,9 +2971,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3063,9 +2991,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3084,9 +3009,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3112,9 +3034,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3135,9 +3054,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3159,9 +3075,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3183,9 +3096,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3206,9 +3116,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3231,9 +3138,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3256,9 +3160,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3281,9 +3182,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3302,9 +3200,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3323,9 +3218,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3344,9 +3236,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3365,9 +3254,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3387,9 +3273,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3409,9 +3292,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3432,9 +3312,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3455,9 +3332,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3476,9 +3350,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3497,9 +3368,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3518,9 +3386,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3539,9 +3404,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3560,9 +3422,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3582,9 +3441,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3604,9 +3460,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3627,9 +3480,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3650,9 +3500,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3671,9 +3518,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3692,9 +3536,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3713,9 +3554,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3734,14 +3572,11 @@ H298 = (27.2,'kcal/mol'), S298 = (18,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3760,14 +3595,11 @@ H298 = (26.19,'kcal/mol'), S298 = (13.44,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3786,9 +3618,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3808,9 +3637,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3830,9 +3656,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3853,9 +3676,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3876,9 +3696,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3898,14 +3715,11 @@ H298 = (27.48,'kcal/mol'), S298 = (16.58,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3924,9 +3738,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3945,9 +3756,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3968,9 +3776,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3991,9 +3796,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4015,9 +3817,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4039,9 +3838,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4062,9 +3858,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4087,9 +3880,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4112,9 +3902,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4137,9 +3924,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4159,9 +3943,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4182,9 +3963,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4205,9 +3983,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4229,9 +4004,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4253,9 +4025,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4276,9 +4045,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4297,14 +4063,11 @@ H298 = (30.12,'kcal/mol'), S298 = (17.46,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4323,9 +4086,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4344,9 +4104,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4366,9 +4123,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4388,9 +4142,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4411,9 +4162,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4434,9 +4182,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4456,9 +4201,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4477,9 +4219,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4498,14 +4237,11 @@ H298 = (26.6,'kcal/mol'), S298 = (14.55,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4524,9 +4260,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4545,9 +4278,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4567,9 +4297,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4589,9 +4316,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4612,9 +4336,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4635,9 +4356,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4657,9 +4375,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4678,9 +4393,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4699,9 +4411,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4725,9 +4434,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4746,9 +4452,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4772,9 +4475,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4793,9 +4493,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4820,9 +4517,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4842,9 +4536,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4864,9 +4555,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4885,9 +4573,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4911,9 +4596,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4932,9 +4614,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4959,9 +4638,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4981,9 +4657,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5002,9 +4675,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5023,14 +4693,11 @@ H298 = (8.87,'kcal/mol'), S298 = (7.87,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5049,9 +4716,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5071,9 +4735,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5093,9 +4754,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5114,9 +4772,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5135,9 +4790,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5156,9 +4808,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5183,9 +4832,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5205,9 +4851,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5226,9 +4869,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5247,9 +4887,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5268,9 +4905,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5290,9 +4924,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5312,9 +4943,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5333,9 +4961,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5359,9 +4984,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5380,9 +5002,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5406,9 +5025,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5427,9 +5043,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5454,9 +5067,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5476,9 +5086,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5499,9 +5106,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5522,9 +5126,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5545,9 +5146,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5567,14 +5165,11 @@ H298 = (8.87,'kcal/mol'), S298 = (7.87,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5598,9 +5193,30 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 1836, + label = "Cds-CdsH(CtN3t)", + group = +""" +1 * Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} +3 H 0 {1,S} +4 Ct 0 {1,S} {5,T} +5 N3t 0 {4,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.3,12,13.4,14.6,16.3,17.5,19.4],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (38.5,'kcal/mol','+|-',1.3), + S298 = (37.6,'cal/(mol*K)','+|-',1.2), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -5624,9 +5240,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5645,9 +5258,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5672,9 +5282,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5694,9 +5301,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5716,9 +5320,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5737,9 +5338,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5759,9 +5357,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5781,9 +5376,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5804,9 +5396,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5827,9 +5416,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5856,9 +5442,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5880,9 +5463,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5902,9 +5482,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5925,9 +5502,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5948,9 +5522,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5972,9 +5543,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5996,9 +5564,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6018,9 +5583,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6040,9 +5602,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6063,9 +5622,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6086,9 +5642,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6110,9 +5663,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6134,9 +5684,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6158,9 +5705,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6181,9 +5725,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6204,9 +5745,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6225,9 +5763,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6247,9 +5782,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6269,9 +5801,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6291,9 +5820,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6312,9 +5838,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6334,9 +5857,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6356,9 +5876,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6378,9 +5895,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6399,9 +5913,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6425,9 +5936,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6446,9 +5954,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6472,9 +5977,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6493,9 +5995,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6520,9 +6019,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6542,9 +6038,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6565,9 +6058,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6588,9 +6078,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6609,9 +6096,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6635,9 +6119,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6656,9 +6137,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6683,9 +6161,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6705,9 +6180,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6726,9 +6198,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6748,9 +6217,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6770,9 +6236,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6793,9 +6256,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6816,9 +6276,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6845,9 +6302,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6869,9 +6323,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6891,9 +6342,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6914,9 +6362,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6937,9 +6382,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6961,9 +6403,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6985,9 +6424,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7006,9 +6442,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7028,9 +6461,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7050,9 +6480,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7071,9 +6498,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7093,9 +6517,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7115,9 +6536,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7136,9 +6554,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7157,14 +6572,11 @@ H298 = (10.63,'kcal/mol'), S298 = (-12.76,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7183,9 +6595,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7204,9 +6613,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7226,9 +6632,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7248,9 +6651,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7271,9 +6671,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7294,9 +6691,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7316,9 +6710,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7337,9 +6728,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7358,9 +6746,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7379,9 +6764,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7401,9 +6783,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7423,9 +6802,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7444,9 +6820,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7466,9 +6839,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7489,9 +6859,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7512,9 +6879,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7536,9 +6900,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7560,9 +6921,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7582,9 +6940,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7605,9 +6960,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7628,9 +6980,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7652,9 +7001,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7676,9 +7022,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7699,9 +7042,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7720,9 +7060,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7742,9 +7079,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7764,9 +7098,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7785,9 +7116,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7807,9 +7135,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7829,9 +7154,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7850,9 +7172,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7876,9 +7195,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7897,9 +7213,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7923,9 +7236,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7944,9 +7254,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7971,9 +7278,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -7993,9 +7297,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8016,9 +7317,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8039,9 +7337,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8062,9 +7357,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8084,14 +7376,11 @@ H298 = (10.34,'kcal/mol'), S298 = (-11.67,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8110,9 +7399,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8131,9 +7417,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8152,9 +7435,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8179,9 +7459,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8201,9 +7478,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8224,9 +7498,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8247,9 +7518,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8268,9 +7536,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8296,9 +7561,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8319,9 +7581,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8343,9 +7602,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8367,9 +7623,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8391,9 +7644,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8414,9 +7664,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8439,9 +7686,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8464,9 +7708,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8489,9 +7730,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8514,9 +7752,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8539,9 +7774,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8561,9 +7793,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8584,9 +7813,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8607,9 +7833,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8631,9 +7854,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8655,9 +7875,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8678,9 +7895,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8704,9 +7918,32 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 1858, + label = "Cd-CdCs(CtN3t)", + group = +""" +1 * Cd 0 {2,D} {5,S} {6,S} +2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} +5 Cs 0 {1,S} +6 Ct 0 {1,S} {7,T} +7 N3t 0 {6,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.2,10.6,11.7,12.5,13.8,14.7,15.9],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (40.2,'kcal/mol','+|-',1.3), + S298 = (17.9,'cal/(mol*K)','+|-',1.2), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -8725,9 +7962,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8746,9 +7980,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8767,9 +7998,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8794,9 +8022,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8816,9 +8041,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8839,9 +8061,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8862,9 +8081,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8885,9 +8101,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8907,9 +8120,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8933,9 +8143,31 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 1837, + label = "Cds-Cd(CtN3t)(CtN3t)", + group = +""" +1 * Cd 0 {2,S} {4,S} {6,D} +2 Ct 0 {1,S} {3,T} +3 N3t 0 {2,T} +4 Ct 0 {1,S} {5,T} +5 N3t 0 {4,T} +6 Cd 0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (84.1,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -8959,9 +8191,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -8980,9 +8209,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9001,9 +8227,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9022,9 +8245,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9049,9 +8269,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9071,9 +8288,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9094,9 +8308,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9117,9 +8328,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9140,9 +8348,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9162,9 +8367,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9188,9 +8390,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9214,9 +8413,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9235,9 +8431,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9262,9 +8455,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9284,9 +8474,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9306,9 +8493,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9327,9 +8511,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9349,9 +8530,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9371,9 +8549,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9394,9 +8569,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9417,9 +8589,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9446,9 +8615,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9470,9 +8636,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9492,9 +8655,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9515,9 +8675,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9538,9 +8695,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9562,9 +8716,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9586,9 +8737,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9608,9 +8756,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9631,9 +8776,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9654,9 +8796,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9678,9 +8817,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9702,9 +8838,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9726,9 +8859,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9749,9 +8879,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9770,9 +8897,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9792,9 +8916,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9814,9 +8935,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9837,9 +8955,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9860,9 +8975,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9884,9 +8996,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9908,9 +9017,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9930,9 +9036,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9954,9 +9057,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -9978,9 +9078,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10003,9 +9100,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10028,9 +9122,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10052,9 +9143,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10078,9 +9166,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10104,9 +9189,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10130,9 +9212,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10152,9 +9231,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10174,9 +9250,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10197,9 +9270,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10220,9 +9290,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10244,9 +9311,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10268,9 +9332,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10290,9 +9351,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10314,9 +9372,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10338,9 +9393,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10363,9 +9415,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10388,9 +9437,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10412,9 +9458,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10438,9 +9481,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10464,9 +9504,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10490,9 +9527,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10512,9 +9546,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10536,9 +9567,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10560,9 +9588,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10585,9 +9610,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10610,9 +9632,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10635,9 +9654,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10659,9 +9675,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10685,9 +9698,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10711,9 +9721,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10737,9 +9744,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10763,9 +9767,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10789,9 +9790,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10812,9 +9810,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10836,9 +9831,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10860,9 +9852,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10885,9 +9874,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10910,9 +9896,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10933,9 +9916,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10957,9 +9937,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -10981,9 +9958,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11006,9 +9980,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11031,9 +10002,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11055,9 +10023,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11079,9 +10044,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11100,9 +10062,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11122,9 +10081,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11144,9 +10100,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11166,9 +10119,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11187,9 +10137,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11209,9 +10156,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11231,9 +10175,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11254,9 +10195,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11277,9 +10215,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11301,9 +10236,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11325,9 +10257,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11347,9 +10276,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11370,9 +10296,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11393,9 +10316,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11417,9 +10337,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11441,9 +10358,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11463,9 +10377,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11486,9 +10397,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11509,9 +10417,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11533,9 +10438,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11557,9 +10459,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11581,9 +10480,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11604,9 +10500,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11625,9 +10518,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11647,9 +10537,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11669,9 +10556,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11691,9 +10575,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11712,9 +10593,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11734,9 +10612,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11756,9 +10631,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11778,9 +10650,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11799,9 +10668,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11821,9 +10687,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11843,9 +10706,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11866,9 +10726,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11889,9 +10746,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11913,9 +10767,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11937,9 +10788,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11959,9 +10807,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -11982,9 +10827,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12005,9 +10847,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12029,9 +10868,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12053,9 +10889,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12075,9 +10908,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12098,9 +10928,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12121,9 +10948,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12145,9 +10969,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12169,9 +10990,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12193,9 +11011,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12216,9 +11031,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12237,9 +11049,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12259,9 +11068,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12281,9 +11087,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12303,9 +11106,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12324,9 +11124,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12346,9 +11143,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12368,9 +11162,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -12390,1161 +11181,1149 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 329, - label = "Cs", + index = 1923, + label = "Cds-CNH", group = """ -1 * Cs 0 +1 * Cd 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 N 0 {1,S} +4 H 0 {1,S} """, - thermo = u'Cs-CsCsCsCs', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 330, - label = "Cs-HHHH", + index = 1860, + label = "Cd-CdHN3s", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cd 0 {2,D} {5,S} {6,S} +2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} +5 H 0 {1,S} +6 N3s 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.43,9.84,11.14,12.41,15,17.25,20.63],'cal/(mol*K)','+|-',[0.06,0.06,0.06,0.06,0.06,0.06,0.06]), - H298 = (-17.9,'kcal/mol','+|-',0.1), - S298 = (49.41,'cal/(mol*K)','+|-',0.05), + Cpdata = ([4.7,6,7,7.7,8.8,9.5,10.6],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (2.2,'kcal/mol','+|-',1.4), + S298 = (7.1,'cal/(mol*K)','+|-',1.3), ), - shortDesc = u"""CHEMKIN DATABASE S(group) = S(CH4) + Rln(12)""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 331, - label = "Cs-CHHH", + index = 1838, + label = "Cd-CdH(N5dOdOs)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cd 0 {2,D} {5,S} {8,S} +2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} +5 N5d 0 {1,S} {6,D} {7,S} +6 Od 0 {5,D} +7 Os 0 {5,S} +8 H 0 {1,S} """, - thermo = u'Cs-CsHHH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.7,15.4,17.6,19.3,21.7,23.1,25],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (2,'kcal/mol','+|-',1.3), + S298 = (44.3,'cal/(mol*K)','+|-',1.2), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 332, - label = "Cs-CsHHH", + index = 1924, + label = "Cds-CCN", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cd 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 C 0 {1,S} +4 N 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), - H298 = (-10.2,'kcal/mol','+|-',0.12), - S298 = (30.41,'cal/(mol*K)','+|-',0.08), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""Cs-CsHHH BENSON""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 333, - label = "Cs-CdsHHH", + index = 1859, + label = "Cd-CdCsN3s", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cd 0 {2,D} {5,S} {6,S} +2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} +5 Cs 0 {1,S} +6 N3s 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)HHH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.8,5,5.9,6.4,6.9,7.1,7.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (3.5,'kcal/mol','+|-',1.4), + S298 = (-14.1,'cal/(mol*K)','+|-',1.3), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 334, - label = "Cs-(Cds-Od)HHH", + index = 1861, + label = "Cd-CdCs(N5dOdOs)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cd 0 {2,D} {5,S} {8,S} +2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} +5 N5d 0 {1,S} {6,D} {7,S} +6 Od 0 {5,D} +7 Os 0 {5,S} +8 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.04,0.04,0.04,0.04,0.04,0.04,0.04]), - H298 = (-10.08,'kcal/mol','+|-',0.08), - S298 = (30.41,'cal/(mol*K)','+|-',0.04), + Cpdata = ([12.1,14.3,16.1,17.5,19.3,20.3,21.4],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (2.3,'kcal/mol','+|-',1.3), + S298 = (24,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""Cs-COHHH BENSON: Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/Cd/H3)""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 335, - label = "Cs-(Cds-Cd)HHH", + index = 329, + label = "Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 """, - thermo = u'Cs-(Cds-Cds)HHH', + thermo = u'Cs-CsCsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 336, - label = "Cs-(Cds-Cds)HHH", + index = 1919, + label = "Cs-NHHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} +2 N 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.04,0.04,0.04,0.04,0.04,0.04,0.04]), - H298 = (-10.2,'kcal/mol','+|-',0.08), - S298 = (30.41,'cal/(mol*K)','+|-',0.04), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""Cs-CdHHH BENSON (Assigned Cs-CsHHH)""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 337, - label = "Cs-(Cds-Cdd)HHH", + index = 1800, + label = "Cs-N3sHHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} +2 N3s 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)HHH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)'), + H298 = (-10.08,'kcal/mol'), + S298 = (30.41,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 338, - label = "Cs-(Cds-Cdd-Od)HHH", + index = 1920, + label = "Cs-N3dHHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} +2 N3d 0 {1,S} 3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.04,0.04,0.04,0.04,0.04,0.04,0.04]), - H298 = (-10.08,'kcal/mol','+|-',0.08), - S298 = (30.41,'cal/(mol*K)','+|-',0.04), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""{CCO/C/H3} RAMAN & GREEN JPCA 2002, 106, 7937-7949, assigened same value as Cs-CsHHH""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)HHH", + index = 1870, + label = "Cs-(N3dCd)HHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 N3d 0 {1,S} {3,D} +3 {Cd,Cdd} 0 {2,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6,7.7,9.3,10.7,13.1,14.8,17.7],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (-5.7,'kcal/mol','+|-',1.3), + S298 = (30.4,'cal/(mol*K)','+|-',1.2), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 339, - label = "Cs-(Cds-Cdd-Cd)HHH", + index = 1801, + label = "Cs-(N3dN3d)HHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 H 0 {1,S} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 N3d 0 {1,S} {3,D} +3 N3d 0 {2,D} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +6 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)HHH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6,7.8,9.4,10.8,13.1,14.8,17.6],'cal/(mol*K)','+|-',[0.6,0.6,0.6,0.6,0.6,0.6,0.6]), + H298 = (-9,'kcal/mol','+|-',0.8), + S298 = (30.2,'cal/(mol*K)','+|-',0.8), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1176, - label = "Cs-C=SHHH", + index = 1921, + label = "Cs-NCsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 H 0 {1,S} +2 N 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} -6 Sd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.96,7.6,9.13,10.49,12.72,14.46,17.28],'cal/(mol*K)'), - H298 = (-10.25,'kcal/mol'), - S298 = (30.4,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 340, - label = "Cs-CtHHH", + index = 1802, + label = "Cs-N3sCsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 N3s 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), - H298 = (-10.2,'kcal/mol','+|-',0.15), - S298 = (30.41,'cal/(mol*K)','+|-',0.08), + Cpdata = ([5.25,6.9,8.28,9.39,11.09,12.34,14.8],'cal/(mol*K)'), + H298 = (-6.6,'kcal/mol'), + S298 = (9.8,'cal/(mol*K)'), ), - shortDesc = u"""Cs-CtHHH BENSON (Assigned Cs-CsHHH)""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 341, - label = "Cs-CbHHH", + index = 1925, + label = "Cs-N3dCHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 N3d 0 {1,S} +3 C 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-10.2,'kcal/mol','+|-',0.18), - S298 = (30.41,'cal/(mol*K)','+|-',0.14), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""Cs-CbHHH BENSON (Assigned Cs-CsHHH)""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 342, - label = "Cs-OsHHH", + index = 1805, + label = "Cs-(N3dN3d)CsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 N3d 0 {1,S} {3,D} +3 N3d 0 {2,D} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.19,7.84,9.4,10.79,13.03,14.77,17.58],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-10.1,'kcal/mol','+|-',0.2), - S298 = (30.41,'cal/(mol*K)','+|-',0.1), + Cpdata = ([5.3,6.9,8.3,9.4,11.1,12.3,14.2],'cal/(mol*K)','+|-',[0.6,0.6,0.6,0.6,0.6,0.6,0.6]), + H298 = (-5.5,'kcal/mol','+|-',0.8), + S298 = (9.4,'cal/(mol*K)','+|-',0.8), ), - shortDesc = u"""Cs-OHHH BENSON""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 343, - label = "Cs-OsOsHH", + index = 1869, + label = "Cs-(N3dOd)CHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 N3d 0 {1,S} {3,D} +3 Od 0 {2,D} +4 C 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.5,6.95,8.25,9.35,11.07,12.34,12.34],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-15.23,'kcal/mol','+|-',0.2), - S298 = (9.42,'cal/(mol*K)','+|-',0.1), + Cpdata = ([11.8,13.6,15.2,16.7,18.9,20.5,23],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (21.4,'kcal/mol','+|-',1.3), + S298 = (44.3,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""Cs-OOHH PEDLEY Hf, BOZZELLI C/C2/H2 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 344, - label = "Cs-OsOsOsH", + index = 1871, + label = "Cs-(N3dCd)CsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 N3d 0 {1,S} {3,D} +3 Cd 0 {2,D} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.54,6,7.17,8.05,9.31,10.05,10.05],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-21.23,'kcal/mol','+|-',0.2), - S298 = (-12.07,'cal/(mol*K)','+|-',0.1), + Cpdata = ([5.3,7.2,8.7,9.8,11.6,12.8,14.7],'cal/(mol*K)','+|-',[1.2,1.2,1.2,1.2,1.2,1.2,1.2]), + H298 = (-2.9,'kcal/mol','+|-',1.7), + S298 = (8.6,'cal/(mol*K)','+|-',1.6), ), - shortDesc = u"""Cs-OOOH BOZZELLI del C/C2/O - C/C3/O, series !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1451, - label = "Cs-OsSsHH", + index = 1926, + label = "Cs-N5dCsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 Ss 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 N5d 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.55,8.91,8.5,7.79,6.37,5.31,3.93],'cal/(mol*K)'), - H298 = (-9.05,'kcal/mol'), - S298 = (6.82,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 1DHR CAC""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1459, - label = "Cs-OsOsSsH", + index = 1841, + label = "Cs-(N5dOdOs)CsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 Os 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {5,S} {6,S} {7,S} +2 N5d 0 {1,S} {3,D} {4,S} +3 Od 0 {2,D} +4 Os 0 {2,S} +5 Cs 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.29,8.57,9.99,10.79,11.56,11.96,12.58],'cal/(mol*K)'), - H298 = (-18.46,'kcal/mol'), - S298 = (-14.64,'cal/(mol*K)'), + Cpdata = ([12.9,15.8,18.3,20.3,23.3,25.4,28.3],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (-14.8,'kcal/mol','+|-',1.3), + S298 = (48.9,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""CAC calc 1D-HR""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1162, - label = "Cs-SsHHH", + index = 1927, + label = "Cs-NCsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ss 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +2 N 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} 5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.96,7.6,9.13,10.49,12.72,14.46,17.28],'cal/(mol*K)'), - H298 = (-10.25,'kcal/mol'), - S298 = (30.4,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1167, - label = "Cs-SsSsHH", + index = 1803, + label = "Cs-N3sCsCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ss 0 {1,S} -3 Ss 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 N3s 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.37,9.7,10.52,11.13,12.16,13.01,14.43],'cal/(mol*K)'), - H298 = (-6.21,'kcal/mol'), - S298 = (6.14,'cal/(mol*K)'), + Cpdata = ([4.67,6.32,7.64,8.39,9.56,10.23,11.905],'cal/(mol*K)'), + H298 = (-5.2,'kcal/mol'), + S298 = (-11.7,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1201, - label = "Cs-SsSsSsH", + index = 1928, + label = "Cs-N3dCsCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ss 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 N3d 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.84,9.14,10.24,10.73,11.12,11.33,11.57],'cal/(mol*K)'), - H298 = (-2.78,'kcal/mol'), - S298 = (-15.38,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 345, - label = "Cs-CCHH", + index = 1806, + label = "Cs-(N3dN3d)CsCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 N3d 0 {1,S} {3,S} +3 N3d 0 {2,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 H 0 {1,S} """, - thermo = u'Cs-CsCsHH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (-3.3,'kcal/mol'), + S298 = (-11.7,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 346, - label = "Cs-CsCsHH", + index = 1868, + label = "Cs-(N3dOd)CsCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 N3d 0 {1,S} {3,D} +3 Od 0 {2,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.5,6.95,8.25,9.35,11.07,12.34,14.25],'cal/(mol*K)','+|-',[0.04,0.04,0.04,0.04,0.04,0.04,0.04]), - H298 = (-4.93,'kcal/mol','+|-',0.05), - S298 = (9.42,'cal/(mol*K)','+|-',0.13), + Cpdata = ([11.2,12.7,14,15.1,16.8,17.9,19.5],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (23.4,'kcal/mol','+|-',1.3), + S298 = (23.1,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""Cs-CsCsHH BENSON""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 347, - label = "Cs-CdsCsHH", + index = 1929, + label = "Cs-N5dCsCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 N5d 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsHH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 348, - label = "Cs-(Cds-Od)CsHH", + index = 1842, + label = "Cs-(N5dOdOs)CsCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {5,S} {6,S} {7,S} +2 N5d 0 {1,S} {3,D} {4,S} +3 Od 0 {2,D} +4 Os 0 {2,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} +7 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.2,7.7,8.7,9.5,11.1,12.2,14.07],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-5.2,'kcal/mol','+|-',0.16), - S298 = (9.6,'cal/(mol*K)','+|-',0.1), + Cpdata = ([13.6,16.1,18.1,19.6,21.8,23.2,25.1],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (-13.9,'kcal/mol','+|-',1.3), + S298 = (27.5,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""Cs-COCsHH BENSON Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/C/Cd/H2)""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 349, - label = "Cs-(Cds-Cd)CsHH", + index = 1930, + label = "Cs-NCsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} +2 N 0 {1,S} 3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsHH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 350, - label = "Cs-(Cds-Cds)CsHH", + index = 1804, + label = "Cs-N3sCsCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 N3s 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.12,6.86,8.32,9.49,11.22,12.48,14.36],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-4.76,'kcal/mol','+|-',0.16), - S298 = (9.8,'cal/(mol*K)','+|-',0.1), + Cpdata = ([4.35,6.16,7.31,7.91,8.49,8.5,8.525],'cal/(mol*K)'), + H298 = (-3.2,'kcal/mol'), + S298 = (-34.1,'cal/(mol*K)'), ), - shortDesc = u"""Cs-CdCsHH BENSON""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 351, - label = "Cs-(Cds-Cdd)CsHH", + index = 1931, + label = "Cs-N3dCsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} +2 N3d 0 {1,S} 3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsHH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 352, - label = "Cs-(Cds-Cdd-Od)CsHH", + index = 1807, + label = "Cs-(N3dN3d)CsCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 N3d 0 {1,S} {3,S} +3 N3d 0 {2,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.35,6.83,8.25,9.45,11.19,12.46,14.34],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-5.723,'kcal/mol','+|-',0.16), - S298 = (9.37,'cal/(mol*K)','+|-',0.1), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (-1.9,'kcal/mol'), + S298 = (-34.7,'cal/(mol*K)'), ), - shortDesc = u"""{C/C/H2/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)CsHH", + index = 1867, + label = "Cs-(N3dOd)CsCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 N3d 0 {1,S} {3,D} +3 Od 0 {2,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.2,13.3,14,14.5,15.3,15.7,16.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (24.1,'kcal/mol','+|-',1.3), + S298 = (1.2,'cal/(mol*K)','+|-',1.2), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 353, - label = "Cs-(Cds-Cdd-Cd)CsHH", + index = 1932, + label = "Cs-N5dCsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} +2 N5d 0 {1,S} 3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsHH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1177, - label = "Cs-C=SCsHH", + index = 1843, + label = "Cs-(N5dOdOs)CsCsCs", + group = +""" +1 * Cs 0 {2,S} {5,S} {6,S} {7,S} +2 N5d 0 {1,S} {3,D} {4,S} +3 Od 0 {2,D} +4 Os 0 {2,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} +7 Cs 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.5,16,17.8,18.9,20.3,21.1,21.9],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (-12.7,'kcal/mol','+|-',1.3), + S298 = (5.2,'cal/(mol*K)','+|-',1.2), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1933, + label = "Cs-NNCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Sd 0 {2,D} +2 N 0 {1,S} +3 N 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.23,6.82,8.16,9.27,10.96,12.2,14.13],'cal/(mol*K)'), - H298 = (-4.89,'kcal/mol'), - S298 = (9.83,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 354, - label = "Cs-CdsCdsHH", + index = 1934, + label = "Cs-N5dN5dCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 N5d 0 {1,S} +3 N5d 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 355, - label = "Cs-(Cds-Od)(Cds-Od)HH", + index = 1846, + label = "Cs-(N5dOdOs)(N5dOdOs)CsH", + group = +""" +1 * Cs 0 {2,S} {5,S} {8,S} {9,S} +2 N5d 0 {1,S} {3,D} {4,S} +3 Od 0 {2,D} +4 Os 0 {2,S} +5 N5d 0 {1,S} {6,D} {7,S} +6 Od 0 {5,D} +7 Os 0 {5,S} +8 Cs 0 {1,S} +9 H 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (-14.9,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 330, + label = "Cs-HHHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} +2 H 0 {1,S} +3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.03,7.44,9.16,10.49,12.17,13.57,13.57],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-7.6,'kcal/mol','+|-',0.16), - S298 = (5.82,'cal/(mol*K)','+|-',0.1), + Cpdata = ([8.43,9.84,11.14,12.41,15,17.25,20.63],'cal/(mol*K)','+|-',[0.06,0.06,0.06,0.06,0.06,0.06,0.06]), + H298 = (-17.9,'kcal/mol','+|-',0.1), + S298 = (49.41,'cal/(mol*K)','+|-',0.05), ), - shortDesc = u"""Cs-COCOHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = u"""CHEMKIN DATABASE S(group) = S(CH4) + Rln(12)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 356, - label = "Cs-(Cds-Od)(Cds-Cd)HH", + index = 331, + label = "Cs-CHHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} +2 C 0 {1,S} +3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)HH', + thermo = u'Cs-CsHHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 357, - label = "Cs-(Cds-Od)(Cds-Cds)HH", + index = 332, + label = "Cs-CsHHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} +2 Cs 0 {1,S} +3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.75,7.11,8.92,10.32,12.16,13.61,13.61],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-3.8,'kcal/mol','+|-',0.16), - S298 = (6.31,'cal/(mol*K)','+|-',0.1), + Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), + H298 = (-10.2,'kcal/mol','+|-',0.12), + S298 = (30.41,'cal/(mol*K)','+|-',0.08), ), - shortDesc = u"""Cs-COCdHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = u"""Cs-CsHHH BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 358, - label = "Cs-(Cds-Od)(Cds-Cdd)HH", + index = 333, + label = "Cs-CdsHHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 {Cd,CO} 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)HH', + thermo = u'Cs-(Cds-Cds)HHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 359, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)HH", + index = 334, + label = "Cs-(Cds-Od)HHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Od)CsHH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.04,0.04,0.04,0.04,0.04,0.04,0.04]), + H298 = (-10.08,'kcal/mol','+|-',0.08), + S298 = (30.41,'cal/(mol*K)','+|-',0.04), + ), + shortDesc = u"""Cs-COHHH BENSON: Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/Cd/H3)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 360, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)HH", + index = 335, + label = "Cs-(Cds-Cd)HHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)HH', + thermo = u'Cs-(Cds-Cds)HHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 361, - label = "Cs-(Cds-Cd)(Cds-Cd)HH", + index = 1862, + label = "Cs-(CdN3d)HHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {1,S} {6,D} +6 N3d 0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.2,7.8,9.4,10.8,13,14.8,17.6],'cal/(mol*K)'), + H298 = (-10.2,'kcal/mol'), + S298 = (30.4,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 362, - label = "Cs-(Cds-Cds)(Cds-Cds)HH", + index = 336, + label = "Cs-(Cds-Cds)HHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} +3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} 6 Cd 0 {2,D} -7 Cd 0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.7,6.8,8.4,9.6,11.3,12.6,14.4],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-4.29,'kcal/mol','+|-',0.16), - S298 = (10.2,'cal/(mol*K)','+|-',0.1), + Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.04,0.04,0.04,0.04,0.04,0.04,0.04]), + H298 = (-10.2,'kcal/mol','+|-',0.08), + S298 = (30.41,'cal/(mol*K)','+|-',0.04), ), - shortDesc = u"""Cs-CdCdHH BENSON""", + shortDesc = u"""Cs-CdHHH BENSON (Assigned Cs-CsHHH)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 363, - label = "Cs-(Cds-Cdd)(Cds-Cds)HH", + index = 337, + label = "Cs-(Cds-Cdd)HHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} +3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} -7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)HH', + thermo = u'Cs-(Cds-Cdd-Cd)HHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 364, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)HH", + index = 338, + label = "Cs-(Cds-Cdd-Od)HHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} +3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsHH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.04,0.04,0.04,0.04,0.04,0.04,0.04]), + H298 = (-10.08,'kcal/mol','+|-',0.08), + S298 = (30.41,'cal/(mol*K)','+|-',0.04), + ), + shortDesc = u"""{CCO/C/H3} RAMAN & GREEN JPCA 2002, 106, 7937-7949, assigened same value as Cs-CsHHH""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)HH", + label = "Cs-(Cds-Cdd-Sd)HHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} +3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Sd 0 {6,D} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -13552,521 +12331,503 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 365, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)HH", + index = 339, + label = "Cs-(Cds-Cdd-Cd)HHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} +3 H 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', + thermo = u'Cs-(Cds-Cds)HHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 366, - label = "Cs-(Cds-Cdd)(Cds-Cdd)HH", + index = 1176, + label = "Cs-C=SHHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.96,7.6,9.13,10.49,12.72,14.46,17.28],'cal/(mol*K)'), + H298 = (-10.25,'kcal/mol'), + S298 = (30.4,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 367, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)HH", + index = 340, + label = "Cs-CtHHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.68,8.28,9.58,10.61,12.04,13.13,14.87],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-5.301,'kcal/mol','+|-',0.16), - S298 = (7.18,'cal/(mol*K)','+|-',0.1), + Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), + H298 = (-10.2,'kcal/mol','+|-',0.15), + S298 = (30.41,'cal/(mol*K)','+|-',0.08), ), - shortDesc = u"""{C/H2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = u"""Cs-CtHHH BENSON (Assigned Cs-CsHHH)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 368, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)HH", + index = 1863, + label = "Cs-(CtN3t)HHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 Ct 0 {1,S} {3,T} +3 N3t 0 {2,T} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +6 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)HH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.5,14.6,16.6,18.3,21.1,23.4,26.9],'cal/(mol*K)','+|-',[1.3,1.3,1.3,1.3,1.3,1.3,1.3]), + H298 = (17.7,'kcal/mol','+|-',1.9), + S298 = (60.2,'cal/(mol*K)','+|-',1.7), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)HH", + index = 341, + label = "Cs-CbHHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.19,7.84,9.4,10.79,13.02,14.77,17.58],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-10.2,'kcal/mol','+|-',0.18), + S298 = (30.41,'cal/(mol*K)','+|-',0.14), + ), + shortDesc = u"""Cs-CbHHH BENSON (Assigned Cs-CsHHH)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)HH", + index = 342, + label = "Cs-OsHHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Os 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.19,7.84,9.4,10.79,13.03,14.77,17.58],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-10.1,'kcal/mol','+|-',0.2), + S298 = (30.41,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cs-OHHH BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 369, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH", + index = 343, + label = "Cs-OsOsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.5,6.95,8.25,9.35,11.07,12.34,12.34],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-15.23,'kcal/mol','+|-',0.2), + S298 = (9.42,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cs-OOHH PEDLEY Hf, BOZZELLI C/C2/H2 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cd)HH", + index = 344, + label = "Cs-OsOsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 H 0 {1,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} -6 Sd 0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.54,6,7.17,8.05,9.31,10.05,10.05],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-21.23,'kcal/mol','+|-',0.2), + S298 = (-12.07,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cs-OOOH BOZZELLI del C/C2/O - C/C3/O, series !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)HH", + index = 1451, + label = "Cs-OsSsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} +2 Os 0 {1,S} +3 Ss 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {3,D} -7 Sd 0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.55,8.91,8.5,7.79,6.37,5.31,3.93],'cal/(mol*K)'), + H298 = (-9.05,'kcal/mol'), + S298 = (6.82,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 1DHR CAC""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)HH", + index = 1459, + label = "Cs-OsOsSsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} -7 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.29,8.57,9.99,10.79,11.56,11.96,12.58],'cal/(mol*K)'), + H298 = (-18.46,'kcal/mol'), + S298 = (-14.64,'cal/(mol*K)'), + ), + shortDesc = u"""CAC calc 1D-HR""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)HH", + index = 1162, + label = "Cs-SsHHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.96,7.6,9.13,10.49,12.72,14.46,17.28],'cal/(mol*K)'), + H298 = (-10.25,'kcal/mol'), + S298 = (30.4,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)HH", + index = 1167, + label = "Cs-SsSsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.37,9.7,10.52,11.13,12.16,13.01,14.43],'cal/(mol*K)'), + H298 = (-6.21,'kcal/mol'), + S298 = (6.14,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SHH", + index = 1201, + label = "Cs-SsSsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.84,9.14,10.24,10.73,11.12,11.33,11.57],'cal/(mol*K)'), + H298 = (-2.78,'kcal/mol'), + S298 = (-15.38,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + longDesc = +u""" + +""", +) + +entry( + index = 345, + label = "Cs-CCHH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} """, - thermo = None, + thermo = u'Cs-CsCsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 370, - label = "Cs-CtCsHH", + index = 346, + label = "Cs-CsCsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} +2 Cs 0 {1,S} 3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.95,6.56,7.93,9.08,10.86,12.19,14.2],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), - H298 = (-4.73,'kcal/mol','+|-',0.28), - S298 = (10.3,'cal/(mol*K)','+|-',0.07), + Cpdata = ([5.5,6.95,8.25,9.35,11.07,12.34,14.25],'cal/(mol*K)','+|-',[0.04,0.04,0.04,0.04,0.04,0.04,0.04]), + H298 = (-4.93,'kcal/mol','+|-',0.05), + S298 = (9.42,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CtCsHH BENSON""", + shortDesc = u"""Cs-CsCsHH BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 371, - label = "Cs-CtCdsHH", + index = 347, + label = "Cs-CdsCsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} +2 {Cd,CO} 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtHH', + thermo = u'Cs-(Cds-Cds)CsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 372, - label = "Cs-(Cds-Od)CtHH", + index = 348, + label = "Cs-(Cds-Od)CsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.85,6.22,8.01,9.43,11.29,12.76,12.76],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), - H298 = (-5.4,'kcal/mol','+|-',0.28), - S298 = (7.68,'cal/(mol*K)','+|-',0.07), + Cpdata = ([6.2,7.7,8.7,9.5,11.1,12.2,14.07],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-5.2,'kcal/mol','+|-',0.16), + S298 = (9.6,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-COCtHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = u"""Cs-COCsHH BENSON Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/C/Cd/H2)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 373, - label = "Cs-(Cds-Cd)CtHH", + index = 349, + label = "Cs-(Cds-Cd)CsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtHH', + thermo = u'Cs-(Cds-Cds)CsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 374, - label = "Cs-(Cds-Cds)CtHH", + index = 350, + label = "Cs-(Cds-Cds)CsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} 6 Cd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.4,6.33,7.9,9.16,10.93,12.29,13.43],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), - H298 = (-3.49,'kcal/mol','+|-',0.28), - S298 = (9.31,'cal/(mol*K)','+|-',0.07), + Cpdata = ([5.12,6.86,8.32,9.49,11.22,12.48,14.36],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-4.76,'kcal/mol','+|-',0.16), + S298 = (9.8,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-CtCdHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = u"""Cs-CdCsHH BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 375, - label = "Cs-(Cds-Cdd)CtHH", + index = 351, + label = "Cs-(Cds-Cdd)CsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtHH', + thermo = u'Cs-(Cds-Cdd-Cd)CsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 376, - label = "Cs-(Cds-Cdd-Od)CtHH", + index = 352, + label = "Cs-(Cds-Cdd-Od)CsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)HH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.35,6.83,8.25,9.45,11.19,12.46,14.34],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-5.723,'kcal/mol','+|-',0.16), + S298 = (9.37,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""{C/C/H2/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtHH", + label = "Cs-(Cds-Cdd-Sd)CsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} @@ -14078,595 +12839,470 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 377, - label = "Cs-(Cds-Cdd-Cd)CtHH", + index = 353, + label = "Cs-(Cds-Cdd-Cd)CsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CtHH', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-C=SCtHH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Sd 0 {2,D} -""", - thermo = None, + thermo = u'Cs-(Cds-Cds)CsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 378, - label = "Cs-CtCtHH", + index = 1864, + label = "Cs-(CdN3d)CsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {5,S} {6,S} {7,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 N3d 0 {2,D} +4 R 0 {2,S} +5 Cs 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4,6.07,7.71,9.03,10.88,12.3,12.48],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), - H298 = (-0.82,'kcal/mol','+|-',0.28), - S298 = (10.04,'cal/(mol*K)','+|-',0.07), + Cpdata = ([5.5,6.9,8.1,9.2,10.9,12.2,14.1],'cal/(mol*K)','+|-',[1.2,1.2,1.2,1.2,1.2,1.2,1.2]), + H298 = (-5.1,'kcal/mol','+|-',1.7), + S298 = (10.1,'cal/(mol*K)','+|-',1.6), ), - shortDesc = u"""Cs-CtCtHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 379, - label = "Cs-CbCsHH", + index = 1177, + label = "Cs-C=SCsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} +2 Cd 0 {1,S} {6,D} 3 Cs 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} +6 Sd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.84,7.61,8.98,10.01,11.49,12.54,13.76],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-4.86,'kcal/mol','+|-',0.2), - S298 = (9.34,'cal/(mol*K)','+|-',0.19), + Cpdata = ([5.23,6.82,8.16,9.27,10.96,12.2,14.13],'cal/(mol*K)'), + H298 = (-4.89,'kcal/mol'), + S298 = (9.83,'cal/(mol*K)'), ), - shortDesc = u"""Cs-CbCsHH BENSON""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 380, - label = "Cs-CbCdsHH", + index = 354, + label = "Cs-CdsCdsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} +2 {Cd,CO} 0 {1,S} 3 {Cd,CO} 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbHH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 381, - label = "Cs-(Cds-Od)CbHH", + index = 355, + label = "Cs-(Cds-Od)(Cds-Od)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cb 0 {1,S} +3 CO 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.38,7.59,9.25,10.51,12.19,13.52,13.52],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-5.4,'kcal/mol','+|-',0.2), - S298 = (5.89,'cal/(mol*K)','+|-',0.19), + Cpdata = ([5.03,7.44,9.16,10.49,12.17,13.57,13.57],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-7.6,'kcal/mol','+|-',0.16), + S298 = (5.82,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-COCbHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = u"""Cs-COCOHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 382, - label = "Cs-(Cds-Cd)CbHH", + index = 356, + label = "Cs-(Cds-Od)(Cds-Cd)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbHH', + thermo = u'Cs-(Cds-Od)(Cds-Cds)HH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 383, - label = "Cs-(Cds-Cds)CbHH", + index = 357, + label = "Cs-(Cds-Od)(Cds-Cds)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {2,D} +6 Cd 0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.51,6.76,8.61,10.01,11.97,13.4,15.47],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), - H298 = (-4.29,'kcal/mol','+|-',0.2), - S298 = (2,'cal/(mol*K)','+|-',0.19), + Cpdata = ([4.75,7.11,8.92,10.32,12.16,13.61,13.61],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-3.8,'kcal/mol','+|-',0.16), + S298 = (6.31,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-CbCdHH Hf=Stein S,Cp=3D mopac nov99""", + shortDesc = u"""Cs-COCdHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 384, - label = "Cs-(Cds-Cdd)CbHH", + index = 358, + label = "Cs-(Cds-Od)(Cds-Cdd)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} +6 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbHH', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)HH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 385, - label = "Cs-(Cds-Cdd-Od)CbHH", + index = 359, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)HH', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)CbHH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} -""", - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)CsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 386, - label = "Cs-(Cds-Cdd-Cd)CbHH", + index = 360, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CbHH', + thermo = u'Cs-(Cds-Od)(Cds-Cds)HH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SCbHH", + index = 361, + label = "Cs-(Cds-Cd)(Cds-Cd)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} 4 H 0 {1,S} 5 H 0 {1,S} -6 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 387, - label = "Cs-CbCtHH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.28,6.43,8.16,9.5,11.36,12.74,13.7],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), - H298 = (-4.29,'kcal/mol','+|-',0.28), - S298 = (9.84,'cal/(mol*K)','+|-',0.07), - ), - shortDesc = u"""Cs-CbCtHH Hf=Stein S,Cp=3D mopac nov99""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 388, - label = "Cs-CbCbHH", + index = 362, + label = "Cs-(Cds-Cds)(Cds-Cds)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} 4 H 0 {1,S} 5 H 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.67,7.7,9.31,10.52,12.21,13.47,15.11],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), - H298 = (-4.29,'kcal/mol','+|-',0.2), - S298 = (8.07,'cal/(mol*K)','+|-',0.19), + Cpdata = ([4.7,6.8,8.4,9.6,11.3,12.6,14.4],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-4.29,'kcal/mol','+|-',0.16), + S298 = (10.2,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-CbCbHH Hf=3Dbsn/Cs/Cd2/H2 S,Cp=3D mopac nov99""", + shortDesc = u"""Cs-CdCdHH BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 389, - label = "Cs-CCCH", + index = 363, + label = "Cs-(Cds-Cdd)(Cds-Cds)HH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-CsCsCsH', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)HH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 390, - label = "Cs-CsCsCsH", + index = 364, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)HH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Od 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.54,6,7.17,8.05,9.31,10.05,11.17],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), - H298 = (-1.9,'kcal/mol','+|-',0.15), - S298 = (-12.07,'cal/(mol*K)','+|-',0.07), - ), - shortDesc = u"""Cs-CsCsCsH BENSON""", + thermo = u'Cs-(Cds-Cdd-Od)CsHH', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 391, - label = "Cs-CdsCsCsH", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)HH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CsCsH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 392, - label = "Cs-(Cds-Od)CsCsH", + index = 365, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)HH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.16,5.91,7.34,8.19,9.46,10.19,10.19],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-1.7,'kcal/mol','+|-',0.27), - S298 = (-11.7,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-COCsCsH BOZZELLI - BENSON Hf, S, -C/C2Cd/H =3D Cp !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 393, - label = "Cs-(Cds-Cd)CsCsH", + index = 366, + label = "Cs-(Cds-Cdd)(Cds-Cdd)HH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CsCsH', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 394, - label = "Cs-(Cds-Cds)CsCsH", + index = 367, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)HH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.16,5.91,7.34,8.19,9.46,10.19,11.28],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-1.48,'kcal/mol','+|-',0.27), - S298 = (-11.69,'cal/(mol*K)','+|-',0.15), + Cpdata = ([6.68,8.28,9.58,10.61,12.04,13.13,14.87],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-5.301,'kcal/mol','+|-',0.16), + S298 = (7.18,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-CdCsCsH BENSON""", + shortDesc = u"""{C/H2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 395, - label = "Cs-(Cds-Cdd)CsCsH", + index = 368, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsCsH', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)HH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 396, - label = "Cs-(Cds-Cdd-Od)CsCsH", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.96,6.35,7.61,8.54,9.65,10.35,11.19],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-3.634,'kcal/mol','+|-',0.27), - S298 = (-12.31,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""{C/C2/CCO/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsCsH", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -14674,395 +13310,347 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 397, - label = "Cs-(Cds-Cdd-Cd)CsCsH", + index = 369, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.16,5.91,7.34,8.19,9.46,10.19,11.28],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-1.48,'kcal/mol','+|-',0.27), - S298 = (-11.69,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-CdCsCsH BENSON""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1178, - label = "Cs-C=SCsCsH", + index = -1, + label = "Cs-C=S(Cds-Cd)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} 6 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.78,6.25,7.44,8.35,9.57,10.31,11.2],'cal/(mol*K)'), - H298 = (-0.78,'kcal/mol'), - S298 = (-11.46,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 398, - label = "Cs-CtCsCsH", + index = -1, + label = "Cs-C=S(Cds-Cds)HH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} 5 H 0 {1,S} +6 Cd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.99,5.61,6.85,7.78,9.1,9.9,11.12],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-1.72,'kcal/mol','+|-',0.27), - S298 = (-11.19,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-CtCsCsH BENSON""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 399, - label = "Cs-CbCsCsH", + index = -1, + label = "Cs-C=S(Cds-Cdd)HH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.88,6.66,7.9,8.75,9.73,10.25,10.68],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-0.98,'kcal/mol','+|-',0.27), - S298 = (-12.15,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-CbCsCsH BENSON""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 400, - label = "Cs-CdsCdsCsH", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)HH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 Sd 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 401, - label = "Cs-(Cds-Od)(Cds-Od)CsH", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)HH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-CsCsCsH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 402, - label = "Cs-(Cds-Od)(Cds-Cd)CsH", + index = -1, + label = "Cs-C=SC=SHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} 5 H 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 403, - label = "Cs-(Cds-Od)(Cds-Cds)CsH", + index = 370, + label = "Cs-CtCsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)CsCsH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.95,6.56,7.93,9.08,10.86,12.19,14.2],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), + H298 = (-4.73,'kcal/mol','+|-',0.28), + S298 = (10.3,'cal/(mol*K)','+|-',0.07), + ), + shortDesc = u"""Cs-CtCsHH BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 404, - label = "Cs-(Cds-Od)(Cds-Cdd)CsH", + index = 1832, + label = "Cs-(CtN3t)CsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 Ct 0 {1,S} {3,T} +3 N3t 0 {2,T} 4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} +6 H 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CsH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.3,13.5,15.3,16.8,19.2,20.9,23.5],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (22.9,'kcal/mol','+|-',1.3), + S298 = (39.8,'cal/(mol*K)','+|-',1.2), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 405, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CsH", + index = 371, + label = "Cs-CtCdsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsH', + thermo = u'Cs-(Cds-Cds)CtHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 406, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CsH", + index = 372, + label = "Cs-(Cds-Od)CtHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} -""", - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', - shortDesc = u"""""", +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.85,6.22,8.01,9.43,11.29,12.76,12.76],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), + H298 = (-5.4,'kcal/mol','+|-',0.28), + S298 = (7.68,'cal/(mol*K)','+|-',0.07), + ), + shortDesc = u"""Cs-COCtHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 407, - label = "Cs-(Cds-Cd)(Cds-Cd)CsH", + index = 373, + label = "Cs-(Cds-Cd)CtHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', + thermo = u'Cs-(Cds-Cds)CtHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 408, - label = "Cs-(Cds-Cds)(Cds-Cds)CsH", + index = 374, + label = "Cs-(Cds-Cds)CtHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} 6 Cd 0 {2,D} -7 Cd 0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.28,6.54,7.67,8.48,9.45,10.18,11.24],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-1.1,'kcal/mol','+|-',0.27), - S298 = (-13.03,'cal/(mol*K)','+|-',0.15), + Cpdata = ([4.4,6.33,7.9,9.16,10.93,12.29,13.43],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), + H298 = (-3.49,'kcal/mol','+|-',0.28), + S298 = (9.31,'cal/(mol*K)','+|-',0.07), ), - shortDesc = u"""Cs-CdCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = u"""Cs-CtCdHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 409, - label = "Cs-(Cds-Cdd)(Cds-Cds)CsH", + index = 375, + label = "Cs-(Cds-Cdd)CtHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} -7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH', + thermo = u'Cs-(Cds-Cdd-Cd)CtHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 410, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CsH", + index = 376, + label = "Cs-(Cds-Cdd-Od)CtHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsH', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)HH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsH", + label = "Cs-(Cds-Cdd-Sd)CtHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Sd 0 {6,D} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -15070,279 +13658,237 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 411, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH", + index = 377, + label = "Cs-(Cds-Cdd-Cd)CtHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', + thermo = u'Cs-(Cds-Cds)CtHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 412, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CsH", + index = -1, + label = "Cs-C=SCtHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 413, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH", + index = 378, + label = "Cs-CtCtHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.33,7.96,9.13,9.91,10.7,11.19,11.81],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-3.714,'kcal/mol','+|-',0.27), - S298 = (-14.12,'cal/(mol*K)','+|-',0.15), + Cpdata = ([4,6.07,7.71,9.03,10.88,12.3,12.48],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), + H298 = (-0.82,'kcal/mol','+|-',0.28), + S298 = (10.04,'cal/(mol*K)','+|-',0.07), ), - shortDesc = u"""{C/C/H/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = u"""Cs-CtCtHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 414, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsH", + index = 379, + label = "Cs-CbCsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.84,7.61,8.98,10.01,11.49,12.54,13.76],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-4.86,'kcal/mol','+|-',0.2), + S298 = (9.34,'cal/(mol*K)','+|-',0.19), + ), + shortDesc = u"""Cs-CbCsHH BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsH", + index = 380, + label = "Cs-CbCdsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsH", + index = 381, + label = "Cs-(Cds-Od)CbHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.38,7.59,9.25,10.51,12.19,13.52,13.52],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-5.4,'kcal/mol','+|-',0.2), + S298 = (5.89,'cal/(mol*K)','+|-',0.19), + ), + shortDesc = u"""Cs-COCbHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 415, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH", + index = 382, + label = "Cs-(Cds-Cd)CbHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', + thermo = u'Cs-(Cds-Cds)CbHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cd)CsH", + index = 383, + label = "Cs-(Cds-Cds)CbHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cs 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} -6 Sd 0 {2,D} +6 Cd 0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.51,6.76,8.61,10.01,11.97,13.4,15.47],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), + H298 = (-4.29,'kcal/mol','+|-',0.2), + S298 = (2,'cal/(mol*K)','+|-',0.19), + ), + shortDesc = u"""Cs-CbCdHH Hf=Stein S,Cp=3D mopac nov99""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)CsH", + index = 384, + label = "Cs-(Cds-Cdd)CbHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {3,D} -7 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)CbHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)CsH", + index = 385, + label = "Cs-(Cds-Cdd-Od)CbHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} -7 Sd 0 {2,D} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)HH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CsH", + label = "Cs-(Cds-Cdd-Sd)CbHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} +6 Cdd 0 {2,D} {7,D} 7 Sd 0 {6,D} -8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -15350,48 +13896,40 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CsH", + index = 386, + label = "Cs-(Cds-Cdd-Cd)CbHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} +6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} -8 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SCsH", + label = "Cs-C=SCbHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} 5 H 0 {1,S} 6 Sd 0 {2,D} -7 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -15399,160 +13937,240 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 416, - label = "Cs-CtCdsCsH", + index = 387, + label = "Cs-CbCtHH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.28,6.43,8.16,9.5,11.36,12.74,13.7],'cal/(mol*K)','+|-',[0.08,0.08,0.08,0.08,0.08,0.08,0.08]), + H298 = (-4.29,'kcal/mol','+|-',0.28), + S298 = (9.84,'cal/(mol*K)','+|-',0.07), + ), + shortDesc = u"""Cs-CbCtHH Hf=Stein S,Cp=3D mopac nov99""", + longDesc = +u""" + +""", +) + +entry( + index = 388, + label = "Cs-CbCbHH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.67,7.7,9.31,10.52,12.21,13.47,15.11],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), + H298 = (-4.29,'kcal/mol','+|-',0.2), + S298 = (8.07,'cal/(mol*K)','+|-',0.19), + ), + shortDesc = u"""Cs-CbCbHH Hf=3Dbsn/Cs/Cd2/H2 S,Cp=3D mopac nov99""", + longDesc = +u""" + +""", +) + +entry( + index = 389, + label = "Cs-CCCH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 H 0 {1,S} +""", + thermo = u'Cs-CsCsCsH', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 390, + label = "Cs-CsCsCsH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.54,6,7.17,8.05,9.31,10.05,11.17],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), + H298 = (-1.9,'kcal/mol','+|-',0.15), + S298 = (-12.07,'cal/(mol*K)','+|-',0.07), + ), + shortDesc = u"""Cs-CsCsCsH BENSON""", + longDesc = +u""" + +""", +) + +entry( + index = 391, + label = "Cs-CdsCsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} +2 {Cd,CO} 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCsH', + thermo = u'Cs-(Cds-Cds)CsCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 417, - label = "Cs-(Cds-Od)CtCsH", + index = 392, + label = "Cs-(Cds-Od)CsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.16,5.91,7.34,8.19,9.46,10.19,10.19],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-1.7,'kcal/mol','+|-',0.27), + S298 = (-11.7,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-COCsCsH BOZZELLI - BENSON Hf, S, -C/C2Cd/H =3D Cp !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 418, - label = "Cs-(Cds-Cd)CtCsH", + index = 393, + label = "Cs-(Cds-Cd)CsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCsH', + thermo = u'Cs-(Cds-Cds)CsCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 419, - label = "Cs-(Cds-Cds)CtCsH", + index = 394, + label = "Cs-(Cds-Cds)CsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 H 0 {1,S} 6 Cd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.55,7.21,8.39,9.17,10,10.61,10.51],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-6.9,'kcal/mol','+|-',0.27), - S298 = (-13.48,'cal/(mol*K)','+|-',0.15), + Cpdata = ([4.16,5.91,7.34,8.19,9.46,10.19,11.28],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-1.48,'kcal/mol','+|-',0.27), + S298 = (-11.69,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = u"""Cs-CdCsCsH BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 420, - label = "Cs-(Cds-Cdd)CtCsH", + index = 395, + label = "Cs-(Cds-Cdd)CsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCsH', + thermo = u'Cs-(Cds-Cdd-Cd)CsCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 421, - label = "Cs-(Cds-Cdd-Od)CtCsH", + index = 396, + label = "Cs-(Cds-Cdd-Od)CsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.96,6.35,7.61,8.54,9.65,10.35,11.19],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-3.634,'kcal/mol','+|-',0.27), + S298 = (-12.31,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""{C/C2/CCO/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCsH", + label = "Cs-(Cds-Cdd-Sd)CsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} @@ -15564,335 +14182,186 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 422, - label = "Cs-(Cds-Cdd-Cd)CtCsH", + index = 397, + label = "Cs-(Cds-Cdd-Cd)CsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CtCsH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.16,5.91,7.34,8.19,9.46,10.19,11.28],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-1.48,'kcal/mol','+|-',0.27), + S298 = (-11.69,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-CdCsCsH BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SCtCsH", + index = 1865, + label = "Cs-(CdN3d)CsCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Sd 0 {2,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 423, - label = "Cs-CbCdsCsH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -""", - thermo = u'Cs-(Cds-Cds)CbCsH', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 424, - label = "Cs-(Cds-Od)CbCsH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -""", - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 425, - label = "Cs-(Cds-Cd)CbCsH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {5,S} {6,S} {7,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 N3d 0 {2,D} +4 R 0 {2,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} +7 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCsH', + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5,6.5,7.5,8.2,9.3,9.9,10.9],'cal/(mol*K)','+|-',[1.2,1.2,1.2,1.2,1.2,1.2,1.2]), + H298 = (-1.6,'kcal/mol','+|-',1.7), + S298 = (-11.2,'cal/(mol*K)','+|-',1.6), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 426, - label = "Cs-(Cds-Cds)CbCsH", + index = 1178, + label = "Cs-C=SCsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {2,D} +6 Sd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.5,6.57,8.07,8.89,9.88,10.39,10.79],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-1.56,'kcal/mol','+|-',0.27), - S298 = (-11.77,'cal/(mol*K)','+|-',0.15), + Cpdata = ([4.78,6.25,7.44,8.35,9.57,10.31,11.2],'cal/(mol*K)'), + H298 = (-0.78,'kcal/mol'), + S298 = (-11.46,'cal/(mol*K)'), ), - shortDesc = u"""Cs-CbCdCsH BOZZELLI =3D Cs/Cs2/Cd/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 427, - label = "Cs-(Cds-Cdd)CbCsH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -""", - thermo = u'Cs-(Cds-Cdd-Cd)CbCsH', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 428, - label = "Cs-(Cds-Cdd-Od)CbCsH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} -""", - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsH', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 429, - label = "Cs-(Cds-Cdd-Cd)CbCsH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} -""", - thermo = u'Cs-(Cds-Cds)CbCsH', - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 430, - label = "Cs-CtCtCsH", + index = 398, + label = "Cs-CtCsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Ct 0 {1,S} -3 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.27,5.32,6.9,8.03,9.33,10.21,9.38],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (1.72,'kcal/mol','+|-',0.27), - S298 = (-11.61,'cal/(mol*K)','+|-',0.15), + Cpdata = ([3.99,5.61,6.85,7.78,9.1,9.9,11.12],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-1.72,'kcal/mol','+|-',0.27), + S298 = (-11.19,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCtCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = u"""Cs-CtCsCsH BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 431, - label = "Cs-CbCtCsH", + index = 1833, + label = "Cs-(CtN3t)CsCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 Ct 0 {1,S} {3,T} +3 N3t 0 {2,T} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.33,6.27,7.58,8.48,9.52,10.1,10.63],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-1.55,'kcal/mol','+|-',0.27), - S298 = (-11.65,'cal/(mol*K)','+|-',0.15), + Cpdata = ([11,12.7,14.1,15.4,17.3,18.6,21.85],'cal/(mol*K)'), + H298 = (25.8,'kcal/mol'), + S298 = (19.8,'cal/(mol*K)'), ), - shortDesc = u"""Cs-CbCtCsH BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Ct/H - Cs/Cs3/H)""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 432, - label = "Cs-CbCbCsH", + index = 399, + label = "Cs-CbCsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.22,7.32,8.63,8.45,10.15,10.45,10.89],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-1.06,'kcal/mol','+|-',0.27), - S298 = (-12.23,'cal/(mol*K)','+|-',0.15), + Cpdata = ([4.88,6.66,7.9,8.75,9.73,10.25,10.68],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-0.98,'kcal/mol','+|-',0.27), + S298 = (-12.15,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CbCbCsCs BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", + shortDesc = u"""Cs-CbCsCsH BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 433, - label = "Cs-CdsCdsCdsH", + index = 400, + label = "Cs-CdsCdsCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 {Cd,CO} 0 {1,S} 3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} +4 Cs 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 434, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)H", + index = 401, + label = "Cs-(Cds-Od)(Cds-Od)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 CO 0 {1,S} -4 CO 0 {1,S} +4 Cs 0 {1,S} 5 H 0 {1,S} """, thermo = u'Cs-CsCsCsH', @@ -15901,90 +14370,78 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 435, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)H", + index = 402, + label = "Cs-(Cds-Od)(Cds-Cd)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 436, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H", + index = 403, + label = "Cs-(Cds-Od)(Cds-Cds)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {4,D} +6 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)CsH', + thermo = u'Cs-(Cds-Od)CsCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 437, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)H", + index = 404, + label = "Cs-(Cds-Od)(Cds-Cdd)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} +6 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 438, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)H", + index = 405, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 Od 0 {6,D} """, thermo = u'Cs-(Cds-Cdd-Od)CsCsH', @@ -15993,374 +14450,334 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 439, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H", + index = 406, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 440, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)H", + index = 407, + label = "Cs-(Cds-Cd)(Cds-Cd)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} +2 Cd 0 {1,S} 3 Cd 0 {1,S} -4 Cd 0 {1,S} +4 Cs 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 441, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H", + index = 408, + label = "Cs-(Cds-Cds)(Cds-Cds)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)CsCsH', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.28,6.54,7.67,8.48,9.45,10.18,11.24],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-1.1,'kcal/mol','+|-',0.27), + S298 = (-13.03,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-CdCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 442, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)H", + index = 409, + label = "Cs-(Cds-Cdd)(Cds-Cds)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} +6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 443, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H", + index = 410, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} 8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsH', + thermo = u'Cs-(Cds-Cdd-Od)CsCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 444, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 445, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)H", + index = 411, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 446, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H", + index = 412, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 447, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H", + index = 413, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} 8 Od 0 {6,D} -9 C 0 {7,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.33,7.96,9.13,9.91,10.7,11.19,11.81],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-3.714,'kcal/mol','+|-',0.27), + S298 = (-14.12,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""{C/C/H/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 448, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", + index = 414, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} 9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 449, - label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 450, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.51,5.96,7.13,7.98,9.06,9.9,11.23],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (0.41,'kcal/mol','+|-',0.27), - S298 = (-11.82,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-CdCdCdH RAMAN & GREEN JPC 2002""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 451, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H", + index = 415, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 452, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H", + index = -1, + label = "Cs-C=S(Cds-Cd)CsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)H", + label = "Cs-C=S(Cds-Cds)CsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {3,D} +7 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -16368,131 +14785,85 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 453, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H", + index = -1, + label = "Cs-C=S(Cds-Cdd)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 C 0 {8,D} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 454, - label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)CsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 455, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 Od 0 {8,D} +6 Cdd 0 {3,D} {7,D} +7 Sd 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 456, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)H", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)CsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", + label = "Cs-C=SC=SCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Sd 0 {7,D} -10 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -16500,190 +14871,143 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", + index = 416, + label = "Cs-CtCdsCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Sd 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CtCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 457, - label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", + index = 417, + label = "Cs-(Cds-Od)CtCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 458, - label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H", + index = 418, + label = "Cs-(Cds-Cd)CtCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', + thermo = u'Cs-(Cds-Cds)CtCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 459, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H", + index = 419, + label = "Cs-(Cds-Cds)CtCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.55,7.21,8.39,9.17,10,10.61,10.51],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-6.9,'kcal/mol','+|-',0.27), + S298 = (-13.48,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-CtCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 460, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H", + index = 420, + label = "Cs-(Cds-Cdd)CtCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H', + thermo = u'Cs-(Cds-Cdd-Cd)CtCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 461, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", + index = 421, + label = "Cs-(Cds-Cdd-Od)CtCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", + label = "Cs-(Cds-Cdd-Sd)CtCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 Sd 0 {7,D} -11 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -16691,55 +15015,40 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", + index = 422, + label = "Cs-(Cds-Cdd-Cd)CtCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 Sd 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CtCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", + label = "Cs-C=SCtCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -16747,498 +15056,459 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 462, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", + index = 423, + label = "Cs-CbCdsCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-Cds)CbCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cd)(Cds-Cd)H", + index = 424, + label = "Cs-(Cds-Od)CbCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +2 CO 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)H", + index = 425, + label = "Cs-(Cds-Cd)CbCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cds)H", + index = 426, + label = "Cs-(Cds-Cds)CbCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.5,6.57,8.07,8.89,9.88,10.39,10.79],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-1.56,'kcal/mol','+|-',0.27), + S298 = (-11.77,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-CbCdCsH BOZZELLI =3D Cs/Cs2/Cd/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)H", + index = 427, + label = "Cs-(Cds-Cdd)CbCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Sd 0 {6,D} -9 Sd 0 {2,D} +6 Cdd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)CbCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)H", + index = 428, + label = "Cs-(Cds-Cdd-Od)CbCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} -9 Sd 0 {2,D} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)H", + index = 429, + label = "Cs-(Cds-Cdd-Cd)CbCsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} -8 Sd 0 {2,D} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", + index = 430, + label = "Cs-CtCtCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.27,5.32,6.9,8.03,9.33,10.21,9.38],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (1.72,'kcal/mol','+|-',0.27), + S298 = (-11.61,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-CtCtCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", + index = 431, + label = "Cs-CbCtCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.33,6.27,7.58,8.48,9.52,10.1,10.63],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-1.55,'kcal/mol','+|-',0.27), + S298 = (-11.65,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-CbCtCsH BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Ct/H - Cs/Cs3/H)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", + index = 432, + label = "Cs-CbCbCsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.22,7.32,8.63,8.45,10.15,10.45,10.89],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-1.06,'kcal/mol','+|-',0.27), + S298 = (-12.23,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-CbCbCsCs BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", + longDesc = +u""" + +""", +) + +entry( + index = 433, + label = "Cs-CdsCdsCdsH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 {Cd,CO} 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 H 0 {1,S} +""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cd)H", + index = 434, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 H 0 {1,S} +""", + thermo = u'Cs-CsCsCsH', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 435, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)H", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} 4 Cd 0 {1,S} 5 H 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cds)H", + index = 436, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} +2 CO 0 {1,S} +3 CO 0 {1,S} 4 Cd 0 {1,S} {6,D} 5 H 0 {1,S} 6 Cd 0 {4,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd)H", + index = 437, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} +2 CO 0 {1,S} +3 CO 0 {1,S} 4 Cd 0 {1,S} {6,D} 5 H 0 {1,S} 6 Cdd 0 {4,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)H", + index = 438, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} +2 CO 0 {1,S} +3 CO 0 {1,S} 4 Cd 0 {1,S} {6,D} 5 H 0 {1,S} 6 Cdd 0 {4,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)CsCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Cd)H", + index = 439, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} +2 CO 0 {1,S} +3 CO 0 {1,S} 4 Cd 0 {1,S} {6,D} 5 H 0 {1,S} 6 Cdd 0 {4,D} {7,D} 7 C 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SC=SH", + index = 440, + label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} 5 H 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} -8 Sd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 463, - label = "Cs-CtCdsCdsH", + index = 441, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 H 0 {1,S} +6 Cd 0 {3,D} +7 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Od)CsCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 464, - label = "Cs-(Cds-Od)(Cds-Od)CtH", + index = 442, + label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Ct 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 H 0 {1,S} +6 Cdd 0 {3,D} +7 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 465, - label = "Cs-(Cds-Od)(Cds-Cd)CtH", + index = 443, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 H 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 466, - label = "Cs-(Cds-Od)(Cds-Cds)CtH", + index = 444, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 H 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 C 0 {6,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", @@ -17246,46 +15516,66 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 467, - label = "Cs-(Cds-Od)(Cds-Cdd)CtH", + index = 445, + label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {7,D} 5 H 0 {1,S} 6 Cdd 0 {3,D} +7 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtH', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 468, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtH", + index = 446, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {7,D} 5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} +""", + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 447, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 H 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H', shortDesc = u"""""", @@ -17293,148 +15583,136 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 469, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtH", + index = 448, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {7,D} 5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 470, - label = "Cs-(Cds-Cd)(Cds-Cd)CtH", + index = 449, + label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cd 0 {1,S} -4 Ct 0 {1,S} +4 Cd 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 471, - label = "Cs-(Cds-Cds)(Cds-Cds)CtH", + index = 450, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 H 0 {1,S} 6 Cd 0 {2,D} 7 Cd 0 {3,D} +8 Cd 0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.68,7.85,8.62,9.16,9.81,10.42,10.49],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (1.88,'kcal/mol','+|-',0.27), - S298 = (-13.75,'cal/(mol*K)','+|-',0.15), + Cpdata = ([4.51,5.96,7.13,7.98,9.06,9.9,11.23],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (0.41,'kcal/mol','+|-',0.27), + S298 = (-11.82,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCdCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = u"""Cs-CdCdCdH RAMAN & GREEN JPC 2002""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 472, - label = "Cs-(Cds-Cdd)(Cds-Cds)CtH", + index = 451, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 H 0 {1,S} -6 Cdd 0 {2,D} +6 Cd 0 {2,D} 7 Cd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 473, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtH", + index = 452, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} +6 Cd 0 {2,D} 7 Cd 0 {3,D} -8 Od 0 {6,D} +8 Cdd 0 {4,D} {9,D} +9 Od 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', + thermo = u'Cs-(Cds-Cdd-Od)CsCsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtH", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} +6 Cd 0 {2,D} 7 Cd 0 {3,D} -8 Sd 0 {6,D} +8 Cdd 0 {4,D} {9,D} +9 Sd 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -17442,126 +15720,116 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 474, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH", + index = 453, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} +6 Cd 0 {2,D} 7 Cd 0 {3,D} -8 C 0 {6,D} +8 Cdd 0 {4,D} {9,D} +9 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 475, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CtH", + index = 454, + label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 H 0 {1,S} -6 Cdd 0 {2,D} +6 Cd 0 {2,D} 7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 476, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtH", + index = 455, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Od 0 {7,D} +10 Od 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 477, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtH", + index = 456, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Od 0 {7,D} +10 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtH", + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Sd 0 {7,D} +10 Sd 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -17569,25 +15837,23 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtH", + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Sd 0 {7,D} +10 C 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -17595,146 +15861,145 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 478, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH", + index = 457, + label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 C 0 {7,D} +10 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cd)CtH", + index = 458, + label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)CtH", + index = 459, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {3,D} -7 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 Od 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)CtH", + index = 460, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} -7 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 C 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtH", + index = 461, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CtH", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 Sd 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -17742,23 +16007,24 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SCtH", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 C 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -17766,284 +16032,274 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 479, - label = "Cs-CbCdsCdsH", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 480, - label = "Cs-(Cds-Od)(Cds-Od)CbH", + index = 462, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cb 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 C 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 481, - label = "Cs-(Cds-Od)(Cds-Cd)CbH", + index = -1, + label = "Cs-C=S(Cds-Cd)(Cds-Cd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} +2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} -4 Cb 0 {1,S} +4 Cd 0 {1,S} 5 H 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 482, - label = "Cs-(Cds-Od)(Cds-Cds)CbH", + index = -1, + label = "Cs-C=S(Cds-Cds)(Cds-Cds)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} +2 Cd 0 {1,S} {8,D} 3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +4 Cd 0 {1,S} {7,D} 5 H 0 {1,S} 6 Cd 0 {3,D} +7 Cd 0 {4,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 483, - label = "Cs-(Cds-Od)(Cds-Cdd)CbH", + index = -1, + label = "Cs-C=S(Cds-Cdd)(Cds-Cds)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} +2 Cd 0 {1,S} {8,D} 3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +4 Cd 0 {1,S} {7,D} 5 H 0 {1,S} 6 Cdd 0 {3,D} +7 Cd 0 {4,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 484, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbH", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} +2 Cd 0 {1,S} {9,D} 3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +4 Cd 0 {1,S} {7,D} 5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 Sd 0 {6,D} +9 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 485, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbH", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} +2 Cd 0 {1,S} {9,D} 3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +4 Cd 0 {1,S} {7,D} 5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 C 0 {6,D} +9 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 486, - label = "Cs-(Cds-Cd)(Cds-Cd)CbH", + index = -1, + label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 H 0 {1,S} +6 Cdd 0 {3,D} +7 Cdd 0 {4,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 487, - label = "Cs-(Cds-Cds)(Cds-Cds)CbH", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 H 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} +10 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.12,6.51,8.24,9,10.03,10.53,10.89],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-1.39,'kcal/mol','+|-',0.27), - S298 = (-11.39,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-CbCdCdH BOZZELLI =3D Cs/Cs/Cd2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 488, - label = "Cs-(Cds-Cdd)(Cds-Cds)CbH", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 H 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 489, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbH", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 H 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbH", + label = "Cs-C=SC=S(Cds-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18051,126 +16307,111 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 490, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH", + index = -1, + label = "Cs-C=SC=S(Cds-Cds)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cd 0 {4,D} +7 Sd 0 {2,D} +8 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 491, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CbH", + index = -1, + label = "Cs-C=SC=S(Cds-Cdd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {6,D} 5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +6 Cdd 0 {4,D} +7 Sd 0 {2,D} +8 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 492, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbH", + index = -1, + label = "Cs-C=SC=S(Cds-Cdd-Sd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +6 Cdd 0 {4,D} {7,D} +7 Sd 0 {6,D} +8 Sd 0 {2,D} +9 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 493, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbH", + index = -1, + label = "Cs-C=SC=S(Cds-Cdd-Cd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} 5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +6 Cdd 0 {4,D} {7,D} +7 C 0 {6,D} +8 Sd 0 {2,D} +9 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbH", + label = "Cs-C=SC=SC=SH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} +8 Sd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -18178,408 +16419,360 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbH", + index = 463, + label = "Cs-CtCdsCdsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 494, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH", + index = 464, + label = "Cs-(Cds-Od)(Cds-Od)CtH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cd)CbH", + index = 465, + label = "Cs-(Cds-Od)(Cds-Cd)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} -4 Cb 0 {1,S} +4 Ct 0 {1,S} 5 H 0 {1,S} -6 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)CbH", + index = 466, + label = "Cs-(Cds-Od)(Cds-Cds)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +4 Ct 0 {1,S} 5 H 0 {1,S} 6 Cd 0 {3,D} -7 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)CbH", + index = 467, + label = "Cs-(Cds-Od)(Cds-Cdd)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +4 Ct 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {3,D} -7 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbH", + index = 468, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +4 Ct 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {3,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CbH", + index = 469, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +4 Ct 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} -8 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SCbH", + index = 470, + label = "Cs-(Cds-Cd)(Cds-Cd)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 495, - label = "Cs-CtCtCdsH", + index = 471, + label = "Cs-(Cds-Cds)(Cds-Cds)CtH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-CtCt(Cds-Cds)H', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.68,7.85,8.62,9.16,9.81,10.42,10.49],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (1.88,'kcal/mol','+|-',0.27), + S298 = (-13.75,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-CtCdCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 496, - label = "Cs-CtCt(Cds-Od)H", + index = 472, + label = "Cs-(Cds-Cdd)(Cds-Cds)CtH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 CO 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 497, - label = "Cs-CtCt(Cds-Cd)H", + index = 473, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Od 0 {6,D} """, - thermo = u'Cs-CtCt(Cds-Cds)H', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 498, - label = "Cs-CtCt(Cds-Cds)H", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.58,5.68,7.11,8.12,9.27,10.13,9.44],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (4.73,'kcal/mol','+|-',0.27), - S298 = (-11.46,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-CtCtCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 499, - label = "Cs-CtCt(Cds-Cdd)H", + index = 474, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = u'Cs-CtCt(Cds-Cdd-Cd)H', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 500, - label = "Cs-CtCt(Cds-Cdd-Od)H", + index = 475, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CtCt(Cds-Cdd-Sd)H", + index = 476, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Sd 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 501, - label = "Cs-CtCt(Cds-Cdd-Cd)H", + index = 477, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-CtCt(Cds-Cds)H', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CtCtC=SH", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Sd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -18587,159 +16780,129 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 502, - label = "Cs-CbCtCdsH", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-CbCt(Cds-Cds)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 503, - label = "Cs-CbCt(Cds-Od)H", + index = 478, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 CO 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 504, - label = "Cs-CbCt(Cds-Cd)H", + index = -1, + label = "Cs-C=S(Cds-Cd)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Ct 0 {1,S} 5 H 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-CbCt(Cds-Cds)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 505, - label = "Cs-CbCt(Cds-Cds)H", + index = -1, + label = "Cs-C=S(Cds-Cds)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {4,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 506, - label = "Cs-CbCt(Cds-Cdd)H", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} +6 Cd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-CbCt(Cds-Cdd-Cd)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 507, - label = "Cs-CbCt(Cds-Cdd-Od)H", + index = -1, + label = "Cs-C=S(Cds-Cdd)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCt(Cds-Cdd-Sd)H", + label = "Cs-C=S(Cds-Cdd-Sd)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 Sd 0 {6,D} +8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -18747,46 +16910,42 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 508, - label = "Cs-CbCt(Cds-Cdd-Cd)H", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)CtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-CbCt(Cds-Cds)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCtC=SH", + label = "Cs-C=SC=SCtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} 5 H 0 {1,S} -6 Sd 0 {4,D} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -18794,528 +16953,447 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 509, - label = "Cs-CbCbCdsH", + index = 479, + label = "Cs-CbCdsCdsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 Cb 0 {1,S} +3 {Cd,CO} 0 {1,S} 4 {Cd,CO} 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-CbCb(Cds-Cds)H', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 510, - label = "Cs-CbCb(Cds-Od)H", + index = 480, + label = "Cs-(Cds-Od)(Cds-Od)CbH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 CO 0 {1,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cb 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CbCb(Cds-Cd)H", + index = 481, + label = "Cs-(Cds-Od)(Cds-Cd)CbH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} +4 Cb 0 {1,S} 5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)CbH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 511, - label = "Cs-CbCb(Cds-Cds)H", + index = 482, + label = "Cs-(Cds-Od)(Cds-Cds)CbH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} 5 H 0 {1,S} -6 Cd 0 {4,D} +6 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 512, - label = "Cs-CbCb(Cds-Cdd)H", + index = 483, + label = "Cs-(Cds-Od)(Cds-Cdd)CbH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} +6 Cdd 0 {3,D} """, - thermo = u'Cs-CbCb(Cds-Cdd-Cd)H', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 513, - label = "Cs-CbCb(Cds-Cdd-Od)H", + index = 484, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-CbCb(Cds-Cdd-Sd)H", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Sd 0 {6,D} -""", - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 514, - label = "Cs-CbCb(Cds-Cdd-Cd)H", + index = 485, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} 5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-CbCb(Cds-Cds)H', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CbH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CbCbC=SH", + index = 486, + label = "Cs-(Cds-Cd)(Cds-Cd)CbH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cb 0 {1,S} 5 H 0 {1,S} -6 Sd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 515, - label = "Cs-CtCtCtH", + index = 487, + label = "Cs-(Cds-Cds)(Cds-Cds)CbH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} 5 H 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.03,5.27,6.78,7.88,9.14,10.08,8.47],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (10.11,'kcal/mol','+|-',0.27), - S298 = (-10.46,'cal/(mol*K)','+|-',0.15), + Cpdata = ([4.12,6.51,8.24,9,10.03,10.53,10.89],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-1.39,'kcal/mol','+|-',0.27), + S298 = (-11.39,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCtCtH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = u"""Cs-CbCdCdH BOZZELLI =3D Cs/Cs/Cd2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 516, - label = "Cs-CbCtCtH", + index = 488, + label = "Cs-(Cds-Cdd)(Cds-Cds)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-CtCt(Cds-Cds)H', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 517, - label = "Cs-CbCbCtH", + index = 489, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 518, - label = "Cs-CbCbCbH", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 H 0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.56,7.98,9.36,10.15,10.57,10.65,9.7],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-0.34,'kcal/mol','+|-',0.27), - S298 = (-12.31,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-CbCbCbH BOZZELLI =3D Cs/Cs/Cb2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} +""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 519, - label = "Cs-CCCC", + index = 490, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = u'Cs-CsCsCsCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 520, - label = "Cs-CsCsCsCs", + index = 491, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.37,6.13,7.36,8.12,8.77,8.76,8.12],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (0.5,'kcal/mol','+|-',0.27), - S298 = (-35.1,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-CsCsCsCs BENSON""", + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 521, - label = "Cs-CdsCsCsCs", + index = 492, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)CsCsCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 522, - label = "Cs-(Cds-Od)CsCsCs", + index = 493, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.99,6.04,7.43,8.26,8.92,8.96,8.23],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (1.4,'kcal/mol','+|-',0.27), - S298 = (-34.72,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-COCsCsCs Hf BENSON S,Cp =3D C/Cd/C3""", + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbH', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 523, - label = "Cs-(Cds-Cd)CsCsCs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)CsCsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 524, - label = "Cs-(Cds-Cds)CsCsCs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.99,6.04,7.43,8.26,8.92,8.96,8.23],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (1.68,'kcal/mol','+|-',0.27), - S298 = (-34.72,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-CdCsCsCs BENSON""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 525, - label = "Cs-(Cds-Cdd)CsCsCs", + index = 494, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsCsCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 526, - label = "Cs-(Cds-Cdd-Od)CsCsCs", + index = -1, + label = "Cs-C=S(Cds-Cd)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.48,6.06,7.31,8.07,8.59,8.66,8.29],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-2.896,'kcal/mol','+|-',0.27), - S298 = (-34.87,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""{C/C3/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsCsCs", + label = "Cs-C=S(Cds-Cds)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {3,D} +7 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -19323,548 +17401,450 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 527, - label = "Cs-(Cds-Cdd-Cd)CsCsCs", + index = -1, + label = "Cs-C=S(Cds-Cdd)CbH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CsCsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1179, - label = "Cs-C=SCsCsCs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 Sd 0 {6,D} +8 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.14,6.63,7.51,7.98,8.33,8.38,8.24],'cal/(mol*K)'), - H298 = (1.36,'kcal/mol'), - S298 = (-33.92,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 528, - label = "Cs-CtCsCsCs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)CbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} +8 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.37,6.79,8.09,8.78,9.19,8.96,7.63],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (2.81,'kcal/mol','+|-',0.27), - S298 = (-35.18,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""Cs-CtCsCsCs BENSON""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 529, - label = "Cs-CbCsCsCs", + index = -1, + label = "Cs-C=SC=SCbH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.37,6.79,8.09,8.78,9.19,8.96,7.63],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (2.81,'kcal/mol','+|-',0.26), - S298 = (-35.18,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CbCsCsCs BENSON""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 530, - label = "Cs-CdsCdsCsCs", + index = 495, + label = "Cs-CtCtCdsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', + thermo = u'Cs-CtCt(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 531, - label = "Cs-(Cds-Od)(Cds-Od)CsCs", + index = 496, + label = "Cs-CtCt(Cds-Od)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 CO 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-CsCsCsCs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 532, - label = "Cs-(Cds-Od)(Cds-Cd)CsCs", + index = 497, + label = "Cs-CtCt(Cds-Cd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', + thermo = u'Cs-CtCt(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 533, - label = "Cs-(Cds-Od)(Cds-Cds)CsCs", + index = 498, + label = "Cs-CtCt(Cds-Cds)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {3,D} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Od)CsCsCs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.58,5.68,7.11,8.12,9.27,10.13,9.44],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (4.73,'kcal/mol','+|-',0.27), + S298 = (-11.46,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-CtCtCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 534, - label = "Cs-(Cds-Od)(Cds-Cdd)CsCs", + index = 499, + label = "Cs-CtCt(Cds-Cdd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs', + thermo = u'Cs-CtCt(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 535, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CsCs", + index = 500, + label = "Cs-CtCt(Cds-Cdd-Od)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 536, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs", + index = -1, + label = "Cs-CtCt(Cds-Cdd-Sd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 537, - label = "Cs-(Cds-Cd)(Cds-Cd)CsCs", + index = 501, + label = "Cs-CtCt(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', + thermo = u'Cs-CtCt(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 538, - label = "Cs-(Cds-Cds)(Cds-Cds)CsCs", + index = -1, + label = "Cs-CtCtC=SH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Sd 0 {4,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.99,6.04,7.43,8.26,8.92,8.96,8.23],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (1.68,'kcal/mol','+|-',0.26), - S298 = (-34.72,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CdCdCsCs BENSON""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 539, - label = "Cs-(Cds-Cdd)(Cds-Cds)CsCs", + index = 502, + label = "Cs-CbCtCdsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs', + thermo = u'Cs-CbCt(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 540, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs", + index = 503, + label = "Cs-CbCt(Cds-Od)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 CO 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsCs", + index = 504, + label = "Cs-CbCt(Cds-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-CbCt(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 541, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs", + index = 505, + label = "Cs-CbCt(Cds-Cds)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 542, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CsCs", + index = 506, + label = "Cs-CbCt(Cds-Cdd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs', + thermo = u'Cs-CbCt(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 543, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs", + index = 507, + label = "Cs-CbCt(Cds-Cdd-Od)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 Od 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.73,8.1,9.02,9.53,9.66,9.52,8.93],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (-2.987,'kcal/mol','+|-',0.26), - S298 = (-36.46,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""{C/C2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtH', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 544, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsCs", + index = -1, + label = "Cs-CbCt(Cds-Cdd-Sd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsCs", + index = 508, + label = "Cs-CbCt(Cds-Cdd-Cd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-CbCt(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsCs", + label = "Cs-CbCtC=SH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Sd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -19872,72 +17852,56 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 545, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs", + index = 509, + label = "Cs-CbCbCdsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', + thermo = u'Cs-CbCb(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cd)CsCs", + index = 510, + label = "Cs-CbCb(Cds-Od)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Sd 0 {2,D} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 CO 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cds)CsCs", + label = "Cs-CbCb(Cds-Cd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {3,D} -7 Sd 0 {2,D} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cd 0 {1,S} +5 H 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -19945,97 +17909,81 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)CsCs", + index = 511, + label = "Cs-CbCb(Cds-Cds)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} -7 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CsCs", + index = 512, + label = "Cs-CbCb(Cds-Cdd)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} """, - thermo = None, + thermo = u'Cs-CbCb(Cds-Cdd-Cd)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CsCs", + index = 513, + label = "Cs-CbCb(Cds-Cdd-Od)H", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} -8 Sd 0 {2,D} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SCsCs", + label = "Cs-CbCb(Cds-Cdd-Sd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -20043,372 +17991,319 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 546, - label = "Cs-CtCdsCsCs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -""", - thermo = u'Cs-(Cds-Cds)CtCsCs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 547, - label = "Cs-(Cds-Od)CtCsCs", + index = 514, + label = "Cs-CbCb(Cds-Cdd-Cd)H", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', + thermo = u'Cs-CbCb(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 548, - label = "Cs-(Cds-Cd)CtCsCs", + index = -1, + label = "Cs-CbCbC=SH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 H 0 {1,S} +6 Sd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)CtCsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 549, - label = "Cs-(Cds-Cds)CtCsCs", + index = 515, + label = "Cs-CtCtCtH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} +2 Ct 0 {1,S} 3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} +4 Ct 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.99,6.7,8.16,8.92,9.34,9.16,7.14],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (2.99,'kcal/mol','+|-',0.26), - S298 = (-34.8,'cal/(mol*K)','+|-',0.13), + Cpdata = ([3.03,5.27,6.78,7.88,9.14,10.08,8.47],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (10.11,'kcal/mol','+|-',0.27), + S298 = (-10.46,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCdCsCs BOZZELLI =3D Cs/Cs3/Cd + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = u"""Cs-CtCtCtH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 550, - label = "Cs-(Cds-Cdd)CtCsCs", + index = 516, + label = "Cs-CbCtCtH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCsCs', + thermo = u'Cs-CtCt(Cds-Cds)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 551, - label = "Cs-(Cds-Cdd-Od)CtCsCs", + index = 517, + label = "Cs-CbCbCtH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCsCs", + index = 518, + label = "Cs-CbCbCbH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.56,7.98,9.36,10.15,10.57,10.65,9.7],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-0.34,'kcal/mol','+|-',0.27), + S298 = (-12.31,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-CbCbCbH BOZZELLI =3D Cs/Cs/Cb2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 552, - label = "Cs-(Cds-Cdd-Cd)CtCsCs", + index = 519, + label = "Cs-CCCC", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCsCs', + thermo = u'Cs-CsCsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SCtCsCs", + index = 520, + label = "Cs-CsCsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Sd 0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.37,6.13,7.36,8.12,8.77,8.76,8.12],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (0.5,'kcal/mol','+|-',0.27), + S298 = (-35.1,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-CsCsCsCs BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 553, - label = "Cs-CbCdsCsCs", + index = 521, + label = "Cs-CdsCsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} +2 {Cd,CO} 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCsCs', + thermo = u'Cs-(Cds-Cds)CsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 554, - label = "Cs-(Cds-Od)CbCsCs", + index = 522, + label = "Cs-(Cds-Od)CsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.99,6.04,7.43,8.26,8.92,8.96,8.23],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (1.4,'kcal/mol','+|-',0.27), + S298 = (-34.72,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""Cs-COCsCsCs Hf BENSON S,Cp =3D C/Cd/C3""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 555, - label = "Cs-(Cds-Cd)CbCsCs", + index = 523, + label = "Cs-(Cds-Cd)CsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCsCs', + thermo = u'Cs-(Cds-Cds)CsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 556, - label = "Cs-(Cds-Cds)CbCsCs", + index = 524, + label = "Cs-(Cds-Cds)CsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} 6 Cd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.99,6.7,8.16,8.92,9.34,9.16,7.14],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (2.99,'kcal/mol','+|-',0.26), - S298 = (-34.8,'cal/(mol*K)','+|-',0.13), + Cpdata = ([3.99,6.04,7.43,8.26,8.92,8.96,8.23],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (1.68,'kcal/mol','+|-',0.27), + S298 = (-34.72,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CbCdCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Cd - Cs/Cs4)""", + shortDesc = u"""Cs-CdCsCsCs BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 557, - label = "Cs-(Cds-Cdd)CbCsCs", + index = 525, + label = "Cs-(Cds-Cdd)CsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCsCs', + thermo = u'Cs-(Cds-Cdd-Cd)CsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 558, - label = "Cs-(Cds-Cdd-Od)CbCsCs", + index = 526, + label = "Cs-(Cds-Cdd-Od)CsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.48,6.06,7.31,8.07,8.59,8.66,8.29],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-2.896,'kcal/mol','+|-',0.27), + S298 = (-34.87,'cal/(mol*K)','+|-',0.15), + ), + shortDesc = u"""{C/C3/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCsCs", + label = "Cs-(Cds-Cdd-Sd)CsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} 6 Cdd 0 {2,D} {7,D} @@ -20420,170 +18315,181 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 559, - label = "Cs-(Cds-Cdd-Cd)CbCsCs", + index = 527, + label = "Cs-(Cds-Cdd-Cd)CsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CbCsCs', + thermo = u'Cs-(Cds-Cds)CsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SCbCsCs", + index = 1866, + label = "Cs-(CdN3d)CsCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Sd 0 {2,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = +1 * Cs 0 {2,S} {5,S} {6,S} {7,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 N3d 0 {2,D} +4 R 0 {2,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} +7 Cs 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.3,6.6,7.3,7.5,7.8,7.8,7.7],'cal/(mol*K)','+|-',[1.2,1.2,1.2,1.2,1.2,1.2,1.2]), + H298 = (0.6,'kcal/mol','+|-',1.7), + S298 = (-33.5,'cal/(mol*K)','+|-',1.6), + ), + shortDesc = u"""""", + longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 560, - label = "Cs-CtCtCsCs", + index = 1179, + label = "Cs-C=SCsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} +6 Sd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.57,5.98,7.51,8.37,9,9.02,8.34],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (1.16,'kcal/mol','+|-',0.26), - S298 = (-35.26,'cal/(mol*K)','+|-',0.13), + Cpdata = ([5.14,6.63,7.51,7.98,8.33,8.38,8.24],'cal/(mol*K)'), + H298 = (1.36,'kcal/mol'), + S298 = (-33.92,'cal/(mol*K)'), ), - shortDesc = u"""Cs-CtCtCsCs BOZZELLI =3D Cs/Cs3/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 561, - label = "Cs-CbCtCsCs", + index = 528, + label = "Cs-CtCsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.57,5.98,7.51,8.37,9,9.02,8.34],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (1.16,'kcal/mol','+|-',0.26), - S298 = (-35.26,'cal/(mol*K)','+|-',0.13), + Cpdata = ([4.37,6.79,8.09,8.78,9.19,8.96,7.63],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (2.81,'kcal/mol','+|-',0.27), + S298 = (-35.18,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CbCtCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = u"""Cs-CtCsCsCs BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 562, - label = "Cs-CbCbCsCs", + index = 1834, + label = "Cs-(CtN3t)CsCsCs", + group = +""" +1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +2 Ct 0 {1,S} {3,T} +3 N3t 0 {2,T} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.4,13.4,14.6,15.3,16.3,16.7,17.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (28.3,'kcal/mol','+|-',1.3), + S298 = (-3,'cal/(mol*K)','+|-',1.2), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 529, + label = "Cs-CbCsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 Cb 0 {1,S} +3 Cs 0 {1,S} 4 Cs 0 {1,S} 5 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.57,5.98,7.51,8.37,9,9.02,8.34],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (1.16,'kcal/mol','+|-',0.26), - S298 = (-35.26,'cal/(mol*K)','+|-',0.13), + Cpdata = ([4.37,6.79,8.09,8.78,9.19,8.96,7.63],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (2.81,'kcal/mol','+|-',0.26), + S298 = (-35.18,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCbCsCs BENSON""", + shortDesc = u"""Cs-CbCsCsCs BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 563, - label = "Cs-CdsCdsCdsCs", + index = 530, + label = "Cs-CdsCdsCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 {Cd,CO} 0 {1,S} 3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 564, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs", + index = 531, + label = "Cs-(Cds-Od)(Cds-Od)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 CO 0 {1,S} -4 CO 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} """, thermo = u'Cs-CsCsCsCs', @@ -20592,90 +18498,78 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 565, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cs", + index = 532, + label = "Cs-(Cds-Od)(Cds-Cd)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 566, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs", + index = 533, + label = "Cs-(Cds-Od)(Cds-Cds)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cd 0 {4,D} +6 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)CsCs', + thermo = u'Cs-(Cds-Od)CsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 567, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cs", + index = 534, + label = "Cs-(Cds-Od)(Cds-Cdd)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {4,D} +6 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 568, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs", + index = 535, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {4,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 Od 0 {6,D} """, thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', @@ -20684,374 +18578,334 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 569, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs", + index = 536, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {4,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 570, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cs", + index = 537, + label = "Cs-(Cds-Cd)(Cds-Cd)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} +2 Cd 0 {1,S} 3 Cd 0 {1,S} -4 Cd 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 571, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs", + index = 538, + label = "Cs-(Cds-Cds)(Cds-Cds)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)CsCsCs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.99,6.04,7.43,8.26,8.92,8.96,8.23],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (1.68,'kcal/mol','+|-',0.26), + S298 = (-34.72,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CdCdCsCs BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 572, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cs", + index = 539, + label = "Cs-(Cds-Cdd)(Cds-Cds)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} +6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 573, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs", + index = 540, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} 8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsCs', + thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 574, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 575, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cs", + index = 541, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 576, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs", + index = 542, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 577, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs", + index = 543, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} 8 Od 0 {6,D} -9 C 0 {7,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.73,8.1,9.02,9.53,9.66,9.52,8.93],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (-2.987,'kcal/mol','+|-',0.26), + S298 = (-36.46,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""{C/C2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 578, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", + index = 544, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} 9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 579, - label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 580, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.32,5.86,7.57,8.54,9.22,9.36,8.45],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (2.54,'kcal/mol','+|-',0.26), - S298 = (-33.96,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CdCdCdCs BOZZELLI =3D Cs/Cs2/Cd2 + (Cs/Cs3/Cd - Cs/Cs4)""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 581, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs", + index = 545, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 582, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs", + index = -1, + label = "Cs-C=S(Cds-Cd)CsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cs", + label = "Cs-C=S(Cds-Cds)CsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cd 0 {3,D} +7 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -21059,350 +18913,270 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 583, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs", + index = -1, + label = "Cs-C=S(Cds-Cdd)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 C 0 {8,D} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 584, - label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)CsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} +6 Cdd 0 {3,D} {7,D} +7 Sd 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 585, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)CsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 586, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs", + index = -1, + label = "Cs-C=SC=SCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", + index = 546, + label = "Cs-CtCdsCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Sd 0 {7,D} -10 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CtCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", + index = 547, + label = "Cs-(Cds-Od)CtCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Sd 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 587, - label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", + index = 548, + label = "Cs-(Cds-Cd)CtCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Cds)CtCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 588, - label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs", + index = 549, + label = "Cs-(Cds-Cds)CtCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.99,6.7,8.16,8.92,9.34,9.16,7.14],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (2.99,'kcal/mol','+|-',0.26), + S298 = (-34.8,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CtCdCsCs BOZZELLI =3D Cs/Cs3/Cd + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 589, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs", + index = 550, + label = "Cs-(Cds-Cdd)CtCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs', + thermo = u'Cs-(Cds-Cdd-Cd)CtCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 590, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs", + index = 551, + label = "Cs-(Cds-Cdd-Od)CtCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 591, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)CtCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", + index = 552, + label = "Cs-(Cds-Cdd-Cd)CtCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 Sd 0 {7,D} -11 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CtCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", + label = "Cs-C=SCtCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 Sd 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -21410,180 +19184,143 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", + index = 553, + label = "Cs-CbCdsCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 592, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", + index = 554, + label = "Cs-(Cds-Od)CbCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cd)(Cds-Cd)Cs", + index = 555, + label = "Cs-(Cds-Cd)CbCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cd 0 {1,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)Cs", + index = 556, + label = "Cs-(Cds-Cds)CbCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Sd 0 {2,D} +6 Cd 0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.99,6.7,8.16,8.92,9.34,9.16,7.14],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (2.99,'kcal/mol','+|-',0.26), + S298 = (-34.8,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CbCdCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Cd - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Cs", + index = 557, + label = "Cs-(Cds-Cdd)CbCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} -8 Sd 0 {2,D} +6 Cdd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)CbCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cs", + index = 558, + label = "Cs-(Cds-Cdd-Od)CbCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Sd 0 {6,D} -9 Sd 0 {2,D} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cs", + label = "Cs-(Cds-Cdd-Sd)CbCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} -9 Sd 0 {2,D} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -21591,51 +19328,40 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Cs", + index = 559, + label = "Cs-(Cds-Cdd-Cd)CbCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} -8 Sd 0 {2,D} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", + label = "Cs-C=SCbCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -21643,248 +19369,236 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", + index = 560, + label = "Cs-CtCtCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.57,5.98,7.51,8.37,9,9.02,8.34],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (1.16,'kcal/mol','+|-',0.26), + S298 = (-35.26,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CtCtCsCs BOZZELLI =3D Cs/Cs3/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", + index = 1835, + label = "Cs-(CtN3t)(CtN3t)CsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {4,S} {6,S} {7,S} +2 Ct 0 {1,S} {3,T} +3 N3t 0 {2,T} +4 Ct 0 {1,S} {5,T} +5 N3t 0 {4,T} +6 Cs 0 {1,S} +7 Cs 0 {1,S} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (28.4,'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cd)Cs", + index = 561, + label = "Cs-CbCtCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.57,5.98,7.51,8.37,9,9.02,8.34],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (1.16,'kcal/mol','+|-',0.26), + S298 = (-35.26,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CbCtCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cds)Cs", + index = 562, + label = "Cs-CbCbCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} -4 Cd 0 {1,S} {6,D} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Cs 0 {1,S} -6 Cd 0 {4,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.57,5.98,7.51,8.37,9,9.02,8.34],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (1.16,'kcal/mol','+|-',0.26), + S298 = (-35.26,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CbCbCsCs BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd)Cs", + index = 563, + label = "Cs-CdsCdsCdsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} -4 Cd 0 {1,S} {6,D} -5 Cs 0 {1,S} -6 Cdd 0 {4,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 {Cd,CO} 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Cs", + index = 564, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {6,D} -5 Cs 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, + thermo = u'Cs-CsCsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Cd)Cs", + index = 565, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {6,D} -5 Cs 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} -""", - thermo = None, +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} +5 Cs 0 {1,S} +""", + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SC=SCs", + index = 566, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} 5 Cs 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} -8 Sd 0 {4,D} +6 Cd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 593, - label = "Cs-CtCdsCdsCs", + index = 567, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 594, - label = "Cs-(Cds-Od)(Cds-Od)CtCs", + index = 568, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 Od 0 {6,D} +""", + thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 569, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 C 0 {6,D} """, thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs', shortDesc = u"""""", @@ -21892,461 +19606,425 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 595, - label = "Cs-(Cds-Od)(Cds-Cd)CtCs", + index = 570, + label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} -4 Ct 0 {1,S} +4 Cd 0 {1,S} 5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 596, - label = "Cs-(Cds-Od)(Cds-Cds)CtCs", + index = 571, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {7,D} 5 Cs 0 {1,S} 6 Cd 0 {3,D} +7 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Od)CsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 597, - label = "Cs-(Cds-Od)(Cds-Cdd)CtCs", + index = 572, + label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {7,D} 5 Cs 0 {1,S} 6 Cdd 0 {3,D} +7 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 598, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtCs", + index = 573, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {7,D} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 599, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs", + index = 574, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {7,D} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 600, - label = "Cs-(Cds-Cd)(Cds-Cd)CtCs", + index = 575, + label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} +7 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 601, - label = "Cs-(Cds-Cds)(Cds-Cds)CtCs", + index = 576, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 602, - label = "Cs-(Cds-Cdd)(Cds-Cds)CtCs", + index = 577, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 603, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs", + index = 578, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCs", + index = 579, + label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 604, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs", + index = 580, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.32,5.86,7.57,8.54,9.22,9.36,8.45],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (2.54,'kcal/mol','+|-',0.26), + S298 = (-33.96,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CdCdCdCs BOZZELLI =3D Cs/Cs2/Cd2 + (Cs/Cs3/Cd - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 605, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CtCs", + index = 581, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 606, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCs", + index = 582, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 Od 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 607, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCs", + index = -1, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 Sd 0 {8,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCs", + index = 583, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 C 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCs", + index = 584, + label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 608, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs", + index = 585, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Od 0 {7,D} +10 Od 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cd)CtCs", + index = 586, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Od 0 {7,D} +10 C 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cds)CtCs", + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {3,D} -7 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Sd 0 {7,D} +10 Sd 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -22354,23 +20032,23 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd)CtCs", + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} -7 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Sd 0 {7,D} +10 C 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -22378,353 +20056,307 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtCs", + index = 587, + label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 C 0 {7,D} +10 C 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CtCs", + index = 588, + label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} -8 Sd 0 {2,D} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SCtCs", + index = 589, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 Od 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 609, - label = "Cs-CbCdsCdsCs", + index = 590, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 610, - label = "Cs-(Cds-Od)(Cds-Od)CbCs", + index = 591, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -""", - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 611, - label = "Cs-(Cds-Od)(Cds-Cd)CbCs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 612, - label = "Cs-(Cds-Od)(Cds-Cds)CbCs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 Sd 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 613, - label = "Cs-(Cds-Od)(Cds-Cdd)CbCs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 614, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbCs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 615, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs", + index = 592, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 C 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 616, - label = "Cs-(Cds-Cd)(Cds-Cd)CbCs", + index = -1, + label = "Cs-C=S(Cds-Cd)(Cds-Cd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} +2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} -4 Cb 0 {1,S} +4 Cd 0 {1,S} 5 Cs 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 617, - label = "Cs-(Cds-Cds)(Cds-Cds)CbCs", + index = -1, + label = "Cs-C=S(Cds-Cds)(Cds-Cds)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 618, - label = "Cs-(Cds-Cdd)(Cds-Cds)CbCs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} +6 Cd 0 {3,D} +7 Cd 0 {4,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 619, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs", + index = -1, + label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} +6 Cdd 0 {3,D} +7 Cd 0 {4,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCs", + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} 8 Sd 0 {6,D} +9 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -22732,126 +20364,68 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 620, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} 8 C 0 {6,D} +9 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 621, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -""", - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 622, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 623, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCs", + index = -1, + label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +6 Cdd 0 {3,D} +7 Cdd 0 {4,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCs", + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} +10 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -22859,25 +20433,23 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCs", + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -22885,48 +20457,44 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 624, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cd)CbCs", + label = "Cs-C=SC=S(Cds-Cd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} 5 Cs 0 {1,S} 6 Sd 0 {2,D} +7 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -22934,23 +20502,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cds)CbCs", + label = "Cs-C=SC=S(Cds-Cds)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {6,D} 5 Cs 0 {1,S} -6 Cd 0 {3,D} +6 Cd 0 {4,D} 7 Sd 0 {2,D} +8 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -22958,23 +20524,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd)CbCs", + label = "Cs-C=SC=S(Cds-Cdd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {6,D} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} +6 Cdd 0 {4,D} 7 Sd 0 {2,D} +8 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -22982,24 +20546,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbCs", + label = "Cs-C=SC=S(Cds-Cdd-Sd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} +6 Cdd 0 {4,D} {7,D} 7 Sd 0 {6,D} 8 Sd 0 {2,D} +9 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -23007,24 +20569,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CbCs", + label = "Cs-C=SC=S(Cds-Cdd-Cd)Cs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} 5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} +6 Cdd 0 {4,D} {7,D} 7 C 0 {6,D} 8 Sd 0 {2,D} +9 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -23032,23 +20592,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SCbCs", + label = "Cs-C=SC=SC=SCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 Cs 0 {1,S} 6 Sd 0 {2,D} 7 Sd 0 {3,D} +8 Sd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -23056,428 +20614,378 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 625, - label = "Cs-CtCtCdsCs", + index = 593, + label = "Cs-CtCdsCdsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Ct 0 {1,S} -3 Ct 0 {1,S} +3 {Cd,CO} 0 {1,S} 4 {Cd,CO} 0 {1,S} 5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCtCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 626, - label = "Cs-(Cds-Od)CtCtCs", + index = 594, + label = "Cs-(Cds-Od)(Cds-Od)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Ct 0 {1,S} +3 CO 0 {1,S} 4 Ct 0 {1,S} 5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 627, - label = "Cs-(Cds-Cd)CtCtCs", + index = 595, + label = "Cs-(Cds-Od)(Cds-Cd)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} 4 Ct 0 {1,S} 5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCtCs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 628, - label = "Cs-(Cds-Cds)CtCtCs", + index = 596, + label = "Cs-(Cds-Od)(Cds-Cds)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 Ct 0 {1,S} 5 Cs 0 {1,S} -6 Cd 0 {2,D} +6 Cd 0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.99,7.36,8.89,9.58,9.76,9.16,7.25],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (5.1,'kcal/mol','+|-',0.26), - S298 = (-34.88,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CtCtCdCs BOZZELLI =3D Cs/Cd2/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 629, - label = "Cs-(Cds-Cdd)CtCtCs", + index = 597, + label = "Cs-(Cds-Od)(Cds-Cdd)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 Ct 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} +6 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCtCs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 630, - label = "Cs-(Cds-Cdd-Od)CtCtCs", + index = 598, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 Ct 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCtCs", + index = 599, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 Ct 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 631, - label = "Cs-(Cds-Cdd-Cd)CtCtCs", + index = 600, + label = "Cs-(Cds-Cd)(Cds-Cd)CtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCtCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SCtCtCs", + index = 601, + label = "Cs-(Cds-Cds)(Cds-Cds)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Cs 0 {1,S} -6 Sd 0 {2,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 632, - label = "Cs-CbCtCdsCs", + index = 602, + label = "Cs-(Cds-Cdd)(Cds-Cds)CtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbCtCs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 633, - label = "Cs-(Cds-Od)CbCtCs", + index = 603, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 634, - label = "Cs-(Cds-Cd)CbCtCs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CbCtCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 635, - label = "Cs-(Cds-Cds)CbCtCs", + index = 604, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.99,7.36,8.89,9.58,9.76,9.16,7.25],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (5.1,'kcal/mol','+|-',0.26), - S298 = (-34.88,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 636, - label = "Cs-(Cds-Cdd)CbCtCs", + index = 605, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Cs 0 {1,S} 6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCtCs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 637, - label = "Cs-(Cds-Cdd-Od)CbCtCs", + index = 606, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCtCs", + index = 607, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 638, - label = "Cs-(Cds-Cdd-Cd)CbCtCs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.99,7.36,8.89,9.58,9.76,9.16,7.25],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (5.1,'kcal/mol','+|-',0.26), - S298 = (-34.88,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SCbCtCs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -23485,164 +20993,149 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 639, - label = "Cs-CbCbCdsCs", + index = 608, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)CbCbCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 640, - label = "Cs-(Cds-Od)CbCbCs", + index = -1, + label = "Cs-C=S(Cds-Cd)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Ct 0 {1,S} 5 Cs 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 641, - label = "Cs-(Cds-Cd)CbCbCs", + index = -1, + label = "Cs-C=S(Cds-Cds)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} 5 Cs 0 {1,S} +6 Cd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCbCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 642, - label = "Cs-(Cds-Cds)CbCbCs", + index = -1, + label = "Cs-C=S(Cds-Cdd)CtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.99,7.36,8.89,9.58,9.76,9.16,7.25],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (5.1,'kcal/mol','+|-',0.26), - S298 = (-34.88,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CbCbCdCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cd - Cs/Cs4)""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 643, - label = "Cs-(Cds-Cdd)CbCbCs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} +6 Cdd 0 {3,D} {7,D} +7 Sd 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCbCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 644, - label = "Cs-(Cds-Cdd-Od)CbCbCs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)CtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} 5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbCs", + label = "Cs-C=SC=SCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -23650,1878 +21143,857 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 645, - label = "Cs-(Cds-Cdd-Cd)CbCbCs", + index = 609, + label = "Cs-CbCdsCdsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCbCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SCbCbCs", + index = 610, + label = "Cs-(Cds-Od)(Cds-Od)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 CO 0 {1,S} 4 Cb 0 {1,S} 5 Cs 0 {1,S} -6 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 646, - label = "Cs-CtCtCtCs", + index = 611, + label = "Cs-(Cds-Od)(Cds-Cd)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} +4 Cb 0 {1,S} 5 Cs 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.37,8.11,9.55,10.1,10.03,9.36,6.65],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (6.23,'kcal/mol','+|-',0.26), - S298 = (-35.34,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CtCtCtCs BOZZELLI =3D Cs/Cs2/Ct2 + (Cs/Cs3/Ct - Cs/Cs4)""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 647, - label = "Cs-CbCtCtCs", + index = 612, + label = "Cs-(Cds-Od)(Cds-Cds)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} 5 Cs 0 {1,S} +6 Cd 0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.37,8.11,9.55,10.1,10.03,9.36,6.65],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (6.23,'kcal/mol','+|-',0.26), - S298 = (-35.34,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CbCtCtCs BOZZELLI =3D Cs/Cs2/Cb/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 648, - label = "Cs-CbCbCtCs", + index = 613, + label = "Cs-(Cds-Od)(Cds-Cdd)CbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.37,8.11,9.55,10.1,10.03,9.36,6.65],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (6.43,'kcal/mol','+|-',0.26), - S298 = (-35.34,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CbCbCtCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Ct - Cs/Cs4)""", + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 649, - label = "Cs-CbCbCbCs", + index = 614, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 Od 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.37,8.11,9.55,10.1,10.03,9.36,6.65],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (6.23,'kcal/mol','+|-',0.26), - S298 = (-35.34,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CbCbCbCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cb - Cs/Cs4)""", + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 650, - label = "Cs-CdsCdsCdsCds", + index = 615, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 {Cd,CO} 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 651, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Od)", + index = 616, + label = "Cs-(Cds-Cd)(Cds-Cd)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 CO 0 {1,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-CsCsCsCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 652, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cd)", + index = 617, + label = "Cs-(Cds-Cds)(Cds-Cds)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cd 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 653, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)", + index = 618, + label = "Cs-(Cds-Cdd)(Cds-Cds)CbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 Cd 0 {5,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 654, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd)", + index = 619, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 Cdd 0 {5,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 655, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Od)", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 Cdd 0 {5,D} {7,D} -7 Od 0 {6,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 656, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)", + index = 620, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 Cdd 0 {5,D} {7,D} -7 C 0 {6,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 657, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)(Cds-Cd)", + index = 621, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 658, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)", + index = 622, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cd 0 {4,D} -7 Cd 0 {5,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)CsCs', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 659, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cds)", + index = 623, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} -7 Cd 0 {5,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 660, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cd 0 {5,D} -8 Od 0 {6,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 661, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cd 0 {5,D} -8 C 0 {6,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 662, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cdd)", + index = 624, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} -7 Cdd 0 {5,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 663, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", + index = -1, + label = "Cs-C=S(Cds-Cd)CbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cdd 0 {5,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 664, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + index = -1, + label = "Cs-C=S(Cds-Cds)CbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cdd 0 {5,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 665, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = -1, + label = "Cs-C=S(Cds-Cdd)CbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cdd 0 {5,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 666, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)(Cds-Cd)", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)CbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 Sd 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 667, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)CbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cd 0 {5,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)CsCsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 668, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", + index = -1, + label = "Cs-C=SC=SCbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cdd 0 {5,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 669, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)", + index = 625, + label = "Cs-CtCtCdsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cdd 0 {5,D} {9,D} -9 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsCs', + thermo = u'Cs-(Cds-Cds)CtCtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 670, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", + index = 626, + label = "Cs-(Cds-Od)CtCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cdd 0 {5,D} {9,D} -9 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 671, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", + index = 627, + label = "Cs-(Cds-Cd)CtCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} -8 Cdd 0 {5,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + thermo = u'Cs-(Cds-Cds)CtCtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 672, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)", + index = 628, + label = "Cs-(Cds-Cds)CtCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} {9,D} -8 Cdd 0 {5,D} {10,D} -9 Od 0 {7,D} -10 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.99,7.36,8.89,9.58,9.76,9.16,7.25],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (5.1,'kcal/mol','+|-',0.26), + S298 = (-34.88,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CtCtCdCs BOZZELLI =3D Cs/Cd2/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 673, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + index = 629, + label = "Cs-(Cds-Cdd)CtCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} {9,D} -8 Cdd 0 {5,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cdd-Cd)CtCtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 674, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = 630, + label = "Cs-(Cds-Cdd-Od)CtCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} {9,D} -8 Cdd 0 {5,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 675, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", + index = -1, + label = "Cs-(Cds-Cdd-Sd)CtCtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} -8 Cdd 0 {5,D} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 676, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", + index = 631, + label = "Cs-(Cds-Cdd-Cd)CtCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + thermo = u'Cs-(Cds-Cds)CtCtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 677, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + index = -1, + label = "Cs-C=SCtCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 678, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = 632, + label = "Cs-CbCtCdsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)CbCtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 679, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = 633, + label = "Cs-(Cds-Od)CbCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 680, - label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd)", + index = 634, + label = "Cs-(Cds-Cd)CbCtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Cds)CbCtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 681, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} -9 Cd 0 {5,D} -""", - thermo = u'Cs-CsCsCsCs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 682, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} -9 Cdd 0 {5,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 683, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} -9 Cdd 0 {5,D} {10,D} -10 Od 0 {9,D} -""", - thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} -9 Cdd 0 {5,D} {10,D} -10 Sd 0 {9,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 684, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} -9 Cdd 0 {5,D} {10,D} -10 C 0 {9,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 685, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} -9 Cdd 0 {5,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 686, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {10,D} -9 Cdd 0 {5,D} {11,D} -10 Od 0 {8,D} -11 Od 0 {9,D} -""", - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 687, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {10,D} -9 Cdd 0 {5,D} {11,D} -10 Od 0 {8,D} -11 C 0 {9,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {10,D} -9 Cdd 0 {5,D} {11,D} -10 Sd 0 {8,D} -11 Sd 0 {9,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {10,D} -9 Cdd 0 {5,D} {11,D} -10 Sd 0 {8,D} -11 C 0 {9,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 688, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {10,D} -9 Cdd 0 {5,D} {11,D} -10 C 0 {8,D} -11 C 0 {9,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 689, - label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} -9 Cdd 0 {5,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 690, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Cdd 0 {5,D} {12,D} -10 Od 0 {7,D} -11 Od 0 {8,D} -12 Od 0 {9,D} -""", - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 691, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Cdd 0 {5,D} {12,D} -10 Od 0 {7,D} -11 Od 0 {8,D} -12 C 0 {9,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 692, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Cdd 0 {5,D} {12,D} -10 Od 0 {7,D} -11 C 0 {8,D} -12 C 0 {9,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Cdd 0 {5,D} {12,D} -10 Sd 0 {7,D} -11 Sd 0 {8,D} -12 Sd 0 {9,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Cdd 0 {5,D} {12,D} -10 Sd 0 {7,D} -11 Sd 0 {8,D} -12 C 0 {9,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Cdd 0 {5,D} {12,D} -10 Sd 0 {7,D} -11 C 0 {8,D} -12 C 0 {9,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 693, - label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Cdd 0 {5,D} {12,D} -10 C 0 {7,D} -11 C 0 {8,D} -12 C 0 {9,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 694, - label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} -9 Cdd 0 {5,D} -""", - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 695, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Od 0 {6,D} -11 Od 0 {7,D} -12 Od 0 {8,D} -13 Od 0 {9,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 696, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Od 0 {6,D} -11 Od 0 {7,D} -12 Od 0 {8,D} -13 C 0 {9,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 697, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Od 0 {6,D} -11 Od 0 {7,D} -12 C 0 {8,D} -13 C 0 {9,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 698, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Od 0 {6,D} -11 C 0 {7,D} -12 C 0 {8,D} -13 C 0 {9,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Sd 0 {6,D} -11 Sd 0 {7,D} -12 Sd 0 {8,D} -13 Sd 0 {9,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Sd 0 {6,D} -11 Sd 0 {7,D} -12 Sd 0 {8,D} -13 C 0 {9,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Sd 0 {6,D} -11 Sd 0 {7,D} -12 C 0 {8,D} -13 C 0 {9,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Sd 0 {6,D} -11 C 0 {7,D} -12 C 0 {8,D} -13 C 0 {9,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 699, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 C 0 {6,D} -11 C 0 {7,D} -12 C 0 {8,D} -13 C 0 {9,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-C=S(Cds-Cd)(Cds-Cd)(Cds-Cd)", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} -6 Sd 0 {2,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cds)", + index = 635, + label = "Cs-(Cds-Cds)CbCtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cd 0 {5,D} -9 Sd 0 {2,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cd 0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.99,7.36,8.89,9.58,9.76,9.16,7.25],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (5.1,'kcal/mol','+|-',0.26), + S298 = (-34.88,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd)", + index = 636, + label = "Cs-(Cds-Cdd)CbCtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cdd 0 {5,D} -9 Sd 0 {2,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)CbCtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)", + index = 637, + label = "Cs-(Cds-Cdd-Od)CbCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cdd 0 {5,D} {9,D} -9 Sd 0 {8,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cdd-Sd)CbCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cdd 0 {5,D} {9,D} -9 C 0 {8,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -25529,53 +22001,45 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", + index = 638, + label = "Cs-(Cds-Cdd-Cd)CbCtCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} -8 Cdd 0 {5,D} -9 Sd 0 {2,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.99,7.36,8.89,9.58,9.76,9.16,7.25],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (5.1,'kcal/mol','+|-',0.26), + S298 = (-34.88,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + label = "Cs-C=SCbCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {11,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} {9,D} -8 Cdd 0 {5,D} {10,D} -9 Sd 0 {7,D} -10 Sd 0 {8,D} -11 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -25583,197 +22047,143 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + index = 639, + label = "Cs-CbCbCdsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {11,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} {9,D} -8 Cdd 0 {5,D} {10,D} -9 Sd 0 {7,D} -10 C 0 {8,D} -11 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbCbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = 640, + label = "Cs-(Cds-Od)CbCbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {11,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} {9,D} -8 Cdd 0 {5,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} -11 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", + index = 641, + label = "Cs-(Cds-Cd)CbCbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} -8 Cdd 0 {5,D} -9 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbCbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + index = 642, + label = "Cs-(Cds-Cds)CbCbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {12,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 Sd 0 {6,D} -10 Sd 0 {7,D} -11 Sd 0 {8,D} -12 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cd 0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.99,7.36,8.89,9.58,9.76,9.16,7.25],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (5.1,'kcal/mol','+|-',0.26), + S298 = (-34.88,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CbCbCdCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cd - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + index = 643, + label = "Cs-(Cds-Cdd)CbCbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {12,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 Sd 0 {6,D} -10 Sd 0 {7,D} -11 C 0 {8,D} -12 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)CbCbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = 644, + label = "Cs-(Cds-Cdd-Od)CbCbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {12,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 Sd 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} -12 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + label = "Cs-(Cds-Cdd-Sd)CbCbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {12,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} -12 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -25781,49 +22191,40 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cd)(Cds-Cd)", + index = 645, + label = "Cs-(Cds-Cdd-Cd)CbCbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} -5 Cd 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbCbCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=S(Cds-Cds)(Cds-Cds)", + label = "Cs-C=SCbCbCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cd 0 {4,D} -7 Cd 0 {5,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -25831,482 +22232,406 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd)(Cds-Cds)", + index = 646, + label = "Cs-CtCtCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} -7 Cd 0 {5,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.37,8.11,9.55,10.1,10.03,9.36,6.65],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (6.23,'kcal/mol','+|-',0.26), + S298 = (-35.34,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CtCtCtCs BOZZELLI =3D Cs/Cs2/Ct2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cds)", + index = 647, + label = "Cs-CbCtCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {10,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cd 0 {5,D} -8 Sd 0 {6,D} -9 Sd 0 {2,D} -10 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.37,8.11,9.55,10.1,10.03,9.36,6.65],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (6.23,'kcal/mol','+|-',0.26), + S298 = (-35.34,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CbCtCtCs BOZZELLI =3D Cs/Cs2/Cb/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cds)", + index = 648, + label = "Cs-CbCbCtCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {10,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cd 0 {5,D} -8 C 0 {6,D} -9 Sd 0 {2,D} -10 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.37,8.11,9.55,10.1,10.03,9.36,6.65],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (6.43,'kcal/mol','+|-',0.26), + S298 = (-35.34,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CbCbCtCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd)(Cds-Cdd)", + index = 649, + label = "Cs-CbCbCbCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} -7 Cdd 0 {5,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.37,8.11,9.55,10.1,10.03,9.36,6.65],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (6.23,'kcal/mol','+|-',0.26), + S298 = (-35.34,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CbCbCbCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cb - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)", + index = 650, + label = "Cs-CdsCdsCdsCds", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {11,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cdd 0 {5,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} -10 Sd 0 {2,D} -11 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 {Cd,CO} 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 {Cd,CO} 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)", + index = 651, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Od)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {11,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cdd 0 {5,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} -11 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 CO 0 {1,S} """, - thermo = None, + thermo = u'Cs-CsCsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + index = 652, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {11,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cdd 0 {5,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} -11 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 Cd 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SC=S(Cds-Cd)", + index = 653, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} -8 Sd 0 {4,D} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 Cd 0 {1,S} {6,D} +6 Cd 0 {5,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SC=S(Cds-Cds)", + index = 654, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} -4 Cd 0 {1,S} {9,D} -5 Cd 0 {1,S} {6,D} -6 Cd 0 {5,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} -9 Sd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 Cd 0 {1,S} {6,D} +6 Cdd 0 {5,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SC=S(Cds-Cdd)", + index = 655, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Od)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} -4 Cd 0 {1,S} {9,D} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} 5 Cd 0 {1,S} {6,D} -6 Cdd 0 {5,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} -9 Sd 0 {4,D} +6 Cdd 0 {5,D} {7,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SC=S(Cds-Cdd-Sd)", + index = 656, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {10,D} -5 Cd 0 {1,S} {6,D} -6 Cdd 0 {5,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} -10 Sd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 Cd 0 {1,S} {6,D} +6 Cdd 0 {5,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SC=S(Cds-Cdd-Cd)", + index = 657, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)(Cds-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {10,D} -5 Cd 0 {1,S} {6,D} -6 Cdd 0 {5,D} {7,D} -7 C 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} -10 Sd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} +5 Cd 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SC=SC=S", + index = 658, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Sd 0 {2,D} -7 Sd 0 {3,D} -8 Sd 0 {4,D} -9 Sd 0 {5,D} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cd 0 {4,D} +7 Cd 0 {5,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 700, - label = "Cs-CtCdsCdsCds", + index = 659, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cds)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 {Cd,CO} 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} +7 Cd 0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 701, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct", + index = 660, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} {8,D} +7 Cd 0 {5,D} +8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 702, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Ct", + index = 661, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} -5 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} {8,D} +7 Cd 0 {5,D} +8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 703, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct", + index = 662, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cdd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} +7 Cdd 0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 704, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Ct", + index = 663, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 CO 0 {1,S} 4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cdd 0 {4,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} {8,D} +7 Cdd 0 {5,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 705, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Ct", + index = 664, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 CO 0 {1,S} 4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} {8,D} +7 Cdd 0 {5,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)', shortDesc = u"""""", @@ -26314,193 +22639,297 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 706, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct", + index = 665, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 CO 0 {1,S} 4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} {8,D} +7 Cdd 0 {5,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 707, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Ct", + index = 666, + label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)(Cds-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} 4 Cd 0 {1,S} -5 Ct 0 {1,S} +5 Cd 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 708, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct", + index = 667, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} +5 Cd 0 {1,S} {8,D} 6 Cd 0 {3,D} 7 Cd 0 {4,D} +8 Cd 0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Od)CsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 709, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Ct", + index = 668, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} 7 Cd 0 {4,D} +8 Cdd 0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 710, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct", + index = 669, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} 7 Cd 0 {4,D} -8 Od 0 {6,D} +8 Cdd 0 {5,D} {9,D} +9 Od 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 711, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct", + index = 670, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} 7 Cd 0 {4,D} -8 C 0 {6,D} +8 Cdd 0 {5,D} {9,D} +9 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 712, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Ct", + index = 671, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} 7 Cdd 0 {4,D} +8 Cdd 0 {5,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 713, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct", + index = 672, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} +7 Cdd 0 {4,D} {9,D} +8 Cdd 0 {5,D} {10,D} +9 Od 0 {7,D} +10 Od 0 {8,D} +""", + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 673, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} +7 Cdd 0 {4,D} {9,D} +8 Cdd 0 {5,D} {10,D} +9 Od 0 {7,D} +10 C 0 {8,D} +""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 674, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} +7 Cdd 0 {4,D} {9,D} +8 Cdd 0 {5,D} {10,D} +9 C 0 {7,D} +10 C 0 {8,D} +""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 675, + label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +5 Cd 0 {1,S} {8,D} +6 Cdd 0 {3,D} +7 Cdd 0 {4,D} +8 Cdd 0 {5,D} +""", + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 676, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cdd 0 {3,D} {9,D} +7 Cdd 0 {4,D} {10,D} +8 Cdd 0 {5,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 Od 0 {8,D} +""", + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 677, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cdd 0 {3,D} {9,D} +7 Cdd 0 {4,D} {10,D} +8 Cdd 0 {5,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 C 0 {8,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", @@ -26508,175 +22937,162 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 714, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct", + index = 678, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cdd 0 {3,D} {9,D} +7 Cdd 0 {4,D} {10,D} +8 Cdd 0 {5,D} {11,D} +9 Od 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 715, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", + index = 679, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cdd 0 {3,D} {9,D} +7 Cdd 0 {4,D} {10,D} +8 Cdd 0 {5,D} {11,D} +9 C 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 716, - label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct", + index = 680, + label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cd 0 {1,S} 4 Cd 0 {1,S} -5 Ct 0 {1,S} +5 Cd 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 717, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct", + index = 681, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} +5 Cd 0 {1,S} {9,D} 6 Cd 0 {2,D} 7 Cd 0 {3,D} 8 Cd 0 {4,D} +9 Cd 0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-CsCsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 718, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct", + index = 682, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} +5 Cd 0 {1,S} {9,D} 6 Cd 0 {2,D} 7 Cd 0 {3,D} -8 Cdd 0 {4,D} +8 Cd 0 {4,D} +9 Cdd 0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 719, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct", + index = 683, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cd 0 {4,D} +9 Cdd 0 {5,D} {10,D} +10 Od 0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cdd-Od)CsCsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cd 0 {4,D} +9 Cdd 0 {5,D} {10,D} +10 Sd 0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -26684,131 +23100,121 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 720, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct", + index = 684, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cd 0 {4,D} +9 Cdd 0 {5,D} {10,D} +10 C 0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 721, - label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct", + index = 685, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} +5 Cd 0 {1,S} {9,D} 6 Cd 0 {2,D} -7 Cdd 0 {3,D} +7 Cd 0 {3,D} 8 Cdd 0 {4,D} +9 Cdd 0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 722, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct", + index = 686, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} +5 Cd 0 {1,S} {9,D} 6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} +7 Cd 0 {3,D} 8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} +9 Cdd 0 {5,D} {11,D} 10 Od 0 {8,D} +11 Od 0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 723, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct", + index = 687, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} +5 Cd 0 {1,S} {9,D} 6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} +7 Cd 0 {3,D} 8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} +9 Cdd 0 {5,D} {11,D} +10 Od 0 {8,D} +11 C 0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} +5 Cd 0 {1,S} {9,D} 6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} +7 Cd 0 {3,D} 8 Cdd 0 {4,D} {10,D} -9 Sd 0 {7,D} +9 Cdd 0 {5,D} {11,D} 10 Sd 0 {8,D} +11 Sd 0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -26816,26 +23222,24 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} +5 Cd 0 {1,S} {9,D} 6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} +7 Cd 0 {3,D} 8 Cdd 0 {4,D} {10,D} -9 Sd 0 {7,D} -10 C 0 {8,D} +9 Cdd 0 {5,D} {11,D} +10 Sd 0 {8,D} +11 C 0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -26843,163 +23247,151 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 724, - label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", + index = 688, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} +5 Cd 0 {1,S} {9,D} 6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} +7 Cd 0 {3,D} 8 Cdd 0 {4,D} {10,D} -9 C 0 {7,D} +9 Cdd 0 {5,D} {11,D} 10 C 0 {8,D} +11 C 0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 725, - label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct", + index = 689, + label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} +5 Cd 0 {1,S} {9,D} +6 Cd 0 {2,D} 7 Cdd 0 {3,D} 8 Cdd 0 {4,D} +9 Cdd 0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 726, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct", + index = 690, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {9,D} +5 Cd 0 {1,S} {9,D} +6 Cd 0 {2,D} 7 Cdd 0 {3,D} {10,D} 8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} +9 Cdd 0 {5,D} {12,D} 10 Od 0 {7,D} 11 Od 0 {8,D} +12 Od 0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 727, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct", + index = 691, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {9,D} +5 Cd 0 {1,S} {9,D} +6 Cd 0 {2,D} 7 Cdd 0 {3,D} {10,D} 8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} +9 Cdd 0 {5,D} {12,D} 10 Od 0 {7,D} -11 C 0 {8,D} +11 Od 0 {8,D} +12 C 0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 728, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", + index = 692, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {9,D} +5 Cd 0 {1,S} {9,D} +6 Cd 0 {2,D} 7 Cdd 0 {3,D} {10,D} 8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} +9 Cdd 0 {5,D} {12,D} +10 Od 0 {7,D} 11 C 0 {8,D} +12 C 0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {9,D} +5 Cd 0 {1,S} {9,D} +6 Cd 0 {2,D} 7 Cdd 0 {3,D} {10,D} 8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} +9 Cdd 0 {5,D} {12,D} 10 Sd 0 {7,D} 11 Sd 0 {8,D} +12 Sd 0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -27007,27 +23399,25 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {9,D} +5 Cd 0 {1,S} {9,D} +6 Cd 0 {2,D} 7 Cdd 0 {3,D} {10,D} 8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} +9 Cdd 0 {5,D} {12,D} 10 Sd 0 {7,D} -11 C 0 {8,D} +11 Sd 0 {8,D} +12 C 0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -27035,27 +23425,25 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {9,D} +5 Cd 0 {1,S} {9,D} +6 Cd 0 {2,D} 7 Cdd 0 {3,D} {10,D} 8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 C 0 {7,D} +9 Cdd 0 {5,D} {12,D} +10 Sd 0 {7,D} 11 C 0 {8,D} +12 C 0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -27063,204 +23451,183 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 729, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", + index = 693, + label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {9,D} +5 Cd 0 {1,S} {9,D} +6 Cd 0 {2,D} 7 Cdd 0 {3,D} {10,D} 8 Cdd 0 {4,D} {11,D} -9 C 0 {6,D} +9 Cdd 0 {5,D} {12,D} 10 C 0 {7,D} 11 C 0 {8,D} +12 C 0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-C=S(Cds-Cd)(Cds-Cd)Ct", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Ct 0 {1,S} -6 Sd 0 {2,D} -""", - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)Ct", + index = 694, + label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} +9 Cdd 0 {5,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Ct", + index = 695, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cdd 0 {2,D} {10,D} +7 Cdd 0 {3,D} {11,D} +8 Cdd 0 {4,D} {12,D} +9 Cdd 0 {5,D} {13,D} +10 Od 0 {6,D} +11 Od 0 {7,D} +12 Od 0 {8,D} +13 Od 0 {9,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ct", + index = 696, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Sd 0 {6,D} -9 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cdd 0 {2,D} {10,D} +7 Cdd 0 {3,D} {11,D} +8 Cdd 0 {4,D} {12,D} +9 Cdd 0 {5,D} {13,D} +10 Od 0 {6,D} +11 Od 0 {7,D} +12 Od 0 {8,D} +13 C 0 {9,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ct", + index = 697, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} -9 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cdd 0 {2,D} {10,D} +7 Cdd 0 {3,D} {11,D} +8 Cdd 0 {4,D} {12,D} +9 Cdd 0 {5,D} {13,D} +10 Od 0 {6,D} +11 Od 0 {7,D} +12 C 0 {8,D} +13 C 0 {9,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Ct", + index = 698, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cdd 0 {2,D} {10,D} +7 Cdd 0 {3,D} {11,D} +8 Cdd 0 {4,D} {12,D} +9 Cdd 0 {5,D} {13,D} +10 Od 0 {6,D} +11 C 0 {7,D} +12 C 0 {8,D} +13 C 0 {9,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} -10 Sd 0 {2,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cdd 0 {2,D} {10,D} +7 Cdd 0 {3,D} {11,D} +8 Cdd 0 {4,D} {12,D} +9 Cdd 0 {5,D} {13,D} +10 Sd 0 {6,D} +11 Sd 0 {7,D} +12 Sd 0 {8,D} +13 Sd 0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -27268,26 +23635,26 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cdd 0 {2,D} {10,D} +7 Cdd 0 {3,D} {11,D} +8 Cdd 0 {4,D} {12,D} +9 Cdd 0 {5,D} {13,D} +10 Sd 0 {6,D} +11 Sd 0 {7,D} +12 Sd 0 {8,D} +13 C 0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -27295,26 +23662,26 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cdd 0 {2,D} {10,D} +7 Cdd 0 {3,D} {11,D} +8 Cdd 0 {4,D} {12,D} +9 Cdd 0 {5,D} {13,D} +10 Sd 0 {6,D} +11 Sd 0 {7,D} +12 C 0 {8,D} +13 C 0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -27322,23 +23689,26 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=S(Cds-Cd)Ct", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} -5 Ct 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cdd 0 {2,D} {10,D} +7 Cdd 0 {3,D} {11,D} +8 Cdd 0 {4,D} {12,D} +9 Cdd 0 {5,D} {13,D} +10 Sd 0 {6,D} +11 C 0 {7,D} +12 C 0 {8,D} +13 C 0 {9,D} """, thermo = None, shortDesc = u"""""", @@ -27346,49 +23716,46 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cds)Ct", + index = 699, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} -4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cd 0 {4,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Cdd 0 {2,D} {10,D} +7 Cdd 0 {3,D} {11,D} +8 Cdd 0 {4,D} {12,D} +9 Cdd 0 {5,D} {13,D} +10 C 0 {6,D} +11 C 0 {7,D} +12 C 0 {8,D} +13 C 0 {9,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd)Ct", + label = "Cs-C=S(Cds-Cd)(Cds-Cd)(Cds-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} -4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cdd 0 {4,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Cd 0 {1,S} +5 Cd 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27396,25 +23763,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Ct", + label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cds)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} +7 Cd 0 {4,D} +8 Cd 0 {5,D} +9 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27422,25 +23786,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Cd)Ct", + label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} +7 Cd 0 {4,D} +8 Cdd 0 {5,D} +9 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27448,24 +23809,23 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SC=SCt", + label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} -8 Sd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} +7 Cd 0 {4,D} +8 Cdd 0 {5,D} {9,D} +9 Sd 0 {8,D} +10 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -27473,505 +23833,483 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 730, - label = "Cs-CbCdsCdsCds", + index = -1, + label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 {Cd,CO} 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} +7 Cd 0 {4,D} +8 Cdd 0 {5,D} {9,D} +9 C 0 {8,D} +10 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 731, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb", + index = -1, + label = "Cs-C=S(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} +7 Cdd 0 {4,D} +8 Cdd 0 {5,D} +9 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 732, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cb", + index = -1, + label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} -5 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {11,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} +7 Cdd 0 {4,D} {9,D} +8 Cdd 0 {5,D} {10,D} +9 Sd 0 {7,D} +10 Sd 0 {8,D} +11 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 733, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb", + index = -1, + label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {11,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} +7 Cdd 0 {4,D} {9,D} +8 Cdd 0 {5,D} {10,D} +9 Sd 0 {7,D} +10 C 0 {8,D} +11 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 734, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cb", + index = -1, + label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cdd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {11,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cd 0 {3,D} +7 Cdd 0 {4,D} {9,D} +8 Cdd 0 {5,D} {10,D} +9 C 0 {7,D} +10 C 0 {8,D} +11 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 735, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cb", + index = -1, + label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cdd 0 {3,D} +7 Cdd 0 {4,D} +8 Cdd 0 {5,D} +9 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 736, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {12,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cdd 0 {3,D} {9,D} +7 Cdd 0 {4,D} {10,D} +8 Cdd 0 {5,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 Sd 0 {8,D} +12 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 737, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cb", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {12,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cdd 0 {3,D} {9,D} +7 Cdd 0 {4,D} {10,D} +8 Cdd 0 {5,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 C 0 {8,D} +12 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 738, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {12,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cdd 0 {3,D} {9,D} +7 Cdd 0 {4,D} {10,D} +8 Cdd 0 {5,D} {11,D} +9 Sd 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} +12 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 739, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cb", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {12,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cd 0 {1,S} {8,D} +6 Cdd 0 {3,D} {9,D} +7 Cdd 0 {4,D} {10,D} +8 Cdd 0 {5,D} {11,D} +9 C 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} +12 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 740, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb", + index = -1, + label = "Cs-C=SC=S(Cds-Cd)(Cds-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} +5 Cd 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 741, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb", + index = -1, + label = "Cs-C=SC=S(Cds-Cds)(Cds-Cds)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cd 0 {4,D} +7 Cd 0 {5,D} +8 Sd 0 {2,D} +9 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 742, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cb", + index = -1, + label = "Cs-C=SC=S(Cds-Cdd)(Cds-Cds)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} +7 Cd 0 {5,D} +8 Sd 0 {2,D} +9 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 743, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb", + index = -1, + label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cds)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {10,D} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} {8,D} +7 Cd 0 {5,D} +8 Sd 0 {6,D} +9 Sd 0 {2,D} +10 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 744, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb", + index = -1, + label = "Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cds)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {10,D} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} {8,D} +7 Cd 0 {5,D} +8 C 0 {6,D} +9 Sd 0 {2,D} +10 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 745, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", + index = -1, + label = "Cs-C=SC=S(Cds-Cdd)(Cds-Cdd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} -""", - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 746, - label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} +7 Cdd 0 {5,D} +8 Sd 0 {2,D} +9 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 747, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb", + index = -1, + label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {11,D} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} {8,D} +7 Cdd 0 {5,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} +10 Sd 0 {2,D} +11 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 748, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb", + index = -1, + label = "Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {11,D} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} {8,D} +7 Cdd 0 {5,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} +11 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 749, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb", + index = -1, + label = "Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {11,D} +4 Cd 0 {1,S} {6,D} +5 Cd 0 {1,S} {7,D} +6 Cdd 0 {4,D} {8,D} +7 Cdd 0 {5,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} +11 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cb", + label = "Cs-C=SC=SC=S(Cds-Cd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} +8 Sd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -27979,131 +24317,116 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 750, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb", + index = -1, + label = "Cs-C=SC=SC=S(Cds-Cds)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Cd 0 {1,S} {6,D} +6 Cd 0 {5,D} +7 Sd 0 {2,D} +8 Sd 0 {3,D} +9 Sd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 751, - label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb", + index = -1, + label = "Cs-C=SC=SC=S(Cds-Cdd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Cd 0 {1,S} {6,D} +6 Cdd 0 {5,D} +7 Sd 0 {2,D} +8 Sd 0 {3,D} +9 Sd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 752, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb", + index = -1, + label = "Cs-C=SC=SC=S(Cds-Cdd-Sd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 Od 0 {8,D} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {10,D} +5 Cd 0 {1,S} {6,D} +6 Cdd 0 {5,D} {7,D} +7 Sd 0 {6,D} +8 Sd 0 {2,D} +9 Sd 0 {3,D} +10 Sd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 753, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb", + index = -1, + label = "Cs-C=SC=SC=S(Cds-Cdd-Cd)", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {10,D} +5 Cd 0 {1,S} {6,D} +6 Cdd 0 {5,D} {7,D} +7 C 0 {6,D} +8 Sd 0 {2,D} +9 Sd 0 {3,D} +10 Sd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", + label = "Cs-C=SC=SC=SC=S", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Sd 0 {7,D} -10 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {1,S} {9,D} +6 Sd 0 {2,D} +7 Sd 0 {3,D} +8 Sd 0 {4,D} +9 Sd 0 {5,D} """, thermo = None, shortDesc = u"""""", @@ -28111,529 +24434,442 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", + index = 700, + label = "Cs-CtCdsCdsCds", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Sd 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 {Cd,CO} 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 754, - label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", + index = 701, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 755, - label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb", + index = 702, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 756, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb", + index = 703, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Ct 0 {1,S} +6 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 757, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb", + index = 704, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Ct 0 {1,S} +6 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 758, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", + index = 705, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Ct 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", + index = 706, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 Sd 0 {7,D} -11 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Ct 0 {1,S} +6 Cdd 0 {4,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", + index = 707, + label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 Sd 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} +5 Ct 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", + index = 708, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ct 0 {1,S} +6 Cd 0 {3,D} +7 Cd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 759, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", + index = 709, + label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} +7 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cd)(Cds-Cd)Cb", + index = 710, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cb 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)Cb", + index = 711, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Cb", + index = 712, + label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} +5 Ct 0 {1,S} 6 Cdd 0 {3,D} -7 Cd 0 {4,D} -8 Sd 0 {2,D} +7 Cdd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cb", + index = 713, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} +5 Ct 0 {1,S} 6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Sd 0 {6,D} -9 Sd 0 {2,D} +7 Cdd 0 {4,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cb", + index = 714, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} +5 Ct 0 {1,S} 6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} -9 Sd 0 {2,D} +7 Cdd 0 {4,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Cb", + index = 715, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} -8 Sd 0 {2,D} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", + index = 716, + label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} +5 Ct 0 {1,S} +""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = u"""""", + longDesc = +u""" + """, - thermo = None, +) + +entry( + index = 717, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cd 0 {4,D} +""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", + index = 718, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", + index = 719, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 Od 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=S(Cds-Cd)Cb", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} -5 Cb 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 Sd 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -28641,126 +24877,116 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cds)Cb", + index = 720, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cd 0 {4,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 C 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd)Cb", + index = 721, + label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cdd 0 {4,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Cb", + index = 722, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Od 0 {7,D} +10 Od 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Cd)Cb", + index = 723, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Od 0 {7,D} +10 C 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SC=SCb", + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} -8 Sd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Sd 0 {7,D} +10 Sd 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -28768,284 +24994,286 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 760, - label = "Cs-CtCtCdsCds", + index = -1, + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 {Cd,CO} 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Sd 0 {7,D} +10 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 761, - label = "Cs-(Cds-Od)(Cds-Od)CtCt", + index = 724, + label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 C 0 {7,D} +10 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 762, - label = "Cs-(Cds-Od)(Cds-Cd)CtCt", + index = 725, + label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCt', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 763, - label = "Cs-(Cds-Od)(Cds-Cds)CtCt", + index = 726, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 Od 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 764, - label = "Cs-(Cds-Od)(Cds-Cdd)CtCt", + index = 727, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 765, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtCt", + index = 728, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 766, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 Sd 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 767, - label = "Cs-(Cds-Cd)(Cds-Cd)CtCt", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 768, - label = "Cs-(Cds-Cds)(Cds-Cds)CtCt", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.61,7.3,8.97,9.69,9.84,9.42,7.36],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (5.48,'kcal/mol','+|-',0.26), - S298 = (-34.5,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CtCtCdCd BOZZELLI =3D Cs/Cs/Cd/Ct2 + (Cs/Cs3/Cd - Cs/Cs4)""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 769, - label = "Cs-(Cds-Cdd)(Cds-Cds)CtCt", + index = 729, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 C 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 770, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt", + index = -1, + label = "Cs-C=S(Cds-Cd)(Cds-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Cd 0 {1,S} +5 Ct 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCt", + label = "Cs-C=S(Cds-Cds)(Cds-Cds)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ct 0 {1,S} +6 Cd 0 {3,D} +7 Cd 0 {4,D} +8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29053,126 +25281,113 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 771, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt", + index = -1, + label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} +6 Cdd 0 {3,D} +7 Cd 0 {4,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 772, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CtCt", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 Sd 0 {6,D} +9 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 773, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCt", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 C 0 {6,D} +9 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 774, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCt", + index = -1, + label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +6 Cdd 0 {3,D} +7 Cdd 0 {4,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCt", + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} +10 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29180,25 +25395,23 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCt", + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -29206,48 +25419,44 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 775, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cd)CtCt", + label = "Cs-C=SC=S(Cds-Cd)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Ct 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} 5 Ct 0 {1,S} 6 Sd 0 {2,D} +7 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29255,23 +25464,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cds)CtCt", + label = "Cs-C=SC=S(Cds-Cds)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {6,D} 5 Ct 0 {1,S} -6 Cd 0 {3,D} +6 Cd 0 {4,D} 7 Sd 0 {2,D} +8 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29279,23 +25486,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd)CtCt", + label = "Cs-C=SC=S(Cds-Cdd)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {6,D} 5 Ct 0 {1,S} -6 Cdd 0 {3,D} +6 Cdd 0 {4,D} 7 Sd 0 {2,D} +8 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29303,24 +25508,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtCt", + label = "Cs-C=SC=S(Cds-Cdd-Sd)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} 5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} +6 Cdd 0 {4,D} {7,D} 7 Sd 0 {6,D} 8 Sd 0 {2,D} +9 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29328,24 +25531,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CtCt", + label = "Cs-C=SC=S(Cds-Cdd-Cd)Ct", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} 5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} +6 Cdd 0 {4,D} {7,D} 7 C 0 {6,D} 8 Sd 0 {2,D} +9 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -29353,23 +25554,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SCtCt", + label = "Cs-C=SC=SC=SCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 Ct 0 {1,S} 6 Sd 0 {2,D} 7 Sd 0 {3,D} +8 Sd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -29377,486 +25576,442 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 776, - label = "Cs-CbCtCdsCds", + index = 730, + label = "Cs-CbCdsCdsCds", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 Ct 0 {1,S} +3 {Cd,CO} 0 {1,S} 4 {Cd,CO} 0 {1,S} 5 {Cd,CO} 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 777, - label = "Cs-(Cds-Od)(Cds-Od)CbCt", + index = 731, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 CO 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} +4 CO 0 {1,S} +5 Cb 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 778, - label = "Cs-(Cds-Od)(Cds-Cd)CbCt", + index = 732, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} +5 Cb 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCt', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 779, - label = "Cs-(Cds-Od)(Cds-Cds)CbCt", + index = 733, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {3,D} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cb 0 {1,S} +6 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 780, - label = "Cs-(Cds-Od)(Cds-Cdd)CbCt", + index = 734, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cb 0 {1,S} +6 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 781, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbCt", + index = 735, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cb 0 {1,S} +6 Cdd 0 {4,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 782, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt", + index = 736, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 Cb 0 {1,S} +6 Cdd 0 {4,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCt', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 783, - label = "Cs-(Cds-Cd)(Cds-Cd)CbCt", + index = 737, + label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} +2 CO 0 {1,S} 3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} +4 Cd 0 {1,S} +5 Cb 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 784, - label = "Cs-(Cds-Cds)(Cds-Cds)CbCt", + index = 738, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cd 0 {3,D} +7 Cd 0 {4,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.61,7.3,8.97,9.69,9.84,9.42,7.36],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (5.48,'kcal/mol','+|-',0.26), - S298 = (-34.5,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CbCtCdCd BOZZELLI =3D Cs/Cs/Cb/Cd2 + (Cs/Cs3/Ct - Cs/Cs4)""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 785, - label = "Cs-(Cds-Cdd)(Cds-Cds)CbCt", + index = 739, + label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} +7 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 786, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt", + index = 740, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} 8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCt", + index = 741, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Sd 0 {6,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 787, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt", + index = 742, + label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} +7 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 788, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCt", + index = 743, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 789, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCt", + index = 744, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} 8 Od 0 {6,D} -9 Od 0 {7,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 790, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCt", + index = 745, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 C 0 {6,D} 9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCt", + index = 746, + label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} +5 Cb 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCt", + index = 747, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cd 0 {4,D} +""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 748, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 791, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt", + index = 749, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 Od 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cd)CbCt", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 Sd 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -29864,121 +26019,116 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)CbCt", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {3,D} -7 Sd 0 {2,D} + index = 750, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 C 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)CbCt", + index = 751, + label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} -7 Sd 0 {2,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbCt", + index = 752, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Od 0 {7,D} +10 Od 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CbCt", + index = 753, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Od 0 {7,D} +10 C 0 {8,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SCbCt", + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Sd 0 {7,D} +10 Sd 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -29986,284 +26136,286 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 792, - label = "Cs-CbCbCdsCds", + index = -1, + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 {Cd,CO} 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Sd 0 {7,D} +10 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 793, - label = "Cs-(Cds-Od)(Cds-Od)CbCb", + index = 754, + label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 C 0 {7,D} +10 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 794, - label = "Cs-(Cds-Od)(Cds-Cd)CbCb", + index = 755, + label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCb', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 795, - label = "Cs-(Cds-Od)(Cds-Cds)CbCb", + index = 756, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 Od 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 796, - label = "Cs-(Cds-Od)(Cds-Cdd)CbCb", + index = 757, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 797, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbCb", + index = 758, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 798, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 Sd 0 {8,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 799, - label = "Cs-(Cds-Cd)(Cds-Cd)CbCb", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 800, - label = "Cs-(Cds-Cds)(Cds-Cds)CbCb", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.61,7.3,8.97,9.69,9.84,9.42,7.36],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), - H298 = (5.48,'kcal/mol','+|-',0.26), - S298 = (-34.5,'cal/(mol*K)','+|-',0.13), - ), - shortDesc = u"""Cs-CbCbCdCd BOZZELLI =3D Cs/Cs/Cb2/Cd + (Cs/Cs3/Cd - Cs/Cs4)""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 801, - label = "Cs-(Cds-Cdd)(Cds-Cds)CbCb", + index = 759, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 C 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 802, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb", + index = -1, + label = "Cs-C=S(Cds-Cd)(Cds-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Cd 0 {1,S} +5 Cb 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCb", + label = "Cs-C=S(Cds-Cds)(Cds-Cds)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cd 0 {3,D} +7 Cd 0 {4,D} +8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -30271,126 +26423,113 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 803, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb", + index = -1, + label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} +6 Cdd 0 {3,D} +7 Cd 0 {4,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 804, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCb", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Cb 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 Sd 0 {6,D} +9 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 805, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCb", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 C 0 {6,D} +9 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 806, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCb", + index = -1, + label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +6 Cdd 0 {3,D} +7 Cdd 0 {4,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCb", + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} +10 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -30398,25 +26537,23 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCb", + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -30424,48 +26561,44 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 807, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cd)CbCb", + label = "Cs-C=SC=S(Cds-Cd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} 5 Cb 0 {1,S} 6 Sd 0 {2,D} +7 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -30473,23 +26606,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cds)CbCb", + label = "Cs-C=SC=S(Cds-Cds)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {6,D} 5 Cb 0 {1,S} -6 Cd 0 {3,D} +6 Cd 0 {4,D} 7 Sd 0 {2,D} +8 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -30497,23 +26628,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd)CbCb", + label = "Cs-C=SC=S(Cds-Cdd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {6,D} 5 Cb 0 {1,S} -6 Cdd 0 {3,D} +6 Cdd 0 {4,D} 7 Sd 0 {2,D} +8 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -30521,24 +26650,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbCb", + label = "Cs-C=SC=S(Cds-Cdd-Sd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} 5 Cb 0 {1,S} -6 Cdd 0 {3,D} {7,D} +6 Cdd 0 {4,D} {7,D} 7 Sd 0 {6,D} 8 Sd 0 {2,D} +9 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -30546,24 +26673,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CbCb", + label = "Cs-C=SC=S(Cds-Cdd-Cd)Cb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} 5 Cb 0 {1,S} -6 Cdd 0 {3,D} {7,D} +6 Cdd 0 {4,D} {7,D} 7 C 0 {6,D} 8 Sd 0 {2,D} +9 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -30571,23 +26696,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SCbCb", + label = "Cs-C=SC=SC=SCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +4 Cd 0 {1,S} {8,D} 5 Cb 0 {1,S} 6 Sd 0 {2,D} 7 Sd 0 {3,D} +8 Sd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -30595,43 +26718,76 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 808, - label = "Cs-CtCtCtCds", + index = 760, + label = "Cs-CtCtCdsCds", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Ct 0 {1,S} 3 Ct 0 {1,S} -4 Ct 0 {1,S} +4 {Cd,CO} 0 {1,S} 5 {Cd,CO} 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCtCt', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 809, - label = "Cs-(Cds-Od)CtCtCt", + index = 761, + label = "Cs-(Cds-Od)(Cds-Od)CtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Ct 0 {1,S} +3 CO 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 762, + label = "Cs-(Cds-Od)(Cds-Cd)CtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCt', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 763, + label = "Cs-(Cds-Od)(Cds-Cds)CtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 Ct 0 {1,S} 5 Ct 0 {1,S} +6 Cd 0 {3,D} """, thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", @@ -30639,91 +26795,149 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cd)CtCtCt", + index = 764, + label = "Cs-(Cds-Od)(Cds-Cdd)CtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} +""", + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 765, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 Od 0 {6,D} +""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 766, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} +""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCt', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 767, + label = "Cs-(Cds-Cd)(Cds-Cd)CtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Ct 0 {1,S} +3 Cd 0 {1,S} 4 Ct 0 {1,S} 5 Ct 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 810, - label = "Cs-(Cds-Cds)CtCtCt", + index = 768, + label = "Cs-(Cds-Cds)(Cds-Cds)CtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Ct 0 {1,S} 6 Cd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.61,7.3,8.97,9.69,9.84,9.42,7.36],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (5.48,'kcal/mol','+|-',0.26), + S298 = (-34.5,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CtCtCdCd BOZZELLI =3D Cs/Cs/Cd/Ct2 + (Cs/Cs3/Cd - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 811, - label = "Cs-(Cds-Cdd)CtCtCt", + index = 769, + label = "Cs-(Cds-Cdd)(Cds-Cds)CtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Ct 0 {1,S} 6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCtCt', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 812, - label = "Cs-(Cds-Cdd-Od)CtCtCt", + index = 770, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Od 0 {6,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", @@ -30731,23 +26945,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCtCt", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -30755,206 +26967,241 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 813, - label = "Cs-(Cds-Cdd-Cd)CtCtCt", + index = 771, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CtCtCt', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SCtCtCt", + index = 772, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CtCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 814, - label = "Cs-CbCtCtCds", + index = 773, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 {Cd,CO} 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)CbCtCt', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 815, - label = "Cs-(Cds-Od)CbCtCt", + index = 774, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCt', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 816, - label = "Cs-(Cds-Cd)CbCtCt", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)CbCtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 817, - label = "Cs-(Cds-Cds)CbCtCt", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 818, - label = "Cs-(Cds-Cdd)CbCtCt", + index = 775, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCtCt', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 819, - label = "Cs-(Cds-Cdd-Od)CbCtCt", + index = -1, + label = "Cs-C=S(Cds-Cd)CtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Sd 0 {2,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-C=S(Cds-Cds)CtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cd 0 {3,D} +7 Sd 0 {2,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-C=S(Cds-Cdd)CtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} 4 Ct 0 {1,S} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCtCt", + label = "Cs-C=S(Cds-Cdd-Sd)CtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} 4 Ct 0 {1,S} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 Sd 0 {6,D} +8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -30962,46 +27209,42 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 820, - label = "Cs-(Cds-Cdd-Cd)CbCtCt", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)CtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} 4 Ct 0 {1,S} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SCbCtCt", + label = "Cs-C=SC=SCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Ct 0 {1,S} 5 Ct 0 {1,S} 6 Sd 0 {2,D} +7 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -31009,413 +27252,383 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 821, - label = "Cs-CbCbCtCds", + index = 776, + label = "Cs-CbCtCdsCds", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} +3 Ct 0 {1,S} +4 {Cd,CO} 0 {1,S} 5 {Cd,CO} 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCbCt', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 822, - label = "Cs-(Cds-Od)CbCbCt", + index = 777, + label = "Cs-(Cds-Od)(Cds-Od)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cb 0 {1,S} +3 CO 0 {1,S} 4 Cb 0 {1,S} 5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 823, - label = "Cs-(Cds-Cd)CbCbCt", + index = 778, + label = "Cs-(Cds-Od)(Cds-Cd)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} 4 Cb 0 {1,S} 5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCbCt', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 824, - label = "Cs-(Cds-Cds)CbCbCt", + index = 779, + label = "Cs-(Cds-Od)(Cds-Cds)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 Cb 0 {1,S} 5 Ct 0 {1,S} -6 Cd 0 {2,D} +6 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 825, - label = "Cs-(Cds-Cdd)CbCbCt", + index = 780, + label = "Cs-(Cds-Od)(Cds-Cdd)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 Cb 0 {1,S} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} +6 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCbCt', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 826, - label = "Cs-(Cds-Cdd-Od)CbCbCt", + index = 781, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 Cb 0 {1,S} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbCt", + index = 782, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} 4 Cb 0 {1,S} 5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 827, - label = "Cs-(Cds-Cdd-Cd)CbCbCt", + index = 783, + label = "Cs-(Cds-Cd)(Cds-Cd)CbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cb 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCbCt', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SCbCbCt", + index = 784, + label = "Cs-(Cds-Cds)(Cds-Cds)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Cb 0 {1,S} 5 Ct 0 {1,S} -6 Sd 0 {2,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.61,7.3,8.97,9.69,9.84,9.42,7.36],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (5.48,'kcal/mol','+|-',0.26), + S298 = (-34.5,'cal/(mol*K)','+|-',0.13), + ), + shortDesc = u"""Cs-CbCtCdCd BOZZELLI =3D Cs/Cs/Cb/Cd2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 828, - label = "Cs-CbCbCbCds", + index = 785, + label = "Cs-(Cds-Cdd)(Cds-Cds)CbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 {Cd,CO} 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbCbCb', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 829, - label = "Cs-(Cds-Od)CbCbCb", + index = 786, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 830, - label = "Cs-(Cds-Cd)CbCbCb", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CbCbCb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 831, - label = "Cs-(Cds-Cds)CbCbCb", + index = 787, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 832, - label = "Cs-(Cds-Cdd)CbCbCb", + index = 788, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Cb 0 {1,S} -5 Cb 0 {1,S} +5 Ct 0 {1,S} 6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCbCb', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 833, - label = "Cs-(Cds-Cdd-Od)CbCbCb", + index = 789, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbCb", + index = 790, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 834, - label = "Cs-(Cds-Cdd-Cd)CbCbCb", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Cd 0 {1,S} {7,D} 4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)CbCbCb', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SCbCbCb", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -31423,3169 +27636,2764 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 835, - label = "Cs-CtCtCtCt", + index = 791, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 836, - label = "Cs-CbCtCtCt", + index = -1, + label = "Cs-C=S(Cds-Cd)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Cb 0 {1,S} 5 Ct 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CtCtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 837, - label = "Cs-CbCbCtCt", + index = -1, + label = "Cs-C=S(Cds-Cds)CbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} 5 Ct 0 {1,S} +6 Cd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 838, - label = "Cs-CbCbCbCt", + index = -1, + label = "Cs-C=S(Cds-Cdd)CbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 839, - label = "Cs-CbCbCbCb", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)CbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 Sd 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 840, - label = "Cs-CCCOs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)CbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-CsCsCsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 841, - label = "Cs-CsCsCsOs", + index = -1, + label = "Cs-C=SC=SCbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.33,6.19,7.25,7.7,8.2,8.24,8.24],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), - H298 = (-6.6,'kcal/mol','+|-',0.4), - S298 = (-33.56,'cal/(mol*K)','+|-',0.2), - ), - shortDesc = u"""Cs-OCsCsCs BENSON !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 842, - label = "Cs-CdsCsCsOs", + index = 792, + label = "Cs-CbCbCdsCds", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 {Cd,CO} 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsCsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 843, - label = "Cs-(Cds-Od)CsCsOs", + index = 793, + label = "Cs-(Cds-Od)(Cds-Od)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +3 CO 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.99,6.04,7.43,8.26,8.92,8.96,8.23],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), - H298 = (-3.6,'kcal/mol','+|-',0.4), - S298 = (-34.72,'cal/(mol*K)','+|-',0.2), - ), - shortDesc = u"""Cs-OCOCsCs Hf BENSON S,Cp =3D C/Cd/C3""", + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 844, - label = "Cs-(Cds-Cd)CsCsOs", + index = 794, + label = "Cs-(Cds-Od)(Cds-Cd)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsCsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 845, - label = "Cs-(Cds-Cds)CsCsOs", + index = 795, + label = "Cs-(Cds-Od)(Cds-Cds)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cd 0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.63,6.79,7.95,8.4,8.8,8.44,8.44],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), - H298 = (-6.6,'kcal/mol','+|-',0.4), - S298 = (-32.56,'cal/(mol*K)','+|-',0.2), - ), - shortDesc = u"""Cs-OCdCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 846, - label = "Cs-(Cds-Cdd)CsCsOs", + index = 796, + label = "Cs-(Cds-Od)(Cds-Cdd)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsCsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 847, - label = "Cs-(Cds-Cdd-Od)CsCsOs", + index = 797, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {7,D} 7 Od 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.39,9.66,10.03,10.07,9.64,9.26,8.74],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), - H298 = (-9.725,'kcal/mol','+|-',0.4), - S298 = (-36.5,'cal/(mol*K)','+|-',0.2), - ), - shortDesc = u"""{C/CCO/O/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 848, - label = "Cs-(Cds-Cdd-Cd)CsCsOs", + index = 798, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CsCsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 849, - label = "Cs-OsCtCsCs", + index = 799, + label = "Cs-(Cds-Cd)(Cds-Cd)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsCsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 850, - label = "Cs-CbCsCsOs", + index = 800, + label = "Cs-(Cds-Cds)(Cds-Cds)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.63,6.79,7.95,8.4,8.8,8.44,8.44],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), - H298 = (-6.6,'kcal/mol','+|-',0.4), - S298 = (-32.56,'cal/(mol*K)','+|-',0.2), + Cpdata = ([3.61,7.3,8.97,9.69,9.84,9.42,7.36],'cal/(mol*K)','+|-',[0.13,0.13,0.13,0.13,0.13,0.13,0.13]), + H298 = (5.48,'kcal/mol','+|-',0.26), + S298 = (-34.5,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-OCbCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = u"""Cs-CbCbCdCd BOZZELLI =3D Cs/Cs/Cb2/Cd + (Cs/Cs3/Cd - Cs/Cs4)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 851, - label = "Cs-CdsCdsCsOs", + index = 801, + label = "Cs-(Cds-Cdd)(Cds-Cds)CbCb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 852, - label = "Cs-(Cds-Od)(Cds-Od)CsOs", + index = 802, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Od 0 {6,D} """, - thermo = u'Cs-CsCsCsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 853, - label = "Cs-(Cds-Od)(Cds-Cd)CsOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCb", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 854, - label = "Cs-(Cds-Od)(Cds-Cds)CsOs", + index = 803, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)CsCsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 855, - label = "Cs-(Cds-Od)(Cds-Cdd)CsOs", + index = 804, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 856, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CsOs", + index = 805, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 857, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs", + index = 806, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 858, - label = "Cs-(Cds-Cd)(Cds-Cd)CsOs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 859, - label = "Cs-(Cds-Cds)(Cds-Cds)CsOs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.61,5.98,7.51,8.37,9,9.02,8.34],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), - H298 = (-8.01,'kcal/mol','+|-',0.4), - S298 = (-34.34,'cal/(mol*K)','+|-',0.2), - ), - shortDesc = u"""Cs-OCdCdCs Hf jwb 697 S,Cp from C/Cd2/C2""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 860, - label = "Cs-(Cds-Cdd)(Cds-Cds)CsOs", + index = 807, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 861, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs", + index = -1, + label = "Cs-C=S(Cds-Cd)CbCb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 862, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs", + index = -1, + label = "Cs-C=S(Cds-Cds)CbCb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 863, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CsOs", + index = -1, + label = "Cs-C=S(Cds-Cdd)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 864, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 Sd 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 865, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsOs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)CbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 866, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs", + index = -1, + label = "Cs-C=SC=SCbCb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 867, - label = "Cs-CtCdsCsOs", + index = 808, + label = "Cs-CtCtCtCds", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 {Cd,CO} 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCsOs', + thermo = u'Cs-(Cds-Cds)CtCtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 868, - label = "Cs-(Cds-Od)CtCsOs", + index = 809, + label = "Cs-(Cds-Od)CtCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 869, - label = "Cs-(Cds-Cd)CtCsOs", + index = -1, + label = "Cs-(Cds-Cd)CtCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 870, - label = "Cs-(Cds-Cds)CtCsOs", + index = 810, + label = "Cs-(Cds-Cds)CtCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} 6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 871, - label = "Cs-(Cds-Cdd)CtCsOs", + index = 811, + label = "Cs-(Cds-Cdd)CtCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCsOs', + thermo = u'Cs-(Cds-Cdd-Cd)CtCtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 872, - label = "Cs-(Cds-Cdd-Od)CtCsOs", + index = 812, + label = "Cs-(Cds-Cdd-Od)CtCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 873, - label = "Cs-(Cds-Cdd-Cd)CtCsOs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)CtCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 813, + label = "Cs-(Cds-Cdd-Cd)CtCtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CtCsOs', + thermo = u'Cs-(Cds-Cds)CtCtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 874, - label = "Cs-CbCdsCsOs", + index = -1, + label = "Cs-C=SCtCtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Sd 0 {2,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 814, + label = "Cs-CbCtCtCds", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 {Cd,CO} 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCsOs', + thermo = u'Cs-(Cds-Cds)CbCtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 875, - label = "Cs-(Cds-Od)CbCsOs", + index = 815, + label = "Cs-(Cds-Od)CbCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 876, - label = "Cs-(Cds-Cd)CbCsOs", + index = 816, + label = "Cs-(Cds-Cd)CbCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCsOs', + thermo = u'Cs-(Cds-Cds)CbCtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 877, - label = "Cs-(Cds-Cds)CbCsOs", + index = 817, + label = "Cs-(Cds-Cds)CbCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} 6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 878, - label = "Cs-(Cds-Cdd)CbCsOs", + index = 818, + label = "Cs-(Cds-Cdd)CbCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCsOs', + thermo = u'Cs-(Cds-Cdd-Cd)CbCtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 879, - label = "Cs-(Cds-Cdd-Od)CbCsOs", + index = 819, + label = "Cs-(Cds-Cdd-Od)CbCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-(Cds-Cdd-Sd)CbCtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 820, + label = "Cs-(Cds-Cdd-Cd)CbCtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} +""", + thermo = u'Cs-(Cds-Cds)CbCtCt', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-C=SCbCtCt", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} +6 Sd 0 {2,D} +""", + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 880, - label = "Cs-(Cds-Cdd-Cd)CbCsOs", + index = 821, + label = "Cs-CbCbCtCds", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 {Cd,CO} 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCsOs', + thermo = u'Cs-(Cds-Cds)CbCbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 881, - label = "Cs-CtCtCsOs", + index = 822, + label = "Cs-(Cds-Od)CbCbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +2 CO 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 882, - label = "Cs-CbCtCsOs", + index = 823, + label = "Cs-(Cds-Cd)CbCbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCsOs', + thermo = u'Cs-(Cds-Cds)CbCbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 883, - label = "Cs-CbCbCsOs", + index = 824, + label = "Cs-(Cds-Cds)CbCbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} +2 Cd 0 {1,S} {6,D} 3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 884, - label = "Cs-CdsCdsCdsOs", + index = 825, + label = "Cs-(Cds-Cdd)CbCbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cdd-Cd)CbCbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 885, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Os", + index = 826, + label = "Cs-(Cds-Cdd-Od)CbCbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-CsCsCsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 886, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Os", + index = -1, + label = "Cs-(Cds-Cdd-Sd)CbCbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 887, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os", + index = 827, + label = "Cs-(Cds-Cdd-Cd)CbCbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Os 0 {1,S} -6 Cd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)CsOs', + thermo = u'Cs-(Cds-Cds)CbCbCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 888, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Os", + index = -1, + label = "Cs-C=SCbCbCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Os 0 {1,S} -6 Cdd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ct 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 889, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Os", + index = 828, + label = "Cs-CbCbCbCds", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Os 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 {Cd,CO} 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', + thermo = u'Cs-(Cds-Cds)CbCbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 890, - label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os", + index = 829, + label = "Cs-(Cds-Od)CbCbCb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Os 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 891, - label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Os", + index = 830, + label = "Cs-(Cds-Cd)CbCbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Os 0 {1,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)CbCbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 892, - label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os", + index = 831, + label = "Cs-(Cds-Cds)CbCbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)CsCsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 893, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Os", + index = 832, + label = "Cs-(Cds-Cdd)CbCbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cdd-Cd)CbCbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 894, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os", + index = 833, + label = "Cs-(Cds-Cdd-Od)CbCbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Od 0 {6,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 895, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os", + index = -1, + label = "Cs-(Cds-Cdd-Sd)CbCbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 896, - label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Os", + index = 834, + label = "Cs-(Cds-Cdd-Cd)CbCbCb", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os', + thermo = u'Cs-(Cds-Cds)CbCbCb', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 897, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os", + index = -1, + label = "Cs-C=SCbCbCb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 898, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os", + index = 835, + label = "Cs-CtCtCtCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 899, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", + index = 836, + label = "Cs-CbCtCtCt", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)CtCtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 900, - label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Os", + index = 837, + label = "Cs-CbCbCtCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Os 0 {1,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 901, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os", + index = 838, + label = "Cs-CbCbCbCt", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ct 0 {1,S} """, - thermo = u'Cs-CsCsCsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 902, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Os", + index = 839, + label = "Cs-CbCbCbCb", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 903, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os", + index = 840, + label = "Cs-CCCOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', + thermo = u'Cs-CsCsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 904, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os", + index = 841, + label = "Cs-CsCsCsOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.33,6.19,7.25,7.7,8.2,8.24,8.24],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), + H298 = (-6.6,'kcal/mol','+|-',0.4), + S298 = (-33.56,'cal/(mol*K)','+|-',0.2), + ), + shortDesc = u"""Cs-OCsCsCs BENSON !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 905, - label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Os", + index = 842, + label = "Cs-CdsCsCsOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 {Cd,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os', + thermo = u'Cs-(Cds-Cds)CsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 906, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os", + index = 843, + label = "Cs-(Cds-Od)CsCsOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.99,6.04,7.43,8.26,8.92,8.96,8.23],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), + H298 = (-3.6,'kcal/mol','+|-',0.4), + S298 = (-34.72,'cal/(mol*K)','+|-',0.2), + ), + shortDesc = u"""Cs-OCOCsCs Hf BENSON S,Cp =3D C/Cd/C3""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) - -entry( - index = 907, - label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} + +entry( + index = 844, + label = "Cs-(Cds-Cd)CsCsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)CsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 908, - label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", + index = 845, + label = "Cs-(Cds-Cds)CsCsOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} +6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.63,6.79,7.95,8.4,8.8,8.44,8.44],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), + H298 = (-6.6,'kcal/mol','+|-',0.4), + S298 = (-32.56,'cal/(mol*K)','+|-',0.2), + ), + shortDesc = u"""Cs-OCdCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 909, - label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Os", + index = 846, + label = "Cs-(Cds-Cdd)CsCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os', + thermo = u'Cs-(Cds-Cdd-Cd)CsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 910, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os", + index = 847, + label = "Cs-(Cds-Cdd-Od)CsCsOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 Od 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.39,9.66,10.03,10.07,9.64,9.26,8.74],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), + H298 = (-9.725,'kcal/mol','+|-',0.4), + S298 = (-36.5,'cal/(mol*K)','+|-',0.2), + ), + shortDesc = u"""{C/CCO/O/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 911, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os", + index = 848, + label = "Cs-(Cds-Cdd-Cd)CsCsOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)CsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 912, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", + index = 849, + label = "Cs-OsCtCsCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Os 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)CsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 913, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", + index = 850, + label = "Cs-CbCsCsOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.63,6.79,7.95,8.4,8.8,8.44,8.44],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), + H298 = (-6.6,'kcal/mol','+|-',0.4), + S298 = (-32.56,'cal/(mol*K)','+|-',0.2), + ), + shortDesc = u"""Cs-OCbCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 914, - label = "Cs-CtCdsCdsOs", + index = 851, + label = "Cs-CdsCdsCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} +2 {Cd,CO} 0 {1,S} 3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 915, - label = "Cs-(Cds-Od)(Cds-Od)CtOs", + index = 852, + label = "Cs-(Cds-Od)(Cds-Od)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 CO 0 {1,S} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', + thermo = u'Cs-CsCsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 916, - label = "Cs-(Cds-Od)(Cds-Cd)CtOs", + index = 853, + label = "Cs-(Cds-Od)(Cds-Cd)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 917, - label = "Cs-(Cds-Od)(Cds-Cds)CtOs", + index = 854, + label = "Cs-(Cds-Od)(Cds-Cds)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Od)CsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 918, - label = "Cs-(Cds-Od)(Cds-Cdd)CtOs", + index = 855, + label = "Cs-(Cds-Od)(Cds-Cdd)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 919, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtOs", + index = 856, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 920, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs", + index = 857, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 921, - label = "Cs-(Cds-Cd)(Cds-Cd)CtOs", + index = 858, + label = "Cs-(Cds-Cd)(Cds-Cd)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cd 0 {1,S} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 922, - label = "Cs-(Cds-Cds)(Cds-Cds)CtOs", + index = 859, + label = "Cs-(Cds-Cds)(Cds-Cds)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cd 0 {2,D} 7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.61,5.98,7.51,8.37,9,9.02,8.34],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), + H298 = (-8.01,'kcal/mol','+|-',0.4), + S298 = (-34.34,'cal/(mol*K)','+|-',0.2), + ), + shortDesc = u"""Cs-OCdCdCs Hf jwb 697 S,Cp from C/Cd2/C2""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 923, - label = "Cs-(Cds-Cdd)(Cds-Cds)CtOs", + index = 860, + label = "Cs-(Cds-Cdd)(Cds-Cds)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} 7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 924, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs", + index = 861, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} 8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 925, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs", + index = 862, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} 8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 926, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CtOs", + index = 863, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} 7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 927, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtOs", + index = 864, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 Od 0 {6,D} 9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 928, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtOs", + index = 865, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 Od 0 {6,D} 9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 929, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs", + index = 866, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 C 0 {6,D} 9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 930, - label = "Cs-CbCdsCdsOs", + index = 867, + label = "Cs-CtCdsCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} +2 Ct 0 {1,S} 3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 931, - label = "Cs-(Cds-Od)(Cds-Od)CbOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} -""", - thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 932, - label = "Cs-(Cds-Od)(Cds-Cd)CbOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} -""", - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbOs', + thermo = u'Cs-(Cds-Cds)CtCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 933, - label = "Cs-(Cds-Od)(Cds-Cds)CbOs", + index = 868, + label = "Cs-(Cds-Od)CtCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {3,D} -""", - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 934, - label = "Cs-(Cds-Od)(Cds-Cdd)CbOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} -""", - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 935, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} -""", - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 936, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} -""", - thermo = u'Cs-(Cds-Od)(Cds-Cds)CbOs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 937, - label = "Cs-(Cds-Cd)(Cds-Cd)CbOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 938, - label = "Cs-(Cds-Cds)(Cds-Cds)CbOs", + index = 869, + label = "Cs-(Cds-Cd)CtCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 939, - label = "Cs-(Cds-Cdd)(Cds-Cds)CbOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} -""", - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 940, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 941, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} +2 Cd 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', + thermo = u'Cs-(Cds-Cds)CtCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 942, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CbOs", + index = 870, + label = "Cs-(Cds-Cds)CtCsOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} +6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 943, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbOs", + index = 871, + label = "Cs-(Cds-Cdd)CtCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} +6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cdd-Cd)CtCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 944, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbOs", + index = 872, + label = "Cs-(Cds-Cdd-Od)CtCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 945, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs", + index = 873, + label = "Cs-(Cds-Cdd-Cd)CtCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', + thermo = u'Cs-(Cds-Cds)CtCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 946, - label = "Cs-CtCtCdsOs", + index = 874, + label = "Cs-CbCdsCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} +2 Cb 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCtOs', + thermo = u'Cs-(Cds-Cds)CbCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 947, - label = "Cs-(Cds-Od)CtCtOs", + index = 875, + label = "Cs-(Cds-Od)CbCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 948, - label = "Cs-(Cds-Cd)CtCtOs", + index = 876, + label = "Cs-(Cds-Cd)CbCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCtOs', + thermo = u'Cs-(Cds-Cds)CbCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 949, - label = "Cs-(Cds-Cds)CtCtOs", + index = 877, + label = "Cs-(Cds-Cds)CbCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 950, - label = "Cs-(Cds-Cdd)CtCtOs", + index = 878, + label = "Cs-(Cds-Cdd)CbCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCtOs', + thermo = u'Cs-(Cds-Cdd-Cd)CbCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 951, - label = "Cs-(Cds-Cdd-Od)CtCtOs", + index = 879, + label = "Cs-(Cds-Cdd-Od)CbCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 952, - label = "Cs-(Cds-Cdd-Cd)CtCtOs", + index = 880, + label = "Cs-(Cds-Cdd-Cd)CbCsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CtCtOs', + thermo = u'Cs-(Cds-Cds)CbCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 953, - label = "Cs-CbCtCdsOs", + index = 881, + label = "Cs-CtCtCsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} +""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 882, + label = "Cs-CbCtCsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} +""", + thermo = u'Cs-(Cds-Cds)CtCsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 883, + label = "Cs-CbCbCsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {1,S} +""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 884, + label = "Cs-CdsCdsCdsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} +2 {Cd,CO} 0 {1,S} +3 {Cd,CO} 0 {1,S} 4 {Cd,CO} 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCtOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 954, - label = "Cs-(Cds-Od)CbCtOs", + index = 885, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Od)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)CtOs', + thermo = u'Cs-CsCsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 955, - label = "Cs-(Cds-Cd)CbCtOs", + index = 886, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCtOs', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 956, - label = "Cs-(Cds-Cds)CbCtOs", + index = 887, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} 5 Os 0 {1,S} -6 Cd 0 {2,D} +6 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Od)(Cds-Od)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 957, - label = "Cs-(Cds-Cdd)CbCtOs", + index = 888, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} 5 Os 0 {1,S} -6 Cdd 0 {2,D} +6 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCtOs', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 958, - label = "Cs-(Cds-Cdd-Od)CbCtOs", + index = 889, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} 5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {4,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 959, - label = "Cs-(Cds-Cdd-Cd)CbCtOs", + index = 890, + label = "Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} 5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {4,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CbCtOs', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 960, - label = "Cs-CbCbCdsOs", + index = 891, + label = "Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCbOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 961, - label = "Cs-(Cds-Od)CbCbOs", + index = 892, + label = "Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Os 0 {1,S} +6 Cd 0 {3,D} +7 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Od)CsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 962, - label = "Cs-(Cds-Cd)CbCbOs", + index = 893, + label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Os 0 {1,S} +6 Cdd 0 {3,D} +7 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)CbCbOs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 963, - label = "Cs-(Cds-Cds)CbCbOs", + index = 894, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Os 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 964, - label = "Cs-(Cds-Cdd)CbCbOs", + index = 895, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Os 0 {1,S} -6 Cdd 0 {2,D} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCbOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 965, - label = "Cs-(Cds-Cdd-Od)CbCbOs", + index = 896, + label = "Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {3,D} +7 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 966, - label = "Cs-(Cds-Cdd-Cd)CbCbOs", + index = 897, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)CbCbOs', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 967, - label = "Cs-CtCtCtOs", + index = 898, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Os 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} +""", + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 899, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Os 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} +""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 900, + label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} 5 Os 0 {1,S} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', @@ -34594,65 +30402,89 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 968, - label = "Cs-CbCtCtOs", + index = 901, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} 5 Os 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)CtCtOs', + thermo = u'Cs-CsCsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 969, - label = "Cs-CbCbCtOs", + index = 902, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} +""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 903, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 Od 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', + thermo = u'Cs-(Cds-Cdd-Od)CsCsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 970, - label = "Cs-CbCbCbOs", + index = 904, + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 C 0 {8,D} """, thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", @@ -34660,3058 +30492,2748 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 971, - label = "Cs-CCOsOs", + index = 905, + label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = u'Cs-CsCsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 972, - label = "Cs-CsCsOsOs", + index = 906, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Od 0 {7,D} +10 Od 0 {8,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.8,6.09,7.3,7.78,8.24,8.24,8.24],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), - H298 = (-9.77,'kcal/mol','+|-',0.4), - S298 = (-33.18,'cal/(mol*K)','+|-',0.2), - ), - shortDesc = u"""Cs-OOCsCs BOZZELLI =3D C/C3/O - (C/C2/H2 - C/C/H2/O) !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 973, - label = "Cs-CdsCsOsOs", + index = 907, + label = "Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Od 0 {7,D} +10 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)CsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 974, - label = "Cs-(Cds-Od)CsOsOs", + index = 908, + label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 C 0 {7,D} +10 C 0 {8,D} """, - thermo = u'Cs-CsCsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 975, - label = "Cs-(Cds-Cd)CsOsOs", + index = 909, + label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, - thermo = u'Cs-(Cds-Cds)CsOsOs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 976, - label = "Cs-(Cds-Cds)CsOsOs", + index = 910, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 Od 0 {8,D} """, - thermo = u'Cs-CsCsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 977, - label = "Cs-(Cds-Cdd)CsOsOs", + index = 911, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 Od 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 978, - label = "Cs-(Cds-Cdd-Od)CsOsOs", + index = 912, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Od 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)CsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 979, - label = "Cs-(Cds-Cdd-Cd)CsOsOs", + index = 913, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 C 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, - thermo = u'Cs-(Cds-Cds)CsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 980, - label = "Cs-CdsCdsOsOs", + index = 914, + label = "Cs-CtCdsCdsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} +2 Ct 0 {1,S} 3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} +4 {Cd,CO} 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 981, - label = "Cs-(Cds-Od)(Cds-Od)OsOs", + index = 915, + label = "Cs-(Cds-Od)(Cds-Od)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 CO 0 {1,S} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-CsCsOsOs', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 982, - label = "Cs-(Cds-Od)(Cds-Cd)OsOs", + index = 916, + label = "Cs-(Cds-Od)(Cds-Cd)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 983, - label = "Cs-(Cds-Od)(Cds-Cds)OsOs", + index = 917, + label = "Cs-(Cds-Od)(Cds-Cds)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)CsOsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 984, - label = "Cs-(Cds-Od)(Cds-Cdd)OsOs", + index = 918, + label = "Cs-(Cds-Od)(Cds-Cdd)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 985, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)OsOs", + index = 919, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsOsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 986, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs", + index = 920, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 987, - label = "Cs-(Cds-Cd)(Cds-Cd)OsOs", + index = 921, + label = "Cs-(Cds-Cd)(Cds-Cd)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cd 0 {1,S} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 988, - label = "Cs-(Cds-Cds)(Cds-Cds)OsOs", + index = 922, + label = "Cs-(Cds-Cds)(Cds-Cds)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cd 0 {2,D} 7 Cd 0 {3,D} """, - thermo = u'Cs-CsCsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 989, - label = "Cs-(Cds-Cdd)(Cds-Cds)OsOs", + index = 923, + label = "Cs-(Cds-Cdd)(Cds-Cds)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} 7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 990, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs", + index = 924, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} 8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 991, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs", + index = 925, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} 8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 992, - label = "Cs-(Cds-Cdd)(Cds-Cdd)OsOs", + index = 926, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} 7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 993, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsOs", + index = 927, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 Od 0 {6,D} 9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 994, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsOs", + index = 928, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 Od 0 {6,D} 9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 995, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs", + index = 929, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 C 0 {6,D} 9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 996, - label = "Cs-CtCsOsOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -""", - thermo = u'Cs-(Cds-Cds)CsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 997, - label = "Cs-CtCdsOsOs", + index = 930, + label = "Cs-CbCdsCdsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} +2 Cb 0 {1,S} 3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} +4 {Cd,CO} 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 998, - label = "Cs-(Cds-Od)CtOsOs", + index = 931, + label = "Cs-(Cds-Od)(Cds-Od)CbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} +3 CO 0 {1,S} +4 Cb 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 999, - label = "Cs-(Cds-Cd)CtOsOs", + index = 932, + label = "Cs-(Cds-Od)(Cds-Cd)CbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} +4 Cb 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtOsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1000, - label = "Cs-(Cds-Cds)CtOsOs", + index = 933, + label = "Cs-(Cds-Od)(Cds-Cds)CbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} 5 Os 0 {1,S} -6 Cd 0 {2,D} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1001, - label = "Cs-(Cds-Cdd)CtOsOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -""", - thermo = u'Cs-(Cds-Cdd-Cd)CtOsOs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1002, - label = "Cs-(Cds-Cdd-Od)CtOsOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +6 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1003, - label = "Cs-(Cds-Cdd-Cd)CtOsOs", + index = 934, + label = "Cs-(Cds-Od)(Cds-Cdd)CbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} -""", - thermo = u'Cs-(Cds-Cds)CtOsOs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1004, - label = "Cs-CtCtOsOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -""", - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1005, - label = "Cs-CbCsOsOs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CsOsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1006, - label = "Cs-CbCdsOsOs", + index = 935, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)CbOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CbOsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1007, - label = "Cs-(Cds-Od)CbOsOs", + index = 936, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1008, - label = "Cs-(Cds-Cd)CbOsOs", + index = 937, + label = "Cs-(Cds-Cd)(Cds-Cd)CbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Os 0 {1,S} +3 Cd 0 {1,S} +4 Cb 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1009, - label = "Cs-(Cds-Cds)CbOsOs", + index = 938, + label = "Cs-(Cds-Cds)(Cds-Cds)CbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} 5 Os 0 {1,S} 6 Cd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1010, - label = "Cs-(Cds-Cdd)CbOsOs", + index = 939, + label = "Cs-(Cds-Cdd)(Cds-Cds)CbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbOsOs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1011, - label = "Cs-(Cds-Cdd-Od)CbOsOs", + index = 940, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} 5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1012, - label = "Cs-(Cds-Cdd-Cd)CbOsOs", + index = 941, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} 5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CbOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1013, - label = "Cs-CbCtOsOs", + index = 942, + label = "Cs-(Cds-Cdd)(Cds-Cdd)CbOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CtOsOs', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1014, - label = "Cs-CbCbOsOs", + index = 943, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1015, - label = "Cs-COsOsOs", + index = 944, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Cs-CsOsOsOs', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1016, - label = "Cs-CsOsOsOs", + index = 945, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.33,6.19,7.25,7.7,8.2,8.24,8.24],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), - H298 = (-19,'kcal/mol','+|-',0.4), - S298 = (-33.56,'cal/(mol*K)','+|-',0.2), - ), - shortDesc = u"""Cs-OOOCs BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1017, - label = "Cs-CdsOsOsOs", + index = 946, + label = "Cs-CtCtCdsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 {Cd,CO} 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', + thermo = u'Cs-(Cds-Cds)CtCtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1018, - label = "Cs-(Cds-Od)OsOsOs", + index = 947, + label = "Cs-(Cds-Od)CtCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-CsOsOsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1019, - label = "Cs-(Cds-Cd)OsOsOs", + index = 948, + label = "Cs-(Cds-Cd)CtCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', + thermo = u'Cs-(Cds-Cds)CtCtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1020, - label = "Cs-(Cds-Cds)OsOsOs", + index = 949, + label = "Cs-(Cds-Cds)CtCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cd 0 {2,D} """, - thermo = u'Cs-CsOsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1021, - label = "Cs-(Cds-Cdd)OsOsOs", + index = 950, + label = "Cs-(Cds-Cdd)CtCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)OsOsOs', + thermo = u'Cs-(Cds-Cdd-Cd)CtCtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1022, - label = "Cs-(Cds-Cdd-Od)OsOsOs", + index = 951, + label = "Cs-(Cds-Cdd-Od)CtCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1023, - label = "Cs-(Cds-Cdd-Cd)OsOsOs", + index = 952, + label = "Cs-(Cds-Cdd-Cd)CtCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', + thermo = u'Cs-(Cds-Cds)CtCtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1024, - label = "Cs-CtOsOsOs", + index = 953, + label = "Cs-CbCtCdsOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', + thermo = u'Cs-(Cds-Cds)CbCtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1025, - label = "Cs-CbOsOsOs", + index = 954, + label = "Cs-(Cds-Od)CbCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} +2 CO 0 {1,S} +3 Cb 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', + thermo = u'Cs-(Cds-Od)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1026, - label = "Cs-OsOsOsOs", + index = 955, + label = "Cs-(Cds-Cd)CbCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Ct 0 {1,S} 5 Os 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.33,6.13,7.25,7.7,8.2,8.24,8.24],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), - H298 = (-23,'kcal/mol','+|-',0.4), - S298 = (-35.56,'cal/(mol*K)','+|-',0.2), - ), - shortDesc = u"""Cs-OOOO BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1027, - label = "Cs-COsOsH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -""", - thermo = u'Cs-CsOsOsH', - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1028, - label = "Cs-CsOsOsH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.25,7.1,8.81,9.55,10.31,11.05,11.05],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), - H298 = (-16,'kcal/mol','+|-',0.24), - S298 = (-12.07,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cs-OOCsH BENSON Hf, BOZZELLI C/C3/H - C/C2/O/H !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1029, - label = "Cs-CdsOsOsH", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -""", - thermo = u'Cs-(Cds-Cds)OsOsH', + thermo = u'Cs-(Cds-Cds)CbCtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1030, - label = "Cs-(Cds-Od)OsOsH", + index = 956, + label = "Cs-(Cds-Cds)CbCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {1,S} +6 Cd 0 {2,D} """, - thermo = u'Cs-CsOsOsH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1031, - label = "Cs-(Cds-Cd)OsOsH", + index = 957, + label = "Cs-(Cds-Cdd)CbCtOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)OsOsH', + thermo = u'Cs-(Cds-Cdd-Cd)CbCtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1032, - label = "Cs-(Cds-Cds)OsOsH", + index = 958, + label = "Cs-(Cds-Cdd-Od)CbCtOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = u'Cs-CsOsOsH', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1033, - label = "Cs-(Cds-Cdd)OsOsH", + index = 959, + label = "Cs-(Cds-Cdd-Cd)CbCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)OsOsH', + thermo = u'Cs-(Cds-Cds)CbCtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1034, - label = "Cs-(Cds-Cdd-Od)OsOsH", + index = 960, + label = "Cs-CbCbCdsOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 {Cd,CO} 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsH', + thermo = u'Cs-(Cds-Cds)CbCbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1035, - label = "Cs-(Cds-Cdd-Cd)OsOsH", + index = 961, + label = "Cs-(Cds-Od)CbCbOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsH', + thermo = u'Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1036, - label = "Cs-CtOsOsH", + index = 962, + label = "Cs-(Cds-Cd)CbCbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsH', + thermo = u'Cs-(Cds-Cds)CbCbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1037, - label = "Cs-CbOsOsH", + index = 963, + label = "Cs-(Cds-Cds)CbCbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Os 0 {1,S} +6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)OsOsH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-COsSsH", + index = 964, + label = "Cs-(Cds-Cdd)CbCbOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 Os 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)CbCbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1452, - label = "Cs-CsOsSsH", + index = 965, + label = "Cs-(Cds-Cdd-Od)CbCbOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Os 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.9,10.48,11.12,11.27,11.29,11.31,11.7],'cal/(mol*K)'), - H298 = (-10.28,'kcal/mol'), - S298 = (-17.78,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 1DHR calc""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CdsOsSsH", + index = 966, + label = "Cs-(Cds-Cdd-Cd)CbCbOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Os 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbCbOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CtOsSsH", + index = 967, + label = "Cs-CtCtCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Ct 0 {1,S} -3 Os 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CbOsSsH", + index = 968, + label = "Cs-CbCtCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 Os 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CtCtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1460, - label = "Cs-COsOsSs", + index = 969, + label = "Cs-CbCbCtOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Ss 0 {1,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-CsOsOsSs', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1461, - label = "Cs-CsOsOsSs", + index = 970, + label = "Cs-CbCbCbOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Ss 0 {1,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Os 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.79,8.59,9.36,9.54,9.39,9.12,8.83],'cal/(mol*K)'), - H298 = (-19.49,'kcal/mol'), - S298 = (-37.31,'cal/(mol*K)'), - ), - shortDesc = u"""CAC calc 1D-HR""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1038, - label = "Cs-CCOsH", + index = 971, + label = "Cs-CCOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 C 0 {1,S} 3 C 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-CsCsOsH', + thermo = u'Cs-CsCsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1039, - label = "Cs-CsCsOsH", + index = 972, + label = "Cs-CsCsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cs 0 {1,S} 3 Cs 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.8,6.64,8.1,8.73,9.81,10.4,11.51],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), - H298 = (-7.2,'kcal/mol','+|-',0.24), - S298 = (-11,'cal/(mol*K)','+|-',0.12), + Cpdata = ([3.8,6.09,7.3,7.78,8.24,8.24,8.24],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), + H298 = (-9.77,'kcal/mol','+|-',0.4), + S298 = (-33.18,'cal/(mol*K)','+|-',0.2), ), - shortDesc = u"""Cs-OCsCs BENSON: Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/C2Cd/H)""", + shortDesc = u"""Cs-OOCsCs BOZZELLI =3D C/C3/O - (C/C2/H2 - C/C/H2/O) !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1040, - label = "Cs-CdsCsOsH", + index = 973, + label = "Cs-CdsCsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 {Cd,CO} 0 {1,S} 3 Cs 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsOsH', + thermo = u'Cs-(Cds-Cds)CsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1041, - label = "Cs-(Cds-Od)CsOsH", + index = 974, + label = "Cs-(Cds-Od)CsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cs 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.47,6.82,8.45,9.17,10.24,10.8,11.02],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), - H298 = (-6,'kcal/mol','+|-',0.24), - S298 = (-11.1,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cs-OCOCsH BOZZELLI""", + thermo = u'Cs-CsCsOsOs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1042, - label = "Cs-(Cds-Cd)CsOsH", + index = 975, + label = "Cs-(Cds-Cd)CsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cs 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsOsH', + thermo = u'Cs-(Cds-Cds)CsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1043, - label = "Cs-(Cds-Cds)CsOsH", + index = 976, + label = "Cs-(Cds-Cds)CsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cs 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.47,6.82,8.45,9.17,10.24,10.8,11.02],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), - H298 = (-6,'kcal/mol','+|-',0.24), - S298 = (-11.1,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cs-OCdCsH BOZZELLI""", + thermo = u'Cs-CsCsOsOs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1044, - label = "Cs-(Cds-Cdd)CsOsH", + index = 977, + label = "Cs-(Cds-Cdd)CsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cs 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsOsH', + thermo = u'Cs-(Cds-Cdd-Cd)CsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1045, - label = "Cs-(Cds-Cdd-Od)CsOsH", + index = 978, + label = "Cs-(Cds-Cdd-Od)CsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cs 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Od 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.2,8.49,9.33,9.92,10.5,10.92,11.71],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), - H298 = (-8.37,'kcal/mol','+|-',0.24), - S298 = (-13.04,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""{C/CCO/O/C/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = u'Cs-(Cds-Cds)CsOsOs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1046, - label = "Cs-(Cds-Cdd-Cd)CsOsH", + index = 979, + label = "Cs-(Cds-Cdd-Cd)CsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cs 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CsOsH', + thermo = u'Cs-(Cds-Cds)CsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1047, - label = "Cs-CdsCdsOsH", + index = 980, + label = "Cs-CdsCdsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 {Cd,CO} 0 {1,S} 3 {Cd,CO} 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1048, - label = "Cs-(Cds-Od)(Cds-Od)OsH", + index = 981, + label = "Cs-(Cds-Od)(Cds-Od)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 CO 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-CsCsOsH', + thermo = u'Cs-CsCsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1049, - label = "Cs-(Cds-Od)(Cds-Cd)OsH", + index = 982, + label = "Cs-(Cds-Od)(Cds-Cd)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1050, - label = "Cs-(Cds-Od)(Cds-Cds)OsH", + index = 983, + label = "Cs-(Cds-Od)(Cds-Cds)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)CsOsH', + thermo = u'Cs-(Cds-Od)CsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1051, - label = "Cs-(Cds-Od)(Cds-Cdd)OsH", + index = 984, + label = "Cs-(Cds-Od)(Cds-Cdd)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)OsH', + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1052, - label = "Cs-(Cds-Od)(Cds-Cdd-Od)OsH", + index = 985, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsOsH', + thermo = u'Cs-(Cds-Cdd-Od)CsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1053, - label = "Cs-(Cds-Od)(Cds-Cdd-Cd)OsH", + index = 986, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1054, - label = "Cs-(Cds-Cd)(Cds-Cd)OsH", + index = 987, + label = "Cs-(Cds-Cd)(Cds-Cd)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cd 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1055, - label = "Cs-(Cds-Cds)(Cds-Cds)OsH", + index = 988, + label = "Cs-(Cds-Cds)(Cds-Cds)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cd 0 {2,D} 7 Cd 0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.21,6.6,8.26,9.05,10.23,10.86,11.04],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), - H298 = (-6.67,'kcal/mol','+|-',0.24), - S298 = (-10.42,'cal/(mol*K)','+|-',0.12), - ), - shortDesc = u"""Cs-OCdCdH BOZZELLI""", + thermo = u'Cs-CsCsOsOs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1056, - label = "Cs-(Cds-Cdd)(Cds-Cds)OsH", + index = 989, + label = "Cs-(Cds-Cdd)(Cds-Cds)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} 7 Cd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1057, - label = "Cs-(Cds-Cdd-Od)(Cds-Cds)OsH", + index = 990, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} 8 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)CsOsH', + thermo = u'Cs-(Cds-Cdd-Od)CsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1058, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH", + index = 991, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} 8 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1059, - label = "Cs-(Cds-Cdd)(Cds-Cdd)OsH", + index = 992, + label = "Cs-(Cds-Cdd)(Cds-Cdd)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} 7 Cdd 0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH', + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1060, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsH", + index = 993, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 Od 0 {6,D} 9 Od 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1061, - label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsH", + index = 994, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 Od 0 {6,D} 9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1062, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH", + index = 995, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 C 0 {6,D} 9 C 0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 996, + label = "Cs-CtCsOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} +""", + thermo = u'Cs-(Cds-Cds)CsOsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 997, + label = "Cs-CtCdsOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} +""", + thermo = u'Cs-(Cds-Cds)CtOsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 998, + label = "Cs-(Cds-Od)CtOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} +""", + thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 999, + label = "Cs-(Cds-Cd)CtOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} +""", + thermo = u'Cs-(Cds-Cds)CtOsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1000, + label = "Cs-(Cds-Cds)CtOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} +6 Cd 0 {2,D} +""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1001, + label = "Cs-(Cds-Cdd)CtOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} +""", + thermo = u'Cs-(Cds-Cdd-Cd)CtOsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1002, + label = "Cs-(Cds-Cdd-Od)CtOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} +""", + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1003, + label = "Cs-(Cds-Cdd-Cd)CtOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} +""", + thermo = u'Cs-(Cds-Cds)CtOsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1004, + label = "Cs-CtCtOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} +""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1063, - label = "Cs-CtCsOsH", + index = 1005, + label = "Cs-CbCsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} +2 Cb 0 {1,S} 3 Cs 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsOsH', + thermo = u'Cs-(Cds-Cds)CsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1064, - label = "Cs-CtCdsOsH", + index = 1006, + label = "Cs-CbCdsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} +2 Cb 0 {1,S} 3 {Cd,CO} 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtOsH', + thermo = u'Cs-(Cds-Cds)CbOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1065, - label = "Cs-(Cds-Od)CtOsH", + index = 1007, + label = "Cs-(Cds-Od)CbOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Ct 0 {1,S} +3 Cb 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Od)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1066, - label = "Cs-(Cds-Cd)CtOsH", + index = 1008, + label = "Cs-(Cds-Cd)CbOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Ct 0 {1,S} +3 Cb 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtOsH', + thermo = u'Cs-(Cds-Cds)CbOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1067, - label = "Cs-(Cds-Cds)CtOsH", + index = 1009, + label = "Cs-(Cds-Cds)CbOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cb 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1068, - label = "Cs-(Cds-Cdd)CtOsH", + index = 1010, + label = "Cs-(Cds-Cdd)CbOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cb 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtOsH', + thermo = u'Cs-(Cds-Cdd-Cd)CbOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1069, - label = "Cs-(Cds-Cdd-Od)CtOsH", + index = 1011, + label = "Cs-(Cds-Cdd-Od)CbOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cb 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1070, - label = "Cs-(Cds-Cdd-Cd)CtOsH", + index = 1012, + label = "Cs-(Cds-Cdd-Cd)CbOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} +3 Cb 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CtOsH', + thermo = u'Cs-(Cds-Cds)CbOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1071, - label = "Cs-CtCtOsH", + index = 1013, + label = "Cs-CbCtOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} +2 Cb 0 {1,S} 3 Ct 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cds)CtOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1072, - label = "Cs-CbCsOsH", + index = 1014, + label = "Cs-CbCbOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 Cs 0 {1,S} +3 Cb 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} +""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1015, + label = "Cs-COsOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} +""", + thermo = u'Cs-CsOsOsOs', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1016, + label = "Cs-CsOsOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.47,6.82,8.45,9.17,10.24,10.8,11.02],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), - H298 = (-6,'kcal/mol','+|-',0.24), - S298 = (-11.1,'cal/(mol*K)','+|-',0.12), + Cpdata = ([4.33,6.19,7.25,7.7,8.2,8.24,8.24],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), + H298 = (-19,'kcal/mol','+|-',0.4), + S298 = (-33.56,'cal/(mol*K)','+|-',0.2), ), - shortDesc = u"""Cs-OCbCsH BOZZELLI =3D C/Cd/C/H/O Jul 91""", + shortDesc = u"""Cs-OOOCs BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1073, - label = "Cs-CbCdsOsH", + index = 1017, + label = "Cs-CdsOsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} +2 {Cd,CO} 0 {1,S} +3 Os 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbOsH', + thermo = u'Cs-(Cds-Cds)OsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1074, - label = "Cs-(Cds-Od)CbOsH", + index = 1018, + label = "Cs-(Cds-Od)OsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} -3 Cb 0 {1,S} +3 Os 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', + thermo = u'Cs-CsOsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1075, - label = "Cs-(Cds-Cd)CbOsH", + index = 1019, + label = "Cs-(Cds-Cd)OsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Cb 0 {1,S} +3 Os 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbOsH', + thermo = u'Cs-(Cds-Cds)OsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1076, - label = "Cs-(Cds-Cds)CbOsH", + index = 1020, + label = "Cs-(Cds-Cds)OsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Os 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cd 0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', + thermo = u'Cs-CsOsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1077, - label = "Cs-(Cds-Cdd)CbOsH", + index = 1021, + label = "Cs-(Cds-Cdd)OsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Os 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbOsH', + thermo = u'Cs-(Cds-Cdd-Cd)OsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1078, - label = "Cs-(Cds-Cdd-Od)CbOsH", + index = 1022, + label = "Cs-(Cds-Cdd-Od)OsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Os 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Od 0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cds)OsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1079, - label = "Cs-(Cds-Cdd-Cd)CbOsH", + index = 1023, + label = "Cs-(Cds-Cdd-Cd)OsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} +3 Os 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)CbOsH', + thermo = u'Cs-(Cds-Cds)OsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1080, - label = "Cs-CbCtOsH", + index = 1024, + label = "Cs-CtOsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} +2 Ct 0 {1,S} +3 Os 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtOsH', + thermo = u'Cs-(Cds-Cds)OsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1081, - label = "Cs-CbCbOsH", + index = 1025, + label = "Cs-CbOsOsOs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 Cb 0 {1,S} +3 Os 0 {1,S} 4 Os 0 {1,S} -5 H 0 {1,S} +5 Os 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', + thermo = u'Cs-(Cds-Cds)OsOsOs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1082, - label = "Cs-COsHH", + index = 1026, + label = "Cs-OsOsOsOs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} +5 Os 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.33,6.13,7.25,7.7,8.2,8.24,8.24],'cal/(mol*K)','+|-',[0.2,0.2,0.2,0.2,0.2,0.2,0.2]), + H298 = (-23,'kcal/mol','+|-',0.4), + S298 = (-35.56,'cal/(mol*K)','+|-',0.2), + ), + shortDesc = u"""Cs-OOOO BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", + longDesc = +u""" + +""", +) + +entry( + index = 1027, + label = "Cs-COsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 C 0 {1,S} 3 Os 0 {1,S} -4 H 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-CsOsHH', + thermo = u'Cs-CsOsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1083, - label = "Cs-CsOsHH", + index = 1028, + label = "Cs-CsOsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cs 0 {1,S} 3 Os 0 {1,S} -4 H 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.99,6.85,8.3,9.43,11.11,12.33,12.33],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-8.1,'kcal/mol','+|-',0.2), - S298 = (9.8,'cal/(mol*K)','+|-',0.1), + Cpdata = ([5.25,7.1,8.81,9.55,10.31,11.05,11.05],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), + H298 = (-16,'kcal/mol','+|-',0.24), + S298 = (-12.07,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cs-OCsHH BENSON !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = u"""Cs-OOCsH BENSON Hf, BOZZELLI C/C3/H - C/C2/O/H !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1084, - label = "Cs-CdsOsHH", + index = 1029, + label = "Cs-CdsOsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 {Cd,CO} 0 {1,S} 3 Os 0 {1,S} -4 H 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsHH', + thermo = u'Cs-(Cds-Cds)OsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1085, - label = "Cs-(Cds-Od)OsHH", + index = 1030, + label = "Cs-(Cds-Od)OsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 CO 0 {1,S} 3 Os 0 {1,S} -4 H 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([2.95,6.74,8.53,9.8,11.61,12.65,14.4],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-5.28,'kcal/mol','+|-',0.2), - S298 = (10.17,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""Cs-OCOHH jwl 99 cdsQ cc*ocq""", + thermo = u'Cs-CsOsOsH', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1086, - label = "Cs-(Cds-Cd)OsHH", + index = 1031, + label = "Cs-(Cds-Cd)OsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Os 0 {1,S} -4 H 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsHH', + thermo = u'Cs-(Cds-Cds)OsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1087, - label = "Cs-(Cds-Cds)OsHH", + index = 1032, + label = "Cs-(Cds-Cds)OsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Os 0 {1,S} -4 H 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} 6 Cd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.12,6.86,8.32,9.49,11.22,12.48,14.4],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-6.76,'kcal/mol','+|-',0.2), - S298 = (9.8,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""Cs-OCdHH BOZZELLI Hf PEDLEY c*ccoh C/C/Cd/H2""", + thermo = u'Cs-CsOsOsH', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1088, - label = "Cs-(Cds-Cdd)OsHH", + index = 1033, + label = "Cs-(Cds-Cdd)OsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Os 0 {1,S} -4 H 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)OsHH', + thermo = u'Cs-(Cds-Cdd-Cd)OsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1089, - label = "Cs-(Cds-Cdd-Od)OsHH", + index = 1034, + label = "Cs-(Cds-Cdd-Od)OsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Os 0 {1,S} -4 H 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Od 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.15,8.67,9.75,10.65,11.93,12.97,14.86],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-8.68,'kcal/mol','+|-',0.2), - S298 = (8.43,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""{C/CCO/O/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + thermo = u'Cs-(Cds-Cds)OsOsH', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1090, - label = "Cs-(Cds-Cdd-Cd)OsHH", + index = 1035, + label = "Cs-(Cds-Cdd-Cd)OsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Os 0 {1,S} -4 H 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, - thermo = u'Cs-(Cds-Cds)OsHH', + thermo = u'Cs-(Cds-Cds)OsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1091, - label = "Cs-CtOsHH", + index = 1036, + label = "Cs-CtOsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Ct 0 {1,S} 3 Os 0 {1,S} -4 H 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.12,6.86,8.32,9.49,11.22,12.48,14.4],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-6.76,'kcal/mol','+|-',0.2), - S298 = (9.8,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""Cs-OCtHH BOZZELLI assigned C/Cd/H2/O""", + thermo = u'Cs-(Cds-Cds)OsOsH', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1092, - label = "Cs-CbOsHH", + index = 1037, + label = "Cs-CbOsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} 3 Os 0 {1,S} -4 H 0 {1,S} +4 Os 0 {1,S} 5 H 0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsHH', + thermo = u'Cs-(Cds-Cds)OsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CCCSs", + label = "Cs-COsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 Ss 0 {1,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37719,48 +33241,42 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1175, - label = "Cs-CsCsCsSs", + index = 1452, + label = "Cs-CsOsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.41,7.05,8.02,8.53,8.87,8.85,8.57],'cal/(mol*K)'), - H298 = (-0.49,'kcal/mol'), - S298 = (-34.44,'cal/(mol*K)'), + Cpdata = ([8.9,10.48,11.12,11.27,11.29,11.31,11.7],'cal/(mol*K)'), + H298 = (-10.28,'kcal/mol'), + S298 = (-17.78,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 1DHR calc""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CdsCsCsSs", + label = "Cs-CdsOsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37768,21 +33284,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)CsCsSs", + label = "Cs-CtOsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +2 Ct 0 {1,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37790,93 +33303,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)CsCsSs", + label = "Cs-CbOsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cd 0 {2,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cdd)CsCsSs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)CsCsSs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cdd-Cd)CsCsSs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +2 Cb 0 {1,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -37884,1382 +33322,1215 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SCsCsSs", + index = 1460, + label = "Cs-COsOsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 C 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} 5 Ss 0 {1,S} -6 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-CsOsOsSs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-SsCtCsCs", + index = 1461, + label = "Cs-CsOsOsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ss 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +2 Cs 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} +5 Ss 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.79,8.59,9.36,9.54,9.39,9.12,8.83],'cal/(mol*K)'), + H298 = (-19.49,'kcal/mol'), + S298 = (-37.31,'cal/(mol*K)'), + ), + shortDesc = u"""CAC calc 1D-HR""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CbCsCsSs", + index = 1038, + label = "Cs-CCOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-CsCsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CdsCdsCsSs", + index = 1039, + label = "Cs-CsCsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.8,6.64,8.1,8.73,9.81,10.4,11.51],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), + H298 = (-7.2,'kcal/mol','+|-',0.24), + S298 = (-11,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cs-OCsCs BENSON: Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/C2Cd/H)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cd)(Cds-Cd)CsSs", + index = 1040, + label = "Cs-CdsCsOsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 {Cd,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)CsSs", + index = 1041, + label = "Cs-(Cds-Od)CsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.47,6.82,8.45,9.17,10.24,10.8,11.02],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), + H298 = (-6,'kcal/mol','+|-',0.24), + S298 = (-11.1,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cs-OCOCsH BOZZELLI""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cds)CsSs", + index = 1042, + label = "Cs-(Cds-Cd)CsOsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsSs", + index = 1043, + label = "Cs-(Cds-Cds)CsOsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.47,6.82,8.45,9.17,10.24,10.8,11.02],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), + H298 = (-6,'kcal/mol','+|-',0.24), + S298 = (-11.1,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cs-OCdCsH BOZZELLI""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsSs", + index = 1044, + label = "Cs-(Cds-Cdd)CsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} +3 Cs 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)CsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CsSs", + index = 1045, + label = "Cs-(Cds-Cdd-Od)CsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +3 Cs 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.2,8.49,9.33,9.92,10.5,10.92,11.71],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), + H298 = (-8.37,'kcal/mol','+|-',0.24), + S298 = (-13.04,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""{C/CCO/O/C/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsSs", + index = 1046, + label = "Cs-(Cds-Cdd-Cd)CsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +3 Cs 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsSs", + index = 1047, + label = "Cs-CdsCdsOsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 {Cd,CO} 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsSs", + index = 1048, + label = "Cs-(Cds-Od)(Cds-Od)OsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-CsCsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cd)CsSs", + index = 1049, + label = "Cs-(Cds-Od)(Cds-Cd)OsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Sd 0 {2,D} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)CsSs", + index = 1050, + label = "Cs-(Cds-Od)(Cds-Cds)OsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} 6 Cd 0 {3,D} -7 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)CsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)CsSs", + index = 1051, + label = "Cs-(Cds-Od)(Cds-Cdd)OsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} 6 Cdd 0 {3,D} -7 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cdd-Cd)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CsSs", + index = 1052, + label = "Cs-(Cds-Od)(Cds-Cdd-Od)OsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} 6 Cdd 0 {3,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)CsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CsSs", + index = 1053, + label = "Cs-(Cds-Od)(Cds-Cdd-Cd)OsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} +2 CO 0 {1,S} 3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} -8 Sd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SC=SCsSs", + index = 1054, + label = "Cs-(Cds-Cd)(Cds-Cd)OsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CtCdsCsSs", + index = 1055, + label = "Cs-(Cds-Cds)(Cds-Cds)OsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.21,6.6,8.26,9.05,10.23,10.86,11.04],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), + H298 = (-6.67,'kcal/mol','+|-',0.24), + S298 = (-10.42,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cs-OCdCdH BOZZELLI""", + longDesc = +u""" + +""", +) + +entry( + index = 1056, + label = "Cs-(Cds-Cdd)(Cds-Cds)OsH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} +7 Cd 0 {3,D} +""", + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cd)CtCsSs", + index = 1057, + label = "Cs-(Cds-Cdd-Od)(Cds-Cds)OsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)CsOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)CtCsSs", + index = 1058, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd)CtCsSs", + index = 1059, + label = "Cs-(Cds-Cdd)(Cds-Cdd)OsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Os 0 {1,S} +5 H 0 {1,S} 6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCsSs", + index = 1060, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +3 Cd 0 {1,S} {7,D} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 Od 0 {7,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Cd)CtCsSs", + index = 1061, + label = "Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +3 Cd 0 {1,S} {7,D} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Od 0 {6,D} +9 C 0 {7,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=SCtCsSs", + index = 1062, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} +""", + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1063, + label = "Cs-CtCsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Sd 0 {2,D} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CsOsH', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1064, + label = "Cs-CtCdsOsH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} +""", + thermo = u'Cs-(Cds-Cds)CtOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CbCdsCsSs", + index = 1065, + label = "Cs-(Cds-Od)CtOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +2 CO 0 {1,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cd)CbCsSs", + index = 1066, + label = "Cs-(Cds-Cd)CtOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CtOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)CbCsSs", + index = 1067, + label = "Cs-(Cds-Cds)CtOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} 6 Cd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd)CbCsSs", + index = 1068, + label = "Cs-(Cds-Cdd)CtOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} 6 Cdd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)CtOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCsSs", + index = 1069, + label = "Cs-(Cds-Cdd-Od)CtOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Cd)CbCsSs", + index = 1070, + label = "Cs-(Cds-Cdd-Cd)CtOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-C=SCbCsSs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} -6 Sd 0 {2,D} -""", - thermo = None, + thermo = u'Cs-(Cds-Cds)CtOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CtCtCsSs", + index = 1071, + label = "Cs-CtCtOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Ct 0 {1,S} 3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CbCtCsSs", + index = 1072, + label = "Cs-CbCsOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.47,6.82,8.45,9.17,10.24,10.8,11.02],'cal/(mol*K)','+|-',[0.12,0.12,0.12,0.12,0.12,0.12,0.12]), + H298 = (-6,'kcal/mol','+|-',0.24), + S298 = (-11.1,'cal/(mol*K)','+|-',0.12), + ), + shortDesc = u"""Cs-OCbCsH BOZZELLI =3D C/Cd/C/H/O Jul 91""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CbCbCsSs", + index = 1073, + label = "Cs-CbCdsOsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 {Cd,CO} 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-CdsCdsCdsSs", + index = 1074, + label = "Cs-(Cds-Od)CbOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Ss 0 {1,S} +2 CO 0 {1,S} +3 Cb 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Od)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ss", + index = 1075, + label = "Cs-(Cds-Cd)CbOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Ss 0 {1,S} +3 Cb 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ss", + index = 1076, + label = "Cs-(Cds-Cds)CbOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} +3 Cb 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} 6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ss", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ss", + index = 1077, + label = "Cs-(Cds-Cdd)CbOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Sd 0 {8,D} +3 Cb 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)CbOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ss", + index = 1078, + label = "Cs-(Cds-Cdd-Od)CbOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 C 0 {8,D} +3 Cb 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Od)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ss", + index = 1079, + label = "Cs-(Cds-Cdd-Cd)CbOsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} +3 Cb 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CbOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", + index = 1080, + label = "Cs-CbCtOsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Sd 0 {7,D} -10 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)CtOsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", + index = 1081, + label = "Cs-CbCbOsH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Sd 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Os 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + index = 1082, + label = "Cs-COsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-CsOsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ss", + index = 1083, + label = "Cs-CsOsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.99,6.85,8.3,9.43,11.11,12.33,12.33],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-8.1,'kcal/mol','+|-',0.2), + S298 = (9.8,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cs-OCsHH BENSON !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", + index = 1084, + label = "Cs-CdsOsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 Sd 0 {7,D} -11 Sd 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 {Cd,CO} 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)OsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", + index = 1085, + label = "Cs-(Cds-Od)OsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 Sd 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 CO 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([2.95,6.74,8.53,9.8,11.61,12.65,14.4],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-5.28,'kcal/mol','+|-',0.2), + S298 = (10.17,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cs-OCOHH jwl 99 cdsQ cc*ocq""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + index = 1086, + label = "Cs-(Cds-Cd)OsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Sd 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)OsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + index = 1087, + label = "Cs-(Cds-Cds)OsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.12,6.86,8.32,9.49,11.22,12.48,14.4],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-6.76,'kcal/mol','+|-',0.2), + S298 = (9.8,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cs-OCdHH BOZZELLI Hf PEDLEY c*ccoh C/C/Cd/H2""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cd)(Cds-Cd)Ss", + index = 1088, + label = "Cs-(Cds-Cdd)OsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Ss 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cdd-Cd)OsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cds)(Cds-Cds)Ss", + index = 1089, + label = "Cs-(Cds-Cdd-Od)OsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ss 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Od 0 {6,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.15,8.67,9.75,10.65,11.93,12.97,14.86],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-8.68,'kcal/mol','+|-',0.2), + S298 = (8.43,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""{C/CCO/O/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Ss", + index = 1090, + label = "Cs-(Cds-Cdd-Cd)OsHH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ss 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} -8 Sd 0 {2,D} +2 Cd 0 {1,S} {6,D} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)OsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ss", + index = 1091, + label = "Cs-CtOsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ss 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Sd 0 {6,D} -9 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.12,6.86,8.32,9.49,11.22,12.48,14.4],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-6.76,'kcal/mol','+|-',0.2), + S298 = (9.8,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""Cs-OCtHH BOZZELLI assigned C/Cd/H2/O""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ss", + index = 1092, + label = "Cs-CbOsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {9,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ss 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} -9 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = u'Cs-(Cds-Cds)OsHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Ss", + label = "Cs-CCCSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ss 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} -8 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39267,53 +34538,42 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", + index = 1175, + label = "Cs-CsCsCsSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ss 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.41,7.05,8.02,8.53,8.87,8.85,8.57],'cal/(mol*K)'), + H298 = (-0.49,'kcal/mol'), + S298 = (-34.44,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", + label = "Cs-CdsCsCsSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ss 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39321,26 +34581,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + label = "Cs-(Cds-Cd)CsCsSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {10,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ss 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} -10 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -39348,23 +34600,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=S(Cds-Cd)Ss", + label = "Cs-(Cds-Cds)CsCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} +6 Cd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39372,24 +34620,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=S(Cds-Cds)Ss", + label = "Cs-(Cds-Cdd)CsCsSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} -4 Cd 0 {1,S} {6,D} -5 Ss 0 {1,S} -6 Cd 0 {4,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39397,24 +34640,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd)Ss", + label = "Cs-(Cds-Cdd-Sd)CsCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {8,D} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {4,D} -7 Sd 0 {2,D} -8 Sd 0 {3,D} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -39422,25 +34661,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Sd)Ss", + label = "Cs-(Cds-Cdd-Cd)CsCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {6,D} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Sd 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -39448,25 +34682,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=S(Cds-Cdd-Cd)Ss", + label = "Cs-C=SCsCsSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {9,D} -4 Cd 0 {1,S} {6,D} -5 Ss 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} -8 Sd 0 {2,D} -9 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -39474,24 +34702,37 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SC=SSs", + label = "Cs-SsCtCsCs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} +2 Ss 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-CbCsCsSs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} -8 Sd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -39499,20 +34740,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CtCdsCdsSs", + label = "Cs-CdsCdsCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} +2 Cd 0 {1,S} 3 Cd 0 {1,S} -4 Cd 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} """, thermo = None, @@ -39521,20 +34759,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)(Cds-Cd)CtSs", + label = "Cs-(Cds-Cd)(Cds-Cd)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cd 0 {1,S} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} """, thermo = None, @@ -39543,20 +34778,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)CtSs", + label = "Cs-(Cds-Cds)(Cds-Cds)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cd 0 {2,D} 7 Cd 0 {3,D} @@ -39567,20 +34799,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cds)CtSs", + label = "Cs-(Cds-Cdd)(Cds-Cds)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} 7 Cd 0 {3,D} @@ -39591,20 +34820,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} @@ -39616,20 +34842,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtSs", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} @@ -39641,20 +34864,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CtSs", + label = "Cs-(Cds-Cdd)(Cds-Cdd)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} 7 Cdd 0 {3,D} @@ -39665,20 +34885,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} @@ -39691,20 +34908,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} @@ -39717,20 +34931,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtSs", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} @@ -39743,20 +34954,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cd)CtSs", + label = "Cs-C=S(Cds-Cd)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Sd 0 {2,D} """, @@ -39766,20 +34974,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cds)CtSs", + label = "Cs-C=S(Cds-Cds)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cd 0 {3,D} 7 Sd 0 {2,D} @@ -39790,20 +34995,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd)CtSs", + label = "Cs-C=S(Cds-Cdd)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {3,D} 7 Sd 0 {2,D} @@ -39814,20 +35016,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CtSs", + label = "Cs-C=S(Cds-Cdd-Sd)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 Sd 0 {6,D} @@ -39839,20 +35038,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CtSs", + label = "Cs-C=S(Cds-Cdd-Cd)CsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} 3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} @@ -39864,20 +35060,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SCtSs", + label = "Cs-C=SC=SCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Sd 0 {2,D} 7 Sd 0 {3,D} @@ -39888,20 +35081,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCdsCdsSs", + label = "Cs-CtCdsCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} +2 Ct 0 {1,S} 3 Cd 0 {1,S} -4 Cd 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} """, thermo = None, @@ -39910,20 +35100,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)(Cds-Cd)CbSs", + label = "Cs-(Cds-Cd)CtCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} """, thermo = None, @@ -39932,23 +35119,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)CbSs", + label = "Cs-(Cds-Cds)CtCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cd 0 {2,D} -7 Cd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -39956,73 +35139,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cds)CbSs", + label = "Cs-(Cds-Cdd)CtCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} -7 Cd 0 {3,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbSs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Sd 0 {6,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbSs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -40030,23 +35159,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cdd)CbSs", + label = "Cs-(Cds-Cdd-Sd)CtCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -40054,25 +35180,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbSs", + label = "Cs-(Cds-Cdd-Cd)CtCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 Sd 0 {7,D} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -40080,25 +35201,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbSs", + label = "Cs-C=SCtCsSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Sd 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40106,25 +35221,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbSs", + label = "Cs-CbCdsCsSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -40132,22 +35240,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cd)CbSs", + label = "Cs-(Cds-Cd)CbCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} -4 Cb 0 {1,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40155,23 +35259,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cds)CbSs", + label = "Cs-(Cds-Cds)CbCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Cd 0 {3,D} -7 Sd 0 {2,D} +6 Cd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40179,23 +35279,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd)CbSs", + label = "Cs-(Cds-Cdd)CbCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {7,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {3,D} -7 Sd 0 {2,D} +6 Cdd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40203,24 +35299,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)CbSs", + label = "Cs-(Cds-Cdd-Sd)CbCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {3,D} {7,D} +6 Cdd 0 {2,D} {7,D} 7 Sd 0 {6,D} -8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40228,24 +35320,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)CbSs", + label = "Cs-(Cds-Cdd-Cd)CbCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {8,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {3,D} {7,D} +6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} -8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40253,67 +35341,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SCbSs", + label = "Cs-C=SCbCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ss 0 {1,S} -6 Sd 0 {2,D} -7 Sd 0 {3,D} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-CtCtCdsSs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} -5 Ss 0 {1,S} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-(Cds-Cd)CtCtSs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40321,22 +35361,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)CtCtSs", + label = "Cs-CtCtCsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} +2 Ct 0 {1,S} 3 Ct 0 {1,S} -4 Ct 0 {1,S} +4 Cs 0 {1,S} 5 Ss 0 {1,S} -6 Cd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40344,22 +35380,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)CtCtSs", + label = "Cs-CbCtCsSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -40367,23 +35399,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtCtSs", + label = "Cs-CbCbCsSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -40391,23 +35418,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)CtCtSs", + label = "Cs-CdsCdsCdsSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -40415,22 +35437,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SCtCtSs", + label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ss", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} 5 Ss 0 {1,S} -6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40438,21 +35456,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCtCdsSs", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ss", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} 5 Ss 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -40460,21 +35478,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)CbCtSs", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -40482,22 +35500,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)CbCtSs", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ss 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 Sd 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -40505,22 +35523,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)CbCtSs", + label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ss", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} +6 Cd 0 {2,D} +7 Cd 0 {3,D} +8 Cdd 0 {4,D} {9,D} +9 C 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -40528,23 +35546,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCtSs", + label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ss", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -40552,23 +35568,23 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)CbCtSs", + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Sd 0 {7,D} +10 Sd 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -40576,22 +35592,23 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SCbCtSs", + label = "Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ss 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 Sd 0 {7,D} +10 C 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -40599,21 +35616,23 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCbCdsSs", + label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {1,S} +6 Cd 0 {2,D} +7 Cdd 0 {3,D} {9,D} +8 Cdd 0 {4,D} {10,D} +9 C 0 {7,D} +10 C 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -40621,21 +35640,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)CbCbSs", + label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} +8 Cdd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -40643,22 +35662,24 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)CbCbSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ss 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 Sd 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -40666,22 +35687,24 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)CbCbSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 Sd 0 {7,D} +11 C 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -40689,23 +35712,24 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbCbSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 Sd 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -40713,23 +35737,24 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)CbCbSs", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {9,D} +7 Cdd 0 {3,D} {10,D} +8 Cdd 0 {4,D} {11,D} +9 C 0 {6,D} +10 C 0 {7,D} +11 C 0 {8,D} """, thermo = None, shortDesc = u"""""", @@ -40737,20 +35762,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SCbCbSs", + label = "Cs-C=S(Cds-Cd)(Cds-Cd)Ss", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} 5 Ss 0 {1,S} 6 Sd 0 {2,D} """, @@ -40760,21 +35782,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CtCtCtSs", + label = "Cs-C=S(Cds-Cds)(Cds-Cds)Ss", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} 5 Ss 0 {1,S} +6 Cd 0 {3,D} +7 Cd 0 {4,D} +8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40782,21 +35804,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCtCtSs", + label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ss 0 {1,S} +6 Cdd 0 {3,D} +7 Cd 0 {4,D} +8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40804,21 +35826,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCbCtSs", + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ss 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 Sd 0 {6,D} +9 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40826,21 +35849,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCbCbSs", + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {9,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ss 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cd 0 {4,D} +8 C 0 {6,D} +9 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40848,21 +35872,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CCSsSs", + label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ss 0 {1,S} +6 Cdd 0 {3,D} +7 Cdd 0 {4,D} +8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40870,48 +35894,47 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1202, - label = "Cs-CsCsSsSs", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ss 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} +10 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.17,8.72,9.4,9.63,9.55,9.29,8.67],'cal/(mol*K)'), - H298 = (-1.34,'kcal/mol'), - S298 = (-36.66,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CdsCsSsSs", + label = "Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ss 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -40919,21 +35942,44 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)CsSsSs", + label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {10,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 Ss 0 {1,S} +6 Cdd 0 {3,D} {8,D} +7 Cdd 0 {4,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} +10 Sd 0 {2,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-C=SC=S(Cds-Cd)Ss", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} 5 Ss 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -40941,22 +35987,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)CsSsSs", + label = "Cs-C=SC=S(Cds-Cds)Ss", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {6,D} 5 Ss 0 {1,S} -6 Cd 0 {2,D} +6 Cd 0 {4,D} +7 Sd 0 {2,D} +8 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -40964,22 +36009,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)CsSsSs", + label = "Cs-C=SC=S(Cds-Cdd)Ss", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {6,D} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} +6 Cdd 0 {4,D} +7 Sd 0 {2,D} +8 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -40987,23 +36031,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsSsSs", + label = "Cs-C=SC=S(Cds-Cdd-Sd)Ss", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {4,D} {7,D} 7 Sd 0 {6,D} +8 Sd 0 {2,D} +9 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -41011,23 +36054,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)CsSsSs", + label = "Cs-C=SC=S(Cds-Cdd-Cd)Ss", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {6,D} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {4,D} {7,D} 7 C 0 {6,D} +8 Sd 0 {2,D} +9 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -41035,22 +36077,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SCsSsSs", + label = "Cs-C=SC=SC=SSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Ss 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} 5 Ss 0 {1,S} 6 Sd 0 {2,D} +7 Sd 0 {3,D} +8 Sd 0 {4,D} """, thermo = None, shortDesc = u"""""", @@ -41058,20 +36099,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CdsCdsSsSs", + label = "Cs-CtCdsCdsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} +2 Ct 0 {1,S} 3 Cd 0 {1,S} -4 Ss 0 {1,S} +4 Cd 0 {1,S} 5 Ss 0 {1,S} """, thermo = None, @@ -41080,20 +36118,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)(Cds-Cd)SsSs", + label = "Cs-(Cds-Cd)(Cds-Cd)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cd 0 {1,S} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} """, thermo = None, @@ -41102,20 +36137,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)SsSs", + label = "Cs-(Cds-Cds)(Cds-Cds)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cd 0 {2,D} 7 Cd 0 {3,D} @@ -41126,20 +36158,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cds)SsSs", + label = "Cs-(Cds-Cdd)(Cds-Cds)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} 7 Cd 0 {3,D} @@ -41150,20 +36179,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)SsSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} @@ -41175,20 +36201,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)SsSs", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} @@ -41200,20 +36223,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cdd)SsSs", + label = "Cs-(Cds-Cdd)(Cds-Cdd)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} 7 Cdd 0 {3,D} @@ -41224,20 +36244,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} @@ -41250,20 +36267,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} @@ -41276,20 +36290,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsSs", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} @@ -41302,20 +36313,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cd)SsSs", + label = "Cs-C=S(Cds-Cd)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Sd 0 {2,D} """, @@ -41325,20 +36333,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cds)SsSs", + label = "Cs-C=S(Cds-Cds)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} 3 Cd 0 {1,S} {6,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cd 0 {3,D} 7 Sd 0 {2,D} @@ -41349,20 +36354,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd)SsSs", + label = "Cs-C=S(Cds-Cdd)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} 3 Cd 0 {1,S} {6,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {3,D} 7 Sd 0 {2,D} @@ -41373,20 +36375,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)SsSs", + label = "Cs-C=S(Cds-Cdd-Sd)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} 3 Cd 0 {1,S} {6,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 Sd 0 {6,D} @@ -41398,20 +36397,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)SsSs", + label = "Cs-C=S(Cds-Cdd-Cd)CtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} 3 Cd 0 {1,S} {6,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} @@ -41423,20 +36419,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SSsSs", + label = "Cs-C=SC=SCtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} -4 Ss 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} 6 Sd 0 {2,D} 7 Sd 0 {3,D} @@ -41447,42 +36440,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = -1, - label = "Cs-CtCsSsSs", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} -""", - thermo = None, - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CtCdsSsSs", + label = "Cs-CbCdsCdsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} +2 Cb 0 {1,S} 3 Cd 0 {1,S} -4 Ss 0 {1,S} +4 Cd 0 {1,S} 5 Ss 0 {1,S} """, thermo = None, @@ -41491,20 +36459,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)CtSsSs", + label = "Cs-(Cds-Cd)(Cds-Cd)CbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Cb 0 {1,S} 5 Ss 0 {1,S} """, thermo = None, @@ -41513,22 +36478,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)CtSsSs", + label = "Cs-(Cds-Cds)(Cds-Cds)CbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ss 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} 5 Ss 0 {1,S} 6 Cd 0 {2,D} +7 Cd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -41536,22 +36499,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)CtSsSs", + label = "Cs-(Cds-Cdd)(Cds-Cds)CbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ss 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} 5 Ss 0 {1,S} 6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -41559,23 +36520,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtSsSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)CbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ss 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -41583,23 +36542,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)CtSsSs", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ss 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -41607,22 +36564,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SCtSsSs", + label = "Cs-(Cds-Cdd)(Cds-Cdd)CbSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -41630,21 +36585,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CtCtSsSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -41652,21 +36608,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCsSsSs", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -41674,21 +36631,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCdsSsSs", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cd 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, thermo = None, shortDesc = u"""""", @@ -41696,21 +36654,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)CbSsSs", + label = "Cs-C=S(Cds-Cd)CbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} +4 Cb 0 {1,S} 5 Ss 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -41718,22 +36674,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)CbSsSs", + label = "Cs-C=S(Cds-Cds)CbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} 5 Ss 0 {1,S} -6 Cd 0 {2,D} +6 Cd 0 {3,D} +7 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -41741,22 +36695,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)CbSsSs", + label = "Cs-C=S(Cds-Cdd)CbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -41764,23 +36716,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbSsSs", + label = "Cs-C=S(Cds-Cdd-Sd)CbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 Sd 0 {6,D} +8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -41788,23 +36738,21 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)CbSsSs", + label = "Cs-C=S(Cds-Cdd-Cd)CbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} 5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} +6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} +8 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -41812,22 +36760,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SCbSsSs", + label = "Cs-C=SC=SCbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ss 0 {1,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} 5 Ss 0 {1,S} 6 Sd 0 {2,D} +7 Sd 0 {3,D} """, thermo = None, shortDesc = u"""""", @@ -41835,20 +36781,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCtSsSs", + label = "Cs-CtCtCdsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} +2 Ct 0 {1,S} 3 Ct 0 {1,S} -4 Ss 0 {1,S} +4 Cd 0 {1,S} 5 Ss 0 {1,S} """, thermo = None, @@ -41857,20 +36800,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCbSsSs", + label = "Cs-(Cds-Cd)CtCtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} """, thermo = None, @@ -41879,21 +36819,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CSsSsSs", + label = "Cs-(Cds-Cds)CtCtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} +6 Cd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -41901,48 +36839,40 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1203, - label = "Cs-CsSsSsSs", + index = -1, + label = "Cs-(Cds-Cdd)CtCtSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.45,9.59,10.49,10.71,10.42,9.94,8.92],'cal/(mol*K)'), - H298 = (-1.8,'kcal/mol'), - S298 = (-38.19,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CdsSsSsSs", + label = "Cs-(Cds-Cdd-Sd)CtCtSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -41950,21 +36880,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)SsSsSs", + label = "Cs-(Cds-Cdd-Cd)CtCtSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -41972,22 +36901,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)SsSsSs", + label = "Cs-C=SCtCtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ss 0 {1,S} -4 Ss 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} -6 Cd 0 {2,D} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -41995,22 +36921,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)SsSsSs", + label = "Cs-CbCtCdsSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -42018,23 +36940,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)SsSsSs", + label = "Cs-(Cds-Cd)CbCtSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -42042,23 +36959,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)SsSsSs", + label = "Cs-(Cds-Cds)CbCtSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {1,S} +6 Cd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -42066,22 +36979,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SSsSsSs", + label = "Cs-(Cds-Cdd)CbCtSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} -6 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -42089,21 +36999,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CtSsSsSs", + label = "Cs-(Cds-Cdd-Sd)CbCtSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -42111,21 +37020,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbSsSsSs", + label = "Cs-(Cds-Cdd-Cd)CbCtSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -42133,21 +37041,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-SsSsSsSs", + label = "Cs-C=SCbCtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ss 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ct 0 {1,S} 5 Ss 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -42155,21 +37061,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CSsSsH", + label = "Cs-CbCbCdsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cd 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -42177,48 +37080,38 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1173, - label = "Cs-CsSsSsH", + index = -1, + label = "Cs-(Cds-Cd)CbCbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ss 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.82,9.05,9.73,10.14,10.63,10.97,11.44],'cal/(mol*K)'), - H298 = (-3.3,'kcal/mol'), - S298 = (-14.59,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CdsSsSsH", + label = "Cs-(Cds-Cds)CbCbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ss 0 {1,S} +6 Cd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -42226,21 +37119,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)SsSsH", + label = "Cs-(Cds-Cdd)CbCbSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -42248,22 +37139,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)SsSsH", + label = "Cs-(Cds-Cdd-Sd)CbCbSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -42271,22 +37160,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)SsSsH", + label = "Cs-(Cds-Cdd-Cd)CbCbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -42294,23 +37181,19 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)SsSsH", + label = "Cs-C=SCbCbSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Sd 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ss 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -42318,23 +37201,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)SsSsH", + label = "Cs-CtCtCtSs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -42342,22 +37220,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SSsSsH", + label = "Cs-CbCtCtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} -6 Sd 0 {2,D} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -42365,21 +37239,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CtSsSsH", + label = "Cs-CbCbCtSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -42387,21 +37258,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbSsSsH", + label = "Cs-CbCbCbSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 Ss 0 {1,S} -4 Ss 0 {1,S} -5 H 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -42409,21 +37277,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CCSsH", + label = "Cs-CCSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 C 0 {1,S} 3 C 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -42431,75 +37296,61 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1169, - label = "Cs-CsCsSsH", + index = 1202, + label = "Cs-CsCsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cs 0 {1,S} 3 Cs 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.01,6.7,7.96,8.83,9.89,10.51,11.27],'cal/(mol*K)'), - H298 = (-1.98,'kcal/mol'), - S298 = (-11.89,'cal/(mol*K)'), + Cpdata = ([7.17,8.72,9.4,9.63,9.55,9.29,8.67],'cal/(mol*K)'), + H298 = (-1.34,'kcal/mol'), + S298 = (-36.66,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1170, - label = "Cs-CdsCsSsH", + index = -1, + label = "Cs-CdsCsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cs 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.41,9.85,10.93,11.28,11.37,11.41,11.61],'cal/(mol*K)'), - H298 = (-2.15,'kcal/mol'), - S298 = (-15.26,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)CsSsH", + label = "Cs-(Cds-Cd)CsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cs 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -42507,21 +37358,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)CsSsH", + label = "Cs-(Cds-Cds)CsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cs 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cd 0 {2,D} """, thermo = None, @@ -42530,21 +37378,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)CsSsH", + label = "Cs-(Cds-Cdd)CsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cs 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} """, thermo = None, @@ -42553,21 +37398,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CsSsH", + label = "Cs-(Cds-Cdd-Sd)CsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cs 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Sd 0 {6,D} """, @@ -42577,21 +37419,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)CsSsH", + label = "Cs-(Cds-Cdd-Cd)CsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cs 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, @@ -42601,49 +37440,38 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1174, - label = "Cs-C=SCsSsH", + index = -1, + label = "Cs-C=SCsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cs 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.53,10.09,11.25,11.65,11.76,11.74,11.77],'cal/(mol*K)'), - H298 = (-3.49,'kcal/mol'), - S298 = (-15.86,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CdsCdsSsH", + label = "Cs-CdsCdsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cd 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -42651,21 +37479,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)(Cds-Cd)SsH", + label = "Cs-(Cds-Cd)(Cds-Cd)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cd 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -42673,21 +37498,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)(Cds-Cds)SsH", + label = "Cs-(Cds-Cds)(Cds-Cds)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cd 0 {2,D} 7 Cd 0 {3,D} """, @@ -42697,21 +37519,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cds)SsH", + label = "Cs-(Cds-Cdd)(Cds-Cds)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} 7 Cd 0 {3,D} """, @@ -42721,21 +37540,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)SsH", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} 8 Sd 0 {6,D} @@ -42746,21 +37562,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)SsH", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cd 0 {3,D} 8 C 0 {6,D} @@ -42771,21 +37584,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)(Cds-Cdd)SsH", + label = "Cs-(Cds-Cdd)(Cds-Cdd)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} 7 Cdd 0 {3,D} """, @@ -42795,21 +37605,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsH", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 Sd 0 {6,D} @@ -42821,21 +37628,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsH", + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 Sd 0 {6,D} @@ -42847,21 +37651,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsH", + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} {8,D} 7 Cdd 0 {3,D} {9,D} 8 C 0 {6,D} @@ -42873,21 +37674,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cd)SsH", + label = "Cs-C=S(Cds-Cd)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Sd 0 {2,D} """, thermo = None, @@ -42896,21 +37694,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cds)SsH", + label = "Cs-C=S(Cds-Cds)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} 3 Cd 0 {1,S} {6,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cd 0 {3,D} 7 Sd 0 {2,D} """, @@ -42920,21 +37715,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd)SsH", + label = "Cs-C=S(Cds-Cdd)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {7,D} 3 Cd 0 {1,S} {6,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {3,D} 7 Sd 0 {2,D} """, @@ -42944,21 +37736,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Sd)SsH", + label = "Cs-C=S(Cds-Cdd-Sd)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} 3 Cd 0 {1,S} {6,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 Sd 0 {6,D} 8 Sd 0 {2,D} @@ -42969,21 +37758,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=S(Cds-Cdd-Cd)SsH", + label = "Cs-C=S(Cds-Cdd-Cd)SsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {8,D} 3 Cd 0 {1,S} {6,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {3,D} {7,D} 7 C 0 {6,D} 8 Sd 0 {2,D} @@ -42994,21 +37780,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SC=SSsH", + label = "Cs-C=SC=SSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} {7,D} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Sd 0 {2,D} 7 Sd 0 {3,D} """, @@ -43018,48 +37801,37 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1171, - label = "Cs-CtCsSsH", + index = -1, + label = "Cs-CtCsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Ct 0 {1,S} 3 Cs 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.08,6.78,7.93,8.72,9.73,10.35,11.19],'cal/(mol*K)'), - H298 = (0.72,'kcal/mol'), - S298 = (-11.64,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CtCdsSsH", + label = "Cs-CtCdsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Ct 0 {1,S} 3 Cd 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -43067,21 +37839,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)CtSsH", + label = "Cs-(Cds-Cd)CtSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Ct 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -43089,21 +37858,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)CtSsH", + label = "Cs-(Cds-Cds)CtSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ct 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cd 0 {2,D} """, thermo = None, @@ -43112,21 +37878,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)CtSsH", + label = "Cs-(Cds-Cdd)CtSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ct 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} """, thermo = None, @@ -43135,21 +37898,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CtSsH", + label = "Cs-(Cds-Cdd-Sd)CtSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ct 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Sd 0 {6,D} """, @@ -43159,21 +37919,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)CtSsH", + label = "Cs-(Cds-Cdd-Cd)CtSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ct 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, @@ -43183,21 +37940,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SCtSsH", + label = "Cs-C=SCtSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ct 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Sd 0 {2,D} """, thermo = None, @@ -43206,21 +37960,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CtCtSsH", + label = "Cs-CtCtSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Ct 0 {1,S} 3 Ct 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -43228,48 +37979,37 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1172, - label = "Cs-CbCsSsH", + index = -1, + label = "Cs-CbCsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} 3 Cs 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.38,7.96,9.03,9.69,10.45,10.89,11.47],'cal/(mol*K)'), - H298 = (-1.66,'kcal/mol'), - S298 = (-13.65,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCdsSsH", + label = "Cs-CbCdsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} 3 Cd 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -43277,21 +38017,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)CbSsH", + label = "Cs-(Cds-Cd)CbSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Cb 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -43299,21 +38036,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)CbSsH", + label = "Cs-(Cds-Cds)CbSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cb 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cd 0 {2,D} """, thermo = None, @@ -43322,21 +38056,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)CbSsH", + label = "Cs-(Cds-Cdd)CbSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cb 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} """, thermo = None, @@ -43345,21 +38076,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)CbSsH", + label = "Cs-(Cds-Cdd-Sd)CbSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cb 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Sd 0 {6,D} """, @@ -43369,21 +38097,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)CbSsH", + label = "Cs-(Cds-Cdd-Cd)CbSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cb 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} """, @@ -43393,21 +38118,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-C=SCbSsH", + label = "Cs-C=SCbSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Cb 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} 6 Sd 0 {2,D} """, thermo = None, @@ -43416,21 +38138,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCtSsH", + label = "Cs-CbCtSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} 3 Ct 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -43438,21 +38157,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CbCbSsH", + label = "Cs-CbCbSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} 3 Cb 0 {1,S} 4 Ss 0 {1,S} -5 H 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -43460,21 +38176,18 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-CSsHH", + label = "Cs-CSsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 C 0 {1,S} 3 Ss 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} """, thermo = None, shortDesc = u"""""", @@ -43482,74 +38195,300 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1163, - label = "Cs-CsSsHH", + index = 1203, + label = "Cs-CsSsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cs 0 {1,S} 3 Ss 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.11,6.59,7.97,9.15,10.99,12.33,14.32],'cal/(mol*K)'), - H298 = (-4.94,'kcal/mol'), - S298 = (9.92,'cal/(mol*K)'), + Cpdata = ([7.45,9.59,10.49,10.71,10.42,9.94,8.92],'cal/(mol*K)'), + H298 = (-1.8,'kcal/mol'), + S298 = (-38.19,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1164, - label = "Cs-CdsSsHH", + index = -1, + label = "Cs-CdsSsSsSs", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Ss 0 {1,S} -4 H 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-(Cds-Cd)SsSsSs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-(Cds-Cds)SsSsSs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} +6 Cd 0 {2,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-(Cds-Cdd)SsSsSs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-(Cds-Cdd-Sd)SsSsSs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-(Cds-Cdd-Cd)SsSsSs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-C=SSsSsSs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} +6 Sd 0 {2,D} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-CtSsSsSs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-CbSsSsSs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-SsSsSsSs", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 Ss 0 {1,S} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-CSsSsH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1173, + label = "Cs-CsSsSsH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} 5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.17,9.71,10.55,11.14,12.11,12.95,14.43],'cal/(mol*K)'), - H298 = (-5.07,'kcal/mol'), - S298 = (6.75,'cal/(mol*K)'), + Cpdata = ([7.82,9.05,9.73,10.14,10.63,10.97,11.44],'cal/(mol*K)'), + H298 = (-3.3,'kcal/mol'), + S298 = (-14.59,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "Cs-CdsSsSsH", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cd)SsHH", + label = "Cs-(Cds-Cd)SsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} 3 Ss 0 {1,S} -4 H 0 {1,S} +4 Ss 0 {1,S} 5 H 0 {1,S} """, thermo = None, @@ -43558,20 +38497,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cds)SsHH", + label = "Cs-(Cds-Cds)SsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ss 0 {1,S} -4 H 0 {1,S} +4 Ss 0 {1,S} 5 H 0 {1,S} 6 Cd 0 {2,D} """, @@ -43581,20 +38517,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd)SsHH", + label = "Cs-(Cds-Cdd)SsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ss 0 {1,S} -4 H 0 {1,S} +4 Ss 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} """, @@ -43604,20 +38537,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Sd)SsHH", + label = "Cs-(Cds-Cdd-Sd)SsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ss 0 {1,S} -4 H 0 {1,S} +4 Ss 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 Sd 0 {6,D} @@ -43628,20 +38558,17 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Cs-(Cds-Cdd-Cd)SsHH", + label = "Cs-(Cds-Cdd-Cd)SsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ss 0 {1,S} -4 H 0 {1,S} +4 Ss 0 {1,S} 5 H 0 {1,S} 6 Cdd 0 {2,D} {7,D} 7 C 0 {6,D} @@ -43652,930 +38579,693 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1168, - label = "Cs-C=SSsHH", + index = -1, + label = "Cs-C=SSsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cd 0 {1,S} {6,D} 3 Ss 0 {1,S} -4 H 0 {1,S} +4 Ss 0 {1,S} 5 H 0 {1,S} 6 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.23,10.43,11.42,11.97,12.76,13.43,14.63],'cal/(mol*K)'), - H298 = (-6.13,'kcal/mol'), - S298 = (5.73,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1165, - label = "Cs-CtSsHH", + index = -1, + label = "Cs-CtSsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Ct 0 {1,S} 3 Ss 0 {1,S} -4 H 0 {1,S} +4 Ss 0 {1,S} 5 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.19,7.02,8.42,9.51,11.14,12.34,14.18],'cal/(mol*K)'), - H298 = (-2.69,'kcal/mol'), - S298 = (9.75,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1166, - label = "Cs-CbSsHH", + index = -1, + label = "Cs-CbSsSsH", group = """ 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} 3 Ss 0 {1,S} -4 H 0 {1,S} +4 Ss 0 {1,S} 5 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.3,7.96,9.19,10.12,11.53,12.59,14.26],'cal/(mol*K)'), - H298 = (-5.04,'kcal/mol'), - S298 = (8.26,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1093, - label = "O", - group = -""" -1 * O 0 -""", - thermo = u'Os-CsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1094, - label = "Od", + index = -1, + label = "Cs-CCSsH", group = """ -1 * Od 0 +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Od-Cd', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1095, - label = "Od-Cd", + index = 1169, + label = "Cs-CsCsSsH", group = """ -1 * Od 0 {2,D} -2 {Cd,CO} 0 {1,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([5.01,6.7,7.96,8.83,9.89,10.51,11.27],'cal/(mol*K)'), + H298 = (-1.98,'kcal/mol'), + S298 = (-11.89,'cal/(mol*K)'), ), - shortDesc = u"""In this case the C is treated as the central atom""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1096, - label = "Od-Od", + index = 1170, + label = "Cs-CdsCsSsH", group = """ -1 * Od 0 {2,D} -2 Od 0 {1,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.5,3.61,3.72,3.825,4.035,4.175,4.36],'cal/(mol*K)'), - H298 = (0,'kcal/mol','+|-',0.001), - S298 = (25.19,'cal/(mol*K)'), + Cpdata = ([7.41,9.85,10.93,11.28,11.37,11.41,11.61],'cal/(mol*K)'), + H298 = (-2.15,'kcal/mol'), + S298 = (-15.26,'cal/(mol*K)'), ), - shortDesc = u"""O2 Kee et al., SAND87-8215B, 1994", we cut it half to account for adding two single Od groups, also the symmetric number is considered too. S(group) = (S(o2) + Rln(sigma))/2""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1097, - label = "Os", + index = -1, + label = "Cs-(Cds-Cd)CsSsH", group = """ -1 * Os 0 +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1098, - label = "Os-HH", - group = -""" -1 * Os 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.03,8.19,8.42,8.68,9.26,9.86,11.26],'cal/(mol*K)'), - H298 = (-57.8,'kcal/mol','+|-',0.01), - S298 = (46.51,'cal/(mol*K)','+|-',0.002), - ), - shortDesc = u"""O-HH WATER. !!!Using NIST value for H2O, S(group) = S(H2O) + Rln(2)""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1099, - label = "Os-OsH", - group = -""" -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 H 0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.21,5.72,6.17,6.66,7.15,7.61,8.43],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), - H298 = (-16.3,'kcal/mol','+|-',0.14), - S298 = (27.83,'cal/(mol*K)','+|-',0.07), - ), - shortDesc = u"""O-OH SANDIA 1/2*H2O2""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1100, - label = "Os-OsOs", - group = -""" -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 Os 0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([2.2,3.64,4.2,4.34,4.62,4.9,4.9],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (8.85,'kcal/mol','+|-',0.16), - S298 = (9.4,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""O-OO LAY 1997=20 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1101, - label = "Os-CH", + index = -1, + label = "Cs-(Cds-Cds)CsSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 C 0 {1,S} -3 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {2,D} """, - thermo = u'Os-CsH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1102, - label = "Os-CtH", - group = -""" -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 H 0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.3,4.5,4.82,5.23,6.02,6.61,7.44],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-37.9,'kcal/mol','+|-',0.16), - S298 = (29.1,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""O-CtH BENSON (Assigned O-CsH)""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1103, - label = "Os-CdsH", + index = -1, + label = "Cs-(Cds-Cdd)CsSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 {Cd,CO} 0 {1,S} -3 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = u'Os-(Cds-Cd)H', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1104, - label = "Os-(Cds-Od)H", - group = -""" -1 * Os 0 {2,S} {3,S} -2 CO 0 {1,S} -3 H 0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.8,5,5.8,6.3,7.2,7.8,7.8],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-58.1,'kcal/mol','+|-',0.16), - S298 = (24.5,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""O-COH !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1105, - label = "Os-(Cds-Cd)H", - group = -""" -1 * Os 0 {2,S} {3,S} -2 Cd 0 {1,S} {4,D} -3 H 0 {1,S} -4 Cd 0 {2,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.3,4.5,4.82,5.23,6.02,6.61,7.44],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-37.9,'kcal/mol','+|-',0.16), - S298 = (29.1,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""O-CdH BENSON (Assigned O-CsH)""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1106, - label = "Os-CsH", + index = -1, + label = "Cs-(Cds-Cdd-Sd)CsSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.3,4.5,4.82,5.23,6.02,6.61,7.44],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-37.9,'kcal/mol','+|-',0.2), - S298 = (29.07,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""O-CsH BENSON""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1107, - label = "Os-CbH", + index = -1, + label = "Cs-(Cds-Cdd-Cd)CsSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Cb 0 {1,S} -3 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.3,4.5,4.82,5.23,6.02,6.61,7.44],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-37.9,'kcal/mol','+|-',0.16), - S298 = (29.1,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""O-CbH BENSON (Assigned O-CsH)""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1457, - label = "Os-CSH", + index = 1174, + label = "Cs-C=SCsSsH", group = """ -1 * O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 H 0 {1,S} -4 Sd 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cs 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.17,8.51,9.68,10.66,12.14,13.14,14.38],'cal/(mol*K)'), - H298 = (-20.04,'kcal/mol'), - S298 = (33.59,'cal/(mol*K)'), + Cpdata = ([7.53,10.09,11.25,11.65,11.76,11.74,11.77],'cal/(mol*K)'), + H298 = (-3.49,'kcal/mol'), + S298 = (-15.86,'cal/(mol*K)'), ), - shortDesc = u"""CAC calc 1D-HR""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1108, - label = "Os-OsC", + index = -1, + label = "Cs-CdsCdsSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 C 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Os-OsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1109, - label = "Os-OsCt", - group = -""" -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 Ct 0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.9,4.31,4.6,4.84,5.32,5.8,5.8],'cal/(mol*K)','+|-',[0.15,0.15,0.15,0.15,0.15,0.15,0.15]), - H298 = (7,'kcal/mol','+|-',0.3), - S298 = (10.8,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""O-OCb Hf JWB plot S,Cp assigned O/O/Cd !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1110, - label = "Os-OsCds", + index = -1, + label = "Cs-(Cds-Cd)(Cds-Cd)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 {Cd,CO} 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Os-Os(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1111, - label = "Os-Os(Cds-Od)", + index = -1, + label = "Cs-(Cds-Cds)(Cds-Cds)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 CO 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.53,5.02,5.79,6.08,6.54,6.49,6.49],'cal/(mol*K)','+|-',[0.15,0.15,0.15,0.15,0.15,0.15,0.15]), - H298 = (-23.22,'kcal/mol','+|-',0.3), - S298 = (9.11,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""O-OCO jwl cbsQ 99 cqcho=20 !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1112, - label = "Os-Os(Cds-Cd)", + index = -1, + label = "Cs-(Cds-Cdd)(Cds-Cds)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 Cd 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} +7 Cd 0 {3,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.5,3.87,3.95,4.15,4.73,4.89,4.89],'cal/(mol*K)','+|-',[0.15,0.15,0.15,0.15,0.15,0.15,0.15]), - H298 = (1.64,'kcal/mol','+|-',0.3), - S298 = (10.12,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""O-OCd WESTMORELAND S,Cp LAY'9405 !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1113, - label = "Os-OsCs", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cds)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 Sd 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.9,4.31,4.6,4.84,5.32,5.8,5.8],'cal/(mol*K)','+|-',[0.15,0.15,0.15,0.15,0.15,0.15,0.15]), - H298 = (-5.4,'kcal/mol','+|-',0.3), - S298 = (8.54,'cal/(mol*K)','+|-',0.15), - ), - shortDesc = u"""O-OCs LAY 1997 !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1114, - label = "Os-OsCb", + index = -1, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cd 0 {3,D} +8 C 0 {6,D} """, - thermo = u'Os-Os(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1115, - label = "Os-CC", + index = -1, + label = "Cs-(Cds-Cdd)(Cds-Cdd)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} +7 Cdd 0 {3,D} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1116, - label = "Os-CtCt", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 Sd 0 {7,D} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1117, - label = "Os-CtCds", + index = -1, + label = "Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 Sd 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1118, - label = "Os-Ct(Cds-Od)", + index = -1, + label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 CO 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {8,D} +7 Cdd 0 {3,D} {9,D} +8 C 0 {6,D} +9 C 0 {7,D} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1119, - label = "Os-Ct(Cds-Cd)", + index = -1, + label = "Cs-C=S(Cds-Cd)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} 3 Cd 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1120, - label = "Os-CtCs", + index = -1, + label = "Cs-C=S(Cds-Cds)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Os-Cs(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1121, - label = "Os-CtCb", + index = -1, + label = "Cs-C=S(Cds-Cdd)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {7,D} +3 Cd 0 {1,S} {6,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {3,D} +7 Sd 0 {2,D} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1122, - label = "Os-CdsCds", + index = -1, + label = "Cs-C=S(Cds-Cdd-Sd)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 Sd 0 {6,D} +8 Sd 0 {2,D} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1123, - label = "Os-(Cds-Od)(Cds-Od)", + index = -1, + label = "Cs-C=S(Cds-Cdd-Cd)SsH", group = """ -1 * Os 0 {2,S} {3,S} -2 CO 0 {1,S} -3 CO 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {8,D} +3 Cd 0 {1,S} {6,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {3,D} {7,D} +7 C 0 {6,D} +8 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.45,4.74,5.28,5.74,5.89,6.1,6.1],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-46,'kcal/mol','+|-',0.19), - S298 = (2.5,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""O-COCO Hf BENSON S,Cp Mopac=3D""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1124, - label = "Os-(Cds-Od)(Cds-Cd)", + index = -1, + label = "Cs-C=SC=SSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} +7 Sd 0 {3,D} """, - thermo = u'Os-(Cds-Cd)(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1125, - label = "Os-(Cds-Cd)(Cds-Cd)", + index = 1171, + label = "Cs-CtCsSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.4,3.7,3.7,3.8,4.4,4.6,4.8],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-19.61,'kcal/mol','+|-',0.19), - S298 = (10,'cal/(mol*K)','+|-',0.1), + Cpdata = ([5.08,6.78,7.93,8.72,9.73,10.35,11.19],'cal/(mol*K)'), + H298 = (0.72,'kcal/mol'), + S298 = (-11.64,'cal/(mol*K)'), ), - shortDesc = u"""O-CdCd BOZZELLI""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1126, - label = "Os-CdsCs", + index = -1, + label = "Cs-CtCdsSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Os-Cs(Cds-Cd)', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1127, - label = "Os-Cs(Cds-Od)", + index = -1, + label = "Cs-(Cds-Cd)CtSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 CO 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Ct 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.91,4.31,4.6,4.84,5.32,5.8,5.8],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-42.19,'kcal/mol','+|-',0.19), - S298 = (8.4,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""O-COCs BOZZELLI Jul91 S,Cp ABaldwin O/Cs/O !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1128, - label = "Os-Cs(Cds-Cd)", + index = -1, + label = "Cs-(Cds-Cds)CtSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cd 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.91,4.31,4.6,4.84,5.32,5.8,5.8],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-23.73,'kcal/mol','+|-',0.19), - S298 = (9.7,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""O-CdCs Hf RADOM vin-oh S A.Baldwin O/Cs/O !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Os-CdsCb", + label = "Cs-(Cds-Cdd)CtSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 {Cd,CO} 0 {1,S} -3 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -44583,19 +39273,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Os-Cb(Cds-Od)", + label = "Cs-(Cds-Cdd-Sd)CtSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Cb 0 {1,S} -3 CO 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -44603,19 +39294,20 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Os-Cb(Cds-Cd)", + label = "Cs-(Cds-Cdd-Cd)CtSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Cb 0 {1,S} -3 Cd 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -44623,128 +39315,120 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1129, - label = "Os-CsCs", + index = -1, + label = "Cs-C=SCtSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ct 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.4,3.7,3.7,3.8,4.4,4.6,4.6],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-23.2,'kcal/mol','+|-',0.19), - S298 = (8.68,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""O-CsCs BENSON !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1130, - label = "Os-CsCb", + index = -1, + label = "Cs-CtCtSsH", group = """ -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cb 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.4,3.7,3.7,3.8,4.4,4.6,4.6],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-22.6,'kcal/mol','+|-',0.19), - S298 = (9.7,'cal/(mol*K)','+|-',0.1), - ), - shortDesc = u"""O-CbCs REID, PRAUSNITZ and SHERWOOD !!!WARNING! Cp1500 value taken as Cp1000""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1131, - label = "Os-CbCb", + index = 1172, + label = "Cs-CbCsSsH", group = """ -1 * Os 0 {2,S} {3,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} 2 Cb 0 {1,S} -3 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([1.19,-0.24,-0.72,-0.51,0.43,1.36,1.75],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (-18.77,'kcal/mol','+|-',0.19), - S298 = (13.59,'cal/(mol*K)','+|-',0.1), + Cpdata = ([6.38,7.96,9.03,9.69,10.45,10.89,11.47],'cal/(mol*K)'), + H298 = (-1.66,'kcal/mol'), + S298 = (-13.65,'cal/(mol*K)'), ), - shortDesc = u"""O-CbCb CHERN 1/97 Hf PEDLEY, Mopac""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1600, - label = "Si", + index = -1, + label = "Cs-CbCdsSsH", group = """ -1 * Si 0 +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Cs-HHHH', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1400, - label = "S", + index = -1, + label = "Cs-(Cds-Cd)CbSsH", group = """ -1 * S 0 +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = u'Ss-CsCs', + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Sd", + label = "Cs-(Cds-Cds)CbSsH", group = """ -1 * Sd 0 +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -44752,65 +39436,40 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 1160, - label = "Sd-Cd", - group = -""" -1 * Sd 0 {2,D} -2 Cd 0 {1,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1161, - label = "Sd-Sd", + index = -1, + label = "Cs-(Cds-Cdd)CbSsH", group = """ -1 * Sd 0 {2,D} -2 Sd 0 {1,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.9,4.08,4.2,4.27,4.35,4.39,4.43],'cal/(mol*K)'), - H298 = (22.82,'kcal/mol'), - S298 = (26.89,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Ss", + label = "Cs-(Cds-Cdd-Sd)CbSsH", group = """ -1 * Ss 0 +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -44818,44 +39477,40 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1132, - label = "Ss-HH", + index = -1, + label = "Cs-(Cds-Cdd-Cd)CbSsH", group = """ -1 * Ss 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.15,8.48,8.85,9.26,10.08,10.82,12.1],'cal/(mol*K)'), - H298 = (-5.37,'kcal/mol'), - S298 = (50.52,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Ss-CH", + label = "Cs-C=SCbSsH", group = """ -1 * Ss 0 {2,S} {3,S} -2 C 0 {1,S} -3 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Cb 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} """, thermo = None, shortDesc = u"""""", @@ -44863,221 +39518,184 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1133, - label = "Ss-CsH", + index = -1, + label = "Cs-CbCtSsH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ct 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.17,6.22,6.4,6.65,7.18,7.65,8.45],'cal/(mol*K)'), - H298 = (5.05,'kcal/mol'), - S298 = (33.68,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1134, - label = "Ss-CdH", + index = -1, + label = "Cs-CbCbSsH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cd 0 {1,S} -3 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Ss 0 {1,S} +5 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.01,6.82,7.28,7.55,7.9,8.18,8.7],'cal/(mol*K)'), - H298 = (4.19,'kcal/mol'), - S298 = (32.23,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1153, - label = "Ss-C=SH", + index = -1, + label = "Cs-CSsHH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cd 0 {1,S} {4,D} -3 H 0 {1,S} -4 Sd 0 {2,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.01,6.82,7.28,7.55,7.9,8.18,8.7],'cal/(mol*K)'), - H298 = (4.19,'kcal/mol'), - S298 = (32.23,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1135, - label = "Ss-CtH", + index = 1163, + label = "Cs-CsSsHH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.22,6.87,7.26,7.55,7.94,8.24,8.73],'cal/(mol*K)'), - H298 = (6.27,'kcal/mol'), - S298 = (31.59,'cal/(mol*K)'), + Cpdata = ([5.11,6.59,7.97,9.15,10.99,12.33,14.32],'cal/(mol*K)'), + H298 = (-4.94,'kcal/mol'), + S298 = (9.92,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1136, - label = "Ss-CbH", + index = 1164, + label = "Cs-CdsSsHH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cb 0 {1,S} -3 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.65,7.07,7.33,7.5,7.79,8.05,8.53],'cal/(mol*K)'), - H298 = (3.91,'kcal/mol'), - S298 = (31.98,'cal/(mol*K)'), + Cpdata = ([8.17,9.71,10.55,11.14,12.11,12.95,14.43],'cal/(mol*K)'), + H298 = (-5.07,'kcal/mol'), + S298 = (6.75,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1458, - label = "Ss-COH", + index = -1, + label = "Cs-(Cds-Cd)SsHH", group = """ -1 * S 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 H 0 {1,S} -4 Od 0 {2,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.72,8.66,9.51,10.25,11.37,12.18,13.21],'cal/(mol*K)'), - H298 = (-25.85,'kcal/mol'), - S298 = (29.06,'cal/(mol*K)'), - ), - shortDesc = u"""CAC calc 1D-HR""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1147, - label = "Ss-SsH", + index = -1, + label = "Cs-(Cds-Cds)SsHH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Ss 0 {1,S} -3 H 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.75,6.48,7.02,7.43,8.03,8.43,9],'cal/(mol*K)'), - H298 = (1.97,'kcal/mol'), - S298 = (31.73,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1152, - label = "Ss-SsSs", + index = -1, + label = "Cs-(Cds-Cdd)SsHH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Ss 0 {1,S} -3 Ss 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.19,6.32,6.38,6.44,6.47,6.39,5.95],'cal/(mol*K)'), - H298 = (3.03,'kcal/mol'), - S298 = (11.18,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( index = -1, - label = "Ss-SsC", + label = "Cs-(Cds-Cdd-Sd)SsHH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Ss 0 {1,S} -3 C 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 Sd 0 {6,D} """, thermo = None, shortDesc = u"""""", @@ -45085,3311 +39703,2641 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1148, - label = "Ss-SsCs", + index = -1, + label = "Cs-(Cds-Cdd-Cd)SsHH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Ss 0 {1,S} -3 Cs 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cdd 0 {2,D} {7,D} +7 C 0 {6,D} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.59,5.73,5.79,5.8,5.74,5.65,5.43],'cal/(mol*K)'), - H298 = (6.99,'kcal/mol'), - S298 = (12.61,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1149, - label = "Ss-SsCd", + index = 1168, + label = "Cs-C=SSsHH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Ss 0 {1,S} -3 Cd 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cd 0 {1,S} {6,D} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Sd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.41,5.92,6.11,6.14,5.98,5.74,5.25],'cal/(mol*K)'), - H298 = (7.62,'kcal/mol'), - S298 = (12.13,'cal/(mol*K)'), + Cpdata = ([8.23,10.43,11.42,11.97,12.76,13.43,14.63],'cal/(mol*K)'), + H298 = (-6.13,'kcal/mol'), + S298 = (5.73,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1159, - label = "Ss-C=SSs", + index = 1165, + label = "Cs-CtSsHH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Ss 0 {1,S} -3 Cd 0 {1,S} {4,D} -4 Sd 0 {3,D} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Ct 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.25,5.49,5.65,5.74,5.74,5.65,5.37],'cal/(mol*K)'), - H298 = (7.9,'kcal/mol'), - S298 = (13.34,'cal/(mol*K)'), + Cpdata = ([5.19,7.02,8.42,9.51,11.14,12.34,14.18],'cal/(mol*K)'), + H298 = (-2.69,'kcal/mol'), + S298 = (9.75,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1150, - label = "Ss-SsCt", + index = 1166, + label = "Cs-CbSsHH", group = """ -1 * Ss 0 {2,S} {3,S} -2 Ss 0 {1,S} -3 Ct 0 {1,S} +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cb 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.3,5.8,5.94,5.94,5.77,5.57,5.24],'cal/(mol*K)'), - H298 = (11.93,'kcal/mol'), - S298 = (12.73,'cal/(mol*K)'), + Cpdata = ([6.3,7.96,9.19,10.12,11.53,12.59,14.26],'cal/(mol*K)'), + H298 = (-5.04,'kcal/mol'), + S298 = (8.26,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1151, - label = "Ss-SsCb", + index = 1093, + label = "O", group = """ -1 * Ss 0 {2,S} {3,S} -2 Ss 0 {1,S} -3 Cb 0 {1,S} +1 * O 0 """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.71,5.93,5.98,5.92,5.67,5.38,4.78],'cal/(mol*K)'), - H298 = (7.09,'kcal/mol'), - S298 = (11.38,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = u'Os-CsCs', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = -1, - label = "Ss-CC", + index = 1094, + label = "Od", group = """ -1 * Ss 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +1 * Od 0 """, - thermo = None, + thermo = u'Od-Cd', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1137, - label = "Ss-CsCs", + index = 1095, + label = "Od-Cd", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} +1 * Od 0 {2,D} +2 {Cd,CO} 0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.8,5.76,5.63,5.51,5.3,5.18,5.07],'cal/(mol*K)'), - H298 = (11.41,'kcal/mol'), - S298 = (13.72,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""In this case the C is treated as the central atom""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1138, - label = "Ss-CsCd", + index = 1096, + label = "Od-Od", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cd 0 {1,S} +1 * Od 0 {2,D} +2 Od 0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.68,6.98,6.89,6.65,6.16,5.79,5.33],'cal/(mol*K)'), - H298 = (9.83,'kcal/mol'), - S298 = (11.01,'cal/(mol*K)'), + Cpdata = ([3.5,3.575,3.685,3.8,3.99,4.12,4.29],'cal/(mol*K)'), + H298 = (14.01,'kcal/mol'), + S298 = (24.085,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""A. Vandeputte""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1154, - label = "Ss-C=SCs", + index = 1943, + label = "Od-N3d", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cd 0 {1,S} {4,D} -4 Sd 0 {3,D} +1 * Od 0 {2,D} +2 N3d 0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.43,5.15,5.65,5.92,6.04,5.97,5.72],'cal/(mol*K)'), - H298 = (6.87,'kcal/mol'), - S298 = (11.81,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1139, - label = "Ss-CsCt", + index = 1944, + label = "Od-N5d", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Ct 0 {1,S} +1 * Od 0 {2,D} +2 N5d 0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.45,5.71,5.77,5.73,5.57,5.42,5.2],'cal/(mol*K)'), - H298 = (12.03,'kcal/mol'), - S298 = (13.23,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1140, - label = "Ss-CsCb", + index = 1097, + label = "Os", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cb 0 {1,S} +1 * Os 0 """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.62,5.74,5.7,5.6,5.38,5.22,5],'cal/(mol*K)'), - H298 = (10.51,'kcal/mol'), - S298 = (12.6,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = u'Os-(Cds-Cd)(Cds-Cd)', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1141, - label = "Ss-CdCd", + index = 1945, + label = "Os-N", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} +1 * Os 0 {2,S} +2 N 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.82,6.48,6.62,6.51,6.09,5.74,5.25],'cal/(mol*K)'), - H298 = (10.56,'kcal/mol'), - S298 = (12.24,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1155, - label = "Ss-C=SCd", + index = 1935, + label = "Os-CN", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} {4,D} -4 Sd 0 {3,D} +1 * Os 0 {2,S} {3,S} +2 C 0 {1,S} +3 N 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.13,6.41,7.01,7.14,6.87,6.48,5.84],'cal/(mol*K)'), - H298 = (7.78,'kcal/mol'), - S298 = (10.23,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1158, - label = "Ss-C=SC=S", + index = 1874, + label = "Os-CsN3s", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cd 0 {1,S} {4,D} -3 Cd 0 {1,S} {5,D} -4 Sd 0 {2,D} -5 Sd 0 {3,D} +1 * Os 0 {2,S} {3,S} +2 N3s 0 {1,S} +3 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.98,5.28,5.67,6.04,6.51,6.52,5.77],'cal/(mol*K)'), - H298 = (12.91,'kcal/mol'), - S298 = (12.96,'cal/(mol*K)'), + Cpdata = ([3.5,3.6,4,4.3,4.7,4.8,4.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (-9.2,'kcal/mol','+|-',1.3), + S298 = (7.2,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1142, - label = "Ss-CdCt", + index = 1875, + label = "Os-CsN3d", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 N3d 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.34,5.99,6.17,6.13,5.88,5.63,5.27],'cal/(mol*K)'), - H298 = (12.84,'kcal/mol'), - S298 = (12.07,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1156, - label = "Ss-C=SCt", + index = 1847, + label = "Os-Cs(N3dOd)", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cd 0 {1,S} {4,D} -3 Ct 0 {1,S} -4 Sd 0 {2,D} +1 * Os 0 {2,S} {4,S} +2 N3d 0 {1,S} {3,D} +3 Od 0 {2,D} +4 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.39,4.92,5.17,5.28,5.33,5.29,5.19],'cal/(mol*K)'), - H298 = (15.16,'kcal/mol'), - S298 = (14.06,'cal/(mol*K)'), + Cpdata = ([10.6,11.3,11.9,12.6,13.6,14.3,14.8],'cal/(mol*K)','+|-',[0.8,0.8,0.8,0.8,0.8,0.8,0.8]), + H298 = (-4.8,'kcal/mol','+|-',1.1), + S298 = (40,'cal/(mol*K)','+|-',1), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1143, - label = "Ss-CdCb", + index = 1877, + label = "Os-CdN3d", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cd 0 {1,S} +3 N3d 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.91,6.42,6.51,6.38,6,5.65,5.07],'cal/(mol*K)'), - H298 = (10.23,'kcal/mol'), - S298 = (11.93,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1157, - label = "Ss-C=SCb", + index = 1878, + label = "Os-(Cd-Cd)(N3dOd)", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cd 0 {1,S} {4,D} -3 Cb 0 {1,S} -4 Sd 0 {2,D} +1 * Os 0 {2,S} {4,S} +2 N3d 0 {1,S} {3,D} +3 Od 0 {2,D} +4 Cd 0 {1,S} {5,D} {6,S} +5 Cd 0 {4,D} +6 R 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.08,5.5,5.68,5.7,5.59,5.42,5.05],'cal/(mol*K)'), - H298 = (10.76,'kcal/mol'), - S298 = (13.05,'cal/(mol*K)'), + Cpdata = ([11.1,11.7,12.2,12.7,13.5,14.1,14.9],'cal/(mol*K)','+|-',[0.7,0.7,0.7,0.7,0.7,0.7,0.7]), + H298 = (-5.3,'kcal/mol','+|-',0.9), + S298 = (39.5,'cal/(mol*K)','+|-',0.9), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1144, - label = "Ss-CtCt", + index = 1876, + label = "Os-CsN5d", group = """ -1 * Ss 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 N5d 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.61,5.28,5.46,5.47,5.37,5.27,5.11],'cal/(mol*K)'), - H298 = (19.93,'kcal/mol'), - S298 = (13.38,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1145, - label = "Ss-CtCb", + index = 1848, + label = "Os-Cs(N5dOdOs)", group = """ -1 * Ss 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 Cb 0 {1,S} +1 * Os 0 {2,S} {5,S} +2 N5d 0 {1,S} {3,D} {4,S} +3 Od 0 {2,D} +4 Os 0 {2,S} +5 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.6,5.94,5.94,5.82,5.56,5.35,5.06],'cal/(mol*K)'), - H298 = (13.27,'kcal/mol'), - S298 = (11.87,'cal/(mol*K)'), + Cpdata = ([12.2,13.9,15.4,16.6,18.4,19.3,19.9],'cal/(mol*K)','+|-',[0.8,0.8,0.8,0.8,0.8,0.8,0.8]), + H298 = (-19.1,'kcal/mol','+|-',1.1), + S298 = (45.3,'cal/(mol*K)','+|-',1), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1146, - label = "Ss-CbCb", + index = 1879, + label = "Os-CdN5d", group = """ -1 * Ss 0 {2,S} {3,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cd 0 {1,S} +3 N5d 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.27,5.7,5.8,5.74,5.53,5.35,5.09],'cal/(mol*K)'), - H298 = (10.52,'kcal/mol'), - S298 = (12.32,'cal/(mol*K)'), - ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + thermo = None, + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( - index = 1800, - label = "Cs-N3sHHH", + index = 1880, + label = "Os-(Cd-CdHH)(N5dOdOs)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N3s 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * Os 0 {2,S} {5,S} +2 N5d 0 {1,S} {3,D} {4,S} +3 Od 0 {2,D} +4 Os 0 {2,S} +5 Cd 0 {1,S} {6,D} {7,S} +6 Cd 0 {5,D} +7 R 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.19,7.84,9.40,10.79,13.02,14.77,17.58],'cal/(mol*K)'), - H298 = (-10.08,'kcal/mol'), - S298 = (30.41,'cal/(mol*K)'), + Cpdata = ([12.4,14.2,15.7,16.9,18.5,19.3,20.1],'cal/(mol*K)','+|-',[0.8,0.8,0.8,0.8,0.8,0.8,0.8]), + H298 = (-18.4,'kcal/mol','+|-',1.1), + S298 = (45.4,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1801, - label = "Cs-(N3dN3d)HHH", + index = 1936, + label = "Os-ON", group = -""" -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 N3d 0 {1,S} {3,D} -3 N3d 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +""" +1 * Os 0 {2,S} {3,S} +2 O 0 {1,S} +3 N 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6,7.8,9.4,10.8,13.1,14.8,17.6],'cal/(mol*K)','+|-',[0.6,0.6,0.6,0.6,0.6,0.6,0.6]), - H298 = (-9,'kcal/mol','+|-',0.8), - S298 = (30.2,'cal/(mol*K)','+|-',0.8), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) - - - - - - - - - entry( - index = 1802, - label = "Cs-N3sCsHH", + index = 1881, + label = "Os-OsN3s", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +1 * Os 0 {2,S} {3,S} 2 N3s 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +3 Os 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.25,6.90,8.28,9.39,11.09,12.34,14.8],'cal/(mol*K)'), - H298 = (-6.6,'kcal/mol'), - S298 = (9.8,'cal/(mol*K)'), + Cpdata = ([4.3,4.9,5.6,6.3,7,7.1,6.5],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (5.3,'kcal/mol','+|-',1.3), + S298 = (6.9,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1803, - label = "Cs-N3sCsCsH", + index = 1882, + label = "Os-OsN3d", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N3s 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 N3d 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.67,6.32,7.64,8.39,9.56,10.23,11.905],'cal/(mol*K)'), - H298 = (-5.2,'kcal/mol'), - S298 = (-11.7,'cal/(mol*K)'), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1804, - label = "Cs-N3sCsCsCs", + index = 1883, + label = "Os-Os(N3dOd)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N3s 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * Os 0 {2,S} {4,S} +2 N3d 0 {1,S} {3,D} +3 Od 0 {2,D} +4 Os 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.35,6.16,7.31,7.91,8.49,8.5,8.525],'cal/(mol*K)'), - H298 = (-3.2,'kcal/mol'), - S298 = (-34.1,'cal/(mol*K)'), + Cpdata = ([11.7,12.9,13.6,14.2,15,15.5,16],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (15.2,'kcal/mol','+|-',1.3), + S298 = (40.7,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1805, - label = "Cs-(N3dN3d)CsHH", + index = 1937, + label = "Os-NN", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 N3d 0 {1,S} {3,D} -3 N3d 0 {2,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 N 0 {1,S} +3 N 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.3,6.9,8.3,9.4,11.1,12.3,14.2],'cal/(mol*K)','+|-',[0.6,0.6,0.6,0.6,0.6,0.6,0.6]), - H298 = (-5.5,'kcal/mol','+|-',0.8), - S298 = (9.4,'cal/(mol*K)','+|-',0.8), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1806, - label = "Cs-(N3dN3d)CsCsH", + index = 1884, + label = "Os-N3sN3s", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 N3d 0 {1,S} {3,S} -3 N3d 0 {2,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 N3s 0 {1,S} +3 N3s 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), - H298 = (-3.3,'kcal/mol'), - S298 = (-11.7,'cal/(mol*K)'), + Cpdata = ([3.8,4.6,5.1,5.2,5.2,4.9,4.3],'cal/(mol*K)','+|-',[1.6,1.6,1.6,1.6,1.6,1.6,1.6]), + H298 = (5.7,'kcal/mol','+|-',2.2), + S298 = (6.8,'cal/(mol*K)','+|-',2.1), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1807, - label = "Cs-(N3dN3d)CsCsCs", + index = 1885, + label = "Os-N3sN3d", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 N3d 0 {1,S} {3,S} -3 N3d 0 {2,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cs 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 N3s 0 {1,S} +3 N3d 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), - H298 = (-1.9,'kcal/mol'), - S298 = (-34.7,'cal/(mol*K)'), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1808, - label = "N3s-CsHH", + index = 1886, + label = "Os-N3s(N3dOd)", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 * Os 0 {2,S} {4,S} +2 N3d 0 {1,S} {3,D} +3 Od 0 {2,D} +4 N3s 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.72,6.51,7.32,8.07,9.41,10.47,12.28],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (29.71,'cal/(mol*K)'), + Cpdata = ([10.2,11.5,12.4,13,13.9,14.3,14.8],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (10.8,'kcal/mol','+|-',1.3), + S298 = (40.8,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1809, - label = "N3s-CsCsH", + index = 1098, + label = "Os-HH", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.20,5.21,6.13,6.83,7.90,8.65,9.55],'cal/(mol*K)'), - H298 = (15.4,'kcal/mol'), - S298 = (8.94,'cal/(mol*K)'), + Cpdata = ([8.03,8.19,8.42,8.68,9.26,9.86,11.26],'cal/(mol*K)'), + H298 = (-57.8,'kcal/mol','+|-',0.01), + S298 = (46.51,'cal/(mol*K)','+|-',0.002), ), - shortDesc = u"""""", + shortDesc = u"""O-HH WATER. !!!Using NIST value for H2O, S(group) = S(H2O) + Rln(2)""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1810, - label = "N3s-CsCsCs", + index = 1099, + label = "Os-OsH", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.48,4.56,5.43,5.97,6.56,6.67,6.50],'cal/(mol*K)'), - H298 = (24.4,'kcal/mol'), - S298 = (-13.46,'cal/(mol*K)'), + Cpdata = ([5.21,5.72,6.17,6.66,7.15,7.61,8.43],'cal/(mol*K)','+|-',[0.07,0.07,0.07,0.07,0.07,0.07,0.07]), + H298 = (-16.3,'kcal/mol','+|-',0.14), + S298 = (27.83,'cal/(mol*K)','+|-',0.07), ), - shortDesc = u"""""", + shortDesc = u"""O-OH SANDIA 1/2*H2O2""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1811, - label = "N3s-N3sHH", + index = 1100, + label = "Os-OsOs", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 N3s 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 Os 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.10,7.38,8.43,9.27,10.54,11.52,13.19],'cal/(mol*K)'), - H298 = (11.4,'kcal/mol'), - S298 = (29.13,'cal/(mol*K)'), + Cpdata = ([2.2,3.64,4.2,4.34,4.62,4.9,4.9],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (8.85,'kcal/mol','+|-',0.16), + S298 = (9.4,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-OO LAY 1997=20 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1812, - label = "N3s-N3sCsH", + index = 1101, + label = "Os-CH", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 H 0 {1,S} -4 N3s 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 C 0 {1,S} +3 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.82,5.8,6.5,7.0,7.8,8.3,9.0],'cal/(mol*K)'), - H298 = (20.9,'kcal/mol'), - S298 = (9.61,'cal/(mol*K)'), - ), + thermo = u'Os-CsH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1813, - label = "N3s-CsCsN3s", + index = 1102, + label = "Os-CtH", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 N3s 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.7,4.9,5.8,6.3,6.8,6.8,6.7],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (26.8,'kcal/mol','+|-',1.3), - S298 = (-14.5,'cal/(mol*K)','+|-',1.2), + Cpdata = ([4.3,4.5,4.82,5.23,6.02,6.61,7.44],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-37.9,'kcal/mol','+|-',0.16), + S298 = (29.1,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-CtH BENSON (Assigned O-CsH)""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1814, - label = "N3s-N3sCbH", + index = 1103, + label = "Os-CdsH", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 N3s 0 {1,S} -3 Cb 0 {1,S} -4 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 {Cd,CO} 0 {1,S} +3 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (22.1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = u'Os-(Cds-Cd)H', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1815, - label = "N3d-N3dH", + index = 1104, + label = "Os-(Cds-Od)H", group = """ -1 * N3d 0 {2,S} {3,D} -2 H 0 {1,S} -3 N3d 0 {1,D} +1 * Os 0 {2,S} {3,S} +2 CO 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.38,4.89,5.44,5.94,6.77,7.42,8.44],'cal/(mol*K)'), - H298 = (25.1,'kcal/mol'), - S298 = (26.8,'cal/(mol*K)'), + Cpdata = ([3.8,5,5.8,6.3,7.2,7.8,7.8],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-58.1,'kcal/mol','+|-',0.16), + S298 = (24.5,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-COH !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1817, - label = "N3s-CbHH", + index = 1105, + label = "Os-(Cds-Cd)H", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 H 0 {1,S} +4 Cd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.72,6.51,7.32,8.07,9.41,10.47,12.28],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (29.71,'cal/(mol*K)'), + Cpdata = ([4.3,4.5,4.82,5.23,6.02,6.61,7.44],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-37.9,'kcal/mol','+|-',0.16), + S298 = (29.1,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-CdH BENSON (Assigned O-CsH)""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1818, - label = "N3s-CbCsH", + index = 1106, + label = "Os-CsH", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (14.9,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([4.3,4.5,4.82,5.23,6.02,6.61,7.44],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-37.9,'kcal/mol','+|-',0.2), + S298 = (29.07,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-CsH BENSON""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1819, - label = "N3s-CbCsCs", + index = 1107, + label = "Os-CbH", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (26.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([4.3,4.5,4.82,5.23,6.02,6.61,7.44],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-37.9,'kcal/mol','+|-',0.16), + S298 = (29.1,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-CbH BENSON (Assigned O-CsH)""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1820, - label = "N3s-CbCbH", + index = 1457, + label = "Os-CSH", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 H 0 {1,S} +1 * O 0 {2,S} {3,S} +2 C 0 {1,S} {4,D} +3 H 0 {1,S} +4 Sd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (16.3,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([7.17,8.51,9.68,10.66,12.14,13.14,14.38],'cal/(mol*K)'), + H298 = (-20.04,'kcal/mol'), + S298 = (33.59,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CAC calc 1D-HR""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1821, - label = "Cb-CbCbN3s", + index = 1108, + label = "Os-OsC", group = """ -1 * Cb 0 {2,B} {3,B} {4,S} -2 Cb 0 {1,B} -3 Cb 0 {1,B} -4 N3s 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 C 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.95,5.21,5.94,6.32,6.53,6.56,6.635],'cal/(mol*K)'), - H298 = (-0.5,'kcal/mol'), - S298 = (-9.69,'cal/(mol*K)'), - ), + thermo = u'Os-OsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1822, - label = "N3d-N3dN3s", + index = 1109, + label = "Os-OsCt", group = """ -1 * N3d 0 {2,D} {3,S} -2 N3d 0 {1,D} -3 N3s 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 Ct 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (23.0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([3.9,4.31,4.6,4.84,5.32,5.8,5.8],'cal/(mol*K)','+|-',[0.15,0.15,0.15,0.15,0.15,0.15,0.15]), + H298 = (7,'kcal/mol','+|-',0.3), + S298 = (10.8,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""""", + shortDesc = u"""O-OCb Hf JWB plot S,Cp assigned O/O/Cd !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1823, - label = "Cds-OdN3sH", + index = 1110, + label = "Os-OsCds", group = """ -1 * {Cd,CO} 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 N3s 0 {1,S} -4 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 {Cd,CO} 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.03,7.87,8.82,9.68,11.16,12.2,14.8],'cal/(mol*K)'), - H298 = (-29.6,'kcal/mol'), - S298 = (34.93,'cal/(mol*K)'), - ), + thermo = u'Os-Os(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1824, - label = "Cds-OdN3sCs", + index = 1111, + label = "Os-Os(Cds-Od)", group = """ -1 * {Cd,CO} 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 N3s 0 {1,S} -4 Cs 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 CO 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.37,6.17,7.07,7.66,9.62,11.19,15.115],'cal/(mol*K)'), - H298 = (-32.8,'kcal/mol'), - S298 = (16.2,'cal/(mol*K)'), + Cpdata = ([3.53,5.02,5.79,6.08,6.54,6.49,6.49],'cal/(mol*K)','+|-',[0.15,0.15,0.15,0.15,0.15,0.15,0.15]), + H298 = (-23.22,'kcal/mol','+|-',0.3), + S298 = (9.11,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""""", + shortDesc = u"""O-OCO jwl cbsQ 99 cqcho=20 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1825, - label = "N3s-(CO)HH", + index = 1112, + label = "Os-Os(Cds-Cd)", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 CO 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 Cd 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.07,5.74,7.13,8.29,9.96,11.22,14.37],'cal/(mol*K)'), - H298 = (-14.9,'kcal/mol'), - S298 = (-24.69,'cal/(mol*K)'), + Cpdata = ([3.5,3.87,3.95,4.15,4.73,4.89,4.89],'cal/(mol*K)','+|-',[0.15,0.15,0.15,0.15,0.15,0.15,0.15]), + H298 = (1.64,'kcal/mol','+|-',0.3), + S298 = (10.12,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""""", + shortDesc = u"""O-OCd WESTMORELAND S,Cp LAY'9405 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1826, - label = "N3s-(CO)CsH", + index = 1113, + label = "Os-OsCs", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (-4.4,'kcal/mol'), - S298 = (3.9,'cal/(mol*K)'), + Cpdata = ([3.9,4.31,4.6,4.84,5.32,5.8,5.8],'cal/(mol*K)','+|-',[0.15,0.15,0.15,0.15,0.15,0.15,0.15]), + H298 = (-5.4,'kcal/mol','+|-',0.3), + S298 = (8.54,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""""", + shortDesc = u"""O-OCs LAY 1997 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1827, - label = "N3s-(CO)CsCs", + index = 1114, + label = "Os-OsCb", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 Cb 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = u'Os-Os(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1828, - label = "N3s-(CO)CbH", + index = 1115, + label = "Os-CC", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 C 0 {1,S} +3 C 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = u'Os-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1829, - label = "N3s-(CO)(CO)H", + index = 1116, + label = "Os-CtCt", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (-18.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = u'Os-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1830, - label = "N3s-(CO)(CO)Cs", + index = 1117, + label = "Os-CtCds", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cs 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 {Cd,CO} 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (-5.9,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = u'Os-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1831, - label = "N3s-(CO)(CO)Cb", + index = 1118, + label = "Os-Ct(Cds-Od)", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cb 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (-0.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = u'Os-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1832, - label = "Cs-(CtN3t)CsHH", + index = 1119, + label = "Os-Ct(Cds-Cd)", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 Ct 0 {1,S} {3,T} -3 N3t 0 {2,T} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.3,13.5,15.3,16.8,19.2,20.9,23.5],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (22.9,'kcal/mol','+|-',1.3), - S298 = (39.8,'cal/(mol*K)','+|-',1.2), - ), + thermo = u'Os-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1833, - label = "Cs-(CtN3t)CsCsH", + index = 1120, + label = "Os-CtCs", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 Ct 0 {1,S} {3,T} -3 N3t 0 {2,T} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.00,12.70,14.10,15.40,17.30,18.60,21.85],'cal/(mol*K)'), - H298 = (25.8,'kcal/mol'), - S298 = (19.80,'cal/(mol*K)'), - ), + thermo = u'Os-Cs(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1834, - label = "Cs-(CtN3t)CsCsCs", + index = 1873, + label = "Os-Cs(CtN3t)", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} +1 * Os 0 {2,S} {4,S} 2 Ct 0 {1,S} {3,T} 3 N3t 0 {2,T} 4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.4,13.4,14.6,15.3,16.3,16.7,17.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (28.3,'kcal/mol','+|-',1.3), - S298 = (-3.0,'cal/(mol*K)','+|-',1.2), + Cpdata = ([9.1,9.8,10.6,11.2,12.3,13,13.8],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (10,'kcal/mol','+|-',1.3), + S298 = (39.1,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1835, - label = "Cs-(CtN3t)(CtN3t)CsCs", + index = 1121, + label = "Os-CtCb", group = """ -1 * Cs 0 {2,S} {4,S} {6,S} {7,S} -2 Ct 0 {1,S} {3,T} -3 N3t 0 {2,T} -4 Ct 0 {1,S} {5,T} -5 N3t 0 {4,T} -6 Cs 0 {1,S} -7 Cs 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (28.4,'cal/(mol*K)'), - ), + thermo = u'Os-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1836, - label = "Cds-CdsH(CtN3t)", + index = 1122, + label = "Os-CdsCds", group = """ -1 * Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 H 0 {1,S} -4 Ct 0 {1,S} {5,T} -5 N3t 0 {4,T} +1 * Os 0 {2,S} {3,S} +2 {Cd,CO} 0 {1,S} +3 {Cd,CO} 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.3,12,13.4,14.6,16.3,17.5,19.4],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (38.5,'kcal/mol','+|-',1.3), - S298 = (37.6,'cal/(mol*K)','+|-',1.2), - ), + thermo = u'Os-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1837, - label = "Cds-Cd(CtN3t)(CtN3t)", + index = 1123, + label = "Os-(Cds-Od)(Cds-Od)", group = """ -1 * Cd 0 {2,S} {4,S} {6,D} -2 Ct 0 {1,S} {3,T} -3 N3t 0 {2,T} -4 Ct 0 {1,S} {5,T} -5 N3t 0 {4,T} -6 Cd 0 {1,D} +1 * Os 0 {2,S} {3,S} +2 CO 0 {1,S} +3 CO 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (84.1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([3.45,4.74,5.28,5.74,5.89,6.1,6.1],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-46,'kcal/mol','+|-',0.19), + S298 = (2.5,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-COCO Hf BENSON S,Cp Mopac=3D""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1838, - label = "Cd-CdH(N5dOdOs)", + index = 1124, + label = "Os-(Cds-Od)(Cds-Cd)", group = """ -1 * Cd 0 {2,D} {5,S} {8,S} -2 Cd 0 {1,D} {3,S} {4,S} -3 R 0 {2,S} -4 R 0 {2,S} -5 N5d 0 {1,S} {6,D} {7,S} -6 Od 0 {5,D} -7 Os 0 {5,S} -8 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 CO 0 {1,S} +3 Cd 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.7,15.4,17.6,19.3,21.7,23.1,25],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (2.0,'kcal/mol','+|-',1.3), - S298 = (44.3,'cal/(mol*K)','+|-',1.2), - ), + thermo = u'Os-(Cds-Cd)(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1839, - label = "Cb-(CtN3t)", + index = 1125, + label = "Os-(Cds-Cd)(Cds-Cd)", group = """ -1 * Cb 0 {2,S} -2 Ct 0 {1,S} {3,T} -3 N3t 0 {2,T} +1 * Os 0 {2,S} {3,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.8,11.2,12.3,13.1,14.2,14.9,16.65],'cal/(mol*K)'), - H298 = (35.8,'kcal/mol'), - S298 = (20.5,'cal/(mol*K)'), + Cpdata = ([3.4,3.7,3.7,3.8,4.4,4.6,4.8],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-19.61,'kcal/mol','+|-',0.19), + S298 = (10,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-CdCd BOZZELLI""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1840, - label = "Ct-Ct(CtN3t)", + index = 1126, + label = "Os-CdsCs", group = """ -1 * Ct 0 {2,T} {3,S} -2 Ct 0 {1,T} -3 Ct 0 {1,S} {4,T} -4 N3t 0 {3,T} +1 * Os 0 {2,S} {3,S} +2 {Cd,CO} 0 {1,S} +3 Cs 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.3,11.3,12.1,12.7,13.6,14.3,15.3],'cal/(mol*K)'), - H298 = (63.8,'kcal/mol'), - S298 = (35.4,'cal/(mol*K)'), - ), + thermo = u'Os-Cs(Cds-Cd)', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1841, - label = "Cs-(N5dOdOs)CsHH", + index = 1127, + label = "Os-Cs(Cds-Od)", group = """ -1 * Cs 0 {2,S} {5,S} {6,S} {7,S} -2 N5d 0 {1,S} {3,D} {4,S} -3 Od 0 {2,D} -4 Os 0 {2,S} -5 Cs 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 CO 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.9,15.8,18.3,20.3,23.3,25.4,28.3],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (-14.8,'kcal/mol','+|-',1.3), - S298 = (48.9,'cal/(mol*K)','+|-',1.2), + Cpdata = ([3.91,4.31,4.6,4.84,5.32,5.8,5.8],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-42.19,'kcal/mol','+|-',0.19), + S298 = (8.4,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-COCs BOZZELLI Jul91 S,Cp ABaldwin O/Cs/O !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1842, - label = "Cs-(N5dOdOs)CsCsH", + index = 1128, + label = "Os-Cs(Cds-Cd)", group = """ -1 * Cs 0 {2,S} {5,S} {6,S} {7,S} -2 N5d 0 {1,S} {3,D} {4,S} -3 Od 0 {2,D} -4 Os 0 {2,S} -5 Cs 0 {1,S} -6 Cs 0 {1,S} -7 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cd 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.6,16.1,18.1,19.6,21.8,23.2,25.1],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (-13.9,'kcal/mol','+|-',1.3), - S298 = (27.5,'cal/(mol*K)','+|-',1.2), + Cpdata = ([3.91,4.31,4.6,4.84,5.32,5.8,5.8],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-23.73,'kcal/mol','+|-',0.19), + S298 = (9.7,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-CdCs Hf RADOM vin-oh S A.Baldwin O/Cs/O !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1843, - label = "Cs-(N5dOdOs)CsCsCs", + index = -1, + label = "Os-CdsCb", group = """ -1 * Cs 0 {2,S} {5,S} {6,S} {7,S} -2 N5d 0 {1,S} {3,D} {4,S} -3 Od 0 {2,D} -4 Os 0 {2,S} -5 Cs 0 {1,S} -6 Cs 0 {1,S} -7 Cs 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 {Cd,CO} 0 {1,S} +3 Cb 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.5,16,17.8,18.9,20.3,21.1,21.9],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (-12.7,'kcal/mol','+|-',1.3), - S298 = (5.2,'cal/(mol*K)','+|-',1.2), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1846, - label = "Cs-(N5dOdOs)(N5dOdOs)CsH", + index = -1, + label = "Os-Cb(Cds-Od)", group = """ -1 * Cs 0 {2,S} {5,S} {8,S} {9,S} -2 N5d 0 {1,S} {3,D} {4,S} -3 Od 0 {2,D} -4 Os 0 {2,S} -5 N5d 0 {1,S} {6,D} {7,S} -6 Od 0 {5,D} -7 Os 0 {5,S} -8 Cs 0 {1,S} -9 H 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (-14.9,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1847, - label = "Os-Cs(N3dOd)", + index = -1, + label = "Os-Cb(Cds-Cd)", group = """ -1 * Os 0 {2,S} {4,S} -2 N3d 0 {1,S} {3,D} -3 Od 0 {2,D} -4 Cs 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.6,11.3,11.9,12.6,13.6,14.3,14.8],'cal/(mol*K)','+|-',[0.8,0.8,0.8,0.8,0.8,0.8,0.8]), - H298 = (-4.8,'kcal/mol','+|-',1.1), - S298 = (40,'cal/(mol*K)','+|-',1), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1848, - label = "Os-Cs(N5dOdOs)", + index = 1129, + label = "Os-CsCs", group = """ -1 * Os 0 {2,S} {5,S} -2 N5d 0 {1,S} {3,D} {4,S} -3 Od 0 {2,D} -4 Os 0 {2,S} -5 Cs 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.2,13.9,15.4,16.6,18.4,19.3,19.9],'cal/(mol*K)','+|-',[0.8,0.8,0.8,0.8,0.8,0.8,0.8]), - H298 = (-19.1,'kcal/mol','+|-',1.1), - S298 = (45.3,'cal/(mol*K)','+|-',1), + Cpdata = ([3.4,3.7,3.7,3.8,4.4,4.6,4.6],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-23.2,'kcal/mol','+|-',0.19), + S298 = (8.68,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-CsCs BENSON !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1849, - label = "Ct-CtN3s", + index = 1130, + label = "Os-CsCb", group = """ -1 * Ct 0 {2,T} {3,S} -2 Ct 0 {1,T} -3 N3s 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cb 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.4,3.7,3.7,3.8,4.4,4.6,4.6],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-22.6,'kcal/mol','+|-',0.19), + S298 = (9.7,'cal/(mol*K)','+|-',0.1), + ), + shortDesc = u"""O-CbCs REID, PRAUSNITZ and SHERWOOD !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1850, - label = "Ct-N3tCs", + index = 1131, + label = "Os-CbCb", group = """ -1 * Ct 0 {2,T} {3,S} -2 N3t 0 {1,T} -3 Cs 0 {1,S} +1 * Os 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([1.19,-0.24,-0.72,-0.51,0.43,1.36,1.75],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (-18.77,'kcal/mol','+|-',0.19), + S298 = (13.59,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""""", + shortDesc = u"""O-CbCb CHERN 1/97 Hf PEDLEY, Mopac""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1851, - label = "Ct-N3tCd", + index = 1600, + label = "Si", group = """ -1 * Ct 0 {2,T} {3,S} -2 N3t 0 {1,T} -3 Cd 0 {1,S} +1 * Si 0 """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = u'Cs-HHHH', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1852, - label = "Ct-N3tOs", + index = 1400, + label = "S", group = """ -1 * Ct 0 {2,T} {3,S} -2 N3t 0 {1,T} -3 Os 0 {1,S} +1 * S 0 """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = u'Ss-CsCs', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1853, - label = "Ct-N3tN3s", + index = -1, + label = "Sd", group = """ -1 * Ct 0 {2,T} {3,S} -2 N3t 0 {1,T} -3 N3s 0 {1,S} +1 * Sd 0 """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1854, - label = "Cdd-N3dCd", + index = 1160, + label = "Sd-Cd", group = """ -1 * Cdd 0 {2,D} {3,D} -2 N3d 0 {1,D} -3 Cd 0 {1,D} +1 * Sd 0 {2,D} +2 Cd 0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.5,5.1,5.6,6,6.5,6.9,7.4],'cal/(mol*K)','+|-',[1.1,1.1,1.1,1.1,1.1,1.1,1.1]), - H298 = (25.9,'kcal/mol','+|-',1.5), - S298 = (19.7,'cal/(mol*K)','+|-',1.4), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1855, - label = "Cd-N3dCsCs", + index = 1161, + label = "Sd-Sd", group = """ -1 * Cd 0 {2,D} {3,S} {4,S} -2 N3d 0 {1,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 * Sd 0 {2,D} +2 Sd 0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.5,4.2,5,5.6,6.6,7.2,7.9],'cal/(mol*K)','+|-',[0.9,0.9,0.9,0.9,0.9,0.9,0.9]), - H298 = (5.7,'kcal/mol','+|-',1.2), - S298 = (2,'cal/(mol*K)','+|-',1.1), + Cpdata = ([3.9,4.08,4.2,4.27,4.35,4.39,4.43],'cal/(mol*K)'), + H298 = (22.82,'kcal/mol'), + S298 = (26.89,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1856, - label = "Cd-N3dCsH", + index = -1, + label = "Ss", group = """ -1 * Cd 0 {2,D} {3,S} {4,S} -2 N3d 0 {1,D} -3 Cs 0 {1,S} -4 H 0 {1,S} +1 * Ss 0 """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.5,6.3,7.2,8,9.3,10.2,11.6],'cal/(mol*K)','+|-',[0.9,0.9,0.9,0.9,0.9,0.9,0.9]), - H298 = (3.3,'kcal/mol','+|-',1.3), - S298 = (21.2,'cal/(mol*K)','+|-',1.2), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1857, - label = "Cd-N3dHH", + index = 1132, + label = "Ss-HH", group = """ -1 * Cd 0 {2,D} {3,S} {4,S} -2 N3d 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.2,7.4,8.7,9.8,11.5,12.9,15],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (4.4,'kcal/mol','+|-',1.4), - S298 = (40.8,'cal/(mol*K)','+|-',1.3), + Cpdata = ([8.15,8.48,8.85,9.26,10.08,10.82,12.1],'cal/(mol*K)'), + H298 = (-5.37,'kcal/mol'), + S298 = (50.52,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1858, - label = "Cd-CdCs(CtN3t)", + index = -1, + label = "Ss-CH", group = """ -1 * Cd 0 {2,D} {5,S} {6,S} -2 Cd 0 {1,D} {3,S} {4,S} -3 R 0 {2,S} -4 R 0 {2,S} -5 Cs 0 {1,S} -6 Ct 0 {1,S} {7,T} -7 N3t 0 {6,T} +1 * Ss 0 {2,S} {3,S} +2 C 0 {1,S} +3 H 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.2,10.6,11.7,12.5,13.8,14.7,15.9],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (40.2,'kcal/mol','+|-',1.3), - S298 = (17.9,'cal/(mol*K)','+|-',1.2), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1859, - label = "Cd-CdCsN3s", + index = 1133, + label = "Ss-CsH", group = """ -1 * Cd 0 {2,D} {5,S} {6,S} -2 Cd 0 {1,D} {3,S} {4,S} -3 R 0 {2,S} -4 R 0 {2,S} -5 Cs 0 {1,S} -6 N3s 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.8,5,5.9,6.4,6.9,7.1,7.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (3.5,'kcal/mol','+|-',1.4), - S298 = (-14.1,'cal/(mol*K)','+|-',1.3), + Cpdata = ([6.17,6.22,6.4,6.65,7.18,7.65,8.45],'cal/(mol*K)'), + H298 = (5.05,'kcal/mol'), + S298 = (33.68,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1860, - label = "Cd-CdHN3s", + index = 1134, + label = "Ss-CdH", group = """ -1 * Cd 0 {2,D} {5,S} {6,S} -2 Cd 0 {1,D} {3,S} {4,S} -3 R 0 {2,S} -4 R 0 {2,S} -5 H 0 {1,S} -6 N3s 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.7,6,7,7.7,8.8,9.5,10.6],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (2.2,'kcal/mol','+|-',1.4), - S298 = (7.1,'cal/(mol*K)','+|-',1.3), + Cpdata = ([6.01,6.82,7.28,7.55,7.9,8.18,8.7],'cal/(mol*K)'), + H298 = (4.19,'kcal/mol'), + S298 = (32.23,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1861, - label = "Cd-CdCs(N5dOdOs)", + index = 1153, + label = "Ss-C=SH", group = """ -1 * Cd 0 {2,D} {5,S} {8,S} -2 Cd 0 {1,D} {3,S} {4,S} -3 R 0 {2,S} -4 R 0 {2,S} -5 N5d 0 {1,S} {6,D} {7,S} -6 Od 0 {5,D} -7 Os 0 {5,S} -8 Cs 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 H 0 {1,S} +4 Sd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.1,14.3,16.1,17.5,19.3,20.3,21.4],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (2.3,'kcal/mol','+|-',1.3), - S298 = (24,'cal/(mol*K)','+|-',1.2), + Cpdata = ([6.01,6.82,7.28,7.55,7.9,8.18,8.7],'cal/(mol*K)'), + H298 = (4.19,'kcal/mol'), + S298 = (32.23,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1862, - label = "Cs-(CdN3d)HHH", + index = 1135, + label = "Ss-CtH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 N3d 0 {5,D} +1 * Ss 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.2,7.8,9.4,10.8,13,14.8,17.6],'cal/(mol*K)'), - H298 = (-10.2,'kcal/mol'), - S298 = (30.4,'cal/(mol*K)'), + Cpdata = ([6.22,6.87,7.26,7.55,7.94,8.24,8.73],'cal/(mol*K)'), + H298 = (6.27,'kcal/mol'), + S298 = (31.59,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1863, - label = "Cs-(CtN3t)HHH", + index = 1136, + label = "Ss-CbH", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 Ct 0 {1,S} {3,T} -3 N3t 0 {2,T} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.5,14.6,16.6,18.3,21.1,23.4,26.9],'cal/(mol*K)','+|-',[1.3,1.3,1.3,1.3,1.3,1.3,1.3]), - H298 = (17.7,'kcal/mol','+|-',1.9), - S298 = (60.2,'cal/(mol*K)','+|-',1.7), + Cpdata = ([6.65,7.07,7.33,7.5,7.79,8.05,8.53],'cal/(mol*K)'), + H298 = (3.91,'kcal/mol'), + S298 = (31.98,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1864, - label = "Cs-(CdN3d)CsHH", + index = 1458, + label = "Ss-COH", group = """ -1 * Cs 0 {2,S} {5,S} {6,S} {7,S} -2 Cd 0 {1,S} {3,D} {4,S} -3 N3d 0 {2,D} -4 R 0 {2,S} -5 Cs 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 * S 0 {2,S} {3,S} +2 C 0 {1,S} {4,D} +3 H 0 {1,S} +4 Od 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.5,6.9,8.1,9.2,10.9,12.2,14.1],'cal/(mol*K)','+|-',[1.2,1.2,1.2,1.2,1.2,1.2,1.2]), - H298 = (-5.1,'kcal/mol','+|-',1.7), - S298 = (10.1,'cal/(mol*K)','+|-',1.6), + Cpdata = ([7.72,8.66,9.51,10.25,11.37,12.18,13.21],'cal/(mol*K)'), + H298 = (-25.85,'kcal/mol'), + S298 = (29.06,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CAC calc 1D-HR""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1865, - label = "Cs-(CdN3d)CsCsH", + index = 1147, + label = "Ss-SsH", group = """ -1 * Cs 0 {2,S} {5,S} {6,S} {7,S} -2 Cd 0 {1,S} {3,D} {4,S} -3 N3d 0 {2,D} -4 R 0 {2,S} -5 Cs 0 {1,S} -6 Cs 0 {1,S} -7 H 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5,6.5,7.5,8.2,9.3,9.9,10.9],'cal/(mol*K)','+|-',[1.2,1.2,1.2,1.2,1.2,1.2,1.2]), - H298 = (-1.6,'kcal/mol','+|-',1.7), - S298 = (-11.2,'cal/(mol*K)','+|-',1.6), + Cpdata = ([5.75,6.48,7.02,7.43,8.03,8.43,9],'cal/(mol*K)'), + H298 = (1.97,'kcal/mol'), + S298 = (31.73,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1866, - label = "Cs-(CdN3d)CsCsCs", + index = 1152, + label = "Ss-SsSs", group = """ -1 * Cs 0 {2,S} {5,S} {6,S} {7,S} -2 Cd 0 {1,S} {3,D} {4,S} -3 N3d 0 {2,D} -4 R 0 {2,S} -5 Cs 0 {1,S} -6 Cs 0 {1,S} -7 Cs 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.3,6.6,7.3,7.5,7.8,7.8,7.7],'cal/(mol*K)','+|-',[1.2,1.2,1.2,1.2,1.2,1.2,1.2]), - H298 = (0.6,'kcal/mol','+|-',1.7), - S298 = (-33.5,'cal/(mol*K)','+|-',1.6), + Cpdata = ([6.19,6.32,6.38,6.44,6.47,6.39,5.95],'cal/(mol*K)'), + H298 = (3.03,'kcal/mol'), + S298 = (11.18,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1867, - label = "Cs-(N3dOd)CsCsCs", + index = -1, + label = "Ss-SsC", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 N3d 0 {1,S} {3,D} -3 Od 0 {2,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cs 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 C 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.2,13.3,14,14.5,15.3,15.7,16.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (24.1,'kcal/mol','+|-',1.3), - S298 = (1.2,'cal/(mol*K)','+|-',1.2), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1868, - label = "Cs-(N3dOd)CsCsH", + index = 1148, + label = "Ss-SsCs", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 N3d 0 {1,S} {3,D} -3 Od 0 {2,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 H 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.2,12.7,14,15.1,16.8,17.9,19.5],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (23.4,'kcal/mol','+|-',1.3), - S298 = (23.1,'cal/(mol*K)','+|-',1.2), + Cpdata = ([5.59,5.73,5.79,5.8,5.74,5.65,5.43],'cal/(mol*K)'), + H298 = (6.99,'kcal/mol'), + S298 = (12.61,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1869, - label = "Cs-(N3dOd)CHH", + index = 1149, + label = "Ss-SsCd", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 N3d 0 {1,S} {3,D} -3 Od 0 {2,D} -4 C 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 Cd 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.8,13.6,15.2,16.7,18.9,20.5,23],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (21.4,'kcal/mol','+|-',1.3), - S298 = (44.3,'cal/(mol*K)','+|-',1.2), + Cpdata = ([5.41,5.92,6.11,6.14,5.98,5.74,5.25],'cal/(mol*K)'), + H298 = (7.62,'kcal/mol'), + S298 = (12.13,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1870, - label = "Cs-(N3dCd)HHH", + index = 1159, + label = "Ss-C=SSs", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 N3d 0 {1,S} {3,D} -3 {Cd,Cdd} 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 Sd 0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6,7.7,9.3,10.7,13.1,14.8,17.7],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (-5.7,'kcal/mol','+|-',1.3), - S298 = (30.4,'cal/(mol*K)','+|-',1.2), + Cpdata = ([5.25,5.49,5.65,5.74,5.74,5.65,5.37],'cal/(mol*K)'), + H298 = (7.9,'kcal/mol'), + S298 = (13.34,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1871, - label = "Cs-(N3dCd)CsHH", + index = 1150, + label = "Ss-SsCt", group = """ -1 * Cs 0 {2,S} {4,S} {5,S} {6,S} -2 N3d 0 {1,S} {3,D} -3 Cd 0 {2,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 Ct 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.3,7.2,8.7,9.8,11.6,12.8,14.7],'cal/(mol*K)','+|-',[1.2,1.2,1.2,1.2,1.2,1.2,1.2]), - H298 = (-2.9,'kcal/mol','+|-',1.7), - S298 = (8.6,'cal/(mol*K)','+|-',1.6), + Cpdata = ([5.3,5.8,5.94,5.94,5.77,5.57,5.24],'cal/(mol*K)'), + H298 = (11.93,'kcal/mol'), + S298 = (12.73,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1872, - label = "Os-N5d", + index = 1151, + label = "Ss-SsCb", group = """ -1 * Os 0 {2,S} -2 N5d 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 Cb 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([5.71,5.93,5.98,5.92,5.67,5.38,4.78],'cal/(mol*K)'), + H298 = (7.09,'kcal/mol'), + S298 = (11.38,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1873, - label = "Os-Cs(CtN3t)", + index = -1, + label = "Ss-CC", group = """ -1 * Os 0 {2,S} {4,S} -2 Ct 0 {1,S} {3,T} -3 N3t 0 {2,T} -4 Cs 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 C 0 {1,S} +3 C 0 {1,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.1,9.8,10.6,11.2,12.3,13,13.8],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (10,'kcal/mol','+|-',1.3), - S298 = (39.1,'cal/(mol*K)','+|-',1.2), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1874, - label = "Os-CsN3s", + index = 1137, + label = "Ss-CsCs", group = """ -1 * Os 0 {2,S} {3,S} -2 N3s 0 {1,S} -3 Cs 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.5,3.6,4,4.3,4.7,4.8,4.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (-9.2,'kcal/mol','+|-',1.3), - S298 = (7.2,'cal/(mol*K)','+|-',1.2), + Cpdata = ([5.8,5.76,5.63,5.51,5.3,5.18,5.07],'cal/(mol*K)'), + H298 = (11.41,'kcal/mol'), + S298 = (13.72,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1875, - label = "Os-CsN3d", + index = 1138, + label = "Ss-CsCd", group = """ -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 N3d 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cd 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.68,6.98,6.89,6.65,6.16,5.79,5.33],'cal/(mol*K)'), + H298 = (9.83,'kcal/mol'), + S298 = (11.01,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1876, - label = "Os-CsN5d", + index = 1154, + label = "Ss-C=SCs", group = """ -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 N5d 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 Sd 0 {3,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.43,5.15,5.65,5.92,6.04,5.97,5.72],'cal/(mol*K)'), + H298 = (6.87,'kcal/mol'), + S298 = (11.81,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1877, - label = "Os-CdN3d", + index = 1139, + label = "Ss-CsCt", group = """ -1 * Os 0 {2,S} {3,S} -2 Cd 0 {1,S} -3 N3d 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 Ct 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.45,5.71,5.77,5.73,5.57,5.42,5.2],'cal/(mol*K)'), + H298 = (12.03,'kcal/mol'), + S298 = (13.23,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1878, - label = "Os-(Cd-Cd)(N3dOd)", + index = 1140, + label = "Ss-CsCb", group = """ -1 * Os 0 {2,S} {4,S} -2 N3d 0 {1,S} {3,D} -3 Od 0 {2,D} -4 Cd 0 {1,S} {5,D} {6,S} -5 Cd 0 {4,D} -6 R 0 {4,S} +1 * Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cb 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.1,11.7,12.2,12.7,13.5,14.1,14.9],'cal/(mol*K)','+|-',[0.7,0.7,0.7,0.7,0.7,0.7,0.7]), - H298 = (-5.3,'kcal/mol','+|-',0.9), - S298 = (39.5,'cal/(mol*K)','+|-',0.9), + Cpdata = ([5.62,5.74,5.7,5.6,5.38,5.22,5],'cal/(mol*K)'), + H298 = (10.51,'kcal/mol'), + S298 = (12.6,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1879, - label = "Os-CdN5d", + index = 1141, + label = "Ss-CdCd", group = """ -1 * Os 0 {2,S} {3,S} -2 Cd 0 {1,S} -3 N5d 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.82,6.48,6.62,6.51,6.09,5.74,5.25],'cal/(mol*K)'), + H298 = (10.56,'kcal/mol'), + S298 = (12.24,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1880, - label = "Os-(Cd-CdHH)(N5dOdOs)", + index = 1155, + label = "Ss-C=SCd", group = """ -1 * Os 0 {2,S} {5,S} -2 N5d 0 {1,S} {3,D} {4,S} -3 Od 0 {2,D} -4 Os 0 {2,S} -5 Cd 0 {1,S} {6,D} {7,S} -6 Cd 0 {5,D} -7 R 0 {5,S} +1 * Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 Sd 0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.4,14.2,15.7,16.9,18.5,19.3,20.1],'cal/(mol*K)','+|-',[0.8,0.8,0.8,0.8,0.8,0.8,0.8]), - H298 = (-18.4,'kcal/mol','+|-',1.1), - S298 = (45.4,'cal/(mol*K)','+|-',1), + Cpdata = ([5.13,6.41,7.01,7.14,6.87,6.48,5.84],'cal/(mol*K)'), + H298 = (7.78,'kcal/mol'), + S298 = (10.23,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1881, - label = "Os-OsN3s", + index = 1158, + label = "Ss-C=SC=S", group = """ -1 * Os 0 {2,S} {3,S} -2 N3s 0 {1,S} -3 Os 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 Cd 0 {1,S} {5,D} +4 Sd 0 {2,D} +5 Sd 0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.3,4.9,5.6,6.3,7,7.1,6.5],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (5.3,'kcal/mol','+|-',1.3), - S298 = (6.9,'cal/(mol*K)','+|-',1.2), + Cpdata = ([4.98,5.28,5.67,6.04,6.51,6.52,5.77],'cal/(mol*K)'), + H298 = (12.91,'kcal/mol'), + S298 = (12.96,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1882, - label = "Os-OsN3d", + index = 1142, + label = "Ss-CdCt", group = """ -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 N3d 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} +3 Ct 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.34,5.99,6.17,6.13,5.88,5.63,5.27],'cal/(mol*K)'), + H298 = (12.84,'kcal/mol'), + S298 = (12.07,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1883, - label = "Os-Os(N3dOd)", + index = 1156, + label = "Ss-C=SCt", group = """ -1 * Os 0 {2,S} {4,S} -2 N3d 0 {1,S} {3,D} -3 Od 0 {2,D} -4 Os 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 Ct 0 {1,S} +4 Sd 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.7,12.9,13.6,14.2,15,15.5,16],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (15.2,'kcal/mol','+|-',1.3), - S298 = (40.7,'cal/(mol*K)','+|-',1.2), + Cpdata = ([4.39,4.92,5.17,5.28,5.33,5.29,5.19],'cal/(mol*K)'), + H298 = (15.16,'kcal/mol'), + S298 = (14.06,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1884, - label = "Os-N3sN3s", + index = 1143, + label = "Ss-CdCb", group = """ -1 * Os 0 {2,S} {3,S} -2 N3s 0 {1,S} -3 N3s 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} +3 Cb 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.8,4.6,5.1,5.2,5.2,4.9,4.3],'cal/(mol*K)','+|-',[1.6,1.6,1.6,1.6,1.6,1.6,1.6]), - H298 = (5.7,'kcal/mol','+|-',2.2), - S298 = (6.8,'cal/(mol*K)','+|-',2.1), + Cpdata = ([5.91,6.42,6.51,6.38,6,5.65,5.07],'cal/(mol*K)'), + H298 = (10.23,'kcal/mol'), + S298 = (11.93,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1885, - label = "Os-N3sN3d", + index = 1157, + label = "Ss-C=SCb", group = """ -1 * Os 0 {2,S} {3,S} -2 N3s 0 {1,S} -3 N3d 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 Cb 0 {1,S} +4 Sd 0 {2,D} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.08,5.5,5.68,5.7,5.59,5.42,5.05],'cal/(mol*K)'), + H298 = (10.76,'kcal/mol'), + S298 = (13.05,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1886, - label = "Os-N3s(N3dOd)", + index = 1144, + label = "Ss-CtCt", group = """ -1 * Os 0 {2,S} {4,S} -2 N3d 0 {1,S} {3,D} -3 Od 0 {2,D} -4 N3s 0 {1,S} +1 * Ss 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.2,11.5,12.4,13,13.9,14.3,14.8],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (10.8,'kcal/mol','+|-',1.3), - S298 = (40.8,'cal/(mol*K)','+|-',1.2), + Cpdata = ([4.61,5.28,5.46,5.47,5.37,5.27,5.11],'cal/(mol*K)'), + H298 = (19.93,'kcal/mol'), + S298 = (13.38,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1887, - label = "N", + index = 1145, + label = "Ss-CtCb", group = """ -1 * {N2d,N3s,N3d,N3t,N5s,N5d,N5dd,N5t} 0 +1 * Ss 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([5.6,5.94,5.94,5.82,5.56,5.35,5.06],'cal/(mol*K)'), + H298 = (13.27,'kcal/mol'), + S298 = (11.87,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1888, - label = "N3s", + index = 1146, + label = "Ss-CbCb", group = """ -1 * N3s 0 +1 * Ss 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} """, - thermo = None, - shortDesc = u"""""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.27,5.7,5.8,5.74,5.53,5.35,5.09],'cal/(mol*K)'), + H298 = (10.52,'kcal/mol'), + S298 = (12.32,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1889, - label = "N3s-CdHH", + index = 1887, + label = "N", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 * {N1d,N3s,N3d,N3t,N5s,N5d,N5dd,N5t} 0 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.7,6.5,7.3,8.1,9.4,10.5,12.3],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (29.7,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1890, - label = "N3s-OsHH", + index = 1922, + label = "N1d", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Os 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 * N1d 0 2 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.1,7.4,8.4,9.3,10.5,11.5,13.2],'cal/(mol*K)'), - H298 = (11.4,'kcal/mol'), - S298 = (29.1,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1891, - label = "N3s-CsHOs", + index = 1888, + label = "N3s", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 H 0 {1,S} -4 Os 0 {1,S} +1 * N3s 0 1 """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.2,6.2,7,7.7,8.7,9.4,10.5],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (20.4,'kcal/mol','+|-',1.4), - S298 = (8.1,'cal/(mol*K)','+|-',1.3), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1892, - label = "N3s-CsCsOs", + index = 1938, + label = "N3s-CHH", group = """ 1 * N3s 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} +2 C 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.3,5.1,5.7,6.2,7,7.3,7.5],'cal/(mol*K)','+|-',[0.8,0.8,0.8,0.8,0.8,0.8,0.8]), - H298 = (26.6,'kcal/mol','+|-',1.2), - S298 = (-12.7,'cal/(mol*K)','+|-',1.1), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1893, - label = "N3s-NCsCs", + index = 1808, + label = "N3s-CsHH", group = """ 1 * N3s 0 {2,S} {3,S} {4,S} -2 N 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (29.2,'kcal/mol'), - S298 = (-13.8,'cal/(mol*K)'), + Cpdata = ([5.72,6.51,7.32,8.07,9.41,10.47,12.28],'cal/(mol*K)'), + H298 = (4.8,'kcal/mol'), + S298 = (29.71,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1894, - label = "N3s-(CtN3t)CsH", + index = 1817, + label = "N3s-CbHH", group = """ -1 * N3s 0 {2,S} {4,S} {5,S} -2 Ct 0 {1,S} {3,T} -3 N3t 0 {2,T} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.3,11.6,12.8,13.9,15.5,16.7,18.3],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (44.1,'kcal/mol','+|-',1.3), - S298 = (40.7,'cal/(mol*K)','+|-',1.2), + Cpdata = ([5.72,6.51,7.32,8.07,9.41,10.47,12.28],'cal/(mol*K)'), + H298 = (4.8,'kcal/mol'), + S298 = (29.71,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1895, - label = "N3s-(CtN3t)CsCs", + index = 1825, + label = "N3s-(CO)HH", group = """ -1 * N3s 0 {2,S} {4,S} {5,S} -2 Ct 0 {1,S} {3,T} -3 N3t 0 {2,T} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.6,9.6,10.5,11.4,12.9,13.8,14.8],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (53.3,'kcal/mol','+|-',1.3), - S298 = (21,'cal/(mol*K)','+|-',1.2), + Cpdata = ([4.07,5.74,7.13,8.29,9.96,11.22,14.37],'cal/(mol*K)'), + H298 = (-14.9,'kcal/mol'), + S298 = (-24.69,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1896, - label = "N3s-CsCs(N3dOd)", + index = 1889, + label = "N3s-CdHH", group = """ 1 * N3s 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 N3d 0 {1,S} {5,D} -5 Od 0 {4,D} +2 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.4,10.5,11.5,12.4,13.8,14.6,15.3],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (32.6,'kcal/mol','+|-',1.3), - S298 = (19.3,'cal/(mol*K)','+|-',1.2), + Cpdata = ([5.7,6.5,7.3,8.1,9.4,10.5,12.3],'cal/(mol*K)'), + H298 = (4.8,'kcal/mol'), + S298 = (29.7,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1897, - label = "N3s-CsH(N3dOd)", + index = 1938, + label = "N3s-CCH", group = """ 1 * N3s 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 H 0 {1,S} -4 N3d 0 {1,S} {5,D} -5 Od 0 {4,D} +2 C 0 {1,S} +3 C 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.4,11.9,13.4,14.7,16.6,17.9,19.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (25.2,'kcal/mol','+|-',1.3), - S298 = (41.7,'cal/(mol*K)','+|-',1.2), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1898, - label = "N3s-(CdCd)CsCs", + index = 1809, + label = "N3s-CsCsH", group = """ -1 * N3s 0 {2,S} {5,S} {6,S} -2 Cd 0 {1,S} {3,D} {4,S} -3 Cd 0 {2,D} -4 R 0 {2,S} -5 Cs 0 {1,S} -6 Cs 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([2.8,2.9,3.3,3.7,4.6,5,5.5],'cal/(mol*K)','+|-',[1.3,1.3,1.3,1.3,1.3,1.3,1.3]), - H298 = (25.9,'kcal/mol','+|-',1.9), - S298 = (-11,'cal/(mol*K)','+|-',1.7), + Cpdata = ([4.2,5.21,6.13,6.83,7.9,8.65,9.55],'cal/(mol*K)'), + H298 = (15.4,'kcal/mol'), + S298 = (8.94,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1899, - label = "N3s-(CdCd)CsH", + index = 1818, + label = "N3s-CbCsH", group = """ -1 * N3s 0 {2,S} {5,S} {6,S} -2 Cd 0 {1,S} {3,D} {4,S} -3 Cd 0 {2,D} -4 R 0 {2,S} -5 Cs 0 {1,S} -6 H 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([5.8,6.1,6.4,6.7,7.5,8.1,9.1],'cal/(mol*K)','+|-',[1.3,1.3,1.3,1.3,1.3,1.3,1.3]), - H298 = (15.3,'kcal/mol','+|-',1.9), - S298 = (8.7,'cal/(mol*K)','+|-',1.7), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (14.9,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1900, - label = "N3s-(CdCd)CsN3s", + index = 1820, + label = "N3s-CbCbH", group = """ -1 * N3s 0 {2,S} {5,S} {6,S} -2 Cd 0 {1,S} {3,D} {4,S} -3 Cd 0 {2,D} -4 R 0 {2,S} -5 Cs 0 {1,S} -6 N3s 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.2,4.2,4.4,4.8,5.4,5.7,6],'cal/(mol*K)','+|-',[1.1,1.1,1.1,1.1,1.1,1.1,1.1]), - H298 = (30.3,'kcal/mol','+|-',1.5), - S298 = (-13.2,'cal/(mol*K)','+|-',1.4), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (16.3,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1901, - label = "N3s-(CdCd)HN3s", + index = 1826, + label = "N3s-(CO)CsH", group = """ -1 * N3s 0 {2,S} {5,S} {6,S} -2 Cd 0 {1,S} {3,D} {4,S} -3 Cd 0 {2,D} -4 R 0 {2,S} -5 H 0 {1,S} -6 N3s 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([4.5,5.4,6.5,7.3,8.5,9.1,9.9],'cal/(mol*K)','+|-',[1.1,1.1,1.1,1.1,1.1,1.1,1.1]), - H298 = (20.5,'kcal/mol','+|-',1.5), - S298 = (6.6,'cal/(mol*K)','+|-',1.4), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (-4.4,'kcal/mol'), + S298 = (3.9,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1902, - label = "N3s-CsH(N5dOdOs)", + index = 1828, + label = "N3s-(CO)CbH", group = """ 1 * N3s 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 H 0 {1,S} -4 N5d 0 {1,S} {5,D} {6,S} -5 Od 0 {4,D} -6 Os 0 {4,S} +2 CO 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.1,15.5,17.6,19.2,21.4,22.8,24.4],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (8.4,'kcal/mol','+|-',1.3), - S298 = (45.3,'cal/(mol*K)','+|-',1.2), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1903, - label = "N3s-CsCs(N5dOdOs)", + index = 1829, + label = "N3s-(CO)(CO)H", group = """ 1 * N3s 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 N5d 0 {1,S} {5,D} {6,S} -5 Od 0 {4,D} -6 Os 0 {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.5,13.4,15.2,16.7,18.8,20,21.1],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (16.7,'kcal/mol','+|-',1.3), - S298 = (25.8,'cal/(mol*K)','+|-',1.2), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (-18.5,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1904, - label = "N3d", + index = 1894, + label = "N3s-(CtN3t)CsH", group = """ -1 * N3d 0 +1 * N3s 0 {2,S} {4,S} {5,S} +2 Ct 0 {1,S} {3,T} +3 N3t 0 {2,T} +4 Cs 0 {1,S} +5 H 0 {1,S} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.3,11.6,12.8,13.9,15.5,16.7,18.3],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (44.1,'kcal/mol','+|-',1.3), + S298 = (40.7,'cal/(mol*K)','+|-',1.2), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1905, - label = "N3d-CdCs", + index = 1899, + label = "N3s-(CdCd)CsH", group = """ -1 * N3d 0 {2,D} {3,S} -2 {Cd,Cdd} 0 {1,D} -3 Cs 0 {1,S} +1 * N3s 0 {2,S} {5,S} {6,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} +4 R 0 {2,S} +5 Cs 0 {1,S} +6 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([2,2.2,2.2,2.3,2.5,2.7,2.9],'cal/(mol*K)'), - H298 = (21.3,'kcal/mol'), - S298 = (-6.3,'cal/(mol*K)'), + Cpdata = ([5.8,6.1,6.4,6.7,7.5,8.1,9.1],'cal/(mol*K)','+|-',[1.3,1.3,1.3,1.3,1.3,1.3,1.3]), + H298 = (15.3,'kcal/mol','+|-',1.9), + S298 = (8.7,'cal/(mol*K)','+|-',1.7), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1906, - label = "N3d-CdH", + index = 1939, + label = "N3s-CCC", group = """ -1 * N3d 0 {2,D} {3,S} -2 {Cd,Cdd} 0 {1,D} -3 H 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3,3.5,3.9,4.3,5,5.5,6.4],'cal/(mol*K)'), - H298 = (16.3,'kcal/mol'), - S298 = (13.3,'cal/(mol*K)'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1907, - label = "N3d-N3dCs", + index = 1810, + label = "N3s-CsCsCs", group = """ -1 * N3d 0 {2,D} {3,S} -2 N3d 0 {1,D} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} 3 Cs 0 {1,S} +4 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([3.4,3.6,3.7,3.9,4.3,4.6,4.9],'cal/(mol*K)'), - H298 = (27,'kcal/mol'), - S298 = (7.2,'cal/(mol*K)'), + Cpdata = ([3.48,4.56,5.43,5.97,6.56,6.67,6.5],'cal/(mol*K)'), + H298 = (24.4,'kcal/mol'), + S298 = (-13.46,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1908, - label = "N3d-OdC", + index = 1819, + label = "N3s-CbCsCs", group = """ -1 * N3d 0 {2,D} {3,S} -2 Od 0 {1,D} -3 C 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), + H298 = (26.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", @@ -48397,19 +42345,17 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1909, - label = "N3d-OdOs", + index = 1827, + label = "N3s-(CO)CsCs", group = """ -1 * N3d 0 {2,D} {3,S} -2 Od 0 {1,D} -3 Os 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -48422,24 +42368,22 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1910, - label = "N3d-OdN3s", + index = 1830, + label = "N3s-(CO)(CO)Cs", group = """ -1 * N3d 0 {2,D} {3,S} -2 Od 0 {1,D} -3 N3s 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), + H298 = (-5.9,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", @@ -48447,24 +42391,22 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1911, - label = "N3d-CsR", + index = 1831, + label = "N3s-(CO)(CO)Cb", group = """ -1 * N3d 0 {2,S} {3,D} -2 Cs 0 {1,S} -3 R!H 0 {1,D} +1 * N3s 0 {2,S} {3,S} {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cb 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (21.3,'kcal/mol'), + H298 = (-0.5,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", @@ -48472,89 +42414,89 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1912, - label = "N3d-CbR", + index = 1895, + label = "N3s-(CtN3t)CsCs", group = """ -1 * N3d 0 {2,S} {3,D} -2 Cb 0 {1,S} -3 R!H 0 {1,D} +1 * N3s 0 {2,S} {4,S} {5,S} +2 Ct 0 {1,S} {3,T} +3 N3t 0 {2,T} +4 Cs 0 {1,S} +5 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (16.7,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([8.6,9.6,10.5,11.4,12.9,13.8,14.8],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (53.3,'kcal/mol','+|-',1.3), + S298 = (21,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1913, - label = "N5d", + index = 1898, + label = "N3s-(CdCd)CsCs", group = """ -1 * N5d 0 +1 * N3s 0 {2,S} {5,S} {6,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} +4 R 0 {2,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([2.8,2.9,3.3,3.7,4.6,5,5.5],'cal/(mol*K)','+|-',[1.3,1.3,1.3,1.3,1.3,1.3,1.3]), + H298 = (25.9,'kcal/mol','+|-',1.9), + S298 = (-11,'cal/(mol*K)','+|-',1.7), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1914, - label = "N5d-OdOsCs", + index = 1811, + label = "N3s-N3sHH", group = """ -1 * N5d 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Os 0 {1,S} -4 Cs 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 N3s 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([6.1,7.38,8.43,9.27,10.54,11.52,13.19],'cal/(mol*K)'), + H298 = (11.4,'kcal/mol'), + S298 = (29.13,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1915, - label = "N5d-OdOsCd", + index = 1940, + label = "N3s-NCH", group = """ -1 * N5d 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Os 0 {1,S} -4 Cd 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 N 0 {1,S} +3 C 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -48567,51 +42509,45 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1916, - label = "N5d-OdOsOs", + index = 1812, + label = "N3s-N3sCsH", group = """ -1 * N5d 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Os 0 {1,S} -4 Os 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 N3s 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([4.82,5.8,6.5,7,7.8,8.3,9],'cal/(mol*K)'), + H298 = (20.9,'kcal/mol'), + S298 = (9.61,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1917, - label = "N5d-OdOsN3s", + index = 1814, + label = "N3s-N3sCbH", group = """ -1 * N5d 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Os 0 {1,S} -4 N3s 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 N3s 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), + H298 = (22.1,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", @@ -48619,93 +42555,91 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1918, - label = "N5dd", + index = 1897, + label = "N3s-CsH(N3dOd)", group = """ -1 * N5dd 0 +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 N3d 0 {1,S} {5,D} +5 Od 0 {4,D} """, - thermo = None, + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.4,11.9,13.4,14.7,16.6,17.9,19.2],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (25.2,'kcal/mol','+|-',1.3), + S298 = (41.7,'cal/(mol*K)','+|-',1.2), + ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1919, - label = "Cs-NHHH", + index = 1902, + label = "N3s-CsH(N5dOdOs)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} 3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +4 N5d 0 {1,S} {5,D} {6,S} +5 Od 0 {4,D} +6 Os 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([13.1,15.5,17.6,19.2,21.4,22.8,24.4],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (8.4,'kcal/mol','+|-',1.3), + S298 = (45.3,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1920, - label = "Cs-N3dHHH", + index = 1901, + label = "N3s-(CdCd)HN3s", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N3d 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 * N3s 0 {2,S} {5,S} {6,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} +4 R 0 {2,S} 5 H 0 {1,S} +6 N3s 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([4.5,5.4,6.5,7.3,8.5,9.1,9.9],'cal/(mol*K)','+|-',[1.1,1.1,1.1,1.1,1.1,1.1,1.1]), + H298 = (20.5,'kcal/mol','+|-',1.5), + S298 = (6.6,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1921, - label = "Cs-NCsHH", + index = 1940, + label = "N3s-NCC", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +1 * N3s 0 {2,S} {3,S} {4,S} 2 N 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -48718,123 +42652,112 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1922, - label = "N2d", + index = 1893, + label = "N3s-NCsCs", group = """ -1 * N2d 0 +1 * N3s 0 {2,S} {3,S} {4,S} +2 N 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + H298 = (29.2,'kcal/mol'), + S298 = (-13.8,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1923, - label = "Cds-CNH", + index = 1813, + label = "N3s-CsCsN3s", group = """ -1 * Cd 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 N 0 {1,S} -4 H 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 N3s 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([3.7,4.9,5.8,6.3,6.8,6.8,6.7],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (26.8,'kcal/mol','+|-',1.3), + S298 = (-14.5,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1924, - label = "Cds-CCN", + index = 1896, + label = "N3s-CsCs(N3dOd)", group = """ -1 * Cd 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 C 0 {1,S} -4 N 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 N3d 0 {1,S} {5,D} +5 Od 0 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([9.4,10.5,11.5,12.4,13.8,14.6,15.3],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (32.6,'kcal/mol','+|-',1.3), + S298 = (19.3,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1925, - label = "Cs-N3dCHH", + index = 1903, + label = "N3s-CsCs(N5dOdOs)", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N3d 0 {1,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 N5d 0 {1,S} {5,D} {6,S} +5 Od 0 {4,D} +6 Os 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([11.5,13.4,15.2,16.7,18.8,20,21.1],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (16.7,'kcal/mol','+|-',1.3), + S298 = (25.8,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1926, - label = "Cs-N5dCsHH", + index = 1941, + label = "N3s-NCdCs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N5d 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 N 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -48847,215 +42770,174 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1927, - label = "Cs-NCsCsH", + index = 1900, + label = "N3s-(CdCd)CsN3s", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * N3s 0 {2,S} {5,S} {6,S} +2 Cd 0 {1,S} {3,D} {4,S} +3 Cd 0 {2,D} +4 R 0 {2,S} +5 Cs 0 {1,S} +6 N3s 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([4.2,4.2,4.4,4.8,5.4,5.7,6],'cal/(mol*K)','+|-',[1.1,1.1,1.1,1.1,1.1,1.1,1.1]), + H298 = (30.3,'kcal/mol','+|-',1.5), + S298 = (-13.2,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1928, - label = "Cs-N3dCsCsH", + index = 1891, + label = "N3s-CsHOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N3d 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 Os 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([5.2,6.2,7,7.7,8.7,9.4,10.5],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), + H298 = (20.4,'kcal/mol','+|-',1.4), + S298 = (8.1,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1929, - label = "Cs-N5dCsCsH", + index = 1892, + label = "N3s-CsCsOs", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N5d 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} 3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} +4 Os 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([4.3,5.1,5.7,6.2,7,7.3,7.5],'cal/(mol*K)','+|-',[0.8,0.8,0.8,0.8,0.8,0.8,0.8]), + H298 = (26.6,'kcal/mol','+|-',1.2), + S298 = (-12.7,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1930, - label = "Cs-NCsCsCs", + index = 1890, + label = "N3s-OsHH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * N3s 0 {2,S} {3,S} {4,S} +2 Os 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([6.1,7.4,8.4,9.3,10.5,11.5,13.2],'cal/(mol*K)'), + H298 = (11.4,'kcal/mol'), + S298 = (29.1,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1931, - label = "Cs-N3dCsCsCs", + index = 1904, + label = "N3d", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N3d 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * N3d 0 """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1932, - label = "Cs-N5dCsCsCs", + index = 1906, + label = "N3d-CdH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N5d 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * N3d 0 {2,D} {3,S} +2 {Cd,Cdd} 0 {1,D} +3 H 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([3,3.5,3.9,4.3,5,5.5,6.4],'cal/(mol*K)'), + H298 = (16.3,'kcal/mol'), + S298 = (13.3,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1933, - label = "Cs-NNCsH", + index = 1815, + label = "N3d-N3dH", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N 0 {1,S} -3 N 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * N3d 0 {2,S} {3,D} +2 H 0 {1,S} +3 N3d 0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([4.38,4.89,5.44,5.94,6.77,7.42,8.44],'cal/(mol*K)'), + H298 = (25.1,'kcal/mol'), + S298 = (26.8,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1934, - label = "Cs-N5dN5dCsH", + index = 1822, + label = "N3d-N3dN3s", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 N5d 0 {1,S} -3 N5d 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 * N3d 0 {2,D} {3,S} +2 N3d 0 {1,D} +3 N3s 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), + H298 = (23,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", @@ -49063,19 +42945,16 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1935, - label = "Os-CN", + index = 1909, + label = "N3d-OdOs", group = """ -1 * Os 0 {2,S} {3,S} -2 C 0 {1,S} -3 N 0 {1,S} +1 * N3d 0 {2,D} {3,S} +2 Od 0 {1,D} +3 Os 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -49088,19 +42967,16 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1936, - label = "Os-ON", + index = 1910, + label = "N3d-OdN3s", group = """ -1 * Os 0 {2,S} {3,S} -2 O 0 {1,S} -3 N 0 {1,S} +1 * N3d 0 {2,D} {3,S} +2 Od 0 {1,D} +3 N3s 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -49113,24 +42989,21 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1937, - label = "Os-NN", + index = 1911, + label = "N3d-CsR", group = """ -1 * Os 0 {2,S} {3,S} -2 N 0 {1,S} -3 N 0 {1,S} +1 * N3d 0 {2,S} {3,D} +2 Cs 0 {1,S} +3 R!H 0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), + H298 = (21.3,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", @@ -49138,20 +43011,16 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1938, - label = "N3s-CHH", + index = 1908, + label = "N3d-OdC", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 * N3d 0 {2,D} {3,S} +2 Od 0 {1,D} +3 C 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -49164,77 +43033,65 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1938, - label = "N3s-CCH", + index = 1905, + label = "N3d-CdCs", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 H 0 {1,S} +1 * N3d 0 {2,D} {3,S} +2 {Cd,Cdd} 0 {1,D} +3 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([2,2.2,2.2,2.3,2.5,2.7,2.9],'cal/(mol*K)'), + H298 = (21.3,'kcal/mol'), + S298 = (-6.3,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1939, - label = "N3s-CCC", + index = 1907, + label = "N3d-N3dCs", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} +1 * N3d 0 {2,D} {3,S} +2 N3d 0 {1,D} +3 Cs 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([3.4,3.6,3.7,3.9,4.3,4.6,4.9],'cal/(mol*K)'), + H298 = (27,'kcal/mol'), + S298 = (7.2,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1940, - label = "N3s-NCH", + index = 1912, + label = "N3d-CbR", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 N 0 {1,S} -3 C 0 {1,S} -4 H 0 {1,S} +1 * N3d 0 {2,S} {3,D} +2 Cb 0 {1,S} +3 R!H 0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), + H298 = (16.7,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", @@ -49242,45 +43099,31 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1940, - label = "N3s-NCC", + index = 1913, + label = "N5d", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 N 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} +1 * N5d 0 """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1941, - label = "N3s-NCdCs", + index = 1914, + label = "N5d-OdOsCs", group = """ -1 * N3s 0 {2,S} {3,S} {4,S} -2 N 0 {1,S} -3 Cd 0 {1,S} +1 * N5d 0 {2,D} {3,S} {4,S} +2 Od 0 {1,D} +3 Os 0 {1,S} 4 Cs 0 {1,S} """, thermo = ThermoData( @@ -49294,19 +43137,17 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1942, - label = "Ct-N3tC", + index = 1915, + label = "N5d-OdOsCd", group = """ -1 * Ct 0 {2,T} {3,S} -2 N3t 0 {1,T} -3 C 0 {1,S} +1 * N5d 0 {2,D} {3,S} {4,S} +2 Od 0 {1,D} +3 Os 0 {1,S} +4 Cd 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -49319,18 +43160,17 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1943, - label = "Od-N3d", + index = 1916, + label = "N5d-OdOsOs", group = """ -1 * Od 0 {2,D} -2 N3d 0 {1,D} +1 * N5d 0 {2,D} {3,S} {4,S} +2 Od 0 {1,D} +3 Os 0 {1,S} +4 Os 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -49343,18 +43183,17 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1944, - label = "Od-N5d", + index = 1917, + label = "N5d-OdOsN3s", group = """ -1 * Od 0 {2,D} -2 N5d 0 {1,D} +1 * N5d 0 {2,D} {3,S} {4,S} +2 Od 0 {1,D} +3 Os 0 {1,S} +4 N3s 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -49367,33 +43206,21 @@ u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( - index = 1945, - label = "Os-N", + index = 1918, + label = "N5dd", group = """ -1 * Os 0 {2,S} -2 N 0 {1,S} +1 * N5dd 0 """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), + thermo = None, shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Mar 11 14:03:16 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) tree( @@ -50005,7 +43832,6 @@ L8: Cs-(Cds-Cdd-Sd)HHH L8: Cs-(Cds-Cdd-Cd)HHH L6: Cs-C=SHHH - L5: Cs-CtHHH L6: Cs-(CtN3t)HHH L5: Cs-CbHHH @@ -50022,12 +43848,12 @@ L5: Cs-CdsCsHH L6: Cs-(Cds-Od)CsHH L6: Cs-(Cds-Cd)CsHH - L7: Cs-(CdN3d)CsHH L7: Cs-(Cds-Cds)CsHH L7: Cs-(Cds-Cdd)CsHH L8: Cs-(Cds-Cdd-Od)CsHH L8: Cs-(Cds-Cdd-Sd)CsHH L8: Cs-(Cds-Cdd-Cd)CsHH + L7: Cs-(CdN3d)CsHH L6: Cs-C=SCsHH L5: Cs-CdsCdsHH L6: Cs-(Cds-Od)(Cds-Od)HH @@ -50083,12 +43909,12 @@ L5: Cs-CdsCsCsH L6: Cs-(Cds-Od)CsCsH L6: Cs-(Cds-Cd)CsCsH - L7: Cs-(CdN3d)CsCsH L7: Cs-(Cds-Cds)CsCsH L7: Cs-(Cds-Cdd)CsCsH L8: Cs-(Cds-Cdd-Od)CsCsH L8: Cs-(Cds-Cdd-Sd)CsCsH L8: Cs-(Cds-Cdd-Cd)CsCsH + L7: Cs-(CdN3d)CsCsH L6: Cs-C=SCsCsH L5: Cs-CtCsCsH L6: Cs-(CtN3t)CsCsH @@ -50274,12 +44100,12 @@ L5: Cs-CdsCsCsCs L6: Cs-(Cds-Od)CsCsCs L6: Cs-(Cds-Cd)CsCsCs - L7: Cs-(CdN3d)CsCsCs L7: Cs-(Cds-Cds)CsCsCs L7: Cs-(Cds-Cdd)CsCsCs L8: Cs-(Cds-Cdd-Od)CsCsCs L8: Cs-(Cds-Cdd-Sd)CsCsCs L8: Cs-(Cds-Cdd-Cd)CsCsCs + L7: Cs-(CdN3d)CsCsCs L6: Cs-C=SCsCsCs L5: Cs-CtCsCsCs L6: Cs-(CtN3t)CsCsCs @@ -51290,6 +45116,25 @@ L4: Od-N3d L4: Od-N5d L3: Os + L4: Os-N + L5: Os-CN + L6: Os-CsN3s + L6: Os-CsN3d + L7: Os-Cs(N3dOd) + L6: Os-CdN3d + L7: Os-(Cd-Cd)(N3dOd) + L6: Os-CsN5d + L7: Os-Cs(N5dOdOs) + L6: Os-CdN5d + L7: Os-(Cd-CdHH)(N5dOdOs) + L5: Os-ON + L6: Os-OsN3s + L6: Os-OsN3d + L7: Os-Os(N3dOd) + L5: Os-NN + L6: Os-N3sN3s + L6: Os-N3sN3d + L7: Os-N3s(N3dOd) L4: Os-HH L4: Os-OsH L4: Os-OsOs @@ -51329,25 +45174,6 @@ L5: Os-CsCs L5: Os-CsCb L5: Os-CbCb - L4: Os-N - L5: Os-CN - L6: Os-CsN3s - L6: Os-CsN3d - L7: Os-Cs(N3dOd) - L6: Os-CdN3d - L7: Os-(Cd-Cd)(N3dOd) - L6: Os-CsN5d - L7: Os-Cs(N5dOdOs) - L6: Os-CdN5d - L7: Os-(Cd-CdHH)(N5dOdOs) - L5: Os-ON - L6: Os-OsN3s - L6: Os-OsN3d - L7: Os-Os(N3dOd) - L5: Os-NN - L6: Os-N3sN3s - L6: Os-N3sN3d - L7: Os-N3s(N3dOd) L2: Si L2: S L3: Sd @@ -51387,7 +45213,7 @@ L5: Ss-CtCb L5: Ss-CbCb L2: N - L3: N2d + L3: N1d L3: N3s L4: N3s-CHH L5: N3s-CsHH @@ -51401,22 +45227,22 @@ L5: N3s-(CO)CsH L5: N3s-(CO)CbH L5: N3s-(CO)(CO)H - L5: N3s-(CdCd)CsH L5: N3s-(CtN3t)CsH + L5: N3s-(CdCd)CsH L4: N3s-CCC L5: N3s-CsCsCs L5: N3s-CbCsCs L5: N3s-(CO)CsCs L5: N3s-(CO)(CO)Cs L5: N3s-(CO)(CO)Cb - L5: N3s-(CdCd)CsCs L5: N3s-(CtN3t)CsCs + L5: N3s-(CdCd)CsCs L4: N3s-N3sHH L4: N3s-NCH L5: N3s-N3sCsH L5: N3s-N3sCbH - L5: N3s-CsH(N5dOdOs) L5: N3s-CsH(N3dOd) + L5: N3s-CsH(N5dOdOs) L5: N3s-(CdCd)HN3s L4: N3s-NCC L5: N3s-NCsCs diff --git a/input/thermo/groups/int15.py b/input/thermo/groups/int15.py index 6b7e6c3d52..b1b91aa5d8 100644 --- a/input/thermo/groups/int15.py +++ b/input/thermo/groups/int15.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 0, label = "CsOsSs", @@ -33,9 +31,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -63,9 +58,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -94,9 +86,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -124,9 +113,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -155,9 +141,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -185,9 +168,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -216,9 +196,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/thermo/groups/other.py b/input/thermo/groups/other.py index 2b81866d9b..7289f9beb5 100644 --- a/input/thermo/groups/other.py +++ b/input/thermo/groups/other.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 0, label = "R", @@ -26,9 +24,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -53,9 +48,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -82,9 +74,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -113,9 +102,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -145,9 +131,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -178,9 +161,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -206,9 +186,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -237,9 +214,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -271,9 +245,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -305,9 +276,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -339,9 +307,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -373,9 +338,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -407,9 +369,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -435,9 +394,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -463,9 +419,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( diff --git a/input/thermo/groups/polycyclic.py b/input/thermo/groups/polycyclic.py index b39b3d9189..81d29f1cb8 100644 --- a/input/thermo/groups/polycyclic.py +++ b/input/thermo/groups/polycyclic.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 0, label = "PolycyclicRing", @@ -26,1538 +24,1836 @@ u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( index = 1, - label = "bicyclo-(1.1.0)-butane", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} {3,S} {4,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.227,-2.849,-2.536,-2.35,-2.191,-2.111,-1.76],'cal/(mol*K)'), - H298 = (57.0789,'kcal/mol'), - S298 = (69.2967,'cal/(mol*K)'), - ), + label = "norborn{a/e}ne", + group = "OR{norbornane, norbornene}", + thermo = u'norbornane', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( index = 2, - label = "bicyclo-(2.1.0)-pentane", + label = "norbornane", group = """ -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} +1 * Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} 3 Cs 0 {1,S} {2,S} -4 Cs 0 {2,S} {5,S} -5 Cs 0 {1,S} {4,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {2,S} {4,S} +6 Cs 0 {2,S} {7,S} +7 Cs 0 {1,S} {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.227,-2.849,-2.536,-2.35,-2.191,-2.111,-1.76],'cal/(mol*K)'), - H298 = (55.378,'kcal/mol'), - S298 = (64.7895,'cal/(mol*K)'), + Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), + H298 = (16.14,'kcal/mol'), + S298 = (53.47,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 11, - label = "spiropentane", + index = 3, + label = "exo-tricyclo[5.2.1.0(2.6)]decane", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {1,S} {4,S} +1 * Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {2,S} {4,S} +6 Cs 0 {2,S} {7,S} {10,S} +7 Cs 0 {1,S} {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {6,S} {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.227,-2.849,-2.536,-2.35,-2.191,-2.111,-1],'cal/(mol*K)'), - H298 = (63.5885,'kcal/mol'), - S298 = (67.6938,'cal/(mol*K)'), + Cpdata = ([-15.018,-13.783,-12.193,-10.63,-8.502,-6.688,-4.111],'cal/(mol*K)'), + H298 = (17.68,'kcal/mol'), + S298 = (78.53,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 14, - label = "Bicyclo[1.1.1]pentane", + index = 4, + label = "exo-tricyclo[5.2.1.0(2.6)]decene", group = """ -1 * Cs 0 {3,S} {4,S} {5,S} -2 Cs 0 {3,S} {4,S} {5,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {2,S} -5 Cs 0 {1,S} {2,S} +1 * Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {2,S} {4,S} +6 Cs 0 {2,S} {7,S} {10,S} +7 Cs 0 {1,S} {6,S} {8,S} +8 Cd 0 {7,S} {9,D} +9 Cd 0 {8,D} {10,S} +10 Cs 0 {6,S} {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.61,-3.89,-3.14,-2.64,-1.88,-1.38,-0.67],'cal/(mol*K)'), - H298 = (68,'kcal/mol'), - S298 = (29.8,'cal/(mol*K)'), + Cpdata = ([-15.018,-13.783,-12.193,-10.63,-8.502,-6.688,-4.111],'cal/(mol*K)'), + H298 = (22.65,'kcal/mol'), + S298 = (78.53,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 20, - label = "bicyclo[2.1.0]pent-1(4)-ene", + index = 5, + label = "exo-tricyclo[5.2.1.0(1.5)]decane", group = """ -1 * C 0 {2,S} {5,S} -2 C 0 {1,S} {4,S} -3 C 0 {4,S} {5,S} -4 C 0 {2,S} {3,S} {5,D} -5 C 0 {1,S} {3,S} {4,D} +1 * Cs 0 {2,S} {5,S} {9,S} {10,S} +2 Cs 0 {1,S} {3,S} {6,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} +6 Cs 0 {2,S} {7,S} +7 Cs 0 {6,S} {8,S} {10,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +10 Cs 0 {1,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-0.469,-0.789,-0.953,-1.107,-1.45,-1.696,-1.716],'cal/(mol*K)'), - H298 = (126,'kcal/mol'), - S298 = (33.3257,'cal/(mol*K)'), + Cpdata = ([-15.018,-13.783,-12.193,-10.63,-8.502,-6.688,-4.111],'cal/(mol*K)'), + H298 = (23.86,'kcal/mol'), + S298 = (78.53,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 21, - label = "Bicyclo[2.1.0]pent-2-ene", + index = 6, + label = "tricyclo[5.2.1.0(3.8)]decane", group = """ -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} -3 Cs 0 {1,S} {2,S} -4 C 0 {2,S} {5,D} -5 C 0 {1,S} {4,D} +1 * Cs 0 {2,S} {9,S} {10,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} {8,S} +4 Cs 0 {3,S} {5,S} {10,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {3,S} {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +10 Cs 0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.038,-2.783,-2.423,-2.153,-1.888,-1.694,-1.258],'cal/(mol*K)'), - H298 = (67.9,'kcal/mol'), - S298 = (29.8677,'cal/(mol*K)'), + Cpdata = ([-15.018,-13.783,-12.193,-10.63,-8.502,-6.688,-4.111],'cal/(mol*K)'), + H298 = (19.26,'kcal/mol'), + S298 = (78.53,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 4, - label = "bicyclo-(3.1.0)-hexane", + index = 7, + label = "norbornene", group = """ -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} +1 * Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} 3 Cs 0 {1,S} {2,S} -4 Cs 0 {2,S} {6,S} -5 Cs 0 {1,S} {6,S} -6 Cs 0 {4,S} {5,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {2,S} {4,S} +6 C 0 {2,S} {7,D} +7 C 0 {1,S} {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.227,-2.849,-2.536,-2.35,-2.191,-2.111,-1.76],'cal/(mol*K)'), - H298 = (32.7464,'kcal/mol'), - S298 = (60.9856,'cal/(mol*K)'), + Cpdata = ([-8.29,-7.302,-6.501,-5.499,-4.58,-3.778,-2.608],'cal/(mol*K)'), + H298 = (17.8,'kcal/mol'), + S298 = (53.75,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 12, - label = "bicyclo[2.1.1]hexane", + index = 8, + label = "exo-tricyclo[5.2.1.0(2.6)]dec-8-ene", group = """ -1 * Cs 0 {3,S} {4,S} {6,S} -2 Cs 0 {3,S} {4,S} {5,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {2,S} -5 Cs 0 {2,S} {6,S} -6 Cs 0 {1,S} {5,S} +1 * Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {5,S} {8,S} +5 Cs 0 {2,S} {4,S} {10,S} +6 C 0 {2,S} {7,D} +7 C 0 {1,S} {6,D} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {5,S} {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.61,-3.89,-3.14,-2.64,-1.88,-1.38,-0.67],'cal/(mol*K)'), - H298 = (37,'kcal/mol'), - S298 = (29.8,'cal/(mol*K)'), + Cpdata = ([-12.29,-11.16,-10.04,-8.64,-7.12,-5.72,-3.81],'cal/(mol*K)'), + H298 = (22.83,'kcal/mol'), + S298 = (79.45,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 13, - label = "Bicyclo[2.2.0]hexane", - group = -""" -1 * Cs 0 {2,S} {3,S} {6,S} -2 Cs 0 {1,S} {4,S} {5,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {2,S} {3,S} -5 Cs 0 {2,S} {6,S} -6 Cs 0 {1,S} {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.61,-3.89,-3.14,-2.64,-1.88,-1.38,-0.67],'cal/(mol*K)'), - H298 = (51.8,'kcal/mol'), - S298 = (29.8,'cal/(mol*K)'), - ), + index = 70, + label = "bicyclo[3.2.1]oct{a/e}ne", + group = "OR{bicyclo[3.2.1]octane, bicyclo[3.2.1]octene}", + thermo = u'bicyclo[3.2.1]octane', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 16, - label = "bicyclo[2.1.1]hex-2-ene", + index = 71, + label = "bicyclo[3.2.1]octane", group = """ -1 * Cs 0 {3,S} {4,S} {6,S} -2 Cs 0 {3,S} {4,S} {5,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {2,S} -5 C 0 {2,S} {6,D} -6 C 0 {1,S} {5,D} +1 * Cs 0 {2,S} {6,S} {8,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} {7,S} +6 Cs 0 {1,S} {5,S} +7 Cs 0 {5,S} {8,S} +8 Cs 0 {1,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.61,-3.89,-3.14,-2.64,-1.88,-1.38,-0.67],'cal/(mol*K)'), - H298 = (51,'kcal/mol'), - S298 = (29.8,'cal/(mol*K)'), + Cpdata = ([-11.2,-9.9,-8.4,-7.1,-5.2,-3.8,-1.7],'cal/(mol*K)'), + H298 = (8.5,'kcal/mol'), + S298 = (48.66,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 18, - label = "bicyclo[2.2.0]hex-2-ene", + index = 72, + label = "tricyclo[4.2.1.1(2.5)]decane", group = """ -1 * Cs 0 {2,S} {3,S} {6,S} -2 Cs 0 {1,S} {4,S} {5,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {2,S} {3,S} -5 C 0 {2,S} {6,D} -6 C 0 {1,S} {5,D} +1 * Cs 0 {2,S} {6,S} {8,S} +2 Cs 0 {1,S} {3,S} {9,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} {10,S} +5 Cs 0 {4,S} {6,S} {7,S} +6 Cs 0 {1,S} {5,S} +7 Cs 0 {5,S} {8,S} +8 Cs 0 {1,S} {7,S} +9 Cs 0 {2,S} {10,S} +10 Cs 0 {4,S} {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.038,-2.783,-2.423,-2.153,-1.888,-1.694,-1.258],'cal/(mol*K)'), - H298 = (55.7,'kcal/mol'), - S298 = (29.8677,'cal/(mol*K)'), + Cpdata = ([-15.1,-13.4,-11.6,-10,-7.8,-6.1,-3.7],'cal/(mol*K)'), + H298 = (22.5,'kcal/mol'), + S298 = (77.13,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 19, - label = "Bicyclo[2.2.0]hex-1(4)-ene", + index = 73, + label = "bicyclo[3.2.1]octene", group = """ -1 * Cs 0 {2,S} {6,S} -2 Cs 0 {1,S} {5,S} -3 Cs 0 {4,S} {6,S} +1 * Cs 0 {2,S} {6,S} {8,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} 4 Cs 0 {3,S} {5,S} -5 C 0 {2,S} {4,S} {6,D} -6 C 0 {1,S} {3,S} {5,D} +5 Cs 0 {4,S} {6,S} {7,S} +6 Cs 0 {1,S} {5,S} +7 Cs 0 {5,S} {8,S} +8 Cs 0 {1,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.038,-2.783,-2.423,-2.153,-1.888,-1.694,-1.258],'cal/(mol*K)'), - H298 = (87,'kcal/mol'), - S298 = (29.8677,'cal/(mol*K)'), + Cpdata = ([-9.3,-8.3,-7.2,-6.1,-4.8,-3.6,-2],'cal/(mol*K)'), + H298 = (8.5,'kcal/mol'), + S298 = (48.61,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 3, - label = "bicyclo-(2.2.1)-heptane", - group = -""" -1 * Cs 0 {3,S} {4,S} {7,S} -2 Cs 0 {3,S} {5,S} {6,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {2,S} {4,S} -6 Cs 0 {2,S} {7,S} -7 Cs 0 {1,S} {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (16.1435,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), - ), + index = 9, + label = "ind{a/e}ne", + group = "OR{indane, indene, cis-octahydro-1H-indene, hexahydro-1H-indene, tetrahydro-1H-indene}", + thermo = u'indane', shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 38, - label = "Exo-tricyclo[5.2.1.0(2.6)]decane", + index = 10, + label = "indane", group = """ -1 * Cs 0 {3,S} {4,S} {7,S} -2 Cs 0 {3,S} {5,S} {6,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {2,S} {4,S} -6 Cs 0 {2,S} {7,S} {10,S} -7 Cs 0 {1,S} {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {8,S} {10,S} -10 Cs 0 {6,S} {9,S} +1 * Cs 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} +4 C 0 {2,S} {5,B} {6,B} +5 C 0 {3,S} {4,B} {7,B} +6 C 0 {4,B} {8,B} +7 C 0 {5,B} {9,B} +8 C 0 {6,B} {9,B} +9 C 0 {7,B} {8,B} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (22.65,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-5.23,-5.21,-4.3,-2.86,-0.88,-0.71,1.4],'cal/(mol*K)'), + H298 = (5.54,'kcal/mol'), + S298 = (25.35,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 39, - label = "Exo-tricyclo[5.2.1.0(2.6)]decene", + index = 11, + label = "indene", group = """ -1 * Cs 0 {3,S} {4,S} {7,S} -2 Cs 0 {3,S} {5,S} {6,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {2,S} {4,S} -6 Cs 0 {2,S} {7,S} {10,S} -7 Cs 0 {1,S} {6,S} {8,S} -8 Cd 0 {7,S} {9,D} -9 Cd 0 {8,D} {10,S} -10 Cs 0 {6,S} {9,S} +1 * Cs 0 {2,S} {4,S} +2 C 0 {1,S} {3,B} {5,B} +3 C 0 {2,B} {6,S} {7,B} +4 C 0 {1,S} {6,D} +5 C 0 {2,B} {8,B} +6 C 0 {3,S} {4,D} +7 C 0 {3,B} {9,B} +8 C 0 {5,B} {9,B} +9 C 0 {7,B} {8,B} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (22.65,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-3.88,-4.29,-3.89,-2.96,-1.83,-2.2,-1.31],'cal/(mol*K)'), + H298 = (2.1,'kcal/mol'), + S298 = (33.08,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 40, - label = "Exo-tricyclo[5.2.1.0(1,5)]decane", + index = 12, + label = "cis-octahydro-1H-indene", group = """ -1 * Cs 0 {2,S} {5,S} {9,S} {10,S} -2 Cs 0 {1,S} {3,S} {6,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cs 0 {2,S} {7,S} -7 Cs 0 {6,S} {8,S} {10,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {1,S} {8,S} -10 Cs 0 {1,S} {7,S} +1 * Cs 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} {6,S} +3 Cs 0 {1,S} {9,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {8,S} +6 Cs 0 {2,S} {9,S} +7 Cs 0 {4,S} {8,S} +8 Cs 0 {5,S} {7,S} +9 Cs 0 {3,S} {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-11.91,-10.762,-9.241,-7.769,-5.56,-3.888,-1.388],'cal/(mol*K)'), + H298 = (8.21,'kcal/mol'), + S298 = (47.72,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "tricyclo[4.3.1.0(3.7)]decane", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} {6,S} +3 Cs 0 {1,S} {9,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {8,S} +6 Cs 0 {2,S} {9,S} {10,S} +7 Cs 0 {4,S} {8,S} {10,S} +8 Cs 0 {5,S} {7,S} +9 Cs 0 {3,S} {6,S} +10 Cs 0 {6,S} {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-15.58,-14.7,-12.37,-9.37,-5.42,-4.64,-1.58],'cal/(mol*K)'), + H298 = (20.77,'kcal/mol'), + S298 = (78.58,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "tricyclo[4.3.1.0(3.8)]decane", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} {6,S} +3 Cs 0 {1,S} {9,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {8,S} +6 Cs 0 {2,S} {9,S} +7 Cs 0 {4,S} {8,S} {10,S} +8 Cs 0 {5,S} {7,S} +9 Cs 0 {3,S} {6,S} {10,S} +10 Cs 0 {7,S} {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-16.03,-15.03,-12.57,-9.46,-5.47,-4.74,-1.59],'cal/(mol*K)'), + H298 = (18.29,'kcal/mol'), + S298 = (75.75,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "hexahydro-1H-indene", + group = "OR{2.3.3a.4.5.6-hexahydro-1H-indene, 2.4.5.6.7.7a-hexahydro-1H-indene, 2.3.3a.4.5.7a-hexahydro-1H-indene, 2.3.3a.4.7.7a-hexahydro-1H-indene, 3a.4.5.6.7.7a-hexahydro-1H-indene, 2.3.4.5.6.7-hexahydro-1H-indene}", + thermo = u'2.4.5.6.7.7a-hexahydro-1H-indene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "2.3.3a.4.5.6-hexahydro-1H-indene", + group = +""" +1 * Cs 0 {2,S} {9,S} +2 Cd 0 {1,S} {3,D} {7,S} +3 Cd 0 {2,D} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {2,S} {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-9.8,-9,-7.9,-6.5,-4.7,-3.4,-1.3],'cal/(mol*K)'), + H298 = (9,'kcal/mol'), + S298 = (47.04,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "2.4.5.6.7.7a-hexahydro-1H-indene", + group = +""" +1 * Cd 0 {2,D} {5,S} {9,S} +2 Cd 0 {1,D} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-8,-7.6,-6.8,-5.7,-4.3,-3.3,-2.1],'cal/(mol*K)'), + H298 = (9,'kcal/mol'), + S298 = (45.3,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "2.3.3a.4.5.7a-hexahydro-1H-indene", + group = +""" +1 * Cs 0 {2,S} {5,S} {9,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} {6,S} +6 Cd 0 {5,S} {7,D} +7 Cd 0 {6,D} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +""", + thermo = u'2.4.5.6.7.7a-hexahydro-1H-indene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "2.3.3a.4.7.7a-hexahydro-1H-indene", + group = +""" +1 * Cs 0 {2,S} {5,S} {9,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cd 0 {6,S} {8,D} +8 Cd 0 {7,D} {9,S} +9 Cs 0 {1,S} {8,S} +""", + thermo = u'2.4.5.6.7.7a-hexahydro-1H-indene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 20, + label = "2.3.4.5.6.7-hexahydro-1H-indene", + group = +""" +1 * Cs 0 {2,S} {9,S} +2 Cd 0 {1,S} {3,S} {7,D} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cd 0 {2,D} {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +""", + thermo = u'2.4.5.6.7.7a-hexahydro-1H-indene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 21, + label = "3a.4.5.6.7.7a-hexahydro-1H-indene", + group = +""" +1 * Cs 0 {2,S} {9,S} +2 Cs 0 {1,S} {3,S} {7,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {2,S} {6,S} {8,S} +8 Cd 0 {7,S} {9,D} +9 Cd 0 {1,S} {8,D} +""", + thermo = u'2.4.5.6.7.7a-hexahydro-1H-indene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 22, + label = "tetrahydro-1H-indene", + group = "OR{2.3.4.5-tetrahydro-1H-indene, 2.3.4.7-tetrahydro-1H-indene, 2.3.3a.7a-tetrahydro-1H-indene, C12CCCC1=CCC=C2, 2.3.3a.4-tetrahydro-1H-indene, 2.3.5.6-tetrahydro-1H-indene, 2.6.7.7a-tetrahydro-1H-indene}", + thermo = u'2.3.3a.7a-tetrahydro-1H-indene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 23, + label = "2.3.3a.7a-tetrahydro-1H-indene", + group = +""" +1 * Cs 0 {2,S} {5,S} {9,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} {6,S} +6 Cd 0 {5,S} {7,D} +7 Cd 0 {6,D} {8,S} +8 Cd 0 {7,S} {9,D} +9 Cd 0 {1,S} {8,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-8,-7.6,-6.8,-5.7,-4.3,-3.3,-2.1],'cal/(mol*K)'), + H298 = (10.1,'kcal/mol'), + S298 = (45.3,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 24, + label = "C12CCCC1=CCC=C2", + group = +""" +1 * Cs 0 {2,S} {9,S} +2 Cd 0 {1,S} {3,D} {7,S} +3 Cd 0 {2,D} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {5,D} {7,S} +7 Cs 0 {2,S} {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-8,-7.6,-6.8,-5.7,-4.3,-3.3,-2.1],'cal/(mol*K)'), + H298 = (6.8,'kcal/mol'), + S298 = (45.3,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "2.3.4.5-tetrahydro-1H-indene", + group = +""" +1 * Cd 0 {2,S} {5,D} {9,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cd 0 {1,D} {4,S} {6,S} +6 Cd 0 {5,S} {7,D} +7 Cd 0 {6,D} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +""", + thermo = u'2.3.3a.7a-tetrahydro-1H-indene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "2.3.4.7-tetrahydro-1H-indene", + group = +""" +1 * Cd 0 {2,S} {5,D} {9,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cd 0 {1,D} {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cd 0 {6,S} {8,D} +8 Cd 0 {7,D} {9,S} +9 Cs 0 {1,S} {8,S} +""", + thermo = u'2.3.3a.7a-tetrahydro-1H-indene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "2.3.3a.4-tetrahydro-1H-indene", + group = +""" +1 * Cd 0 {2,S} {5,S} {9,D} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cd 0 {6,S} {8,D} +8 Cd 0 {7,D} {9,S} +9 Cd 0 {1,D} {8,S} +""", + thermo = u'2.3.3a.7a-tetrahydro-1H-indene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "2.3.5.6-tetrahydro-1H-indene", + group = +""" +1 * Cd 0 {2,S} {5,S} {9,D} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cd 0 {1,S} {4,S} {6,D} +6 Cd 0 {5,D} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cd 0 {1,D} {8,S} +""", + thermo = u'2.3.3a.7a-tetrahydro-1H-indene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 29, + label = "2.6.7.7a-tetrahydro-1H-indene", + group = +""" +1 * Cs 0 {2,S} {5,S} {9,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {1,S} {4,D} {6,S} +6 Cd 0 {5,S} {7,D} +7 Cd 0 {6,D} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +""", + thermo = u'2.3.3a.7a-tetrahydro-1H-indene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 30, + label = "pental{a/e}ne", + group = "OR{octahydropentalene, hexahydropentalene, tetrahydropentalene}", + thermo = u'octahydropentalene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 31, + label = "octahydropentalene", + group = +""" +1 * Cs 0 {2,S} {5,S} {8,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {1,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (23.86,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-11.52,-10.59,-8.62,-6.18,-2.88,-2.26,0.09],'cal/(mol*K)'), + H298 = (10.3,'kcal/mol'), + S298 = (54.09,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 49, - label = "tricyclo[5.2.1.0(3,8)]decane", + index = 32, + label = "tricyclo[5.2.1.0(4.10)]decane", group = """ 1 * Cs 0 {2,S} {9,S} {10,S} 2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {8,S} +3 Cs 0 {2,S} {4,S} 4 Cs 0 {3,S} {5,S} {10,S} 5 Cs 0 {4,S} {6,S} 6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {3,S} {7,S} {9,S} +7 Cs 0 {6,S} {8,S} {10,S} +8 Cs 0 {7,S} {9,S} 9 Cs 0 {1,S} {8,S} -10 Cs 0 {1,S} {4,S} +10 Cs 0 {1,S} {4,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (19.26,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-15.018,-13.783,-12.193,-10.63,-8.502,-6.688,-4.111],'cal/(mol*K)'), + H298 = (15.68,'kcal/mol'), + S298 = (78.53,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 5, - label = "bicyclo-(4.1.0)-heptane", + index = 33, + label = "tricyclo[5.2.1.0(4.8)]decane", group = """ -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {2,S} {6,S} -5 Cs 0 {1,S} {7,S} -6 Cs 0 {4,S} {7,S} -7 Cs 0 {5,S} {6,S} +1 Cs 0 {2,S} {10,S} +2 Cs 0 {1,S} {3,S} {9,S} +3 Cs 0 {2,S} {4,S} +4 * Cs 0 {3,S} {5,S} {10,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} {10,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {2,S} {8,S} +10 Cs 0 {1,S} {4,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.227,-2.849,-2.536,-2.35,-2.191,-2.111,-1.76],'cal/(mol*K)'), - H298 = (28.9498,'kcal/mol'), - S298 = (55.5766,'cal/(mol*K)'), + Cpdata = ([-15.6,-14.69,-12.36,-9.34,-5.4,-4.64,-1.58],'cal/(mol*K)'), + H298 = (21.48,'kcal/mol'), + S298 = (78.96,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 8, - label = "bicyclo(2.2.1)hepta-2,5-diene", + index = 34, + label = "tricyclo[4.2.2.0(1.5)]decane", group = """ -1 * C 0 {3,S} {4,S} {7,S} -2 C 0 {3,S} {5,S} {6,S} -3 Cs 0 {1,S} {2,S} -4 C 0 {1,S} {5,D} -5 C 0 {2,S} {4,D} -6 C 0 {2,S} {7,D} -7 C 0 {1,S} {6,D} +1 * Cs 0 {2,S} {5,S} {8,S} {10,S} +2 Cs 0 {1,S} {3,S} {6,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} +6 Cs 0 {2,S} {7,S} {9,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {1,S} {7,S} +9 Cs 0 {6,S} {10,S} +10 Cs 0 {1,S} {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (31.6435,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-15.15,-14.51,-12.47,-9.72,-5.97,-5.19,-1.39],'cal/(mol*K)'), + H298 = (29.65,'kcal/mol'), + S298 = (82.23,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 17, - label = "norbornene", + index = 35, + label = "tricyclo[5.3.0.0(4.10)]decane", group = """ -1 * Cs 0 {3,S} {4,S} {7,S} -2 Cs 0 {3,S} {5,S} {6,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {2,S} {4,S} -6 C 0 {2,S} {7,D} -7 C 0 {1,S} {6,D} +1 * Cs 0 {2,S} {5,S} {10,S} +2 Cs 0 {1,S} {3,S} {8,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {2,S} {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {1,S} {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (19.2,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-15.5,-14.55,-12.19,-9.17,-5.28,-4.57,-1.53],'cal/(mol*K)'), + H298 = (20.74,'kcal/mol'), + S298 = (77.45,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 6, - label = "bicyclo-(5.1.0)-octane", + index = 36, + label = "hexahydropentalene", + group = "OR{1.2.3.3a.4.6a-hexahydropentalene, 1.2.3.3a.4.5-hexahydropentalene}", + thermo = u'1.2.3.3a.4.6a-hexahydropentalene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 37, + label = "1.2.3.3a.4.6a-hexahydropentalene", group = """ -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {2,S} {6,S} -5 Cs 0 {1,S} {8,S} -6 Cs 0 {4,S} {7,S} +1 * Cs 0 {2,S} {5,S} {8,S} +2 Cs 0 {1,S} {3,S} {6,S} +3 Cs 0 {2,S} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {1,S} {4,D} +6 Cs 0 {2,S} {7,S} 7 Cs 0 {6,S} {8,S} -8 Cs 0 {5,S} {7,S} +8 Cs 0 {1,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.227,-2.849,-2.536,-2.35,-2.191,-2.111,-1.76],'cal/(mol*K)'), - H298 = (29.6411,'kcal/mol'), - S298 = (50.6699,'cal/(mol*K)'), + Cpdata = ([-8.84,-8,-7.03,-5.94,-4.62,-3.53,-1.94],'cal/(mol*K)'), + H298 = (9.76,'kcal/mol'), + S298 = (51.17,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 15, - label = "bicyclo[2.2.2]octane", + index = 38, + label = "1.2.3.3a.4.5-hexahydropentalene", group = """ -1 * Cs 0 {3,S} {6,S} {8,S} -2 Cs 0 {4,S} {5,S} {7,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {2,S} {3,S} -5 Cs 0 {2,S} {6,S} -6 Cs 0 {1,S} {5,S} -7 Cs 0 {2,S} {8,S} +1 * Cs 0 {2,S} {5,S} {8,S} +2 Cd 0 {1,S} {3,D} {6,S} +3 Cd 0 {2,D} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} +6 Cs 0 {2,S} {7,S} +7 Cs 0 {6,S} {8,S} 8 Cs 0 {1,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-5.8,-4.1,-2.9,-1.3,1.08,2.16,3],'cal/(mol*K)'), - H298 = (7.4,'kcal/mol'), - S298 = (18.1277,'cal/(mol*K)'), + Cpdata = ([-8.85,-8.16,-7.22,-6.08,-4.66,-3.57,-1.84],'cal/(mol*K)'), + H298 = (13.8,'kcal/mol'), + S298 = (50.57,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 45, - label = "tricyclo[4.4.0.0(3,8)]decane", + index = 39, + label = "tetrahydropentalene", + group = "OR{1.3a.4.6a-tetrahydropentalene, 1.3a.6.6a-tetrahydropentalene, 1.2.6.6a-tetrahydropentalene, C12CCC=C1CC=C2}", + thermo = u'1.3a.4.6a-tetrahydropentalene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 40, + label = "1.3a.4.6a-tetrahydropentalene", group = """ -1 * Cs 0 {2,S} {6,S} {10,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} {9,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {1,S} {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {4,S} {8,S} {10,S} -10 Cs 0 {1,S} {9,S} +1 * Cs 0 {2,S} {5,S} {8,S} +2 Cs 0 {1,S} {3,S} {6,S} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {3,D} {5,S} +5 Cs 0 {1,S} {4,S} +6 Cs 0 {2,S} {7,S} +7 Cd 0 {6,S} {8,D} +8 Cd 0 {1,S} {7,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-5.8,-4.1,-2.9,-1.3,1.08,2.16,3],'cal/(mol*K)'), - H298 = (26.12,'kcal/mol'), - S298 = (18.1277,'cal/(mol*K)'), + Cpdata = ([-8.57,-7.46,-6.33,-5.3,-4.01,-3.25,-1.79],'cal/(mol*K)'), + H298 = (10,'kcal/mol'), + S298 = (51.64,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from Cyclohexane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 24, - label = "octahydropentalene", + index = 41, + label = "1.3a.6.6a-tetrahydropentalene", group = """ 1 * Cs 0 {2,S} {5,S} {8,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} {6,S} -6 Cs 0 {5,S} {7,S} +2 Cs 0 {1,S} {3,S} {6,S} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {3,D} {5,S} +5 Cs 0 {1,S} {4,S} +6 Cd 0 {2,S} {7,D} +7 Cd 0 {6,D} {8,S} +8 Cs 0 {1,S} {7,S} +""", + thermo = u'C12CCC=C1CC=C2', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 42, + label = "1.2.6.6a-tetrahydropentalene", + group = +""" +1 * Cs 0 {2,S} {5,S} {8,S} +2 Cd 0 {1,S} {3,S} {6,D} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {3,D} {5,S} +5 Cs 0 {1,S} {4,S} +6 Cd 0 {2,D} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {1,S} {7,S} +""", + thermo = u'C12CCC=C1CC=C2', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 43, + label = "C12CCC=C1CC=C2", + group = +""" +1 * Cd 0 {2,S} {5,S} {8,D} +2 Cs 0 {1,S} {3,S} {6,S} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {3,D} {5,S} +5 Cs 0 {1,S} {4,S} +6 Cs 0 {2,S} {7,S} 7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} +8 Cd 0 {1,D} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.5,-5.5,-4.5,-3.8,-2.8,-1.93,-0.37],'cal/(mol*K)'), - H298 = (10.3,'kcal/mol'), - S298 = (27.3,'cal/(mol*K)'), + Cpdata = ([-8.57,-7.46,-6.33,-5.3,-4.01,-3.25,-1.79],'cal/(mol*K)'), + H298 = (14.2,'kcal/mol'), + S298 = (51.64,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 37, - label = "tricyclo[5.2.1.0(4,10)]decane", - group = -""" -1 * Cs 0 {2,S} {9,S} {10,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} {10,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} {10,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {1,S} {8,S} -10 Cs 0 {1,S} {4,S} {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.5,-5.5,-4.5,-3.8,-2.8,-1.93,-0.37],'cal/(mol*K)'), - H298 = (15.68,'kcal/mol'), - S298 = (27.3,'cal/(mol*K)'), - ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane""", + index = 44, + label = "sided3memberedring", + group = "OR{bicyclo-(1.1.0)-butane, bicyclo-(2.1.0)-pentane, bicyclo-(3.1.0)-hexane, bicyclo-(4.1.0)-hept{a/e}ne, bicyclo-(5.1.0)-octane, bicyclo-(6.1.0)-nonane}", + thermo = u'bicyclo-(1.1.0)-butane', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 44, - label = "tricyclo[5.2.1.0(4,8)]decane", + index = 45, + label = "bicyclo-(1.1.0)-butane", group = """ -1 Cs 0 {2,S} {10,S} -2 Cs 0 {1,S} {3,S} {9,S} -3 Cs 0 {2,S} {4,S} -4 * Cs 0 {3,S} {5,S} {10,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} {10,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {2,S} {8,S} -10 Cs 0 {1,S} {4,S} {7,S} +1 * Cs 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (21.48,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-4.74,-5.18,-4.85,-4.17,-3.61,-4.01,-3.22],'cal/(mol*K)'), + H298 = (65.52,'kcal/mol'), + S298 = (69.9,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( index = 46, - label = "tricyclo[4.2.2.0(1,5)]decane", + label = "bicyclo-(2.1.0)-pentane", group = """ -1 * Cs 0 {2,S} {5,S} {8,S} {10,S} -2 Cs 0 {1,S} {3,S} {6,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cs 0 {2,S} {7,S} {9,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} -9 Cs 0 {6,S} {10,S} -10 Cs 0 {1,S} {9,S} +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {5,S} +5 Cs 0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (29.65,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-6.7,-6.66,-5.78,-4.57,-3.31,-3.56,-2.35],'cal/(mol*K)'), + H298 = (55.38,'kcal/mol'), + S298 = (64.73,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( index = 47, - label = "tricyclo[5.3.0.0(4,10)]decane", + label = "bicyclo-(3.1.0)-hexane", group = """ -1 * Cs 0 {2,S} {5,S} {10,S} -2 Cs 0 {1,S} {3,S} {8,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {2,S} {7,S} {9,S} -9 Cs 0 {8,S} {10,S} -10 Cs 0 {1,S} {9,S} +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {6,S} +6 Cs 0 {4,S} {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (20.74,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-8.27,-8.01,-6.85,-5.27,-3.32,-3.2,-1.6],'cal/(mol*K)'), + H298 = (32.75,'kcal/mol'), + S298 = (61.25,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 31, - label = "1,2,3,3a,4,6a-Hexahydropentalene", + index = 48, + label = "bicyclo-(4.1.0)-hept{a/e}ne", group = """ -1 * Cs 0 {2,S} {5,S} {8,S} -2 Cs 0 {1,S} {3,S} {6,S} -3 Cs 0 {2,S} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {1,S} {4,D} -6 Cs 0 {2,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,{S,D}} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,{S,D}} {7,S} +7 Cs 0 {5,S} {6,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.5,-5.5,-4.5,-3.8,-2.8,-1.93,-0.37],'cal/(mol*K)'), - H298 = (10.3,'kcal/mol'), - S298 = (27.3,'cal/(mol*K)'), - ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane""", + thermo = u'bicyclo-(4.1.0)-heptane', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 32, - label = "1,2,3,3a,4,5-hexahydropentalene", + index = 49, + label = "bicyclo-(4.1.0)-heptane", group = """ -1 * Cs 0 {2,S} {5,S} {8,S} -2 Cd 0 {1,S} {3,D} {6,S} -3 Cd 0 {2,D} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cs 0 {2,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.5,-5.5,-4.5,-3.8,-2.8,-1.93,-0.37],'cal/(mol*K)'), - H298 = (10.3,'kcal/mol'), - S298 = (27.3,'cal/(mol*K)'), + Cpdata = ([-9.33,-8.86,-7.46,-5.59,-3.08,-2.67,-0.76],'cal/(mol*K)'), + H298 = (28.95,'kcal/mol'), + S298 = (57.69,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 33, - label = "1,3a,4,6a-tetrahydropentalene", + index = 50, + label = "bicyclo-(4.1.0)-hept-2-ene", group = """ -1 * Cs 0 {2,S} {5,S} {8,S} -2 Cs 0 {1,S} {3,S} {6,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cs 0 {2,S} {7,S} -7 Cd 0 {6,S} {8,D} -8 Cd 0 {1,S} {7,D} +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,D} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,D} {7,S} +7 Cs 0 {5,S} {6,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (10,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), - ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentene""", + thermo = u'bicyclo-(4.1.0)-heptane', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 34, - label = "1,3a,6,6a-tetrahydropentalene", + index = 51, + label = "1.1a.3a.4.5.6.6a.6b-octahydrocyclopropa[e]indene", group = """ -1 * Cs 0 {2,S} {5,S} {8,S} -2 Cs 0 {1,S} {3,S} {6,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cd 0 {2,S} {7,D} -7 Cd 0 {6,D} {8,S} -8 Cs 0 {1,S} {7,S} +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,D} +5 Cs 0 {1,S} {7,S} {10,S} +6 Cs 0 {4,D} {7,S} +7 Cs 0 {5,S} {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {5,S} {9,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (10,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), - ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentene""", + thermo = u'bicyclo-(4.1.0)-heptane', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 35, - label = "1,2,6,6a-tetrahydropentalene", + index = 52, + label = "bicyclo-(5.1.0)-octane", group = """ -1 * Cs 0 {2,S} {5,S} {8,S} -2 Cd 0 {1,S} {3,S} {6,D} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cd 0 {2,D} {7,S} +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {4,S} {7,S} 7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} +8 Cs 0 {5,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (10,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-10.29,-9.54,-7.86,-5.68,-2.67,-2.04,0.13],'cal/(mol*K)'), + H298 = (29.64,'kcal/mol'), + S298 = (51.29,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentene""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 36, - label = "C12CCC=C1CC=C2", + index = 53, + label = "bicyclo-(6.1.0)-nonane", group = """ -1 * Cd 0 {2,S} {5,S} {8,D} -2 Cs 0 {1,S} {3,S} {6,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cs 0 {2,S} {7,S} +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {9,S} +6 Cs 0 {4,S} {7,S} 7 Cs 0 {6,S} {8,S} -8 Cd 0 {1,D} {7,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {5,S} {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (10,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-11.04,-10.02,-8.09,-5.64,-2.16,-1.32,1.06],'cal/(mol*K)'), + H298 = (31.14,'kcal/mol'), + S298 = (48.46,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentene""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 7, - label = "bicyclo-(6.1.0)-nonane", + index = 54, + label = "bicyclo(2.2.1)hepta-2.5-diene", group = """ -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} +1 * C 0 {3,S} {4,S} {7,S} +2 C 0 {3,S} {5,S} {6,S} 3 Cs 0 {1,S} {2,S} -4 Cs 0 {2,S} {6,S} -5 Cs 0 {1,S} {9,S} -6 Cs 0 {4,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {5,S} {8,S} +4 C 0 {1,S} {5,D} +5 C 0 {2,S} {4,D} +6 C 0 {2,S} {7,D} +7 C 0 {1,S} {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.227,-2.849,-2.536,-2.35,-2.191,-2.111,-1.76],'cal/(mol*K)'), - H298 = (31.1435,'kcal/mol'), - S298 = (49.2679,'cal/(mol*K)'), + Cpdata = ([-9.88,-8.43,-6.65,-4.77,-2.79,-3.1,-1.54],'cal/(mol*K)'), + H298 = (31.64,'kcal/mol'), + S298 = (57.61,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 10, - label = "cis-octahydro-1H-indene", + index = 55, + label = "biphenylene", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} {5,S} {6,S} -3 Cs 0 {1,S} {9,S} -4 Cs 0 {1,S} {7,S} -5 Cs 0 {2,S} {8,S} -6 Cs 0 {2,S} {9,S} -7 Cs 0 {4,S} {8,S} -8 Cs 0 {5,S} {7,S} -9 Cs 0 {3,S} {6,S} +1 * C 0 {2,B} {4,S} {6,B} +2 C 0 {1,B} {3,S} {5,B} +3 C 0 {2,S} {4,B} {7,B} +4 C 0 {1,S} {3,B} {8,B} +5 C 0 {2,B} {9,B} +6 C 0 {1,B} {10,B} +7 C 0 {3,B} {11,B} +8 C 0 {4,B} {12,B} +9 C 0 {5,B} {10,B} +10 C 0 {6,B} {9,B} +11 C 0 {7,B} {12,B} +12 C 0 {8,B} {11,B} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (8.21053,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-3.33,-4.84,-5.11,-4.26,-2.86,-2.67,-1.23],'cal/(mol*K)'), + H298 = (58.88,'kcal/mol'), + S298 = (31.69,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 41, - label = "tricyclo[4.3.1.0(3,7)]decane", - group = -""" -1 * Cs 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} {5,S} {6,S} -3 Cs 0 {1,S} {9,S} -4 Cs 0 {1,S} {7,S} -5 Cs 0 {2,S} {8,S} -6 Cs 0 {2,S} {9,S} {10,S} -7 Cs 0 {4,S} {8,S} {10,S} -8 Cs 0 {5,S} {7,S} -9 Cs 0 {3,S} {6,S} -10 Cs 0 {6,S} {7,S} + index = 56, + label = "spiropentane", + group = +""" +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (20.77,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-5.93,-6.5,-6.24,-5.5,-4.4,-4.35,-2.38],'cal/(mol*K)'), + H298 = (63.59,'kcal/mol'), + S298 = (67.15,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 42, - label = "tricyclo[4.3.1.0(3,8)]decane", + index = 57, + label = "bicyclo[2.1.1]hexane", group = """ -1 * Cs 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} {5,S} {6,S} -3 Cs 0 {1,S} {9,S} -4 Cs 0 {1,S} {7,S} -5 Cs 0 {2,S} {8,S} -6 Cs 0 {2,S} {9,S} -7 Cs 0 {4,S} {8,S} {10,S} -8 Cs 0 {5,S} {7,S} -9 Cs 0 {3,S} {6,S} {10,S} -10 Cs 0 {7,S} {9,S} +1 * Cs 0 {3,S} {4,S} {6,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {1,S} {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (18.29,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-8.92,-8.22,-6.65,-4.79,-2.85,-3.09,-1.39],'cal/(mol*K)'), + H298 = (37,'kcal/mol'), + S298 = (57.98,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 22, - label = "indane", + index = 58, + label = "bicyclo[2.2.0]hexane", group = """ -1 * Cs 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} -3 Cs 0 {1,S} {5,S} -4 C 0 {2,S} {5,B} {6,B} -5 C 0 {3,S} {4,B} {7,B} -6 C 0 {4,B} {8,B} -7 C 0 {5,B} {9,B} -8 C 0 {6,B} {9,B} -9 C 0 {7,B} {8,B} +1 * Cs 0 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {2,S} {3,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {1,S} {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.5,-5.5,-4.5,-3.8,-2.8,-1.93,-0.37],'cal/(mol*K)'), - H298 = (5.54,'kcal/mol'), - S298 = (27.3,'cal/(mol*K)'), + Cpdata = ([-8.54,-8.07,-6.7,-4.98,-3.04,-3.1,-1.48],'cal/(mol*K)'), + H298 = (51.8,'kcal/mol'), + S298 = (59.94,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 23, - label = "indene", + index = 59, + label = "bicyclo[1.1.1]pentane", group = """ -1 * Cs 0 {2,S} {4,S} -2 C 0 {1,S} {3,B} {5,B} -3 C 0 {2,B} {6,S} {7,B} -4 C 0 {1,S} {6,D} -5 C 0 {2,B} {8,B} -6 C 0 {3,S} {4,D} -7 C 0 {3,B} {9,B} -8 C 0 {5,B} {9,B} -9 C 0 {7,B} {8,B} +1 * Cs 0 {3,S} {4,S} {5,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} +5 Cs 0 {1,S} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (2.1,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-6.64,-6.32,-5.24,-3.91,-2.78,-3.31,-2.12],'cal/(mol*K)'), + H298 = (68,'kcal/mol'), + S298 = (62.36,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 25, - label = "2,3,3a,4,5,6-hexahydro-1H-indene", + index = 60, + label = "bicyclo[2.2.2]octane", group = """ -1 * Cs 0 {2,S} {9,S} -2 Cd 0 {1,S} {3,D} {7,S} -3 Cd 0 {2,D} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {2,S} {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {1,S} {8,S} +1 * Cs 0 {3,S} {6,S} {8,S} +2 Cs 0 {4,S} {5,S} {7,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {2,S} {3,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {1,S} {5,S} +7 Cs 0 {2,S} {8,S} +8 Cs 0 {1,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.5,-5.5,-4.5,-3.8,-2.8,-1.93,-0.37],'cal/(mol*K)'), - H298 = (7.5,'kcal/mol'), - S298 = (27.3,'cal/(mol*K)'), + Cpdata = ([-12,-11.01,-8.96,-6.42,-3.03,-2.4,0.05],'cal/(mol*K)'), + H298 = (7.4,'kcal/mol'), + S298 = (48.92,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 26, - label = "C12CCCC1=CCC=C2", + index = 69, + label = "tricyclo[4.4.0.0(3.8)]decane", group = """ -1 * Cs 0 {2,S} {9,S} -2 Cd 0 {1,S} {3,D} {7,S} -3 Cd 0 {2,D} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {5,D} {7,S} -7 Cs 0 {2,S} {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {1,S} {8,S} +1 * Cs 0 {2,S} {6,S} {10,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} {9,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {1,S} {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {4,S} {8,S} {10,S} +10 Cs 0 {1,S} {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.5,-5.5,-4.5,-3.8,-2.8,-1.93,-0.37],'cal/(mol*K)'), - H298 = (6.8,'kcal/mol'), - S298 = (27.3,'cal/(mol*K)'), + Cpdata = ([-16.13,-15.02,-12.47,-9.29,-5.32,-4.7,-1.53],'cal/(mol*K)'), + H298 = (26.12,'kcal/mol'), + S298 = (75.25,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 27, - label = "2,4,5,6,7,7a-Hexahydro-1H-indene", + index = 61, + label = "bicyclo[2.1.1]hex-2-ene", group = """ -1 * Cd 0 {2,D} {5,S} {9,S} -2 Cd 0 {1,D} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {1,S} {8,S} +1 * Cs 0 {3,S} {4,S} {6,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} +5 C 0 {2,S} {6,D} +6 C 0 {1,S} {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (5.97,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-6.86,-6.73,-5.82,-4.2,-2.93,-3.36,-1.97],'cal/(mol*K)'), + H298 = (51,'kcal/mol'), + S298 = (58.93,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentene""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 28, - label = "2,3,3a,4,5,7a-hexahydro-1H-indene", + index = 62, + label = "methylidenebicyclo[2.2.1]heptane", group = """ -1 * Cs 0 {2,S} {5,S} {9,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} {6,S} -6 Cd 0 {5,S} {7,D} -7 Cd 0 {6,D} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {1,S} {8,S} +1 * Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {2,S} {4,S} +6 Cs 0 {2,S} {7,S} +7 Cd 0 {1,S} {6,S} {8,D} +8 Cd 0 {7,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.5,-5.5,-4.5,-3.8,-2.8,-1.93,-0.37],'cal/(mol*K)'), - H298 = (7.5,'kcal/mol'), - S298 = (27.3,'cal/(mol*K)'), + Cpdata = ([-9.27,-8.28,-7.29,-6.18,-4.88,-3.81,-2.22],'cal/(mol*K)'), + H298 = (14.6,'kcal/mol'), + S298 = (50.85,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 29, - label = "2,3,3a,4,7,7a-Hexahydro-1H-indene", + index = 63, + label = "bicyclo[2.2.0]hex-2-ene", group = """ -1 * Cs 0 {2,S} {5,S} {9,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cd 0 {6,S} {8,D} -8 Cd 0 {7,D} {9,S} -9 Cs 0 {1,S} {8,S} +1 * Cs 0 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {2,S} {3,S} +5 C 0 {2,S} {6,D} +6 C 0 {1,S} {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.5,-5.5,-4.5,-3.8,-2.8,-1.93,-0.37],'cal/(mol*K)'), - H298 = (7.5,'kcal/mol'), - S298 = (27.3,'cal/(mol*K)'), + Cpdata = ([-6.35,-6.47,-5.81,-4.36,-3.1,-3.34,-2.05],'cal/(mol*K)'), + H298 = (55.7,'kcal/mol'), + S298 = (60.79,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 30, - label = "2,3,3a,7a-tetrahydro-1H-indene", + index = 64, + label = "bicyclo[2.2.0]hex-1(4)-ene", group = """ -1 * Cs 0 {2,S} {5,S} {9,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} +1 * Cs 0 {2,S} {6,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {4,S} {6,S} 4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} {6,S} -6 Cd 0 {5,S} {7,D} -7 Cd 0 {6,D} {8,S} -8 Cd 0 {7,S} {9,D} -9 Cd 0 {1,S} {8,D} +5 C 0 {2,S} {4,S} {6,D} +6 C 0 {1,S} {3,S} {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.5,-5.5,-4.5,-3.8,-2.8,-1.93,-0.37],'cal/(mol*K)'), - H298 = (10.1,'kcal/mol'), - S298 = (27.3,'cal/(mol*K)'), + Cpdata = ([-6.4,-6.61,-5.83,-4.57,-3.17,-3.27,-1.87],'cal/(mol*K)'), + H298 = (87,'kcal/mol'), + S298 = (58.64,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 43, - label = "tricyclo[4.4.0.0(3,9)]decane", + index = 65, + label = "bicyclo[2.1.0]pent-1(4)-ene", group = """ -1 * Cs 0 {2,S} {6,S} {10,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {9,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {1,S} {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {3,S} {8,S} {10,S} -10 Cs 0 {1,S} {9,S} +1 * C 0 {2,S} {5,S} +2 C 0 {1,S} {4,S} +3 C 0 {4,S} {5,S} +4 C 0 {2,S} {3,S} {5,D} +5 C 0 {1,S} {3,S} {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (30.9,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-4.52,-5.35,-5.15,-4.39,-3.54,-3.73,-2.7],'cal/(mol*K)'), + H298 = (126,'kcal/mol'), + S298 = (66.41,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 48, - label = "anti-tricyclo[4.2.1.1(2,5)]decane", + index = 66, + label = "bicyclo[2.1.0]pent-2-ene", group = """ -1 * Cs 0 {2,S} {8,S} {10,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} {10,S} -5 Cs 0 {4,S} {6,S} {9,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} {9,S} -9 Cs 0 {5,S} {8,S} -10 Cs 0 {1,S} {4,S} +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 C 0 {2,S} {5,D} +5 C 0 {1,S} {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.5,-3.942,-3.291,-2.759,-2.08,-1.628,-0.898],'cal/(mol*K)'), - H298 = (30.66,'kcal/mol'), - S298 = (25.8284,'cal/(mol*K)'), + Cpdata = ([-4.56,-5.1,-4.92,-3.97,-3.38,-3.81,-2.92],'cal/(mol*K)'), + H298 = (67.9,'kcal/mol'), + S298 = (65.71,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane""", + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) entry( - index = 9, - label = "biphenylene", + index = 67, + label = "tricyclo[4.4.0.0(3.9)]decane", group = """ -1 * C 0 {2,B} {4,S} {6,B} -2 C 0 {1,B} {3,S} {5,B} -3 C 0 {2,S} {4,B} {7,B} -4 C 0 {1,S} {3,B} {8,B} -5 C 0 {2,B} {9,B} -6 C 0 {1,B} {10,B} -7 C 0 {3,B} {11,B} -8 C 0 {4,B} {12,B} -9 C 0 {5,B} {10,B} -10 C 0 {6,B} {9,B} -11 C 0 {7,B} {12,B} -12 C 0 {8,B} {11,B} +1 * Cs 0 {2,S} {6,S} {10,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} {9,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {1,S} {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {3,S} {8,S} {10,S} +10 Cs 0 {1,S} {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-4.61,-3.89,-3.14,-2.64,-1.88,-1.38,-0.67],'cal/(mol*K)'), - H298 = (58.8828,'kcal/mol'), - S298 = (29.8,'cal/(mol*K)'), + Cpdata = ([-16.09,-14.97,-12.4,-9.23,-5.27,-4.66,-1.5],'cal/(mol*K)'), + H298 = (30.9,'kcal/mol'), + S298 = (75.36,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Mon Jan 14 11:29:30 2013","connieg ","action","""connieg imported this entry from the old RMG database."""), - ], ) tree( """ L1: PolycyclicRing - L2: bicyclo-(1.1.0)-butane - L2: bicyclo-(2.1.0)-pentane + L2: norborn{a/e}ne + L3: norbornane + L4: exo-tricyclo[5.2.1.0(2.6)]decane + L4: exo-tricyclo[5.2.1.0(2.6)]decene + L4: exo-tricyclo[5.2.1.0(1.5)]decane + L4: tricyclo[5.2.1.0(3.8)]decane + L3: norbornene + L4: exo-tricyclo[5.2.1.0(2.6)]dec-8-ene + L2: bicyclo[3.2.1]oct{a/e}ne + L3: bicyclo[3.2.1]octane + L4: tricyclo[4.2.1.1(2.5)]decane + L3: bicyclo[3.2.1]octene + L2: ind{a/e}ne + L3: indane + L3: indene + L3: cis-octahydro-1H-indene + L4: tricyclo[4.3.1.0(3.7)]decane + L4: tricyclo[4.3.1.0(3.8)]decane + L3: hexahydro-1H-indene + L4: 2.3.3a.4.5.6-hexahydro-1H-indene + L4: 2.4.5.6.7.7a-hexahydro-1H-indene + L4: 2.3.3a.4.5.7a-hexahydro-1H-indene + L4: 2.3.3a.4.7.7a-hexahydro-1H-indene + L4: 2.3.4.5.6.7-hexahydro-1H-indene + L4: 3a.4.5.6.7.7a-hexahydro-1H-indene + L3: tetrahydro-1H-indene + L4: 2.3.3a.7a-tetrahydro-1H-indene + L4: C12CCCC1=CCC=C2 + L4: 2.3.4.5-tetrahydro-1H-indene + L4: 2.3.4.7-tetrahydro-1H-indene + L4: 2.3.3a.4-tetrahydro-1H-indene + L4: 2.3.5.6-tetrahydro-1H-indene + L4: 2.6.7.7a-tetrahydro-1H-indene + L2: pental{a/e}ne + L3: octahydropentalene + L4: tricyclo[5.2.1.0(4.10)]decane + L4: tricyclo[5.2.1.0(4.8)]decane + L4: tricyclo[4.2.2.0(1.5)]decane + L4: tricyclo[5.3.0.0(4.10)]decane + L3: hexahydropentalene + L4: 1.2.3.3a.4.6a-hexahydropentalene + L4: 1.2.3.3a.4.5-hexahydropentalene + L3: tetrahydropentalene + L4: 1.3a.4.6a-tetrahydropentalene + L4: 1.3a.6.6a-tetrahydropentalene + L4: 1.2.6.6a-tetrahydropentalene + L4: C12CCC=C1CC=C2 + L2: sided3memberedring + L3: bicyclo-(1.1.0)-butane + L3: bicyclo-(2.1.0)-pentane + L3: bicyclo-(3.1.0)-hexane + L3: bicyclo-(4.1.0)-hept{a/e}ne + L4: bicyclo-(4.1.0)-heptane + L4: bicyclo-(4.1.0)-hept-2-ene + L5: 1.1a.3a.4.5.6.6a.6b-octahydrocyclopropa[e]indene + L3: bicyclo-(5.1.0)-octane + L3: bicyclo-(6.1.0)-nonane + L2: bicyclo(2.2.1)hepta-2.5-diene + L2: biphenylene L2: spiropentane - L2: Bicyclo[1.1.1]pentane - L2: bicyclo[2.1.0]pent-1(4)-ene - L2: Bicyclo[2.1.0]pent-2-ene - L2: bicyclo-(3.1.0)-hexane L2: bicyclo[2.1.1]hexane - L2: Bicyclo[2.2.0]hexane + L2: bicyclo[2.2.0]hexane + L2: bicyclo[1.1.1]pentane + L2: bicyclo[2.2.2]octane + L3: tricyclo[4.4.0.0(3.8)]decane L2: bicyclo[2.1.1]hex-2-ene + L2: methylidenebicyclo[2.2.1]heptane L2: bicyclo[2.2.0]hex-2-ene - L2: Bicyclo[2.2.0]hex-1(4)-ene - L2: bicyclo-(2.2.1)-heptane - L3: Exo-tricyclo[5.2.1.0(2.6)]decane - L3: Exo-tricyclo[5.2.1.0(2.6)]decene - L3: Exo-tricyclo[5.2.1.0(1,5)]decane - L3: tricyclo[5.2.1.0(3,8)]decane - L2: bicyclo-(4.1.0)-heptane - L2: bicyclo(2.2.1)hepta-2,5-diene - L2: norbornene - L2: bicyclo-(5.1.0)-octane - L2: bicyclo[2.2.2]octane - L3: tricyclo[4.4.0.0(3,8)]decane - L2: octahydropentalene - L3: tricyclo[5.2.1.0(4,10)]decane - L3: tricyclo[5.2.1.0(4,8)]decane - L3: tricyclo[4.2.2.0(1,5)]decane - L3: tricyclo[5.3.0.0(4,10)]decane - L2: 1,2,3,3a,4,6a-Hexahydropentalene - L2: 1,2,3,3a,4,5-hexahydropentalene - L2: 1,3a,4,6a-tetrahydropentalene - L2: 1,3a,6,6a-tetrahydropentalene - L2: 1,2,6,6a-tetrahydropentalene - L2: C12CCC=C1CC=C2 - L2: bicyclo-(6.1.0)-nonane - L2: cis-octahydro-1H-indene - L3: tricyclo[4.3.1.0(3,7)]decane - L3: tricyclo[4.3.1.0(3,8)]decane - L2: indane - L2: indene - L2: 2,3,3a,4,5,6-hexahydro-1H-indene - L2: C12CCCC1=CCC=C2 - L2: 2,4,5,6,7,7a-Hexahydro-1H-indene - L2: 2,3,3a,4,5,7a-hexahydro-1H-indene - L2: 2,3,3a,4,7,7a-Hexahydro-1H-indene - L2: 2,3,3a,7a-tetrahydro-1H-indene - L2: tricyclo[4.4.0.0(3,9)]decane - L2: anti-tricyclo[4.2.1.1(2,5)]decane - L2: biphenylene + L2: bicyclo[2.2.0]hex-1(4)-ene + L2: bicyclo[2.1.0]pent-1(4)-ene + L2: bicyclo[2.1.0]pent-2-ene + L2: tricyclo[4.4.0.0(3.9)]decane """ ) diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index d16070f8df..c208f95b94 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 0, label = "Radical", @@ -18,9 +16,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36,9 +31,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -54,9 +46,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -72,9 +61,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -98,9 +84,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -124,9 +107,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -145,9 +125,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -173,9 +150,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -202,9 +176,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -231,9 +202,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -260,9 +228,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -289,9 +254,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -315,9 +277,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -341,9 +300,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -369,9 +325,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -397,9 +350,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -423,9 +373,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -451,9 +398,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -477,9 +421,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -498,9 +439,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -524,9 +462,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -551,9 +486,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -578,9 +510,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -606,9 +535,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -634,9 +560,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -662,9 +585,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -690,9 +610,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -718,9 +635,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -746,9 +660,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -774,9 +685,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -802,9 +710,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -831,9 +736,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -860,9 +762,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -889,9 +788,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -918,9 +814,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -947,9 +840,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -976,9 +866,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1005,9 +892,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1034,9 +918,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1063,9 +944,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1092,9 +970,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1122,9 +997,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1152,9 +1024,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1182,9 +1051,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1212,9 +1078,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1242,9 +1105,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1272,9 +1132,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1302,9 +1159,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1332,9 +1186,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1362,9 +1213,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1392,9 +1240,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1422,9 +1267,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1452,9 +1294,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1482,9 +1321,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1512,9 +1348,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1542,9 +1375,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1572,9 +1402,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1602,9 +1429,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1632,9 +1456,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1662,9 +1483,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1692,9 +1510,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1723,9 +1538,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1754,9 +1566,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1785,9 +1594,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1816,9 +1622,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1847,9 +1650,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1878,9 +1678,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1909,9 +1706,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1941,9 +1735,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1973,9 +1764,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2005,9 +1793,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2037,9 +1822,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2070,9 +1852,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2096,9 +1875,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2122,9 +1898,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2149,9 +1922,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2177,9 +1947,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2206,9 +1973,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2232,9 +1996,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2258,9 +2019,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2286,9 +2044,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2312,9 +2067,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2340,9 +2092,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2361,9 +2110,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2387,9 +2133,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2413,9 +2156,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2440,9 +2180,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2467,9 +2204,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2495,9 +2229,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2523,9 +2254,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2551,9 +2279,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2579,9 +2304,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2608,9 +2330,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2637,9 +2356,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2666,9 +2382,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2695,9 +2408,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2725,9 +2435,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2755,9 +2462,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2785,9 +2489,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2811,9 +2512,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2837,9 +2535,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2864,9 +2559,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2892,9 +2584,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2918,9 +2607,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2941,9 +2627,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2969,9 +2652,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2997,9 +2677,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3018,9 +2695,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3045,9 +2719,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3067,9 +2738,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3089,9 +2757,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3119,9 +2784,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3149,9 +2811,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3179,9 +2838,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3209,9 +2865,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3231,9 +2884,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3259,9 +2909,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3288,9 +2935,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3317,9 +2961,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3344,9 +2985,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3372,9 +3010,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3400,9 +3035,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3421,9 +3053,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3448,9 +3077,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3470,9 +3096,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3497,9 +3120,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3519,9 +3139,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3547,9 +3164,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3576,9 +3190,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3600,9 +3211,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3627,9 +3235,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3655,9 +3260,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3683,9 +3285,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3704,9 +3303,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3731,9 +3327,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3753,9 +3346,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3780,9 +3370,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3802,9 +3389,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3830,9 +3414,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3859,9 +3440,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3888,9 +3466,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3915,9 +3490,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3943,9 +3515,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3971,9 +3540,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3992,9 +3558,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4020,9 +3583,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4041,9 +3601,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4062,14 +3619,11 @@ H298 = (95.34,'kcal/mol'), S298 = (1.18,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4088,9 +3642,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4109,14 +3660,11 @@ H298 = (92.87,'kcal/mol'), S298 = (1.91,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4135,14 +3683,11 @@ H298 = (83.48,'kcal/mol'), S298 = (-0.16,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4161,14 +3706,11 @@ H298 = (84.88,'kcal/mol'), S298 = (-0.98,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4188,14 +3730,11 @@ H298 = (81.92,'kcal/mol'), S298 = (0.66,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4215,14 +3754,11 @@ H298 = (71.51,'kcal/mol'), S298 = (-3.81,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4241,9 +3777,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4262,14 +3795,11 @@ H298 = (92.32,'kcal/mol'), S298 = (3.87,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4288,14 +3818,11 @@ H298 = (81.17,'kcal/mol'), S298 = (3.05,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4314,14 +3841,11 @@ H298 = (84.1,'kcal/mol'), S298 = (0.96,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4341,14 +3865,11 @@ H298 = (80.07,'kcal/mol'), S298 = (2.53,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4368,14 +3889,11 @@ H298 = (69.17,'kcal/mol'), S298 = (-1.97,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4394,9 +3912,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4415,14 +3930,11 @@ H298 = (90.16,'kcal/mol'), S298 = (1.31,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4441,9 +3953,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4462,14 +3971,11 @@ H298 = (89.98,'kcal/mol'), S298 = (5.5,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4488,9 +3994,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4509,9 +4012,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4531,9 +4031,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4553,9 +4050,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4574,9 +4068,65 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 300, + label = "CsJN", + group = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 N 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +""", + thermo = u'CCsJN', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 301, + label = "CCsJN", + group = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 N 0 {1,S} +3 C 0 {1,S} +4 H 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.2,-0.7,-1.4,-1.9,-2.8,-3.4,-4.5],'cal/(mol*K)'), + H298 = (92.1,'kcal/mol'), + S298 = (2.5,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 302, + label = "C2CsJN", + group = +""" +1 * C 1 {2,S} {3,S} {4,S} +2 N 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +""", + thermo = u'CCsJN', + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -4592,9 +4142,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4611,9 +4158,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4636,9 +4180,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4656,9 +4197,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4681,9 +4219,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4707,9 +4242,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4727,9 +4259,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4753,9 +4282,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4779,9 +4305,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4808,9 +4331,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4837,9 +4357,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4866,9 +4383,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4895,9 +4409,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4914,9 +4425,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4934,14 +4442,11 @@ H298 = (92.39,'kcal/mol'), S298 = (-0.14,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4959,9 +4464,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4979,14 +4481,11 @@ H298 = (91.94,'kcal/mol'), S298 = (0.65,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5004,14 +4503,11 @@ H298 = (77.87,'kcal/mol'), S298 = (0.48,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5029,9 +4525,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5054,9 +4547,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5080,9 +4570,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5105,9 +4592,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5130,9 +4614,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5151,14 +4632,11 @@ H298 = (104.6,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S 194 cyclobutadiene-C1 104.6 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", + shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5183,9 +4661,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5211,9 +4686,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5236,9 +4708,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5262,9 +4731,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5289,9 +4755,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5316,9 +4779,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5343,9 +4803,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5371,9 +4828,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5399,9 +4853,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5427,9 +4878,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5447,14 +4895,11 @@ H298 = (104.73,'kcal/mol'), S298 = (0.37,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5471,9 +4916,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5496,9 +4938,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5521,9 +4960,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5539,9 +4975,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5563,9 +4996,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5582,9 +5012,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5606,9 +5033,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5633,9 +5057,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5652,9 +5073,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5676,9 +5094,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5700,9 +5115,22 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 217, + label = "CbOJ", + group = +""" +1 * O 1 {2,S} +2 Cb 0 {1,S} +""", + thermo = u'RC=COJ', + shortDesc = u"""""", + longDesc = +u""" + +""", ) entry( @@ -5719,9 +5147,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5744,9 +5169,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5770,9 +5192,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5798,9 +5217,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5823,9 +5239,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5841,9 +5254,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5859,9 +5269,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5878,14 +5285,11 @@ H298 = (91.82,'kcal/mol'), S298 = (-4.62,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5902,9 +5306,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5921,14 +5322,11 @@ H298 = (86.98,'kcal/mol'), S298 = (-2.77,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5945,14 +5343,11 @@ H298 = (77.56,'kcal/mol'), S298 = (-4.6,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5969,14 +5364,11 @@ H298 = (81.36,'kcal/mol'), S298 = (-3.66,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5994,14 +5386,11 @@ H298 = (79.29,'kcal/mol'), S298 = (-1.79,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6019,14 +5408,11 @@ H298 = (80.07,'kcal/mol'), S298 = (-0.7,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6049,9 +5435,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6068,9 +5451,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6088,14 +5468,11 @@ H298 = (73.97,'kcal/mol'), S298 = (-2.53,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6113,14 +5490,11 @@ H298 = (71.05,'kcal/mol'), S298 = (-1.7,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6138,14 +5512,11 @@ H298 = (72.74,'kcal/mol'), S298 = (0.6,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2010""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6161,9 +5532,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6179,9 +5547,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6197,9 +5562,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6217,9 +5579,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6242,9 +5601,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6267,9 +5623,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6287,9 +5640,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6307,9 +5657,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6330,9 +5677,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6358,9 +5702,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6381,9 +5722,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6401,9 +5739,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6426,9 +5761,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6451,9 +5783,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6471,9 +5800,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6496,9 +5822,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6516,9 +5839,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6536,9 +5856,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6554,9 +5871,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6573,9 +5887,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6592,9 +5903,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6616,9 +5924,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6640,9 +5945,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6659,9 +5961,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6678,14 +5977,11 @@ H298 = (143.53,'kcal/mol'), S298 = (-6.23,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6702,14 +5998,11 @@ H298 = (238.75,'kcal/mol'), S298 = (-3.31,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6725,9 +6018,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6748,9 +6038,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6771,9 +6058,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6789,9 +6073,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6807,14 +6088,11 @@ H298 = (176.42,'kcal/mol'), S298 = (-12.02,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6822,7 +6100,7 @@ label = "RJ3", group = """ -1 * R 3 +1 * R 3Q """, thermo = u'CJ3', shortDesc = u"""""", @@ -6830,9 +6108,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6840,7 +6115,7 @@ label = "CJ3", group = """ -1 * C 3 +1 * C 3Q """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6853,9 +6128,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6863,7 +6135,7 @@ label = "SiJ3", group = """ -1 * Si 3 +1 * Si 3Q """, thermo = u'CJ3', shortDesc = u"""""", @@ -6871,9 +6143,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) tree( @@ -7047,6 +6316,9 @@ L7: CsJ-CdSsSs L7: CsJ-C=SSsSs L5: CsJ-SsSsSs + L5: CsJN + L5: CCsJN + L5: C2CsJN L4: CdsJ L5: CdsJO L6: HCdsJO @@ -7093,6 +6365,7 @@ L5: CdsOJ L6: RC=COJ L6: OJC=O + L5: CbOJ L4: OOJ L5: ROOJ L6: C(=O)OOJ diff --git a/input/thermo/groups/ring.py b/input/thermo/groups/ring.py index c7dbdff0ff..d07372e28d 100644 --- a/input/thermo/groups/ring.py +++ b/input/thermo/groups/ring.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 96, label = "Ring", @@ -26,9 +24,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -46,9 +41,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -71,9 +63,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -96,9 +85,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -121,9 +107,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -146,9 +129,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -171,9 +151,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -196,9 +173,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -221,9 +195,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -246,9 +217,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -271,9 +239,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -291,14 +256,11 @@ H298 = (17.82,'kcal/mol'), S298 = (28.57,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -316,14 +278,11 @@ H298 = (21.37,'kcal/mol'), S298 = (31.73,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -341,14 +300,11 @@ H298 = (33.01,'kcal/mol'), S298 = (34.89,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -366,14 +322,33 @@ H298 = (52.44,'kcal/mol'), S298 = (34.28,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", + longDesc = +u""" + +""", +) + +entry( + index = 92, + label = "Ethyleneimine", + group = +""" +1 * N3s 0 {2,S} {3,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {1,S} {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (27.7,'kcal/mol'), + S298 = (31.6,'cal/(mol*K)'), + ), + shortDesc = u"""Ethyleneimine ring BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -397,9 +372,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -423,9 +395,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -449,9 +418,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -475,9 +441,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -501,9 +464,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -528,9 +488,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -549,9 +506,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -575,9 +529,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -601,9 +552,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -627,9 +575,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -653,9 +598,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -679,9 +621,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -705,9 +644,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -731,9 +667,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -757,9 +690,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -778,14 +708,11 @@ H298 = (19.82,'kcal/mol'), S298 = (25.35,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -804,14 +731,11 @@ H298 = (23.45,'kcal/mol'), S298 = (24.44,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -830,14 +754,11 @@ H298 = (16.87,'kcal/mol'), S298 = (29.55,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -856,14 +777,11 @@ H298 = (30.77,'kcal/mol'), S298 = (29.05,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -882,14 +800,34 @@ H298 = (43.1,'kcal/mol'), S298 = (32.19,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", + longDesc = +u""" + +""", +) + +entry( + index = 93, + label = "Azetidine", + group = +""" +1 * N3s 0 {2,S} {4,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {1,S} {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (26.2,'kcal/mol'), + S298 = (29.3,'cal/(mol*K)'), + ), + shortDesc = u"""Azetidine ring BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -914,9 +852,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -941,9 +876,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -968,9 +900,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -996,9 +925,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1018,9 +944,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1045,9 +968,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1072,9 +992,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1099,9 +1016,30 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 152, + label = "Cyclopentatriene", + group = +""" +1 * Cd 0 {2,D} {5,S} +2 Cdd 0 {1,D} {3,D} +3 Cd 0 {2,D} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {1,S} {4,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-4.08,-4.69,-4.58,-4.25,-3.54,-3.08,-2.47],'cal/(mol*K)'), + H298 = (70.16,'kcal/mol'), + S298 = (36.76,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 isodesmic reaction approach allene + 2-butene = cyclopentatriene + 2 CH4, DHr = 220.8 kJ mol-1, exp data from NIST""", + longDesc = +u""" + +""", ) entry( @@ -1126,9 +1064,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1153,9 +1088,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1180,9 +1112,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1207,9 +1136,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1234,9 +1160,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1261,9 +1184,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1288,9 +1208,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1315,9 +1232,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1342,9 +1256,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1369,9 +1280,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1396,9 +1304,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1423,9 +1328,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1450,9 +1352,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1472,14 +1371,11 @@ H298 = (2.02,'kcal/mol'), S298 = (20.68,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1499,14 +1395,11 @@ H298 = (3.37,'kcal/mol'), S298 = (24.24,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1526,14 +1419,11 @@ H298 = (2.19,'kcal/mol'), S298 = (28.23,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1553,14 +1443,11 @@ H298 = (-17.22,'kcal/mol'), S298 = (23.78,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1580,14 +1467,11 @@ H298 = (23.29,'kcal/mol'), S298 = (23.78,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1607,14 +1491,11 @@ H298 = (0.48,'kcal/mol'), S298 = (22.84,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1634,14 +1515,11 @@ H298 = (9.12,'kcal/mol'), S298 = (22.01,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1661,14 +1539,11 @@ H298 = (4.4,'kcal/mol'), S298 = (24.39,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1688,14 +1563,11 @@ H298 = (10.72,'kcal/mol'), S298 = (26.56,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1715,14 +1587,35 @@ H298 = (17.23,'kcal/mol'), S298 = (30.31,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aäron Vandeputte 2009""", + shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", + longDesc = +u""" + +""", +) + +entry( + index = 94, + label = "Pyrrolidine", + group = +""" +1 * N3s 0 {2,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.17,-5.58,-4.8,-4,-2.87,-2.17,0],'cal/(mol*K)'), + H298 = (6.8,'kcal/mol'), + S298 = (26.7,'cal/(mol*K)'), + ), + shortDesc = u"""Pyrrolidine ring BENSON""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1748,9 +1641,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1776,9 +1666,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1804,9 +1691,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1832,9 +1716,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1861,9 +1742,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1884,9 +1762,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1907,9 +1782,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1935,9 +1807,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1963,9 +1832,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1991,9 +1857,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2019,9 +1882,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2047,9 +1907,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2075,9 +1932,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2103,9 +1957,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2131,9 +1982,31 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 95, + label = "Piperidine", + group = +""" +1 * N3s 0 {2,S} {6,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {1,S} {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.17,-5.58,-4.8,-4,-2.87,-2.17,0],'cal/(mol*K)'), + H298 = (6.8,'kcal/mol'), + S298 = (26.7,'cal/(mol*K)'), + ), + shortDesc = u"""Piperidine ring BENSON""", + longDesc = +u""" + +""", ) entry( @@ -2159,9 +2032,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2182,9 +2052,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2210,9 +2077,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2233,9 +2097,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2263,9 +2124,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2286,9 +2144,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2309,9 +2164,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2332,9 +2184,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2360,9 +2209,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2388,9 +2234,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2416,9 +2259,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2444,9 +2284,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2472,9 +2309,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2500,9 +2334,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2528,9 +2359,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2556,9 +2384,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2584,9 +2409,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2607,9 +2429,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2635,9 +2454,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2658,9 +2474,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2686,9 +2499,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2714,9 +2524,31 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], +) + +entry( + index = 153, + label = "six-inringthreedouble", + group = +""" +1 Cd 0 {2,D} {6,S} +2 * Cdd 0 {1,D} {3,D} +3 Cd 0 {2,D} {4,S} +4 {Cs,Os} 0 {3,S} {5,S} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {1,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-4.21,-4.32,-3.9,-3.46,-2.71,-2.25,-1.38],'cal/(mol*K)'), + H298 = (36.04,'kcal/mol'), + S298 = (26.47,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3 isodesmic reaction approach C1=CC=CCC=1 + 3 ethane + ethene = allene + 2 2-butene + propane""", + longDesc = +u""" + +""", ) entry( @@ -2742,9 +2574,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2765,9 +2594,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2784,18 +2610,15 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.3,-3.342,-3.034,-2.574,-1.976,-1.883,-0.24],'cal/(mol*K)'), - H298 = (-7.63,'kcal/mol'), - S298 = (22.5264,'cal/(mol*K)'), + Cpdata = ([-3.4,-3.4,-3.1,-2.6,-2,-1.9,-0.3],'cal/(mol*K)'), + H298 = (2.9,'kcal/mol'), + S298 = (25.3,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2822,9 +2645,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2845,9 +2665,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2864,18 +2681,15 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.46,-4.214,-4.306,-4.049,-3.424,-3.243,0.32],'cal/(mol*K)'), - H298 = (-10.77,'kcal/mol'), - S298 = (29.286,'cal/(mol*K)'), + Cpdata = ([-3.6,-4.3,-4.4,-4.1,-3.5,-3.3,0.3],'cal/(mol*K)'), + H298 = (3.3,'kcal/mol'), + S298 = (29.7,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2902,9 +2716,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2925,9 +2736,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2954,9 +2762,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2984,9 +2789,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3014,9 +2816,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3037,9 +2836,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3065,9 +2861,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3095,9 +2888,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3125,9 +2915,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3149,9 +2936,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3178,9 +2962,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3207,9 +2988,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3236,9 +3014,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3265,9 +3040,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3294,9 +3066,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3323,9 +3092,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3348,9 +3114,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3369,18 +3132,15 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-10.6,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (9.9,'kcal/mol'), - S298 = (16.5,'cal/(mol*K)'), + Cpdata = ([-8.8,-7.5,-5.9,-4.5,-2.3,-0.8,1.4],'cal/(mol*K)'), + H298 = (10.5,'kcal/mol'), + S298 = (16.63,'cal/(mol*K)'), ), - shortDesc = u"""Cyclooctane ring BENSON""", + shortDesc = u"""Updated AG Vandeputte (good agreement with BENSON correction but explicit for cyclooctane from CBS-QB3 isodesmic reaction and B3LYP/cbsb7 for S and cp, results in perfect agreement with calculations of Dorofeeva et al.)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3399,18 +3159,15 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-10.6,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6,'kcal/mol'), - S298 = (12,'cal/(mol*K)'), + Cpdata = ([-6.9,-5.8,-4.6,-3.4,-1.8,-0.7,1.2],'cal/(mol*K)'), + H298 = (6.8,'kcal/mol'), + S298 = (13.01,'cal/(mol*K)'), ), - shortDesc = u"""cis-Cyclooctene ring BENSON Cp 300K copied from cyclo-octane""", + shortDesc = u"""Updated AG Vandeputte (CBS-QB3 isodesmic reaction and B3LYP/cbsb7 for S and cp)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3429,18 +3186,15 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + Cpdata = ([-4.9,-4.3,-3.3,-2.5,-1.3,-0.5,1],'cal/(mol*K)'), H298 = (8.9,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + S298 = (13.89,'cal/(mol*K)'), ), - shortDesc = u"""1,3,5-Cyclooctatriene ring BENSON""", + shortDesc = u"""1,3,5-Cyclooctatriene ring BENSON, S and cp from 1,4-cyclooctadiene""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3459,18 +3213,15 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + Cpdata = ([-4.9,-4.3,-3.3,-2.5,-1.3,-0.5,1],'cal/(mol*K)'), H298 = (17.1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + S298 = (13.89,'cal/(mol*K)'), ), - shortDesc = u"""Cyclooctatetraene ring BENSON""", + shortDesc = u"""Cyclooctatetraene ring BENSON, S and cp from 1,4-cyclooctadiene""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3498,9 +3249,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3517,20 +3265,12 @@ 7 Cs 0 {6,S} {8,S} 8 Cs 0 {1,S} {7,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-10.6,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6.1,'kcal/mol'), - S298 = (12,'cal/(mol*K)'), - ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclooctane""", + thermo = u'1,4-cyclooctadiene', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3549,18 +3289,15 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-10.6,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6.1,'kcal/mol'), - S298 = (12,'cal/(mol*K)'), + Cpdata = ([-4.9,-4.3,-3.3,-2.5,-1.3,-0.5,1],'cal/(mol*K)'), + H298 = (8.2,'kcal/mol'), + S298 = (13.89,'cal/(mol*K)'), ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclooctane""", + shortDesc = u"""Updated AG Vandeputte (CBS-QB3 isodesmic reaction and B3LYP/cbsb7 for S and cp)""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3577,20 +3314,12 @@ 7 Cs 0 {6,S} {8,S} 8 Cs 0 {1,S} {7,S} """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-10.6,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6.1,'kcal/mol'), - S298 = (12,'cal/(mol*K)'), - ), - shortDesc = u"""Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclooctane""", + thermo = u'1,4-cyclooctadiene', + shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3614,9 +3343,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3645,9 +3371,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3676,9 +3399,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3703,9 +3423,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3735,9 +3452,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3767,115 +3481,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 92, - label = "Ethyleneimine", - group = -""" -1 * N3s 0 {2,S} {3,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {1,S} {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (27.7,'kcal/mol'), - S298 = (31.6,'cal/(mol*K)'), - ), - shortDesc = u"""Ethyleneimine ring BENSON""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser "), - ], -) - -entry( - index = 93, - label = "Azetidine", - group = -""" -1 * N3s 0 {2,S} {4,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {1,S} {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (26.2,'kcal/mol'), - S298 = (29.3,'cal/(mol*K)'), - ), - shortDesc = u"""Azetidine ring BENSON""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser "), - ], -) - -entry( - index = 94, - label = "Pyrrolidine", - group = -""" -1 * N3s 0 {2,S} {5,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.17,-5.58,-4.80,-4.00,-2.87,-2.17,0],'cal/(mol*K)'), - H298 = (6.8,'kcal/mol'), - S298 = (26.7,'cal/(mol*K)'), - ), - shortDesc = u"""Pyrrolidine ring BENSON""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser "), - ], -) - -entry( - index = 95, - label = "Piperidine", - group = -""" -1 * N3s 0 {2,S} {6,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {1,S} {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-6.17,-5.58,-4.80,-4.00,-2.87,-2.17,0],'cal/(mol*K)'), - H298 = (6.8,'kcal/mol'), - S298 = (26.7,'cal/(mol*K)'), - ), - shortDesc = u"""Piperidine ring BENSON""", - longDesc = -u""" - -""", - history = [ - ("Added by Beat Buesser "), - ], ) tree( @@ -3895,13 +3500,13 @@ L3: dithiirane L3: trithiirane L3: thiirene + L3: Ethyleneimine L3: Methylene_cyclopropane L3: cyclopropanone L3: methylenecyclopropene L3: methylenecyclopropanone L3: methyleneoxirane L3: 12Methylenecyclopropane - L3: Ethyleneimine L2: FourMember L3: Cyclobutane L3: Cyclobutene @@ -3916,15 +3521,16 @@ L3: 1,3-dithietane L3: trithietane L3: tetrathietane + L3: Azetidine L3: 4-Methylene-2-oxetanone L3: methylenecyclobutane L3: 2methyleneoxetane L3: 12methylenecyclobutane - L3: Azetidine L2: FiveMember L3: Cyclopentane L3: Cyclopentene L3: Cyclopentadiene + L3: Cyclopentatriene L3: Tetrahydrofuran L3: 2,3-Dihydrofuran L3: 1,3-Dioxolane @@ -3948,12 +3554,12 @@ L3: 1,2,4-trithiolane L3: tetrathiolane L3: pentathiolane + L3: Pyrrolidine L3: methylenecyclopentane L3: Fulvene L3: 3-Methylenecyclopentene L3: 4-Methylenecyclopentene L3: 12methylenecyclopentane - L3: Pyrrolidine L2: SixMember L3: sixnosidedouble L4: Cyclohexane @@ -3987,6 +3593,7 @@ L3: six-inringtwodouble-14 L4: 1,4-Cyclohexadiene L4: 14dioxin + L3: six-inringthreedouble L3: six-inringtwodouble-12 L3: six-oneside-twoindoubles-25 L4: 25cyclohexadienone diff --git a/input/thermo/libraries/CBS_QB3_1dHR.py b/input/thermo/libraries/CBS_QB3_1dHR.py index 8110a55691..66fbad802d 100644 --- a/input/thermo/libraries/CBS_QB3_1dHR.py +++ b/input/thermo/libraries/CBS_QB3_1dHR.py @@ -6,28 +6,26 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "sBuOH", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -40,9 +38,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -50,20 +45,20 @@ label = "CH2CH[OH]C2H5", molecule = """ -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -76,9 +71,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86,20 +78,20 @@ label = "CH3C[OH]C2H5", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {3,S} {5,S} +5 O 0 2 {4,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -112,9 +104,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -122,20 +111,20 @@ label = "CH3CH[O]C2H5", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 1 {2,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -148,9 +137,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -158,20 +144,20 @@ label = "CH3CH[OH]CHCH3", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 1 {2,S} {4,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {2,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -184,9 +170,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -194,20 +177,20 @@ label = "CH3CH[OH]CH2CH2", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 1 {3,S} {12,S} {13,S} -5 O 0 {2,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -220,9 +203,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -230,17 +210,17 @@ label = "HOCHC2H5", molecule = """ -1 O 0 {2,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -253,9 +233,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -263,14 +240,14 @@ label = "HOCHCH3", molecule = """ -1 O 0 {2,S} {4,S} -2 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 O 0 2 {2,S} {4,S} +2 C 1 0 {1,S} {3,S} {5,S} +3 C 0 0 {2,S} {6,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -283,9 +260,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -293,17 +267,17 @@ label = "CH3CH[OH]CH2", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 1 {2,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -316,9 +290,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -326,21 +297,21 @@ label = "tBuOH", molecule = """ -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -353,9 +324,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -363,20 +331,20 @@ label = "OC[CH3]3", molecule = """ -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -389,9 +357,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -399,20 +364,20 @@ label = "HOC[CH2][CH3]2", molecule = """ -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -425,9 +390,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -435,19 +397,19 @@ label = "tC4H9", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {11,S} {12,S} {13,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 0 0 {1,S} {11,S} {12,S} {13,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -460,9 +422,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -470,17 +429,17 @@ label = "HOC[CH3]2", molecule = """ -1 O 0 {2,S} {5,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -493,9 +452,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -503,15 +459,15 @@ label = "C3H5OJ(17)", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,D} +3 C 0 0 {2,D} {4,S} {8,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -524,9 +480,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -534,18 +487,18 @@ label = "C4H7O_1_2", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {5,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 1 0 {1,S} {3,S} {9,S} +3 C 0 0 {2,S} {4,D} {10,S} +4 C 0 0 {3,D} {5,S} {11,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -558,9 +511,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -568,18 +518,18 @@ label = "C4H7O-13", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 1 {2,S} {4,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -592,9 +542,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -602,18 +549,18 @@ label = "C4H7OJ(13)", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 C 0 0 {1,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -626,9 +573,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -636,16 +580,16 @@ label = "CH2CHCCHOH", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {5,S} {9,S} -5 O 0 {4,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {6,S} +2 C 0 0 {4,D} {5,S} {9,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {1,S} {2,D} +5 O 0 2 {2,S} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -658,9 +602,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -668,16 +609,16 @@ label = "CH3CHCHCO", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 1 0 {3,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -690,9 +631,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -700,15 +638,15 @@ label = "CHCCHCHOH", molecule = """ -1 C 0 {2,T} {6,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {5,S} {8,S} -5 O 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {5,S} +1 C 0 0 {2,T} {6,S} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,D} {7,S} +4 C 0 0 {3,D} {5,S} {8,S} +5 O 0 2 {4,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} +9 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -721,9 +659,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -731,16 +666,16 @@ label = "iC4H5OJ(14)", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {5,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 C 0 {2,S} {8,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -753,9 +688,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -763,16 +695,16 @@ label = "iC4H5OJ(15)", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {5,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 C 1 {2,S} {9,S} {10,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 C 1 0 {1,S} {9,S} {10,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -785,9 +717,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -795,18 +724,18 @@ label = "iC4H7OJ(17)", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {5,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 C 1 {2,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 1 0 {2,S} {10,S} {11,S} +5 O 0 2 {1,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -819,9 +748,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -829,18 +755,18 @@ label = "iC4H7OJ(48)", molecule = """ -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 C 0 0 {1,S} {9,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {4,D} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -853,9 +779,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -863,18 +786,18 @@ label = "iC4H7OJ(51)", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -887,9 +810,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -897,15 +817,15 @@ label = "tSPC(1286)", molecule = """ -1 O 0 {2,S} {6,S} -2 O 1 {1,S} -3 O 0 {6,D} -4 C 0 {5,D} {7,S} {8,S} -5 C 0 {4,D} {6,S} {9,S} -6 C 0 {1,S} {3,D} {5,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {5,S} +1 O 0 2 {2,S} {6,S} +2 O 1 2 {1,S} +3 O 0 2 {6,D} +4 C 0 0 {5,D} {8,S} {9,S} +5 C 0 0 {4,D} {6,S} {7,S} +6 C 0 0 {1,S} {3,D} {5,S} +7 H 0 0 {5,S} +8 H 0 0 {4,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -918,9 +838,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -928,14 +845,14 @@ label = "tSPC(1553)", molecule = """ -1 O 1 {5,S} -2 O 0 {5,D} -3 C 0 {4,D} {6,S} {7,S} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {1,S} {2,D} {4,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} +1 O 1 2 {5,S} +2 O 0 2 {5,D} +3 C 0 0 {4,D} {7,S} {8,S} +4 C 0 0 {3,D} {5,S} {6,S} +5 C 0 0 {1,S} {2,D} {4,S} +6 H 0 0 {4,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -948,9 +865,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -958,17 +872,17 @@ label = "tSPC(343)", molecule = """ -1 O 1 {6,S} -2 O 0 {5,D} -3 C 0 {4,D} {7,S} {8,S} -4 C 0 {3,D} {5,S} {6,S} -5 C 0 {2,D} {4,S} {9,S} -6 C 0 {1,S} {4,S} {10,S} {11,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {5,S} -10 H 0 {6,S} -11 H 0 {6,S} +1 O 1 2 {6,S} +2 O 0 2 {5,D} +3 C 0 0 {4,D} {7,S} {8,S} +4 C 0 0 {3,D} {5,S} {6,S} +5 C 0 0 {2,D} {4,S} {9,S} +6 C 0 0 {1,S} {4,S} {10,S} {11,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {5,S} +10 H 0 0 {6,S} +11 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -981,9 +895,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -991,21 +902,21 @@ label = "nC4H10O", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1018,9 +929,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1028,20 +936,20 @@ label = "C4H9O-1", molecule = """ -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 O 0 2 {3,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1054,9 +962,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1064,20 +969,20 @@ label = "C4H9O-2", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 O 0 2 {2,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1090,9 +995,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1100,20 +1002,20 @@ label = "C4H9O-3", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {11,S} {12,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 C 1 0 {1,S} {2,S} {13,S} +5 O 0 2 {2,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1126,9 +1028,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1136,20 +1035,20 @@ label = "C4H9O-4", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 1 {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {2,S} {5,S} {13,S} +5 O 0 2 {4,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1162,9 +1061,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1172,20 +1068,20 @@ label = "C4H9O-5", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {9,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {4,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1198,9 +1094,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1208,21 +1101,21 @@ label = "iBuOH", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1235,9 +1128,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1245,20 +1135,20 @@ label = "C4H9Oi1", molecule = """ -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 O 0 2 {2,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1271,9 +1161,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1281,20 +1168,20 @@ label = "C4H9Oi2", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 O 0 2 {1,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1307,9 +1194,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1317,20 +1201,20 @@ label = "C4H9Oi3", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {5,S} {13,S} +5 O 0 2 {4,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1343,9 +1227,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1353,20 +1234,20 @@ label = "C4H9Oi4", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1379,9 +1260,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1389,18 +1267,18 @@ label = "C4H7OJ(9)", molecule = """ -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {5,S} {11,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {5,S} {11,S} +4 C 1 0 {1,S} {9,S} {10,S} +5 O 0 2 {3,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1413,9 +1291,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1423,24 +1298,24 @@ label = "fulvalene", molecule = """ -1 C 0 {2,S} {5,S} {6,D} -2 C 0 {1,S} {3,D} {11,S} -3 C 0 {2,D} {4,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 C 0 {1,S} {4,D} {14,S} -6 C 0 {1,D} {7,S} {10,S} -7 C 0 {6,S} {8,D} {15,S} -8 C 0 {7,D} {9,S} {16,S} -9 C 0 {8,S} {10,D} {17,S} -10 C 0 {6,S} {9,D} {18,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {9,S} -18 H 0 {10,S} +1 C 0 0 {2,S} {5,S} {6,D} +2 C 0 0 {1,S} {3,D} {11,S} +3 C 0 0 {2,D} {4,S} {12,S} +4 C 0 0 {3,S} {5,D} {13,S} +5 C 0 0 {1,S} {4,D} {14,S} +6 C 0 0 {1,D} {7,S} {10,S} +7 C 0 0 {6,S} {8,D} {15,S} +8 C 0 0 {7,D} {9,S} {16,S} +9 C 0 0 {8,S} {10,D} {17,S} +10 C 0 0 {6,S} {9,D} {18,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {7,S} +16 H 0 0 {8,S} +17 H 0 0 {9,S} +18 H 0 0 {10,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1453,9 +1328,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1463,25 +1335,25 @@ label = "C5H4C5H5", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {11,S} -3 C 0 {2,D} {4,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 C 0 {1,S} {4,D} {14,S} -6 C 0 {1,S} {7,S} {10,S} {15,S} -7 C 0 {6,S} {8,D} {16,S} -8 C 0 {7,D} {9,S} {17,S} -9 C 0 {8,S} {10,D} {18,S} -10 C 0 {6,S} {9,D} {19,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {8,S} -18 H 0 {9,S} -19 H 0 {10,S} +1 C 1 0 {2,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {11,S} +3 C 0 0 {2,D} {4,S} {12,S} +4 C 0 0 {3,S} {5,D} {13,S} +5 C 0 0 {1,S} {4,D} {14,S} +6 C 0 0 {1,S} {7,S} {10,S} {15,S} +7 C 0 0 {6,S} {8,D} {16,S} +8 C 0 0 {7,D} {9,S} {17,S} +9 C 0 0 {8,S} {10,D} {18,S} +10 C 0 0 {6,S} {9,D} {19,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {7,S} +17 H 0 0 {8,S} +18 H 0 0 {9,S} +19 H 0 0 {10,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1494,8 +1366,5 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/thermo/libraries/CH.py b/input/thermo/libraries/CH.py index 9386b241e4..fbf0062f7a 100644 --- a/input/thermo/libraries/CH.py +++ b/input/thermo/libraries/CH.py @@ -9,18 +9,16 @@ Table 38. Enthalpy of Formation of Gas - Organic Compounds Table 46. Entropy of Gas - Organic Compounds """ -recommended = False - entry( index = 1, label = "CH4", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -33,9 +31,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -43,10 +38,10 @@ label = "C2H2", molecule = """ -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -59,9 +54,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -69,12 +61,12 @@ label = "C2H4", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -87,9 +79,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -97,14 +86,14 @@ label = "C2H6", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -117,9 +106,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -127,13 +113,13 @@ label = "C3H4a", molecule = """ -1 C 0 {2,S} {3,T} -2 H 0 {1,S} -3 C 0 {1,T} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -146,9 +132,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -156,13 +139,13 @@ label = "C3H4b", molecule = """ -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 C 0 {4,D} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -175,9 +158,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -185,15 +165,15 @@ label = "C3H6a", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 C 0 {1,S} {4,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 C 0 0 {1,S} {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -206,9 +186,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -216,15 +193,15 @@ label = "C3H6b", molecule = """ -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -237,9 +214,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -247,17 +221,17 @@ label = "C3H8", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 C 0 0 {5,S} {9,S} {10,S} {11,S} +9 H 0 0 {8,S} +10 H 0 0 {8,S} +11 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -270,9 +244,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -280,12 +251,12 @@ label = "C4H2", molecule = """ -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {5,S} -3 C 0 {1,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {2,S} -6 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {5,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {6,S} +5 H 0 0 {2,S} +6 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -298,9 +269,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -308,14 +276,14 @@ label = "C4H4", molecule = """ -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 0 {1,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -328,9 +296,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -338,16 +303,16 @@ label = "C4H6a", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {1,S} {3,D} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -360,9 +325,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -370,16 +332,16 @@ label = "C4H6b", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -392,9 +354,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -402,16 +361,16 @@ label = "C4H6c", molecule = """ -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {4,T} -4 C 0 {3,T} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -424,9 +383,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -434,16 +390,16 @@ label = "C4H6d", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -456,9 +412,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -466,16 +419,16 @@ label = "C4H6e", molecule = """ -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 0 {1,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -488,9 +441,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -498,18 +448,18 @@ label = "C4H8a", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {2,S} {3,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 C 0 0 {1,S} {2,S} {8,S} {9,S} +4 C 0 0 {1,S} {10,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -522,9 +472,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -532,18 +479,18 @@ label = "C4H8b", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {1,S} {3,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 C 0 0 {1,S} {3,S} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -556,9 +503,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -566,18 +510,18 @@ label = "C4H8c", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -590,9 +534,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -600,18 +541,18 @@ label = "C4H8d", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -624,9 +565,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -634,18 +572,18 @@ label = "C4H8g", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -658,9 +596,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -668,20 +603,20 @@ label = "C4H10a", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -694,9 +629,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -704,20 +636,20 @@ label = "C4H10b", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -730,9 +662,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -740,17 +669,17 @@ label = "C5H6a", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {1,S} {5,D} {9,S} +4 C 0 0 {2,D} {5,S} {10,S} +5 C 0 0 {3,D} {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -763,9 +692,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -773,17 +699,17 @@ label = "C5H6b", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {9,S} {10,S} -4 C 0 {2,S} {5,T} -5 C 0 {4,T} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {5,T} +5 C 0 0 {4,T} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -796,9 +722,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -806,17 +729,17 @@ label = "C5H6c", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {4,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,D} {5,S} {9,S} +3 C 0 0 {2,D} {10,S} {11,S} +4 C 0 0 {1,S} {5,T} +5 C 0 0 {2,S} {4,T} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -829,9 +752,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -839,17 +759,17 @@ label = "C5H6d", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {1,S} {5,T} +5 C 0 0 {4,T} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -862,9 +782,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -872,17 +789,17 @@ label = "C5H6e", molecule = """ -1 C 0 {2,T} {6,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {5,S} {8,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,D} {9,S} +3 C 0 0 {2,D} {4,S} {10,S} +4 C 0 0 {3,S} {5,T} +5 C 0 0 {4,T} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -895,9 +812,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -905,19 +819,19 @@ label = "C5H8a", molecule = """ -1 C 0 {2,S} {3,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {1,S} {2,S} {8,S} {9,S} -4 C 0 {2,S} {5,S} {10,S} {11,S} -5 C 0 {2,S} {4,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 C 0 0 {1,S} {2,S} {8,S} {9,S} +4 C 0 0 {1,S} {5,S} {10,S} {11,S} +5 C 0 0 {1,S} {4,S} {12,S} {13,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -930,9 +844,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -940,19 +851,19 @@ label = "C5H8b", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {1,S} {4,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,S} {11,S} +4 C 0 0 {3,S} {5,D} {12,S} +5 C 0 0 {2,S} {4,D} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -965,9 +876,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -975,19 +883,19 @@ label = "C5H8c", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 C 0 {3,D} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {4,D} +3 C 0 0 {2,S} {5,D} {9,S} +4 C 0 0 {2,D} {12,S} {13,S} +5 C 0 0 {3,D} {10,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1000,9 +908,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1010,19 +915,19 @@ label = "C5H8d", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {5,S} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {9,S} {10,S} -5 C 0 {2,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {2,S} {5,D} +4 C 0 0 {5,D} {12,S} {13,S} +5 C 0 0 {3,D} {4,D} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1035,9 +940,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1045,19 +947,19 @@ label = "C5H8e", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,D} {11,S} +4 C 0 0 {5,D} {12,S} {13,S} +5 C 0 0 {3,D} {4,D} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1070,9 +972,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1080,11 +979,11 @@ label = "C5H8g", molecule = """ -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} {5,S} -5 C 0 {4,S} +1 C 0 2 {2,D} +2 C 0 1 {1,D} {3,S} +3 C 0 1 {2,S} {4,D} +4 C 0 1 {3,D} {5,S} +5 C 0 3 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1097,9 +996,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1107,19 +1003,19 @@ label = "C5H8h", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 C 0 {4,D} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {1,S} {5,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 C 0 0 {3,D} {12,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1132,9 +1028,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1142,19 +1035,19 @@ label = "C5H8i", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {5,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {5,D} {12,S} +4 C 0 0 {2,S} {5,D} {13,S} +5 C 0 0 {3,D} {4,D} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1167,9 +1060,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1177,19 +1067,19 @@ label = "C5H8j", molecule = """ -1 C 0 {2,T} {6,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {5,T} +5 C 0 0 {4,T} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1202,9 +1092,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1212,19 +1099,19 @@ label = "C5H8k", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {5,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {5,T} +5 C 0 0 {3,S} {4,T} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1237,9 +1124,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1247,19 +1131,19 @@ label = "C5H8l", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {10,S} -5 C 0 {2,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {5,T} +5 C 0 0 {4,T} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1272,9 +1156,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1282,21 +1163,21 @@ label = "C5H10a", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {2,S} {3,S} {11,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 C 0 0 {1,S} {2,S} {8,S} {9,S} +4 C 0 0 {1,S} {10,S} {11,S} {12,S} +5 C 0 0 {1,S} {13,S} {14,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1309,9 +1190,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1319,21 +1197,21 @@ label = "C5H10c", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {4,S} {5,S} {10,S} -4 C 0 {1,S} {3,S} {11,S} {12,S} -5 C 0 {3,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {3,S} {5,S} {7,S} +3 C 0 0 {1,S} {2,S} {8,S} {9,S} +4 C 0 0 {1,S} {10,S} {11,S} {12,S} +5 C 0 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1346,9 +1224,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1356,21 +1231,21 @@ label = "C5H10d", molecule = """ -1 C 0 {2,S} {3,S} {6,S} {7,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {3,S} {4,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,S} {12,S} +4 C 0 0 {1,S} {5,S} {7,S} {8,S} +5 C 0 0 {4,S} {13,S} {14,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} +8 H 0 0 {4,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1383,9 +1258,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1393,21 +1265,21 @@ label = "C5H10e", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {2,S} {4,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {11,S} {12,S} +4 C 0 0 {2,S} {3,S} {9,S} {10,S} +5 C 0 0 {1,S} {13,S} {14,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1420,9 +1292,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1430,21 +1299,21 @@ label = "C5H10f", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {1,S} {4,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 C 0 0 {3,S} {5,S} {12,S} {13,S} +5 C 0 0 {1,S} {4,S} {14,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1457,9 +1326,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1467,21 +1333,21 @@ label = "C5H10g", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {5,D} {13,S} +5 C 0 0 {4,D} {14,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1494,9 +1360,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1504,21 +1367,21 @@ label = "C5H10j", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {5,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {5,D} {15,S} +5 C 0 0 {3,S} {4,D} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} +15 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1531,9 +1394,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1541,21 +1401,21 @@ label = "C5H10k", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {9,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {5,D} +5 C 0 0 {4,D} {14,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1568,9 +1428,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1578,21 +1435,21 @@ label = "C5H10l", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {11,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {5,D} {13,S} +5 C 0 0 {4,D} {14,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1605,9 +1462,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1615,21 +1469,21 @@ label = "C5H10m", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,D} {5,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {4,S} {6,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {5,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {2,S} {5,D} +5 C 0 0 {3,S} {4,D} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1642,9 +1496,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1652,23 +1503,23 @@ label = "C5H12a", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1681,9 +1532,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1691,23 +1539,23 @@ label = "C5H12b", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 C 0 {3,S} {15,S} {16,S} {17,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {2,S} {9,S} {10,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1720,9 +1568,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1730,23 +1575,23 @@ label = "C5H12c", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 C 0 {2,S} {15,S} {16,S} {17,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1759,9 +1604,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1769,18 +1611,18 @@ label = "C6H6", molecule = """ -1 C 0 {2,B} {6,B} {7,S} -2 C 0 {1,B} {3,B} {8,S} -3 C 0 {2,B} {4,B} {9,S} -4 C 0 {3,B} {5,B} {10,S} -5 C 0 {4,B} {6,B} {11,S} -6 C 0 {1,B} {5,B} {12,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} +1 C 0 0 {2,B} {6,B} {7,S} +2 C 0 0 {1,B} {3,B} {8,S} +3 C 0 0 {2,B} {4,B} {9,S} +4 C 0 0 {3,B} {5,B} {10,S} +5 C 0 0 {4,B} {6,B} {11,S} +6 C 0 0 {1,B} {5,B} {12,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1793,9 +1635,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1803,20 +1642,20 @@ label = "C6H8a", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 C 0 {3,D} {5,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {1,S} {5,S} {13,S} {14,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {5,D} {11,S} +4 C 0 0 {1,S} {6,D} {12,S} +5 C 0 0 {3,D} {6,S} {13,S} +6 C 0 0 {4,D} {5,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1829,9 +1668,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1839,20 +1675,20 @@ label = "C6H8b", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 C 0 {4,D} {6,S} {12,S} -6 C 0 {2,S} {5,S} {13,S} {14,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {2,S} {5,D} +4 C 0 0 {1,S} {6,D} {12,S} +5 C 0 0 {3,D} {6,S} {13,S} +6 C 0 0 {4,D} {5,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1865,9 +1701,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1875,20 +1708,20 @@ label = "C6H8c", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 C 0 {4,D} {6,S} {12,S} -6 C 0 {1,S} {5,S} {13,S} {14,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {3,S} {6,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,D} {11,S} +4 C 0 0 {1,S} {3,D} {12,S} +5 C 0 0 {1,S} {6,D} {13,S} +6 C 0 0 {2,S} {5,D} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1901,9 +1734,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1911,22 +1741,22 @@ label = "C6H10a", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {2,S} {5,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {11,S} {12,S} +3 C 0 0 {1,S} {6,S} {9,S} {10,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {4,S} {6,D} +6 C 0 0 {3,S} {5,D} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1939,9 +1769,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1949,22 +1776,22 @@ label = "C6H10b", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,D} {15,S} -6 C 0 {2,S} {5,D} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {6,D} {16,S} +6 C 0 0 {3,S} {5,D} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1977,9 +1804,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1987,22 +1811,22 @@ label = "C6H10c", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 C 0 {4,D} {6,S} {14,S} -6 C 0 {2,S} {5,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {6,D} {15,S} +6 C 0 0 {3,S} {5,D} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2015,9 +1839,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2025,22 +1846,22 @@ label = "C6H10d", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {1,S} {5,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {5,S} {13,S} {14,S} +5 C 0 0 {4,S} {6,D} {15,S} +6 C 0 0 {3,S} {5,D} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2053,9 +1874,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2063,22 +1881,22 @@ label = "C6H10e", molecule = """ -1 C 0 {2,D} {7,S} {8,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {2,S} {6,D} {14,S} +5 C 0 0 {6,D} {15,S} {16,S} +6 C 0 0 {4,D} {5,D} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2091,9 +1909,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2101,22 +1916,22 @@ label = "C6H10f", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {4,D} {12,S} -4 C 0 {3,D} {5,S} {13,S} -5 C 0 {4,S} {6,D} {14,S} -6 C 0 {5,D} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {4,D} {12,S} +4 C 0 0 {3,D} {5,S} {13,S} +5 C 0 0 {4,S} {6,D} {14,S} +6 C 0 0 {5,D} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2129,9 +1944,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2139,22 +1951,22 @@ label = "C6H10h", molecule = """ -1 C 0 {2,D} {7,S} {8,S} -2 C 0 {1,D} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 C 0 {4,D} {6,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {4,D} {13,S} +4 C 0 0 {2,S} {3,D} {14,S} +5 C 0 0 {1,S} {6,D} {12,S} +6 C 0 0 {5,D} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {5,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2167,9 +1979,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2177,22 +1986,22 @@ label = "C6H10k", molecule = """ -1 C 0 {2,D} {7,S} {8,S} -2 C 0 {1,D} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,D} {14,S} -6 C 0 {5,D} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,D} {11,S} +4 C 0 0 {2,S} {6,D} {12,S} +5 C 0 0 {3,D} {13,S} {14,S} +6 C 0 0 {4,D} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2205,9 +2014,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2215,22 +2021,22 @@ label = "C6H10l", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {10,S} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {5,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {5,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {6,D} {16,S} +5 C 0 0 {3,S} {6,D} {15,S} +6 C 0 0 {4,D} {5,D} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {5,S} +16 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2243,9 +2049,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2253,22 +2056,22 @@ label = "C6H10p", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {10,S} -3 C 0 {2,D} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 C 0 {4,D} {6,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {3,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {10,S} {11,S} {12,S} +3 C 0 0 {1,S} {5,D} {13,S} +4 C 0 0 {2,S} {6,D} {14,S} +5 C 0 0 {3,D} {6,S} {15,S} +6 C 0 0 {4,D} {5,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2281,9 +2084,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2291,22 +2091,22 @@ label = "C6H10q", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {5,S} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {10,S} {11,S} -5 C 0 {2,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {3,S} {6,D} +5 C 0 0 {6,D} {15,S} {16,S} +6 C 0 0 {4,D} {5,D} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2319,9 +2119,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2329,22 +2126,22 @@ label = "C6H10r", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {5,D} -5 C 0 {4,D} {12,S} {13,S} -6 C 0 {2,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {6,D} {14,S} +5 C 0 0 {6,D} {15,S} {16,S} +6 C 0 0 {4,D} {5,D} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2357,9 +2154,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2367,22 +2161,22 @@ label = "C6H10s", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,D} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {11,S} {12,S} -5 C 0 {2,D} {6,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {3,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {10,S} {11,S} {12,S} +3 C 0 0 {1,S} {4,D} {5,S} +4 C 0 0 {2,S} {3,D} {13,S} +5 C 0 0 {3,S} {6,D} {14,S} +6 C 0 0 {5,D} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2395,9 +2189,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2405,22 +2196,22 @@ label = "C6H10t", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 C 0 {4,D} {6,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {3,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {10,S} {11,S} {12,S} +3 C 0 0 {1,S} {5,S} {6,D} +4 C 0 0 {2,S} {5,D} {13,S} +5 C 0 0 {3,S} {4,D} {14,S} +6 C 0 0 {3,D} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2433,9 +2224,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2443,22 +2231,22 @@ label = "C6H10x", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 C 0 {4,D} {12,S} {13,S} -6 C 0 {2,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {3,S} {7,S} {8,S} {9,S} +2 C 0 0 {3,S} {10,S} {11,S} {12,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {5,S} {13,S} +5 C 0 0 {4,S} {6,D} {14,S} +6 C 0 0 {5,D} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2471,9 +2259,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2481,22 +2266,22 @@ label = "C6H10y", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {10,S} {11,S} -4 C 0 {2,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,D} {14,S} -6 C 0 {5,D} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {2,S} {5,D} +4 C 0 0 {1,S} {6,D} {12,S} +5 C 0 0 {3,D} {13,S} {14,S} +6 C 0 0 {4,D} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2509,9 +2294,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2519,22 +2301,22 @@ label = "C6H10z", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {12,S} {13,S} -5 C 0 {2,S} {6,D} {14,S} -6 C 0 {5,D} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,D} {11,S} +4 C 0 0 {1,S} {6,D} {12,S} +5 C 0 0 {3,D} {13,S} {14,S} +6 C 0 0 {4,D} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2547,9 +2329,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2557,22 +2336,22 @@ label = "C6H10aa", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,D} {5,D} -5 C 0 {4,D} {6,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {4,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {10,S} {11,S} {12,S} +3 C 0 0 {5,S} {13,S} {14,S} {15,S} +4 C 0 0 {1,S} {2,S} {6,D} +5 C 0 0 {3,S} {6,D} {16,S} +6 C 0 0 {4,D} {5,D} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2585,9 +2364,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2595,22 +2371,22 @@ label = "C6H10bb", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {4,D} {5,S} -4 C 0 {3,D} {12,S} {13,S} -5 C 0 {3,S} {6,D} {14,S} -6 C 0 {5,D} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {4,S} {5,D} +4 C 0 0 {3,S} {6,D} {12,S} +5 C 0 0 {3,D} {13,S} {14,S} +6 C 0 0 {4,D} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2623,9 +2399,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2633,22 +2406,22 @@ label = "C6H10cc", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {10,S} {11,S} -4 C 0 {2,S} {5,D} {6,S} -5 C 0 {4,D} {12,S} {13,S} -6 C 0 {4,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {3,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {10,S} {11,S} {12,S} +3 C 0 0 {1,S} {4,S} {5,D} +4 C 0 0 {2,S} {3,S} {6,D} +5 C 0 0 {3,D} {13,S} {14,S} +6 C 0 0 {4,D} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2661,9 +2434,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2671,22 +2441,22 @@ label = "C6H10dd", molecule = """ -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {3,S} {6,T} +6 C 0 0 {5,T} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2699,9 +2469,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2709,22 +2476,22 @@ label = "C6H10ee", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {6,S} {14,S} {15,S} {16,S} +5 C 0 0 {2,S} {6,T} +6 C 0 0 {4,S} {5,T} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2737,9 +2504,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2747,22 +2511,22 @@ label = "C6H10ff", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {6,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {1,S} {6,T} +6 C 0 0 {2,S} {5,T} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2775,9 +2539,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2785,22 +2546,22 @@ label = "C6H10gg", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {11,S} -5 C 0 {2,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {6,T} +6 C 0 0 {5,T} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2813,9 +2574,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2823,22 +2581,22 @@ label = "C6H10hh", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {13,S} -6 C 0 {2,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {6,T} +6 C 0 0 {5,T} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2851,9 +2609,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2861,22 +2616,22 @@ label = "C6H10ii", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 C 0 {2,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {6,S} {14,S} {15,S} {16,S} +5 C 0 0 {1,S} {6,T} +6 C 0 0 {4,S} {5,T} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2889,9 +2644,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2899,22 +2651,22 @@ label = "C6H10jj", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {10,S} -5 C 0 {2,S} {11,S} {12,S} {13,S} -6 C 0 {2,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {6,T} +6 C 0 0 {5,T} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2927,123 +2679,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 84, - label = "C6H10kk", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {10,S} {11,S} -4 C 0 {2,S} {5,D} {12,S} -5 C 0 {4,D} {6,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([30.007,36.838,43.205,48.899,58.281,65.393,74.926],'cal/(mol*K)'), - H298 = (17.79,'kcal/mol'), - S298 = (88.21,'cal/(mol*K)'), - ), - shortDesc = u"""2-methyl-1,3-pentadiene""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 85, - label = "C6H10ll", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {10,S} -3 C 0 {2,D} {4,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 C 0 {4,D} {6,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([30.112,36.967,43.355,49.07,58.485,65.621,75.188],'cal/(mol*K)'), - H298 = (17.79,'kcal/mol'), - S298 = (88.21,'cal/(mol*K)'), - ), - shortDesc = u"""methylpentadiene, isomers""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 86, - label = "C6H10mm", - molecule = -""" -1 C 0 {2,D} {7,S} {8,S} -2 C 0 {1,D} {3,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {5,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([29.33,36.007,42.23,47.796,56.966,63.917,73.235],'cal/(mol*K)'), - H298 = (17.79,'kcal/mol'), - S298 = (88.21,'cal/(mol*K)'), - ), - shortDesc = u"""hexadiene""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3051,24 +2686,24 @@ label = "C6H12a", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {2,S} {3,S} {12,S} {13,S} -5 C 0 {2,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {1,S} {2,S} {9,S} {10,S} +4 C 0 0 {1,S} {6,S} {11,S} {12,S} +5 C 0 0 {1,S} {13,S} {14,S} {15,S} +6 C 0 0 {4,S} {16,S} {17,S} {18,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3081,9 +2716,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3091,24 +2723,24 @@ label = "C6H12c", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {2,S} {3,S} {5,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {3,S} {5,S} {7,S} +3 C 0 0 {1,S} {2,S} {9,S} {10,S} +4 C 0 0 {1,S} {6,S} {11,S} {12,S} +5 C 0 0 {2,S} {13,S} {14,S} {15,S} +6 C 0 0 {4,S} {16,S} {17,S} {18,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3121,9 +2753,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3131,24 +2760,24 @@ label = "C6H12d", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {2,S} {3,S} {5,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 C 0 0 {1,S} {2,S} {8,S} {9,S} +4 C 0 0 {1,S} {10,S} {11,S} {12,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {13,S} {14,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {6,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3161,9 +2790,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3171,24 +2797,24 @@ label = "C6H12e", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {4,S} {6,S} {11,S} -4 C 0 {2,S} {3,S} {5,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 C 0 {3,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {3,S} {6,S} {8,S} +3 C 0 0 {1,S} {2,S} {5,S} {9,S} +4 C 0 0 {1,S} {10,S} {11,S} {12,S} +5 C 0 0 {3,S} {13,S} {14,S} {15,S} +6 C 0 0 {2,S} {16,S} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3201,9 +2827,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3211,24 +2834,24 @@ label = "C6H12g", molecule = """ -1 C 0 {2,S} {4,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {4,S} {5,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {14,S} {15,S} +5 C 0 0 {2,S} {6,S} {10,S} {11,S} +6 C 0 0 {5,S} {16,S} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3241,9 +2864,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3251,24 +2871,24 @@ label = "C6H12h", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {4,S} {5,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 C 0 0 {1,S} {3,S} {11,S} {12,S} +5 C 0 0 {2,S} {13,S} {14,S} {15,S} +6 C 0 0 {2,S} {16,S} {17,S} {18,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3281,9 +2901,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3291,24 +2908,24 @@ label = "C6H12i", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {2,S} {4,S} {14,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {11,S} {12,S} +4 C 0 0 {2,S} {3,S} {9,S} {10,S} +5 C 0 0 {1,S} {13,S} {14,S} {15,S} +6 C 0 0 {1,S} {16,S} {17,S} {18,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3321,9 +2938,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3331,24 +2945,24 @@ label = "C6H12j", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {2,S} {4,S} {6,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {6,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 C 0 0 {2,S} {3,S} {11,S} {12,S} +5 C 0 0 {1,S} {13,S} {14,S} {15,S} +6 C 0 0 {2,S} {16,S} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3361,9 +2975,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3371,24 +2982,24 @@ label = "C6H12l", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {6,S} {13,S} -5 C 0 {2,S} {4,S} {14,S} {15,S} -6 C 0 {4,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {5,S} {7,S} +2 C 0 0 {3,S} {4,S} {6,S} {8,S} +3 C 0 0 {1,S} {2,S} {9,S} {10,S} +4 C 0 0 {1,S} {2,S} {11,S} {12,S} +5 C 0 0 {1,S} {13,S} {14,S} {15,S} +6 C 0 0 {2,S} {16,S} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3401,9 +3012,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3411,24 +3019,24 @@ label = "C6H12n", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {4,S} {6,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {3,S} {5,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {10,S} {11,S} +3 C 0 0 {1,S} {5,S} {14,S} {15,S} +4 C 0 0 {1,S} {6,S} {8,S} {9,S} +5 C 0 0 {2,S} {3,S} {12,S} {13,S} +6 C 0 0 {4,S} {16,S} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {4,S} +9 H 0 0 {4,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3441,9 +3049,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3451,24 +3056,24 @@ label = "C6H12o", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {2,S} {5,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {14,S} {15,S} +4 C 0 0 {2,S} {5,S} {10,S} {11,S} +5 C 0 0 {3,S} {4,S} {12,S} {13,S} +6 C 0 0 {1,S} {16,S} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3481,9 +3086,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3491,24 +3093,24 @@ label = "C6H12p", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {1,S} {5,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,S} {11,S} {12,S} +4 C 0 0 {3,S} {5,S} {13,S} {14,S} +5 C 0 0 {4,S} {6,S} {15,S} {16,S} +6 C 0 0 {1,S} {5,S} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3521,9 +3123,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3531,24 +3130,24 @@ label = "C6H12q", molecule = """ -1 C 0 {2,D} {7,S} {8,S} -2 C 0 {1,D} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {3,S} {6,D} {16,S} +6 C 0 0 {5,D} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3561,9 +3160,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3571,24 +3167,24 @@ label = "C6H12r", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {10,S} -3 C 0 {2,D} {4,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {6,S} {14,S} {15,S} {16,S} +5 C 0 0 {2,S} {6,D} {18,S} +6 C 0 0 {4,S} {5,D} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3601,9 +3197,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3611,24 +3204,24 @@ label = "C6H12u", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,D} {12,S} -4 C 0 {3,D} {5,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {6,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {1,S} {6,D} {17,S} +6 C 0 0 {2,S} {5,D} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3641,9 +3234,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3651,24 +3241,24 @@ label = "C6H12x", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {10,S} {11,S} -4 C 0 {2,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {5,S} {14,S} {15,S} {16,S} +5 C 0 0 {2,S} {4,S} {6,D} +6 C 0 0 {5,D} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3681,9 +3271,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3691,24 +3278,24 @@ label = "C6H12y", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 C 0 {4,D} {14,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {6,D} {16,S} +6 C 0 0 {5,D} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3721,49 +3308,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 104, - label = "C6H12z", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 C 0 {4,D} {14,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([31.262,38.828,46.082,52.611,63.184,70.876,81.644],'cal/(mol*K)'), - H298 = (-12.306,'kcal/mol'), - S298 = (87.956,'cal/(mol*K)'), - ), - shortDesc = u"""4-methyl-1-pentene""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3771,24 +3315,24 @@ label = "C6H12aa", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {5,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {6,S} {14,S} {15,S} {16,S} +5 C 0 0 {1,S} {6,D} {17,S} +6 C 0 0 {4,S} {5,D} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3801,9 +3345,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3811,24 +3352,24 @@ label = "C6H12dd", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,D} {5,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {5,S} {12,S} {13,S} {14,S} +4 C 0 0 {5,S} {15,S} {16,S} {17,S} +5 C 0 0 {3,S} {4,S} {6,D} +6 C 0 0 {1,S} {5,D} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3841,9 +3382,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3851,24 +3389,24 @@ label = "C6H12ee", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {5,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 C 0 {1,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {5,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {5,S} {15,S} {16,S} {17,S} +4 C 0 0 {6,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {3,S} {6,D} +6 C 0 0 {4,S} {5,D} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {3,S} +16 H 0 0 {3,S} +17 H 0 0 {3,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3881,9 +3419,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3891,24 +3426,24 @@ label = "C6H12gg", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {10,S} {11,S} -4 C 0 {2,S} {5,S} {6,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 C 0 {4,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {5,S} {14,S} {15,S} {16,S} +5 C 0 0 {1,S} {4,S} {6,D} +6 C 0 0 {5,D} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3921,9 +3456,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3931,24 +3463,24 @@ label = "C6H12hh", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,D} {5,S} {6,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 C 0 {4,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {5,S} {7,S} {8,S} {9,S} +2 C 0 0 {5,S} {10,S} {11,S} {12,S} +3 C 0 0 {6,S} {13,S} {14,S} {15,S} +4 C 0 0 {6,S} {16,S} {17,S} {18,S} +5 C 0 0 {1,S} {2,S} {6,D} +6 C 0 0 {3,S} {4,S} {5,D} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3961,9 +3493,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3971,24 +3500,24 @@ label = "C6H12ii", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {11,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {6,D} {16,S} +6 C 0 0 {5,D} {17,S} {18,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4001,9 +3530,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4011,24 +3537,24 @@ label = "C6H12jj", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {4,D} {5,S} -4 C 0 {3,D} {12,S} {13,S} -5 C 0 {3,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {1,S} {2,S} {6,D} +6 C 0 0 {5,D} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4041,9 +3567,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4051,26 +3574,26 @@ label = "C6H14a", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {11,S} {12,S} +3 C 0 0 {1,S} {5,S} {7,S} {8,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4083,9 +3606,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4093,26 +3613,26 @@ label = "C6H14b", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 C 0 {2,S} {18,S} {19,S} {20,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {2,S} {15,S} {16,S} {17,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4125,9 +3645,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4135,26 +3652,26 @@ label = "C6H14c", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 C 0 {4,S} {18,S} {19,S} {20,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4167,9 +3684,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4177,26 +3691,26 @@ label = "C6H14d", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4209,9 +3723,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4219,26 +3730,26 @@ label = "C6H14e", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 C 0 {2,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4251,8 +3762,5 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) diff --git a/input/thermo/libraries/CHN.py b/input/thermo/libraries/CHN.py index 5bc44c34e1..446929da99 100644 --- a/input/thermo/libraries/CHN.py +++ b/input/thermo/libraries/CHN.py @@ -9,27 +9,25 @@ Table 38. Enthalpy of Formation of Gas - Organic Compounds Table 46. Entropy of Gas - Organic Compounds """ -recommended = False - entry( index = -1, label = "1 N 0 {2,T}", molecule = """ -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {5,D} -4 H 0 {3,S} -5 C 0 {3,D} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 C 0 {7,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 C 0 {10,S} {14,T} -14 N 0 {13,T} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {3,D} {6,S} {12,S} +5 C 0 0 {2,S} {13,T} +6 C 0 0 {4,S} {14,T} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 N 0 1 {5,T} +14 N 0 1 {6,T} """, thermo = None, shortDesc = u"""""", @@ -37,9 +35,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -47,16 +42,16 @@ label = "C4H5Nf", molecule = """ -1 N 0 {2,S} {3,S} {9,S} -2 H 0 {1,S} -3 C 0 {1,S} {4,S} {5,D} -4 H 0 {3,S} -5 C 0 {3,D} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,D} -8 H 0 {7,S} -9 C 0 {1,S} {7,D} {10,S} -10 H 0 {9,S} +1 N 0 1 {2,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {4,S} {8,S} +4 C 0 0 {3,S} {5,D} {9,S} +5 C 0 0 {1,S} {4,D} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {5,S} """, thermo = None, shortDesc = u"""""", @@ -64,9 +59,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -74,17 +66,17 @@ label = "C5H5N", molecule = """ -1 C 0 {2,S} {3,B} {11,B} -2 H 0 {1,S} -3 C 0 {1,B} {4,S} {5,B} -4 H 0 {3,S} -5 C 0 {3,B} {6,S} {7,B} -6 H 0 {5,S} -7 C 0 {5,B} {8,S} {9,B} -8 H 0 {7,S} -9 C 0 {7,B} {10,S} {11,B} -10 H 0 {9,S} -11 N 0 {1,B} {9,B} +1 C 0 0 {2,S} {3,B} {11,B} +2 H 0 0 {1,S} +3 C 0 0 {1,B} {4,S} {5,B} +4 H 0 0 {3,S} +5 C 0 0 {3,B} {6,S} {7,B} +6 H 0 0 {5,S} +7 C 0 0 {5,B} {8,S} {9,B} +8 H 0 0 {7,S} +9 C 0 0 {7,B} {10,S} {11,B} +10 H 0 0 {9,S} +11 N 0 1 {1,B} {9,B} """, thermo = None, shortDesc = u"""""", @@ -92,9 +84,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -102,20 +91,20 @@ label = "C6H7Nb", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,B} {13,B} -6 N 0 {5,B} {7,B} -7 C 0 {6,B} {8,S} {9,B} -8 H 0 {7,S} -9 C 0 {7,B} {10,S} {11,B} -10 H 0 {9,S} -11 C 0 {9,B} {12,S} {13,B} -12 H 0 {11,S} -13 C 0 {5,B} {11,B} {14,S} -14 H 0 {13,S} +1 C 0 0 {2,S} {8,S} {9,S} {10,S} +2 C 0 0 {1,S} {3,B} {7,B} +3 C 0 0 {2,B} {4,B} {13,S} +4 C 0 0 {3,B} {5,B} {12,S} +5 C 0 0 {4,B} {6,B} {11,S} +6 C 0 0 {5,B} {7,B} {14,S} +7 N 0 1 {2,B} {6,B} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {5,S} +12 H 0 0 {4,S} +13 H 0 0 {3,S} +14 H 0 0 {6,S} """, thermo = None, shortDesc = u"""""", @@ -123,9 +112,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -133,20 +119,20 @@ label = "C6H7Nc", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,B} {13,B} -6 C 0 {5,B} {7,S} {8,B} -7 H 0 {6,S} -8 N 0 {6,B} {9,B} -9 C 0 {8,B} {10,S} {11,B} -10 H 0 {9,S} -11 C 0 {9,B} {12,S} {13,B} -12 H 0 {11,S} -13 C 0 {5,B} {11,B} {14,S} -14 H 0 {13,S} +1 C 0 0 {2,S} {8,S} {9,S} {10,S} +2 C 0 0 {1,S} {3,B} {5,B} +3 C 0 0 {2,B} {4,B} {12,S} +4 C 0 0 {3,B} {6,B} {11,S} +5 C 0 0 {2,B} {7,B} {13,S} +6 C 0 0 {4,B} {7,B} {14,S} +7 N 0 1 {5,B} {6,B} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {4,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} """, thermo = None, shortDesc = u"""""", @@ -154,9 +140,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -164,20 +147,20 @@ label = "C6H7Nd", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,B} {13,B} -6 C 0 {5,B} {7,S} {8,B} -7 H 0 {6,S} -8 C 0 {6,B} {9,S} {10,B} -9 H 0 {8,S} -10 N 0 {8,B} {11,B} -11 C 0 {10,B} {12,S} {13,B} -12 H 0 {11,S} -13 C 0 {5,B} {11,B} {14,S} -14 H 0 {13,S} +1 C 0 0 {2,S} {8,S} {9,S} {10,S} +2 C 0 0 {1,S} {3,B} {4,B} +3 C 0 0 {2,B} {5,B} {11,S} +4 C 0 0 {2,B} {6,B} {12,S} +5 C 0 0 {3,B} {7,B} {13,S} +6 C 0 0 {4,B} {7,B} {14,S} +7 N 0 1 {5,B} {6,B} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} """, thermo = None, shortDesc = u"""""", @@ -185,9 +168,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -195,19 +175,19 @@ label = "C7H5N", molecule = """ -1 C 0 {2,S} {8,T} -2 C 0 {1,S} {3,B} {7,B} -3 C 0 {2,B} {4,B} {9,S} -4 C 0 {3,B} {5,B} {10,S} -5 C 0 {4,B} {6,B} {11,S} -6 C 0 {5,B} {7,B} {12,S} -7 C 0 {2,B} {6,B} {13,S} -8 N 0 {1,T} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {7,S} +1 C 0 0 {2,S} {8,T} +2 C 0 0 {1,S} {3,B} {7,B} +3 C 0 0 {2,B} {4,B} {9,S} +4 C 0 0 {3,B} {5,B} {10,S} +5 C 0 0 {4,B} {6,B} {11,S} +6 C 0 0 {5,B} {7,B} {12,S} +7 C 0 0 {2,B} {6,B} {13,S} +8 N 0 1 {1,T} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} +13 H 0 0 {7,S} """, thermo = None, shortDesc = u"""""", @@ -215,9 +195,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -225,23 +202,23 @@ label = "C7H9N", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,B} {7,B} -3 C 0 {2,B} {4,B} {11,S} -4 C 0 {3,B} {5,B} {12,S} -5 C 0 {4,B} {6,B} {13,S} -6 C 0 {5,B} {7,B} {14,S} -7 C 0 {2,B} {6,B} {15,S} -8 N 0 {1,S} {16,S} {17,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {8,S} +1 C 0 0 {2,S} {8,S} {9,S} {10,S} +2 C 0 0 {1,S} {3,B} {7,B} +3 C 0 0 {2,B} {4,B} {11,S} +4 C 0 0 {3,B} {5,B} {12,S} +5 C 0 0 {4,B} {6,B} {13,S} +6 C 0 0 {5,B} {7,B} {14,S} +7 C 0 0 {2,B} {6,B} {15,S} +8 N 0 1 {1,S} {16,S} {17,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} +15 H 0 0 {7,S} +16 H 0 0 {8,S} +17 H 0 0 {8,S} """, thermo = None, shortDesc = u"""""", @@ -249,9 +226,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -259,9 +233,9 @@ label = "HCN", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 N 0 1 {2,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -274,9 +248,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -284,13 +255,13 @@ label = "CH5N", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {1,S} {6,S} {7,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -303,9 +274,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -313,12 +281,12 @@ label = "C2H3Na", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,T} -6 N 0 {5,T} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,T} +6 N 0 1 {5,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -331,9 +299,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -341,14 +306,14 @@ label = "C2H5N", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 N 0 {1,S} {4,S} {8,S} -8 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 N 0 1 {1,S} {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -361,9 +326,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -371,16 +333,16 @@ label = "C2H7Na", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -393,9 +355,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -403,16 +362,16 @@ label = "C2H7Nb", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 N 0 1 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -425,9 +384,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -435,18 +391,18 @@ label = "C2H8N2", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 C 0 {4,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 N 0 {7,S} {11,S} {12,S} -11 H 0 {10,S} -12 H 0 {10,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 0 0 {1,S} {5,S} {6,S} {7,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} +7 C 0 0 {4,S} {8,S} {9,S} {10,S} +8 H 0 0 {7,S} +9 H 0 0 {7,S} +10 N 0 1 {7,S} {11,S} {12,S} +11 H 0 0 {10,S} +12 H 0 0 {10,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -459,9 +415,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -469,13 +422,13 @@ label = "C3H2N2", molecule = """ -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 C 0 {3,S} {7,T} -7 N 0 {6,T} +1 N 0 1 {2,T} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,S} {5,S} {6,S} +4 H 0 0 {3,S} +5 H 0 0 {3,S} +6 C 0 0 {3,S} {7,T} +7 N 0 1 {6,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -488,9 +441,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -498,13 +448,13 @@ label = "C3H3N", molecule = """ -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {5,D} -4 H 0 {3,S} -5 C 0 {3,D} {6,S} {7,S} -6 H 0 {5,S} -7 H 0 {5,S} +1 N 0 1 {2,T} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,S} {5,D} +4 H 0 0 {3,S} +5 C 0 0 {3,D} {6,S} {7,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -517,9 +467,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -527,15 +474,15 @@ label = "C3H5Na", molecule = """ -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 C 0 {3,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} +1 N 0 1 {2,T} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,S} {5,S} {6,S} +4 H 0 0 {3,S} +5 H 0 0 {3,S} +6 C 0 0 {3,S} {7,S} {8,S} {9,S} +7 H 0 0 {6,S} +8 H 0 0 {6,S} +9 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -548,9 +495,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -558,17 +502,17 @@ label = "C3H7Na", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 C 0 {4,S} {8,S} {9,D} -8 H 0 {7,S} -9 C 0 {7,D} {10,S} {11,S} -10 H 0 {9,S} -11 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 N 0 1 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -581,9 +525,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -591,17 +532,17 @@ label = "C3H7Nb", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {10,S} -2 H 0 {1,S} -3 C 0 {1,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 C 0 {1,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 N 0 {1,S} {7,S} {11,S} -11 H 0 {10,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 N 0 1 {1,S} {2,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -614,9 +555,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -624,19 +562,19 @@ label = "C3H9Na", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 N 0 {8,S} {12,S} {13,S} -12 H 0 {11,S} -13 H 0 {11,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 N 0 1 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -649,9 +587,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -659,19 +594,19 @@ label = "C3H9Nb", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {10,S} -6 H 0 {5,S} -7 N 0 {5,S} {8,S} {9,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 C 0 {5,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 H 0 {10,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 N 0 1 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -684,9 +619,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -694,19 +626,19 @@ label = "C3H9Nc", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 C 0 {7,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 H 0 {10,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 N 0 1 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -719,9 +651,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -729,19 +658,19 @@ label = "C3H9Nd", molecule = """ -1 N 0 {2,S} {6,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 C 0 {1,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} -10 C 0 {1,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 H 0 {10,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 N 0 1 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -754,9 +683,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -764,21 +690,21 @@ label = "C3H10N2a", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 C 0 {4,S} {8,S} {9,S} {12,S} -8 H 0 {7,S} -9 N 0 {7,S} {10,S} {11,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 C 0 {7,S} {13,S} {14,S} {15,S} -13 H 0 {12,S} -14 H 0 {12,S} -15 H 0 {12,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 N 0 1 {1,S} {14,S} {15,S} +5 N 0 1 {2,S} {12,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -791,9 +717,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -801,21 +724,21 @@ label = "C3H10N2c", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 C 0 {4,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 C 0 {7,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 N 0 {10,S} {14,S} {15,S} -14 H 0 {13,S} -15 H 0 {13,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 N 0 1 {2,S} {12,S} {13,S} +5 N 0 1 {3,S} {14,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -828,9 +751,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -838,16 +758,16 @@ label = "C4H4N2", molecule = """ -1 C 0 {2,S} {6,T} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,T} -5 N 0 {4,T} -6 N 0 {1,T} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {6,T} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 C 0 0 {3,S} {5,T} +5 N 0 1 {4,T} +6 N 0 1 {1,T} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -860,9 +780,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -870,16 +787,16 @@ label = "C4H5Nc", molecule = """ -1 C 0 {2,S} {5,T} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 N 0 {1,T} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 0 0 {2,S} {10,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 N 0 1 {4,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -892,9 +809,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -902,16 +816,16 @@ label = "C4H5Nd", molecule = """ -1 C 0 {2,D} {3,S} {6,S} -2 C 0 {1,D} {7,S} {8,S} -3 C 0 {1,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,T} -5 N 0 {4,T} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 C 0 0 {1,S} {10,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 N 0 1 {4,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -924,9 +838,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -934,16 +845,16 @@ label = "C4H5Ne", molecule = """ -1 C 0 {2,S} {5,T} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 N 0 {1,T} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 N 0 1 {4,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -956,9 +867,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -966,18 +874,18 @@ label = "C4H7Na", molecule = """ -1 C 0 {2,S} {5,T} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 N 0 {1,T} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,T} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 N 0 1 {4,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -990,9 +898,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1000,18 +905,18 @@ label = "C4H7Nb", molecule = """ -1 C 0 {2,S} {5,T} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 N 0 {1,T} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,T} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 N 0 1 {4,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1024,9 +929,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1034,20 +936,20 @@ label = "C4H9N", molecule = """ -1 N 0 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {1,S} {4,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 N 0 1 {2,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 C 0 0 {3,S} {5,S} {11,S} {12,S} +5 C 0 0 {1,S} {4,S} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1060,9 +962,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1070,22 +969,22 @@ label = "C4H10N2", molecule = """ -1 N 0 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 N 0 {3,S} {5,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {1,S} {5,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 N 0 1 {2,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 N 0 1 {3,S} {5,S} {12,S} +5 C 0 0 {4,S} {6,S} {13,S} {14,S} +6 C 0 0 {1,S} {5,S} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1098,9 +997,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1108,22 +1004,22 @@ label = "C4H11Na", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 N 0 {1,S} {15,S} {16,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 N 0 1 {3,S} {15,S} {16,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1136,9 +1032,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1146,22 +1039,22 @@ label = "C4H11Nb", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 N 0 {1,S} {15,S} {16,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 N 0 1 {2,S} {15,S} {16,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1174,9 +1067,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1184,22 +1074,22 @@ label = "C4H11Nc", molecule = """ -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 N 0 {1,S} {15,S} {16,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 N 0 1 {1,S} {15,S} {16,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1212,9 +1102,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1222,22 +1109,22 @@ label = "C4H11Nd", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 N 0 {1,S} {15,S} {16,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 N 0 1 {1,S} {15,S} {16,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1250,9 +1137,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1260,22 +1144,22 @@ label = "C4H11Nf", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 N 0 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 N 0 1 {2,S} {4,S} {16,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1288,9 +1172,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1298,22 +1179,22 @@ label = "C4H11Ng", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 N 0 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 C 0 {3,S} {14,S} {15,S} {16,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 N 0 1 {1,S} {4,S} {16,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1326,9 +1207,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1336,22 +1214,22 @@ label = "C4H11Nh", molecule = """ -1 C 0 {2,S} {3,S} {6,S} {7,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 N 0 {1,S} {4,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 N 0 1 {1,S} {2,S} {16,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1364,9 +1242,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1374,22 +1249,22 @@ label = "C4H11Ni", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 N 0 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 C 0 {2,S} {14,S} {15,S} {16,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {5,S} {11,S} {12,S} {13,S} +4 C 0 0 {5,S} {14,S} {15,S} {16,S} +5 N 0 1 {1,S} {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1402,9 +1277,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1412,26 +1284,26 @@ label = "C4H13N3", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 N 0 {1,S} {10,S} {11,S} -3 C 0 {1,S} {4,S} {12,S} {13,S} -4 N 0 {3,S} {5,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 N 0 {6,S} {19,S} {20,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 N 0 1 {1,S} {10,S} {11,S} +3 C 0 0 {1,S} {4,S} {12,S} {13,S} +4 N 0 1 {3,S} {5,S} {14,S} +5 C 0 0 {4,S} {6,S} {15,S} {16,S} +6 C 0 0 {5,S} {7,S} {17,S} {18,S} +7 N 0 1 {6,S} {19,S} {20,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1444,9 +1316,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1454,19 +1323,19 @@ label = "C5H6N2", molecule = """ -1 C 0 {2,S} {7,T} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,T} -6 N 0 {5,T} -7 N 0 {1,T} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {7,T} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 C 0 0 {3,S} {5,S} {12,S} {13,S} +5 C 0 0 {4,S} {6,T} +6 N 0 1 {5,T} +7 N 0 1 {1,T} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1479,9 +1348,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1489,21 +1355,21 @@ label = "C5H9Na", molecule = """ -1 C 0 {2,S} {6,T} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 N 0 {1,T} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,T} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 N 0 1 {5,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1516,9 +1382,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1526,21 +1389,21 @@ label = "C5H9Nb", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -5 C 0 {2,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,T} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 N 0 1 {5,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1553,9 +1416,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1563,21 +1423,21 @@ label = "C5H9Nc", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,T} -5 N 0 {4,T} -6 C 0 {2,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,T} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 N 0 1 {5,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1590,9 +1450,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1600,21 +1457,21 @@ label = "C5H9Nd", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 C 0 {2,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,T} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 N 0 1 {5,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1627,46 +1484,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 41, - label = "C5H9Ni", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -5 C 0 {2,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([27.327,33.806,39.939,45.312,53.876,60.449,69.215],'cal/(mol*K)'), - H298 = (1.076,'kcal/mol'), - S298 = (84.402,'cal/(mol*K)'), - ), - shortDesc = u"""(S)-(+)-2-methylbutyronitrile""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1674,23 +1491,23 @@ label = "C5H11Na", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 N 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {2,S} {5,S} {16,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {6,S} {15,S} {16,S} {17,S} +6 N 0 1 {3,S} {4,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1703,9 +1520,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1713,23 +1527,23 @@ label = "C5H11Nb", molecule = """ -1 N 0 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {1,S} {5,S} {16,S} {17,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {6,S} {15,S} {16,S} +6 N 0 1 {4,S} {5,S} {17,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1742,9 +1556,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1752,23 +1563,23 @@ label = "C5H11Nc", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 N 0 {2,S} {5,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 C 0 0 {3,S} {6,S} {12,S} {13,S} +5 C 0 0 {1,S} {14,S} {15,S} {16,S} +6 N 0 1 {1,S} {4,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1781,9 +1592,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1791,23 +1599,23 @@ label = "C5H11Nd", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 N 0 {4,S} {6,S} {15,S} -6 C 0 {2,S} {5,S} {16,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {12,S} {13,S} +4 C 0 0 {2,S} {6,S} {10,S} {11,S} +5 C 0 0 {1,S} {14,S} {15,S} {16,S} +6 N 0 1 {3,S} {4,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1820,9 +1628,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1830,25 +1635,25 @@ label = "C5H13Na", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 N 0 {1,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 N 0 1 {4,S} {18,S} {19,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1861,9 +1666,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1871,25 +1673,25 @@ label = "C5H13Nb", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 N 0 {2,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {5,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 N 0 1 {1,S} {18,S} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1902,9 +1704,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1912,25 +1711,25 @@ label = "C5H13Nc", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 N 0 {3,S} {13,S} {14,S} -5 C 0 {2,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 N 0 1 {3,S} {18,S} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1943,9 +1742,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1953,25 +1749,25 @@ label = "C5H13Nd", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 N 0 {4,S} {15,S} {16,S} -6 C 0 {2,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 N 0 1 {3,S} {18,S} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1984,9 +1780,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1994,25 +1787,25 @@ label = "C5H13Ne", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 C 0 {2,S} {15,S} {16,S} {17,S} -6 N 0 {2,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 N 0 1 {1,S} {18,S} {19,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2025,9 +1818,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2035,25 +1825,25 @@ label = "C5H13Nf", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 C 0 {3,S} {15,S} {16,S} {17,S} -6 N 0 {2,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {2,S} {9,S} {10,S} {11,S} +6 N 0 1 {2,S} {18,S} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2066,9 +1856,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2076,25 +1863,25 @@ label = "C5H13Ng", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 N 0 {3,S} {12,S} {13,S} -5 C 0 {2,S} {14,S} {15,S} {16,S} -6 C 0 {2,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 N 0 1 {2,S} {18,S} {19,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2107,9 +1894,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2117,25 +1901,25 @@ label = "C5H13Nh", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {6,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 N 0 {3,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 N 0 1 {1,S} {18,S} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2148,9 +1932,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2158,25 +1939,25 @@ label = "C5H13Ni", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 N 0 {1,S} {3,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 N 0 1 {3,S} {5,S} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2189,9 +1970,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2199,25 +1977,25 @@ label = "C5H13Nj", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 N 0 {1,S} {3,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {6,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {4,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 N 0 1 {2,S} {5,S} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2230,9 +2008,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2240,25 +2015,25 @@ label = "C5H13Nk", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 N 0 {1,S} {3,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 C 0 {3,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 N 0 1 {1,S} {5,S} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2271,9 +2046,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2281,25 +2053,25 @@ label = "C5H13Nl", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 N 0 {1,S} {3,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 C 0 {3,S} {14,S} {15,S} {16,S} -6 C 0 {3,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 N 0 1 {1,S} {5,S} {19,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2312,9 +2084,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2322,25 +2091,25 @@ label = "C5H13Nm", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 N 0 {1,S} {4,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {6,S} {11,S} {12,S} +3 C 0 0 {5,S} {6,S} {9,S} {10,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {3,S} {13,S} {14,S} {15,S} +6 N 0 1 {2,S} {3,S} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2353,9 +2122,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2363,25 +2129,25 @@ label = "C5H13Nn", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 N 0 {1,S} {4,S} {12,S} -4 C 0 {3,S} {5,S} {6,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {4,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {5,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {13,S} {14,S} {15,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {2,S} {10,S} {11,S} {12,S} +6 N 0 1 {1,S} {2,S} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2394,9 +2160,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2404,25 +2167,25 @@ label = "C5H13No", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 N 0 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 C 0 {2,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {4,S} {6,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {6,S} {17,S} {18,S} {19,S} +6 N 0 1 {1,S} {2,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2435,9 +2198,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2445,25 +2205,25 @@ label = "C5H13Np", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 N 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {2,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {6,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {6,S} {14,S} {15,S} {16,S} +5 C 0 0 {6,S} {17,S} {18,S} {19,S} +6 N 0 1 {2,S} {4,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2476,9 +2236,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2486,25 +2243,25 @@ label = "C5H13Nq", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 N 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 C 0 {3,S} {14,S} {15,S} {16,S} -6 C 0 {2,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {6,S} {14,S} {15,S} {16,S} +5 C 0 0 {6,S} {17,S} {18,S} {19,S} +6 N 0 1 {1,S} {4,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2517,91 +2274,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 63, - label = "C5H13Nr", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 N 0 {3,S} {13,S} {14,S} -5 C 0 {2,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([33.947,42.832,51.193,58.099,67.927,75.22,86.817],'cal/(mol*K)'), - H298 = (-27.615,'kcal/mol'), - S298 = (95.35,'cal/(mol*K)'), - ), - shortDesc = u"""(S)-(-)-2-methylbutylamine""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 64, - label = "C5H13Ns", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 N 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 C 0 {3,S} {14,S} {15,S} {16,S} -6 C 0 {2,S} {17,S} {18,S} {19,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([33.034,41.789,50.082,57.118,67.597,75.361,86.489],'cal/(mol*K)'), - H298 = (-18.392,'kcal/mol'), - S298 = (89.943,'cal/(mol*K)'), - ), - shortDesc = u"""N,N-dimethyl-2-propanamine""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2609,20 +2281,20 @@ label = "C6H6N2c", molecule = """ -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 C 0 {1,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 C 0 {4,D} {6,S} {12,S} -6 C 0 {5,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {8,T} -8 N 0 {7,T} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {6,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 C 0 0 {1,S} {13,T} +6 C 0 0 {2,S} {14,T} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 N 0 1 {5,T} +14 N 0 1 {6,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2635,9 +2307,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2645,20 +2314,20 @@ label = "C6H7Na", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,B} {7,B} -3 C 0 {2,B} {4,B} {10,S} -4 C 0 {3,B} {5,B} {11,S} -5 C 0 {4,B} {6,B} {12,S} -6 C 0 {5,B} {7,B} {13,S} -7 C 0 {2,B} {6,B} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {7,S} +1 C 0 0 {2,B} {3,B} {7,S} +2 C 0 0 {1,B} {4,B} {8,S} +3 C 0 0 {1,B} {6,B} {12,S} +4 C 0 0 {2,B} {5,B} {9,S} +5 C 0 0 {4,B} {6,B} {10,S} +6 C 0 0 {3,B} {5,B} {11,S} +7 N 0 1 {1,S} {13,S} {14,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} +10 H 0 0 {5,S} +11 H 0 0 {6,S} +12 H 0 0 {3,S} +13 H 0 0 {7,S} +14 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2671,9 +2340,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2681,22 +2347,22 @@ label = "C6H8N2a", molecule = """ -1 C 0 {2,S} {8,T} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,T} -7 N 0 {6,T} -8 N 0 {1,T} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {16,T} +6 C 0 0 {4,S} {15,T} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 N 0 1 {6,T} +16 N 0 1 {5,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2709,9 +2375,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2719,22 +2382,22 @@ label = "C6H8N2b", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -5 C 0 {2,S} {6,S} {13,S} {14,S} -6 C 0 {5,S} {7,S} {15,S} {16,S} -7 C 0 {6,S} {8,T} -8 N 0 {7,T} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,T} +6 C 0 0 {3,S} {16,T} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 N 0 1 {5,T} +16 N 0 1 {6,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2747,9 +2410,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2757,22 +2417,22 @@ label = "C6H8N2c", molecule = """ -1 C 0 {2,B} {6,B} {8,S} -2 C 0 {1,B} {3,B} {9,S} -3 C 0 {2,B} {4,B} {7,S} -4 C 0 {3,B} {5,B} {10,S} -5 C 0 {4,B} {6,B} {11,S} -6 C 0 {1,B} {5,B} {12,S} -7 N 0 {3,S} {13,S} {14,S} -8 N 0 {1,S} {15,S} {16,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {8,S} -16 H 0 {8,S} +1 C 0 0 {3,B} {5,B} {8,S} +2 C 0 0 {3,B} {4,B} {7,S} +3 C 0 0 {1,B} {2,B} {9,S} +4 C 0 0 {2,B} {6,B} {10,S} +5 C 0 0 {1,B} {6,B} {12,S} +6 C 0 0 {4,B} {5,B} {11,S} +7 N 0 1 {2,S} {13,S} {14,S} +8 N 0 1 {1,S} {15,S} {16,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {6,S} +12 H 0 0 {5,S} +13 H 0 0 {7,S} +14 H 0 0 {7,S} +15 H 0 0 {8,S} +16 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2785,9 +2445,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2795,22 +2452,22 @@ label = "C6H8N2d", molecule = """ -1 C 0 {2,B} {6,B} {8,S} -2 C 0 {1,B} {3,B} {7,S} -3 C 0 {2,B} {4,B} {9,S} -4 C 0 {3,B} {5,B} {10,S} -5 C 0 {4,B} {6,B} {11,S} -6 C 0 {1,B} {5,B} {12,S} -7 N 0 {2,S} {13,S} {14,S} -8 N 0 {1,S} {15,S} {16,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {8,S} -16 H 0 {8,S} +1 C 0 0 {2,B} {4,B} {8,S} +2 C 0 0 {1,B} {3,B} {7,S} +3 C 0 0 {2,B} {5,B} {9,S} +4 C 0 0 {1,B} {6,B} {12,S} +5 C 0 0 {3,B} {6,B} {10,S} +6 C 0 0 {4,B} {5,B} {11,S} +7 N 0 1 {2,S} {13,S} {14,S} +8 N 0 1 {1,S} {15,S} {16,S} +9 H 0 0 {3,S} +10 H 0 0 {5,S} +11 H 0 0 {6,S} +12 H 0 0 {4,S} +13 H 0 0 {7,S} +14 H 0 0 {7,S} +15 H 0 0 {8,S} +16 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2823,9 +2480,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2833,22 +2487,22 @@ label = "C6H8N2e", molecule = """ -1 C 0 {2,B} {6,B} {8,S} -2 C 0 {1,B} {3,B} {9,S} -3 C 0 {2,B} {4,B} {10,S} -4 C 0 {3,B} {5,B} {7,S} -5 C 0 {4,B} {6,B} {11,S} -6 C 0 {1,B} {5,B} {12,S} -7 N 0 {4,S} {13,S} {14,S} -8 N 0 {1,S} {15,S} {16,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {8,S} -16 H 0 {8,S} +1 C 0 0 {3,B} {6,B} {8,S} +2 C 0 0 {4,B} {5,B} {7,S} +3 C 0 0 {1,B} {4,B} {9,S} +4 C 0 0 {2,B} {3,B} {10,S} +5 C 0 0 {2,B} {6,B} {11,S} +6 C 0 0 {1,B} {5,B} {12,S} +7 N 0 1 {2,S} {13,S} {14,S} +8 N 0 1 {1,S} {15,S} {16,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} +13 H 0 0 {7,S} +14 H 0 0 {7,S} +15 H 0 0 {8,S} +16 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2861,9 +2515,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2871,22 +2522,22 @@ label = "C6H8N2f", molecule = """ -1 C 0 {2,B} {6,B} {7,S} -2 C 0 {1,B} {3,B} {9,S} -3 C 0 {2,B} {4,B} {10,S} -4 C 0 {3,B} {5,B} {11,S} -5 C 0 {4,B} {6,B} {12,S} -6 C 0 {1,B} {5,B} {13,S} -7 N 0 {1,S} {8,S} {14,S} -8 N 0 {7,S} {15,S} {16,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {7,S} -15 H 0 {8,S} -16 H 0 {8,S} +1 C 0 0 {2,B} {3,B} {7,S} +2 C 0 0 {1,B} {4,B} {9,S} +3 C 0 0 {1,B} {6,B} {13,S} +4 C 0 0 {2,B} {5,B} {10,S} +5 C 0 0 {4,B} {6,B} {11,S} +6 C 0 0 {3,B} {5,B} {12,S} +7 N 0 1 {1,S} {8,S} {14,S} +8 N 0 1 {7,S} {15,S} {16,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} +13 H 0 0 {3,S} +14 H 0 0 {7,S} +15 H 0 0 {8,S} +16 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2899,9 +2550,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2909,24 +2557,24 @@ label = "C6H11Na", molecule = """ -1 C 0 {2,S} {7,T} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 N 0 {1,T} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,T} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 N 0 1 {6,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2939,9 +2587,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2949,24 +2594,24 @@ label = "C6H11Nb", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -5 C 0 {2,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {7,S} {14,S} {15,S} -7 C 0 {6,S} {16,S} {17,S} {18,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {5,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,T} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 N 0 1 {6,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2979,9 +2624,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2989,24 +2631,24 @@ label = "C6H11Nc", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 C 0 {1,S} {4,S} {6,S} {13,S} -4 C 0 {3,S} {5,T} -5 N 0 {4,T} -6 C 0 {3,S} {7,S} {14,S} {15,S} -7 C 0 {6,S} {16,S} {17,S} {18,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,T} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 N 0 1 {6,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3019,9 +2661,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3029,24 +2668,24 @@ label = "C6H11Nd", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,T} -5 N 0 {4,T} -6 C 0 {2,S} {7,S} {14,S} {15,S} -7 C 0 {6,S} {16,S} {17,S} {18,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,T} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 N 0 1 {6,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3059,9 +2698,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3069,24 +2705,24 @@ label = "C6H11Ne", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,T} -6 N 0 {5,T} -7 C 0 {2,S} {16,S} {17,S} {18,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,T} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 N 0 1 {6,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3099,9 +2735,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3109,24 +2742,24 @@ label = "C6H11Nf", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {7,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -5 C 0 {2,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 C 0 {2,S} {16,S} {17,S} {18,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 C 0 0 {1,S} {18,T} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 N 0 1 {6,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3139,9 +2772,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3149,24 +2779,24 @@ label = "C6H11Ng", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -5 C 0 {2,S} {6,S} {7,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 C 0 {5,S} {16,S} {17,S} {18,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {2,S} {9,S} {10,S} {11,S} +6 C 0 0 {2,S} {18,T} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 N 0 1 {6,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3179,9 +2809,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3189,24 +2816,24 @@ label = "C6H11Nh", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,T} -5 N 0 {4,T} -6 C 0 {2,S} {13,S} {14,S} {15,S} -7 C 0 {2,S} {16,S} {17,S} {18,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,T} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 N 0 1 {6,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3219,9 +2846,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3229,26 +2853,26 @@ label = "C6H12N2", molecule = """ -1 C 0 {2,S} {6,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 N 0 {4,S} {6,S} {7,S} -6 C 0 {1,S} {5,S} {15,S} {16,S} -7 C 0 {5,S} {8,S} {17,S} {18,S} -8 C 0 {2,S} {7,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {6,S} {9,S} {10,S} +2 N 0 1 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,S} {11,S} {12,S} +4 C 0 0 {3,S} {5,S} {13,S} {14,S} +5 N 0 1 {4,S} {6,S} {7,S} +6 C 0 0 {1,S} {5,S} {15,S} {16,S} +7 C 0 0 {5,S} {8,S} {17,S} {18,S} +8 C 0 0 {2,S} {7,S} {19,S} {20,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {7,S} +18 H 0 0 {7,S} +19 H 0 0 {8,S} +20 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3261,9 +2885,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3271,26 +2892,26 @@ label = "C6H13Na", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {1,S} {5,S} {17,S} {18,S} -7 N 0 {1,S} {19,S} {20,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {17,S} {18,S} +4 C 0 0 {2,S} {5,S} {11,S} {12,S} +5 C 0 0 {4,S} {6,S} {13,S} {14,S} +6 C 0 0 {3,S} {5,S} {15,S} {16,S} +7 N 0 1 {1,S} {19,S} {20,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {3,S} +18 H 0 0 {3,S} +19 H 0 0 {7,S} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3303,9 +2924,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3313,26 +2931,26 @@ label = "C6H13Nb", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 N 0 {1,S} {3,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 C 0 {1,S} {6,S} {19,S} {20,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {12,S} {13,S} +3 C 0 0 {1,S} {6,S} {8,S} {9,S} +4 C 0 0 {2,S} {5,S} {14,S} {15,S} +5 C 0 0 {4,S} {7,S} {16,S} {17,S} +6 C 0 0 {3,S} {7,S} {18,S} {19,S} +7 N 0 1 {5,S} {6,S} {20,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3345,9 +2963,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3355,28 +2970,28 @@ label = "C6H15Na", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 N 0 {1,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {12,S} {13,S} +3 C 0 0 {1,S} {5,S} {8,S} {9,S} +4 C 0 0 {2,S} {6,S} {14,S} {15,S} +5 C 0 0 {3,S} {7,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 N 0 1 {5,S} {21,S} {22,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3389,9 +3004,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3399,28 +3011,28 @@ label = "C6H15Nb", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {5,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,S} {11,S} {12,S} +4 C 0 0 {3,S} {6,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 N 0 1 {1,S} {21,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3433,9 +3045,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3443,28 +3052,28 @@ label = "C6H15Nc", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 C 0 {2,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {11,S} {12,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 N 0 1 {1,S} {21,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3477,9 +3086,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3487,28 +3093,28 @@ label = "C6H15Nd", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {7,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {3,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {7,S} {13,S} {14,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {15,S} {16,S} {17,S} +7 N 0 1 {4,S} {21,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3521,9 +3127,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3531,28 +3134,28 @@ label = "C6H15Ne", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {7,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {4,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {7,S} {13,S} {14,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {15,S} {16,S} {17,S} +7 N 0 1 {4,S} {21,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3565,9 +3168,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3575,28 +3175,28 @@ label = "C6H15Nf", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {7,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {5,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {5,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {11,S} {12,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 C 0 0 {3,S} {7,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 N 0 1 {4,S} {21,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3609,9 +3209,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3619,28 +3216,28 @@ label = "C6H15Ng", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {2,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {15,S} {16,S} {17,S} +7 N 0 1 {1,S} {21,S} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3653,9 +3250,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3663,28 +3257,28 @@ label = "C6H15Nh", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,S} {7,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {4,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {7,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {18,S} {19,S} {20,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 C 0 0 {3,S} {15,S} {16,S} {17,S} +7 N 0 1 {2,S} {21,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 H 0 0 {4,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3697,9 +3291,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3707,28 +3298,28 @@ label = "C6H15Ni", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {7,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {5,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {8,S} +2 C 0 0 {3,S} {6,S} {7,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,S} {11,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {2,S} {12,S} {13,S} {14,S} +7 N 0 1 {2,S} {21,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3741,9 +3332,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3751,28 +3339,28 @@ label = "C6H15Nj", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 C 0 {3,S} {15,S} {16,S} {17,S} -6 C 0 {2,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {7,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 N 0 1 {2,S} {21,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3785,9 +3373,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3795,28 +3380,28 @@ label = "C6H15Nk", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {7,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 C 0 {2,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {2,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {18,S} {19,S} {20,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 C 0 0 {3,S} {15,S} {16,S} {17,S} +7 N 0 1 {1,S} {21,S} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 H 0 0 {4,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3829,9 +3414,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3839,28 +3421,28 @@ label = "C6H15Nl", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {3,S} {17,S} {18,S} {19,S} -7 C 0 {3,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {2,S} {12,S} {13,S} {14,S} +7 N 0 1 {3,S} {21,S} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3873,9 +3455,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3883,28 +3462,28 @@ label = "C6H15Nm", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {7,S} {12,S} -4 C 0 {3,S} {5,S} {6,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {4,S} {17,S} {18,S} {19,S} -7 C 0 {3,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {6,S} {8,S} +2 C 0 0 {1,S} {4,S} {5,S} {9,S} +3 C 0 0 {1,S} {7,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 N 0 1 {3,S} {21,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3917,9 +3496,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3927,28 +3503,28 @@ label = "C6H15Nn", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {4,S} {17,S} {18,S} {19,S} -7 C 0 {4,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 N 0 1 {3,S} {21,S} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3961,9 +3537,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3971,28 +3544,28 @@ label = "C6H15No", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {5,S} {6,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {4,S} {17,S} {18,S} {19,S} -7 C 0 {2,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {18,S} {19,S} {20,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 C 0 0 {2,S} {15,S} {16,S} {17,S} +7 N 0 1 {1,S} {21,S} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 H 0 0 {4,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4005,9 +3578,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4015,28 +3585,28 @@ label = "C6H15Np", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {4,S} {17,S} {18,S} {19,S} -7 C 0 {4,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {2,S} {9,S} {10,S} {11,S} +7 N 0 1 {2,S} {21,S} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {6,S} +10 H 0 0 {6,S} +11 H 0 0 {6,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4049,9 +3619,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4059,28 +3626,28 @@ label = "C6H15Nq", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {6,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 C 0 {3,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {7,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 N 0 1 {4,S} {21,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4093,53 +3660,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 101, - label = "C6H15Nr", - molecule = -""" -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 N 0 {2,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([38.694,48.237,57.361,65.224,77.378,86.82,100.309],'cal/(mol*K)'), - H298 = (-34.649,'kcal/mol'), - S298 = (97.212,'cal/(mol*K)'), - ), - shortDesc = u"""2-hexanamine, (�)""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4147,28 +3667,28 @@ label = "C6H15Ns", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {7,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 N 0 1 {4,S} {6,S} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4181,9 +3701,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4191,28 +3708,28 @@ label = "C6H15Nt", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {11,S} -3 C 0 {2,S} {4,S} {7,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {3,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {5,S} {11,S} {12,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {3,S} {13,S} {14,S} {15,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 N 0 1 {1,S} {6,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4225,9 +3742,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4235,28 +3749,28 @@ label = "C6H15Nu", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {7,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {4,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {2,S} {13,S} {14,S} {15,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 N 0 1 {3,S} {6,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4269,9 +3783,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4279,28 +3790,28 @@ label = "C6H15Nv", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {7,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {5,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 N 0 1 {3,S} {6,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4313,9 +3824,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4323,28 +3831,28 @@ label = "C6H15Nw", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {11,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {3,S} {17,S} {18,S} {19,S} -7 C 0 {3,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {13,S} {14,S} {15,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {2,S} {10,S} {11,S} {12,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 N 0 1 {1,S} {6,S} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4357,9 +3865,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4367,28 +3872,28 @@ label = "C6H15Nx", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {11,S} -3 C 0 {2,S} {4,S} {7,S} {12,S} -4 C 0 {3,S} {5,S} {6,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {4,S} {17,S} {18,S} {19,S} -7 C 0 {3,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {7,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 N 0 1 {2,S} {6,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4401,9 +3906,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4411,28 +3913,28 @@ label = "C6H15Ny", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {4,S} {17,S} {18,S} {19,S} -7 C 0 {4,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 N 0 1 {2,S} {6,S} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4445,9 +3947,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4455,28 +3954,28 @@ label = "C6H15Nz", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 N 0 {1,S} {4,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {5,S} {10,S} {11,S} +3 C 0 0 {1,S} {7,S} {14,S} {15,S} +4 C 0 0 {6,S} {7,S} {12,S} {13,S} +5 C 0 0 {2,S} {19,S} {20,S} {21,S} +6 C 0 0 {4,S} {16,S} {17,S} {18,S} +7 N 0 1 {3,S} {4,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {5,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4489,9 +3988,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4499,28 +3995,28 @@ label = "C6H15Naa", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 N 0 {1,S} {4,S} {13,S} -4 C 0 {3,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 C 0 {4,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {6,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {2,S} {19,S} {20,S} {21,S} +6 C 0 0 {3,S} {13,S} {14,S} {15,S} +7 N 0 1 {1,S} {3,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {6,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {5,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4533,9 +4029,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4543,28 +4036,28 @@ label = "C6H15Nbb", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 N 0 {1,S} {4,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {7,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {5,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {7,S} {11,S} {12,S} +3 C 0 0 {6,S} {7,S} {9,S} {10,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {1,S} {19,S} {20,S} {21,S} +6 C 0 0 {3,S} {13,S} {14,S} {15,S} +7 N 0 1 {2,S} {3,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {6,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {5,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4577,9 +4070,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4587,28 +4077,28 @@ label = "C6H15Ncc", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 N 0 {1,S} {4,S} {13,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {4,S} {17,S} {18,S} {19,S} -7 C 0 {4,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {7,S} +2 C 0 0 {6,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {13,S} {14,S} {15,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {1,S} {19,S} {20,S} {21,S} +6 C 0 0 {2,S} {10,S} {11,S} {12,S} +7 N 0 1 {1,S} {2,S} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {6,S} +11 H 0 0 {6,S} +12 H 0 0 {6,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {5,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4621,9 +4111,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4631,28 +4118,28 @@ label = "C6H15Ndd", molecule = """ -1 C 0 {2,S} {4,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 N 0 {1,S} {5,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {3,S} {5,S} {8,S} {9,S} +2 C 0 0 {4,S} {6,S} {10,S} {11,S} +3 C 0 0 {1,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {7,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {19,S} {20,S} {21,S} +7 N 0 1 {3,S} {4,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4665,9 +4152,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4675,28 +4159,28 @@ label = "C6H15Nee", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {12,S} {13,S} {14,S} -4 N 0 {1,S} {5,S} {15,S} -5 C 0 {4,S} {6,S} {7,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {5,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {5,S} {6,S} {7,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {19,S} {20,S} {21,S} +7 N 0 1 {1,S} {2,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4709,9 +4193,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4719,28 +4200,28 @@ label = "C6H15Nff", molecule = """ -1 C 0 {2,S} {4,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 N 0 {1,S} {5,S} {15,S} -5 C 0 {4,S} {6,S} {7,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {5,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {3,S} {6,S} {9,S} {10,S} +3 C 0 0 {2,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {1,S} {19,S} {20,S} {21,S} +6 C 0 0 {2,S} {13,S} {14,S} {15,S} +7 N 0 1 {1,S} {3,S} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {6,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {5,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4753,53 +4234,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 116, - label = "C6H15Ngg", - molecule = -""" -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 N 0 {1,S} {4,S} {13,S} -4 C 0 {3,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 C 0 {4,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([38.154,48.772,58.789,67.126,79.164,88.158,102.117],'cal/(mol*K)'), - H298 = (-28.934,'kcal/mol'), - S298 = (99.33,'cal/(mol*K)'), - ), - shortDesc = u"""N-ethyl-2-butanamine, (�)""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4807,28 +4241,28 @@ label = "C6H15Nhh", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 C 0 {2,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {8,S} {9,S} +2 C 0 0 {1,S} {7,S} {10,S} {11,S} +3 C 0 0 {5,S} {7,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {3,S} {17,S} {18,S} {19,S} +6 C 0 0 {7,S} {20,S} {21,S} {22,S} +7 N 0 1 {2,S} {3,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4841,9 +4275,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4851,28 +4282,28 @@ label = "C6H15Nii", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 C 0 {3,S} {15,S} {16,S} {17,S} -6 C 0 {2,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {5,S} {7,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {2,S} {17,S} {18,S} {19,S} +6 C 0 0 {7,S} {20,S} {21,S} {22,S} +7 N 0 1 {1,S} {2,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4885,9 +4316,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4895,28 +4323,28 @@ label = "C6H15Njj", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {2,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {10,S} {11,S} +3 C 0 0 {1,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {7,S} {17,S} {18,S} {19,S} +6 C 0 0 {7,S} {20,S} {21,S} {22,S} +7 N 0 1 {3,S} {5,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4929,9 +4357,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4939,28 +4364,28 @@ label = "C6H15Nkk", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 C 0 {3,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {2,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {7,S} {17,S} {18,S} {19,S} +6 C 0 0 {7,S} {20,S} {21,S} {22,S} +7 N 0 1 {1,S} {5,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4973,9 +4398,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4983,28 +4405,28 @@ label = "C6H15Nll", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {6,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {4,S} {17,S} {18,S} {19,S} -7 C 0 {2,S} {20,S} {21,S} {22,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {7,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {7,S} {17,S} {18,S} {19,S} +6 C 0 0 {7,S} {20,S} {21,S} {22,S} +7 N 0 1 {2,S} {5,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5017,9 +4439,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5027,28 +4446,28 @@ label = "C6H15Nmm", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {19,S} -6 C 0 {5,S} {7,S} {11,S} {15,S} -7 C 0 {6,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 C 0 {6,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 H 0 {11,S} -15 C 0 {6,S} {16,S} {17,S} {18,S} -16 H 0 {15,S} -17 H 0 {15,S} -18 H 0 {15,S} -19 C 0 {5,S} {20,S} {21,S} {22,S} -20 H 0 {19,S} -21 H 0 {19,S} -22 H 0 {19,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {7,S} {17,S} {18,S} {19,S} +6 C 0 0 {7,S} {20,S} {21,S} {22,S} +7 N 0 1 {1,S} {5,S} {6,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5061,9 +4480,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5071,28 +4487,28 @@ label = "C6H15Nnn", molecule = """ -1 N 0 {2,S} {9,S} {16,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 C 0 {2,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} -9 C 0 {1,S} {10,S} {11,S} {12,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 C 0 {9,S} {13,S} {14,S} {15,S} -13 H 0 {12,S} -14 H 0 {12,S} -15 H 0 {12,S} -16 C 0 {1,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 C 0 {16,S} {20,S} {21,S} {22,S} -20 H 0 {19,S} -21 H 0 {19,S} -22 H 0 {19,S} +1 C 0 0 {4,S} {7,S} {8,S} {9,S} +2 C 0 0 {5,S} {7,S} {10,S} {11,S} +3 C 0 0 {6,S} {7,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {2,S} {17,S} {18,S} {19,S} +6 C 0 0 {3,S} {20,S} {21,S} {22,S} +7 N 0 1 {1,S} {2,S} {3,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5105,9 +4521,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5115,30 +4528,30 @@ label = "C6H15N3", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 C 0 {4,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 N 0 {7,S} {11,S} {22,S} -11 C 0 {10,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 C 0 {11,S} {15,S} {16,S} {17,S} -15 H 0 {14,S} -16 H 0 {14,S} -17 N 0 {14,S} {18,S} {19,S} -18 H 0 {17,S} -19 C 0 {17,S} {20,S} {21,S} {22,S} -20 H 0 {19,S} -21 H 0 {19,S} -22 C 0 {10,S} {19,S} {23,S} {24,S} -23 H 0 {22,S} -24 H 0 {22,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 0 0 {1,S} {5,S} {6,S} {7,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} +7 C 0 0 {4,S} {8,S} {9,S} {10,S} +8 H 0 0 {7,S} +9 H 0 0 {7,S} +10 N 0 1 {7,S} {11,S} {22,S} +11 C 0 0 {10,S} {12,S} {13,S} {14,S} +12 H 0 0 {11,S} +13 H 0 0 {11,S} +14 C 0 0 {11,S} {15,S} {16,S} {17,S} +15 H 0 0 {14,S} +16 H 0 0 {14,S} +17 N 0 1 {14,S} {18,S} {19,S} +18 H 0 0 {17,S} +19 C 0 0 {17,S} {20,S} {21,S} {22,S} +20 H 0 0 {19,S} +21 H 0 0 {19,S} +22 C 0 0 {10,S} {19,S} {23,S} {24,S} +23 H 0 0 {22,S} +24 H 0 0 {22,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5151,9 +4564,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5161,30 +4571,30 @@ label = "C6H16N2a", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 C 0 {4,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 C 0 {7,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 C 0 {10,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 C 0 {13,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 C 0 {16,S} {20,S} {21,S} {22,S} -20 H 0 {19,S} -21 H 0 {19,S} -22 N 0 {19,S} {23,S} {24,S} -23 H 0 {22,S} -24 H 0 {22,S} +1 C 0 0 {2,S} {3,S} {11,S} {12,S} +2 C 0 0 {1,S} {4,S} {13,S} {14,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {6,S} {15,S} {16,S} +5 C 0 0 {3,S} {7,S} {17,S} {18,S} +6 C 0 0 {4,S} {8,S} {19,S} {20,S} +7 N 0 1 {5,S} {21,S} {22,S} +8 N 0 1 {6,S} {23,S} {24,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} +23 H 0 0 {8,S} +24 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5197,9 +4607,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5207,30 +4614,30 @@ label = "C6H16N2b", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {16,S} -9 C 0 {8,S} {10,S} {11,S} {12,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 C 0 {9,S} {13,S} {14,S} {15,S} -13 H 0 {12,S} -14 H 0 {12,S} -15 H 0 {12,S} -16 C 0 {8,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 C 0 {16,S} {20,S} {21,S} {22,S} -20 H 0 {19,S} -21 H 0 {19,S} -22 N 0 {19,S} {23,S} {24,S} -23 H 0 {22,S} -24 H 0 {22,S} +1 C 0 0 {4,S} {7,S} {13,S} {14,S} +2 C 0 0 {5,S} {7,S} {9,S} {10,S} +3 C 0 0 {6,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {8,S} {15,S} {16,S} +5 C 0 0 {2,S} {17,S} {18,S} {19,S} +6 C 0 0 {3,S} {20,S} {21,S} {22,S} +7 N 0 1 {1,S} {2,S} {3,S} +8 N 0 1 {4,S} {23,S} {24,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {1,S} +14 H 0 0 {1,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} +23 H 0 0 {8,S} +24 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5243,9 +4650,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5253,30 +4657,30 @@ label = "C6H16N2c", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,S} {10,S} -9 H 0 {8,S} -10 C 0 {8,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 C 0 {10,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 N 0 {13,S} {17,S} {18,S} -17 H 0 {16,S} -18 C 0 {16,S} {19,S} {20,S} {21,S} -19 H 0 {18,S} -20 H 0 {18,S} -21 C 0 {18,S} {22,S} {23,S} {24,S} -22 H 0 {21,S} -23 H 0 {21,S} -24 H 0 {21,S} +1 C 0 0 {2,S} {7,S} {11,S} {12,S} +2 C 0 0 {1,S} {8,S} {13,S} {14,S} +3 C 0 0 {5,S} {7,S} {9,S} {10,S} +4 C 0 0 {6,S} {8,S} {15,S} {16,S} +5 C 0 0 {3,S} {17,S} {18,S} {19,S} +6 C 0 0 {4,S} {20,S} {21,S} {22,S} +7 N 0 1 {1,S} {3,S} {23,S} +8 N 0 1 {2,S} {4,S} {24,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} +23 H 0 0 {7,S} +24 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5289,9 +4693,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5299,30 +4700,30 @@ label = "C6H16N2d", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {9,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {6,S} {7,S} {8,S} {9,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} -9 N 0 {1,S} {5,S} {10,S} -10 C 0 {9,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 C 0 {10,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 N 0 {13,S} {17,S} {21,S} -17 C 0 {16,S} {18,S} {19,S} {20,S} -18 H 0 {17,S} -19 H 0 {17,S} -20 H 0 {17,S} -21 C 0 {16,S} {22,S} {23,S} {24,S} -22 H 0 {21,S} -23 H 0 {21,S} -24 H 0 {21,S} +1 C 0 0 {2,S} {7,S} {9,S} {10,S} +2 C 0 0 {1,S} {8,S} {11,S} {12,S} +3 C 0 0 {7,S} {13,S} {14,S} {15,S} +4 C 0 0 {7,S} {16,S} {17,S} {18,S} +5 C 0 0 {8,S} {19,S} {20,S} {21,S} +6 C 0 0 {8,S} {22,S} {23,S} {24,S} +7 N 0 1 {1,S} {3,S} {4,S} +8 N 0 1 {2,S} {5,S} {6,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {5,S} +22 H 0 0 {6,S} +23 H 0 0 {6,S} +24 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5335,9 +4736,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5345,30 +4743,30 @@ label = "C6H16N2e", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 C 0 {8,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 N 0 {11,S} {15,S} {16,S} -15 H 0 {14,S} -16 C 0 {14,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 C 0 {16,S} {20,S} {21,S} {22,S} -20 H 0 {19,S} -21 H 0 {19,S} -22 N 0 {19,S} {23,S} {24,S} -23 H 0 {22,S} -24 H 0 {22,S} +1 C 0 0 {2,S} {3,S} {11,S} {12,S} +2 C 0 0 {1,S} {6,S} {9,S} {10,S} +3 C 0 0 {1,S} {7,S} {13,S} {14,S} +4 C 0 0 {5,S} {7,S} {15,S} {16,S} +5 C 0 0 {4,S} {8,S} {17,S} {18,S} +6 C 0 0 {2,S} {19,S} {20,S} {21,S} +7 N 0 1 {3,S} {4,S} {22,S} +8 N 0 1 {5,S} {23,S} {24,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} +23 H 0 0 {8,S} +24 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5381,9 +4779,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5391,30 +4786,30 @@ label = "C6H16N2f", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 C 0 {4,S} {8,S} {9,S} {13,S} -8 H 0 {7,S} -9 C 0 {7,S} {10,S} {11,S} {12,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 H 0 {9,S} -13 C 0 {7,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 C 0 {13,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 C 0 {16,S} {20,S} {21,S} {22,S} -20 H 0 {19,S} -21 H 0 {19,S} -22 N 0 {19,S} {23,S} {24,S} -23 H 0 {22,S} -24 H 0 {22,S} +1 C 0 0 {2,S} {4,S} {6,S} {9,S} +2 C 0 0 {1,S} {3,S} {10,S} {11,S} +3 C 0 0 {2,S} {5,S} {12,S} {13,S} +4 C 0 0 {1,S} {7,S} {14,S} {15,S} +5 C 0 0 {3,S} {8,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 N 0 1 {4,S} {21,S} {22,S} +8 N 0 1 {5,S} {23,S} {24,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} +23 H 0 0 {8,S} +24 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5427,9 +4822,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5437,30 +4829,30 @@ label = "C6H16N2g", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {11,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 N 0 {5,S} {12,S} {13,S} -12 H 0 {11,S} -13 C 0 {11,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 C 0 {13,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 C 0 {16,S} {20,S} {21,S} {22,S} -20 H 0 {19,S} -21 H 0 {19,S} -22 N 0 {19,S} {23,S} {24,S} -23 H 0 {22,S} -24 H 0 {22,S} +1 C 0 0 {5,S} {6,S} {7,S} {9,S} +2 C 0 0 {3,S} {4,S} {10,S} {11,S} +3 C 0 0 {2,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {8,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {1,S} {19,S} {20,S} {21,S} +7 N 0 1 {1,S} {3,S} {22,S} +8 N 0 1 {4,S} {23,S} {24,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} +23 H 0 0 {8,S} +24 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5473,9 +4865,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5483,30 +4872,30 @@ label = "C6H16N2h", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 N 0 {8,S} {12,S} {13,S} -12 H 0 {11,S} -13 C 0 {11,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 C 0 {13,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 C 0 {16,S} {20,S} {21,S} {22,S} -20 H 0 {19,S} -21 H 0 {19,S} -22 N 0 {19,S} {23,S} {24,S} -23 H 0 {22,S} -24 H 0 {22,S} +1 C 0 0 {4,S} {5,S} {11,S} {12,S} +2 C 0 0 {3,S} {6,S} {9,S} {10,S} +3 C 0 0 {2,S} {7,S} {13,S} {14,S} +4 C 0 0 {1,S} {7,S} {15,S} {16,S} +5 C 0 0 {1,S} {8,S} {17,S} {18,S} +6 C 0 0 {2,S} {19,S} {20,S} {21,S} +7 N 0 1 {3,S} {4,S} {22,S} +8 N 0 1 {5,S} {23,S} {24,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} +23 H 0 0 {8,S} +24 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5519,9 +4908,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5529,30 +4915,30 @@ label = "C6H16N2i", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 C 0 {7,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 C 0 {10,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 N 0 {13,S} {17,S} {21,S} -17 C 0 {16,S} {18,S} {19,S} {20,S} -18 H 0 {17,S} -19 H 0 {17,S} -20 H 0 {17,S} -21 C 0 {16,S} {22,S} {23,S} {24,S} -22 H 0 {21,S} -23 H 0 {21,S} -24 H 0 {21,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {7,S} {13,S} {14,S} +3 C 0 0 {1,S} {8,S} {11,S} {12,S} +4 C 0 0 {7,S} {18,S} {19,S} {20,S} +5 C 0 0 {7,S} {21,S} {22,S} {23,S} +6 C 0 0 {8,S} {15,S} {16,S} {17,S} +7 N 0 1 {2,S} {4,S} {5,S} +8 N 0 1 {3,S} {6,S} {24,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 H 0 0 {4,S} +21 H 0 0 {5,S} +22 H 0 0 {5,S} +23 H 0 0 {5,S} +24 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5565,9 +4951,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5575,30 +4958,30 @@ label = "C6H16N2j", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {10,S} {13,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} -10 N 0 {5,S} {11,S} {12,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 C 0 {5,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 C 0 {13,S} {17,S} {18,S} {21,S} -17 H 0 {16,S} -18 N 0 {16,S} {19,S} {20,S} -19 H 0 {18,S} -20 H 0 {18,S} -21 C 0 {16,S} {22,S} {23,S} {24,S} -22 H 0 {21,S} -23 H 0 {21,S} -24 H 0 {21,S} +1 C 0 0 {3,S} {4,S} {5,S} {7,S} +2 C 0 0 {3,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 N 0 1 {1,S} {21,S} {22,S} +8 N 0 1 {2,S} {23,S} {24,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {7,S} +23 H 0 0 {8,S} +24 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5611,9 +4994,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5621,34 +5001,34 @@ label = "C6H18N4", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 C 0 {4,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 N 0 {7,S} {11,S} {12,S} -11 H 0 {10,S} -12 C 0 {10,S} {13,S} {14,S} {15,S} -13 H 0 {12,S} -14 H 0 {12,S} -15 C 0 {12,S} {16,S} {17,S} {18,S} -16 H 0 {15,S} -17 H 0 {15,S} -18 N 0 {15,S} {19,S} {20,S} -19 H 0 {18,S} -20 C 0 {18,S} {21,S} {22,S} {23,S} -21 H 0 {20,S} -22 H 0 {20,S} -23 C 0 {20,S} {24,S} {25,S} {26,S} -24 H 0 {23,S} -25 H 0 {23,S} -26 N 0 {23,S} {27,S} {28,S} -27 H 0 {26,S} -28 H 0 {26,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 0 0 {1,S} {5,S} {6,S} {7,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} +7 C 0 0 {4,S} {8,S} {9,S} {10,S} +8 H 0 0 {7,S} +9 H 0 0 {7,S} +10 N 0 1 {7,S} {11,S} {12,S} +11 H 0 0 {10,S} +12 C 0 0 {10,S} {13,S} {14,S} {15,S} +13 H 0 0 {12,S} +14 H 0 0 {12,S} +15 C 0 0 {12,S} {16,S} {17,S} {18,S} +16 H 0 0 {15,S} +17 H 0 0 {15,S} +18 N 0 1 {15,S} {19,S} {20,S} +19 H 0 0 {18,S} +20 C 0 0 {18,S} {21,S} {22,S} {23,S} +21 H 0 0 {20,S} +22 H 0 0 {20,S} +23 C 0 0 {20,S} {24,S} {25,S} {26,S} +24 H 0 0 {23,S} +25 H 0 0 {23,S} +26 N 0 1 {23,S} {27,S} {28,S} +27 H 0 0 {26,S} +28 H 0 0 {26,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5661,8 +5041,87 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], +) + +entry( + index = 136, + label = "CH3CHNH2", + molecule = +""" +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([17.4185,20.6221,23.6417,26.2968,30.6212,33.9675,39.4489],'cal/(mol*K)'), + H298 = (28.75,'kcal/mol'), + S298 = (70.02,'cal/(mol*K)'), + ), + shortDesc = u"""1-Aminoeth-1-yl radical, C[CH]N""", + longDesc = +u""" + +""", +) + +entry( + index = 137, + label = "CH2=CHNH2", + molecule = +""" +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 N 0 1 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([15.05,18.62,21.69,24.24,28.21,31.21,36.12],'cal/(mol*K)'), + H298 = (14.17,'kcal/mol'), + S298 = (62.17,'cal/(mol*K)'), + ), + shortDesc = u"""C=CN""", + longDesc = +u""" + +""", +) + +entry( + index = 138, + label = "CH3CH=NH2", + molecule = +""" +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 N 0 1 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.98,17.32,20.49,23.26,27.71,31.05,36.29],'cal/(mol*K)'), + H298 = (10.65,'kcal/mol'), + S298 = (62.65,'cal/(mol*K)'), + ), + shortDesc = u"""C=CN""", + longDesc = +u""" + +""", ) diff --git a/input/thermo/libraries/CHO.py b/input/thermo/libraries/CHO.py index 110082e245..e5d247b674 100644 --- a/input/thermo/libraries/CHO.py +++ b/input/thermo/libraries/CHO.py @@ -9,17 +9,15 @@ Table 38. Enthalpy of Formation of Gas - Organic Compounds Table 46. Entropy of Gas - Organic Compounds """ -recommended = False - entry( index = 1, label = "CH2O", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -32,9 +30,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -42,11 +37,11 @@ label = "CH2O2", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {1,S} +5 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -59,9 +54,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -69,12 +61,12 @@ label = "CH4O", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -87,9 +79,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -97,11 +86,11 @@ label = "C2H2O", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -114,9 +103,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -124,14 +110,14 @@ label = "C2H2O4", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {7,S} -5 O 0 {1,D} -6 O 0 {1,S} {8,S} -7 H 0 {4,S} -8 H 0 {6,S} +1 C 0 0 {2,S} {5,D} {6,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 O 0 2 {2,S} {7,S} +5 O 0 2 {1,D} +6 O 0 2 {1,S} {8,S} +7 H 0 0 {4,S} +8 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -144,9 +130,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -154,13 +137,13 @@ label = "C2H4Oa", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 O 0 {1,D} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -173,9 +156,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -183,13 +163,13 @@ label = "C2H4Ob", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {1,S} {2,S} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -202,9 +182,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -212,14 +189,14 @@ label = "C2H4O2a", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 O 0 {1,D} -4 O 0 {1,S} {8,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -232,9 +209,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -242,14 +216,14 @@ label = "C2H4O2b", molecule = """ -1 C 0 {2,D} {3,S} {5,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {6,S} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {4,S} -7 H 0 {4,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -262,9 +236,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -272,15 +243,15 @@ label = "C2H6Oa", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 O 0 {1,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -293,9 +264,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -303,15 +271,15 @@ label = "C2H6Ob", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -324,9 +292,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -334,16 +299,16 @@ label = "C2H6O2", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 O 0 {1,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 0 2 {2,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -356,9 +321,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -366,14 +328,14 @@ label = "C3H4Oa", molecule = """ -1 C 0 {2,D} {3,S} {5,S} -2 O 0 {1,D} -3 C 0 {1,S} {4,D} {6,S} -4 C 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 0 {1,S} {5,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -386,9 +348,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -396,14 +355,14 @@ label = "C3H4Ob", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 O 0 {1,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,T} +3 O 0 2 {1,S} {7,S} +4 C 0 0 {2,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -416,9 +375,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -426,15 +382,15 @@ label = "C3H4O2a", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {7,S} {8,S} -4 O 0 {1,D} -5 O 0 {1,S} {9,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,S} {6,D} +3 C 0 0 {1,D} {7,S} {8,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -447,9 +403,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -457,15 +410,15 @@ label = "C3H4O2b", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {5,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 O 0 {2,S} {4,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -478,9 +431,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -488,15 +438,15 @@ label = "C3H4O2c", molecule = """ -1 C 0 {2,D} {3,S} {6,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,D} {7,S} -5 C 0 {4,D} {8,S} {9,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {5,S} -9 H 0 {5,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,S} {8,D} {9,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -509,9 +459,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -519,16 +466,16 @@ label = "C3H4O3a", molecule = """ -1 C 0 {2,S} {5,S} {6,D} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 O 0 {1,S} {4,S} -6 O 0 {1,D} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {4,S} {5,S} {10,D} +4 O 0 2 {1,S} {3,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -541,9 +488,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -551,16 +495,16 @@ label = "C3H4O3b", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 C 0 {2,S} {7,S} {8,S} {9,S} -5 O 0 {1,D} -6 O 0 {1,S} {10,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {6,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,S} {9,D} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {2,D} +9 O 0 2 {3,D} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -573,9 +517,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -583,16 +524,16 @@ label = "C3H6Oa", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 O 0 {1,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -605,9 +546,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -615,16 +553,16 @@ label = "C3H6Ob", molecule = """ -1 C 0 {2,D} {3,S} {5,S} -2 C 0 {1,D} {6,S} {7,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,D} {4,S} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -637,9 +575,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -647,16 +582,16 @@ label = "C3H6Oc", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {1,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -669,9 +604,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -679,16 +611,16 @@ label = "C3H6Od", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -701,9 +633,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -711,16 +640,16 @@ label = "C3H6Oe", molecule = """ -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {1,S} {2,S} {4,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -733,9 +662,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -743,16 +669,16 @@ label = "C3H6Of", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {1,S} {3,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -765,9 +691,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -775,17 +698,17 @@ label = "C3H6O2a", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {1,D} -5 O 0 {1,S} {11,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -798,9 +721,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -808,17 +728,17 @@ label = "C3H6O2b", molecule = """ -1 C 0 {2,D} {3,S} {6,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -831,9 +751,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -841,17 +758,17 @@ label = "C3H6O2c", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -864,9 +781,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -874,18 +788,18 @@ label = "C3H6O3a", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 O 0 {2,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 O 0 {1,D} -6 O 0 {1,S} {12,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 O 0 2 {3,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -898,9 +812,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -908,18 +819,18 @@ label = "C3H6O3b", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {12,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,D} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {3,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -932,9 +843,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -942,18 +850,18 @@ label = "C3H8Oa", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {1,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -966,9 +874,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -976,18 +881,18 @@ label = "C3H8Ob", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 O 0 {1,S} {12,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1000,9 +905,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1010,18 +912,18 @@ label = "C3H8Oc", molecule = """ -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1034,9 +936,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1044,19 +943,19 @@ label = "C3H8O2a", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {3,S} +5 O 0 2 {2,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1069,9 +968,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1079,19 +975,19 @@ label = "C3H8O2b", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {5,S} {11,S} {12,S} {13,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1104,9 +1000,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1114,19 +1007,19 @@ label = "C3H8O2c", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {12,S} -5 O 0 {1,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 O 0 2 {2,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1139,9 +1032,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1149,19 +1039,19 @@ label = "C3H8O2d", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 O 0 {1,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,S} {11,S} +4 O 0 2 {3,S} {12,S} +5 O 0 2 {2,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1174,9 +1064,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1184,20 +1071,20 @@ label = "C3H8O3", molecule = """ -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {3,S} {6,S} {12,S} {13,S} -6 O 0 {5,S} {14,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} +1 O 0 2 {2,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,S} {5,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 C 0 0 {3,S} {6,S} {12,S} {13,S} +6 O 0 2 {5,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1210,9 +1097,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1220,15 +1104,15 @@ label = "C4H2O3", molecule = """ -1 C 0 {2,S} {5,S} {7,D} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,D} -4 C 0 {3,S} {5,D} {8,S} -5 C 0 {1,S} {4,D} {9,S} -6 O 0 {3,D} -7 O 0 {1,D} -8 H 0 {4,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {7,D} +2 O 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,S} {6,D} +4 C 0 0 {3,S} {5,D} {8,S} +5 C 0 0 {1,S} {4,D} {9,S} +6 O 0 2 {3,D} +7 O 0 2 {1,D} +8 H 0 0 {4,S} +9 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1241,9 +1125,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1251,15 +1132,15 @@ label = "C4H4O", molecule = """ -1 O 0 {2,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 H 0 {2,S} -4 C 0 {2,D} {5,S} {6,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,D} -7 H 0 {6,S} -8 C 0 {1,S} {6,D} {9,S} -9 H 0 {8,S} +1 O 0 2 {2,S} {8,S} +2 C 0 0 {1,S} {3,S} {4,D} +3 H 0 0 {2,S} +4 C 0 0 {2,D} {5,S} {6,S} +5 H 0 0 {4,S} +6 C 0 0 {4,S} {7,S} {8,D} +7 H 0 0 {6,S} +8 C 0 0 {1,S} {6,D} {9,S} +9 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1272,9 +1153,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1282,16 +1160,16 @@ label = "C4H4O2", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {5,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,S} {6,D} -5 O 0 {2,S} {4,S} -6 C 0 {4,D} {9,S} {10,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {6,S} -10 H 0 {6,S} +1 O 0 2 {2,D} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 0 0 {2,S} {4,S} {7,S} {8,S} +4 C 0 0 {3,S} {5,S} {6,D} +5 O 0 2 {2,S} {4,S} +6 C 0 0 {4,D} {9,S} {10,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {6,S} +10 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1304,9 +1182,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1314,17 +1189,17 @@ label = "C4H4O3", molecule = """ -1 C 0 {2,S} {5,S} {7,D} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,D} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 O 0 {3,D} -7 O 0 {1,D} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {7,D} +2 O 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,S} {6,D} +4 C 0 0 {3,S} {5,S} {8,S} {9,S} +5 C 0 0 {1,S} {4,S} {10,S} {11,S} +6 O 0 2 {3,D} +7 O 0 2 {1,D} +8 H 0 0 {4,S} +9 H 0 0 {4,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1337,9 +1212,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1347,18 +1219,18 @@ label = "C4H4O4a", molecule = """ -1 C 0 {2,S} {7,D} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {11,S} -7 O 0 {1,D} -8 O 0 {1,S} {12,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {6,S} -12 H 0 {8,S} +1 C 0 0 {2,S} {7,D} {8,S} +2 C 0 0 {1,S} {3,D} {9,S} +3 C 0 0 {2,D} {4,S} {10,S} +4 C 0 0 {3,S} {5,D} {6,S} +5 O 0 2 {4,D} +6 O 0 2 {4,S} {11,S} +7 O 0 2 {1,D} +8 O 0 2 {1,S} {12,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {6,S} +12 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1371,43 +1243,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 44, - label = "C4H4O4b", - molecule = -""" -1 C 0 {2,S} {7,D} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {11,S} -7 O 0 {1,D} -8 O 0 {1,S} {12,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {6,S} -12 H 0 {8,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([26.92,32.968,37.935,41.813,47.294,51.447,58.206],'cal/(mol*K)'), - H298 = (-161.519,'kcal/mol'), - S298 = (94.091,'cal/(mol*K)'), - ), - shortDesc = u"""maleic acid""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1415,17 +1250,17 @@ label = "C4H6Oa", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 O 0 {1,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 C 0 0 {3,S} {10,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 0 2 {4,D} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1438,9 +1273,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1448,17 +1280,17 @@ label = "C4H6Ob", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 C 0 {3,D} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {4,D} +3 C 0 0 {2,S} {8,D} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1471,9 +1303,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1481,17 +1310,17 @@ label = "C4H6Oc", molecule = """ -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {5,S} {9,S} -5 C 0 {1,S} {4,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {2,S} {3,D} {11,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1504,9 +1333,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1514,17 +1340,17 @@ label = "C4H6Od", molecule = """ -1 C 0 {2,D} {3,S} {6,S} -2 C 0 {1,D} {7,S} {8,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,D} {9,S} -5 C 0 {4,D} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,D} {5,S} {6,S} +2 C 0 0 {4,D} {5,S} {7,S} +3 C 0 0 {1,D} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1537,42 +1363,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 49, - label = "C4H6Oe", - molecule = -""" -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 O 0 {1,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([22.539,27.313,31.592,35.276,41.061,45.363,51.864],'cal/(mol*K)'), - H298 = (-25.811,'kcal/mol'), - S298 = (77.838,'cal/(mol*K)'), - ), - shortDesc = u"""crotonaldehyde""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1580,18 +1370,18 @@ label = "C4H6O2a", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 O 0 {4,S} {11,S} -6 O 0 {1,S} {12,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {2,S} {3,T} +5 O 0 2 {2,S} {11,S} +6 O 0 2 {1,S} {12,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1604,9 +1394,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1614,18 +1401,18 @@ label = "C4H6O2b", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 O 0 {2,S} {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,D} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1638,9 +1425,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1648,18 +1432,18 @@ label = "C4H6O2d", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 O 0 {1,D} -6 O 0 {1,S} {12,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,D} {9,S} +3 C 0 0 {2,D} {4,S} {10,S} +4 C 0 0 {3,S} {5,S} {11,D} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1672,9 +1456,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1682,18 +1463,18 @@ label = "C4H6O2e", molecule = """ -1 C 0 {2,D} {3,S} {7,S} -2 C 0 {1,D} {8,S} {9,S} -3 C 0 {1,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {12,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {1,S} {5,S} {9,D} +4 C 0 0 {2,D} {10,S} {11,S} +5 O 0 2 {3,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1706,9 +1487,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1716,18 +1494,18 @@ label = "C4H6O2f", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 O 0 {1,D} -6 O 0 {1,S} {12,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {4,D} +3 C 0 0 {2,S} {5,S} {9,D} +4 C 0 0 {2,D} {10,S} {11,S} +5 O 0 2 {3,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {3,D} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1740,9 +1518,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1750,18 +1525,18 @@ label = "C4H6O2g", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 O 0 {1,D} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {10,S} {11,S} {12,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {6,S} -11 H 0 {6,S} -12 H 0 {6,S} +1 C 0 0 {5,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,S} {4,D} {9,S} +3 C 0 0 {2,S} {5,S} {10,D} +4 C 0 0 {2,D} {11,S} {12,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1774,9 +1549,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1784,18 +1556,18 @@ label = "C4H6O2h", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,D} {10,S} -6 C 0 {5,D} {11,S} {12,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {5,S} -11 H 0 {6,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,D} +3 C 0 0 {4,D} {5,S} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 O 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {2,D} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1808,9 +1580,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1818,18 +1587,18 @@ label = "C4H6O2i", molecule = """ -1 C 0 {2,D} {3,S} {7,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {4,S} {6,D} {10,S} -6 C 0 {5,D} {11,S} {12,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {6,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {5,S} {11,D} {12,S} +5 O 0 2 {1,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1842,9 +1611,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1852,18 +1618,18 @@ label = "C4H6O2j", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {1,S} {2,S} {10,S} {11,S} -4 C 0 {1,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {12,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {1,S} {2,S} {9,S} {10,S} +4 C 0 0 {1,S} {5,S} {11,D} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 O 0 2 {4,D} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1876,43 +1642,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 59, - label = "C4H6O2k", - molecule = -""" -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 O 0 {1,D} -6 O 0 {1,S} {12,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([24.221,29.757,34.909,39.165,45.237,49.704,56.799],'cal/(mol*K)'), - H298 = (-85.533,'kcal/mol'), - S298 = (87.399,'cal/(mol*K)'), - ), - shortDesc = u"""crotonic acid""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1920,19 +1649,19 @@ label = "C4H6O3", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {7,D} -6 C 0 {5,S} {11,S} {12,S} {13,S} -7 O 0 {5,D} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {6,S} -12 H 0 {6,S} -13 H 0 {6,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,D} +4 O 0 2 {1,S} {5,S} +5 C 0 0 {4,S} {6,S} {7,D} +6 C 0 0 {5,S} {11,S} {12,S} {13,S} +7 O 0 2 {5,D} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {6,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1945,9 +1674,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1955,20 +1681,20 @@ label = "C4H6O4", molecule = """ -1 C 0 {2,S} {7,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {13,S} -7 O 0 {1,D} -8 O 0 {1,S} {14,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {6,S} -14 H 0 {8,S} +1 C 0 0 {2,S} {7,D} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,S} {11,S} {12,S} +4 C 0 0 {3,S} {5,D} {6,S} +5 O 0 2 {4,D} +6 O 0 2 {4,S} {13,S} +7 O 0 2 {1,D} +8 O 0 2 {1,S} {14,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1981,9 +1707,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1991,21 +1714,21 @@ label = "C4H6O5a", molecule = """ -1 C 0 {2,S} {8,D} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {14,S} -8 O 0 {1,D} -9 O 0 {1,S} {15,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} -15 H 0 {9,S} +1 C 0 0 {3,S} {5,S} {8,S} {9,S} +2 C 0 0 {4,S} {5,S} {10,S} {11,S} +3 C 0 0 {1,S} {7,S} {13,D} +4 C 0 0 {2,S} {6,S} {12,D} +5 O 0 2 {1,S} {2,S} +6 O 0 2 {4,S} {14,S} +7 O 0 2 {3,S} {15,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 O 0 2 {4,D} +13 O 0 2 {3,D} +14 H 0 0 {6,S} +15 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2018,9 +1741,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2028,21 +1748,21 @@ label = "C4H6O5b", molecule = """ -1 C 0 {2,S} {8,D} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 O 0 {2,S} {11,S} -4 C 0 {2,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {14,S} -8 O 0 {1,D} -9 O 0 {1,S} {15,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} -15 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {7,S} {12,D} +4 C 0 0 {2,S} {6,S} {11,D} +5 O 0 2 {1,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 O 0 2 {3,S} {15,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 O 0 2 {3,D} +13 H 0 0 {5,S} +14 H 0 0 {6,S} +15 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2055,9 +1775,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2065,22 +1782,22 @@ label = "C4H6O6", molecule = """ -1 C 0 {2,S} {9,D} {10,S} -2 C 0 {1,S} {3,S} {4,S} {11,S} -3 O 0 {2,S} {12,S} -4 C 0 {2,S} {5,S} {6,S} {13,S} -5 O 0 {4,S} {14,S} -6 C 0 {4,S} {7,D} {8,S} -7 O 0 {6,D} -8 O 0 {6,S} {15,S} -9 O 0 {1,D} -10 O 0 {1,S} {16,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {8,S} -16 H 0 {10,S} +1 C 0 0 {2,S} {9,D} {10,S} +2 C 0 0 {1,S} {3,S} {4,S} {11,S} +3 O 0 2 {2,S} {12,S} +4 C 0 0 {2,S} {5,S} {6,S} {13,S} +5 O 0 2 {4,S} {14,S} +6 C 0 0 {4,S} {7,D} {8,S} +7 O 0 2 {6,D} +8 O 0 2 {6,S} {15,S} +9 O 0 2 {1,D} +10 O 0 2 {1,S} {16,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {8,S} +16 H 0 0 {10,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2093,9 +1810,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2103,19 +1817,19 @@ label = "C4H8Oa", molecule = """ -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 C 0 {1,S} {2,S} {7,S} {8,S} -4 C 0 {2,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2128,9 +1842,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2138,19 +1849,19 @@ label = "C4H8Ob", molecule = """ -1 C 0 {2,D} {3,S} {6,S} -2 C 0 {1,D} {7,S} {8,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,D} {5,S} {11,S} +4 C 0 0 {3,D} {12,S} {13,S} +5 O 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2163,9 +1874,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2173,19 +1881,19 @@ label = "C4H8Oc", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 C 0 {4,D} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {5,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {3,D} {12,S} {13,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2198,9 +1906,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2208,19 +1913,19 @@ label = "C4H8Od", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2233,9 +1938,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2243,19 +1945,19 @@ label = "C4H8Oe", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 O 0 {1,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2268,9 +1970,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2278,19 +1977,19 @@ label = "C4H8Of", molecule = """ -1 C 0 {2,S} {3,S} {6,S} {7,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {3,S} {13,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2303,9 +2002,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2313,19 +2009,19 @@ label = "C4H8Og", molecule = """ -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {1,S} {4,S} {12,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2338,9 +2034,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2348,20 +2041,20 @@ label = "C4H8O2a", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,D} -6 O 0 {1,S} {14,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {5,S} {13,D} +5 O 0 2 {4,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2374,9 +2067,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2384,20 +2074,20 @@ label = "C4H8O2b", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 O 0 {1,D} -6 O 0 {1,S} {14,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {5,S} {13,D} +5 O 0 2 {4,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2410,9 +2100,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2420,20 +2107,20 @@ label = "C4H8O2c", molecule = """ -1 C 0 {2,D} {3,S} {7,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {9,S} -5 C 0 {4,S} {6,S} {10,S} {11,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,D} {14,S} +5 O 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2446,9 +2133,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2456,20 +2140,20 @@ label = "C4H8O2d", molecule = """ -1 C 0 {2,D} {3,S} {7,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {8,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 C 0 {4,S} {12,S} {13,S} {14,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,D} {14,S} +5 O 0 2 {1,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2482,9 +2166,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2492,20 +2173,20 @@ label = "C4H8O2e", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {10,S} {11,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {3,S} {5,S} {14,D} +5 O 0 2 {1,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2518,9 +2199,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2528,20 +2206,20 @@ label = "C4H8O2f", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {1,D} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {5,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {5,S} {14,D} +5 O 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2554,9 +2232,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2564,20 +2239,20 @@ label = "C4H8O2g", molecule = """ -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {1,S} {5,S} {13,S} {14,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {5,S} {7,S} {8,S} +2 C 0 0 {1,S} {6,S} {9,S} {10,S} +3 C 0 0 {4,S} {6,S} {11,S} {12,S} +4 C 0 0 {3,S} {5,S} {13,S} {14,S} +5 O 0 2 {1,S} {4,S} +6 O 0 2 {2,S} {3,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2590,9 +2265,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2600,20 +2272,20 @@ label = "C4H8O2i", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 O 0 {1,S} {14,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {1,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2626,9 +2298,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2636,21 +2305,21 @@ label = "C4H10Oa", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {1,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {3,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2663,9 +2332,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2673,21 +2339,21 @@ label = "C4H10Ob", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 O 0 {1,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2700,9 +2366,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2710,21 +2373,21 @@ label = "C4H10Oc", molecule = """ -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {1,S} {15,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2737,9 +2400,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2747,21 +2407,21 @@ label = "C4H10Od", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 O 0 {1,S} {15,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2774,9 +2434,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2784,21 +2441,21 @@ label = "C4H10Oe", molecule = """ -1 C 0 {2,S} {3,S} {6,S} {7,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2811,9 +2468,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2821,21 +2475,21 @@ label = "C4H10Of", molecule = """ -1 C 0 {2,S} {4,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2848,9 +2502,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2858,21 +2509,21 @@ label = "C4H10Og", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2885,46 +2536,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 87, - label = "C4H10Oj", - molecule = -""" -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([27.29,34.171,40.246,45.371,53.229,59.097,68.313],'cal/(mol*K)'), - H298 = (-69.472,'kcal/mol'), - S298 = (83.504,'cal/(mol*K)'), - ), - shortDesc = u"""()-2-butanol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2932,22 +2543,22 @@ label = "C4H10O2a", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 O 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {6,S} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2960,9 +2571,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2970,22 +2578,22 @@ label = "C4H10O2b", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {6,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {5,S} {7,S} {8,S} +2 C 0 0 {1,S} {6,S} {9,S} {10,S} +3 C 0 0 {5,S} {11,S} {12,S} {13,S} +4 C 0 0 {6,S} {14,S} {15,S} {16,S} +5 O 0 2 {1,S} {3,S} +6 O 0 2 {2,S} {4,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2998,9 +2606,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3008,22 +2613,22 @@ label = "C4H10O2c", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {9,S} {10,S} +2 C 0 0 {4,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {2,S} +6 O 0 2 {3,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3036,9 +2641,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3046,22 +2648,22 @@ label = "C4H10O2d", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {2,S} {15,S} -6 O 0 {1,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 O 0 2 {3,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3074,9 +2676,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3084,22 +2683,22 @@ label = "C4H10O2e", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 O 0 {1,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {15,S} +6 O 0 2 {3,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3112,9 +2711,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3122,22 +2718,22 @@ label = "C4H10O2f", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {15,S} -6 O 0 {1,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {5,S} {13,S} {14,S} +5 O 0 2 {4,S} {15,S} +6 O 0 2 {3,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3150,9 +2746,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3160,22 +2753,22 @@ label = "C4H10O2i", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 O 0 {2,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {1,S} {16,S} +6 O 0 2 {2,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3188,47 +2781,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 95, - label = "C4H10O2j", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {15,S} -6 O 0 {2,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([29.556,36.32,42.901,48.516,56.824,62.995,72.038],'cal/(mol*K)'), - H298 = (-104.115,'kcal/mol'), - S298 = (96.559,'cal/(mol*K)'), - ), - shortDesc = u"""1-methyl-1,3-propanediol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3236,22 +2788,22 @@ label = "C4H10O2l", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 C 0 {3,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 O 0 2 {1,S} {4,S} +6 O 0 2 {2,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3264,9 +2816,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3274,22 +2823,22 @@ label = "C4H10O2m", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {6,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 O 0 {4,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {4,S} +6 O 0 2 {1,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3302,9 +2851,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3312,22 +2858,22 @@ label = "C4H10O2q", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 O 0 {2,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {5,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 O 0 2 {1,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3340,85 +2886,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 99, - label = "C4H10O2r", - molecule = -""" -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 O 0 {1,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([29.506,36.341,43.001,48.672,57.003,63.124,72.185],'cal/(mol*K)'), - H298 = (-108.527,'kcal/mol'), - S298 = (89.663,'cal/(mol*K)'), - ), - shortDesc = u"""(R)-(-)-1,3-butanediol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 100, - label = "C4H10O2s", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 O 0 {4,S} {13,S} -6 C 0 {3,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([29.882,37.062,43.611,49.106,57.331,63.501,72.346],'cal/(mol*K)'), - H298 = (-95.599,'kcal/mol'), - S298 = (95.234,'cal/(mol*K)'), - ), - shortDesc = u"""(S)-(+)-2-methoxypropanol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3426,22 +2893,22 @@ label = "C4H10O2t", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 O 0 {3,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {6,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {4,S} +6 O 0 2 {2,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3454,47 +2921,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 102, - label = "C4H10O2u", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {6,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 O 0 {4,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([29.882,37.062,43.611,49.106,57.331,63.501,72.346],'cal/(mol*K)'), - H298 = (-95.599,'kcal/mol'), - S298 = (95.234,'cal/(mol*K)'), - ), - shortDesc = u"""(S)-(+)-1-methoxy-2-propanol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3502,22 +2928,22 @@ label = "C4H10O2w", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {13,S} -5 C 0 {2,S} {6,S} {14,S} {15,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 O 0 2 {2,S} {15,S} +6 O 0 2 {3,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3530,9 +2956,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3540,22 +2963,22 @@ label = "C4H10O2x", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 O 0 {5,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 O 0 2 {2,S} {4,S} +6 O 0 2 {3,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3568,9 +2991,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3578,23 +2998,23 @@ label = "C4H10O3", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 O 0 {5,S} {16,S} -7 O 0 {1,S} {17,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {3,S} {10,S} {11,S} +3 O 0 2 {2,S} {4,S} +4 C 0 0 {3,S} {5,S} {12,S} {13,S} +5 C 0 0 {4,S} {6,S} {14,S} {15,S} +6 O 0 2 {5,S} {16,S} +7 O 0 2 {1,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3607,9 +3027,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3617,17 +3034,17 @@ label = "C5H4O2", molecule = """ -1 O 0 {2,S} {10,S} -2 C 0 {1,S} {3,S} {6,D} -3 C 0 {2,S} {4,S} {5,D} -4 H 0 {3,S} -5 O 0 {3,D} -6 C 0 {2,D} {7,S} {8,S} -7 H 0 {6,S} -8 C 0 {6,S} {9,S} {10,D} -9 H 0 {8,S} -10 C 0 {1,S} {8,D} {11,S} -11 H 0 {10,S} +1 O 0 2 {2,S} {10,S} +2 C 0 0 {1,S} {3,S} {6,D} +3 C 0 0 {2,S} {4,S} {5,D} +4 H 0 0 {3,S} +5 O 0 2 {3,D} +6 C 0 0 {2,D} {7,S} {8,S} +7 H 0 0 {6,S} +8 C 0 0 {6,S} {9,S} {10,D} +9 H 0 0 {8,S} +10 C 0 0 {1,S} {8,D} {11,S} +11 H 0 0 {10,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3640,9 +3057,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3650,18 +3064,18 @@ label = "C5H6Oa", molecule = """ -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 C 0 {3,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {1,S} {5,D} {8,S} -8 H 0 {7,S} -9 C 0 {2,S} {10,S} {11,S} {12,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 H 0 {9,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {2,D} {4,S} {10,S} +4 C 0 0 {3,S} {5,D} {11,S} +5 C 0 0 {4,D} {6,S} {12,S} +6 O 0 2 {2,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3674,9 +3088,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3684,18 +3095,18 @@ label = "C5H6Ob", molecule = """ -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,S} {4,D} -3 H 0 {2,S} -4 C 0 {2,D} {5,S} {9,S} -5 C 0 {4,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {1,S} {5,D} {8,S} -8 H 0 {7,S} -9 C 0 {4,S} {10,S} {11,S} {12,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 H 0 {9,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {3,S} {4,D} +3 C 0 0 {2,S} {5,D} {10,S} +4 C 0 0 {2,D} {6,S} {11,S} +5 C 0 0 {3,D} {6,S} {12,S} +6 O 0 2 {4,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3708,9 +3119,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3718,19 +3126,19 @@ label = "C5H6O2", molecule = """ -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 C 0 {3,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {1,S} {5,D} {8,S} -8 H 0 {7,S} -9 C 0 {2,S} {10,S} {11,S} {12,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 O 0 {9,S} {13,S} -13 H 0 {12,S} +1 O 0 2 {2,S} {7,S} +2 C 0 0 {1,S} {3,D} {9,S} +3 C 0 0 {2,D} {4,S} {5,S} +4 H 0 0 {3,S} +5 C 0 0 {3,S} {6,S} {7,D} +6 H 0 0 {5,S} +7 C 0 0 {1,S} {5,D} {8,S} +8 H 0 0 {7,S} +9 C 0 0 {2,S} {10,S} {11,S} {12,S} +10 H 0 0 {9,S} +11 H 0 0 {9,S} +12 O 0 2 {9,S} {13,S} +13 H 0 0 {12,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3743,9 +3151,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3753,20 +3158,20 @@ label = "C5H6O3", molecule = """ -1 C 0 {2,S} {6,S} {8,D} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {7,D} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {1,S} {5,S} {13,S} {14,S} -7 O 0 {3,D} -8 O 0 {1,D} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {6,S} {8,D} +2 O 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,S} {7,D} +4 C 0 0 {3,S} {5,S} {9,S} {10,S} +5 C 0 0 {4,S} {6,S} {11,S} {12,S} +6 C 0 0 {1,S} {5,S} {13,S} {14,S} +7 O 0 2 {3,D} +8 O 0 2 {1,D} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3779,9 +3184,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3789,21 +3191,21 @@ label = "C5H6O4a", molecule = """ -1 C 0 {2,S} {8,D} {9,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,D} {5,S} {13,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {14,S} -8 O 0 {1,D} -9 O 0 {1,S} {15,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {7,S} -15 H 0 {9,S} +1 C 0 0 {2,S} {8,S} {9,S} {10,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {5,S} {11,S} +4 C 0 0 {2,S} {7,S} {13,D} +5 C 0 0 {3,S} {6,S} {12,D} +6 O 0 2 {5,S} {14,S} +7 O 0 2 {4,S} {15,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 O 0 2 {5,D} +13 O 0 2 {4,D} +14 H 0 0 {6,S} +15 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3816,9 +3218,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3826,21 +3225,21 @@ label = "C5H6O4b", molecule = """ -1 C 0 {2,S} {8,D} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {10,S} {11,S} -4 C 0 {2,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {14,S} -8 O 0 {1,D} -9 O 0 {1,S} {15,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} -15 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {5,D} +3 C 0 0 {1,S} {6,S} {10,D} +4 C 0 0 {2,S} {7,S} {11,D} +5 C 0 0 {2,D} {12,S} {13,S} +6 O 0 2 {3,S} {14,S} +7 O 0 2 {4,S} {15,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 O 0 2 {3,D} +11 O 0 2 {4,D} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} +15 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3853,9 +3252,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3863,20 +3259,20 @@ label = "C5H8Oa", molecule = """ -1 C 0 {2,S} {5,S} {6,D} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {1,S} {4,S} {13,S} {14,S} -6 O 0 {1,D} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {5,S} {12,S} {13,S} +5 C 0 0 {3,S} {4,S} {14,D} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3889,9 +3285,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3899,20 +3292,20 @@ label = "C5H8Ob", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {5,D} {6,S} -5 O 0 {4,D} -6 C 0 {4,S} {12,S} {13,S} {14,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {4,S} {5,D} +4 C 0 0 {2,S} {3,S} {12,D} +5 C 0 0 {3,D} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 O 0 2 {4,D} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3925,9 +3318,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3935,21 +3325,21 @@ label = "C5H8O2a", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 O 0 {1,D} -4 C 0 {1,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {7,D} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 O 0 {5,D} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {5,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {2,S} {14,D} +5 C 0 0 {1,S} {3,S} {15,D} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3962,9 +3352,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3972,21 +3359,21 @@ label = "C5H8O2b", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {7,D} {13,S} -7 C 0 {6,D} {14,S} {15,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {5,D} {12,S} +4 C 0 0 {2,S} {6,S} {13,D} +5 C 0 0 {3,D} {14,S} {15,S} +6 O 0 2 {1,S} {4,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3999,9 +3386,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4009,21 +3393,21 @@ label = "C5H8O2c", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,D} {7,S} -6 C 0 {5,D} {11,S} {12,S} -7 C 0 {5,S} {13,S} {14,S} {15,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {6,S} -12 H 0 {6,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {10,S} {11,S} {12,S} +2 C 0 0 {4,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,D} {6,S} +4 C 0 0 {2,S} {6,S} {13,D} +5 C 0 0 {3,D} {14,S} {15,S} +6 O 0 2 {3,S} {4,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 O 0 2 {4,D} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4036,9 +3420,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4046,21 +3427,21 @@ label = "C5H8O2d", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {1,D} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,D} {13,S} -7 C 0 {6,D} {14,S} {15,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {6,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {6,S} {12,D} +4 C 0 0 {5,D} {6,S} {13,S} +5 C 0 0 {4,D} {14,S} {15,S} +6 O 0 2 {3,S} {4,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 O 0 2 {3,D} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4073,9 +3454,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4083,21 +3461,21 @@ label = "C5H8O2f", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {13,S} {14,S} {15,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {7,S} {8,S} {9,S} +2 C 0 0 {6,S} {10,S} {11,S} {12,S} +3 C 0 0 {1,S} {4,D} {13,S} +4 C 0 0 {3,D} {5,S} {14,S} +5 C 0 0 {4,S} {6,S} {15,D} +6 O 0 2 {2,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4110,9 +3488,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4120,21 +3495,21 @@ label = "C5H8O2g", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {9,S} {10,S} -4 O 0 {1,D} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {11,S} {12,S} -7 C 0 {6,S} {13,S} {14,S} {15,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {6,S} -12 H 0 {6,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {4,S} {5,D} {12,S} +4 C 0 0 {3,S} {6,S} {13,D} +5 C 0 0 {3,D} {14,S} {15,S} +6 O 0 2 {1,S} {4,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4147,9 +3522,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4157,21 +3529,21 @@ label = "C5H8O2h", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {13,S} {14,S} {15,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {7,S} {8,S} {9,S} +2 C 0 0 {6,S} {10,S} {11,S} {12,S} +3 C 0 0 {1,S} {4,S} {5,D} +4 C 0 0 {3,S} {6,S} {13,D} +5 C 0 0 {3,D} {14,S} {15,S} +6 O 0 2 {2,S} {4,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 O 0 2 {4,D} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4184,9 +3556,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4194,21 +3563,21 @@ label = "C5H8O2i", molecule = """ -1 C 0 {2,D} {8,S} {9,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {10,S} -6 C 0 {2,S} {7,S} {11,S} {12,S} -7 C 0 {6,S} {13,S} {14,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {5,S} -11 H 0 {6,S} -12 H 0 {6,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {4,S} {5,D} +4 C 0 0 {3,S} {6,S} {12,D} +5 C 0 0 {3,D} {13,S} {14,S} +6 O 0 2 {4,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 O 0 2 {4,D} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4221,9 +3590,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4231,21 +3597,21 @@ label = "C5H8O2j", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,D} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {11,S} -6 C 0 {2,D} {7,S} {12,S} -7 C 0 {6,S} {13,S} {14,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {7,S} {8,S} {9,S} +2 C 0 0 {4,S} {10,S} {11,S} {12,S} +3 C 0 0 {1,S} {4,D} {5,S} +4 C 0 0 {2,S} {3,D} {13,S} +5 C 0 0 {3,S} {6,S} {14,D} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 O 0 2 {5,D} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4258,9 +3624,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4268,21 +3631,21 @@ label = "C5H8O2l", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {12,S} -6 C 0 {2,S} {7,D} {13,S} -7 C 0 {6,D} {14,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,D} {11,S} +4 C 0 0 {1,S} {6,S} {12,D} +5 C 0 0 {3,D} {13,S} {14,S} +6 O 0 2 {4,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4295,9 +3658,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4305,21 +3665,21 @@ label = "C5H8O2m", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {11,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {12,S} -7 C 0 {2,S} {13,S} {14,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {6,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {7,S} {8,S} {9,S} +2 C 0 0 {3,S} {10,S} {11,S} {12,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {5,S} {13,S} +5 C 0 0 {4,S} {6,S} {14,D} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 O 0 2 {5,D} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4332,9 +3692,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4342,21 +3699,21 @@ label = "C5H8O2n", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,D} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {13,S} -7 C 0 {2,D} {14,S} {15,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {6,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {2,S} {5,D} +4 C 0 0 {1,S} {6,S} {12,D} +5 C 0 0 {3,D} {13,S} {14,S} +6 O 0 2 {4,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 O 0 2 {4,D} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4369,9 +3726,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4379,21 +3733,21 @@ label = "C5H8O2o", molecule = """ -1 C 0 {2,S} {6,D} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {12,S} {13,S} {14,S} -6 O 0 {1,D} -7 O 0 {1,S} {15,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {4,D} {12,S} +4 C 0 0 {3,D} {5,S} {13,S} +5 C 0 0 {4,S} {6,S} {14,D} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 O 0 2 {5,D} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4406,9 +3760,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4416,21 +3767,21 @@ label = "C5H8O2q", molecule = """ -1 C 0 {2,S} {6,D} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {5,S} {11,S} -5 C 0 {4,S} {12,S} {13,S} {14,S} -6 O 0 {1,D} -7 O 0 {1,S} {15,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {4,D} {12,S} +4 C 0 0 {2,S} {3,D} {13,S} +5 C 0 0 {1,S} {6,S} {14,D} +6 O 0 2 {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 O 0 2 {5,D} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4443,9 +3794,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4453,21 +3801,21 @@ label = "C5H8O2s", molecule = """ -1 C 0 {2,S} {6,D} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,D} {12,S} -5 C 0 {4,D} {13,S} {14,S} -6 O 0 {1,D} -7 O 0 {1,S} {15,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,D} {11,S} +4 C 0 0 {2,S} {6,S} {12,D} +5 C 0 0 {3,D} {13,S} {14,S} +6 O 0 2 {4,S} {15,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4480,9 +3828,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4490,21 +3835,21 @@ label = "C5H8O2t", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {11,S} {12,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {13,S} {14,S} {15,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {6,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {5,D} {12,S} +4 C 0 0 {1,S} {6,S} {13,D} +5 C 0 0 {3,D} {14,S} {15,S} +6 O 0 2 {2,S} {4,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {5,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4517,9 +3862,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4527,22 +3869,22 @@ label = "C5H8O3a", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {10,S} {11,S} -4 O 0 {1,D} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {12,S} {13,S} -7 C 0 {6,S} {8,S} {14,S} {15,S} -8 O 0 {7,S} {16,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {7,S} -15 H 0 {7,S} -16 H 0 {8,S} +1 C 0 0 {2,S} {6,S} {8,S} {9,S} +2 C 0 0 {1,S} {7,S} {10,S} {11,S} +3 C 0 0 {4,S} {5,D} {12,S} +4 C 0 0 {3,S} {6,S} {13,D} +5 C 0 0 {3,D} {14,S} {15,S} +6 O 0 2 {1,S} {4,S} +7 O 0 2 {2,S} {16,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4555,9 +3897,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4565,22 +3904,22 @@ label = "C5H8O3b", molecule = """ -1 C 0 {2,S} {7,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 C 0 {4,S} {13,S} {14,S} {15,S} -7 O 0 {1,D} -8 O 0 {1,S} {16,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {9,S} {10,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {3,S} {14,D} +5 C 0 0 {2,S} {6,S} {15,D} +6 O 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 O 0 2 {4,D} +15 O 0 2 {5,D} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4593,9 +3932,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4603,22 +3939,22 @@ label = "C5H8O3c", molecule = """ -1 C 0 {2,S} {6,D} {7,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 O 0 {1,D} -7 O 0 {1,S} {8,S} -8 C 0 {7,S} {14,S} {15,S} {16,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {8,S} -15 H 0 {8,S} -16 H 0 {8,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {6,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {2,S} {15,D} +5 C 0 0 {1,S} {6,S} {16,D} +6 O 0 2 {3,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 O 0 2 {4,D} +16 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4631,9 +3967,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4641,23 +3974,23 @@ label = "C5H8O4", molecule = """ -1 C 0 {2,S} {8,D} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {16,S} -8 O 0 {1,D} -9 O 0 {1,S} {17,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {7,S} -17 H 0 {9,S} +1 C 0 0 {2,S} {8,D} {9,S} +2 C 0 0 {1,S} {3,S} {10,S} {11,S} +3 C 0 0 {2,S} {4,S} {12,S} {13,S} +4 C 0 0 {3,S} {5,S} {14,S} {15,S} +5 C 0 0 {4,S} {6,D} {7,S} +6 O 0 2 {5,D} +7 O 0 2 {5,S} {16,S} +8 O 0 2 {1,D} +9 O 0 2 {1,S} {17,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {7,S} +17 H 0 0 {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4670,9 +4003,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4680,22 +4010,22 @@ label = "C5H10Oa", molecule = """ -1 C 0 {2,S} {6,D} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 O 0 {1,D} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,D} {16,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4708,9 +4038,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4718,22 +4045,22 @@ label = "C5H10Ob", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 O 0 {3,D} -5 C 0 {2,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,D} {16,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4746,9 +4073,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4756,22 +4080,22 @@ label = "C5H10Oc", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 C 0 {2,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,D} {16,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4784,9 +4108,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4794,22 +4115,22 @@ label = "C5H10Od", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 C 0 {2,S} {11,S} {12,S} {13,S} -6 C 0 {2,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,D} {16,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4822,47 +4143,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 139, - label = "C5H10Oe", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 O 0 {3,D} -5 C 0 {2,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([29.868,36.794,43.569,49.372,57.943,64.197,73.86],'cal/(mol*K)'), - H298 = (-56.708,'kcal/mol'), - S298 = (84.485,'cal/(mol*K)'), - ), - shortDesc = u"""2-methylbutanal, (�)""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4870,22 +4150,22 @@ label = "C5H10Of", molecule = """ -1 C 0 {2,S} {4,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {5,D} {6,S} -5 O 0 {4,D} -6 C 0 {4,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {4,S} {16,D} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4898,9 +4178,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4908,22 +4185,22 @@ label = "C5H10Og", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {2,S} {16,D} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4936,9 +4213,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4946,22 +4220,22 @@ label = "C5H10Oh", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {5,D} {6,S} -5 O 0 {4,D} -6 C 0 {4,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {4,S} {16,D} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4974,9 +4248,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -4984,22 +4255,22 @@ label = "C5H10Oi", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 O 0 {2,S} {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 C 0 0 {3,S} {6,S} {12,S} {13,S} +5 C 0 0 {1,S} {14,S} {15,S} {16,S} +6 O 0 2 {1,S} {4,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5012,9 +4283,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5022,22 +4290,22 @@ label = "C5H10Oj", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 C 0 {2,S} {5,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {12,S} {13,S} +4 C 0 0 {2,S} {6,S} {10,S} {11,S} +5 C 0 0 {1,S} {14,S} {15,S} {16,S} +6 O 0 2 {3,S} {4,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5050,9 +4318,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5060,23 +4325,23 @@ label = "C5H10O2a", molecule = """ -1 C 0 {2,S} {6,D} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 O 0 {1,D} -7 O 0 {1,S} {17,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {3,S} {6,S} {16,D} +6 O 0 2 {5,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5089,9 +4354,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5099,23 +4361,23 @@ label = "C5H10O2b", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {12,S} -6 C 0 {2,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {6,S} {16,D} +6 O 0 2 {5,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5128,9 +4390,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5138,23 +4397,23 @@ label = "C5H10O2c", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {14,S} -7 C 0 {2,S} {15,S} {16,S} {17,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {6,S} {16,D} +6 O 0 2 {5,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5167,9 +4426,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5177,23 +4433,23 @@ label = "C5H10O2d", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {11,S} -6 C 0 {2,S} {12,S} {13,S} {14,S} -7 C 0 {2,S} {15,S} {16,S} {17,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {6,S} {16,D} +6 O 0 2 {5,S} {17,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5206,48 +4462,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 149, - label = "C5H10O2e", - molecule = -""" -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {12,S} -6 C 0 {2,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([30.416,37.887,44.659,50.262,58.872,66.055,74.91],'cal/(mol*K)'), - H298 = (-118.783,'kcal/mol'), - S298 = (98.181,'cal/(mol*K)'), - ), - shortDesc = u"""2-methylbutanoic acid""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5255,23 +4469,23 @@ label = "C5H10O2f", molecule = """ -1 C 0 {2,D} {3,S} {8,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,D} {17,S} +6 O 0 2 {3,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} +17 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5284,9 +4498,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5294,23 +4505,23 @@ label = "C5H10O2g", molecule = """ -1 C 0 {2,D} {3,S} {8,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {6,S} {7,S} {11,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 C 0 {5,S} {15,S} {16,S} {17,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,D} {17,S} +6 O 0 2 {2,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} +17 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5323,9 +4534,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5333,23 +4541,23 @@ label = "C5H10O2h", molecule = """ -1 C 0 {2,D} {3,S} {8,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {9,S} -5 C 0 {4,S} {10,S} {11,S} {12,S} -6 C 0 {4,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,D} {17,S} +6 O 0 2 {1,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} +17 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5362,9 +4570,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5372,23 +4577,23 @@ label = "C5H10O2i", molecule = """ -1 C 0 {2,D} {3,S} {8,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 C 0 {4,S} {12,S} {13,S} {14,S} -7 C 0 {4,S} {15,S} {16,S} {17,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,D} {17,S} +6 O 0 2 {1,S} {5,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} +17 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5401,9 +4606,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5411,23 +4613,23 @@ label = "C5H10O2j", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {6,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {5,S} {14,S} {15,S} {16,S} +5 C 0 0 {4,S} {6,S} {17,D} +6 O 0 2 {2,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5440,9 +4642,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5450,23 +4649,23 @@ label = "C5H10O2k", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {7,S} {11,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 C 0 {5,S} {15,S} {16,S} {17,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {5,S} {14,S} {15,S} {16,S} +5 C 0 0 {4,S} {6,S} {17,D} +6 O 0 2 {1,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5479,9 +4678,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5489,23 +4685,23 @@ label = "C5H10O2l", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {1,D} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {6,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {1,S} {6,S} {17,D} +6 O 0 2 {2,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5518,9 +4714,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5528,23 +4721,23 @@ label = "C5H10O2m", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {6,S} {14,S} {15,S} {16,S} +5 C 0 0 {2,S} {6,S} {17,D} +6 O 0 2 {4,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5557,9 +4750,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5567,23 +4757,23 @@ label = "C5H10O2n", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {6,S} {14,S} {15,S} {16,S} +5 C 0 0 {1,S} {6,S} {17,D} +6 O 0 2 {4,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5596,9 +4786,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5606,23 +4793,23 @@ label = "C5H10O2o", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {2,S} {5,S} {15,S} {16,S} -7 O 0 {1,S} {17,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {5,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {11,S} {12,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 C 0 0 {3,S} {6,S} {15,S} {16,S} +5 C 0 0 {1,S} {7,S} {13,S} {14,S} +6 O 0 2 {1,S} {4,S} +7 O 0 2 {5,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5635,48 +4822,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 160, - label = "C5H10O2p", - molecule = -""" -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {12,S} -6 C 0 {2,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([30.416,37.887,44.659,50.262,58.872,66.055,74.91],'cal/(mol*K)'), - H298 = (-118.783,'kcal/mol'), - S298 = (98.186,'cal/(mol*K)'), - ), - shortDesc = u"""(S)-(+)-2-methylbutanoic acid""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5684,24 +4829,24 @@ label = "C5H10O3", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 O 0 {2,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {8,S} {14,S} {15,S} -8 C 0 {7,S} {16,S} {17,S} {18,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {2,S} {5,D} {6,S} +2 C 0 0 {1,S} {3,S} {4,S} {9,S} +3 O 0 2 {2,S} {10,S} +4 C 0 0 {2,S} {11,S} {12,S} {13,S} +5 O 0 2 {1,D} +6 O 0 2 {1,S} {7,S} +7 C 0 0 {6,S} {8,S} {14,S} {15,S} +8 C 0 0 {7,S} {16,S} {17,S} {18,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {7,S} +15 H 0 0 {7,S} +16 H 0 0 {8,S} +17 H 0 0 {8,S} +18 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5714,9 +4859,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5724,24 +4866,24 @@ label = "C5H12Oa", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {1,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 O 0 2 {4,S} {18,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5754,9 +4896,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5764,24 +4903,24 @@ label = "C5H12Ob", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {2,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {5,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 O 0 2 {1,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5794,9 +4933,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5804,24 +4940,24 @@ label = "C5H12Oc", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {6,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {3,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 O 0 2 {1,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5834,9 +4970,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5844,24 +4977,24 @@ label = "C5H12Od", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {13,S} -5 C 0 {2,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 O 0 2 {3,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5874,9 +5007,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5884,24 +5014,24 @@ label = "C5H12Of", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 O 0 2 {2,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5914,9 +5044,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5924,24 +5051,24 @@ label = "C5H12Og", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 O 0 2 {3,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5954,9 +5081,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -5964,24 +5088,24 @@ label = "C5H12Oh", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {1,S} {18,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 O 0 2 {1,S} {18,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5994,49 +5118,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 169, - label = "C5H12Oi", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([32.258,40.448,48.06,54.441,63.91,71.037,81.449],'cal/(mol*K)'), - H298 = (-75.177,'kcal/mol'), - S298 = (91.946,'cal/(mol*K)'), - ), - shortDesc = u"""3-methyl-2-butanol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6044,24 +5125,24 @@ label = "C5H12Oj", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 O 0 2 {2,S} {18,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6074,9 +5155,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6084,24 +5162,24 @@ label = "C5H12Ok", molecule = """ -1 C 0 {2,S} {5,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 O 0 2 {3,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6114,9 +5192,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6124,24 +5199,24 @@ label = "C5H12Ol", molecule = """ -1 C 0 {2,S} {5,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 O 0 2 {2,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6154,9 +5229,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6164,24 +5236,24 @@ label = "C5H12Om", molecule = """ -1 C 0 {2,S} {3,S} {5,S} {7,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 O 0 2 {1,S} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6194,9 +5266,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6204,24 +5273,24 @@ label = "C5H12On", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 O 0 2 {1,S} {5,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6234,9 +5303,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6244,24 +5310,24 @@ label = "C5H12Oo", molecule = """ -1 C 0 {2,S} {4,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {6,S} {9,S} {10,S} +3 C 0 0 {5,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 O 0 2 {2,S} {3,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6274,9 +5340,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6284,24 +5347,24 @@ label = "C5H12Op", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {5,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 O 0 2 {1,S} {2,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6314,209 +5377,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 177, - label = "C5H12Oq", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 C 0 {3,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([32.241,40.769,48.492,54.728,63.925,71.725,82.596],'cal/(mol*K)'), - H298 = (-65.134,'kcal/mol'), - S298 = (90.792,'cal/(mol*K)'), - ), - shortDesc = u"""sec-butyl methyl ether""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 178, - label = "C5H12Os", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {13,S} -5 C 0 {2,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([31.889,40.521,48.579,55.257,64.798,71.677,82.183],'cal/(mol*K)'), - H298 = (-74.582,'kcal/mol'), - S298 = (93.526,'cal/(mol*K)'), - ), - shortDesc = u"""(S)-(-)-2-methyl-1-butanol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 179, - label = "C5H12Ou", - molecule = -""" -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {1,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([31.889,40.521,48.579,55.257,64.798,71.677,82.183],'cal/(mol*K)'), - H298 = (-74.582,'kcal/mol'), - S298 = (93.526,'cal/(mol*K)'), - ), - shortDesc = u"""pentanol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 180, - label = "C5H12Ov", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {2,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([31.889,40.521,48.579,55.257,64.798,71.677,82.183],'cal/(mol*K)'), - H298 = (-74.582,'kcal/mol'), - S298 = (93.526,'cal/(mol*K)'), - ), - shortDesc = u"""(R)-(-)-2-pentanol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 181, - label = "C5H12Ow", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([31.889,40.521,48.579,55.257,64.798,71.677,82.183],'cal/(mol*K)'), - H298 = (-74.582,'kcal/mol'), - S298 = (93.53,'cal/(mol*K)'), - ), - shortDesc = u"""(S)-3-methyl-2-butanol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6524,25 +5384,25 @@ label = "C5H12O2a", molecule = """ -1 C 0 {2,S} {4,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 O 0 {6,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {5,S} {8,S} {9,S} +2 C 0 0 {1,S} {6,S} {10,S} {11,S} +3 C 0 0 {4,S} {6,S} {12,S} {13,S} +4 C 0 0 {3,S} {7,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 O 0 2 {2,S} {3,S} +7 O 0 2 {4,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6555,9 +5415,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6565,25 +5422,25 @@ label = "C5H12O2b", molecule = """ -1 O 0 {2,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {7,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 C 0 {3,S} {6,S} {14,S} {15,S} -6 O 0 {5,S} {16,S} -7 C 0 {3,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 O 0 2 {2,S} {18,S} +7 O 0 2 {3,S} {19,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6596,9 +5453,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6606,25 +5460,25 @@ label = "C5H12O2c", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {2,S} {18,S} -7 O 0 {1,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {5,S} {11,S} {12,S} +4 C 0 0 {1,S} {7,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 O 0 2 {1,S} {18,S} +7 O 0 2 {4,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6637,9 +5491,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6647,25 +5498,25 @@ label = "C5H12O2e", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {4,S} {18,S} -7 O 0 {1,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {5,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {11,S} {12,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 C 0 0 {3,S} {7,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 O 0 2 {1,S} {18,S} +7 O 0 2 {4,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6678,50 +5529,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 186, - label = "C5H12O2f", - molecule = -""" -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {4,S} {18,S} -7 O 0 {1,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([35.052,43.202,51.142,57.909,67.906,75.326,86.138],'cal/(mol*K)'), - H298 = (-110.895,'kcal/mol'), - S298 = (99.669,'cal/(mol*K)'), - ), - shortDesc = u"""1,4-pentanediol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6729,25 +5536,25 @@ label = "C5H12O2g", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 O 0 {5,S} {18,S} -7 O 0 {1,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {7,S} {14,S} {15,S} +5 C 0 0 {3,S} {6,S} {16,S} {17,S} +6 O 0 2 {5,S} {18,S} +7 O 0 2 {4,S} {19,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6760,9 +5567,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6770,25 +5574,25 @@ label = "C5H12O2h", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {6,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {3,S} {18,S} -7 O 0 {2,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {6,S} {9,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 O 0 2 {1,S} {18,S} +7 O 0 2 {2,S} {19,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6801,9 +5605,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6811,25 +5612,25 @@ label = "C5H12O2i", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {4,S} {18,S} -7 O 0 {2,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {3,S} {5,S} {6,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 O 0 2 {2,S} {18,S} +7 O 0 2 {1,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6842,9 +5643,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6852,25 +5650,25 @@ label = "C5H12O2n", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {13,S} -5 C 0 {2,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 O 0 {2,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 O 0 2 {1,S} {19,S} +7 O 0 2 {3,S} {18,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {7,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6883,9 +5681,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6893,25 +5688,25 @@ label = "C5H12O2o", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {14,S} -5 C 0 {2,S} {6,S} {7,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 O 0 {5,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {6,S} {9,S} +3 C 0 0 {1,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 O 0 2 {2,S} {19,S} +7 O 0 2 {3,S} {18,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {7,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6924,9 +5719,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6934,25 +5726,25 @@ label = "C5H12O2p", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {14,S} -5 C 0 {2,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 O 0 {6,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {7,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 O 0 2 {3,S} {18,S} +7 O 0 2 {4,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6965,9 +5757,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -6975,25 +5764,25 @@ label = "C5H12O2q", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {4,S} {18,S} -7 O 0 {2,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 O 0 2 {1,S} {19,S} +7 O 0 2 {2,S} {18,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {7,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7006,9 +5795,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7016,25 +5802,25 @@ label = "C5H12O2r", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {6,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {15,S} -6 O 0 {3,S} {16,S} -7 C 0 {2,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {6,S} {9,S} +3 C 0 0 {2,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 O 0 2 {2,S} {19,S} +7 O 0 2 {3,S} {18,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {7,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7047,9 +5833,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7057,25 +5840,25 @@ label = "C5H12O2s", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 O 0 {2,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 O 0 2 {1,S} {19,S} +7 O 0 2 {3,S} {18,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {7,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7088,9 +5871,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7098,25 +5878,25 @@ label = "C5H12O2t", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 C 0 {1,S} {4,S} {6,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {16,S} -6 C 0 {3,S} {7,S} {17,S} {18,S} -7 O 0 {6,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {7,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 O 0 2 {3,S} {18,S} +7 O 0 2 {4,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7129,9 +5909,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7139,25 +5916,25 @@ label = "C5H12O2u", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {7,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 O 0 {5,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {6,S} {11,S} {12,S} +3 C 0 0 {5,S} {6,S} {9,S} {10,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {3,S} {13,S} {14,S} {15,S} +6 O 0 2 {2,S} {3,S} +7 O 0 2 {1,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7170,9 +5947,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7180,25 +5954,25 @@ label = "C5H12O2v", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 O 0 {5,S} {16,S} -7 C 0 {4,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {6,S} {8,S} +2 C 0 0 {1,S} {7,S} {11,S} {12,S} +3 C 0 0 {5,S} {6,S} {9,S} {10,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {3,S} {13,S} {14,S} {15,S} +6 O 0 2 {1,S} {3,S} +7 O 0 2 {2,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7211,9 +5985,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7221,25 +5992,25 @@ label = "C5H12O2w", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {12,S} {13,S} {14,S} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 O 0 {6,S} {19,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {4,S} {5,S} {6,S} {8,S} +2 C 0 0 {3,S} {6,S} {9,S} {10,S} +3 C 0 0 {2,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 O 0 2 {1,S} {2,S} +7 O 0 2 {3,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7252,9 +6023,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7262,25 +6030,25 @@ label = "C5H12O2x", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {7,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 O 0 {5,S} {16,S} -7 C 0 {3,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 O 0 2 {1,S} {5,S} +7 O 0 2 {3,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7293,9 +6061,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7303,25 +6068,25 @@ label = "C5H12O2y", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 O 0 {6,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {8,S} {9,S} +2 C 0 0 {1,S} {6,S} {12,S} {13,S} +3 C 0 0 {5,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {7,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 O 0 2 {2,S} {3,S} +7 O 0 2 {4,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7334,9 +6099,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7344,25 +6106,25 @@ label = "C5H12O2z", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {7,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 O 0 {4,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 O 0 2 {3,S} {5,S} +7 O 0 2 {1,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7375,9 +6137,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7385,25 +6144,25 @@ label = "C5H12O2cc", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {3,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 C 0 {1,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {8,S} {9,S} +2 C 0 0 {1,S} {6,S} {7,S} {10,S} +3 C 0 0 {5,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 O 0 2 {2,S} {3,S} +7 O 0 2 {2,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7416,9 +6175,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7426,26 +6182,26 @@ label = "C5H12O3", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 C 0 {5,S} {7,S} {16,S} {17,S} -7 C 0 {6,S} {8,S} {18,S} {19,S} -8 O 0 {7,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {7,S} -19 H 0 {7,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {9,S} {10,S} {11,S} +2 O 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,S} {12,S} {13,S} +4 C 0 0 {3,S} {5,S} {14,S} {15,S} +5 O 0 2 {4,S} {6,S} +6 C 0 0 {5,S} {7,S} {16,S} {17,S} +7 C 0 0 {6,S} {8,S} {18,S} {19,S} +8 O 0 2 {7,S} {20,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {7,S} +19 H 0 0 {7,S} +20 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7458,9 +6214,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7468,27 +6221,27 @@ label = "C5H12O4", molecule = """ -1 O 0 {2,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {6,S} {8,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {15,S} -6 C 0 {3,S} {7,S} {16,S} {17,S} -7 O 0 {6,S} {18,S} -8 C 0 {3,S} {9,S} {19,S} {20,S} -9 O 0 {8,S} {21,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {7,S} -19 H 0 {8,S} -20 H 0 {8,S} -21 H 0 {9,S} +1 O 0 2 {2,S} {10,S} +2 C 0 0 {1,S} {3,S} {11,S} {12,S} +3 C 0 0 {2,S} {4,S} {6,S} {8,S} +4 C 0 0 {3,S} {5,S} {13,S} {14,S} +5 O 0 2 {4,S} {15,S} +6 C 0 0 {3,S} {7,S} {16,S} {17,S} +7 O 0 2 {6,S} {18,S} +8 C 0 0 {3,S} {9,S} {19,S} {20,S} +9 O 0 2 {8,S} {21,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {7,S} +19 H 0 0 {8,S} +20 H 0 0 {8,S} +21 H 0 0 {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7501,9 +6254,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7511,19 +6261,19 @@ label = "C6H6O", molecule = """ -1 C 0 {2,B} {6,B} {7,S} -2 C 0 {1,B} {3,B} {8,S} -3 C 0 {2,B} {4,B} {9,S} -4 C 0 {3,B} {5,B} {10,S} -5 C 0 {4,B} {6,B} {11,S} -6 C 0 {1,B} {5,B} {12,S} -7 O 0 {1,S} {13,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {7,S} +1 C 0 0 {2,B} {6,B} {7,S} +2 C 0 0 {1,B} {3,B} {8,S} +3 C 0 0 {2,B} {4,B} {9,S} +4 C 0 0 {3,B} {5,B} {10,S} +5 C 0 0 {4,B} {6,B} {11,S} +6 C 0 0 {1,B} {5,B} {12,S} +7 O 0 2 {1,S} {13,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} +13 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7536,9 +6286,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7546,20 +6293,20 @@ label = "C6H6O2a", molecule = """ -1 C 0 {2,B} {6,B} {8,S} -2 C 0 {1,B} {3,B} {9,S} -3 C 0 {2,B} {4,B} {10,S} -4 C 0 {3,B} {5,B} {11,S} -5 C 0 {4,B} {6,B} {12,S} -6 C 0 {1,B} {5,B} {7,S} -7 O 0 {6,S} {13,S} -8 O 0 {1,S} {14,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {7,S} -14 H 0 {8,S} +1 C 0 0 {2,B} {3,B} {8,S} +2 C 0 0 {1,B} {4,B} {7,S} +3 C 0 0 {1,B} {5,B} {9,S} +4 C 0 0 {2,B} {6,B} {12,S} +5 C 0 0 {3,B} {6,B} {10,S} +6 C 0 0 {4,B} {5,B} {11,S} +7 O 0 2 {2,S} {13,S} +8 O 0 2 {1,S} {14,S} +9 H 0 0 {3,S} +10 H 0 0 {5,S} +11 H 0 0 {6,S} +12 H 0 0 {4,S} +13 H 0 0 {7,S} +14 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7572,9 +6319,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7582,20 +6326,20 @@ label = "C6H6O2b", molecule = """ -1 C 0 {2,B} {6,B} {8,S} -2 C 0 {1,B} {3,B} {9,S} -3 C 0 {2,B} {4,B} {7,S} -4 C 0 {3,B} {5,B} {10,S} -5 C 0 {4,B} {6,B} {11,S} -6 C 0 {1,B} {5,B} {12,S} -7 O 0 {3,S} {13,S} -8 O 0 {1,S} {14,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {7,S} -14 H 0 {8,S} +1 C 0 0 {3,B} {5,B} {8,S} +2 C 0 0 {3,B} {4,B} {7,S} +3 C 0 0 {1,B} {2,B} {9,S} +4 C 0 0 {2,B} {6,B} {10,S} +5 C 0 0 {1,B} {6,B} {12,S} +6 C 0 0 {4,B} {5,B} {11,S} +7 O 0 2 {2,S} {13,S} +8 O 0 2 {1,S} {14,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {6,S} +12 H 0 0 {5,S} +13 H 0 0 {7,S} +14 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7608,9 +6352,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7618,20 +6359,20 @@ label = "C6H6O2c", molecule = """ -1 C 0 {2,B} {7,B} {9,S} -2 C 0 {1,B} {3,S} {4,B} -3 O 0 {2,S} {10,S} -4 C 0 {2,B} {5,B} {11,S} -5 C 0 {4,B} {6,B} {12,S} -6 C 0 {5,B} {7,B} {8,S} -7 C 0 {1,B} {6,B} {13,S} -8 O 0 {6,S} {14,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {7,S} -14 H 0 {8,S} +1 C 0 0 {3,B} {4,B} {7,S} +2 C 0 0 {5,B} {6,B} {8,S} +3 C 0 0 {1,B} {6,B} {9,S} +4 C 0 0 {1,B} {5,B} {10,S} +5 C 0 0 {2,B} {4,B} {11,S} +6 C 0 0 {2,B} {3,B} {12,S} +7 O 0 2 {1,S} {13,S} +8 O 0 2 {2,S} {14,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} +13 H 0 0 {7,S} +14 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7644,9 +6385,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7654,21 +6392,21 @@ label = "C6H6O3", molecule = """ -1 C 0 {2,B} {6,B} {9,S} -2 C 0 {1,B} {3,B} {8,S} -3 C 0 {2,B} {4,B} {7,S} -4 C 0 {3,B} {5,B} {10,S} -5 C 0 {4,B} {6,B} {11,S} -6 C 0 {1,B} {5,B} {12,S} -7 O 0 {3,S} {13,S} -8 O 0 {2,S} {14,S} -9 O 0 {1,S} {15,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {7,S} -14 H 0 {8,S} -15 H 0 {9,S} +1 C 0 0 {2,B} {6,B} {9,S} +2 C 0 0 {1,B} {3,B} {8,S} +3 C 0 0 {2,B} {4,B} {7,S} +4 C 0 0 {3,B} {5,B} {10,S} +5 C 0 0 {4,B} {6,B} {11,S} +6 C 0 0 {1,B} {5,B} {12,S} +7 O 0 2 {3,S} {13,S} +8 O 0 2 {2,S} {14,S} +9 O 0 2 {1,S} {15,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} +13 H 0 0 {7,S} +14 H 0 0 {8,S} +15 H 0 0 {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7681,77 +6419,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 211, - label = "C6H8Oa", - molecule = -""" -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 C 0 {3,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {1,S} {5,D} {8,S} -8 H 0 {7,S} -9 C 0 {2,S} {10,S} {11,S} {12,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 H 0 {9,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([27.266,35.064,41.834,47.482,55.979,61.996,70.263],'cal/(mol*K)'), - H298 = (-20.648,'kcal/mol'), - S298 = (81.937,'cal/(mol*K)'), - ), - shortDesc = u"""2-ethylfuran""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 212, - label = "C6H8Ob", - molecule = -""" -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,S} {4,D} -3 H 0 {2,S} -4 C 0 {2,D} {5,S} {9,S} -5 C 0 {4,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {1,S} {5,D} {8,S} -8 H 0 {7,S} -9 C 0 {4,S} {10,S} {11,S} {12,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 H 0 {9,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([27.266,35.064,41.834,47.482,55.979,61.996,70.263],'cal/(mol*K)'), - H298 = (-20.868,'kcal/mol'), - S298 = (81.2,'cal/(mol*K)'), - ), - shortDesc = u"""3-ethylfuran""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7759,21 +6426,21 @@ label = "C6H8Oc", molecule = """ -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {12,S} -4 C 0 {3,S} {5,S} {6,D} -5 H 0 {4,S} -6 C 0 {1,S} {4,D} {7,S} -7 H 0 {6,S} -8 C 0 {2,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 H 0 {8,S} -12 C 0 {3,S} {13,S} {14,S} {15,S} -13 H 0 {12,S} -14 H 0 {12,S} -15 H 0 {12,S} +1 C 0 0 {3,S} {11,S} {12,S} {13,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {5,S} +4 C 0 0 {2,S} {3,D} {7,S} +5 C 0 0 {3,S} {6,D} {14,S} +6 C 0 0 {5,D} {7,S} {15,S} +7 O 0 2 {4,S} {6,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {1,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7786,9 +6453,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7796,21 +6460,21 @@ label = "C6H8Od", molecule = """ -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 C 0 {3,S} {6,D} {12,S} -6 C 0 {1,S} {5,D} {7,S} -7 H 0 {6,S} -8 C 0 {2,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 H 0 {8,S} -12 C 0 {5,S} {13,S} {14,S} {15,S} -13 H 0 {12,S} -14 H 0 {12,S} -15 H 0 {12,S} +1 C 0 0 {3,S} {11,S} {12,S} {13,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {6,D} +4 C 0 0 {2,S} {5,D} {7,S} +5 C 0 0 {3,S} {4,D} {14,S} +6 C 0 0 {3,D} {7,S} {15,S} +7 O 0 2 {4,S} {6,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {1,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7823,9 +6487,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7833,21 +6494,21 @@ label = "C6H8Oe", molecule = """ -1 O 0 {2,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 C 0 {3,S} {6,S} {7,D} -6 H 0 {5,S} -7 C 0 {1,S} {5,D} {12,S} -8 C 0 {2,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 H 0 {8,S} -12 C 0 {7,S} {13,S} {14,S} {15,S} -13 H 0 {12,S} -14 H 0 {12,S} -15 H 0 {12,S} +1 C 0 0 {3,S} {8,S} {9,S} {10,S} +2 C 0 0 {4,S} {11,S} {12,S} {13,S} +3 C 0 0 {1,S} {5,D} {7,S} +4 C 0 0 {2,S} {6,D} {7,S} +5 C 0 0 {3,D} {6,S} {14,S} +6 C 0 0 {4,D} {5,S} {15,S} +7 O 0 2 {3,S} {4,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7860,9 +6521,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7870,21 +6528,21 @@ label = "C6H8Of", molecule = """ -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {4,D} -3 H 0 {2,S} -4 C 0 {2,D} {5,S} {8,S} -5 C 0 {4,S} {6,D} {12,S} -6 C 0 {1,S} {5,D} {7,S} -7 H 0 {6,S} -8 C 0 {4,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 H 0 {8,S} -12 C 0 {5,S} {13,S} {14,S} {15,S} -13 H 0 {12,S} -14 H 0 {12,S} -15 H 0 {12,S} +1 C 0 0 {3,S} {8,S} {9,S} {10,S} +2 C 0 0 {4,S} {11,S} {12,S} {13,S} +3 C 0 0 {1,S} {4,S} {5,D} +4 C 0 0 {2,S} {3,S} {6,D} +5 C 0 0 {3,D} {7,S} {14,S} +6 C 0 0 {4,D} {7,S} {15,S} +7 O 0 2 {5,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7897,9 +6555,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7907,24 +6562,24 @@ label = "C6H8O4", molecule = """ -1 C 0 {2,S} {8,D} {9,S} -2 C 0 {1,S} {3,D} {11,S} -3 C 0 {2,D} {4,S} {12,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {7,S} -7 C 0 {6,S} {13,S} {14,S} {15,S} -8 O 0 {1,D} -9 O 0 {1,S} {10,S} -10 C 0 {9,S} {16,S} {17,S} {18,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {7,S} -16 H 0 {10,S} -17 H 0 {10,S} -18 H 0 {10,S} +1 C 0 0 {2,S} {8,D} {9,S} +2 C 0 0 {1,S} {3,D} {11,S} +3 C 0 0 {2,D} {4,S} {12,S} +4 C 0 0 {3,S} {5,D} {6,S} +5 O 0 2 {4,D} +6 O 0 2 {4,S} {7,S} +7 C 0 0 {6,S} {13,S} {14,S} {15,S} +8 O 0 2 {1,D} +9 O 0 2 {1,S} {10,S} +10 C 0 0 {9,S} {16,S} {17,S} {18,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {7,S} +14 H 0 0 {7,S} +15 H 0 0 {7,S} +16 H 0 0 {10,S} +17 H 0 0 {10,S} +18 H 0 0 {10,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7937,9 +6592,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7947,26 +6599,26 @@ label = "C6H8O6", molecule = """ -1 C 0 {2,S} {3,S} {13,S} {14,S} -2 O 0 {1,S} {15,S} -3 C 0 {1,S} {4,S} {5,S} {16,S} -4 O 0 {3,S} {17,S} -5 C 0 {3,S} {6,S} {10,S} {18,S} -6 O 0 {5,S} {7,S} -7 C 0 {6,S} {8,D} {12,S} -8 C 0 {7,D} {9,S} {10,S} -9 O 0 {8,S} {19,S} -10 C 0 {5,S} {8,S} {11,D} -11 O 0 {10,D} -12 O 0 {7,S} {20,S} -13 H 0 {1,S} -14 H 0 {1,S} -15 H 0 {2,S} -16 H 0 {3,S} -17 H 0 {4,S} -18 H 0 {5,S} -19 H 0 {9,S} -20 H 0 {12,S} +1 C 0 0 {2,S} {3,S} {13,S} {14,S} +2 O 0 2 {1,S} {15,S} +3 C 0 0 {1,S} {4,S} {5,S} {16,S} +4 O 0 2 {3,S} {17,S} +5 C 0 0 {3,S} {6,S} {10,S} {18,S} +6 O 0 2 {5,S} {7,S} +7 C 0 0 {6,S} {8,D} {12,S} +8 C 0 0 {7,D} {9,S} {10,S} +9 O 0 2 {8,S} {19,S} +10 C 0 0 {5,S} {8,S} {11,D} +11 O 0 2 {10,D} +12 O 0 2 {7,S} {20,S} +13 H 0 0 {1,S} +14 H 0 0 {1,S} +15 H 0 0 {2,S} +16 H 0 0 {3,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {9,S} +20 H 0 0 {12,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -7979,9 +6631,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -7989,27 +6638,27 @@ label = "C6H8O7", molecule = """ -1 C 0 {2,S} {12,D} {13,S} -2 C 0 {1,S} {3,S} {14,S} {15,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 O 0 {3,S} {16,S} -5 C 0 {3,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {17,S} -8 C 0 {3,S} {9,S} {18,S} {19,S} -9 C 0 {8,S} {10,D} {11,S} -10 O 0 {9,D} -11 O 0 {9,S} {20,S} -12 O 0 {1,D} -13 O 0 {1,S} {21,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {4,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {11,S} -21 H 0 {13,S} +1 C 0 0 {2,S} {12,D} {13,S} +2 C 0 0 {1,S} {3,S} {14,S} {15,S} +3 C 0 0 {2,S} {4,S} {5,S} {8,S} +4 O 0 2 {3,S} {16,S} +5 C 0 0 {3,S} {6,D} {7,S} +6 O 0 2 {5,D} +7 O 0 2 {5,S} {17,S} +8 C 0 0 {3,S} {9,S} {18,S} {19,S} +9 C 0 0 {8,S} {10,D} {11,S} +10 O 0 2 {9,D} +11 O 0 2 {9,S} {20,S} +12 O 0 2 {1,D} +13 O 0 2 {1,S} {21,S} +14 H 0 0 {2,S} +15 H 0 0 {2,S} +16 H 0 0 {4,S} +17 H 0 0 {7,S} +18 H 0 0 {8,S} +19 H 0 0 {8,S} +20 H 0 0 {11,S} +21 H 0 0 {13,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8022,9 +6671,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8032,23 +6678,23 @@ label = "C6H10Oa", molecule = """ -1 C 0 {2,S} {6,S} {7,D} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 C 0 {1,S} {5,S} {16,S} {17,S} -7 O 0 {1,D} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {6,S} {15,S} {16,S} +6 C 0 0 {4,S} {5,S} {17,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8061,9 +6707,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8071,23 +6714,23 @@ label = "C6H10Ob", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {5,D} {11,S} -5 C 0 {4,D} {6,S} {7,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 C 0 {5,S} {15,S} {16,S} {17,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {4,S} {10,S} {11,S} {12,S} +2 C 0 0 {4,S} {13,S} {14,S} {15,S} +3 C 0 0 {5,S} {7,S} {8,S} {9,S} +4 C 0 0 {1,S} {2,S} {6,D} +5 C 0 0 {3,S} {6,S} {16,D} +6 C 0 0 {4,D} {5,S} {17,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {2,S} +16 O 0 2 {5,D} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8100,9 +6743,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8110,24 +6750,24 @@ label = "C6H10O2a", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {5,S} {7,S} {15,S} {16,S} -7 C 0 {6,S} {8,S} {17,S} {18,S} -8 O 0 {2,S} {7,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {6,S} {14,S} {15,S} +5 C 0 0 {3,S} {7,S} {16,S} {17,S} +6 C 0 0 {4,S} {7,S} {18,D} +7 O 0 2 {5,S} {6,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8140,9 +6780,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8150,24 +6787,24 @@ label = "C6H10O2b", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {9,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {8,S} {14,S} {15,S} -8 C 0 {7,S} {16,S} {17,S} {18,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {10,S} {11,S} {12,S} +3 C 0 0 {4,S} {13,S} {14,S} {15,S} +4 C 0 0 {3,S} {5,S} {6,D} +5 C 0 0 {4,S} {7,S} {16,D} +6 C 0 0 {4,D} {17,S} {18,S} +7 O 0 2 {1,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 O 0 2 {5,D} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8180,9 +6817,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8190,24 +6824,24 @@ label = "C6H10O2c", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {10,S} {11,S} -4 O 0 {1,D} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {12,S} {13,S} -7 C 0 {6,S} {8,S} {14,S} {15,S} -8 C 0 {7,S} {16,S} {17,S} {18,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {7,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {7,S} {10,S} {11,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {5,S} {6,D} {15,S} +5 C 0 0 {4,S} {7,S} {16,D} +6 C 0 0 {4,D} {17,S} {18,S} +7 O 0 2 {2,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8220,9 +6854,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8230,24 +6861,24 @@ label = "C6H10O2d", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {7,D} {14,S} -7 C 0 {6,D} {8,S} {15,S} -8 C 0 {7,S} {16,S} {17,S} {18,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {4,S} {7,S} {8,S} {9,S} +2 C 0 0 {5,S} {13,S} {14,S} {15,S} +3 C 0 0 {6,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {5,D} {16,S} +5 C 0 0 {2,S} {4,D} {17,S} +6 C 0 0 {3,S} {7,S} {18,D} +7 O 0 2 {1,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {2,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8260,9 +6891,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8270,24 +6898,24 @@ label = "C6H10O2e", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 O 0 {1,D} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {14,S} {15,S} -7 C 0 {6,S} {8,D} {16,S} -8 C 0 {7,D} {17,S} {18,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {3,S} {5,S} {8,S} {9,S} +2 C 0 0 {4,S} {7,S} {13,S} {14,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,D} {15,S} +5 C 0 0 {1,S} {7,S} {16,D} +6 C 0 0 {4,D} {17,S} {18,S} +7 O 0 2 {2,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8300,9 +6928,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8310,24 +6935,24 @@ label = "C6H10O2f", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 C 0 {3,D} {12,S} {13,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {8,S} {14,S} {15,S} -8 C 0 {7,S} {16,S} {17,S} {18,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {4,S} {5,S} {8,S} {9,S} +2 C 0 0 {3,S} {7,S} {10,S} {11,S} +3 C 0 0 {2,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {6,D} {15,S} +5 C 0 0 {1,S} {7,S} {16,D} +6 C 0 0 {4,D} {17,S} {18,S} +7 O 0 2 {2,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 O 0 2 {5,D} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8340,9 +6965,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8350,24 +6972,24 @@ label = "C6H10O2h", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {8,S} {14,S} {15,S} -8 C 0 {7,S} {16,S} {17,S} {18,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {10,S} {11,S} {12,S} +3 C 0 0 {4,S} {13,S} {14,S} {15,S} +4 C 0 0 {3,S} {5,D} {16,S} +5 C 0 0 {4,D} {6,S} {17,S} +6 C 0 0 {5,S} {7,S} {18,D} +7 O 0 2 {1,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8380,9 +7002,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8390,24 +7009,24 @@ label = "C6H10O2j", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {8,D} {16,S} -8 C 0 {7,D} {17,S} {18,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {7,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {10,S} {11,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {2,S} {7,S} {15,D} +5 C 0 0 {6,D} {7,S} {16,S} +6 C 0 0 {5,D} {17,S} {18,S} +7 O 0 2 {4,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 O 0 2 {4,D} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8420,9 +7039,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8430,24 +7046,24 @@ label = "C6H10O2k", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {8,S} {12,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 C 0 {5,S} {7,D} {13,S} -7 C 0 {6,D} {14,S} {15,S} -8 C 0 {2,S} {16,S} {17,S} {18,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {6,S} -14 H 0 {7,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {7,S} {15,D} +5 C 0 0 {6,D} {7,S} {16,S} +6 C 0 0 {5,D} {17,S} {18,S} +7 O 0 2 {4,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 O 0 2 {4,D} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8460,9 +7076,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8470,24 +7083,24 @@ label = "C6H10O2l", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {7,D} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {6,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 C 0 {2,D} {8,S} {15,S} -8 C 0 {7,S} {16,S} {17,S} {18,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {4,S} {8,S} {9,S} {10,S} +2 C 0 0 {5,S} {11,S} {12,S} {13,S} +3 C 0 0 {7,S} {14,S} {15,S} {16,S} +4 C 0 0 {1,S} {5,D} {6,S} +5 C 0 0 {2,S} {4,D} {17,S} +6 C 0 0 {4,S} {7,S} {18,D} +7 O 0 2 {3,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {3,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8500,9 +7113,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8510,24 +7120,24 @@ label = "C6H10O2m", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {12,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {7,S} -7 C 0 {6,S} {13,S} {14,S} {15,S} -8 C 0 {2,S} {16,S} {17,S} {18,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {4,S} {8,S} {9,S} {10,S} +2 C 0 0 {4,S} {11,S} {12,S} {13,S} +3 C 0 0 {7,S} {14,S} {15,S} {16,S} +4 C 0 0 {1,S} {2,S} {5,D} +5 C 0 0 {4,D} {6,S} {17,S} +6 C 0 0 {5,S} {7,S} {18,D} +7 O 0 2 {3,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {3,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8540,9 +7150,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8550,24 +7157,24 @@ label = "C6H10O2n", molecule = """ -1 C 0 {2,S} {6,D} {7,S} -2 C 0 {1,S} {3,D} {9,S} -3 C 0 {2,D} {4,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 O 0 {1,D} -7 O 0 {1,S} {8,S} -8 C 0 {7,S} {16,S} {17,S} {18,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {8,S} -17 H 0 {8,S} -18 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {8,S} {9,S} +2 C 0 0 {1,S} {10,S} {11,S} {12,S} +3 C 0 0 {7,S} {13,S} {14,S} {15,S} +4 C 0 0 {1,S} {5,D} {16,S} +5 C 0 0 {4,D} {6,S} {17,S} +6 C 0 0 {5,S} {7,S} {18,D} +7 O 0 2 {3,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8580,9 +7187,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8590,25 +7194,25 @@ label = "C6H10O3a", molecule = """ -1 C 0 {2,S} {3,S} {10,S} {11,S} -2 C 0 {1,S} {12,S} {13,S} {14,S} -3 C 0 {1,S} {4,S} {15,S} {16,S} -4 C 0 {3,S} {5,S} {9,D} -5 C 0 {4,S} {6,S} {17,S} {18,S} -6 C 0 {5,S} {7,D} {8,S} -7 O 0 {6,D} -8 O 0 {6,S} {19,S} -9 O 0 {4,D} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {3,S} -16 H 0 {3,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {8,S} {9,S} +2 C 0 0 {1,S} {5,S} {10,S} {11,S} +3 C 0 0 {5,S} {6,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {2,S} {3,S} {17,D} +6 C 0 0 {3,S} {7,S} {18,D} +7 O 0 2 {6,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 O 0 2 {5,D} +18 O 0 2 {6,D} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8621,9 +7225,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8631,25 +7232,25 @@ label = "C6H10O3b", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 O 0 {1,D} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {9,D} -7 C 0 {6,S} {8,S} {15,S} {16,S} -8 C 0 {7,S} {17,S} {18,S} {19,S} -9 O 0 {6,D} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {8,S} -18 H 0 {8,S} -19 H 0 {8,S} +1 C 0 0 {3,S} {5,S} {8,S} {9,S} +2 C 0 0 {4,S} {6,S} {10,S} {11,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {2,S} {15,S} {16,S} {17,S} +5 C 0 0 {1,S} {7,S} {18,D} +6 C 0 0 {2,S} {7,S} {19,D} +7 O 0 2 {5,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 O 0 2 {5,D} +19 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8662,9 +7263,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8672,26 +7270,26 @@ label = "C6H10O4a", molecule = """ -1 C 0 {2,S} {9,D} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,S} {17,S} {18,S} -6 C 0 {5,S} {7,D} {8,S} -7 O 0 {6,D} -8 O 0 {6,S} {19,S} -9 O 0 {1,D} -10 O 0 {1,S} {20,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {8,S} -20 H 0 {10,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {11,S} {12,S} +3 C 0 0 {1,S} {5,S} {13,S} {14,S} +4 C 0 0 {2,S} {6,S} {15,S} {16,S} +5 C 0 0 {3,S} {8,S} {18,D} +6 C 0 0 {4,S} {7,S} {17,D} +7 O 0 2 {6,S} {19,S} +8 O 0 2 {5,S} {20,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 O 0 2 {6,D} +18 O 0 2 {5,D} +19 H 0 0 {7,S} +20 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8704,9 +7302,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8714,26 +7309,26 @@ label = "C6H10O4b", molecule = """ -1 C 0 {2,S} {7,D} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 O 0 {1,D} -8 O 0 {1,S} {9,S} -9 C 0 {8,S} {10,S} {16,S} {17,S} -10 C 0 {9,S} {18,S} {19,S} {20,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {9,S} -17 H 0 {9,S} -18 H 0 {10,S} -19 H 0 {10,S} -20 H 0 {10,S} +1 C 0 0 {3,S} {7,S} {9,S} {10,S} +2 C 0 0 {4,S} {8,S} {11,S} {12,S} +3 C 0 0 {1,S} {13,S} {14,S} {15,S} +4 C 0 0 {2,S} {16,S} {17,S} {18,S} +5 C 0 0 {6,S} {8,S} {20,D} +6 C 0 0 {5,S} {7,S} {19,D} +7 O 0 2 {1,S} {6,S} +8 O 0 2 {2,S} {5,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 O 0 2 {6,D} +20 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8746,9 +7341,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8756,32 +7348,32 @@ label = "C6H10O4c", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {13,S} {14,S} {15,S} -3 O 0 {1,D} -4 O 0 {1,S} {16,S} -5 C 0 {6,S} {7,D} {8,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 O 0 {5,D} -8 O 0 {5,S} {20,S} -9 C 0 {10,S} {12,S} {21,S} {22,S} -10 C 0 {9,S} {11,S} {23,S} {24,S} -11 O 0 {10,S} {25,S} -12 O 0 {9,S} {26,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {2,S} -16 H 0 {4,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {8,S} -21 H 0 {9,S} -22 H 0 {9,S} -23 H 0 {10,S} -24 H 0 {10,S} -25 H 0 {11,S} -26 H 0 {12,S} +1 C 0 0 {2,S} {8,S} {11,S} {12,S} +2 C 0 0 {1,S} {7,S} {13,S} {14,S} +3 C 0 0 {5,S} {15,S} {16,S} {17,S} +4 C 0 0 {6,S} {18,S} {19,S} {20,S} +5 C 0 0 {3,S} {9,S} {21,D} +6 C 0 0 {4,S} {10,S} {22,D} +7 O 0 2 {2,S} {23,S} +8 O 0 2 {1,S} {24,S} +9 O 0 2 {5,S} {25,S} +10 O 0 2 {6,S} {26,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {3,S} +16 H 0 0 {3,S} +17 H 0 0 {3,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 H 0 0 {4,S} +21 O 0 2 {5,D} +22 O 0 2 {6,D} +23 H 0 0 {7,S} +24 H 0 0 {8,S} +25 H 0 0 {9,S} +26 H 0 0 {10,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8794,9 +7386,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8804,26 +7393,26 @@ label = "C6H10O4d", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {11,S} {12,S} {13,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {7,S} {14,S} -6 C 0 {5,S} {15,S} {16,S} {17,S} -7 O 0 {5,S} {8,S} -8 C 0 {7,S} {9,S} {10,D} -9 C 0 {8,S} {18,S} {19,S} {20,S} -10 O 0 {8,D} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {9,S} -19 H 0 {9,S} -20 H 0 {9,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {10,S} {11,S} {12,S} +3 C 0 0 {5,S} {13,S} {14,S} {15,S} +4 C 0 0 {6,S} {16,S} {17,S} {18,S} +5 C 0 0 {3,S} {7,S} {19,D} +6 C 0 0 {4,S} {8,S} {20,D} +7 O 0 2 {1,S} {5,S} +8 O 0 2 {1,S} {6,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 O 0 2 {5,D} +20 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8836,9 +7425,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8846,25 +7432,25 @@ label = "C6H12Oa", molecule = """ -1 C 0 {2,D} {3,S} {8,S} -2 C 0 {1,D} {9,S} {10,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {5,S} {7,S} {15,S} {16,S} -7 C 0 {6,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {10,S} {11,S} +3 C 0 0 {1,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {6,D} {7,S} {17,S} +6 C 0 0 {5,D} {18,S} {19,S} +7 O 0 2 {3,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8877,9 +7463,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8887,25 +7470,25 @@ label = "C6H12Ob", molecule = """ -1 C 0 {2,D} {3,S} {8,S} -2 C 0 {1,D} {9,S} {10,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {11,S} -5 C 0 {4,S} {12,S} {13,S} {14,S} -6 C 0 {4,S} {7,S} {15,S} {16,S} -7 C 0 {6,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {6,D} {7,S} {17,S} +6 C 0 0 {5,D} {18,S} {19,S} +7 O 0 2 {1,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8918,9 +7501,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8928,25 +7508,25 @@ label = "C6H12Oc", molecule = """ -1 C 0 {2,D} {3,S} {8,S} -2 C 0 {1,D} {9,S} {10,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 C 0 {4,S} {14,S} {15,S} {16,S} -7 C 0 {4,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {6,D} {7,S} {17,S} +6 C 0 0 {5,D} {18,S} {19,S} +7 O 0 2 {1,S} {5,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -8959,9 +7539,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -8969,25 +7546,25 @@ label = "C6H12Od", molecule = """ -1 C 0 {2,D} {3,S} {8,S} -2 C 0 {1,D} {9,S} {10,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {7,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 C 0 {5,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {7,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {6,D} {7,S} {17,S} +6 C 0 0 {5,D} {18,S} {19,S} +7 O 0 2 {2,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9000,9 +7577,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9010,25 +7584,25 @@ label = "C6H12Oe", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {11,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,D} {17,S} -7 C 0 {6,D} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {5,S} {7,S} {15,S} {16,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {6,D} {17,S} +6 C 0 0 {5,D} {18,S} {19,S} +7 O 0 2 {1,S} {2,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {2,S} +16 H 0 0 {2,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9041,9 +7615,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9051,25 +7622,25 @@ label = "C6H12Of", molecule = """ -1 C 0 {2,S} {4,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,D} {17,S} -7 C 0 {6,D} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {8,S} {9,S} +2 C 0 0 {1,S} {7,S} {10,S} {11,S} +3 C 0 0 {5,S} {7,S} {15,S} {16,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {6,D} {17,S} +6 C 0 0 {5,D} {18,S} {19,S} +7 O 0 2 {2,S} {3,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {3,S} +16 H 0 0 {3,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9082,9 +7653,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9092,25 +7660,25 @@ label = "C6H12Og", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {1,S} {5,S} {17,S} {18,S} -7 O 0 {1,S} {19,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {17,S} {18,S} +4 C 0 0 {2,S} {5,S} {11,S} {12,S} +5 C 0 0 {4,S} {6,S} {13,S} {14,S} +6 C 0 0 {3,S} {5,S} {15,S} {16,S} +7 O 0 2 {1,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {3,S} +18 H 0 0 {3,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9123,9 +7691,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9133,25 +7698,25 @@ label = "C6H12Oh", molecule = """ -1 C 0 {2,S} {7,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 O 0 {1,D} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,D} {19,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9164,9 +7729,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9174,25 +7736,25 @@ label = "C6H12Oi", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,D} {12,S} -4 O 0 {3,D} -5 C 0 {2,S} {6,S} {13,S} {14,S} -6 C 0 {5,S} {7,S} {15,S} {16,S} -7 C 0 {6,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {5,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,D} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9205,9 +7767,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9215,25 +7774,25 @@ label = "C6H12Oj", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,D} {14,S} -5 O 0 {4,D} -6 C 0 {2,S} {7,S} {15,S} {16,S} -7 C 0 {6,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,D} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9246,9 +7805,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9256,25 +7812,25 @@ label = "C6H12Ok", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,D} {16,S} -6 O 0 {5,D} -7 C 0 {2,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,D} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9287,9 +7843,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9297,25 +7850,25 @@ label = "C6H12Ol", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 C 0 {1,S} {4,S} {6,S} {13,S} -4 C 0 {3,S} {5,D} {14,S} -5 O 0 {4,D} -6 C 0 {3,S} {7,S} {15,S} {16,S} -7 C 0 {6,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,D} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9328,9 +7881,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9338,25 +7888,25 @@ label = "C6H12Om", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {7,S} -3 C 0 {2,S} {4,D} {11,S} -4 O 0 {3,D} -5 C 0 {2,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 C 0 {2,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 C 0 0 {1,S} {18,D} {19,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 O 0 2 {6,D} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9369,9 +7919,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9379,25 +7926,25 @@ label = "C6H12On", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,D} {12,S} -4 O 0 {3,D} -5 C 0 {2,S} {6,S} {7,S} {13,S} -6 C 0 {5,S} {14,S} {15,S} {16,S} -7 C 0 {5,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {2,S} {9,S} {10,S} {11,S} +6 C 0 0 {2,S} {18,D} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 O 0 2 {6,D} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9410,9 +7957,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9420,25 +7964,25 @@ label = "C6H12Oo", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,D} {13,S} -5 O 0 {4,D} -6 C 0 {2,S} {14,S} {15,S} {16,S} -7 C 0 {2,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,D} {19,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9451,9 +7995,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9461,25 +8002,25 @@ label = "C6H12Op", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,D} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 O 0 {2,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 C 0 0 {3,S} {5,S} {19,D} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9492,9 +8033,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9502,25 +8040,25 @@ label = "C6H12Oq", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {7,D} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 O 0 {3,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {6,S} {11,S} {12,S} +3 C 0 0 {5,S} {6,S} {9,S} {10,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {3,S} {13,S} {14,S} {15,S} +6 C 0 0 {2,S} {3,S} {19,D} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9533,9 +8071,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9543,25 +8078,25 @@ label = "C6H12Or", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,D} -6 C 0 {2,S} {7,S} {15,S} {16,S} -7 C 0 {6,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 C 0 0 {1,S} {5,S} {19,D} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9574,9 +8109,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9584,25 +8116,25 @@ label = "C6H12Os", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {6,D} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 O 0 {4,D} -7 C 0 {2,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {5,S} {19,D} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9615,9 +8147,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9625,25 +8154,25 @@ label = "C6H12Ot", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {12,S} {13,S} {14,S} -4 C 0 {1,S} {5,D} {6,S} -5 O 0 {4,D} -6 C 0 {4,S} {7,S} {15,S} {16,S} -7 C 0 {6,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {5,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {1,S} {2,S} {19,D} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9656,9 +8185,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9666,25 +8192,25 @@ label = "C6H12Ou", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,D} -6 C 0 {2,S} {14,S} {15,S} {16,S} -7 C 0 {2,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 C 0 0 {1,S} {5,S} {19,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9697,50 +8223,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 261, - label = "C6H12Ov", - molecule = -""" -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,D} -6 C 0 {2,S} {7,S} {15,S} {16,S} -7 C 0 {6,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([34.435,42.941,51.039,58.006,68.526,76.107,86.363],'cal/(mol*K)'), - H298 = (-67.791,'kcal/mol'), - S298 = (97.466,'cal/(mol*K)'), - ), - shortDesc = u"""3-methyl-2-pentanone, (�)""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9748,25 +8230,25 @@ label = "C6H12Ow", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 C 0 {1,S} {4,S} {7,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {7,S} {18,S} {19,S} -7 O 0 {3,S} {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {11,S} {12,S} +3 C 0 0 {1,S} {6,S} {9,S} {10,S} +4 C 0 0 {2,S} {5,S} {13,S} {14,S} +5 C 0 0 {4,S} {7,S} {15,S} {16,S} +6 C 0 0 {3,S} {17,S} {18,S} {19,S} +7 O 0 2 {1,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9779,9 +8261,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9789,25 +8268,25 @@ label = "C6H12Ox", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 C 0 {1,S} {4,S} {7,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 O 0 {5,S} {7,S} -7 C 0 {3,S} {6,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {11,S} {12,S} +3 C 0 0 {1,S} {6,S} {9,S} {10,S} +4 C 0 0 {1,S} {7,S} {15,S} {16,S} +5 C 0 0 {2,S} {7,S} {13,S} {14,S} +6 C 0 0 {3,S} {17,S} {18,S} {19,S} +7 O 0 2 {4,S} {5,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9820,9 +8299,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9830,25 +8306,25 @@ label = "C6H12Oy", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 O 0 {2,S} {5,S} -7 C 0 {2,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,S} {10,S} {11,S} +4 C 0 0 {3,S} {7,S} {12,S} {13,S} +5 C 0 0 {1,S} {14,S} {15,S} {16,S} +6 C 0 0 {1,S} {17,S} {18,S} {19,S} +7 O 0 2 {1,S} {4,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9861,9 +8337,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9871,25 +8344,25 @@ label = "C6H12Oz", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {7,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 O 0 {2,S} {5,S} -7 C 0 {3,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {6,S} {7,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,S} {11,S} +4 C 0 0 {3,S} {7,S} {12,S} {13,S} +5 C 0 0 {1,S} {17,S} {18,S} {19,S} +6 C 0 0 {2,S} {14,S} {15,S} {16,S} +7 O 0 2 {2,S} {4,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9902,9 +8375,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9912,25 +8382,25 @@ label = "C6H12Oaa", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {7,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 O 0 {2,S} {5,S} -7 C 0 {4,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {8,S} +2 C 0 0 {3,S} {6,S} {7,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,S} {11,S} +4 C 0 0 {1,S} {7,S} {12,S} {13,S} +5 C 0 0 {1,S} {17,S} {18,S} {19,S} +6 C 0 0 {2,S} {14,S} {15,S} {16,S} +7 O 0 2 {2,S} {4,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9943,9 +8413,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9953,25 +8420,25 @@ label = "C6H12Obb", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {7,S} {16,S} -6 O 0 {2,S} {5,S} -7 C 0 {5,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {6,S} {7,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,S} {11,S} +4 C 0 0 {2,S} {3,S} {12,S} {13,S} +5 C 0 0 {1,S} {14,S} {15,S} {16,S} +6 C 0 0 {2,S} {17,S} {18,S} {19,S} +7 O 0 2 {1,S} {2,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -9984,9 +8451,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -9994,25 +8458,25 @@ label = "C6H12Occ", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 C 0 {2,S} {5,S} {15,S} {16,S} -7 C 0 {2,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {7,S} {10,S} {11,S} +5 C 0 0 {1,S} {14,S} {15,S} {16,S} +6 C 0 0 {1,S} {17,S} {18,S} {19,S} +7 O 0 2 {3,S} {4,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10025,9 +8489,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10035,25 +8496,25 @@ label = "C6H12Odd", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {7,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {6,S} -6 C 0 {2,S} {5,S} {15,S} {16,S} -7 C 0 {3,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {6,S} {9,S} +3 C 0 0 {2,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {7,S} {12,S} {13,S} +5 C 0 0 {1,S} {14,S} {15,S} {16,S} +6 C 0 0 {2,S} {17,S} {18,S} {19,S} +7 O 0 2 {3,S} {4,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10066,50 +8527,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 270, - label = "C6H12Oee", - molecule = -""" -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,S} {6,D} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 O 0 {4,D} -7 C 0 {2,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([34.435,42.941,51.039,58.006,68.526,76.107,86.363],'cal/(mol*K)'), - H298 = (-67.791,'kcal/mol'), - S298 = (97.466,'cal/(mol*K)'), - ), - shortDesc = u"""2,2-dimethyl-3-butanone""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10117,26 +8534,26 @@ label = "C6H12O2a", molecule = """ -1 C 0 {2,S} {7,D} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 O 0 {1,D} -8 O 0 {1,S} {20,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {6,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 C 0 0 {4,S} {7,S} {19,D} +7 O 0 2 {6,S} {20,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10149,9 +8566,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10159,26 +8573,26 @@ label = "C6H12O2b", molecule = """ -1 C 0 {2,S} {3,S} {9,S} {10,S} -2 C 0 {1,S} {11,S} {12,S} {13,S} -3 C 0 {1,S} {4,S} {7,S} {14,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {15,S} -7 C 0 {3,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {6,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 C 0 0 {1,S} {7,S} {19,D} +7 O 0 2 {6,S} {20,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10191,9 +8605,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10201,26 +8612,26 @@ label = "C6H12O2c", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {14,S} -7 C 0 {2,S} {15,S} {16,S} {17,S} -8 C 0 {2,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {7,S} {19,D} +7 O 0 2 {6,S} {20,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10233,9 +8644,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10243,26 +8651,26 @@ label = "C6H12O2d", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {6,S} {8,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {12,S} -6 C 0 {2,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 C 0 {2,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {2,S} {13,S} {14,S} {15,S} +6 C 0 0 {1,S} {7,S} {19,D} +7 O 0 2 {6,S} {20,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 O 0 2 {6,D} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10275,9 +8683,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10285,26 +8690,26 @@ label = "C6H12O2e", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {6,S} {12,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {13,S} -6 C 0 {2,S} {7,S} {8,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 C 0 {6,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {6,S} {9,S} +3 C 0 0 {1,S} {13,S} {14,S} {15,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {2,S} {10,S} {11,S} {12,S} +6 C 0 0 {2,S} {7,S} {19,D} +7 O 0 2 {6,S} {20,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 O 0 2 {6,D} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10317,9 +8722,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10327,26 +8729,26 @@ label = "C6H12O2f", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {6,S} {12,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {13,S} -6 C 0 {2,S} {7,S} {14,S} {15,S} -7 C 0 {6,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {5,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 C 0 0 {1,S} {7,S} {19,D} +7 O 0 2 {6,S} {20,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10359,9 +8761,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10369,26 +8768,26 @@ label = "C6H12O2g", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {7,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {15,S} -7 C 0 {2,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {3,S} {7,S} {19,D} +7 O 0 2 {6,S} {20,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10401,9 +8800,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10411,26 +8807,26 @@ label = "C6H12O2h", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {8,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {17,S} -8 C 0 {2,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {3,S} {7,S} {19,D} +7 O 0 2 {6,S} {20,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10443,9 +8839,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10453,26 +8846,26 @@ label = "C6H12O2i", molecule = """ -1 C 0 {2,D} {3,S} {9,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {7,S} {14,S} {15,S} -7 C 0 {6,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {7,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,D} {20,S} +7 O 0 2 {4,S} {6,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10485,9 +8878,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10495,26 +8885,26 @@ label = "C6H12O2j", molecule = """ -1 C 0 {2,D} {3,S} {9,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 C 0 {4,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {5,S} {11,S} {12,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {3,S} {13,S} {14,S} {15,S} +6 C 0 0 {7,S} {19,D} {20,S} +7 O 0 2 {1,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 O 0 2 {6,D} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10527,9 +8917,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10537,26 +8924,26 @@ label = "C6H12O2k", molecule = """ -1 C 0 {2,D} {3,S} {9,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {8,S} {12,S} -6 C 0 {5,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 C 0 {5,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {2,S} {13,S} {14,S} {15,S} +6 C 0 0 {7,S} {19,D} {20,S} +7 O 0 2 {3,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 O 0 2 {6,D} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10569,9 +8956,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10579,26 +8963,26 @@ label = "C6H12O2l", molecule = """ -1 C 0 {2,D} {3,S} {9,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {7,S} {8,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 C 0 {6,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,D} {20,S} +7 O 0 2 {3,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10611,9 +8995,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10621,26 +9002,26 @@ label = "C6H12O2m", molecule = """ -1 C 0 {2,D} {3,S} {9,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 C 0 {4,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,D} {20,S} +7 O 0 2 {1,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10653,9 +9034,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10663,26 +9041,26 @@ label = "C6H12O2n", molecule = """ -1 C 0 {2,D} {3,S} {9,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 C 0 {4,S} {6,S} {10,S} {11,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 C 0 {4,S} {15,S} {16,S} {17,S} -8 C 0 {4,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {13,S} {14,S} {15,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {2,S} {10,S} {11,S} {12,S} +6 C 0 0 {7,S} {19,D} {20,S} +7 O 0 2 {1,S} {6,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 O 0 2 {6,D} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10695,9 +9073,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10705,26 +9080,26 @@ label = "C6H12O2o", molecule = """ -1 C 0 {2,D} {3,S} {9,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {8,S} {10,S} -5 C 0 {4,S} {6,S} {7,S} {11,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 C 0 {5,S} {15,S} {16,S} {17,S} -8 C 0 {4,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {7,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,D} {20,S} +7 O 0 2 {2,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10737,9 +9112,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10747,26 +9119,26 @@ label = "C6H12O2p", molecule = """ -1 C 0 {2,D} {3,S} {9,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {7,S} {8,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 C 0 {5,S} {15,S} {16,S} {17,S} -8 C 0 {5,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,D} {20,S} +7 O 0 2 {2,S} {6,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10779,9 +9151,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10789,26 +9158,26 @@ label = "C6H12O2q", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {7,S} {14,S} {15,S} -7 C 0 {6,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {10,S} {11,S} +3 C 0 0 {1,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {6,S} {17,S} {18,S} {19,S} +6 C 0 0 {5,S} {7,S} {20,D} +7 O 0 2 {3,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10821,9 +9190,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10831,26 +9197,26 @@ label = "C6H12O2r", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {7,S} {8,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 C 0 {6,S} {18,S} {19,S} {20,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {7,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {6,S} {17,S} {18,S} {19,S} +6 C 0 0 {5,S} {7,S} {20,D} +7 O 0 2 {2,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10863,9 +9229,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10873,26 +9236,26 @@ label = "C6H12O2s", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {7,S} {12,S} -6 C 0 {5,S} {13,S} {14,S} {15,S} -7 C 0 {5,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {6,S} {17,S} {18,S} {19,S} +6 C 0 0 {5,S} {7,S} {20,D} +7 O 0 2 {1,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10905,9 +9268,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10915,26 +9275,26 @@ label = "C6H12O2t", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {7,S} {8,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 C 0 {5,S} {15,S} {16,S} {17,S} -8 C 0 {5,S} {18,S} {19,S} {20,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {6,S} {17,S} {18,S} {19,S} +6 C 0 0 {5,S} {7,S} {20,D} +7 O 0 2 {1,S} {6,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10947,9 +9307,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10957,26 +9314,26 @@ label = "C6H12O2u", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 O 0 {1,D} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {14,S} {15,S} -7 C 0 {6,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 C 0 0 {5,S} {6,S} {10,S} {11,S} +3 C 0 0 {1,S} {7,S} {12,S} {13,S} +4 C 0 0 {1,S} {17,S} {18,S} {19,S} +5 C 0 0 {2,S} {14,S} {15,S} {16,S} +6 C 0 0 {2,S} {7,S} {20,D} +7 O 0 2 {3,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -10989,9 +9346,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -10999,26 +9353,26 @@ label = "C6H12O2v", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 O 0 {1,D} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {8,S} {14,S} -7 C 0 {6,S} {15,S} {16,S} {17,S} -8 C 0 {6,S} {18,S} {19,S} {20,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {5,S} {6,S} {9,S} {10,S} +3 C 0 0 {1,S} {14,S} {15,S} {16,S} +4 C 0 0 {1,S} {17,S} {18,S} {19,S} +5 C 0 0 {2,S} {11,S} {12,S} {13,S} +6 C 0 0 {2,S} {7,S} {20,D} +7 O 0 2 {1,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {3,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11031,9 +9385,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11041,26 +9392,26 @@ label = "C6H12O2w", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {8,S} {9,S} +2 C 0 0 {1,S} {6,S} {10,S} {11,S} +3 C 0 0 {5,S} {7,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {3,S} {17,S} {18,S} {19,S} +6 C 0 0 {2,S} {7,S} {20,D} +7 O 0 2 {3,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11073,9 +9424,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11083,26 +9431,26 @@ label = "C6H12O2x", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 C 0 {2,S} {13,S} {14,S} {15,S} -5 O 0 {1,D} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {3,S} {4,S} {6,S} {8,S} +2 C 0 0 {5,S} {7,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {2,S} {17,S} {18,S} {19,S} +6 C 0 0 {1,S} {7,S} {20,D} +7 O 0 2 {2,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11115,9 +9463,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11125,42 +9470,42 @@ label = "C6H12O2y", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {15,S} -2 C 0 {1,S} {3,S} {16,S} {17,S} -3 C 0 {2,S} {4,S} {18,S} {19,S} -4 C 0 {3,S} {5,S} {20,S} {21,S} -5 C 0 {4,S} {6,S} {22,S} {23,S} -6 C 0 {1,S} {5,S} {24,S} {25,S} -7 O 0 {1,S} {8,S} -8 O 0 {7,S} {9,S} -9 C 0 {8,S} {10,S} {14,S} {26,S} -10 C 0 {9,S} {11,S} {27,S} {28,S} -11 C 0 {10,S} {12,S} {29,S} {30,S} -12 C 0 {11,S} {13,S} {31,S} {32,S} -13 C 0 {12,S} {14,S} {33,S} {34,S} -14 C 0 {9,S} {13,S} {35,S} {36,S} -15 H 0 {1,S} -16 H 0 {2,S} -17 H 0 {2,S} -18 H 0 {3,S} -19 H 0 {3,S} -20 H 0 {4,S} -21 H 0 {4,S} -22 H 0 {5,S} -23 H 0 {5,S} -24 H 0 {6,S} -25 H 0 {6,S} -26 H 0 {9,S} -27 H 0 {10,S} -28 H 0 {10,S} -29 H 0 {11,S} -30 H 0 {11,S} -31 H 0 {12,S} -32 H 0 {12,S} -33 H 0 {13,S} -34 H 0 {13,S} -35 H 0 {14,S} -36 H 0 {14,S} +1 C 0 0 {2,S} {6,S} {7,S} {15,S} +2 C 0 0 {1,S} {3,S} {16,S} {17,S} +3 C 0 0 {2,S} {4,S} {18,S} {19,S} +4 C 0 0 {3,S} {5,S} {20,S} {21,S} +5 C 0 0 {4,S} {6,S} {22,S} {23,S} +6 C 0 0 {1,S} {5,S} {24,S} {25,S} +7 O 0 2 {1,S} {8,S} +8 O 0 2 {7,S} {9,S} +9 C 0 0 {8,S} {10,S} {14,S} {26,S} +10 C 0 0 {9,S} {11,S} {27,S} {28,S} +11 C 0 0 {10,S} {12,S} {29,S} {30,S} +12 C 0 0 {11,S} {13,S} {31,S} {32,S} +13 C 0 0 {12,S} {14,S} {33,S} {34,S} +14 C 0 0 {9,S} {13,S} {35,S} {36,S} +15 H 0 0 {1,S} +16 H 0 0 {2,S} +17 H 0 0 {2,S} +18 H 0 0 {3,S} +19 H 0 0 {3,S} +20 H 0 0 {4,S} +21 H 0 0 {4,S} +22 H 0 0 {5,S} +23 H 0 0 {5,S} +24 H 0 0 {6,S} +25 H 0 0 {6,S} +26 H 0 0 {9,S} +27 H 0 0 {10,S} +28 H 0 0 {10,S} +29 H 0 0 {11,S} +30 H 0 0 {11,S} +31 H 0 0 {12,S} +32 H 0 0 {12,S} +33 H 0 0 {13,S} +34 H 0 0 {13,S} +35 H 0 0 {14,S} +36 H 0 0 {14,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11173,9 +9518,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11183,26 +9525,26 @@ label = "C6H12O2z", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {8,D} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 O 0 {4,S} {17,S} -7 C 0 {4,S} {18,S} {19,S} {20,S} -8 O 0 {2,D} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {7,S} -19 H 0 {7,S} -20 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {6,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {5,S} {19,D} +7 O 0 2 {1,S} {20,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11215,9 +9557,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11225,26 +9564,26 @@ label = "C6H12O2aa", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {10,S} {11,S} {12,S} -6 C 0 {1,S} {13,S} {14,S} {15,S} -7 C 0 {1,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {6,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 C 0 0 {7,S} {17,S} {18,S} {19,S} +6 C 0 0 {1,S} {7,S} {20,D} +7 O 0 2 {5,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11257,93 +9596,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 298, - label = "C6H12O2bb", - molecule = -""" -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {7,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {15,S} -7 C 0 {2,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([36.163,45.046,53.097,59.759,69.996,78.537,89.065],'cal/(mol*K)'), - H298 = (-122.606,'kcal/mol'), - S298 = (105.161,'cal/(mol*K)'), - ), - shortDesc = u"""3-methylpentanoic acid""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 299, - label = "C6H12O2cc", - molecule = -""" -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {6,S} {12,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {13,S} -6 C 0 {2,S} {7,S} {14,S} {15,S} -7 C 0 {6,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {18,S} {19,S} {20,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} -20 H 0 {8,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([36.163,45.046,53.097,59.759,69.996,78.537,89.065],'cal/(mol*K)'), - H298 = (-122.606,'kcal/mol'), - S298 = (105.166,'cal/(mol*K)'), - ), - shortDesc = u"""2-methylpentanoic acid""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11351,27 +9603,27 @@ label = "C6H12O3a", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 O 0 {1,D} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {5,S} {7,S} {15,S} {16,S} -7 O 0 {6,S} {8,S} -8 C 0 {7,S} {9,S} {17,S} {18,S} -9 C 0 {8,S} {19,S} {20,S} {21,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {8,S} -18 H 0 {8,S} -19 H 0 {9,S} -20 H 0 {9,S} -21 H 0 {9,S} +1 C 0 0 {2,S} {7,S} {11,S} {12,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {7,S} {13,S} {14,S} +4 C 0 0 {3,S} {15,S} {16,S} {17,S} +5 C 0 0 {6,S} {18,S} {19,S} {20,S} +6 C 0 0 {5,S} {8,S} {21,D} +7 O 0 2 {1,S} {3,S} +8 O 0 2 {2,S} {6,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11384,9 +9636,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11394,27 +9643,27 @@ label = "C6H12O3b", molecule = """ -1 O 0 {2,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 O 0 {3,S} {12,S} -6 C 0 {2,S} {7,S} {13,S} {14,S} -7 C 0 {6,S} {8,S} {15,S} {16,S} -8 C 0 {7,S} {9,S} {17,S} {18,S} -9 C 0 {8,S} {19,S} {20,S} {21,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {8,S} -18 H 0 {8,S} -19 H 0 {9,S} -20 H 0 {9,S} -21 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {12,S} {13,S} +3 C 0 0 {1,S} {6,S} {7,S} {9,S} +4 C 0 0 {2,S} {5,S} {14,S} {15,S} +5 C 0 0 {4,S} {16,S} {17,S} {18,S} +6 C 0 0 {3,S} {8,S} {19,D} +7 O 0 2 {3,S} {20,S} +8 O 0 2 {6,S} {21,S} +9 H 0 0 {3,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 O 0 2 {6,D} +20 H 0 0 {7,S} +21 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11427,9 +9676,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11437,27 +9683,27 @@ label = "C6H12O3c", molecule = """ -1 C 0 {2,S} {10,S} {11,S} {12,S} -2 C 0 {1,S} {3,S} {8,S} {13,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {4,S} {7,S} -7 C 0 {6,S} {8,S} {9,S} {18,S} -8 O 0 {2,S} {7,S} -9 C 0 {7,S} {19,S} {20,S} {21,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {7,S} -19 H 0 {9,S} -20 H 0 {9,S} -21 H 0 {9,S} +1 C 0 0 {4,S} {7,S} {9,S} {10,S} +2 C 0 0 {5,S} {7,S} {8,S} {11,S} +3 C 0 0 {6,S} {8,S} {9,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {3,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {2,S} +8 O 0 2 {2,S} {3,S} +9 O 0 2 {1,S} {3,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11470,9 +9716,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11480,27 +9723,27 @@ label = "C6H14Oa", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {1,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {12,S} {13,S} +3 C 0 0 {1,S} {5,S} {8,S} {9,S} +4 C 0 0 {2,S} {6,S} {14,S} {15,S} +5 C 0 0 {3,S} {7,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 O 0 2 {5,S} {21,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11513,9 +9756,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11523,27 +9763,27 @@ label = "C6H14Ob", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {2,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {5,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,S} {11,S} {12,S} +4 C 0 0 {3,S} {6,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {21,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11556,9 +9796,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11566,27 +9803,27 @@ label = "C6H14Oc", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {7,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {3,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {11,S} {12,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {21,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11599,9 +9836,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11609,27 +9843,27 @@ label = "C6H14Od", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {14,S} -5 C 0 {2,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {7,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {4,S} {21,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11642,9 +9876,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11652,27 +9883,27 @@ label = "C6H14Oe", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {16,S} -6 C 0 {2,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {7,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {4,S} {21,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11685,9 +9916,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11695,27 +9923,27 @@ label = "C6H14Of", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 O 0 {5,S} {18,S} -7 C 0 {2,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {5,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,S} {11,S} {12,S} +4 C 0 0 {3,S} {7,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 O 0 2 {4,S} {21,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11728,9 +9956,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11738,27 +9963,27 @@ label = "C6H14Og", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {4,S} {18,S} -7 C 0 {2,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {8,S} +2 C 0 0 {3,S} {6,S} {7,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {2,S} {15,S} {16,S} {17,S} +7 O 0 2 {2,S} {21,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11771,9 +9996,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11781,27 +10003,27 @@ label = "C6H14Oh", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {2,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {21,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11814,9 +10036,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11824,27 +10043,27 @@ label = "C6H14Oi", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {5,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {3,S} {16,S} -6 C 0 {2,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {7,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {2,S} {21,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11857,9 +10076,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11867,27 +10083,27 @@ label = "C6H14Oj", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {11,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {7,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {4,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {7,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {2,S} {21,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11900,9 +10116,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11910,27 +10123,27 @@ label = "C6H14Ok", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 C 0 {2,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {2,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {21,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11943,9 +10156,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11953,27 +10163,27 @@ label = "C6H14Ol", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 C 0 {1,S} {4,S} {6,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {16,S} -6 C 0 {3,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {7,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {4,S} {21,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -11986,9 +10196,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -11996,27 +10203,27 @@ label = "C6H14Om", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {13,S} -5 C 0 {2,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 C 0 {2,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {2,S} {15,S} {16,S} {17,S} +7 O 0 2 {3,S} {21,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12029,9 +10236,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12039,27 +10243,27 @@ label = "C6H14On", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {14,S} -5 C 0 {2,S} {6,S} {7,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 C 0 {5,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {6,S} {9,S} +3 C 0 0 {1,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 O 0 2 {3,S} {21,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12072,9 +10276,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12082,27 +10283,27 @@ label = "C6H14Op", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 C 0 {2,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 O 0 2 {3,S} {21,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12115,9 +10316,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12125,27 +10323,27 @@ label = "C6H14Oq", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {5,S} {6,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 C 0 {4,S} {18,S} {19,S} {20,S} -7 O 0 {2,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {21,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12158,9 +10356,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12168,27 +10363,27 @@ label = "C6H14Or", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 C 0 {2,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {2,S} {12,S} {13,S} {14,S} +7 O 0 2 {2,S} {21,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12201,138 +10396,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 320, - label = "C6H14Ot", - molecule = -""" -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {2,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([37.384,47.369,56.653,64.34,75.409,83.544,95.79],'cal/(mol*K)'), - H298 = (-79.551,'kcal/mol'), - S298 = (96.727,'cal/(mol*K)'), - ), - shortDesc = u"""(RS)-2-hexanol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 321, - label = "C6H14Ov", - molecule = -""" -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {7,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {3,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([37.384,47.369,56.653,64.34,75.409,83.544,95.79],'cal/(mol*K)'), - H298 = (-79.551,'kcal/mol'), - S298 = (96.728,'cal/(mol*K)'), - ), - shortDesc = u"""3-hexanol, (R)""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 322, - label = "C6H14Ow", - molecule = -""" -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {16,S} -6 C 0 {2,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([37.384,47.369,56.653,64.34,75.409,83.544,95.79],'cal/(mol*K)'), - H298 = (-79.551,'kcal/mol'), - S298 = (96.725,'cal/(mol*K)'), - ), - shortDesc = u"""3-methyl-1-pentanol, (�)""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12340,27 +10403,27 @@ label = "C6H14Ox", molecule = """ -1 C 0 {2,S} {4,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {3,S} {5,S} {8,S} {9,S} +2 C 0 0 {4,S} {6,S} {10,S} {11,S} +3 C 0 0 {1,S} {7,S} {12,S} {13,S} +4 C 0 0 {2,S} {7,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {19,S} {20,S} {21,S} +7 O 0 2 {3,S} {4,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12373,9 +10436,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12383,27 +10443,27 @@ label = "C6H14Oy", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {12,S} {13,S} {14,S} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {4,S} {5,S} {7,S} {8,S} +2 C 0 0 {3,S} {6,S} {9,S} {10,S} +3 C 0 0 {2,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {3,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12416,9 +10476,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12426,27 +10483,27 @@ label = "C6H14Oz", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {12,S} {13,S} {14,S} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {7,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 C 0 {5,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {7,S} {8,S} +2 C 0 0 {5,S} {6,S} {7,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {2,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12459,9 +10516,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12469,27 +10523,27 @@ label = "C6H14Oaa", molecule = """ -1 C 0 {2,S} {6,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {16,S} {17,S} {18,S} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {7,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 O 0 2 {4,S} {6,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12502,9 +10556,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12512,27 +10563,27 @@ label = "C6H14Obb", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {16,S} {17,S} {18,S} -6 O 0 {2,S} {7,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {5,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12545,9 +10596,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12555,27 +10603,27 @@ label = "C6H14Occ", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 C 0 {2,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 O 0 2 {3,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12588,9 +10636,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12598,27 +10643,27 @@ label = "C6H14Odd", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {6,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 C 0 {2,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 O 0 2 {3,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12631,9 +10676,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12641,27 +10683,27 @@ label = "C6H14Oee", molecule = """ -1 C 0 {2,S} {3,S} {8,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 C 0 {1,S} {4,S} {6,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {16,S} {17,S} {18,S} -6 O 0 {3,S} {7,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 C 0 0 {3,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12674,9 +10716,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12684,27 +10723,27 @@ label = "C6H14Off", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {5,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 C 0 {3,S} {16,S} {17,S} {18,S} -6 O 0 {2,S} {7,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {7,S} {9,S} +3 C 0 0 {1,S} {13,S} {14,S} {15,S} +4 C 0 0 {1,S} {16,S} {17,S} {18,S} +5 C 0 0 {2,S} {10,S} {11,S} {12,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 O 0 2 {2,S} {6,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {4,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12717,9 +10756,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12727,27 +10763,27 @@ label = "C6H14Ogg", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {16,S} {17,S} {18,S} -6 O 0 {1,S} {7,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {6,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12760,9 +10796,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12770,27 +10803,27 @@ label = "C6H14Ohh", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 C 0 {2,S} {16,S} {17,S} {18,S} -7 C 0 {2,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 O 0 2 {2,S} {6,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12803,9 +10836,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12813,27 +10843,27 @@ label = "C6H14Oii", molecule = """ -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {5,S} {10,S} {11,S} +3 C 0 0 {1,S} {7,S} {12,S} {13,S} +4 C 0 0 {6,S} {7,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {4,S} {19,S} {20,S} {21,S} +7 O 0 2 {3,S} {4,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12846,9 +10876,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12856,27 +10883,27 @@ label = "C6H14Ojj", molecule = """ -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {14,S} {15,S} {16,S} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {7,S} {9,S} {10,S} +3 C 0 0 {6,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {3,S} {19,S} {20,S} {21,S} +7 O 0 2 {2,S} {3,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12889,9 +10916,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12899,27 +10923,27 @@ label = "C6H14Okk", molecule = """ -1 C 0 {2,S} {3,S} {5,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {6,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {3,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {3,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12932,9 +10956,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -12942,27 +10963,27 @@ label = "C6H14Oll", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {14,S} {15,S} {16,S} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {5,S} {7,S} +2 C 0 0 {6,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -12975,95 +10996,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 338, - label = "C6H14Omm", - molecule = -""" -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {2,S} {21,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([37.384,47.369,56.653,64.34,75.409,83.544,95.79],'cal/(mol*K)'), - H298 = (-79.551,'kcal/mol'), - S298 = (96.728,'cal/(mol*K)'), - ), - shortDesc = u"""(S)-(+)-2-hexanol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 339, - label = "C6H14Onn", - molecule = -""" -1 C 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {1,S} {21,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([37.384,47.369,56.653,64.34,75.409,83.544,95.79],'cal/(mol*K)'), - H298 = (-79.551,'kcal/mol'), - S298 = (96.731,'cal/(mol*K)'), - ), - shortDesc = u"""tert-hexyl alcohol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13071,28 +11003,28 @@ label = "C6H14O2a", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 O 0 {3,S} {6,S} -6 C 0 {5,S} {7,S} {15,S} {16,S} -7 C 0 {6,S} {17,S} {18,S} {19,S} -8 C 0 {1,S} {20,S} {21,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} -20 H 0 {8,S} -21 H 0 {8,S} -22 H 0 {8,S} +1 C 0 0 {4,S} {7,S} {8,S} {9,S} +2 C 0 0 {6,S} {7,S} {10,S} {11,S} +3 C 0 0 {5,S} {8,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 C 0 0 {3,S} {17,S} {18,S} {19,S} +6 C 0 0 {2,S} {20,S} {21,S} {22,S} +7 O 0 2 {1,S} {2,S} +8 O 0 2 {1,S} {3,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13105,9 +11037,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13115,28 +11044,28 @@ label = "C6H14O2b", molecule = """ -1 C 0 {2,S} {5,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {15,S} {16,S} {17,S} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {8,S} {20,S} {21,S} -8 O 0 {7,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {6,S} {11,S} {12,S} +3 C 0 0 {1,S} {7,S} {13,S} {14,S} +4 C 0 0 {5,S} {7,S} {15,S} {16,S} +5 C 0 0 {4,S} {8,S} {17,S} {18,S} +6 C 0 0 {2,S} {19,S} {20,S} {21,S} +7 O 0 2 {3,S} {4,S} +8 O 0 2 {5,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13149,9 +11078,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13159,28 +11085,28 @@ label = "C6H14O2c", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,S} {17,S} {18,S} -6 C 0 {5,S} {7,S} {19,S} {20,S} -7 O 0 {6,S} {21,S} -8 O 0 {1,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {11,S} {12,S} +2 C 0 0 {1,S} {4,S} {13,S} {14,S} +3 C 0 0 {1,S} {5,S} {9,S} {10,S} +4 C 0 0 {2,S} {6,S} {15,S} {16,S} +5 C 0 0 {3,S} {8,S} {17,S} {18,S} +6 C 0 0 {4,S} {7,S} {19,S} {20,S} +7 O 0 2 {6,S} {21,S} +8 O 0 2 {5,S} {22,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13193,9 +11119,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13203,28 +11126,28 @@ label = "C6H14O2d", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {7,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {2,S} {21,S} -8 O 0 {1,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {5,S} {7,S} {9,S} +2 C 0 0 {1,S} {3,S} {10,S} {11,S} +3 C 0 0 {2,S} {4,S} {12,S} {13,S} +4 C 0 0 {3,S} {6,S} {14,S} {15,S} +5 C 0 0 {1,S} {8,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {21,S} +8 O 0 2 {5,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13237,9 +11160,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13247,28 +11167,28 @@ label = "C6H14O2e", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {7,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {3,S} {21,S} -8 O 0 {1,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {7,S} {9,S} +2 C 0 0 {1,S} {4,S} {12,S} {13,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {6,S} {14,S} {15,S} +5 C 0 0 {3,S} {8,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {21,S} +8 O 0 2 {5,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13281,9 +11201,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13291,28 +11208,28 @@ label = "C6H14O2f", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {7,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {4,S} {21,S} -8 O 0 {1,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {7,S} {9,S} +2 C 0 0 {1,S} {3,S} {12,S} {13,S} +3 C 0 0 {2,S} {5,S} {10,S} {11,S} +4 C 0 0 {1,S} {6,S} {14,S} {15,S} +5 C 0 0 {3,S} {8,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {21,S} +8 O 0 2 {5,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13325,9 +11242,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13335,28 +11249,28 @@ label = "C6H14O2g", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,S} {7,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {5,S} {21,S} -8 O 0 {1,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {6,S} {7,S} {9,S} +2 C 0 0 {1,S} {3,S} {14,S} {15,S} +3 C 0 0 {2,S} {4,S} {12,S} {13,S} +4 C 0 0 {3,S} {5,S} {10,S} {11,S} +5 C 0 0 {4,S} {8,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {21,S} +8 O 0 2 {5,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {2,S} +15 H 0 0 {2,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13369,53 +11283,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 347, - label = "C6H14O2h", - molecule = -""" -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,S} {17,S} {18,S} -6 C 0 {5,S} {7,S} {19,S} {20,S} -7 O 0 {6,S} {21,S} -8 O 0 {1,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([40.296,49.856,59.096,66.888,78.312,86.953,99.434],'cal/(mol*K)'), - H298 = (-112.186,'kcal/mol'), - S298 = (113.216,'cal/(mol*K)'), - ), - shortDesc = u"""1,6-hexanediol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13423,28 +11290,28 @@ label = "C6H14O2i", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {8,S} {12,S} -3 C 0 {2,S} {4,S} {7,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {3,S} {21,S} -8 O 0 {2,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {7,S} {10,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {11,S} {12,S} +4 C 0 0 {3,S} {6,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {21,S} +8 O 0 2 {2,S} {22,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13457,9 +11324,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13467,28 +11331,28 @@ label = "C6H14O2j", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {8,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {7,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {4,S} {21,S} -8 O 0 {2,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {3,S} {4,S} {7,S} {10,S} +2 C 0 0 {3,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {11,S} {12,S} +4 C 0 0 {1,S} {6,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {21,S} +8 O 0 2 {2,S} {22,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13501,9 +11365,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13511,28 +11372,28 @@ label = "C6H14O2k", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {8,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,S} {7,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {5,S} {21,S} -8 O 0 {2,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {3,S} {5,S} {8,S} {9,S} +2 C 0 0 {4,S} {6,S} {7,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,S} {12,S} +4 C 0 0 {2,S} {3,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 O 0 2 {2,S} {21,S} +8 O 0 2 {1,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13545,9 +11406,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13555,28 +11413,28 @@ label = "C6H14O2l", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {12,S} {13,S} -3 C 0 {2,S} {4,S} {8,S} {14,S} -4 C 0 {3,S} {5,S} {7,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {4,S} {21,S} -8 O 0 {3,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {7,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 O 0 2 {2,S} {21,S} +8 O 0 2 {1,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13589,9 +11447,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13599,28 +11454,28 @@ label = "C6H14O2m", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {14,S} -5 C 0 {2,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 O 0 {2,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {8,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {22,S} +8 O 0 2 {4,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13633,9 +11488,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13643,28 +11495,28 @@ label = "C6H14O2n", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 O 0 {3,S} {15,S} -5 C 0 {2,S} {6,S} {8,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 O 0 {5,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {5,S} {9,S} +2 C 0 0 {1,S} {3,S} {7,S} {10,S} +3 C 0 0 {2,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {8,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {2,S} {22,S} +8 O 0 2 {4,S} {21,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13677,9 +11529,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13687,28 +11536,28 @@ label = "C6H14O2o", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 O 0 {3,S} {15,S} -5 C 0 {2,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {8,S} {20,S} {21,S} -8 O 0 {7,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {6,S} {9,S} +2 C 0 0 {1,S} {3,S} {10,S} {11,S} +3 C 0 0 {2,S} {5,S} {12,S} {13,S} +4 C 0 0 {1,S} {7,S} {14,S} {15,S} +5 C 0 0 {3,S} {8,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 O 0 2 {4,S} {21,S} +8 O 0 2 {5,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13721,9 +11570,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13731,28 +11577,28 @@ label = "C6H14O2p", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {7,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {4,S} {21,S} -8 O 0 {2,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {22,S} +8 O 0 2 {2,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13765,9 +11611,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13775,28 +11618,28 @@ label = "C6H14O2q", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {6,S} {8,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {16,S} -6 C 0 {2,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 O 0 {2,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {8,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {22,S} +8 O 0 2 {4,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13809,9 +11652,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13819,28 +11659,28 @@ label = "C6H14O2r", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {6,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {17,S} -6 C 0 {2,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {8,S} {20,S} {21,S} -8 O 0 {7,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {6,S} {9,S} +2 C 0 0 {1,S} {4,S} {10,S} {11,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {7,S} {14,S} {15,S} +5 C 0 0 {3,S} {8,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 O 0 2 {4,S} {21,S} +8 O 0 2 {5,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13853,9 +11693,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13863,28 +11700,28 @@ label = "C6H14O2s", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {6,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {12,S} -4 C 0 {3,S} {13,S} {14,S} {15,S} -5 O 0 {3,S} {16,S} -6 C 0 {2,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 O 0 {2,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {22,S} +8 O 0 2 {2,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13897,9 +11734,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13907,28 +11741,28 @@ label = "C6H14O2t", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {6,S} {12,S} -3 C 0 {2,S} {4,S} {5,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 O 0 {3,S} {17,S} -6 C 0 {2,S} {7,S} {8,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 O 0 {6,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {9,S} +2 C 0 0 {1,S} {5,S} {7,S} {10,S} +3 C 0 0 {1,S} {6,S} {8,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {2,S} {21,S} +8 O 0 2 {3,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13941,9 +11775,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13951,28 +11782,28 @@ label = "C6H14O2u", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 O 0 {5,S} {18,S} -7 C 0 {2,S} {19,S} {20,S} {21,S} -8 O 0 {2,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,S} {11,S} {12,S} +4 C 0 0 {3,S} {8,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {22,S} +8 O 0 2 {4,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -13985,9 +11816,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -13995,28 +11823,28 @@ label = "C6H14O2x", molecule = """ -1 C 0 {2,S} {3,S} {9,S} {10,S} -2 C 0 {1,S} {11,S} {12,S} {13,S} -3 C 0 {1,S} {4,S} {6,S} {8,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {16,S} -6 C 0 {3,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 O 0 {3,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {8,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {22,S} +8 O 0 2 {4,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14029,9 +11857,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14039,28 +11864,28 @@ label = "C6H14O2y", molecule = """ -1 C 0 {2,S} {3,S} {9,S} {10,S} -2 C 0 {1,S} {11,S} {12,S} {13,S} -3 C 0 {1,S} {4,S} {6,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {17,S} -6 C 0 {3,S} {7,S} {8,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 O 0 {6,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {9,S} +2 C 0 0 {1,S} {5,S} {7,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {8,S} {13,S} {14,S} +5 C 0 0 {2,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {15,S} {16,S} {17,S} +7 O 0 2 {2,S} {22,S} +8 O 0 2 {4,S} {21,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14073,9 +11898,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14083,28 +11905,28 @@ label = "C6H14O2z", molecule = """ -1 C 0 {2,S} {3,S} {9,S} {10,S} -2 C 0 {1,S} {11,S} {12,S} {13,S} -3 C 0 {1,S} {4,S} {6,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {17,S} -6 C 0 {3,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {8,S} {20,S} {21,S} -8 O 0 {7,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {9,S} +2 C 0 0 {1,S} {5,S} {12,S} {13,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {7,S} {14,S} {15,S} +5 C 0 0 {2,S} {8,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {4,S} {21,S} +8 O 0 2 {5,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14117,9 +11939,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14127,28 +11946,28 @@ label = "C6H14O2aa", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {14,S} -5 C 0 {2,S} {6,S} {7,S} {15,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 O 0 {5,S} {19,S} -8 C 0 {2,S} {20,S} {21,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {8,S} -21 H 0 {8,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {9,S} +3 C 0 0 {1,S} {8,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {2,S} {15,S} {16,S} {17,S} +7 O 0 2 {2,S} {22,S} +8 O 0 2 {3,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14161,9 +11980,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14171,28 +11987,28 @@ label = "C6H14O2bb", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {14,S} -5 C 0 {2,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 O 0 {6,S} {19,S} -8 C 0 {2,S} {20,S} {21,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {8,S} -21 H 0 {8,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {7,S} {11,S} {12,S} +4 C 0 0 {2,S} {8,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 O 0 2 {3,S} {21,S} +8 O 0 2 {4,S} {22,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14205,9 +12021,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14215,28 +12028,28 @@ label = "C6H14O2cc", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 O 0 {3,S} {15,S} -5 C 0 {2,S} {6,S} {7,S} {8,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 O 0 {5,S} {19,S} -8 C 0 {5,S} {20,S} {21,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {8,S} -21 H 0 {8,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {6,S} {9,S} +3 C 0 0 {2,S} {8,S} {10,S} {11,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {2,S} {12,S} {13,S} {14,S} +7 O 0 2 {1,S} {22,S} +8 O 0 2 {3,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14249,53 +12062,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 367, - label = "C6H14O2dd", - molecule = -""" -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 O 0 {3,S} {15,S} -5 C 0 {2,S} {6,S} {7,S} {8,S} -6 C 0 {5,S} {16,S} {17,S} {18,S} -7 O 0 {5,S} {19,S} -8 C 0 {5,S} {20,S} {21,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {8,S} -21 H 0 {8,S} -22 H 0 {8,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([40.483,50.686,60.454,68.492,79.72,88.007,100.64],'cal/(mol*K)'), - H298 = (-118.878,'kcal/mol'), - S298 = (96.47,'cal/(mol*K)'), - ), - shortDesc = u"""2,3-dimethyl-1,3-butanediol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14303,28 +12069,28 @@ label = "C6H14O2gg", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 O 0 {4,S} {18,S} -7 C 0 {4,S} {19,S} {20,S} {21,S} -8 O 0 {2,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 O 0 2 {2,S} {21,S} +8 O 0 2 {1,S} {22,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14337,9 +12103,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14347,28 +12110,28 @@ label = "C6H14O2hh", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {6,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 O 0 {4,S} {15,S} -6 O 0 {3,S} {16,S} -7 C 0 {2,S} {17,S} {18,S} {19,S} -8 C 0 {2,S} {20,S} {21,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} -20 H 0 {8,S} -21 H 0 {8,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {9,S} +3 C 0 0 {2,S} {8,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 O 0 2 {2,S} {22,S} +8 O 0 2 {3,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14381,9 +12144,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14391,28 +12151,28 @@ label = "C6H14O2ii", molecule = """ -1 C 0 {2,S} {4,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {13,S} {14,S} {15,S} -4 C 0 {1,S} {5,S} {7,S} {16,S} -5 C 0 {4,S} {6,S} {17,S} {18,S} -6 O 0 {5,S} {19,S} -7 C 0 {4,S} {8,S} {20,S} {21,S} -8 O 0 {7,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {5,S} {9,S} +2 C 0 0 {1,S} {3,S} {10,S} {11,S} +3 C 0 0 {2,S} {6,S} {12,S} {13,S} +4 C 0 0 {1,S} {7,S} {14,S} {15,S} +5 C 0 0 {1,S} {8,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 O 0 2 {4,S} {21,S} +8 O 0 2 {5,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14425,9 +12185,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14435,28 +12192,28 @@ label = "C6H14O2jj", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 C 0 {1,S} {13,S} {14,S} {15,S} -4 C 0 {1,S} {5,S} {7,S} {16,S} -5 C 0 {4,S} {6,S} {17,S} {18,S} -6 O 0 {5,S} {19,S} -7 C 0 {4,S} {8,S} {20,S} {21,S} -8 O 0 {7,S} {22,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {10,S} +2 C 0 0 {1,S} {5,S} {6,S} {9,S} +3 C 0 0 {1,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {8,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 O 0 2 {3,S} {21,S} +8 O 0 2 {4,S} {22,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14469,9 +12226,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14479,28 +12233,28 @@ label = "C6H14O2kk", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {5,S} {7,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {14,S} -5 C 0 {2,S} {6,S} {15,S} {16,S} -6 O 0 {5,S} {17,S} -7 C 0 {2,S} {8,S} {18,S} {19,S} -8 C 0 {7,S} {20,S} {21,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {7,S} -19 H 0 {7,S} -20 H 0 {8,S} -21 H 0 {8,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {9,S} {10,S} +3 C 0 0 {1,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {8,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 O 0 2 {3,S} {21,S} +8 O 0 2 {4,S} {22,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14513,9 +12267,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14523,28 +12274,28 @@ label = "C6H14O2ll", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {12,S} -3 C 0 {2,S} {13,S} {14,S} {15,S} -4 O 0 {2,S} {5,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {7,S} {8,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 O 0 {6,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {4,S} {5,S} {7,S} {9,S} +2 C 0 0 {3,S} {6,S} {8,S} {10,S} +3 C 0 0 {2,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {3,S} +8 O 0 2 {2,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14557,9 +12308,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14567,28 +12315,28 @@ label = "C6H14O2mm", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {8,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 O 0 {6,S} {19,S} -8 C 0 {2,S} {20,S} {21,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {8,S} -21 H 0 {8,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {5,S} {6,S} {9,S} +2 C 0 0 {1,S} {7,S} {10,S} {11,S} +3 C 0 0 {4,S} {7,S} {12,S} {13,S} +4 C 0 0 {3,S} {8,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {1,S} {19,S} {20,S} {21,S} +7 O 0 2 {2,S} {3,S} +8 O 0 2 {4,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14601,9 +12349,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14611,28 +12356,28 @@ label = "C6H14O2nn", molecule = """ -1 C 0 {2,S} {4,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {13,S} {14,S} {15,S} -4 O 0 {1,S} {5,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {7,S} {8,S} {18,S} -7 C 0 {6,S} {19,S} {20,S} {21,S} -8 O 0 {6,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {3,S} {5,S} {8,S} {9,S} +2 C 0 0 {4,S} {6,S} {10,S} {11,S} +3 C 0 0 {1,S} {7,S} {14,S} {15,S} +4 C 0 0 {2,S} {7,S} {12,S} {13,S} +5 C 0 0 {1,S} {19,S} {20,S} {21,S} +6 C 0 0 {2,S} {16,S} {17,S} {18,S} +7 O 0 2 {3,S} {4,S} +8 O 0 2 {1,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {5,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14645,9 +12390,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14655,28 +12397,28 @@ label = "C6H14O2oo", molecule = """ -1 C 0 {2,S} {3,S} {9,S} {10,S} -2 C 0 {1,S} {11,S} {12,S} {13,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 C 0 {4,S} {6,S} {16,S} {17,S} -6 O 0 {5,S} {7,S} -7 C 0 {6,S} {8,S} {18,S} {19,S} -8 C 0 {7,S} {20,S} {21,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {7,S} -19 H 0 {7,S} -20 H 0 {8,S} -21 H 0 {8,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {7,S} {11,S} {12,S} +2 C 0 0 {1,S} {8,S} {13,S} {14,S} +3 C 0 0 {5,S} {7,S} {9,S} {10,S} +4 C 0 0 {6,S} {8,S} {15,S} {16,S} +5 C 0 0 {3,S} {17,S} {18,S} {19,S} +6 C 0 0 {4,S} {20,S} {21,S} {22,S} +7 O 0 2 {1,S} {3,S} +8 O 0 2 {2,S} {4,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14689,53 +12431,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 377, - label = "C6H14O2pp", - molecule = -""" -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {8,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,S} {7,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {5,S} {21,S} -8 O 0 {2,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([40.497,50.106,59.482,67.46,79.168,87.785,100.386],'cal/(mol*K)'), - H298 = (-116.912,'kcal/mol'), - S298 = (105.934,'cal/(mol*K)'), - ), - shortDesc = u"""(2R,5R)-2,5-hexanediol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14743,28 +12438,28 @@ label = "C6H14O2rr", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,S} {14,S} {15,S} -6 O 0 {5,S} {16,S} -7 C 0 {3,S} {17,S} {18,S} {19,S} -8 C 0 {3,S} {20,S} {21,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} -20 H 0 {8,S} -21 H 0 {8,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {8,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {7,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {6,S} +8 O 0 2 {3,S} {22,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14777,9 +12472,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14787,28 +12479,28 @@ label = "C6H14O2ss", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {12,S} {13,S} {14,S} -4 C 0 {2,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,S} {7,S} {17,S} -6 C 0 {5,S} {18,S} {19,S} {20,S} -7 O 0 {5,S} {21,S} -8 O 0 {2,S} {22,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {3,S} {4,S} {5,S} {7,S} +2 C 0 0 {3,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 O 0 2 {1,S} {22,S} +8 O 0 2 {2,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {8,S} +22 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14821,9 +12513,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14831,28 +12520,28 @@ label = "C6H14O2tt", molecule = """ -1 C 0 {2,S} {3,S} {5,S} {9,S} -2 C 0 {1,S} {10,S} {11,S} {12,S} -3 C 0 {1,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {15,S} {16,S} {17,S} -5 O 0 {1,S} {6,S} -6 C 0 {5,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {8,S} {20,S} {21,S} -8 O 0 {7,S} {22,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} +1 C 0 0 {2,S} {5,S} {7,S} {9,S} +2 C 0 0 {1,S} {6,S} {10,S} {11,S} +3 C 0 0 {4,S} {7,S} {12,S} {13,S} +4 C 0 0 {3,S} {8,S} {14,S} {15,S} +5 C 0 0 {1,S} {16,S} {17,S} {18,S} +6 C 0 0 {2,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {3,S} +8 O 0 2 {4,S} {22,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14865,9 +12554,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14875,29 +12561,29 @@ label = "C6H14O3a", molecule = """ -1 C 0 {2,S} {10,S} {11,S} {12,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 O 0 {4,S} {6,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {8,S} {19,S} {20,S} -8 O 0 {7,S} {9,S} -9 C 0 {8,S} {21,S} {22,S} {23,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {9,S} -22 H 0 {9,S} -23 H 0 {9,S} +1 C 0 0 {2,S} {8,S} {10,S} {11,S} +2 C 0 0 {1,S} {7,S} {12,S} {13,S} +3 C 0 0 {4,S} {7,S} {14,S} {15,S} +4 C 0 0 {3,S} {9,S} {16,S} {17,S} +5 C 0 0 {8,S} {18,S} {19,S} {20,S} +6 C 0 0 {9,S} {21,S} {22,S} {23,S} +7 O 0 2 {2,S} {3,S} +8 O 0 2 {1,S} {5,S} +9 O 0 2 {4,S} {6,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} +23 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14910,9 +12596,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14920,29 +12603,29 @@ label = "C6H14O3b", molecule = """ -1 C 0 {2,S} {10,S} {11,S} {12,S} -2 C 0 {1,S} {3,S} {9,S} {13,S} -3 C 0 {2,S} {4,S} {14,S} {15,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,S} {7,S} {16,S} -6 C 0 {5,S} {17,S} {18,S} {19,S} -7 C 0 {5,S} {8,S} {20,S} {21,S} -8 O 0 {7,S} {22,S} -9 O 0 {2,S} {23,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {7,S} -22 H 0 {8,S} -23 H 0 {9,S} +1 C 0 0 {4,S} {6,S} {7,S} {11,S} +2 C 0 0 {3,S} {5,S} {8,S} {10,S} +3 C 0 0 {2,S} {7,S} {12,S} {13,S} +4 C 0 0 {1,S} {9,S} {14,S} {15,S} +5 C 0 0 {2,S} {16,S} {17,S} {18,S} +6 C 0 0 {1,S} {19,S} {20,S} {21,S} +7 O 0 2 {1,S} {3,S} +8 O 0 2 {2,S} {23,S} +9 O 0 2 {4,S} {22,S} +10 H 0 0 {2,S} +11 H 0 0 {1,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {9,S} +23 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -14955,9 +12638,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -14965,29 +12645,29 @@ label = "C6H14O3c", molecule = """ -1 C 0 {2,S} {3,S} {10,S} {11,S} -2 C 0 {1,S} {12,S} {13,S} {14,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,S} {17,S} {18,S} -6 O 0 {5,S} {7,S} -7 C 0 {6,S} {8,S} {19,S} {20,S} -8 C 0 {7,S} {9,S} {21,S} {22,S} -9 O 0 {8,S} {23,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {8,S} -22 H 0 {8,S} -23 H 0 {9,S} +1 C 0 0 {2,S} {7,S} {12,S} {13,S} +2 C 0 0 {1,S} {8,S} {14,S} {15,S} +3 C 0 0 {5,S} {8,S} {16,S} {17,S} +4 C 0 0 {6,S} {7,S} {10,S} {11,S} +5 C 0 0 {3,S} {9,S} {18,S} {19,S} +6 C 0 0 {4,S} {20,S} {21,S} {22,S} +7 O 0 2 {1,S} {4,S} +8 O 0 2 {2,S} {3,S} +9 O 0 2 {5,S} {23,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {1,S} +13 H 0 0 {1,S} +14 H 0 0 {2,S} +15 H 0 0 {2,S} +16 H 0 0 {3,S} +17 H 0 0 {3,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {6,S} +23 H 0 0 {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -15000,9 +12680,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15010,29 +12687,29 @@ label = "C6H14O3d", molecule = """ -1 C 0 {2,S} {3,S} {10,S} {11,S} -2 O 0 {1,S} {12,S} -3 C 0 {1,S} {4,S} {6,S} {8,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {15,S} {16,S} {17,S} -6 C 0 {3,S} {7,S} {18,S} {19,S} -7 O 0 {6,S} {20,S} -8 C 0 {3,S} {9,S} {21,S} {22,S} -9 O 0 {8,S} {23,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {8,S} -22 H 0 {8,S} -23 H 0 {9,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {10,S} {11,S} +3 C 0 0 {1,S} {7,S} {12,S} {13,S} +4 C 0 0 {1,S} {8,S} {14,S} {15,S} +5 C 0 0 {1,S} {9,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 O 0 2 {3,S} {21,S} +8 O 0 2 {4,S} {22,S} +9 O 0 2 {5,S} {23,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {7,S} +22 H 0 0 {8,S} +23 H 0 0 {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -15045,9 +12722,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15055,30 +12729,30 @@ label = "C6H14O4", molecule = """ -1 C 0 {2,S} {10,S} {11,S} {12,S} -2 C 0 {1,S} {3,S} {13,S} {14,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {15,S} {16,S} -5 C 0 {4,S} {6,S} {17,S} {18,S} -6 O 0 {5,S} {7,S} -7 C 0 {6,S} {8,S} {19,S} {20,S} -8 C 0 {7,S} {9,S} {21,S} {22,S} -9 O 0 {8,S} {23,S} -10 O 0 {1,S} {24,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {2,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {5,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {8,S} -22 H 0 {8,S} -23 H 0 {9,S} -24 H 0 {10,S} +1 C 0 0 {2,S} {10,S} {11,S} {12,S} +2 C 0 0 {1,S} {3,S} {13,S} {14,S} +3 O 0 2 {2,S} {4,S} +4 C 0 0 {3,S} {5,S} {15,S} {16,S} +5 C 0 0 {4,S} {6,S} {17,S} {18,S} +6 O 0 2 {5,S} {7,S} +7 C 0 0 {6,S} {8,S} {19,S} {20,S} +8 C 0 0 {7,S} {9,S} {21,S} {22,S} +9 O 0 2 {8,S} {23,S} +10 O 0 2 {1,S} {24,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {7,S} +20 H 0 0 {7,S} +21 H 0 0 {8,S} +22 H 0 0 {8,S} +23 H 0 0 {9,S} +24 H 0 0 {10,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -15091,9 +12765,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -15101,32 +12772,32 @@ label = "C6H14O6", molecule = """ -1 C 0 {2,S} {12,S} {13,S} {14,S} -2 C 0 {1,S} {3,S} {11,S} {15,S} -3 C 0 {2,S} {4,S} {10,S} {16,S} -4 C 0 {3,S} {5,S} {9,S} {17,S} -5 C 0 {4,S} {6,S} {8,S} {18,S} -6 C 0 {5,S} {7,S} {19,S} {20,S} -7 O 0 {6,S} {21,S} -8 O 0 {5,S} {22,S} -9 O 0 {4,S} {23,S} -10 O 0 {3,S} {24,S} -11 O 0 {2,S} {25,S} -12 O 0 {1,S} {26,S} -13 H 0 {1,S} -14 H 0 {1,S} -15 H 0 {2,S} -16 H 0 {3,S} -17 H 0 {4,S} -18 H 0 {5,S} -19 H 0 {6,S} -20 H 0 {6,S} -21 H 0 {7,S} -22 H 0 {8,S} -23 H 0 {9,S} -24 H 0 {10,S} -25 H 0 {11,S} -26 H 0 {12,S} +1 C 0 0 {2,S} {3,S} {9,S} {14,S} +2 C 0 0 {1,S} {4,S} {8,S} {15,S} +3 C 0 0 {1,S} {5,S} {10,S} {13,S} +4 C 0 0 {2,S} {6,S} {7,S} {16,S} +5 C 0 0 {3,S} {12,S} {17,S} {18,S} +6 C 0 0 {4,S} {11,S} {19,S} {20,S} +7 O 0 2 {4,S} {22,S} +8 O 0 2 {2,S} {23,S} +9 O 0 2 {1,S} {24,S} +10 O 0 2 {3,S} {25,S} +11 O 0 2 {6,S} {21,S} +12 O 0 2 {5,S} {26,S} +13 H 0 0 {3,S} +14 H 0 0 {1,S} +15 H 0 0 {2,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 H 0 0 {11,S} +22 H 0 0 {7,S} +23 H 0 0 {8,S} +24 H 0 0 {9,S} +25 H 0 0 {10,S} +26 H 0 0 {12,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -15139,8 +12810,5 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) diff --git a/input/thermo/libraries/CHON.py b/input/thermo/libraries/CHON.py index 71ad7c340c..eb9b825148 100644 --- a/input/thermo/libraries/CHON.py +++ b/input/thermo/libraries/CHON.py @@ -9,19 +9,17 @@ Table 38. Enthalpy of Formation of Gas - Organic Compounds Table 46. Entropy of Gas - Organic Compounds """ -recommended = False - entry( index = 1, label = "CH3NO", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 N 0 {1,S} {5,S} {6,S} -4 H 0 {1,S} -5 H 0 {3,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 N 0 1 {1,S} {5,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {3,S} +6 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -34,9 +32,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -44,13 +39,13 @@ label = "CH3NO2a", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 0 3 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -63,9 +58,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -73,13 +65,13 @@ label = "CH3NO2b", molecule = """ -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -92,9 +84,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -102,14 +91,14 @@ label = "CH3NO3", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 N 0 {5,S} {7,D} {8,S} -7 O 0 {6,D} -8 O 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {1,S} {6,S} +6 N 0 0 {5,S} {7,D} {8,S} +7 O 0 2 {6,D} +8 O 0 3 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -122,9 +111,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -132,13 +118,13 @@ label = "C2H3NO", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 N 0 1 {1,S} {3,D} +3 C 0 0 {2,D} {4,D} +4 O 0 2 {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -151,9 +137,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -161,15 +144,15 @@ label = "C2H5NOa", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 O 0 {1,D} -4 N 0 {1,S} {8,S} {9,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 N 0 1 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -182,9 +165,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -192,15 +172,15 @@ label = "C2H5NOb", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 N 0 {1,S} {6,S} {7,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,D} -8 H 0 {7,S} -9 O 0 {7,D} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,S} {7,S} +3 C 0 0 {2,S} {8,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -213,9 +193,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -223,16 +200,16 @@ label = "C2H5NO2", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 N 0 {5,S} {9,D} {10,S} -9 O 0 {8,D} -10 O 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 N 0 0 {5,S} {9,D} {10,S} +9 O 0 2 {8,D} +10 O 0 3 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -245,9 +222,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -255,17 +229,17 @@ label = "C2H5NO3", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 O 0 {5,S} {9,S} -9 N 0 {8,S} {10,D} {11,S} -10 O 0 {9,D} -11 O 0 {9,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 O 0 2 {5,S} {9,S} +9 N 0 0 {8,S} {10,D} {11,S} +10 O 0 2 {9,D} +11 O 0 3 {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -278,9 +252,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -288,17 +259,17 @@ label = "C2H7NOa", molecule = """ -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 C 0 {1,S} {4,S} {8,S} {9,S} -4 N 0 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 O 0 2 {2,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -311,9 +282,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -321,17 +289,17 @@ label = "C2H7NOb", molecule = """ -1 N 0 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 1 {1,S} {9,S} {10,S} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -344,9 +312,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -354,16 +319,16 @@ label = "C3H5NOa", molecule = """ -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {7,S} {8,S} -4 O 0 {1,D} -5 N 0 {1,S} {9,S} {10,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,D} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {2,D} {7,S} {8,S} +4 N 0 1 {1,S} {9,S} {10,S} +5 O 0 2 {1,D} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -376,9 +341,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -386,16 +348,16 @@ label = "C3H5NOb", molecule = """ -1 C 0 {2,S} {5,T} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 N 0 {1,T} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,T} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 N 0 1 {3,T} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -408,9 +370,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -418,16 +377,16 @@ label = "C3H5NOc", molecule = """ -1 C 0 {2,S} {5,T} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 O 0 {2,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 N 0 {1,T} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,T} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 N 0 1 {3,T} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -440,9 +399,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -450,18 +406,18 @@ label = "C3H7NOa", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 N 0 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 N 0 1 {1,S} {2,S} {4,S} +4 C 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -474,9 +430,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -484,18 +437,18 @@ label = "C3H7NOb", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 N 0 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 N 0 1 {1,S} {4,S} {12,S} +4 C 0 0 {2,S} {3,S} {11,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -508,9 +461,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -518,19 +468,19 @@ label = "C3H7NO2a", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 N 0 {8,S} {12,D} {13,S} -12 O 0 {11,D} -13 O 0 {11,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 N 0 0 {2,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 O 0 3 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -543,9 +493,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -553,19 +500,19 @@ label = "C3H7NO2b", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {11,S} -2 H 0 {1,S} -3 C 0 {1,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 C 0 {1,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 N 0 {1,S} {12,D} {13,S} -12 O 0 {11,D} -13 O 0 {11,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 N 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {4,D} +13 O 0 3 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -578,9 +525,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -588,20 +532,20 @@ label = "C3H7NO3a", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 O 0 {8,S} {12,S} -12 N 0 {11,S} {13,D} {14,S} -13 O 0 {12,D} -14 O 0 {12,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 N 0 0 {5,S} {13,D} {14,S} +5 O 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 O 0 3 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -614,9 +558,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -624,20 +565,20 @@ label = "C3H7NO3b", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {11,S} -2 H 0 {1,S} -3 C 0 {1,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 C 0 {1,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 O 0 {1,S} {12,S} -12 N 0 {11,S} {13,D} {14,S} -13 O 0 {12,D} -14 O 0 {12,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 N 0 0 {5,S} {13,D} {14,S} +5 O 0 2 {1,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 0 2 {4,D} +14 O 0 3 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -650,9 +591,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -660,20 +598,20 @@ label = "C3H9NOb", molecule = """ -1 N 0 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 N 0 1 {2,S} {12,S} {13,S} +5 O 0 2 {3,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -686,9 +624,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -696,20 +631,20 @@ label = "C3H9NOd", molecule = """ -1 N 0 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 N 0 1 {1,S} {12,S} {13,S} +5 O 0 2 {2,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -722,9 +657,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -732,18 +664,18 @@ label = "C4H5NO2", molecule = """ -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 C 0 {1,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {7,S} -7 C 0 {6,S} {10,S} {11,S} {12,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {7,S} -11 H 0 {7,S} -12 H 0 {7,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 C 0 0 {1,S} {4,S} {8,S} {9,S} +4 C 0 0 {3,S} {5,D} {6,S} +5 O 0 2 {4,D} +6 O 0 2 {4,S} {7,S} +7 C 0 0 {6,S} {10,S} {11,S} {12,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {7,S} +11 H 0 0 {7,S} +12 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -756,9 +688,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -766,19 +695,19 @@ label = "C4H7NOa", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 O 0 {2,S} {13,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,T} +5 O 0 2 {1,S} {13,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 N 0 1 {4,T} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -791,9 +720,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -801,19 +727,19 @@ label = "C4H7NOb", molecule = """ -1 C 0 {2,S} {5,D} {6,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 O 0 {1,D} -6 N 0 {1,S} {12,S} {13,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} -13 H 0 {6,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {4,D} +3 C 0 0 {2,S} {5,S} {9,D} +4 C 0 0 {2,D} {10,S} {11,S} +5 N 0 1 {3,S} {12,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 O 0 2 {3,D} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -826,9 +752,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -836,19 +759,19 @@ label = "C4H7NOc", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {6,T} -6 N 0 {5,T} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {3,S} +5 C 0 0 {2,S} {13,T} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 N 0 1 {5,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -861,9 +784,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -871,19 +791,19 @@ label = "C4H7NOd", molecule = """ -1 N 0 {2,S} {5,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {1,S} {4,S} {6,D} -6 O 0 {5,D} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 N 0 1 {2,S} {5,S} {13,S} +5 C 0 0 {3,S} {4,S} {12,D} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 0 2 {5,D} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -896,9 +816,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -906,21 +823,21 @@ label = "C4H9NOa", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 N 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {5,D} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 O 0 {3,D} -6 C 0 {2,S} {13,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {4,S} {6,S} {7,S} {8,S} +2 C 0 0 {4,S} {12,S} {13,S} {14,S} +3 C 0 0 {5,S} {9,S} {10,S} {11,S} +4 N 0 1 {1,S} {2,S} {5,S} +5 C 0 0 {3,S} {4,S} {15,D} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -933,9 +850,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -943,21 +857,21 @@ label = "C4H9NOb", molecule = """ -1 O 0 {2,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 N 0 {3,S} {5,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {1,S} {5,S} {14,S} {15,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {7,S} {8,S} +2 C 0 0 {4,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 N 0 1 {1,S} {2,S} {15,S} +6 O 0 2 {3,S} {4,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -970,9 +884,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -980,22 +891,22 @@ label = "C4H9NO2a", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 C 0 {8,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 N 0 {11,S} {15,D} {16,S} -15 O 0 {14,D} -16 O 0 {14,S} +1 C 0 0 {2,S} {3,S} {8,S} {9,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 N 0 0 {3,S} {15,D} {16,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} +16 O 0 3 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1008,9 +919,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1018,22 +926,22 @@ label = "C4H9NO2b", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {14,S} -9 H 0 {8,S} -10 C 0 {8,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 H 0 {10,S} -14 N 0 {8,S} {15,D} {16,S} -15 O 0 {14,D} -16 O 0 {14,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {2,S} {9,S} {10,S} {11,S} +5 N 0 0 {1,S} {15,D} {16,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 O 0 2 {5,D} +16 O 0 3 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1046,9 +954,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1056,22 +961,22 @@ label = "C4H9NO2c", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {11,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 C 0 {5,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 N 0 {11,S} {15,D} {16,S} -15 O 0 {14,D} -16 O 0 {14,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 N 0 0 {2,S} {15,D} {16,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} +16 O 0 3 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1084,9 +989,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1094,22 +996,22 @@ label = "C4H9NO2d", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {10,S} {14,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} -10 C 0 {5,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 H 0 {10,S} -14 N 0 {5,S} {15,D} {16,S} -15 O 0 {14,D} -16 O 0 {14,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 N 0 0 {1,S} {15,D} {16,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 O 0 2 {5,D} +16 O 0 3 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1122,9 +1024,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1132,23 +1031,23 @@ label = "C4H11NOa", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {6,S} -3 O 0 {2,S} {10,S} -4 C 0 {2,S} {5,S} {11,S} {12,S} -5 N 0 {4,S} {13,S} {14,S} -6 C 0 {2,S} {15,S} {16,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 N 0 1 {2,S} {15,S} {16,S} +6 O 0 2 {1,S} {17,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1161,9 +1060,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1171,23 +1067,23 @@ label = "C4H11NOb", molecule = """ -1 N 0 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {6,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 C 0 {2,S} {15,S} {16,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 N 0 1 {1,S} {15,S} {16,S} +6 O 0 2 {3,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1200,9 +1096,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1210,23 +1103,23 @@ label = "C4H11NOc", molecule = """ -1 N 0 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {6,S} {9,S} -3 C 0 {2,S} {4,S} {5,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,S} {14,S} -6 C 0 {2,S} {15,S} {16,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {6,S} {8,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {2,S} {9,S} {10,S} {11,S} +5 N 0 1 {1,S} {15,S} {16,S} +6 O 0 2 {2,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1239,9 +1132,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1249,23 +1139,23 @@ label = "C4H11NOd", molecule = """ -1 N 0 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 O 0 {5,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 N 0 1 {3,S} {15,S} {16,S} +6 O 0 2 {4,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1278,9 +1168,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1288,23 +1175,23 @@ label = "C4H11NOe", molecule = """ -1 N 0 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {6,S} {13,S} {14,S} -6 C 0 {5,S} {15,S} {16,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 N 0 1 {1,S} {15,S} {16,S} +6 O 0 2 {3,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1317,9 +1204,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1327,23 +1211,23 @@ label = "C4H11NOf", molecule = """ -1 N 0 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 C 0 {2,S} {15,S} {16,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 N 0 1 {1,S} {15,S} {16,S} +6 O 0 2 {2,S} {17,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1356,9 +1240,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1366,23 +1247,23 @@ label = "C4H11NOg", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 {1,S} {9,S} {10,S} {11,S} -3 N 0 {1,S} {4,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 O 0 {5,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} +1 C 0 0 {3,S} {5,S} {9,S} {10,S} +2 C 0 0 {4,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 N 0 1 {1,S} {2,S} {16,S} +6 O 0 2 {3,S} {17,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1395,9 +1276,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1405,23 +1283,23 @@ label = "C4H11NOh", molecule = """ -1 N 0 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {6,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 O 0 {4,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {5,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 N 0 1 {3,S} {15,S} {16,S} +6 O 0 2 {1,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1434,9 +1312,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1444,23 +1319,23 @@ label = "C4H11NOi", molecule = """ -1 N 0 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {6,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 O 0 {3,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 N 0 1 {3,S} {15,S} {16,S} +6 O 0 2 {1,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1473,126 +1348,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 43, - label = "C4H11NOj", - molecule = -""" -1 N 0 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {6,S} {13,S} -5 C 0 {4,S} {14,S} {15,S} {16,S} -6 O 0 {4,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([30.213,38.076,45.611,51.866,60.761,67.377,77.371],'cal/(mol*K)'), - H298 = (-48.276,'kcal/mol'), - S298 = (91.921,'cal/(mol*K)'), - ), - shortDesc = u"""4-aminobutaN-2-ol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 44, - label = "C4H11NOm", - molecule = -""" -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {11,S} -5 H 0 {4,S} -6 C 0 {4,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 O 0 {6,S} {10,S} -10 H 0 {9,S} -11 C 0 {4,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 C 0 {11,S} {15,S} {16,S} {17,S} -15 H 0 {14,S} -16 H 0 {14,S} -17 H 0 {14,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([30.213,38.076,45.611,51.866,60.761,67.377,77.371],'cal/(mol*K)'), - H298 = (-48.276,'kcal/mol'), - S298 = (91.92,'cal/(mol*K)'), - ), - shortDesc = u"""2-aminobutaN-1-ol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], -) - -entry( - index = 45, - label = "C4H11NOn", - molecule = -""" -1 N 0 {2,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 O 0 {3,S} {14,S} -6 C 0 {3,S} {15,S} {16,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([30.213,38.076,45.611,51.866,60.761,67.377,77.371],'cal/(mol*K)'), - H298 = (-48.276,'kcal/mol'), - S298 = (91.921,'cal/(mol*K)'), - ), - shortDesc = u"""1-amino-2-methyl-2-propanol""", - longDesc = -u""" - -""", - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1600,24 +1355,24 @@ label = "C4H11NO2a", molecule = """ -1 N 0 {2,S} {5,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {13,S} -5 C 0 {1,S} {6,S} {14,S} {15,S} -6 C 0 {5,S} {7,S} {16,S} {17,S} -7 O 0 {6,S} {18,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {7,S} +1 C 0 0 {3,S} {5,S} {8,S} {9,S} +2 C 0 0 {4,S} {5,S} {10,S} {11,S} +3 C 0 0 {1,S} {6,S} {12,S} {13,S} +4 C 0 0 {2,S} {7,S} {14,S} {15,S} +5 N 0 1 {1,S} {2,S} {16,S} +6 O 0 2 {3,S} {17,S} +7 O 0 2 {4,S} {18,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1630,9 +1385,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1640,24 +1392,24 @@ label = "C4H11NO2b", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,S} {7,S} {14,S} -6 C 0 {5,S} {15,S} {16,S} {17,S} -7 O 0 {5,S} {18,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {7,S} +1 C 0 0 {4,S} {6,S} {7,S} {10,S} +2 C 0 0 {3,S} {5,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 N 0 1 {2,S} {16,S} {17,S} +6 O 0 2 {1,S} {3,S} +7 O 0 2 {1,S} {18,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1670,9 +1422,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1680,24 +1429,24 @@ label = "C4H11NO2c", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {7,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {6,S} {13,S} {14,S} -6 O 0 {5,S} {15,S} -7 C 0 {2,S} {16,S} {17,S} {18,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 N 0 1 {1,S} {15,S} {16,S} +6 O 0 2 {2,S} {17,S} +7 O 0 2 {3,S} {18,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1710,9 +1459,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1720,24 +1466,24 @@ label = "C4H11NO2d", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {7,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 O 0 {5,S} {17,S} -7 O 0 {4,S} {18,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {6,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {7,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 N 0 1 {2,S} {4,S} {16,S} +6 O 0 2 {1,S} {18,S} +7 O 0 2 {3,S} {17,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {7,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1750,9 +1496,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1760,25 +1503,25 @@ label = "C4H12N2O", molecule = """ -1 N 0 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 N 0 {3,S} {5,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {5,S} {7,S} {17,S} {18,S} -7 O 0 {6,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} +1 N 0 1 {2,S} {8,S} {9,S} +2 C 0 0 {1,S} {3,S} {10,S} {11,S} +3 C 0 0 {2,S} {4,S} {12,S} {13,S} +4 N 0 1 {3,S} {5,S} {14,S} +5 C 0 0 {4,S} {6,S} {15,S} {16,S} +6 C 0 0 {5,S} {7,S} {17,S} {18,S} +7 O 0 2 {6,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1791,9 +1534,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1801,21 +1541,21 @@ label = "C5H7NO2", molecule = """ -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 C 0 {1,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {6,S} -5 O 0 {4,D} -6 O 0 {4,S} {7,S} -7 C 0 {6,S} {8,S} {11,S} {12,S} -8 C 0 {7,S} {13,S} {14,S} {15,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {7,S} -12 H 0 {7,S} -13 H 0 {8,S} -14 H 0 {8,S} -15 H 0 {8,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 C 0 0 {3,S} {5,D} {6,S} +5 O 0 2 {4,D} +6 O 0 2 {4,S} {7,S} +7 C 0 0 {6,S} {8,S} {11,S} {12,S} +8 C 0 0 {7,S} {13,S} {14,S} {15,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {7,S} +12 H 0 0 {7,S} +13 H 0 0 {8,S} +14 H 0 0 {8,S} +15 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1828,9 +1568,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1838,22 +1575,22 @@ label = "C5H9NOa", molecule = """ -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {14,S} {15,S} {16,S} -5 N 0 {1,S} {6,D} -6 C 0 {5,D} {7,D} -7 O 0 {6,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 N 0 1 {3,S} {6,D} +6 C 0 0 {5,D} {16,D} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1866,9 +1603,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1876,22 +1610,22 @@ label = "C5H9NOb", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 N 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {2,S} {5,S} {7,D} -7 O 0 {6,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 N 0 1 {2,S} {4,S} {6,S} +6 C 0 0 {3,S} {5,S} {16,D} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1904,9 +1638,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1914,22 +1645,22 @@ label = "C5H9NOc", molecule = """ -1 C 0 {2,S} {5,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {11,S} {12,S} {13,S} -4 C 0 {2,S} {14,S} {15,S} {16,S} -5 N 0 {1,S} {6,D} -6 C 0 {5,D} {7,D} -7 O 0 {6,D} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 N 0 1 {2,S} {6,D} +6 C 0 0 {5,D} {16,D} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1942,9 +1673,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1952,22 +1680,22 @@ label = "C5H9NOd", molecule = """ -1 N 0 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} {8,S} {9,S} {10,S} -6 C 0 {4,S} {11,S} {12,S} {13,S} -7 C 0 {4,S} {14,S} {15,S} {16,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {6,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {7,S} -15 H 0 {7,S} -16 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 N 0 1 {1,S} {6,D} +6 C 0 0 {5,D} {16,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1980,9 +1708,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1990,25 +1715,25 @@ label = "C5H9NO4", molecule = """ -1 N 0 {2,S} {11,S} {12,S} -2 C 0 {1,S} {3,S} {8,S} {13,S} -3 C 0 {2,S} {4,S} {14,S} {15,S} -4 C 0 {3,S} {5,S} {16,S} {17,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {18,S} -8 C 0 {2,S} {9,D} {10,S} -9 O 0 {8,D} -10 O 0 {8,S} {19,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {7,S} -19 H 0 {10,S} +1 N 0 1 {2,S} {11,S} {12,S} +2 C 0 0 {1,S} {3,S} {8,S} {13,S} +3 C 0 0 {2,S} {4,S} {14,S} {15,S} +4 C 0 0 {3,S} {5,S} {16,S} {17,S} +5 C 0 0 {4,S} {6,D} {7,S} +6 O 0 2 {5,D} +7 O 0 2 {5,S} {18,S} +8 C 0 0 {2,S} {9,D} {10,S} +9 O 0 2 {8,D} +10 O 0 2 {8,S} {19,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {7,S} +19 H 0 0 {10,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2021,9 +1746,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2031,24 +1753,24 @@ label = "C5H11NO", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {14,S} {15,S} {16,S} -5 N 0 {1,S} {6,S} {17,S} -6 C 0 {5,S} {7,D} {18,S} -7 O 0 {6,D} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {14,S} {15,S} {16,S} +5 N 0 1 {1,S} {6,S} {17,S} +6 C 0 0 {5,S} {7,D} {18,S} +7 O 0 2 {6,D} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2061,9 +1783,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2071,25 +1790,25 @@ label = "C5H11NO2a", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 C 0 {8,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 C 0 {11,S} {15,S} {16,S} {17,S} -15 H 0 {14,S} -16 H 0 {14,S} -17 N 0 {14,S} {18,D} {19,S} -18 O 0 {17,D} -19 O 0 {17,S} +1 C 0 0 {2,S} {3,S} {9,S} {10,S} +2 C 0 0 {1,S} {4,S} {11,S} {12,S} +3 C 0 0 {1,S} {5,S} {7,S} {8,S} +4 C 0 0 {2,S} {6,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 N 0 0 {4,S} {18,D} {19,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 O 0 3 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2102,9 +1821,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2112,25 +1828,25 @@ label = "C5H11NO2b", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 C 0 {8,S} {12,S} {13,S} {17,S} -12 H 0 {11,S} -13 C 0 {11,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 H 0 {13,S} -17 N 0 {11,S} {18,D} {19,S} -18 O 0 {17,D} -19 O 0 {17,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {10,S} {11,S} +3 C 0 0 {2,S} {5,S} {8,S} {9,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {3,S} {12,S} {13,S} {14,S} +6 N 0 0 {1,S} {18,D} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 O 0 2 {6,D} +19 O 0 3 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2143,9 +1859,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2153,25 +1866,25 @@ label = "C5H11NO2c", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {17,S} -9 H 0 {8,S} -10 C 0 {8,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 C 0 {10,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 H 0 {13,S} -17 N 0 {8,S} {18,D} {19,S} -18 O 0 {17,D} -19 O 0 {17,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {3,S} {15,S} {16,S} {17,S} +6 N 0 0 {1,S} {18,D} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 O 0 3 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2184,9 +1897,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2194,25 +1904,25 @@ label = "C5H11NO2d", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {14,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 C 0 {7,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 H 0 {10,S} -14 C 0 {5,S} {15,S} {16,S} {17,S} -15 H 0 {14,S} -16 H 0 {14,S} -17 N 0 {14,S} {18,D} {19,S} -18 O 0 {17,D} -19 O 0 {17,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 N 0 0 {3,S} {18,D} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 O 0 3 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2225,9 +1935,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2235,25 +1942,25 @@ label = "C5H11NO2e", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {11,S} -2 H 0 {1,S} -3 C 0 {1,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 C 0 {1,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 C 0 {1,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 C 0 {11,S} {15,S} {16,S} {17,S} -15 H 0 {14,S} -16 H 0 {14,S} -17 N 0 {14,S} {18,D} {19,S} -18 O 0 {17,D} -19 O 0 {17,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 N 0 0 {3,S} {18,D} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 O 0 3 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2266,9 +1973,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2276,25 +1980,25 @@ label = "C5H11NO2f", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {13,S} {17,S} -9 C 0 {8,S} {10,S} {11,S} {12,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 H 0 {9,S} -13 C 0 {8,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 H 0 {13,S} -17 N 0 {8,S} {18,D} {19,S} -18 O 0 {17,D} -19 O 0 {17,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {7,S} {8,S} +3 C 0 0 {1,S} {12,S} {13,S} {14,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {2,S} {9,S} {10,S} {11,S} +6 N 0 0 {1,S} {18,D} {19,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 O 0 2 {6,D} +19 O 0 3 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2307,9 +2011,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2317,25 +2018,25 @@ label = "C5H11NO2g", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {11,S} -2 H 0 {1,S} -3 C 0 {1,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 C 0 {1,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 C 0 {1,S} {12,S} {13,S} {17,S} -12 H 0 {11,S} -13 C 0 {11,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 H 0 {13,S} -17 N 0 {11,S} {18,D} {19,S} -18 O 0 {17,D} -19 O 0 {17,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 N 0 0 {2,S} {18,D} {19,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 O 0 3 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2348,9 +2049,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2358,25 +2056,25 @@ label = "C5H11NO2h", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {10,S} {14,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} -10 C 0 {5,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 H 0 {10,S} -14 C 0 {5,S} {15,S} {16,S} {17,S} -15 H 0 {14,S} -16 H 0 {14,S} -17 N 0 {14,S} {18,D} {19,S} -18 O 0 {17,D} -19 O 0 {17,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 N 0 0 {2,S} {18,D} {19,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 O 0 3 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2389,9 +2087,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2399,27 +2094,27 @@ label = "C5H13NO2a", molecule = """ -1 C 0 {2,S} {9,S} {10,S} {11,S} -2 N 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 C 0 {3,S} {5,S} {14,S} {15,S} -5 O 0 {4,S} {16,S} -6 C 0 {2,S} {7,S} {17,S} {18,S} -7 C 0 {6,S} {8,S} {19,S} {20,S} -8 O 0 {7,S} {21,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {7,S} -20 H 0 {7,S} -21 H 0 {8,S} +1 C 0 0 {3,S} {6,S} {9,S} {10,S} +2 C 0 0 {4,S} {6,S} {11,S} {12,S} +3 C 0 0 {1,S} {7,S} {13,S} {14,S} +4 C 0 0 {2,S} {8,S} {15,S} {16,S} +5 C 0 0 {6,S} {17,S} {18,S} {19,S} +6 N 0 1 {1,S} {2,S} {5,S} +7 O 0 2 {3,S} {20,S} +8 O 0 2 {4,S} {21,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {7,S} +21 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2432,9 +2127,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2442,27 +2134,27 @@ label = "C5H13NO2b", molecule = """ -1 N 0 {2,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {5,S} {7,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {13,S} -5 C 0 {2,S} {6,S} {14,S} {15,S} -6 O 0 {5,S} {16,S} -7 C 0 {2,S} {8,S} {17,S} {18,S} -8 C 0 {7,S} {19,S} {20,S} {21,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {8,S} -20 H 0 {8,S} -21 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {7,S} {11,S} {12,S} +4 C 0 0 {1,S} {8,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 N 0 1 {1,S} {18,S} {19,S} +7 O 0 2 {3,S} {20,S} +8 O 0 2 {4,S} {21,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {7,S} +21 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2475,9 +2167,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2485,22 +2174,22 @@ label = "C6H4N2O4a", molecule = """ -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 C 0 {1,S} {5,B} {12,B} -5 C 0 {4,B} {6,S} {7,B} -6 H 0 {5,S} -7 C 0 {5,B} {8,B} {14,S} -8 C 0 {7,B} {9,S} {10,B} -9 H 0 {8,S} -10 C 0 {8,B} {11,S} {12,B} -11 H 0 {10,S} -12 C 0 {4,B} {10,B} {13,S} -13 H 0 {12,S} -14 N 0 {7,S} {15,D} {16,S} -15 O 0 {14,D} -16 O 0 {14,S} +1 C 0 0 {3,B} {5,B} {7,S} +2 C 0 0 {3,B} {4,B} {8,S} +3 C 0 0 {1,B} {2,B} {9,S} +4 C 0 0 {2,B} {6,B} {10,S} +5 C 0 0 {1,B} {6,B} {12,S} +6 C 0 0 {4,B} {5,B} {11,S} +7 N 0 0 {1,S} {13,D} {14,S} +8 N 0 0 {2,S} {15,D} {16,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {6,S} +12 H 0 0 {5,S} +13 O 0 2 {7,D} +14 O 0 3 {7,S} +15 O 0 2 {8,D} +16 O 0 3 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2513,9 +2202,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2523,22 +2209,22 @@ label = "C6H4N2O4b", molecule = """ -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 C 0 {1,S} {5,B} {12,B} -5 C 0 {4,B} {6,B} {14,S} -6 C 0 {5,B} {7,S} {8,B} -7 H 0 {6,S} -8 C 0 {6,B} {9,S} {10,B} -9 H 0 {8,S} -10 C 0 {8,B} {11,S} {12,B} -11 H 0 {10,S} -12 C 0 {4,B} {10,B} {13,S} -13 H 0 {12,S} -14 N 0 {5,S} {15,D} {16,S} -15 O 0 {14,D} -16 O 0 {14,S} +1 C 0 0 {2,B} {4,B} {7,S} +2 C 0 0 {1,B} {3,B} {8,S} +3 C 0 0 {2,B} {5,B} {9,S} +4 C 0 0 {1,B} {6,B} {12,S} +5 C 0 0 {3,B} {6,B} {10,S} +6 C 0 0 {4,B} {5,B} {11,S} +7 N 0 0 {1,S} {13,D} {14,S} +8 N 0 0 {2,S} {15,D} {16,S} +9 H 0 0 {3,S} +10 H 0 0 {5,S} +11 H 0 0 {6,S} +12 H 0 0 {4,S} +13 O 0 2 {7,D} +14 O 0 3 {7,S} +15 O 0 2 {8,D} +16 O 0 3 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2551,9 +2237,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2561,22 +2244,22 @@ label = "C6H4N2O4c", molecule = """ -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 C 0 {1,S} {5,B} {12,B} -5 C 0 {4,B} {6,S} {7,B} -6 H 0 {5,S} -7 C 0 {5,B} {8,S} {9,B} -8 H 0 {7,S} -9 C 0 {7,B} {10,B} {14,S} -10 C 0 {9,B} {11,S} {12,B} -11 H 0 {10,S} -12 C 0 {4,B} {10,B} {13,S} -13 H 0 {12,S} -14 N 0 {9,S} {15,D} {16,S} -15 O 0 {14,D} -16 O 0 {14,S} +1 C 0 0 {3,B} {6,B} {7,S} +2 C 0 0 {4,B} {5,B} {8,S} +3 C 0 0 {1,B} {4,B} {9,S} +4 C 0 0 {2,B} {3,B} {10,S} +5 C 0 0 {2,B} {6,B} {11,S} +6 C 0 0 {1,B} {5,B} {12,S} +7 N 0 0 {1,S} {13,D} {14,S} +8 N 0 0 {2,S} {15,D} {16,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} +13 O 0 2 {7,D} +14 O 0 3 {7,S} +15 O 0 2 {8,D} +16 O 0 3 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2589,9 +2272,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2599,20 +2279,20 @@ label = "C6H5NO2", molecule = """ -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 C 0 {1,S} {5,B} {13,B} -5 C 0 {4,B} {6,S} {7,B} -6 H 0 {5,S} -7 C 0 {5,B} {8,S} {9,B} -8 H 0 {7,S} -9 C 0 {7,B} {10,S} {11,B} -10 H 0 {9,S} -11 C 0 {9,B} {12,S} {13,B} -12 H 0 {11,S} -13 C 0 {4,B} {11,B} {14,S} -14 H 0 {13,S} +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 C 0 0 {1,S} {5,B} {13,B} +5 C 0 0 {4,B} {6,S} {7,B} +6 H 0 0 {5,S} +7 C 0 0 {5,B} {8,S} {9,B} +8 H 0 0 {7,S} +9 C 0 0 {7,B} {10,S} {11,B} +10 H 0 0 {9,S} +11 C 0 0 {9,B} {12,S} {13,B} +12 H 0 0 {11,S} +13 C 0 0 {4,B} {11,B} {14,S} +14 H 0 0 {13,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2625,9 +2305,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2635,22 +2312,22 @@ label = "C6H6N2O2a", molecule = """ -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 C 0 {1,S} {5,B} {12,B} -5 C 0 {4,B} {6,S} {7,B} -6 H 0 {5,S} -7 C 0 {5,B} {8,B} {14,S} -8 C 0 {7,B} {9,S} {10,B} -9 H 0 {8,S} -10 C 0 {8,B} {11,S} {12,B} -11 H 0 {10,S} -12 C 0 {4,B} {10,B} {13,S} -13 H 0 {12,S} -14 N 0 {7,S} {15,S} {16,S} -15 H 0 {14,S} -16 H 0 {14,S} +1 C 0 0 {3,B} {5,B} {7,S} +2 C 0 0 {3,B} {4,B} {8,S} +3 C 0 0 {1,B} {2,B} {9,S} +4 C 0 0 {2,B} {6,B} {10,S} +5 C 0 0 {1,B} {6,B} {12,S} +6 C 0 0 {4,B} {5,B} {11,S} +7 N 0 0 {1,S} {13,D} {14,S} +8 N 0 1 {2,S} {15,S} {16,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {6,S} +12 H 0 0 {5,S} +13 O 0 2 {7,D} +14 O 0 3 {7,S} +15 H 0 0 {8,S} +16 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2663,9 +2340,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2673,22 +2347,22 @@ label = "C6H6N2O2b", molecule = """ -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 C 0 {1,S} {5,B} {12,B} -5 C 0 {4,B} {6,B} {14,S} -6 C 0 {5,B} {7,S} {8,B} -7 H 0 {6,S} -8 C 0 {6,B} {9,S} {10,B} -9 H 0 {8,S} -10 C 0 {8,B} {11,S} {12,B} -11 H 0 {10,S} -12 C 0 {4,B} {10,B} {13,S} -13 H 0 {12,S} -14 N 0 {5,S} {15,S} {16,S} -15 H 0 {14,S} -16 H 0 {14,S} +1 C 0 0 {2,B} {4,B} {7,S} +2 C 0 0 {1,B} {3,B} {8,S} +3 C 0 0 {2,B} {5,B} {9,S} +4 C 0 0 {1,B} {6,B} {12,S} +5 C 0 0 {3,B} {6,B} {10,S} +6 C 0 0 {4,B} {5,B} {11,S} +7 N 0 0 {1,S} {13,D} {14,S} +8 N 0 1 {2,S} {15,S} {16,S} +9 H 0 0 {3,S} +10 H 0 0 {5,S} +11 H 0 0 {6,S} +12 H 0 0 {4,S} +13 O 0 2 {7,D} +14 O 0 3 {7,S} +15 H 0 0 {8,S} +16 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2701,9 +2375,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2711,22 +2382,22 @@ label = "C6H6N2O2c", molecule = """ -1 N 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} -4 C 0 {1,S} {5,B} {12,B} -5 C 0 {4,B} {6,S} {7,B} -6 H 0 {5,S} -7 C 0 {5,B} {8,S} {9,B} -8 H 0 {7,S} -9 C 0 {7,B} {10,B} {14,S} -10 C 0 {9,B} {11,S} {12,B} -11 H 0 {10,S} -12 C 0 {4,B} {10,B} {13,S} -13 H 0 {12,S} -14 N 0 {9,S} {15,S} {16,S} -15 H 0 {14,S} -16 H 0 {14,S} +1 C 0 0 {3,B} {6,B} {7,S} +2 C 0 0 {4,B} {5,B} {8,S} +3 C 0 0 {1,B} {4,B} {9,S} +4 C 0 0 {2,B} {3,B} {10,S} +5 C 0 0 {2,B} {6,B} {11,S} +6 C 0 0 {1,B} {5,B} {12,S} +7 N 0 0 {1,S} {13,D} {14,S} +8 N 0 1 {2,S} {15,S} {16,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} +13 O 0 2 {7,D} +14 O 0 3 {7,S} +15 H 0 0 {8,S} +16 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2739,9 +2410,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2749,23 +2417,23 @@ label = "C6H8N2O", molecule = """ -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 C 0 {1,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {6,S} -6 C 0 {5,S} {7,S} {14,S} {15,S} -7 C 0 {6,S} {8,S} {16,S} {17,S} -8 C 0 {7,S} {9,T} -9 N 0 {8,T} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 C 0 0 {1,S} {4,S} {10,S} {11,S} +4 C 0 0 {3,S} {5,S} {12,S} {13,S} +5 O 0 2 {4,S} {6,S} +6 C 0 0 {5,S} {7,S} {14,S} {15,S} +7 C 0 0 {6,S} {8,S} {16,S} {17,S} +8 C 0 0 {7,S} {9,T} +9 N 0 1 {8,T} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {6,S} +15 H 0 0 {6,S} +16 H 0 0 {7,S} +17 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2778,9 +2446,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2788,25 +2453,25 @@ label = "C6H11NOa", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {8,S} -3 N 0 {2,S} {4,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {5,S} {7,S} {14,S} {15,S} -7 C 0 {6,S} {8,S} {16,S} {17,S} -8 C 0 {2,S} {7,S} {18,S} {19,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {7,S} -17 H 0 {7,S} -18 H 0 {8,S} -19 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {10,S} {11,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {12,S} {13,S} +4 C 0 0 {2,S} {7,S} {14,S} {15,S} +5 C 0 0 {3,S} {6,S} {16,S} {17,S} +6 C 0 0 {5,S} {7,S} {18,D} +7 N 0 1 {4,S} {6,S} {19,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 O 0 2 {6,D} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2819,9 +2484,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2829,25 +2491,25 @@ label = "C6H11NOb", molecule = """ -1 C 0 {2,S} {6,S} {7,D} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 C 0 {3,S} {5,S} {13,S} {14,S} -5 C 0 {4,S} {6,S} {15,S} {16,S} -6 C 0 {1,S} {5,S} {17,S} {18,S} -7 N 0 {1,D} {8,S} -8 O 0 {7,S} {19,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} -16 H 0 {5,S} -17 H 0 {6,S} -18 H 0 {6,S} -19 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {11,S} {12,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {13,S} {14,S} +4 C 0 0 {2,S} {6,S} {15,S} {16,S} +5 C 0 0 {3,S} {6,S} {17,S} {18,S} +6 C 0 0 {4,S} {5,S} {7,D} +7 N 0 1 {6,D} {8,S} +8 O 0 2 {7,S} {19,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {5,S} +19 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2860,9 +2522,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2870,28 +2529,28 @@ label = "C6H13NO2a", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 C 0 {8,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 C 0 {11,S} {15,S} {16,S} {17,S} -15 H 0 {14,S} -16 H 0 {14,S} -17 C 0 {14,S} {18,S} {19,S} {20,S} -18 H 0 {17,S} -19 H 0 {17,S} -20 N 0 {17,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {4,S} {10,S} {11,S} +2 C 0 0 {1,S} {3,S} {12,S} {13,S} +3 C 0 0 {2,S} {5,S} {14,S} {15,S} +4 C 0 0 {1,S} {6,S} {8,S} {9,S} +5 C 0 0 {3,S} {7,S} {16,S} {17,S} +6 C 0 0 {4,S} {18,S} {19,S} {20,S} +7 N 0 0 {5,S} {21,D} {22,S} +8 H 0 0 {4,S} +9 H 0 0 {4,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2904,9 +2563,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2914,28 +2570,28 @@ label = "C6H13NO2b", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 C 0 {8,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 C 0 {11,S} {15,S} {16,S} {20,S} -15 H 0 {14,S} -16 C 0 {14,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 H 0 {16,S} -20 N 0 {14,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {5,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,S} {13,S} {14,S} +3 C 0 0 {2,S} {4,S} {11,S} {12,S} +4 C 0 0 {3,S} {6,S} {9,S} {10,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {4,S} {15,S} {16,S} {17,S} +7 N 0 0 {1,S} {21,D} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {2,S} +14 H 0 0 {2,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2948,9 +2604,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -2958,28 +2611,28 @@ label = "C6H13NO2c", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 C 0 {8,S} {12,S} {13,S} {20,S} -12 H 0 {11,S} -13 C 0 {11,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 C 0 {13,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 H 0 {16,S} -20 N 0 {11,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {11,S} {12,S} +3 C 0 0 {1,S} {6,S} {13,S} {14,S} +4 C 0 0 {2,S} {5,S} {9,S} {10,S} +5 C 0 0 {4,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 N 0 0 {1,S} {21,D} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2992,9 +2645,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3002,28 +2652,28 @@ label = "C6H13NO2d", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 C 0 {8,S} {12,S} {13,S} {17,S} -12 H 0 {11,S} -13 C 0 {11,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 H 0 {13,S} -17 C 0 {11,S} {18,S} {19,S} {20,S} -18 H 0 {17,S} -19 H 0 {17,S} -20 N 0 {17,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {11,S} {12,S} +3 C 0 0 {2,S} {6,S} {9,S} {10,S} +4 C 0 0 {1,S} {7,S} {13,S} {14,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {15,S} {16,S} {17,S} +7 N 0 0 {4,S} {21,D} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3036,9 +2686,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3046,28 +2693,28 @@ label = "C6H13NO2e", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {14,S} -9 H 0 {8,S} -10 C 0 {8,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 H 0 {10,S} -14 C 0 {8,S} {15,S} {16,S} {17,S} -15 H 0 {14,S} -16 H 0 {14,S} -17 C 0 {14,S} {18,S} {19,S} {20,S} -18 H 0 {17,S} -19 H 0 {17,S} -20 N 0 {17,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {3,S} {5,S} {8,S} +2 C 0 0 {1,S} {4,S} {11,S} {12,S} +3 C 0 0 {1,S} {6,S} {9,S} {10,S} +4 C 0 0 {2,S} {7,S} {13,S} {14,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {15,S} {16,S} {17,S} +7 N 0 0 {4,S} {21,D} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3080,9 +2727,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3090,28 +2734,28 @@ label = "C6H13NO2f", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {11,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 C 0 {5,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 C 0 {11,S} {15,S} {16,S} {17,S} -15 H 0 {14,S} -16 H 0 {14,S} -17 C 0 {14,S} {18,S} {19,S} {20,S} -18 H 0 {17,S} -19 H 0 {17,S} -20 N 0 {17,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {5,S} {6,S} {8,S} +2 C 0 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 0 {2,S} {4,S} {11,S} {12,S} +4 C 0 0 {3,S} {7,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 N 0 0 {4,S} {21,D} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3124,9 +2768,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3134,28 +2775,28 @@ label = "C6H13NO2g", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 C 0 {8,S} {12,S} {16,S} {20,S} -12 C 0 {11,S} {13,S} {14,S} {15,S} -13 H 0 {12,S} -14 H 0 {12,S} -15 H 0 {12,S} -16 C 0 {11,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 H 0 {16,S} -20 N 0 {11,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {3,S} {10,S} {11,S} +3 C 0 0 {2,S} {6,S} {8,S} {9,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {12,S} {13,S} {14,S} +7 N 0 0 {1,S} {21,D} {22,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3168,9 +2809,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3178,28 +2816,28 @@ label = "C6H13NO2h", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {14,S} -9 H 0 {8,S} -10 C 0 {8,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 H 0 {10,S} -14 C 0 {8,S} {15,S} {16,S} {20,S} -15 H 0 {14,S} -16 C 0 {14,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 H 0 {16,S} -20 N 0 {14,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {7,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {2,S} {18,S} {19,S} {20,S} +6 C 0 0 {3,S} {12,S} {13,S} {14,S} +7 N 0 0 {2,S} {21,D} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3212,9 +2850,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3222,28 +2857,28 @@ label = "C6H13NO2i", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {11,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 C 0 {5,S} {12,S} {13,S} {14,S} -12 H 0 {11,S} -13 H 0 {11,S} -14 C 0 {11,S} {15,S} {16,S} {20,S} -15 H 0 {14,S} -16 C 0 {14,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 H 0 {16,S} -20 N 0 {14,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {3,S} {4,S} {5,S} {8,S} +2 C 0 0 {3,S} {6,S} {7,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 N 0 0 {2,S} {21,D} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3256,9 +2891,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3266,28 +2898,28 @@ label = "C6H13NO2j", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {11,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 C 0 {5,S} {12,S} {13,S} {20,S} -12 H 0 {11,S} -13 C 0 {11,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 C 0 {13,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 H 0 {16,S} -20 N 0 {11,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {4,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {7,S} {9,S} +3 C 0 0 {2,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 N 0 0 {2,S} {21,D} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3300,9 +2932,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3310,28 +2939,28 @@ label = "C6H13NO2k", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {13,S} {20,S} -9 C 0 {8,S} {10,S} {11,S} {12,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 H 0 {9,S} -13 C 0 {8,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 C 0 {13,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 H 0 {16,S} -20 N 0 {8,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {2,S} {12,S} {13,S} {14,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 N 0 0 {1,S} {21,D} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3344,9 +2973,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3354,28 +2980,28 @@ label = "C6H13NO2l", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {13,S} {17,S} -9 C 0 {8,S} {10,S} {11,S} {12,S} -10 H 0 {9,S} -11 H 0 {9,S} -12 H 0 {9,S} -13 C 0 {8,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 H 0 {13,S} -17 C 0 {8,S} {18,S} {19,S} {20,S} -18 H 0 {17,S} -19 H 0 {17,S} -20 N 0 {17,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {8,S} {9,S} +3 C 0 0 {1,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {15,S} {16,S} {17,S} +5 C 0 0 {1,S} {18,S} {19,S} {20,S} +6 C 0 0 {2,S} {12,S} {13,S} {14,S} +7 N 0 0 {3,S} {21,D} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {5,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3388,9 +3014,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3398,28 +3021,28 @@ label = "C6H13NO2m", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {11,S} -6 H 0 {5,S} -7 C 0 {5,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 C 0 {5,S} {12,S} {13,S} {17,S} -12 H 0 {11,S} -13 C 0 {11,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 H 0 {13,S} -17 C 0 {11,S} {18,S} {19,S} {20,S} -18 H 0 {17,S} -19 H 0 {17,S} -20 N 0 {17,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {3,S} {6,S} {9,S} +2 C 0 0 {1,S} {4,S} {5,S} {8,S} +3 C 0 0 {1,S} {7,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 N 0 0 {3,S} {21,D} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {1,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3432,9 +3055,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3442,28 +3062,28 @@ label = "C6H13NO2n", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {10,S} {14,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} -10 C 0 {5,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 H 0 {10,S} -14 C 0 {5,S} {15,S} {16,S} {17,S} -15 H 0 {14,S} -16 H 0 {14,S} -17 C 0 {14,S} {18,S} {19,S} {20,S} -18 H 0 {17,S} -19 H 0 {17,S} -20 N 0 {17,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {7,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {1,S} {18,S} {19,S} {20,S} +7 N 0 0 {3,S} {21,D} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3476,9 +3096,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3486,28 +3103,28 @@ label = "C6H13NO2o", molecule = """ -1 C 0 {2,S} {3,S} {7,S} {11,S} -2 H 0 {1,S} -3 C 0 {1,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 C 0 {1,S} {8,S} {9,S} {10,S} -8 H 0 {7,S} -9 H 0 {7,S} -10 H 0 {7,S} -11 C 0 {1,S} {12,S} {16,S} {20,S} -12 C 0 {11,S} {13,S} {14,S} {15,S} -13 H 0 {12,S} -14 H 0 {12,S} -15 H 0 {12,S} -16 C 0 {11,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 H 0 {16,S} -20 N 0 {11,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {6,S} {8,S} +3 C 0 0 {1,S} {15,S} {16,S} {17,S} +4 C 0 0 {1,S} {18,S} {19,S} {20,S} +5 C 0 0 {2,S} {9,S} {10,S} {11,S} +6 C 0 0 {2,S} {12,S} {13,S} {14,S} +7 N 0 0 {1,S} {21,D} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} +15 H 0 0 {3,S} +16 H 0 0 {3,S} +17 H 0 0 {3,S} +18 H 0 0 {4,S} +19 H 0 0 {4,S} +20 H 0 0 {4,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3520,9 +3137,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3530,28 +3144,28 @@ label = "C6H13NO2p", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {10,S} {14,S} -6 C 0 {5,S} {7,S} {8,S} {9,S} -7 H 0 {6,S} -8 H 0 {6,S} -9 H 0 {6,S} -10 C 0 {5,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 H 0 {10,S} -14 C 0 {5,S} {15,S} {16,S} {20,S} -15 H 0 {14,S} -16 C 0 {14,S} {17,S} {18,S} {19,S} -17 H 0 {16,S} -18 H 0 {16,S} -19 H 0 {16,S} -20 N 0 {14,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,S} {16,S} {17,S} +6 C 0 0 {2,S} {18,S} {19,S} {20,S} +7 N 0 0 {2,S} {21,D} {22,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3564,9 +3178,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3574,28 +3185,28 @@ label = "C6H13NO2q", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {17,S} -9 H 0 {8,S} -10 C 0 {8,S} {11,S} {12,S} {13,S} -11 H 0 {10,S} -12 H 0 {10,S} -13 C 0 {10,S} {14,S} {15,S} {16,S} -14 H 0 {13,S} -15 H 0 {13,S} -16 H 0 {13,S} -17 C 0 {8,S} {18,S} {19,S} {20,S} -18 H 0 {17,S} -19 H 0 {17,S} -20 N 0 {17,S} {21,D} {22,S} -21 O 0 {20,D} -22 O 0 {20,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {6,S} {11,S} {12,S} +4 C 0 0 {1,S} {7,S} {13,S} {14,S} +5 C 0 0 {2,S} {15,S} {16,S} {17,S} +6 C 0 0 {3,S} {18,S} {19,S} {20,S} +7 N 0 0 {4,S} {21,D} {22,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {6,S} +21 O 0 2 {7,D} +22 O 0 3 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3608,9 +3219,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3618,30 +3226,30 @@ label = "C6H14N2O2", molecule = """ -1 N 0 {2,S} {11,S} {12,S} -2 C 0 {1,S} {3,S} {8,S} {13,S} -3 C 0 {2,S} {4,S} {14,S} {15,S} -4 C 0 {3,S} {5,S} {16,S} {17,S} -5 C 0 {4,S} {6,S} {18,S} {19,S} -6 C 0 {5,S} {7,S} {20,S} {21,S} -7 N 0 {6,S} {22,S} {23,S} -8 C 0 {2,S} {9,D} {10,S} -9 O 0 {8,D} -10 O 0 {8,S} {24,S} -11 H 0 {1,S} -12 H 0 {1,S} -13 H 0 {2,S} -14 H 0 {3,S} -15 H 0 {3,S} -16 H 0 {4,S} -17 H 0 {4,S} -18 H 0 {5,S} -19 H 0 {5,S} -20 H 0 {6,S} -21 H 0 {6,S} -22 H 0 {7,S} -23 H 0 {7,S} -24 H 0 {10,S} +1 N 0 1 {2,S} {11,S} {12,S} +2 C 0 0 {1,S} {3,S} {8,S} {13,S} +3 C 0 0 {2,S} {4,S} {14,S} {15,S} +4 C 0 0 {3,S} {5,S} {16,S} {17,S} +5 C 0 0 {4,S} {6,S} {18,S} {19,S} +6 C 0 0 {5,S} {7,S} {20,S} {21,S} +7 N 0 1 {6,S} {22,S} {23,S} +8 C 0 0 {2,S} {9,D} {10,S} +9 O 0 2 {8,D} +10 O 0 2 {8,S} {24,S} +11 H 0 0 {1,S} +12 H 0 0 {1,S} +13 H 0 0 {2,S} +14 H 0 0 {3,S} +15 H 0 0 {3,S} +16 H 0 0 {4,S} +17 H 0 0 {4,S} +18 H 0 0 {5,S} +19 H 0 0 {5,S} +20 H 0 0 {6,S} +21 H 0 0 {6,S} +22 H 0 0 {7,S} +23 H 0 0 {7,S} +24 H 0 0 {10,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3654,9 +3262,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3664,30 +3269,30 @@ label = "C6H15NO2", molecule = """ -1 C 0 {2,S} {5,S} {10,S} {11,S} -2 C 0 {1,S} {3,S} {4,S} {12,S} -3 O 0 {2,S} {13,S} -4 C 0 {2,S} {14,S} {15,S} {16,S} -5 N 0 {1,S} {6,S} {17,S} -6 C 0 {5,S} {7,S} {18,S} {19,S} -7 C 0 {6,S} {8,S} {9,S} {20,S} -8 O 0 {7,S} {21,S} -9 C 0 {7,S} {22,S} {23,S} {24,S} -10 H 0 {1,S} -11 H 0 {1,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {4,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {8,S} -22 H 0 {9,S} -23 H 0 {9,S} -24 H 0 {9,S} +1 C 0 0 {2,S} {5,S} {10,S} {11,S} +2 C 0 0 {1,S} {3,S} {4,S} {12,S} +3 O 0 2 {2,S} {13,S} +4 C 0 0 {2,S} {14,S} {15,S} {16,S} +5 N 0 1 {1,S} {6,S} {17,S} +6 C 0 0 {5,S} {7,S} {18,S} {19,S} +7 C 0 0 {6,S} {8,S} {9,S} {20,S} +8 O 0 2 {7,S} {21,S} +9 C 0 0 {7,S} {22,S} {23,S} {24,S} +10 H 0 0 {1,S} +11 H 0 0 {1,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {4,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {7,S} +21 H 0 0 {8,S} +22 H 0 0 {9,S} +23 H 0 0 {9,S} +24 H 0 0 {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3700,9 +3305,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -3710,31 +3312,31 @@ label = "C6H15NO3", molecule = """ -1 N 0 {2,S} {5,S} {8,S} -2 C 0 {1,S} {3,S} {11,S} {12,S} -3 C 0 {2,S} {4,S} {13,S} {14,S} -4 O 0 {3,S} {15,S} -5 C 0 {1,S} {6,S} {16,S} {17,S} -6 C 0 {5,S} {7,S} {18,S} {19,S} -7 O 0 {6,S} {20,S} -8 C 0 {1,S} {9,S} {21,S} {22,S} -9 C 0 {8,S} {10,S} {23,S} {24,S} -10 O 0 {9,S} {25,S} -11 H 0 {2,S} -12 H 0 {2,S} -13 H 0 {3,S} -14 H 0 {3,S} -15 H 0 {4,S} -16 H 0 {5,S} -17 H 0 {5,S} -18 H 0 {6,S} -19 H 0 {6,S} -20 H 0 {7,S} -21 H 0 {8,S} -22 H 0 {8,S} -23 H 0 {9,S} -24 H 0 {9,S} -25 H 0 {10,S} +1 N 0 1 {2,S} {5,S} {8,S} +2 C 0 0 {1,S} {3,S} {11,S} {12,S} +3 C 0 0 {2,S} {4,S} {13,S} {14,S} +4 O 0 2 {3,S} {15,S} +5 C 0 0 {1,S} {6,S} {16,S} {17,S} +6 C 0 0 {5,S} {7,S} {18,S} {19,S} +7 O 0 2 {6,S} {20,S} +8 C 0 0 {1,S} {9,S} {21,S} {22,S} +9 C 0 0 {8,S} {10,S} {23,S} {24,S} +10 O 0 2 {9,S} {25,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {3,S} +14 H 0 0 {3,S} +15 H 0 0 {4,S} +16 H 0 0 {5,S} +17 H 0 0 {5,S} +18 H 0 0 {6,S} +19 H 0 0 {6,S} +20 H 0 0 {7,S} +21 H 0 0 {8,S} +22 H 0 0 {8,S} +23 H 0 0 {9,S} +24 H 0 0 {9,S} +25 H 0 0 {10,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3747,8 +3349,5 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) diff --git a/input/thermo/libraries/CN.py b/input/thermo/libraries/CN.py index cac9f5d4e5..f9849ce09d 100644 --- a/input/thermo/libraries/CN.py +++ b/input/thermo/libraries/CN.py @@ -9,17 +9,15 @@ Table 38. Enthalpy of Formation of Gas - Organic Compounds Table 46. Entropy of Gas - Organic Compounds """ -recommended = False - entry( index = 1, label = "C2N2", molecule = """ -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 N 0 1 {2,T} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,T} +4 N 0 1 {3,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -32,8 +30,5 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) diff --git a/input/thermo/libraries/DFT_QCI_thermo.py b/input/thermo/libraries/DFT_QCI_thermo.py index c93eddf603..6c4f9e3401 100644 --- a/input/thermo/libraries/DFT_QCI_thermo.py +++ b/input/thermo/libraries/DFT_QCI_thermo.py @@ -6,15 +6,13 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "H2", molecule = """ -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -27,9 +25,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37,8 +32,8 @@ label = "CH", molecule = """ -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -51,9 +46,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -61,9 +53,9 @@ label = "CH2(S)", molecule = """ -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -76,9 +68,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -86,9 +75,9 @@ label = "CH2(T)", molecule = """ -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -101,9 +90,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -111,10 +97,10 @@ label = "CH3", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -127,9 +113,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -137,11 +120,11 @@ label = "CH4", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -154,9 +137,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -164,8 +144,8 @@ label = "OH", molecule = """ -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -178,9 +158,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -188,9 +165,9 @@ label = "H2O", molecule = """ -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -203,9 +180,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -213,8 +187,8 @@ label = "CO", molecule = """ -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -227,9 +201,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -237,9 +208,9 @@ label = "HCO", molecule = """ -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -252,9 +223,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -262,10 +230,10 @@ label = "CH2O", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -278,9 +246,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -288,10 +253,10 @@ label = "HCOH(S)", molecule = """ -1 C 2S {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 2S 0 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -304,9 +269,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -314,10 +276,10 @@ label = "HCOH(T)", molecule = """ -1 C 2T {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 2T 0 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -330,9 +292,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -340,11 +299,11 @@ label = "CH3O", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -357,9 +316,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -367,11 +323,11 @@ label = "CH2OH", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -384,9 +340,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -394,12 +347,12 @@ label = "CH3OH", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -412,9 +365,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -422,8 +372,8 @@ label = "O2", molecule = """ -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -436,9 +386,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -446,9 +393,9 @@ label = "HO2", molecule = """ -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 1 2 {2,S} +2 O 0 2 {1,S} {3,S} +3 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -461,9 +408,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -471,10 +415,10 @@ label = "HOOH", molecule = """ -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -487,9 +431,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -497,9 +438,9 @@ label = "CO2", molecule = """ -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -512,9 +453,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -522,10 +460,10 @@ label = "HOCO", molecule = """ -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 H 0 {3,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -538,9 +476,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -548,10 +483,10 @@ label = "formyloxy", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -564,9 +499,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -574,11 +506,11 @@ label = "formic_acid", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {1,S} +5 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -591,9 +523,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -601,12 +530,12 @@ label = "CH3OO", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -619,9 +548,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -629,12 +555,12 @@ label = "HOCH2O", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -647,9 +573,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -657,13 +580,13 @@ label = "CH3OOH", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -676,9 +599,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -686,10 +606,10 @@ label = "cCO3", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {1,S} {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -702,9 +622,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -712,11 +629,11 @@ label = "formylperoxy", molecule = """ -1 C 0 {2,D} {3,S} {5,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 O 0 2 {1,D} +3 O 0 2 {1,S} {4,S} +4 O 1 2 {3,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -729,9 +646,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -739,12 +653,12 @@ label = "OCHOOH", molecule = """ -1 C 0 {2,D} {3,S} {5,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 O 0 2 {1,D} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {6,S} +5 H 0 0 {1,S} +6 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -757,9 +671,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -767,13 +678,13 @@ label = "HOOCH2O", molecule = """ -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {7,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -786,9 +697,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -796,13 +704,13 @@ label = "HOCH2OO", molecule = """ -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 {1,S} {7,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {7,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -815,9 +723,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -825,14 +730,14 @@ label = "HOOCH2OH", molecule = """ -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 O 0 2 {2,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {2,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -845,9 +750,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -855,8 +757,8 @@ label = "C2(T)", molecule = """ -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -869,9 +771,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -879,9 +778,9 @@ label = "HC2", molecule = """ -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 1 0 {2,T} +2 C 0 0 {1,T} {3,S} +3 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -894,9 +793,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -904,10 +800,10 @@ label = "C2H2", molecule = """ -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -920,9 +816,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -930,10 +823,10 @@ label = "C2H2(T)", molecule = """ -1 C 1 {2,D} {3,S} -2 C 1 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 C 1 0 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -946,9 +839,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -956,10 +846,10 @@ label = "H2CC(S)", molecule = """ -1 C 2S {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -972,9 +862,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -982,10 +869,10 @@ label = "H2CC(T)", molecule = """ -1 C 2T {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2T 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -998,9 +885,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1008,11 +892,11 @@ label = "C2H3", molecule = """ -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1025,9 +909,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1035,11 +916,11 @@ label = "CCH3", molecule = """ -1 C 3 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 3Q 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1052,9 +933,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1062,12 +940,12 @@ label = "C2H4", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1080,9 +958,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1090,12 +965,12 @@ label = "C2H4(T)", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1108,9 +983,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1118,12 +990,12 @@ label = "CHCH3(S)", molecule = """ -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 2S 0 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1136,9 +1008,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1146,12 +1015,12 @@ label = "CHCH3(T)", molecule = """ -1 C 2T {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 2T 0 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1164,9 +1033,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1174,13 +1040,13 @@ label = "C2H5", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1193,9 +1059,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1203,14 +1066,14 @@ label = "C2H6", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1223,9 +1086,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1233,9 +1093,9 @@ label = "C2O(S)", molecule = """ -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2S 0 {1,D} +3 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1248,9 +1108,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1258,9 +1115,9 @@ label = "C2O(T)", molecule = """ -1 C 2T {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 2T 0 {1,D} +3 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1273,9 +1130,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1283,10 +1137,10 @@ label = "HCCO", molecule = """ -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1299,9 +1153,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1309,11 +1160,11 @@ label = "ethynol", molecule = """ -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 0 {2,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1326,9 +1177,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1336,11 +1184,11 @@ label = "ketene", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1353,9 +1201,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1363,11 +1208,11 @@ label = "ketene(T)", molecule = """ -1 C 2T {2,S} {4,S} -2 C 0 {1,S} {3,D} {5,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1380,9 +1225,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1390,11 +1232,11 @@ label = "oxirene", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {3,S} {5,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1407,9 +1249,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1417,12 +1256,12 @@ label = "oxiranyl", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1435,9 +1274,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1445,12 +1281,12 @@ label = "CHCHOH", molecule = """ -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,S} {5,S} -3 O 0 {2,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1463,9 +1299,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1473,12 +1306,12 @@ label = "CH2COH", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 1 0 {1,D} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1491,9 +1324,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1501,12 +1331,12 @@ label = "vinoxy", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1519,9 +1349,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1529,12 +1356,12 @@ label = "acetyl", molecule = """ -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 C 0 {1,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1547,9 +1374,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1557,13 +1381,13 @@ label = "oxirane", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1576,9 +1400,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1586,13 +1407,13 @@ label = "ethenol", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1605,9 +1426,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1615,13 +1433,13 @@ label = "CH3CHO", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1634,9 +1452,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1644,14 +1459,14 @@ label = "CH3CH2O", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1664,9 +1479,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1674,14 +1486,14 @@ label = "CH3OCH2", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1694,9 +1506,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1704,14 +1513,14 @@ label = "CH2CH2OH", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1724,9 +1533,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1734,14 +1540,14 @@ label = "CH3CHOH", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 O 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1754,9 +1560,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1764,15 +1567,15 @@ label = "ethanol", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1785,9 +1588,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1795,15 +1595,15 @@ label = "DME", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1816,9 +1616,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1826,10 +1623,10 @@ label = "OCCO(T)", molecule = """ -1 O 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 O 1 2 {2,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {4,S} +4 O 1 2 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1842,9 +1639,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1852,11 +1646,11 @@ label = "OCHCO", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {5,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,D} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1869,9 +1663,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1879,11 +1670,11 @@ label = "OCCOH", molecule = """ -1 O 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 O 1 2 {2,S} +5 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1896,9 +1687,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1906,12 +1694,12 @@ label = "glyoxal", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {5,S} -3 C 0 {2,S} {4,D} {6,S} -4 O 0 {3,D} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 O 0 2 {1,D} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1924,9 +1712,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1934,12 +1719,12 @@ label = "oxiranone", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 O 0 {2,S} {3,S} -5 H 0 {3,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,D} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1952,9 +1737,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1962,12 +1744,12 @@ label = "hydroxyketene", molecule = """ -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {6,S} +3 C 0 0 {1,D} {5,D} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1980,9 +1762,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1990,12 +1769,12 @@ label = "ethynediol", molecule = """ -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 0 {2,S} {5,S} -4 O 0 {1,S} {6,S} -5 H 0 {3,S} -6 H 0 {4,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 0 2 {2,S} {5,S} +4 O 0 2 {1,S} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2008,9 +1787,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2018,13 +1794,13 @@ label = "CH2CHOO", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 1 2 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2037,9 +1813,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2047,13 +1820,13 @@ label = "CHCHOOH", molecule = """ -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {7,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 O 0 2 {1,S} {4,S} +3 C 1 0 {1,D} {6,S} +4 O 0 2 {2,S} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2066,9 +1839,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2076,13 +1846,13 @@ label = "OCH2CHO", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {5,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 O 1 {3,S} -5 H 0 {2,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 O 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2095,9 +1865,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2105,13 +1872,13 @@ label = "CH2OCHO", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 1 0 {3,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2124,9 +1891,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2134,13 +1898,13 @@ label = "CH3OCO", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2153,9 +1917,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2163,13 +1924,13 @@ label = "cC2H3O2", molecule = """ -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {4,S} {6,S} {7,S} -4 O 0 {2,S} {3,S} -5 H 0 {2,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2182,9 +1943,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2192,13 +1950,13 @@ label = "acetyloxy", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 1 2 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2211,9 +1969,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2221,13 +1976,13 @@ label = "CH2COOH", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,D} +2 C 1 0 {1,S} {5,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2240,9 +1995,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2250,14 +2002,14 @@ label = "CH2CHOOH", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2270,9 +2022,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2280,14 +2029,14 @@ label = "acetic_acid", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2300,9 +2049,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2310,14 +2056,14 @@ label = "methyl_formate", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 O 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2330,9 +2076,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2340,14 +2083,14 @@ label = "HOCHCHOH", molecule = """ -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 O 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 O 0 2 {1,S} {7,S} +4 O 0 2 {2,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2360,9 +2103,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2370,14 +2110,14 @@ label = "HOCH2CHO", molecule = """ -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2390,9 +2130,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2400,15 +2137,15 @@ label = "CH3CH2OO", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 1 2 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2421,9 +2158,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2431,15 +2165,15 @@ label = "CH2CH2OOH", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2452,9 +2186,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2462,15 +2193,15 @@ label = "HOCH2CHOH", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 1 0 {1,S} {4,S} {7,S} +3 O 0 2 {1,S} {8,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2483,9 +2214,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2493,15 +2221,15 @@ label = "HOCH2CH2O", molecule = """ -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2514,9 +2242,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2524,15 +2249,15 @@ label = "CH3OCHOH", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {3,S} {4,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2545,9 +2270,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2555,15 +2277,15 @@ label = "HOCH2OCH2", molecule = """ -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2576,9 +2298,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2586,15 +2305,15 @@ label = "CH3OCH2O", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 O 0 2 {1,S} {2,S} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2607,9 +2326,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2617,16 +2333,16 @@ label = "CH3CH2OOH", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2639,9 +2355,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2649,16 +2362,16 @@ label = "CH3OOCH3", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2671,9 +2384,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2681,12 +2391,12 @@ label = "ketenylperoxy", molecule = """ -1 C 0 {2,D} {4,S} {6,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 O 0 {1,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} +1 C 0 0 {2,D} {4,S} {6,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 O 0 2 {1,S} {5,S} +5 O 1 2 {4,S} +6 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2699,9 +2409,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2709,14 +2416,14 @@ label = "acetylperoxy", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 O 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {2,D} +8 O 1 2 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2729,9 +2436,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2739,14 +2443,14 @@ label = "vinoxyperoxy", molecule = """ -1 C 0 {2,D} {3,S} {6,S} -2 O 0 {1,D} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 O 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 H 0 0 {2,S} +8 O 1 2 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2759,9 +2463,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2769,14 +2470,14 @@ label = "hoo_acetyl", molecule = """ -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 C 0 {1,S} {4,S} {6,S} {7,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {8,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 O 0 2 {1,S} {4,S} +3 C 1 0 {1,S} {7,D} +4 O 0 2 {2,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2789,9 +2490,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2799,14 +2497,14 @@ label = "hoo_vinoxy", molecule = """ -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {8,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,D} +2 C 1 0 {1,S} {6,S} {7,S} +3 O 0 2 {1,S} {4,S} +4 O 0 2 {3,S} {8,S} +5 O 0 2 {1,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2819,9 +2517,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2829,16 +2524,16 @@ label = "CH3OOCH2O", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {4,S} +4 C 0 0 {3,S} {5,S} {9,S} {10,S} +5 O 1 2 {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2851,9 +2546,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2861,17 +2553,17 @@ label = "HOOCH2CH2OO", molecule = """ -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {11,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {6,S} +1 O 1 2 {2,S} +2 O 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,S} {7,S} {8,S} +4 C 0 0 {3,S} {5,S} {9,S} {10,S} +5 O 0 2 {4,S} {6,S} +6 O 0 2 {5,S} {11,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} +11 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2884,9 +2576,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2894,11 +2583,11 @@ label = "H2CCC(S)", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 2S {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 2S 0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2911,9 +2600,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2921,11 +2607,11 @@ label = "HCCCH(S)", molecule = """ -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 C 2S {2,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 1 0 {2,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2938,9 +2624,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2948,11 +2631,11 @@ label = "HCCCH(T)", molecule = """ -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 2T 0 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2965,9 +2648,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2975,12 +2655,12 @@ label = "C3H3", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2993,9 +2673,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3003,13 +2680,13 @@ label = "allene", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {3,D} {4,S} {5,S} +2 C 0 0 {3,D} {6,S} {7,S} +3 C 0 0 {1,D} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3022,9 +2699,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3032,13 +2706,13 @@ label = "propyne", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3051,9 +2725,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3061,13 +2732,13 @@ label = "cC3H4", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {1,S} {2,D} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {1,S} {2,D} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3080,9 +2751,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3090,14 +2758,14 @@ label = "allyl", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 1 {2,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3110,9 +2778,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3120,14 +2785,14 @@ label = "cC3H5", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 1 {1,S} {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 C 1 0 {1,S} {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3140,9 +2805,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3150,14 +2812,14 @@ label = "propen2yl", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,D} {7,S} {8,S} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3170,9 +2832,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3180,14 +2839,14 @@ label = "propen1yl", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3200,9 +2859,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3210,15 +2866,15 @@ label = "cC3H6", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 C 0 0 {1,S} {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3231,9 +2887,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3241,15 +2894,15 @@ label = "C3H6", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3262,9 +2915,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3272,15 +2922,15 @@ label = "C3H6(T)", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 C 1 0 {2,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3293,9 +2943,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3303,16 +2950,16 @@ label = "npropyl", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3325,9 +2972,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3335,16 +2979,16 @@ label = "ipropyl", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3357,9 +3001,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3367,17 +3008,17 @@ label = "C3H8", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3390,9 +3031,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3400,11 +3038,11 @@ label = "HCCCO", molecule = """ -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} +1 C 0 0 {2,T} {5,S} +2 C 0 0 {1,T} {3,S} +3 C 1 0 {2,S} {4,D} +4 O 0 2 {3,D} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3417,9 +3055,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3427,12 +3062,12 @@ label = "propynal", molecule = """ -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {6,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {4,D} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 O 0 2 {1,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3445,9 +3080,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3455,12 +3087,12 @@ label = "CH2CCO", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 0 0 {2,D} {6,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3473,9 +3105,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3483,13 +3112,13 @@ label = "CH2CHCO", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 C 1 0 {1,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3502,9 +3131,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3512,13 +3138,13 @@ label = "CH2CCHO", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {3,D} {5,S} {6,S} +2 C 0 0 {3,S} {4,D} {7,S} +3 C 1 0 {1,D} {2,S} +4 O 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3531,9 +3157,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3541,13 +3164,13 @@ label = "CHCHCHO", molecule = """ -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 0 {1,S} {5,D} {6,S} +3 C 1 0 {1,D} {7,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3560,9 +3183,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3570,14 +3190,14 @@ label = "acrolein", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3590,9 +3210,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3600,14 +3217,14 @@ label = "acrolein(T)", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} {8,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 1 0 {1,S} {5,S} {8,S} +4 H 0 0 {1,S} +5 O 1 2 {3,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3620,9 +3237,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3630,14 +3244,14 @@ label = "methylketene", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3650,9 +3264,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3660,14 +3271,14 @@ label = "oxetene", molecule = """ -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} {5,S} -3 C 0 {1,S} {4,S} {6,S} {7,S} -4 C 0 {2,D} {3,S} {8,S} -5 H 0 {2,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {4,S} {8,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3680,9 +3291,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3690,15 +3298,15 @@ label = "allyloxy", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3711,9 +3319,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3721,15 +3326,15 @@ label = "propen2oxy", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 1 2 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3742,9 +3347,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3752,15 +3354,15 @@ label = "CH2CH2CHO", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {7,S} {8,S} +3 C 0 0 {1,S} {6,D} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {3,D} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3773,9 +3375,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3783,15 +3382,15 @@ label = "oxiranylmethyl", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3804,9 +3403,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3814,15 +3410,15 @@ label = "CH2OCHCH2", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 1 0 {4,S} {8,S} {9,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3835,9 +3431,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3845,15 +3438,15 @@ label = "CH3CHCHO", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 C 0 0 {2,S} {8,D} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 O 0 2 {3,D} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3866,9 +3459,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3876,15 +3466,15 @@ label = "CH3CH2CO", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3897,9 +3487,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3907,15 +3494,15 @@ label = "oxetanyl2", molecule = """ -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} {5,S} -3 C 0 {1,S} {4,S} {6,S} {7,S} -4 C 0 {2,S} {3,S} {8,S} {9,S} -5 H 0 {2,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 1 0 {1,S} {4,S} {9,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3928,9 +3515,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3938,15 +3522,15 @@ label = "oxetanyl3", molecule = """ -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 1 {2,S} {3,S} {9,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {4,S} {7,S} {8,S} +3 C 1 0 {1,S} {2,S} {9,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3959,9 +3543,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3969,15 +3550,15 @@ label = "hydroxyl1allyl", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {8,S} -4 O 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {4,S} {6,S} +3 C 1 0 {1,S} {7,S} {8,S} +4 O 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3990,9 +3571,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4000,15 +3578,15 @@ label = "hydroxyl2allyl", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {7,S} {8,S} -4 O 0 {2,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 1 0 {1,S} {5,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 O 0 2 {1,S} {9,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4021,9 +3599,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4031,16 +3606,16 @@ label = "acetone", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {5,S} {6,S} {7,S} -4 C 0 {2,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4053,9 +3628,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4063,16 +3635,16 @@ label = "propanal", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4085,9 +3657,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4095,16 +3664,16 @@ label = "propen1ol", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 O 0 {1,S} {10,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4117,9 +3686,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4127,16 +3693,16 @@ label = "propen2ol", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 O 0 {2,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4149,9 +3715,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4159,16 +3722,16 @@ label = "cC3H6O", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4181,9 +3744,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4191,16 +3751,16 @@ label = "oxetane", molecule = """ -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 C 0 {1,S} {4,S} {7,S} {8,S} -4 C 0 {2,S} {3,S} {9,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {4,S} {9,S} {10,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4213,9 +3773,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4223,16 +3780,16 @@ label = "propen3ol", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 O 0 {3,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4245,9 +3802,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4255,16 +3809,16 @@ label = "cyclopropanol", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {1,S} {2,S} {8,S} {9,S} -4 O 0 {1,S} {10,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 C 0 0 {1,S} {2,S} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4277,9 +3831,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4287,17 +3838,17 @@ label = "npropoxy", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {6,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {3,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4310,9 +3861,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4320,17 +3868,17 @@ label = "ipropoxy", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 1 {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4343,9 +3891,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4353,17 +3898,17 @@ label = "CH2CH2CH2OH", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 O 0 2 {2,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4376,9 +3921,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4386,17 +3928,17 @@ label = "CH3CH2CHOH", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {4,S} {10,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4409,9 +3951,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4419,17 +3958,17 @@ label = "CH3CHCH2OH", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {2,S} {10,S} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4442,9 +3981,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4452,17 +3988,17 @@ label = "CH3CHOHCH2", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 1 {2,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,S} {10,S} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4475,9 +4011,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4485,17 +4018,17 @@ label = "CH3COHCH3", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 O 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4508,9 +4041,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4518,17 +4048,17 @@ label = "CH3CH2OCH2", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {4,S} {10,S} {11,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4541,9 +4071,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4551,17 +4078,17 @@ label = "CH2CH2OCH3", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {4,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4574,9 +4101,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4584,17 +4108,17 @@ label = "CH3CHOCH3", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {11,S} +4 O 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4607,9 +4131,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4617,18 +4138,18 @@ label = "npropanol", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4641,9 +4162,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4651,18 +4169,18 @@ label = "ipropanol", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4675,9 +4193,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4685,18 +4200,18 @@ label = "EME", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4709,9 +4224,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4719,16 +4231,16 @@ label = "allylperoxy", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 1 2 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4741,9 +4253,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4751,16 +4260,16 @@ label = "propen1peroxy", molecule = """ -1 C 0 {2,D} {4,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {1,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {4,S} {9,S} +4 O 0 2 {3,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 O 1 2 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4773,9 +4282,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4783,16 +4289,16 @@ label = "propen2peroxy", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 O 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 O 1 2 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4805,9 +4311,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4815,16 +4318,16 @@ label = "OCHCH2CH2O", molecule = """ -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,D} {10,S} -5 O 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 1 2 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4837,9 +4340,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4847,16 +4347,16 @@ label = "CH3CHOCHO", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {5,D} {10,S} -4 O 1 {2,S} -5 O 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 O 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4869,9 +4369,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4879,16 +4376,16 @@ label = "CH3COCH2O", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {5,S} {9,S} {10,S} -4 O 0 {2,D} -5 O 1 {3,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 1 2 {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4901,9 +4398,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4911,16 +4405,16 @@ label = "oxiranylmethoxy", molecule = """ -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,S} {5,S} {8,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 O 0 {3,S} {4,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {4,S} {6,S} {7,S} +3 C 0 0 {1,S} {8,S} {9,S} {10,S} +4 O 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 O 1 2 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4933,9 +4427,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4943,17 +4434,17 @@ label = "CH2CHCH2OOH", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4966,9 +4457,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4976,17 +4464,17 @@ label = "propen1ooh", molecule = """ -1 C 0 {2,D} {4,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {1,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,D} {9,S} +3 C 0 0 {2,D} {4,S} {10,S} +4 O 0 2 {3,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4999,9 +4487,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5009,17 +4494,17 @@ label = "propen2ooh", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5032,9 +4517,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5042,18 +4524,18 @@ label = "npropylperoxy", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {2,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5066,9 +4548,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5076,18 +4555,18 @@ label = "ipropylperoxy", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 O 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 O 1 2 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5100,9 +4579,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5110,18 +4586,18 @@ label = "QOOH_1", molecule = """ -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5134,9 +4610,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5144,18 +4617,18 @@ label = "QOOH_2", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5168,9 +4641,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5178,18 +4648,18 @@ label = "QOOH_3", molecule = """ -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 1 0 {1,S} {10,S} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5202,9 +4672,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5212,19 +4679,19 @@ label = "npropylooh", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5237,9 +4704,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5247,19 +4711,19 @@ label = "ipropylooh", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,S} {9,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5272,9 +4736,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5282,17 +4743,17 @@ label = "CH3CHOOCHO", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {5,S} {10,S} -3 C 0 {2,S} {4,D} {11,S} -4 O 0 {3,D} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} +11 O 1 2 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5305,9 +4766,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5315,17 +4773,17 @@ label = "OCHCH2CH2OO", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 O 0 2 {2,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 H 0 0 {3,S} +11 O 1 2 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5338,9 +4796,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5348,17 +4803,17 @@ label = "CH3COCH2OO", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {5,S} {10,S} {11,S} -4 O 0 {2,D} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 O 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 O 1 2 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5371,9 +4826,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5381,17 +4833,17 @@ label = "oxiranylmoo", molecule = """ -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {5,S} {6,S} {9,S} -5 C 0 {4,S} {6,S} {10,S} {11,S} -6 O 0 {4,S} {5,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {7,S} {8,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {3,S} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 1 2 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5404,9 +4856,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5414,18 +4863,18 @@ label = "CH3CHOOHCHO", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,S} {10,S} -3 C 0 {2,S} {6,D} {11,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} {12,S} -6 O 0 {3,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5438,9 +4887,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5448,18 +4894,18 @@ label = "OCHCH2CH2OOH", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,D} {11,S} +4 O 0 2 {2,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 O 0 2 {3,D} +11 H 0 0 {3,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5472,9 +4918,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5482,18 +4925,18 @@ label = "CH3COCH2OOH", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {5,S} {10,S} {11,S} -4 O 0 {2,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {6,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {11,D} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {3,D} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5506,9 +4949,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5516,18 +4956,18 @@ label = "cC2H3OCH2OOH", molecule = """ -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {1,S} {2,S} {4,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} {12,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,S} {10,S} {11,S} +4 O 0 2 {1,S} {2,S} +5 O 0 2 {3,S} {6,S} +6 O 0 2 {5,S} {12,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5540,9 +4980,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5550,20 +4987,20 @@ label = "HOOCH2CH2CH2OO", molecule = """ -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 O 0 {5,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {4,S} {9,S} {10,S} +3 C 0 0 {1,S} {5,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {3,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5576,9 +5013,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5586,20 +5020,20 @@ label = "CH3CHOOCH2OOH", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {7,S} +2 C 0 0 {1,S} {4,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {2,S} {6,S} +5 O 0 2 {1,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5612,9 +5046,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5622,20 +5053,20 @@ label = "CH3CHOOHCH2OO", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 C 0 {1,S} {3,S} {6,S} {11,S} -3 C 0 {2,S} {4,S} {12,S} {13,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {13,S} +6 O 0 2 {4,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 O 1 2 {5,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5648,9 +5079,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5658,20 +5086,20 @@ label = "HOOCH2CHCH2OOH", molecule = """ -1 O 0 {2,S} {8,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 O 0 {5,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {3,S} {4,S} {8,S} {9,S} +2 C 0 0 {3,S} {5,S} {10,S} {11,S} +3 C 1 0 {1,S} {2,S} {12,S} +4 O 0 2 {1,S} {6,S} +5 O 0 2 {2,S} {7,S} +6 O 0 2 {4,S} {13,S} +7 O 0 2 {5,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5684,9 +5112,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5694,20 +5119,20 @@ label = "CH2CHOOHCH2OOH", molecule = """ -1 C 1 {2,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {6,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} {13,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} {14,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 1 0 {1,S} {11,S} {12,S} +4 O 0 2 {1,S} {7,S} +5 O 0 2 {2,S} {6,S} +6 O 0 2 {5,S} {13,S} +7 O 0 2 {4,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {6,S} +14 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5720,9 +5145,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5730,12 +5152,12 @@ label = "HCCCCH", molecule = """ -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,T} {5,S} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {6,S} +5 H 0 0 {1,S} +6 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5748,9 +5170,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5758,13 +5177,13 @@ label = "HCCCHCH", molecule = """ -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {6,S} -4 C 1 {3,D} {7,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,T} +3 C 1 0 {1,D} {6,S} +4 C 0 0 {2,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5777,9 +5196,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5787,13 +5203,13 @@ label = "CH2CCCH", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 1 0 {1,D} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5806,9 +5222,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5816,14 +5229,14 @@ label = "CH2CHCCH", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5836,9 +5249,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5846,14 +5256,14 @@ label = "butatriene123", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} +1 C 0 0 {3,D} {5,S} {6,S} +2 C 0 0 {4,D} {7,S} {8,S} +3 C 0 0 {1,D} {4,D} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5866,9 +5276,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5876,15 +5283,15 @@ label = "CH3CHCCH", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5897,9 +5304,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5907,15 +5311,15 @@ label = "CH2CHCCH2", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,D} {8,S} {9,S} +4 C 1 0 {1,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5928,9 +5332,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5938,15 +5339,15 @@ label = "CH2CHCHCH", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 1 {3,D} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 1 0 {2,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5959,9 +5360,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -5969,16 +5367,16 @@ label = "butyne1", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,T} +4 C 0 0 {3,T} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -5991,9 +5389,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6001,16 +5396,16 @@ label = "CH3CHCCH2", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {4,D} {8,S} +3 C 0 0 {4,D} {9,S} {10,S} +4 C 0 0 {2,D} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6023,9 +5418,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6033,16 +5425,16 @@ label = "butadiene13", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6055,9 +5447,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6065,17 +5454,17 @@ label = "m1_allyl", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 C 0 {3,D} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6088,9 +5477,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6098,17 +5484,17 @@ label = "m2_allyl", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,D} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {4,D} +3 C 1 0 {2,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6121,9 +5507,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6131,17 +5514,17 @@ label = "buten1yl1", molecule = """ -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 1 0 {3,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6154,9 +5537,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6164,17 +5544,17 @@ label = "buten3yl1", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 1 {3,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 1 0 {1,S} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6187,9 +5567,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6197,17 +5574,17 @@ label = "buten22yl", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 1 0 {2,S} {3,D} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6220,9 +5597,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6230,18 +5604,18 @@ label = "butene1", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6254,43 +5628,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 210, - label = "butene2c", - molecule = -""" -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.325,25.281,30.029,34.222,41.021,46.172,54.247],'cal/(mol*K)'), - H298 = (-1.534,'kcal/mol'), - S298 = (73.277,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6298,18 +5635,18 @@ label = "butene2t", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6322,9 +5659,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6332,18 +5666,18 @@ label = "isobutene", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {11,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6356,9 +5690,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6366,19 +5697,19 @@ label = "butyl_1", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {2,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6391,9 +5722,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6401,19 +5729,19 @@ label = "butyl_2", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6426,9 +5754,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6436,19 +5761,19 @@ label = "ibutyl", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {4,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 1 0 {1,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6461,9 +5786,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6471,19 +5793,19 @@ label = "tbutyl", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 C 0 {2,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {1,S} {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6496,9 +5818,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6506,20 +5825,20 @@ label = "nbutane", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6532,9 +5851,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -6542,20 +5858,20 @@ label = "ibutane", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {4,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 C 0 {2,S} {12,S} {13,S} {14,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -6568,8 +5884,5 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/thermo/libraries/GRI-Mech3.0-N.py b/input/thermo/libraries/GRI-Mech3.0-N.py index 1efc672ee6..f984466429 100644 --- a/input/thermo/libraries/GRI-Mech3.0-N.py +++ b/input/thermo/libraries/GRI-Mech3.0-N.py @@ -6,14 +6,12 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "C(T)", molecule = """ -1 C 4T +1 C 4T 0 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -26,9 +24,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -36,9 +31,9 @@ label = "C2H", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 C 1 0 {2,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -51,9 +46,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -61,10 +53,10 @@ label = "C2H2", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {4,S} +4 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -77,9 +69,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -87,11 +76,11 @@ label = "CH2CO", molecule = """ -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -104,9 +93,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -114,11 +100,11 @@ label = "HCCOH", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -131,9 +117,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -141,11 +124,11 @@ label = "C2H3", molecule = """ -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 H 0 0 {2,S} +2 C 1 0 {1,S} {3,D} +3 C 0 0 {2,D} {4,S} {5,S} +4 H 0 0 {3,S} +5 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -158,9 +141,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -168,12 +148,12 @@ label = "CH2CHO", molecule = """ -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,S} {6,S} -5 H 0 {4,S} -6 O 1 {4,S} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 0 0 {1,D} {5,S} {6,S} +5 H 0 0 {4,S} +6 O 1 2 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -186,9 +166,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -196,12 +173,12 @@ label = "C2H4", molecule = """ -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {5,S} {6,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -214,9 +191,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -224,13 +198,13 @@ label = "CH3CHO", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,D} +6 H 0 0 {5,S} +7 O 0 2 {5,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -243,9 +217,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -253,13 +224,13 @@ label = "C2H5", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 0 0 {1,S} {5,S} {6,S} {7,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} +7 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -272,9 +243,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -282,14 +250,14 @@ label = "C2H6", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -302,9 +270,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -312,10 +277,10 @@ label = "HCCO", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {4,S} +4 O 1 2 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -328,9 +293,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -338,17 +300,17 @@ label = "C3H8", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 C 0 0 {5,S} {9,S} {10,S} {11,S} +9 H 0 0 {8,S} +10 H 0 0 {8,S} +11 H 0 0 {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -361,9 +323,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -371,8 +330,8 @@ label = "CH", molecule = """ -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -385,9 +344,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -395,9 +351,9 @@ label = "CH2(S)", molecule = """ -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -410,9 +366,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -420,9 +373,9 @@ label = "CH2", molecule = """ -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -435,9 +388,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -445,10 +395,10 @@ label = "H2CN", molecule = """ -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 N 1 {3,D} +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 N 1 1 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -461,9 +411,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -471,10 +418,10 @@ label = "CH2O", molecule = """ -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -487,9 +434,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -497,10 +441,10 @@ label = "CH3", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -513,9 +457,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -523,11 +464,11 @@ label = "CH3O", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 1 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 1 2 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -540,9 +481,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -550,11 +488,11 @@ label = "CH2OH", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -567,9 +505,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -577,11 +512,11 @@ label = "CH4", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -594,9 +529,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -604,12 +536,12 @@ label = "CH3OH", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} {6,S} -6 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {1,S} {6,S} +6 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -622,9 +554,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -632,9 +561,9 @@ label = "HCN", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 N 0 1 {2,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -647,9 +576,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -657,10 +583,10 @@ label = "HCNN", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 N 1 {3,S} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 N 0 0 {2,T} {4,S} +4 N 1 2 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -673,9 +599,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -683,10 +606,10 @@ label = "HNCO", molecule = """ -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -699,9 +622,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -709,10 +629,10 @@ label = "HOCN", molecule = """ -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -725,9 +645,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -735,10 +652,10 @@ label = "HCNO", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} {4,S} -4 O 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -751,9 +668,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -761,9 +675,9 @@ label = "HCO", molecule = """ -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 H 0 0 {2,S} +2 C 1 0 {1,S} {3,D} +3 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -776,9 +690,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -786,9 +697,9 @@ label = "NCO", molecule = """ -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 N 0 1 {2,T} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -801,9 +712,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -811,8 +719,8 @@ label = "CO", molecule = """ -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -825,9 +733,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -835,9 +740,9 @@ label = "CO2", molecule = """ -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -850,9 +755,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -860,7 +762,7 @@ label = "H", molecule = """ -1 H 1 +1 H 1 0 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -873,9 +775,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -883,8 +782,8 @@ label = "H2", molecule = """ -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -897,9 +796,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -907,9 +803,9 @@ label = "NH2", molecule = """ -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -922,9 +818,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -932,9 +825,9 @@ label = "H2O", molecule = """ -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -947,9 +840,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -957,10 +847,10 @@ label = "H2O2", molecule = """ -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} +1 H 0 0 {2,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {4,S} +4 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -973,9 +863,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -983,10 +870,10 @@ label = "NH3", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -999,9 +886,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1009,8 +893,8 @@ label = "NH", molecule = """ -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1023,9 +907,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1033,9 +914,9 @@ label = "NNH", molecule = """ -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 1 1 {2,D} +2 N 0 1 {1,D} {3,S} +3 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1048,9 +929,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1058,9 +936,9 @@ label = "HNO", molecule = """ -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 H 0 0 {2,S} +2 N 0 1 {1,S} {3,D} +3 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1073,9 +951,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1083,8 +958,8 @@ label = "OH", molecule = """ -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1097,9 +972,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1107,9 +979,9 @@ label = "HO2", molecule = """ -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +1 H 0 0 {2,S} +2 O 0 2 {1,S} {3,S} +3 O 1 2 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1122,9 +994,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1132,7 +1001,7 @@ label = "N", molecule = """ -1 N 3 +1 N 3Q 1 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1145,9 +1014,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1155,8 +1021,8 @@ label = "N2", molecule = """ -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1169,9 +1035,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1179,9 +1042,9 @@ label = "N2O", molecule = """ -1 N 0 {2,D} -2 N 0 {1,D} {3,D} -3 O 0 {2,D} +1 N 0 2 {2,D} +2 N 0 0 {1,D} {3,D} +3 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1194,9 +1057,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1204,8 +1064,8 @@ label = "NO", molecule = """ -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1218,9 +1078,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1228,9 +1085,9 @@ label = "NO2", molecule = """ -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1243,9 +1100,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1253,7 +1107,7 @@ label = "O", molecule = """ -1 O 2T +1 O 2T 2 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1266,9 +1120,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1276,8 +1127,8 @@ label = "O2", molecule = """ -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1290,9 +1141,6 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) entry( @@ -1300,8 +1148,8 @@ label = "CN", molecule = """ -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 1 {1,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1314,8 +1162,5 @@ u""" """, - history = [ - ("Mon Mar 11 13:27:57 2013","Beat Buesser ","action","""Beat Buesser imported this entry from the old RMG database."""), - ], ) diff --git a/input/thermo/libraries/GRI-Mech3.0.py b/input/thermo/libraries/GRI-Mech3.0.py index 01d464b874..ba610923d7 100644 --- a/input/thermo/libraries/GRI-Mech3.0.py +++ b/input/thermo/libraries/GRI-Mech3.0.py @@ -14,22 +14,20 @@ and carried out at The University of California at Berkeley, Stanford University, The University of Texas at Austin, and SRI International. """ -recommended = True - entry( index = 1, label = "O", molecule = """ -1 O 2T +1 O 2T 2 """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.16827,-0.00327932,6.64306e-06,-6.12807e-09,2.11266e-12,29122.3,2.05193]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[2.56942,-8.59741e-05,4.19485e-08,-1.00178e-11,1.22834e-15,29217.6,4.78434]), + NASAPolynomial(coeffs=[3.16827,-0.00327932,6.64306e-06,-6.12807e-09,2.11266e-12,29122.3,2.05193], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.56942,-8.59741e-05,4.19485e-08,-1.00178e-11,1.22834e-15,29217.6,4.78434], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -38,9 +36,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -48,16 +43,16 @@ label = "O2", molecule = """ -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.78246,-0.00299673,9.8473e-06,-9.6813e-09,3.24373e-12,-1063.94,3.65768]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[3.28254,0.00148309,-7.57967e-07,2.09471e-10,-2.16718e-14,-1088.46,5.45323]), + NASAPolynomial(coeffs=[3.78246,-0.00299673,9.8473e-06,-9.6813e-09,3.24373e-12,-1063.94,3.65768], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.28254,0.00148309,-7.57967e-07,2.09471e-10,-2.16718e-14,-1088.46,5.45323], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -66,9 +61,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -76,15 +68,15 @@ label = "H", molecule = """ -1 H 1 +1 H 1 0 """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.5,7.05333e-13,-1.99592e-15,2.30082e-18,-9.27732e-22,25473.7,-0.446683]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[2.5,-2.30843e-11,1.61562e-14,-4.73515e-18,4.98197e-22,25473.7,-0.446683]), + NASAPolynomial(coeffs=[2.5,7.05333e-13,-1.99592e-15,2.30082e-18,-9.27732e-22,25473.7,-0.446683], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,-2.30843e-11,1.61562e-14,-4.73515e-18,4.98197e-22,25473.7,-0.446683], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -93,9 +85,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -103,16 +92,16 @@ label = "H2", molecule = """ -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.34433,0.00798052,-1.94782e-05,2.01572e-08,-7.37612e-12,-917.935,0.68301]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[3.33728,-4.94025e-05,4.99457e-07,-1.79566e-10,2.00255e-14,-950.159,-3.20502]), + NASAPolynomial(coeffs=[2.34433,0.00798052,-1.94782e-05,2.01572e-08,-7.37612e-12,-917.935,0.68301], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.33728,-4.94025e-05,4.99457e-07,-1.79566e-10,2.00255e-14,-950.159,-3.20502], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -121,9 +110,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -131,16 +117,16 @@ label = "OH", molecule = """ -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.99202,-0.00240132,4.61794e-06,-3.88113e-09,1.36411e-12,3615.08,-0.103925]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[3.09289,0.00054843,1.26505e-07,-8.79462e-11,1.17412e-14,3858.66,4.4767]), + NASAPolynomial(coeffs=[3.99202,-0.00240132,4.61794e-06,-3.88113e-09,1.36411e-12,3615.08,-0.103925], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.09289,0.00054843,1.26505e-07,-8.79462e-11,1.17412e-14,3858.66,4.4767], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -149,9 +135,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -159,17 +142,17 @@ label = "H2O", molecule = """ -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.19864,-0.00203643,6.5204e-06,-5.48797e-09,1.77198e-12,-30293.7,-0.849032]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[3.03399,0.00217692,-1.64073e-07,-9.7042e-11,1.68201e-14,-30004.3,4.96677]), + NASAPolynomial(coeffs=[4.19864,-0.00203643,6.5204e-06,-5.48797e-09,1.77198e-12,-30293.7,-0.849032], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.03399,0.00217692,-1.64073e-07,-9.7042e-11,1.68201e-14,-30004.3,4.96677], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -178,9 +161,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -188,17 +168,17 @@ label = "HO2", molecule = """ -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.3018,-0.00474912,2.11583e-05,-2.42764e-08,9.29225e-12,294.808,3.71666]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[4.01721,0.00223982,-6.33658e-07,1.14246e-10,-1.07909e-14,111.857,3.7851]), + NASAPolynomial(coeffs=[4.3018,-0.00474912,2.11583e-05,-2.42764e-08,9.29225e-12,294.808,3.71666], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.01721,0.00223982,-6.33658e-07,1.14246e-10,-1.07909e-14,111.857,3.7851], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -207,9 +187,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -217,18 +194,18 @@ label = "H2O2", molecule = """ -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.27611,-0.000542822,1.67336e-05,-2.15771e-08,8.62454e-12,-17702.6,3.43505]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[4.165,0.00490832,-1.90139e-06,3.71186e-10,-2.87908e-14,-17861.8,2.91616]), + NASAPolynomial(coeffs=[4.27611,-0.000542822,1.67336e-05,-2.15771e-08,8.62454e-12,-17702.6,3.43505], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.165,0.00490832,-1.90139e-06,3.71186e-10,-2.87908e-14,-17861.8,2.91616], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -237,9 +214,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -247,15 +221,15 @@ label = "C(T)", molecule = """ -1 C 4T +1 C 4T 0 """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.55424,-0.000321538,7.33792e-07,-7.32235e-10,2.66521e-13,85443.9,4.53131]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[2.49267,4.79889e-05,-7.24335e-08,3.74291e-11,-4.87278e-15,85451.3,4.8015]), + NASAPolynomial(coeffs=[2.55424,-0.000321538,7.33792e-07,-7.32235e-10,2.66521e-13,85443.9,4.53131], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.49267,4.79889e-05,-7.24335e-08,3.74291e-11,-4.87278e-15,85451.3,4.8015], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -264,9 +238,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -274,16 +245,16 @@ label = "CH", molecule = """ -1 C 3 {2,S} -2 H 0 {1,S} +1 C 3Q 0 {2,S} +2 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.48982,0.000323836,-1.68899e-06,3.16217e-09,-1.40609e-12,70797.3,2.08401]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[2.87846,0.000970914,1.44446e-07,-1.30688e-10,1.76079e-14,71012.4,5.48498]), + NASAPolynomial(coeffs=[3.48982,0.000323836,-1.68899e-06,3.16217e-09,-1.40609e-12,70797.3,2.08401], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.87846,0.000970914,1.44446e-07,-1.30688e-10,1.76079e-14,71012.4,5.48498], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -292,9 +263,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -302,17 +270,17 @@ label = "CH2", molecule = """ -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.76268,0.000968872,2.7949e-06,-3.85091e-09,1.68742e-12,46004,1.56253]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[2.8741,0.00365639,-1.40895e-06,2.6018e-10,-1.87728e-14,46263.6,6.17119]), + NASAPolynomial(coeffs=[3.76268,0.000968872,2.7949e-06,-3.85091e-09,1.68742e-12,46004,1.56253], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.8741,0.00365639,-1.40895e-06,2.6018e-10,-1.87728e-14,46263.6,6.17119], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -321,9 +289,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -331,17 +296,17 @@ label = "CH2(S)", molecule = """ -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.1986,-0.00236661,8.23296e-06,-6.68816e-09,1.94315e-12,50496.8,-0.769119]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[2.29204,0.00465589,-2.01192e-06,4.17906e-10,-3.39716e-14,50926,8.6265]), + NASAPolynomial(coeffs=[4.1986,-0.00236661,8.23296e-06,-6.68816e-09,1.94315e-12,50496.8,-0.769119], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.29204,0.00465589,-2.01192e-06,4.17906e-10,-3.39716e-14,50926,8.6265], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -350,9 +315,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -360,18 +322,18 @@ label = "CH3", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.67359,0.00201095,5.73022e-06,-6.87117e-09,2.54386e-12,16445,1.60456]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[2.28572,0.0072399,-2.98714e-06,5.95685e-10,-4.67154e-14,16775.6,8.48007]), + NASAPolynomial(coeffs=[3.67359,0.00201095,5.73022e-06,-6.87117e-09,2.54386e-12,16445,1.60456], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.28572,0.0072399,-2.98714e-06,5.95685e-10,-4.67154e-14,16775.6,8.48007], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -380,9 +342,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -390,19 +349,19 @@ label = "CH4", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[5.14988,-0.013671,4.91801e-05,-4.84743e-08,1.66694e-11,-10246.6,-4.6413]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[0.0748515,0.0133909,-5.73286e-06,1.22293e-09,-1.01815e-13,-9468.34,18.4373]), + NASAPolynomial(coeffs=[5.14988,-0.013671,4.91801e-05,-4.84743e-08,1.66694e-11,-10246.6,-4.6413], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[0.0748515,0.0133909,-5.73286e-06,1.22293e-09,-1.01815e-13,-9468.34,18.4373], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -411,9 +370,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -421,16 +377,16 @@ label = "CO", molecule = """ -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.57953,-0.000610354,1.01681e-06,9.07006e-10,-9.04424e-13,-14344.1,3.50841]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[2.71519,0.00206253,-9.98826e-07,2.30053e-10,-2.03648e-14,-14151.9,7.81869]), + NASAPolynomial(coeffs=[3.57953,-0.000610354,1.01681e-06,9.07006e-10,-9.04424e-13,-14344.1,3.50841], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.71519,0.00206253,-9.98826e-07,2.30053e-10,-2.03648e-14,-14151.9,7.81869], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -439,9 +395,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -449,17 +402,17 @@ label = "CO2", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 O 0 2 {2,D} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.35677,0.0089846,-7.12356e-06,2.45919e-09,-1.437e-13,-48372,9.90105]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[3.85746,0.00441437,-2.21481e-06,5.2349e-10,-4.72084e-14,-48759.2,2.27164]), + NASAPolynomial(coeffs=[2.35677,0.0089846,-7.12356e-06,2.45919e-09,-1.437e-13,-48372,9.90105], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.85746,0.00441437,-2.21481e-06,5.2349e-10,-4.72084e-14,-48759.2,2.27164], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -468,9 +421,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -478,17 +428,17 @@ label = "HCO", molecule = """ -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.22119,-0.00324393,1.37799e-05,-1.33144e-08,4.33769e-12,3839.56,3.39437]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[2.77217,0.00495696,-2.48446e-06,5.89162e-10,-5.33509e-14,4011.92,9.79834]), + NASAPolynomial(coeffs=[4.22119,-0.00324393,1.37799e-05,-1.33144e-08,4.33769e-12,3839.56,3.39437], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.77217,0.00495696,-2.48446e-06,5.89162e-10,-5.33509e-14,4011.92,9.79834], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -497,9 +447,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -507,18 +454,18 @@ label = "CH2O", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14309,0.602813]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[1.76069,0.0092,-4.42259e-06,1.00641e-09,-8.83856e-14,-13995.8,13.6563]), + NASAPolynomial(coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14309,0.602813], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.76069,0.0092,-4.42259e-06,1.00641e-09,-8.83856e-14,-13995.8,13.6563], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -527,9 +474,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -537,19 +481,19 @@ label = "CH2OH", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.86389,0.00559672,5.93272e-06,-1.04532e-08,4.36967e-12,-3193.91,5.47302]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[3.69267,0.00864577,-3.75101e-06,7.87235e-10,-6.48554e-14,-3242.51,5.81043]), + NASAPolynomial(coeffs=[3.86389,0.00559672,5.93272e-06,-1.04532e-08,4.36967e-12,-3193.91,5.47302], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.69267,0.00864577,-3.75101e-06,7.87235e-10,-6.48554e-14,-3242.51,5.81043], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -558,9 +502,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -568,19 +509,19 @@ label = "CH3O", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.1062,0.0072166,5.33847e-06,-7.37764e-09,2.07561e-12,978.601,13.1522]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3000,"K"), coeffs=[3.7708,0.0078715,-2.65638e-06,3.94443e-10,-2.11262e-14,127.833,2.92957]), + NASAPolynomial(coeffs=[2.1062,0.0072166,5.33847e-06,-7.37764e-09,2.07561e-12,978.601,13.1522], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.7708,0.0078715,-2.65638e-06,3.94443e-10,-2.11262e-14,127.833,2.92957], Tmin=(1000,'K'), Tmax=(3000,'K')), ], - Tmin = (298,"K"), - Tmax = (3000,"K"), + Tmin = (298,'K'), + Tmax = (3000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -593,10 +534,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -604,20 +541,20 @@ label = "CH3OH", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[5.7154,-0.0152309,6.52441e-05,-7.10807e-08,2.61353e-11,-25642.8,-1.5041]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[1.78971,0.0140938,-6.36501e-06,1.38171e-09,-1.1706e-13,-25374.9,14.5024]), + NASAPolynomial(coeffs=[5.7154,-0.0152309,6.52441e-05,-7.10807e-08,2.61353e-11,-25642.8,-1.5041], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.78971,0.0140938,-6.36501e-06,1.38171e-09,-1.1706e-13,-25374.9,14.5024], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -626,9 +563,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -636,17 +570,17 @@ label = "C2H", molecule = """ -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +1 C 1 0 {2,T} +2 C 0 0 {1,T} {3,S} +3 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.88966,0.01341,-2.8477e-05,2.94791e-08,-1.09332e-11,66839.4,6.22296]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[3.16781,0.00475222,-1.83787e-06,3.0419e-10,-1.77233e-14,67121.1,6.63589]), + NASAPolynomial(coeffs=[2.88966,0.01341,-2.8477e-05,2.94791e-08,-1.09332e-11,66839.4,6.22296], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.16781,0.00475222,-1.83787e-06,3.0419e-10,-1.77233e-14,67121.1,6.63589], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -655,9 +589,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -665,18 +596,18 @@ label = "C2H2", molecule = """ -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[0.808681,0.0233616,-3.55172e-05,2.80152e-08,-8.50073e-12,26429,13.9397]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[4.14757,0.00596167,-2.37295e-06,4.67412e-10,-3.61235e-14,25936,-1.23028]), + NASAPolynomial(coeffs=[0.808681,0.0233616,-3.55172e-05,2.80152e-08,-8.50073e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.14757,0.00596167,-2.37295e-06,4.67412e-10,-3.61235e-14,25936,-1.23028], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -685,9 +616,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -695,19 +623,19 @@ label = "C2H3", molecule = """ -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 1 0 {2,D} {3,S} +2 C 0 0 {1,D} {4,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +5 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.21247,0.00151479,2.59209e-05,-3.57658e-08,1.47151e-11,34859.8,8.51054]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[3.01672,0.0103302,-4.68082e-06,1.01763e-09,-8.62607e-14,34612.9,7.78732]), + NASAPolynomial(coeffs=[3.21247,0.00151479,2.59209e-05,-3.57658e-08,1.47151e-11,34859.8,8.51054], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.01672,0.0103302,-4.68082e-06,1.01763e-09,-8.62607e-14,34612.9,7.78732], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -716,9 +644,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -726,20 +651,20 @@ label = "C2H4", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.9592,-0.00757052,5.7099e-05,-6.91589e-08,2.69884e-11,5089.78,4.09733]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[2.03611,0.0146454,-6.71078e-06,1.47223e-09,-1.25706e-13,4939.89,10.3054]), + NASAPolynomial(coeffs=[3.9592,-0.00757052,5.7099e-05,-6.91589e-08,2.69884e-11,5089.78,4.09733], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.03611,0.0146454,-6.71078e-06,1.47223e-09,-1.25706e-13,4939.89,10.3054], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -748,9 +673,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -758,21 +680,21 @@ label = "C2H5", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.30647,-0.00418659,4.97143e-05,-5.99127e-08,2.30509e-11,12841.6,4.70721]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[1.95466,0.0173973,-7.98207e-06,1.75218e-09,-1.49642e-13,12857.5,13.4624]), + NASAPolynomial(coeffs=[4.30647,-0.00418659,4.97143e-05,-5.99127e-08,2.30509e-11,12841.6,4.70721], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.95466,0.0173973,-7.98207e-06,1.75218e-09,-1.49642e-13,12857.5,13.4624], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -781,9 +703,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -791,22 +710,22 @@ label = "C2H6", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.29142,-0.00550154,5.99438e-05,-7.08466e-08,2.68686e-11,-11522.2,2.66682]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[1.07188,0.0216853,-1.00256e-05,2.21412e-09,-1.90003e-13,-11426.4,15.1156]), + NASAPolynomial(coeffs=[4.29142,-0.00550154,5.99438e-05,-7.08466e-08,2.68686e-11,-11522.2,2.66682], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.07188,0.0216853,-1.00256e-05,2.21412e-09,-1.90003e-13,-11426.4,15.1156], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -815,9 +734,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -825,19 +741,19 @@ label = "CH2CO", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.13584,0.0181189,-1.73947e-05,9.34398e-09,-2.01458e-12,-7042.92,12.2156]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(3500,"K"), coeffs=[4.5113,0.0090036,-4.1694e-06,9.23346e-10,-7.94838e-14,-7551.05,0.632247]), + NASAPolynomial(coeffs=[2.13584,0.0181189,-1.73947e-05,9.34398e-09,-2.01458e-12,-7042.92,12.2156], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.5113,0.0090036,-4.1694e-06,9.23346e-10,-7.94838e-14,-7551.05,0.632247], Tmin=(1000,'K'), Tmax=(3500,'K')), ], - Tmin = (200,"K"), - Tmax = (3500,"K"), + Tmin = (200,'K'), + Tmax = (3500,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -846,9 +762,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -856,18 +769,18 @@ label = "HCCO", molecule = """ -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.25172,0.017655,-2.37291e-05,1.72758e-08,-5.06648e-12,20059.4,12.4904]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(4000,"K"), coeffs=[5.62821,0.00408534,-1.59345e-06,2.86261e-10,-1.94078e-14,19327.2,-3.93026]), + NASAPolynomial(coeffs=[2.25172,0.017655,-2.37291e-05,1.72758e-08,-5.06648e-12,20059.4,12.4904], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.62821,0.00408534,-1.59345e-06,2.86261e-10,-1.94078e-14,19327.2,-3.93026], Tmin=(1000,'K'), Tmax=(4000,'K')), ], - Tmin = (298,"K"), - Tmax = (4000,"K"), + Tmin = (298,'K'), + Tmax = (4000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -880,10 +793,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -891,19 +800,19 @@ label = "HCCOH", molecule = """ -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 0 {2,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[1.24237,0.0310722,-5.08669e-05,4.31371e-08,-1.40146e-11,8031.61,13.8743]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[5.92383,0.00679236,-2.56586e-06,4.49878e-10,-2.99401e-14,7264.63,-7.60177]), + NASAPolynomial(coeffs=[1.24237,0.0310722,-5.08669e-05,4.31371e-08,-1.40146e-11,8031.61,13.8743], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.92383,0.00679236,-2.56586e-06,4.49878e-10,-2.99401e-14,7264.63,-7.60177], Tmin=(1000,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -916,10 +825,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -927,18 +832,18 @@ label = "H2CN", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 N 1 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.85166,0.00569523,1.07114e-06,-1.62261e-09,-2.35111e-13,28637.8,8.99275]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(4000,"K"), coeffs=[5.2097,0.00296929,-2.85559e-07,-1.63555e-10,3.04326e-14,27677.1,-4.44448]), + NASAPolynomial(coeffs=[2.85166,0.00569523,1.07114e-06,-1.62261e-09,-2.35111e-13,28637.8,8.99275], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.2097,0.00296929,-2.85559e-07,-1.63555e-10,3.04326e-14,27677.1,-4.44448], Tmin=(1000,'K'), Tmax=(4000,'K')), ], - Tmin = (298,"K"), - Tmax = (4000,"K"), + Tmin = (298,'K'), + Tmax = (4000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -951,10 +856,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -962,17 +863,17 @@ label = "HCN", molecule = """ -1 C 0 {2,T} {3,S} -2 N 0 {1,T} -3 H 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.25899,0.0100512,-1.33518e-05,1.00923e-08,-3.0089e-12,14712.6,8.91644]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[3.80224,0.00314642,-1.06322e-06,1.66198e-10,-9.79976e-15,14407.3,1.57546]), + NASAPolynomial(coeffs=[2.25899,0.0100512,-1.33518e-05,1.00923e-08,-3.0089e-12,14712.6,8.91644], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.80224,0.00314642,-1.06322e-06,1.66198e-10,-9.79976e-15,14407.3,1.57546], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -981,9 +882,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -991,17 +889,17 @@ label = "HNO", molecule = """ -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.53349,-0.00566962,1.84732e-05,-1.71371e-08,5.54546e-12,11548.3,1.74984]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[2.97925,0.00349441,-7.85498e-07,5.74796e-11,-1.93359e-16,11750.6,8.60637]), + NASAPolynomial(coeffs=[4.53349,-0.00566962,1.84732e-05,-1.71371e-08,5.54546e-12,11548.3,1.74984], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.97925,0.00349441,-7.85498e-07,5.74796e-11,-1.93359e-16,11750.6,8.60637], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1010,9 +908,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1020,15 +915,15 @@ label = "N", molecule = """ -1 N 3 +1 N 3Q 1 """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.5,0,0,0,0,56104.6,4.19391]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[2.41594,0.000174891,-1.19024e-07,3.02262e-11,-2.0361e-15,56133.8,4.64961]), + NASAPolynomial(coeffs=[2.5,0,0,0,0,56104.6,4.19391], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.41594,0.000174891,-1.19024e-07,3.02262e-11,-2.0361e-15,56133.8,4.64961], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1037,9 +932,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1047,17 +939,17 @@ label = "NNH", molecule = """ -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 H 0 {2,S} +1 N 1 1 {2,D} +2 N 0 1 {1,D} {3,S} +3 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.34469,-0.00484971,2.00595e-05,-2.17265e-08,7.94695e-12,28792,2.97794]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[3.76675,0.00289151,-1.04166e-06,1.68426e-10,-1.00919e-14,28650.7,4.47051]), + NASAPolynomial(coeffs=[4.34469,-0.00484971,2.00595e-05,-2.17265e-08,7.94695e-12,28792,2.97794], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.76675,0.00289151,-1.04166e-06,1.68426e-10,-1.00919e-14,28650.7,4.47051], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1066,9 +958,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1076,17 +965,17 @@ label = "N2O", molecule = """ -1 N 1 {2,D} -2 N 0 {1,D} {3,S} -3 O 1 {2,S} +1 N 1 1 {2,D} +2 N 0 1 {1,D} {3,S} +3 O 1 2 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.25715,0.0113047,-1.36713e-05,9.68198e-09,-2.93072e-12,8741.77,10.758]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[4.82307,0.00262703,-9.58509e-07,1.60007e-10,-9.77523e-15,8073.4,-2.20172]), + NASAPolynomial(coeffs=[2.25715,0.0113047,-1.36713e-05,9.68198e-09,-2.93072e-12,8741.77,10.758], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.82307,0.00262703,-9.58509e-07,1.60007e-10,-9.77523e-15,8073.4,-2.20172], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1095,9 +984,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1105,16 +991,16 @@ label = "NH", molecule = """ -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.49291,0.000311792,-1.48905e-06,2.48164e-09,-1.0357e-12,41880.6,1.84833]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[2.78369,0.00132984,-4.2478e-07,7.83485e-11,-5.50445e-15,42120.8,5.74078]), + NASAPolynomial(coeffs=[3.49291,0.000311792,-1.48905e-06,2.48164e-09,-1.0357e-12,41880.6,1.84833], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.78369,0.00132984,-4.2478e-07,7.83485e-11,-5.50445e-15,42120.8,5.74078], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1123,9 +1009,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1133,17 +1016,17 @@ label = "NH2", molecule = """ -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.204,-0.00210614,7.10683e-06,-5.61152e-09,1.64407e-12,21885.9,-0.141842]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[2.83474,0.00320731,-9.33908e-07,1.3703e-10,-7.92061e-15,22172,6.52042]), + NASAPolynomial(coeffs=[4.204,-0.00210614,7.10683e-06,-5.61152e-09,1.64407e-12,21885.9,-0.141842], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.83474,0.00320731,-9.33908e-07,1.3703e-10,-7.92061e-15,22172,6.52042], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1152,9 +1035,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1162,18 +1042,18 @@ label = "NH3", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.28603,-0.00466052,2.17185e-05,-2.28089e-08,8.2638e-12,-6741.73,-0.625373]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[2.63445,0.00566626,-1.72787e-06,2.38672e-10,-1.25788e-14,-6544.7,6.56629]), + NASAPolynomial(coeffs=[4.28603,-0.00466052,2.17185e-05,-2.28089e-08,8.2638e-12,-6741.73,-0.625373], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.63445,0.00566626,-1.72787e-06,2.38672e-10,-1.25788e-14,-6544.7,6.56629], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1182,9 +1062,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1192,16 +1069,16 @@ label = "NO", molecule = """ -1 N 1 {2,D} -2 O 0 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.21848,-0.00463898,1.1041e-05,-9.33614e-09,2.80358e-12,9844.62,2.28085]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[3.26061,0.0011911,-4.2917e-07,6.94577e-11,-4.03361e-15,9920.97,6.3693]), + NASAPolynomial(coeffs=[4.21848,-0.00463898,1.1041e-05,-9.33614e-09,2.80358e-12,9844.62,2.28085], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.26061,0.0011911,-4.2917e-07,6.94577e-11,-4.03361e-15,9920.97,6.3693], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1210,9 +1087,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1220,17 +1094,17 @@ label = "NO2", molecule = """ -1 N 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 N 0 1 {2,D} {3,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.94403,-0.00158543,1.66578e-05,-2.04754e-08,7.83506e-12,2896.62,6.31199]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[4.88475,0.0021724,-8.28069e-07,1.57475e-10,-1.05109e-14,2316.5,-0.117417]), + NASAPolynomial(coeffs=[3.94403,-0.00158543,1.66578e-05,-2.04754e-08,7.83506e-12,2896.62,6.31199], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.88475,0.0021724,-8.28069e-07,1.57475e-10,-1.05109e-14,2316.5,-0.117417], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1239,9 +1113,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1249,18 +1120,18 @@ label = "HCNO", molecule = """ -1 C 1 {2,D} {4,S} -2 N 0 {1,D} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 N 0 1 {1,D} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1382,"K"), coeffs=[2.64728,0.0127505,-1.04794e-05,4.41433e-09,-7.57521e-13,19299,10.7333]), - NASAPolynomial(Tmin=(1382,"K"), Tmax=(5000,"K"), coeffs=[6.5986,0.00302779,-1.07704e-06,1.71667e-10,-1.01439e-14,17966.1,-10.3307]), + NASAPolynomial(coeffs=[2.64728,0.0127505,-1.04794e-05,4.41433e-09,-7.57521e-13,19299,10.7333], Tmin=(298,'K'), Tmax=(1382,'K')), + NASAPolynomial(coeffs=[6.5986,0.00302779,-1.07704e-06,1.71667e-10,-1.01439e-14,17966.1,-10.3307], Tmin=(1382,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1273,10 +1144,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -1284,18 +1151,18 @@ label = "HOCN", molecule = """ -1 O 0 {2,S} {4,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} -4 H 0 {1,S} +1 O 0 2 {2,S} {4,S} +2 C 0 0 {1,S} {3,T} +3 N 0 1 {2,T} +4 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1368,"K"), coeffs=[3.78605,0.00688668,-3.21488e-06,5.17196e-10,1.19361e-14,-2826.98,5.63292]), - NASAPolynomial(Tmin=(1368,"K"), Tmax=(5000,"K"), coeffs=[5.89785,0.00316789,-1.11801e-06,1.77243e-10,-1.04339e-14,-3706.53,-6.18168]), + NASAPolynomial(coeffs=[3.78605,0.00688668,-3.21488e-06,5.17196e-10,1.19361e-14,-2826.98,5.63292], Tmin=(298,'K'), Tmax=(1368,'K')), + NASAPolynomial(coeffs=[5.89785,0.00316789,-1.11801e-06,1.77243e-10,-1.04339e-14,-3706.53,-6.18168], Tmin=(1368,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1308,10 +1175,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -1319,18 +1182,18 @@ label = "HNCO", molecule = """ -1 N 0 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 N 0 1 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1478,"K"), coeffs=[3.63096,0.00730282,-2.2805e-06,-6.61271e-10,3.62236e-13,-15587.4,6.19458]), - NASAPolynomial(Tmin=(1478,"K"), Tmax=(5000,"K"), coeffs=[6.22395,0.00317864,-1.09379e-06,1.70735e-10,-9.95022e-15,-16659.9,-8.38225]), + NASAPolynomial(coeffs=[3.63096,0.00730282,-2.2805e-06,-6.61271e-10,3.62236e-13,-15587.4,6.19458], Tmin=(298,'K'), Tmax=(1478,'K')), + NASAPolynomial(coeffs=[6.22395,0.00317864,-1.09379e-06,1.70735e-10,-9.95022e-15,-16659.9,-8.38225], Tmin=(1478,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1343,10 +1206,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -1354,17 +1213,17 @@ label = "NCO", molecule = """ -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 N 1 1 {2,D} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.82693,0.00880517,-8.38661e-06,4.8017e-09,-1.33136e-12,14682.5,9.55046]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[5.15218,0.00230518,-8.80332e-07,1.47891e-10,-9.0978e-15,14004.1,-2.54427]), + NASAPolynomial(coeffs=[2.82693,0.00880517,-8.38661e-06,4.8017e-09,-1.33136e-12,14682.5,9.55046], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.15218,0.00230518,-8.80332e-07,1.47891e-10,-9.0978e-15,14004.1,-2.54427], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1373,9 +1232,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1383,16 +1239,16 @@ label = "CN", molecule = """ -1 N 0 {2,T} -2 C 1 {1,T} +1 N 0 1 {2,T} +2 C 1 0 {1,T} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.61294,-0.000955513,2.1443e-06,-3.15163e-10,-4.64304e-13,51708.3,3.9805]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[3.74598,4.34508e-05,2.9706e-07,-6.86518e-11,4.41342e-15,51536.2,2.78676]), + NASAPolynomial(coeffs=[3.61294,-0.000955513,2.1443e-06,-3.15163e-10,-4.64304e-13,51708.3,3.9805], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.74598,4.34508e-05,2.9706e-07,-6.86518e-11,4.41342e-15,51536.2,2.78676], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1401,9 +1257,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1411,18 +1264,18 @@ label = "HCNN", molecule = """ -1 C 2S {2,S} {4,S} -2 N 0 {1,S} {3,D} -3 N 1 {2,D} -4 H 0 {1,S} +1 C 2S 0 {2,S} {4,S} +2 N 0 1 {1,S} {3,D} +3 N 1 1 {2,D} +4 H 0 0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.52432,0.0159606,-1.88164e-05,1.21255e-08,-3.23574e-12,54262,11.6759]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[5.89464,0.0039896,-1.59824e-06,2.92494e-10,-2.00947e-14,53452.9,-5.10305]), + NASAPolynomial(coeffs=[2.52432,0.0159606,-1.88164e-05,1.21255e-08,-3.23574e-12,54262,11.6759], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.89464,0.0039896,-1.59824e-06,2.92494e-10,-2.00947e-14,53452.9,-5.10305], Tmin=(1000,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1435,10 +1288,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -1446,16 +1295,16 @@ label = "N2", molecule = """ -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[3.29868,0.00140824,-3.96322e-06,5.64152e-09,-2.44485e-12,-1020.9,3.95037]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[2.92664,0.00148798,-5.68476e-07,1.0097e-10,-6.75335e-15,-922.798,5.98053]), + NASAPolynomial(coeffs=[3.29868,0.00140824,-3.96322e-06,5.64152e-09,-2.44485e-12,-1020.9,3.95037], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.92664,0.00148798,-5.68476e-07,1.0097e-10,-6.75335e-15,-922.798,5.98053], Tmin=(1000,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1468,10 +1317,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -1479,15 +1324,15 @@ label = "Ar", molecule = """ -1 Ar 0 +1 Ar 0 4 """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366]), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.366], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.366], Tmin=(1000,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1500,10 +1345,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -1511,25 +1352,25 @@ label = "C3H8", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {9,S} {10,S} {11,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[0.933554,0.0264246,6.10597e-06,-2.19775e-08,9.51493e-12,-13958.5,19.2017]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[7.53414,0.0188722,-6.27185e-06,9.14756e-10,-4.78381e-14,-16467.5,-17.8923]), + NASAPolynomial(coeffs=[0.933554,0.0264246,6.10597e-06,-2.19775e-08,9.51493e-12,-13958.5,19.2017], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.53414,0.0188722,-6.27185e-06,9.14756e-10,-4.78381e-14,-16467.5,-17.8923], Tmin=(1000,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1542,10 +1383,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -1553,24 +1390,24 @@ label = "C3H7", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 C 0 0 {2,S} {8,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[1.05155,0.025992,2.38005e-06,-1.96096e-08,9.37325e-12,10631.9,21.1226]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[7.7027,0.0160442,-5.28332e-06,7.62986e-10,-3.93923e-14,8298.43,-15.4802]), + NASAPolynomial(coeffs=[1.05155,0.025992,2.38005e-06,-1.96096e-08,9.37325e-12,10631.9,21.1226], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.7027,0.0160442,-5.28332e-06,7.62986e-10,-3.93923e-14,8298.43,-15.4802], Tmin=(1000,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1583,10 +1420,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -1594,21 +1427,21 @@ label = "CH3CHO", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079]), + NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1617,9 +1450,6 @@ u""" """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -1627,20 +1457,20 @@ label = "CH2CHO", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[3.40906,0.0107386,1.89149e-06,-7.15858e-09,2.86738e-12,1521.48,9.55829]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[5.97567,0.00813059,-2.74362e-06,4.0703e-10,-2.17602e-14,490.322,-5.04525]), + NASAPolynomial(coeffs=[3.40906,0.0107386,1.89149e-06,-7.15858e-09,2.86738e-12,1521.48,9.55829], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.97567,0.00813059,-2.74362e-06,4.0703e-10,-2.17602e-14,490.322,-5.04525], Tmin=(1000,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -1653,9 +1483,5 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) diff --git a/input/thermo/libraries/KlippensteinH2O2.py b/input/thermo/libraries/KlippensteinH2O2.py index e79a1c0e80..f221a36af8 100644 --- a/input/thermo/libraries/KlippensteinH2O2.py +++ b/input/thermo/libraries/KlippensteinH2O2.py @@ -6,14 +6,12 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "H", molecule = """ -1 H 1 +1 H 1 0 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -26,9 +24,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -36,8 +31,8 @@ label = "H2", molecule = """ -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -50,9 +45,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60,7 +52,7 @@ label = "O", molecule = """ -1 O 2T +1 O 2T 2 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -73,9 +65,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -83,8 +72,8 @@ label = "OH", molecule = """ -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -97,9 +86,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -107,9 +93,9 @@ label = "H2O", molecule = """ -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -122,9 +108,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -132,8 +115,8 @@ label = "O2", molecule = """ -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -146,9 +129,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -156,9 +136,9 @@ label = "HO2", molecule = """ -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -171,9 +151,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -181,10 +158,10 @@ label = "H2O2", molecule = """ -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -197,9 +174,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -207,8 +181,8 @@ label = "CO", molecule = """ -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -221,9 +195,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -231,9 +202,9 @@ label = "CO2", molecule = """ -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -246,8 +217,5 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/thermo/libraries/NISTThermoLibrary.py b/input/thermo/libraries/NISTThermoLibrary.py index d34da8822b..39b3c72905 100644 --- a/input/thermo/libraries/NISTThermoLibrary.py +++ b/input/thermo/libraries/NISTThermoLibrary.py @@ -6,8 +6,6 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "NO2", @@ -19,7 +17,7 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.85,9.60,10.33,10.95,11.88,12.47,12.85],'cal/(mol*K)'), + Cpdata = ([8.85,9.6,10.33,10.95,11.88,12.47,12.85],'cal/(mol*K)'), H298 = (7.911,'kcal/mol'), S298 = (57.371,'cal/(mol*K)'), ), @@ -28,9 +26,6 @@ u""" """, - history = [ - (""), - ], ) entry( @@ -38,7 +33,7 @@ label = "O", molecule = """ -1 O 2T +1 O 2T 2 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -51,9 +46,6 @@ u""" """, - history = [ - (""), - ], ) entry( @@ -61,7 +53,7 @@ label = "C(T)", molecule = """ -1 C 4T +1 C 4T 0 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -74,9 +66,6 @@ u""" """, - history = [ - (""), - ], ) entry( @@ -91,7 +80,7 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([8.34,8.95,9.48,9.96,10.76,11.39,12.45],'cal/(mol*K)'), - H298 = (0.500,'kcal/mol'), + H298 = (0.5,'kcal/mol'), S298 = (54.754,'cal/(mol*K)'), ), shortDesc = u"""""", @@ -99,9 +88,6 @@ u""" """, - history = [ - (""), - ], ) entry( @@ -116,7 +102,7 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([8.03,8.22,8.49,8.81,9.49,10.18,11.56],'cal/(mol*K)'), - H298 = (45.500,'kcal/mol'), + H298 = (45.5,'kcal/mol'), S298 = (46.537,'cal/(mol*K)'), ), shortDesc = u"""""", @@ -124,9 +110,6 @@ u""" """, - history = [ - (""), - ], ) entry( @@ -134,14 +117,14 @@ label = "NH3", molecule = """ - 1 H 0 0 {3,S} - 2 H 0 0 {3,S} - 3 N 0 1 {1,S} {2,S} {4,S} - 4 H 0 0 {3,S} +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 N 0 1 {1,S} {2,S} {4,S} +4 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.53,9.26,10.05,10.82,12.25,13.50,15.91],'cal/(mol*K)'), + Cpdata = ([8.53,9.26,10.05,10.82,12.25,13.5,15.91],'cal/(mol*K)'), H298 = (-10.98,'kcal/mol'), S298 = (46.07,'cal/(mol*K)'), ), @@ -150,9 +133,6 @@ u""" """, - history = [ - (""), - ], ) entry( @@ -160,8 +140,8 @@ label = "NO", molecule = """ - 1 N 1 1 {2,D} - 2 O 0 2 {1,D} +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -174,9 +154,6 @@ u""" """, - history = [ - (""), - ], ) entry( @@ -184,14 +161,14 @@ label = "HNO", molecule = """ - 1 H 0 0 {2,S} - 2 N 0 1 {1,S} {3,D} - 3 O 0 2 {2,D} +1 H 0 0 {2,S} +2 N 0 1 {1,S} {3,D} +3 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([8.29,8.79,9.34,9.87,10.77,12.52],'cal/(mol*K)'), - H298 = (23.80,'kcal/mol'), + H298 = (23.8,'kcal/mol'), S298 = (52.753,'cal/(mol*K)'), ), shortDesc = u"""""", @@ -199,9 +176,6 @@ u""" """, - history = [ - (""), - ], ) entry( @@ -209,24 +183,21 @@ label = "HONO", molecule = """ - 1 H 0 0 {2,S} - 2 O 0 2 {1,S} {3,S} - 3 N 0 1 {2,S} {4,D} - 4 O 0 2 {3,D} +1 H 0 0 {2,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {4,D} +4 O 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.87,12.28,13.40,14.31,15.65,16.54,17.93],'cal/(mol*K)'), + Cpdata = ([10.87,12.28,13.4,14.31,15.65,16.54,17.93],'cal/(mol*K)'), H298 = (-18.34,'kcal/mol'), - S298 = (59.610,'cal/(mol*K)'), + S298 = (59.61,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" """, - history = [ - (""), - ], ) diff --git a/input/thermo/libraries/SulfurLibrary.py b/input/thermo/libraries/SulfurLibrary.py index 668a6e8d18..e03e849766 100644 --- a/input/thermo/libraries/SulfurLibrary.py +++ b/input/thermo/libraries/SulfurLibrary.py @@ -6,16 +6,14 @@ longDesc = u""" """ -recommended = False - entry( index = 1, label = "CS2", molecule = """ -1 C 0 {2,D} {3,D} -2 S 0 {1,D} -3 S 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 S 0 2 {1,D} +3 S 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -28,9 +26,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -38,11 +33,11 @@ label = "CH2CS", molecule = """ -1 C 0 {2,D} {3,D} -2 C 0 {1,D} {4,S} {5,S} -3 S 0 {1,D} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 S 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -55,9 +50,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -65,9 +57,9 @@ label = "H2S", molecule = """ -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -80,9 +72,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -90,10 +79,10 @@ label = "H2S2", molecule = """ -1 S 0 {2,S} {3,S} -2 S 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 S 0 2 {2,S} {3,S} +2 S 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -106,9 +95,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -116,11 +102,11 @@ label = "H2S3", molecule = """ -1 S 0 {2,S} {3,S} -2 S 0 {1,S} {4,S} -3 S 0 {1,S} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 S 0 2 {2,S} {3,S} +2 S 0 2 {1,S} {4,S} +3 S 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -133,9 +119,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -143,12 +126,12 @@ label = "CH3SH", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 S 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -161,9 +144,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -171,15 +151,15 @@ label = "CH3SCH3", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -192,9 +172,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -202,17 +179,17 @@ label = "C2H3SC2H3", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {9,S} -5 C 0 {4,D} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,D} {5,S} {6,S} +2 C 0 0 {4,D} {5,S} {7,S} +3 C 0 0 {1,D} {8,S} {9,S} +4 C 0 0 {2,D} {10,S} {11,S} +5 S 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -225,9 +202,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -235,15 +209,15 @@ label = "C2H3SC2H", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {5,S} +1 C 0 0 {2,D} {3,S} {6,S} +2 C 0 0 {1,D} {7,S} {8,S} +3 S 0 2 {1,S} {4,S} +4 C 0 0 {3,S} {5,T} +5 C 0 0 {4,T} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -256,9 +230,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -266,13 +237,13 @@ label = "C2H3SH", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 S 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 S 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -285,9 +256,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -295,16 +263,16 @@ label = "CH3SC2H3", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {4,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,D} {4,S} {8,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 S 0 2 {1,S} {2,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -317,9 +285,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -327,14 +292,14 @@ label = "CH3SC2H", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 S 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -347,9 +312,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -357,11 +319,11 @@ label = "HCSSH", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 S 0 {1,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 S 0 2 {1,S} {5,S} +4 H 0 0 {1,S} +5 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -374,9 +336,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -384,14 +343,14 @@ label = "HCSSCH3", molecule = """ -1 C 0 {2,D} {3,S} {5,S} -2 S 0 {1,D} -3 S 0 {1,S} {4,S} -4 C 0 {3,S} {6,S} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {4,S} -7 H 0 {4,S} -8 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,D} {8,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 S 0 2 {2,D} +8 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -404,9 +363,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -414,15 +370,15 @@ label = "HCSSC2H3", molecule = """ -1 C 0 {2,D} {3,S} {6,S} -2 S 0 {1,D} -3 S 0 {1,S} {4,S} -4 C 0 {3,S} {5,D} {7,S} -5 C 0 {4,D} {8,S} {9,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {5,S} -9 H 0 {5,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {4,S} {8,D} {9,S} +4 S 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 S 0 2 {3,D} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -435,9 +391,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -445,13 +398,13 @@ label = "HCSSC2H", molecule = """ -1 C 0 {2,D} {3,S} {6,S} -2 S 0 {1,D} -3 S 0 {1,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {7,S} -6 H 0 {1,S} -7 H 0 {5,S} +1 C 0 0 {2,D} {3,S} {6,S} +2 S 0 2 {1,D} +3 S 0 2 {1,S} {4,S} +4 C 0 0 {3,S} {5,T} +5 C 0 0 {4,T} {7,S} +6 H 0 0 {1,S} +7 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -464,9 +417,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -474,13 +424,13 @@ label = "HCSSCSH", molecule = """ -1 C 0 {2,D} {3,S} {6,S} -2 S 0 {1,D} -3 S 0 {1,S} {4,S} -4 C 0 {3,S} {5,D} {7,S} -5 S 0 {4,D} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {6,S} +2 S 0 2 {1,D} +3 S 0 2 {1,S} {4,S} +4 C 0 0 {3,S} {5,D} {7,S} +5 S 0 2 {4,D} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -493,9 +443,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -503,12 +450,12 @@ label = "HCSSSH", molecule = """ -1 C 0 {2,D} {3,S} {5,S} -2 S 0 {1,D} -3 S 0 {1,S} {4,S} -4 S 0 {3,S} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 S 0 2 {1,D} +3 S 0 2 {1,S} {4,S} +4 S 0 2 {3,S} {6,S} +5 H 0 0 {1,S} +6 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -521,9 +468,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -531,15 +475,15 @@ label = "C2H5SH", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 S 0 {2,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 S 0 2 {1,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -552,9 +496,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -562,16 +503,16 @@ label = "allylthiol", molecule = """ -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 S 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -584,9 +525,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -594,14 +532,14 @@ label = "prop2yne1thiol", molecule = """ -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,T} +3 S 0 2 {1,S} {7,S} +4 C 0 0 {2,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -614,9 +552,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -624,13 +559,13 @@ label = "SHCH2SH", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 S 0 {1,S} {6,S} -3 S 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {6,S} +3 S 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -643,9 +578,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -653,14 +585,14 @@ label = "HCSCH2SH", molecule = """ -1 C 0 {2,D} {3,S} {5,S} -2 S 0 {1,D} -3 C 0 {1,S} {4,S} {6,S} {7,S} -4 S 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 S 0 2 {1,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 S 0 2 {2,D} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -673,9 +605,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -683,18 +612,18 @@ label = "propane2thiol", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 S 0 {1,S} {12,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 S 0 2 {1,S} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -707,9 +636,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -717,19 +643,19 @@ label = "but1ene3thiol", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 S 0 {3,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,D} {10,S} +4 C 0 0 {3,D} {11,S} {12,S} +5 S 0 2 {1,S} {13,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -742,9 +668,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -752,17 +675,17 @@ label = "but1yne3thiol", molecule = """ -1 C 0 {2,T} {6,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,S} {5,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 S 0 {3,S} {11,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {5,T} +4 S 0 2 {1,S} {10,S} +5 C 0 0 {3,T} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -775,9 +698,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -785,16 +705,16 @@ label = "ethane11dithiol", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 S 0 {1,S} {9,S} -4 S 0 {1,S} {10,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 S 0 2 {1,S} {9,S} +4 S 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -807,9 +727,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -817,17 +734,17 @@ label = "HCSCHCH3SH", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 S 0 {1,S} {10,S} -4 C 0 {1,S} {5,D} {11,S} -5 S 0 {4,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 S 0 2 {1,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 S 0 2 {3,D} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -840,9 +757,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -850,21 +764,21 @@ label = "t_butanethiol", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 S 0 {1,S} {15,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 S 0 2 {1,S} {15,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -877,9 +791,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -887,13 +798,13 @@ label = "CH3CHS", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 C 0 {1,S} {5,S} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 S 0 2 {2,D} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -906,9 +817,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -916,16 +824,16 @@ label = "HCSC2H5", molecule = """ -1 C 0 {2,D} {3,S} {5,S} -2 S 0 {1,D} -3 C 0 {1,S} {4,S} {6,S} {7,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,D} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 S 0 2 {3,D} +10 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -938,9 +846,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -948,19 +853,19 @@ label = "propanethial2methyl", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {5,D} {13,S} -5 S 0 {4,D} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,D} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 S 0 2 {4,D} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -973,9 +878,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -983,22 +885,22 @@ label = "propanethial22dimethyl", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 C 0 {1,S} {6,D} {16,S} -6 S 0 {5,D} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 C 0 0 {1,S} {15,D} {16,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 S 0 2 {5,D} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1011,9 +913,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1021,16 +920,16 @@ label = "propene2thiol", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 C 0 {1,S} {7,S} {8,S} {9,S} -4 S 0 {1,S} {10,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 S 0 2 {2,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1043,9 +942,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1053,14 +949,14 @@ label = "propenethial", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 S 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 C 0 0 {1,S} {5,D} {8,S} +4 H 0 0 {1,S} +5 S 0 2 {3,D} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1073,9 +969,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1083,12 +976,12 @@ label = "propynethial", molecule = """ -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {6,S} -4 S 0 {3,D} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 0 0 {2,T} {5,S} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,D} {6,S} +4 S 0 2 {3,D} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1101,9 +994,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1111,12 +1001,12 @@ label = "ethanedithial", molecule = """ -1 S 0 {2,D} -2 C 0 {1,D} {3,S} {5,S} -3 C 0 {2,S} {4,D} {6,S} -4 S 0 {3,D} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 S 0 2 {1,D} +4 S 0 2 {2,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1129,9 +1019,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1139,16 +1026,16 @@ label = "propane2thione", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 C 0 {1,S} {5,S} {6,S} {7,S} -4 C 0 {1,S} {8,S} {9,S} {10,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {2,S} {10,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 S 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1161,9 +1048,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1171,17 +1055,17 @@ label = "but3ene2thione", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 S 0 {2,D} -4 C 0 {2,S} {5,D} {9,S} -5 C 0 {4,D} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {10,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 S 0 2 {2,D} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1194,9 +1078,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1204,15 +1085,15 @@ label = "but3yne2thione", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 S 0 {2,D} -4 C 0 {2,S} {5,T} -5 C 0 {4,T} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,D} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 S 0 2 {2,D} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1225,9 +1106,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1235,15 +1113,15 @@ label = "HCSCSCH3", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {5,D} {9,S} -4 S 0 {2,D} -5 S 0 {3,D} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 C 0 0 {2,S} {8,D} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 S 0 2 {2,D} +8 S 0 2 {3,D} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1256,9 +1134,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1266,13 +1141,13 @@ label = "C2HSC2H", molecule = """ -1 C 0 {2,T} {6,S} -2 C 0 {1,T} {3,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {7,S} -6 H 0 {1,S} -7 H 0 {5,S} +1 C 0 0 {2,T} {6,S} +2 C 0 0 {1,T} {3,S} +3 S 0 2 {2,S} {4,S} +4 C 0 0 {3,S} {5,T} +5 C 0 0 {4,T} {7,S} +6 H 0 0 {1,S} +7 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1285,9 +1160,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1295,11 +1167,11 @@ label = "C2HSH", molecule = """ -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 S 0 {2,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 S 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1312,9 +1184,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1322,14 +1191,14 @@ label = "C2H3SSH", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 S 0 {2,S} {4,S} -4 S 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {3,S} {5,S} +2 C 0 0 {1,D} {6,S} {7,S} +3 S 0 2 {1,S} {4,S} +4 S 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1342,9 +1211,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1352,13 +1218,13 @@ label = "CH3SSH", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1371,9 +1237,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1381,12 +1244,12 @@ label = "C2HSSH", molecule = """ -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 S 0 {2,S} {4,S} -4 S 0 {3,S} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,S} {3,T} +2 S 0 2 {1,S} {4,S} +3 C 0 0 {1,T} {5,S} +4 S 0 2 {2,S} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1399,9 +1262,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1409,18 +1269,18 @@ label = "CH3SC2H5", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {8,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,S} {11,S} {12,S} +4 S 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1433,9 +1293,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1443,21 +1300,21 @@ label = "isopropyl_methyl_sulfide", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 C 0 {3,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {5,S} {13,S} {14,S} {15,S} +5 S 0 2 {1,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1470,9 +1327,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1480,24 +1334,24 @@ label = "tertbutyl_methyl_sulfide", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 C 0 {3,S} {13,S} {14,S} {15,S} -6 C 0 {3,S} {16,S} {17,S} {18,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} -16 H 0 {6,S} -17 H 0 {6,S} -18 H 0 {6,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 S 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,S} {5,S} {6,S} +4 C 0 0 {3,S} {10,S} {11,S} {12,S} +5 C 0 0 {3,S} {13,S} {14,S} {15,S} +6 C 0 0 {3,S} {16,S} {17,S} {18,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {4,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} +18 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1510,9 +1364,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1520,19 +1371,19 @@ label = "allyl_methyl_sulfide", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 C 0 {4,D} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {5,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,D} {11,S} +4 C 0 0 {3,D} {12,S} {13,S} +5 S 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1545,9 +1396,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1555,22 +1403,22 @@ label = "but1ene3thiomethyl", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {10,S} -4 C 0 {3,S} {5,D} {11,S} -5 C 0 {4,D} {12,S} {13,S} -6 C 0 {3,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {6,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {5,D} {14,S} +5 C 0 0 {4,D} {15,S} {16,S} +6 S 0 2 {1,S} {3,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1583,9 +1431,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1593,17 +1438,17 @@ label = "methyl_propargyl_sulfide", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {4,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 S 0 2 {1,S} {2,S} +4 C 0 0 {1,S} {5,T} +5 C 0 0 {4,T} {11,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1616,9 +1461,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1626,20 +1468,20 @@ label = "but1yne3thiomethyl", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {6,S} {10,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {11,S} -6 C 0 {3,S} {12,S} {13,S} {14,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {5,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 S 0 2 {1,S} {3,S} +5 C 0 0 {1,S} {6,T} +6 C 0 0 {5,T} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1652,9 +1494,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1662,19 +1501,19 @@ label = "propene2thiomethyl", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 C 0 {3,D} {9,S} {10,S} -5 C 0 {3,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {5,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {4,D} {5,S} +4 C 0 0 {3,D} {12,S} {13,S} +5 S 0 2 {2,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1687,9 +1526,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1697,16 +1533,16 @@ label = "CH3SSCH3", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 S 0 2 {1,S} {4,S} +4 S 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1719,9 +1555,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1729,17 +1562,17 @@ label = "CH3SSC2H3", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {9,S} -5 C 0 {4,D} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {4,S} {6,S} {7,S} {8,S} +2 C 0 0 {3,D} {5,S} {9,S} +3 C 0 0 {2,D} {10,S} {11,S} +4 S 0 2 {1,S} {5,S} +5 S 0 2 {2,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1752,9 +1585,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1762,15 +1592,15 @@ label = "CH3SSC2H", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {2,S} {4,S} +4 C 0 0 {3,S} {5,T} +5 C 0 0 {4,T} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1783,9 +1613,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1793,14 +1620,14 @@ label = "CH3SSSH", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {4,S} -4 S 0 {3,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {2,S} {4,S} +4 S 0 2 {3,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1813,9 +1640,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1823,17 +1647,17 @@ label = "CH3SSSCH3", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {4,S} -4 S 0 {3,S} {5,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 S 0 2 {1,S} {5,S} +4 S 0 2 {2,S} {5,S} +5 S 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1846,9 +1670,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1856,10 +1677,10 @@ label = "CH2S", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1872,9 +1693,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1882,14 +1700,14 @@ label = "CH3CSSH", molecule = """ -1 C 0 {2,S} {3,S} {4,D} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 S 0 {1,S} {8,S} -4 S 0 {1,D} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,D} +3 S 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 S 0 2 {2,D} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1902,9 +1720,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1912,19 +1727,19 @@ label = "C2H3SC2H5", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {9,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,D} {5,S} {11,S} +4 C 0 0 {3,D} {12,S} {13,S} +5 S 0 2 {1,S} {3,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1937,9 +1752,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1947,22 +1759,22 @@ label = "pent1ene3thia4methyl", molecule = """ -1 C 0 {2,D} {7,S} {8,S} -2 C 0 {1,D} {3,S} {9,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 C 0 {4,S} {14,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {5,D} {6,S} {14,S} +5 C 0 0 {4,D} {15,S} {16,S} +6 S 0 2 {1,S} {4,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1975,9 +1787,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -1985,25 +1794,25 @@ label = "pent1ene3thia24dimethyl", molecule = """ -1 C 0 {2,D} {8,S} {9,S} -2 C 0 {1,D} {3,S} {7,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {10,S} -5 C 0 {4,S} {11,S} {12,S} {13,S} -6 C 0 {4,S} {14,S} {15,S} {16,S} -7 C 0 {2,S} {17,S} {18,S} {19,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {7,S} -18 H 0 {7,S} -19 H 0 {7,S} +1 C 0 0 {2,D} {8,S} {9,S} +2 C 0 0 {1,D} {3,S} {7,S} +3 S 0 2 {2,S} {4,S} +4 C 0 0 {3,S} {5,S} {6,S} {10,S} +5 C 0 0 {4,S} {11,S} {12,S} {13,S} +6 C 0 0 {4,S} {14,S} {15,S} {16,S} +7 C 0 0 {2,S} {17,S} {18,S} {19,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {6,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {7,S} +18 H 0 0 {7,S} +19 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2016,9 +1825,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2026,18 +1832,18 @@ label = "C2H3SC2CH3", molecule = """ -1 C 0 {2,D} {7,S} {8,S} -2 C 0 {1,D} {3,S} {9,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,T} -5 C 0 {4,T} {6,S} -6 C 0 {5,S} {10,S} {11,S} {12,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {6,S} -11 H 0 {6,S} -12 H 0 {6,S} +1 C 0 0 {4,S} {7,S} {8,S} {9,S} +2 C 0 0 {3,D} {5,S} {10,S} +3 C 0 0 {2,D} {11,S} {12,S} +4 C 0 0 {1,S} {6,T} +5 S 0 2 {2,S} {6,S} +6 C 0 0 {4,T} {5,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2050,9 +1856,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2060,15 +1863,15 @@ label = "CH3SC2SH", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 S 0 {4,S} {9,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 S 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {5,S} +5 S 0 2 {4,S} {9,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2081,9 +1884,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2091,23 +1891,23 @@ label = "penta14diene3thia24dimethyl", molecule = """ -1 C 0 {2,D} {8,S} {9,S} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {10,S} {11,S} {12,S} -4 S 0 {2,S} {5,S} -5 C 0 {4,S} {6,D} {7,S} -6 C 0 {5,D} {13,S} {14,S} -7 C 0 {5,S} {15,S} {16,S} {17,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {3,S} {8,S} {9,S} {10,S} +2 C 0 0 {4,S} {11,S} {12,S} {13,S} +3 C 0 0 {1,S} {5,D} {7,S} +4 C 0 0 {2,S} {6,D} {7,S} +5 C 0 0 {3,D} {14,S} {15,S} +6 C 0 0 {4,D} {16,S} {17,S} +7 S 0 2 {3,S} {4,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {2,S} +13 H 0 0 {2,S} +14 H 0 0 {5,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2120,9 +1920,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2130,19 +1927,19 @@ label = "HCSSC2H2SCH3", molecule = """ -1 S 0 {2,D} -2 C 0 {1,D} {3,S} {8,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} {9,S} -5 C 0 {4,D} {6,S} {10,S} -6 S 0 {5,S} {7,S} -7 C 0 {6,S} {11,S} {12,S} {13,S} -8 H 0 {2,S} -9 H 0 {4,S} -10 H 0 {5,S} -11 H 0 {7,S} -12 H 0 {7,S} -13 H 0 {7,S} +1 S 0 2 {2,D} +2 C 0 0 {1,D} {3,S} {8,S} +3 S 0 2 {2,S} {4,S} +4 C 0 0 {3,S} {5,D} {9,S} +5 C 0 0 {4,D} {6,S} {10,S} +6 S 0 2 {5,S} {7,S} +7 C 0 0 {6,S} {11,S} {12,S} {13,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} +10 H 0 0 {5,S} +11 H 0 0 {7,S} +12 H 0 0 {7,S} +13 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2155,9 +1952,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2165,17 +1959,17 @@ label = "HCSSC2H5", molecule = """ -1 S 0 {2,D} -2 C 0 {1,D} {3,S} {6,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {7,S} {8,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {2,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {4,S} {10,D} {11,S} +4 S 0 2 {1,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 S 0 2 {3,D} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2188,9 +1982,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2198,20 +1989,20 @@ label = "CH3CSSC2H5", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,D} {4,S} -3 S 0 {2,D} -4 S 0 {2,S} {5,S} -5 C 0 {4,S} {6,S} {10,S} {11,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 S 0 2 {2,D} +4 S 0 2 {2,S} {5,S} +5 C 0 0 {4,S} {6,S} {10,S} {11,S} +6 C 0 0 {5,S} {12,S} {13,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2224,9 +2015,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2234,17 +2022,17 @@ label = "SHCSC2H5", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 S 0 {1,S} {6,S} -4 C 0 {1,S} {5,S} {7,S} {8,S} -5 C 0 {4,S} {9,S} {10,S} {11,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {4,S} {10,D} +4 S 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 S 0 2 {3,D} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2257,9 +2045,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2267,23 +2052,23 @@ label = "pent1ene4methyl3thione", molecule = """ -1 C 0 {2,D} {8,S} {9,S} -2 C 0 {1,D} {3,S} {10,S} -3 C 0 {2,S} {4,D} {5,S} -4 S 0 {3,D} -5 C 0 {3,S} {6,S} {7,S} {11,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 C 0 {5,S} {15,S} {16,S} {17,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} -15 H 0 {7,S} -16 H 0 {7,S} -17 H 0 {7,S} +1 C 0 0 {2,S} {3,S} {4,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {11,S} {12,S} {13,S} +4 C 0 0 {1,S} {5,S} {14,D} +5 C 0 0 {4,S} {6,D} {15,S} +6 C 0 0 {5,D} {16,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 S 0 2 {4,D} +15 H 0 0 {5,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2296,9 +2081,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2306,20 +2088,20 @@ label = "but-3-ene-2-thione-3-methyl", molecule = """ -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,D} {6,S} -3 C 0 {1,D} {7,S} {8,S} -4 C 0 {1,S} {9,S} {10,S} {11,S} -5 S 0 {2,D} -6 C 0 {2,S} {12,S} {13,S} {14,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 0 {1,S} {4,S} {5,D} +4 C 0 0 {2,S} {3,S} {12,D} +5 C 0 0 {3,D} {13,S} {14,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 S 0 2 {4,D} +13 H 0 0 {5,S} +14 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2332,9 +2114,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2342,17 +2121,17 @@ label = "prop-2-enethial-2-methyl", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 C 0 {1,S} {5,D} {11,S} -5 S 0 {4,D} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 C 0 0 {2,D} {9,S} {10,S} +4 C 0 0 {2,S} {8,D} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 S 0 2 {4,D} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2365,9 +2144,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2375,18 +2151,18 @@ label = "pent-1-yne-3-thione", molecule = """ -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 S 0 {3,D} -5 C 0 {3,S} {6,S} {8,S} {9,S} -6 C 0 {5,S} {10,S} {11,S} {12,S} -7 H 0 {1,S} -8 H 0 {5,S} -9 H 0 {5,S} -10 H 0 {6,S} -11 H 0 {6,S} -12 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,D} +4 C 0 0 {3,S} {5,T} +5 C 0 0 {4,T} {12,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 S 0 2 {3,D} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2399,9 +2175,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2409,14 +2182,14 @@ label = "C2HSSCSH", molecule = """ -1 C 0 {2,T} {7,S} -2 C 0 {1,T} {3,S} -3 S 0 {2,S} {4,S} -4 S 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {8,S} -6 S 0 {5,D} -7 H 0 {1,S} -8 H 0 {5,S} +1 C 0 0 {2,T} {7,S} +2 C 0 0 {1,T} {3,S} +3 S 0 2 {2,S} {4,S} +4 S 0 2 {3,S} {5,S} +5 C 0 0 {4,S} {6,D} {8,S} +6 S 0 2 {5,D} +7 H 0 0 {1,S} +8 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2429,9 +2202,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2439,18 +2209,18 @@ label = "butane-23-dithione", molecule = """ -1 C 0 {2,S} {3,S} {4,D} -2 C 0 {1,S} {5,S} {6,D} -3 C 0 {1,S} {7,S} {8,S} {9,S} -4 S 0 {1,D} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 S 0 {2,D} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,D} +2 C 0 0 {1,S} {5,S} {6,D} +3 C 0 0 {1,S} {7,S} {8,S} {9,S} +4 S 0 2 {1,D} +5 C 0 0 {2,S} {10,S} {11,S} {12,S} +6 S 0 2 {2,D} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {5,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2463,9 +2233,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2473,22 +2240,22 @@ label = "tertbutyl_hydrodisulfide", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 {1,S} {10,S} {11,S} {12,S} -4 C 0 {1,S} {13,S} {14,S} {15,S} -5 S 0 {1,S} {6,S} -6 S 0 {5,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {4,S} -15 H 0 {4,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {1,S} {13,S} {14,S} {15,S} +5 S 0 2 {1,S} {6,S} +6 S 0 2 {5,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2501,9 +2268,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2511,14 +2275,14 @@ label = "methanetrithiol", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 S 0 {1,S} {6,S} -3 S 0 {1,S} {7,S} -4 S 0 {1,S} {8,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {6,S} +3 S 0 2 {1,S} {7,S} +4 S 0 2 {1,S} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2531,9 +2295,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2541,17 +2302,17 @@ label = "ethane-111-trithiol", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 S 0 {1,S} {9,S} -4 S 0 {1,S} {10,S} -5 S 0 {1,S} {11,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 S 0 2 {1,S} {9,S} +4 S 0 2 {1,S} {10,S} +5 S 0 2 {1,S} {11,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2564,9 +2325,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2574,19 +2332,19 @@ label = "propane-22-dithiol", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 S 0 {1,S} {12,S} -5 S 0 {1,S} {13,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 S 0 2 {1,S} {12,S} +5 S 0 2 {1,S} {13,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2599,9 +2357,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2609,22 +2364,22 @@ label = "butane-22-dithiol", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 S 0 {1,S} {12,S} -5 S 0 {1,S} {13,S} -6 C 0 {2,S} {14,S} {15,S} {16,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {5,S} {6,S} +2 C 0 0 {1,S} {4,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {2,S} {12,S} {13,S} {14,S} +5 S 0 2 {1,S} {15,S} +6 S 0 2 {1,S} {16,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {5,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2637,9 +2392,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2647,20 +2399,20 @@ label = "ethane-11-dithiol-1thiomethyl", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,S} {8,S} {9,S} -3 S 0 {1,S} {10,S} -4 S 0 {1,S} {11,S} -5 S 0 {1,S} {6,S} -6 C 0 {5,S} {12,S} {13,S} {14,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {6,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {7,S} {8,S} {9,S} +3 S 0 2 {1,S} {10,S} +4 S 0 2 {1,S} {11,S} +5 S 0 2 {1,S} {6,S} +6 C 0 0 {5,S} {12,S} {13,S} {14,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2673,9 +2425,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2683,8 +2432,8 @@ label = "mercapto_rad", molecule = """ -1 S 1 {2,S} -2 H 0 {1,S} +1 S 1 2 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2697,9 +2446,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2707,11 +2453,11 @@ label = "CH3Sj", molecule = """ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2724,9 +2470,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2734,12 +2477,12 @@ label = "C2H3Sj", molecule = """ -1 S 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {5,S} {6,S} -4 H 0 {2,S} -5 H 0 {3,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 S 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2752,9 +2495,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2762,10 +2502,10 @@ label = "C2HSj", molecule = """ -1 S 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 S 1 2 {2,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {4,S} +4 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2778,9 +2518,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2788,10 +2525,10 @@ label = "HCSSj", molecule = """ -1 S 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 S 0 {2,D} -4 H 0 {2,S} +1 S 1 2 {2,S} +2 C 0 0 {1,S} {3,D} {4,S} +3 S 0 2 {2,D} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2804,9 +2541,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2814,9 +2548,9 @@ label = "SHSj", molecule = """ -1 S 1 {2,S} -2 S 0 {1,S} {3,S} -3 H 0 {2,S} +1 S 1 2 {2,S} +2 S 0 2 {1,S} {3,S} +3 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2829,9 +2563,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2839,12 +2570,12 @@ label = "CH3SSj", molecule = """ -1 S 1 {2,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 S 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 S 1 2 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2857,9 +2588,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2867,10 +2595,10 @@ label = "SHSSj", molecule = """ -1 S 1 {2,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {4,S} -4 H 0 {3,S} +1 S 1 2 {2,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {2,S} {4,S} +4 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2883,9 +2611,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2893,11 +2618,11 @@ label = "CH2jSH", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 S 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2910,9 +2635,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2920,14 +2642,14 @@ label = "CH3CHjSH", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 S 0 {1,S} {8,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 S 0 2 {2,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2940,9 +2662,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2950,15 +2669,15 @@ label = "C2H3CHjSH", molecule = """ -1 S 0 {2,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 1 0 {1,S} {4,S} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 S 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -2971,9 +2690,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -2981,13 +2697,13 @@ label = "C2HCHjSH", molecule = """ -1 S 0 {2,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {4,S} +1 S 0 2 {2,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3000,9 +2716,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3010,13 +2723,13 @@ label = "HCSCHjSH", molecule = """ -1 S 0 {2,S} {5,S} -2 C 1 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 S 0 {3,D} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 S 0 2 {2,S} {5,S} +2 C 1 0 {1,S} {3,S} {6,S} +3 C 0 0 {2,S} {4,D} {7,S} +4 S 0 2 {3,D} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3029,9 +2742,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3039,12 +2749,12 @@ label = "SHCHjSH", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} {5,S} -3 S 0 {1,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 S 0 2 {1,S} {5,S} +3 S 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3057,9 +2767,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3067,17 +2774,17 @@ label = "isopropyl-2-thiol", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 S 0 {1,S} {11,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 S 0 2 {3,S} {11,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3090,9 +2797,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3100,18 +2804,18 @@ label = "but-1-en-3-yl-3-thiol", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} {6,S} -3 C 0 {1,S} {7,S} {8,S} {9,S} -4 C 0 {1,S} {5,D} {10,S} -5 C 0 {4,D} {11,S} {12,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 S 0 2 {1,S} {6,S} +3 C 0 0 {1,S} {7,S} {8,S} {9,S} +4 C 0 0 {1,S} {5,D} {10,S} +5 C 0 0 {4,D} {11,S} {12,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3124,9 +2828,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3134,16 +2835,16 @@ label = "but-1-yn-3-yl-3-thiol", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} {6,S} -3 C 0 {1,S} {7,S} {8,S} {9,S} -4 C 0 {1,S} {5,T} -5 C 0 {4,T} {10,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {6,S} {7,S} {8,S} +2 C 1 0 {1,S} {3,S} {4,S} +3 C 0 0 {2,S} {5,T} +4 S 0 2 {2,S} {9,S} +5 C 0 0 {3,T} {10,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {4,S} +10 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3156,9 +2857,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3166,16 +2864,16 @@ label = "propanethial-2-yl-2-thiol", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 S 0 {1,S} {6,S} -3 C 0 {1,S} {7,S} {8,S} {9,S} -4 C 0 {1,S} {5,D} {10,S} -5 S 0 {4,D} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 S 0 2 {1,S} {6,S} +3 C 0 0 {1,S} {7,S} {8,S} {9,S} +4 C 0 0 {1,S} {5,D} {10,S} +5 S 0 2 {4,D} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3188,9 +2886,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3198,15 +2893,15 @@ label = "ethanyl-11-dithiol", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 S 0 {1,S} {8,S} -4 S 0 {1,S} {9,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {4,S} +3 S 0 2 {2,S} {8,S} +4 S 0 2 {2,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3219,9 +2914,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3229,12 +2921,12 @@ label = "ethenyl-1-thiol", molecule = """ -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 S 0 {1,S} {6,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 1 0 {1,D} {3,S} +3 S 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3247,9 +2939,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3257,12 +2946,12 @@ label = "thioacetyl", molecule = """ -1 C 1 {2,S} {3,D} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 S 0 {1,D} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 S 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3275,9 +2964,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3285,7 +2971,7 @@ label = "Sjj", molecule = """ -1 S 2S +1 S 2S 2 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3298,9 +2984,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3308,14 +2991,14 @@ label = "ethylthio", molecule = """ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 S 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3328,9 +3011,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3338,17 +3018,17 @@ label = "propyl-2-thio", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 S 1 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 S 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3361,9 +3041,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3371,20 +3048,20 @@ label = "tert-butylthio", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 {1,S} {12,S} {13,S} {14,S} -5 S 1 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 0 0 {1,S} {9,S} {10,S} {11,S} +4 C 0 0 {1,S} {12,S} {13,S} {14,S} +5 S 1 2 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3397,9 +3074,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3407,15 +3081,15 @@ label = "CH3SCH2Sj", molecule = """ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 0 0 {3,S} {7,S} {8,S} {9,S} +3 S 0 2 {1,S} {2,S} +4 S 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3428,9 +3102,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3438,15 +3109,15 @@ label = "C2H3CH2Sj", molecule = """ -1 S 1 {2,S} -2 C 0 {1,S} {3,S} {5,S} {6,S} -3 C 0 {2,S} {4,D} {7,S} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 S 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3459,9 +3130,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3469,16 +3137,16 @@ label = "C2H3C2H2Sj", molecule = """ -1 S 1 {2,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,D} {8,S} -5 C 0 {4,D} {9,S} {10,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {5,S} -10 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {5,S} +2 C 0 0 {1,S} {4,D} {6,S} +3 C 0 0 {1,D} {7,S} {8,S} +4 C 0 0 {2,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 S 1 2 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3491,9 +3159,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3501,15 +3166,15 @@ label = "propen-2-thio", molecule = """ -1 C 0 {2,S} {3,S} {4,D} -2 S 1 {1,S} -3 C 0 {1,S} {5,S} {6,S} {7,S} -4 C 0 {1,D} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 S 1 2 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3522,9 +3187,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3532,15 +3194,15 @@ label = "propen-1-thio", molecule = """ -1 S 1 {2,S} -2 C 0 {1,S} {3,D} {5,S} -3 C 0 {2,D} {4,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {2,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 0 0 {2,D} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 S 1 2 {3,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3553,9 +3215,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3563,13 +3222,13 @@ label = "CH3SSSj", molecule = """ -1 S 1 {2,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 S 1 2 {2,S} +2 S 0 2 {1,S} {3,S} +3 S 0 2 {2,S} {4,S} +4 C 0 0 {3,S} {5,S} {6,S} {7,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} +7 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3582,9 +3241,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3592,14 +3248,14 @@ label = "CH3SCH2j", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 S 0 2 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3612,9 +3268,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3622,15 +3275,15 @@ label = "CH3SSCH2j", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 S 0 {1,S} {3,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 1 0 {4,S} {8,S} {9,S} +3 S 0 2 {1,S} {4,S} +4 S 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3643,9 +3296,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3653,15 +3303,15 @@ label = "SHCH2SCH2j", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 S 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {7,S} {8,S} -4 S 0 {3,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {3,S} {4,S} {5,S} {6,S} +2 C 1 0 {3,S} {7,S} {8,S} +3 S 0 2 {1,S} {2,S} +4 S 0 2 {1,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3674,9 +3324,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3684,17 +3331,17 @@ label = "CH3SCHjCH3", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 S 0 {1,S} {3,S} -3 C 1 {2,S} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 C 1 0 {1,S} {4,S} {11,S} +4 S 0 2 {2,S} {3,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3707,9 +3354,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3717,20 +3361,20 @@ label = "C2H5SCHjCH3", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 S 0 {2,S} {4,S} -4 C 1 {3,S} {5,S} {11,S} -5 C 0 {4,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {8,S} {9,S} {10,S} +3 C 0 0 {4,S} {11,S} {12,S} {13,S} +4 C 1 0 {3,S} {5,S} {14,S} +5 S 0 2 {1,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {3,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3743,9 +3387,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3753,23 +3394,23 @@ label = "pentan-2-yl-2-methyl-3-thia", molecule = """ -1 C 0 {2,S} {7,S} {8,S} {9,S} -2 C 0 {1,S} {3,S} {10,S} {11,S} -3 S 0 {2,S} {4,S} -4 C 1 {3,S} {5,S} {6,S} -5 C 0 {4,S} {12,S} {13,S} {14,S} -6 C 0 {4,S} {15,S} {16,S} {17,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} -17 H 0 {6,S} +1 C 0 0 {2,S} {7,S} {8,S} {9,S} +2 C 0 0 {1,S} {3,S} {10,S} {11,S} +3 S 0 2 {2,S} {4,S} +4 C 1 0 {3,S} {5,S} {6,S} +5 C 0 0 {4,S} {12,S} {13,S} {14,S} +6 C 0 0 {4,S} {15,S} {16,S} {17,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {2,S} +12 H 0 0 {5,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} +17 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3782,9 +3423,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3792,22 +3430,22 @@ label = "hex-2-yn-4-yl-4-methyl-5-thia", molecule = """ -1 C 0 {2,S} {8,S} {9,S} {10,S} -2 S 0 {1,S} {3,S} -3 C 1 {2,S} {4,S} {5,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 C 0 {3,S} {6,T} -6 C 0 {5,T} {7,S} -7 C 0 {6,S} {14,S} {15,S} {16,S} -8 H 0 {1,S} -9 H 0 {1,S} -10 H 0 {1,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {7,S} -15 H 0 {7,S} -16 H 0 {7,S} +1 C 0 0 {2,S} {8,S} {9,S} {10,S} +2 S 0 2 {1,S} {3,S} +3 C 1 0 {2,S} {4,S} {5,S} +4 C 0 0 {3,S} {11,S} {12,S} {13,S} +5 C 0 0 {3,S} {6,T} +6 C 0 0 {5,T} {7,S} +7 C 0 0 {6,S} {14,S} {15,S} {16,S} +8 H 0 0 {1,S} +9 H 0 0 {1,S} +10 H 0 0 {1,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} +14 H 0 0 {7,S} +15 H 0 0 {7,S} +16 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3820,9 +3458,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3830,15 +3465,15 @@ label = "propan-1-yl-1-thione", molecule = """ -1 S 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} {7,S} {8,S} {9,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 C 1 0 {1,S} {9,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 S 0 2 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3851,9 +3486,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3861,8 +3493,8 @@ label = "CS", molecule = """ -1 C 2S {2,D} -2 S 0 {1,D} +1 C 2S 0 {2,D} +2 S 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3875,9 +3507,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3885,21 +3514,21 @@ label = "C2H5SC2H5", molecule = """ -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 0 0 {2,S} {13,S} {14,S} {15,S} +5 S 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} +15 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3912,9 +3541,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3922,20 +3548,20 @@ label = "CH2JCH2SC2H5", molecule = """ -1 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {5,S} {8,S} {9,S} +3 C 0 0 {1,S} {10,S} {11,S} {12,S} +4 C 1 0 {2,S} {13,S} {14,S} +5 S 0 2 {1,S} {2,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3948,45 +3574,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 126, - label = "CH3CHJSC2H5", - molecule = -""" -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 1 {1,S} {3,S} {9,S} -3 S 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([27.9,33.61,38.72,43.08,50,55.25,63.58],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (20.7,'kcal/mol','+|-',1), - S298 = (90.99,'cal/(mol*K)','+|-',1), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -3994,13 +3581,13 @@ label = "CH2OHSH", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 S 0 {1,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 S 0 2 {1,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4013,9 +3600,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4023,16 +3607,16 @@ label = "CHCH3OHSH", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 O 0 {1,S} {9,S} -4 S 0 {1,S} {10,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 S 0 2 {1,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4045,9 +3629,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4055,12 +3636,12 @@ label = "CH2OHSJ", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 S 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 S 1 2 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4073,9 +3654,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4083,15 +3661,15 @@ label = "CHCH3OHSJ", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 O 0 {1,S} {9,S} -4 S 1 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 O 0 2 {1,S} {9,S} +4 S 1 2 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4104,9 +3682,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4114,11 +3689,11 @@ label = "CHOHS", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 S 0 {1,D} -3 O 0 {1,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 S 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4131,9 +3706,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4141,11 +3713,11 @@ label = "CHOSH", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 S 0 {1,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 S 0 2 {1,S} {5,S} +3 O 0 2 {1,D} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4158,9 +3730,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4168,10 +3737,10 @@ label = "CHOSJ", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 S 1 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 S 1 2 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4184,9 +3753,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4194,9 +3760,9 @@ label = "COS", molecule = """ -1 C 0 {2,D} {3,D} -2 S 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 S 0 2 {1,D} +3 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4209,9 +3775,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4219,15 +3782,15 @@ label = "thiophene", molecule = """ -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,D} {8,S} -5 C 0 {1,S} {4,D} {9,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {5,S} +1 C 0 0 {2,S} {3,D} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,D} {5,S} {8,S} +4 C 0 0 {2,D} {5,S} {9,S} +5 S 0 2 {3,S} {4,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4240,9 +3803,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4250,16 +3810,16 @@ label = "DHTP-2-ol", molecule = """ -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {4,S} {7,S} -4 C 0 {3,S} {5,D} {8,S} -5 C 0 {1,S} {4,D} {9,S} -6 O 0 {2,S} {10,S} -7 H 0 {3,S} -8 H 0 {4,S} -9 H 0 {5,S} -10 H 0 {6,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {7,S} +3 C 0 0 {2,S} {4,D} {8,S} +4 C 0 0 {3,D} {5,S} {9,S} +5 S 0 2 {1,S} {4,S} +6 O 0 2 {1,S} {10,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4272,9 +3832,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4282,16 +3839,16 @@ label = "DHTP-3-ol", molecule = """ -1 S 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {4,S} {6,S} -4 C 0 {3,S} {5,D} {8,S} -5 C 0 {1,S} {4,D} {9,S} -6 O 0 {3,S} {10,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {5,S} -10 H 0 {6,S} +1 C 0 0 {2,S} {3,D} {6,S} +2 C 0 0 {1,S} {4,D} {7,S} +3 C 0 0 {1,D} {5,S} {8,S} +4 C 0 0 {2,D} {5,S} {9,S} +5 S 0 2 {3,S} {4,S} +6 O 0 2 {1,S} {10,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4304,9 +3861,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4314,20 +3868,20 @@ label = "benzaldehyde", molecule = """ -1 C 0 {2,B} {6,B} {9,S} -2 C 0 {1,B} {3,B} {10,S} -3 C 0 {2,B} {4,B} {11,S} -4 C 0 {3,B} {5,B} {12,S} -5 C 0 {4,B} {6,B} {13,S} -6 C 0 {1,B} {5,B} {7,S} -7 C 0 {6,S} {8,D} {14,S} -8 O 0 {7,D} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,B} {6,B} {9,S} +2 C 0 0 {1,B} {3,B} {10,S} +3 C 0 0 {2,B} {4,B} {11,S} +4 C 0 0 {3,B} {5,B} {12,S} +5 C 0 0 {4,B} {6,B} {13,S} +6 C 0 0 {1,B} {5,B} {7,S} +7 C 0 0 {6,S} {8,D} {14,S} +8 O 0 2 {7,D} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4340,9 +3894,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4350,20 +3901,20 @@ label = "benzenethial", molecule = """ -1 C 0 {2,B} {6,B} {9,S} -2 C 0 {1,B} {3,B} {10,S} -3 C 0 {2,B} {4,B} {11,S} -4 C 0 {3,B} {5,B} {12,S} -5 C 0 {4,B} {6,B} {13,S} -6 C 0 {1,B} {5,B} {7,S} -7 C 0 {6,S} {8,D} {14,S} -8 S 0 {7,D} -9 H 0 {1,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {7,S} +1 C 0 0 {2,B} {6,B} {9,S} +2 C 0 0 {1,B} {3,B} {10,S} +3 C 0 0 {2,B} {4,B} {11,S} +4 C 0 0 {3,B} {5,B} {12,S} +5 C 0 0 {4,B} {6,B} {13,S} +6 C 0 0 {1,B} {5,B} {7,S} +7 C 0 0 {6,S} {8,D} {14,S} +8 S 0 2 {7,D} +9 H 0 0 {1,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4376,9 +3927,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4386,23 +3934,23 @@ label = "PhCHOHSH", molecule = """ -1 C 0 {2,B} {6,B} {10,S} -2 C 0 {1,B} {3,B} {11,S} -3 C 0 {2,B} {4,B} {12,S} -4 C 0 {3,B} {5,B} {13,S} -5 C 0 {4,B} {6,B} {14,S} -6 C 0 {1,B} {5,B} {7,S} -7 C 0 {6,S} {8,S} {9,S} {15,S} -8 S 0 {7,S} {16,S} -9 O 0 {7,S} {17,S} -10 H 0 {1,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} -15 H 0 {7,S} -16 H 0 {8,S} -17 H 0 {9,S} +1 C 0 0 {2,B} {6,B} {10,S} +2 C 0 0 {1,B} {3,B} {11,S} +3 C 0 0 {2,B} {4,B} {12,S} +4 C 0 0 {3,B} {5,B} {13,S} +5 C 0 0 {4,B} {6,B} {14,S} +6 C 0 0 {1,B} {5,B} {7,S} +7 C 0 0 {6,S} {8,S} {9,S} {15,S} +8 S 0 2 {7,S} {16,S} +9 O 0 2 {7,S} {17,S} +10 H 0 0 {1,S} +11 H 0 0 {2,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {7,S} +16 H 0 0 {8,S} +17 H 0 0 {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4415,9 +3963,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4425,22 +3970,22 @@ label = "cyc-C6H10", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {5,S} {11,S} {12,S} -5 C 0 {4,S} {6,S} {13,S} {14,S} -6 C 0 {1,S} {5,S} {15,S} {16,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {6,S} -16 H 0 {6,S} +1 C 0 0 {2,D} {6,S} {7,S} +2 C 0 0 {1,D} {3,S} {8,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 C 0 0 {3,S} {5,S} {11,S} {12,S} +5 C 0 0 {4,S} {6,S} {13,S} {14,S} +6 C 0 0 {1,S} {5,S} {15,S} {16,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {5,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} +16 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4453,9 +3998,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4463,21 +4005,21 @@ label = "cyc-C6H9J-3", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 1 {2,S} {4,S} {9,S} -4 C 0 {3,S} {5,S} {10,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {1,S} {5,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {3,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {1,S} {4,S} {11,S} {12,S} +4 C 0 0 {3,S} {6,D} {13,S} +5 C 1 0 {2,S} {6,S} {14,S} +6 C 0 0 {4,D} {5,S} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4490,9 +4032,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4500,21 +4039,21 @@ label = "cyc-C6H9J-4", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 1 {3,S} {5,S} {11,S} -5 C 0 {4,S} {6,S} {12,S} {13,S} -6 C 0 {1,S} {5,S} {14,S} {15,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {6,S} -15 H 0 {6,S} +1 C 0 0 {2,S} {4,S} {7,S} {8,S} +2 C 0 0 {1,S} {5,S} {9,S} {10,S} +3 C 0 0 {4,S} {6,S} {11,S} {12,S} +4 C 1 0 {1,S} {3,S} {13,S} +5 C 0 0 {2,S} {6,D} {14,S} +6 C 0 0 {3,S} {5,D} {15,S} +7 H 0 0 {1,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 H 0 0 {3,S} +12 H 0 0 {3,S} +13 H 0 0 {4,S} +14 H 0 0 {5,S} +15 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4527,9 +4066,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4537,20 +4073,20 @@ label = "cyc-C6H8", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 C 0 {3,D} {5,S} {10,S} -5 C 0 {4,S} {6,S} {11,S} {12,S} -6 C 0 {1,S} {5,S} {13,S} {14,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {6,S} -14 H 0 {6,S} +1 C 0 0 {2,D} {6,S} {7,S} +2 C 0 0 {1,D} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {5,S} {10,S} +5 C 0 0 {4,S} {6,S} {11,S} {12,S} +6 C 0 0 {1,S} {5,S} {13,S} {14,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {5,S} +13 H 0 0 {6,S} +14 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4563,9 +4099,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4573,19 +4106,19 @@ label = "cyc-C6H7J", molecule = """ -1 C 0 {2,D} {6,S} {7,S} -2 C 0 {1,D} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 C 0 {3,D} {5,S} {10,S} -5 C 1 {4,S} {6,S} {11,S} -6 C 0 {1,S} {5,S} {12,S} {13,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} -13 H 0 {6,S} +1 C 0 0 {2,D} {6,S} {7,S} +2 C 0 0 {1,D} {3,S} {8,S} +3 C 0 0 {2,S} {4,D} {9,S} +4 C 0 0 {3,D} {5,S} {10,S} +5 C 1 0 {4,S} {6,S} {11,S} +6 C 0 0 {1,S} {5,S} {12,S} {13,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} +13 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4598,9 +4131,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4608,18 +4138,18 @@ label = "benzene", molecule = """ -1 C 0 {2,B} {6,B} {7,S} -2 C 0 {1,B} {3,B} {8,S} -3 C 0 {2,B} {4,B} {9,S} -4 C 0 {3,B} {5,B} {10,S} -5 C 0 {4,B} {6,B} {11,S} -6 C 0 {1,B} {5,B} {12,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {5,S} -12 H 0 {6,S} +1 C 0 0 {2,B} {6,B} {7,S} +2 C 0 0 {1,B} {3,B} {8,S} +3 C 0 0 {2,B} {4,B} {9,S} +4 C 0 0 {3,B} {5,B} {10,S} +5 C 0 0 {4,B} {6,B} {11,S} +6 C 0 0 {1,B} {5,B} {12,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {4,S} +11 H 0 0 {5,S} +12 H 0 0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4632,9 +4162,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4642,21 +4169,21 @@ label = "toluene", molecule = """ -1 C 0 {2,B} {6,B} {8,S} -2 C 0 {1,B} {3,B} {9,S} -3 C 0 {2,B} {4,B} {10,S} -4 C 0 {3,B} {5,B} {11,S} -5 C 0 {4,B} {6,B} {12,S} -6 C 0 {1,B} {5,B} {7,S} -7 C 0 {6,S} {13,S} {14,S} {15,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {7,S} -14 H 0 {7,S} -15 H 0 {7,S} +1 C 0 0 {2,B} {6,B} {8,S} +2 C 0 0 {1,B} {3,B} {9,S} +3 C 0 0 {2,B} {4,B} {10,S} +4 C 0 0 {3,B} {5,B} {11,S} +5 C 0 0 {4,B} {6,B} {12,S} +6 C 0 0 {1,B} {5,B} {7,S} +7 C 0 0 {6,S} {13,S} {14,S} {15,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {7,S} +14 H 0 0 {7,S} +15 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4669,9 +4196,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -4679,20 +4203,20 @@ label = "benzyl", molecule = """ -1 C 0 {2,B} {6,B} {8,S} -2 C 0 {1,B} {3,B} {9,S} -3 C 0 {2,B} {4,B} {10,S} -4 C 0 {3,B} {5,B} {11,S} -5 C 0 {4,B} {6,B} {12,S} -6 C 0 {1,B} {5,B} {7,S} -7 C 1 {6,S} {13,S} {14,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {7,S} -14 H 0 {7,S} +1 C 0 0 {2,B} {6,B} {8,S} +2 C 0 0 {1,B} {3,B} {9,S} +3 C 0 0 {2,B} {4,B} {10,S} +4 C 0 0 {3,B} {5,B} {11,S} +5 C 0 0 {4,B} {6,B} {12,S} +6 C 0 0 {1,B} {5,B} {7,S} +7 C 1 0 {6,S} {13,S} {14,S} +8 H 0 0 {1,S} +9 H 0 0 {2,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {5,S} +13 H 0 0 {7,S} +14 H 0 0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -4705,8 +4229,5 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) diff --git a/input/thermo/libraries/USC-Mech-ii.py b/input/thermo/libraries/USC-Mech-ii.py index fa6f7a0737..ee53697978 100644 --- a/input/thermo/libraries/USC-Mech-ii.py +++ b/input/thermo/libraries/USC-Mech-ii.py @@ -34,16 +34,12 @@ The reaction model was subject to validation tests against reliable H2/CO/C1-C4 combustion data. """ -recommended = False - - - entry( index = 1, label = "AR", - molecule = + molecule = """ -1 Ar 0 +1 Ar 0 4 """, thermo = NASA( polynomials = [ @@ -54,25 +50,22 @@ Tmax = (5000,'K'), ), shortDesc = u"""120186""", - longDesc = + longDesc = u""" 120186 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [Ar] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 2, label = "N2", - molecule = + molecule = """ -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, thermo = NASA( polynomials = [ @@ -83,24 +76,21 @@ Tmax = (5000,'K'), ), shortDesc = u"""121286""", - longDesc = + longDesc = u""" 121286 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. N#N Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 3, label = "H", - molecule = + molecule = """ -1 H 1 +1 H 1 0 """, thermo = NASA( polynomials = [ @@ -111,23 +101,20 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 7/88""", - longDesc = + longDesc = u""" L 7/88. [H] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 4, label = "O", - molecule = + molecule = """ -1 O 2T +1 O 2T 2 """, thermo = NASA( polynomials = [ @@ -138,23 +125,20 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 1/90""", - longDesc = + longDesc = u""" L 1/90. [O] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 5, label = "OH", - molecule = + molecule = """ -1 O 1 +1 O 1 3 """, thermo = NASA( polynomials = [ @@ -165,24 +149,21 @@ Tmax = (6000,'K'), ), shortDesc = u"""S 9/01""", - longDesc = + longDesc = u""" S 9/01. [OH] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 6, label = "HO2", - molecule = + molecule = """ -1 O 0 {2,S} -2 O 1 {1,S} +1 O 0 3 {2,S} +2 O 1 2 {1,S} """, thermo = NASA( polynomials = [ @@ -193,24 +174,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 5/89""", - longDesc = + longDesc = u""" L 5/89. [O]O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 7, label = "H2", - molecule = + molecule = """ -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, thermo = NASA( polynomials = [ @@ -221,23 +199,20 @@ Tmax = (3500,'K'), ), shortDesc = u"""TPIS78""", - longDesc = + longDesc = u""" TPIS78. [H][H] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 8, label = "H2O", - molecule = + molecule = """ -1 O 0 +1 O 0 4 """, thermo = NASA( polynomials = [ @@ -248,24 +223,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 8/89""", - longDesc = + longDesc = u""" L 8/89. O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 9, label = "H2O2", - molecule = + molecule = """ -1 O 0 {2,S} -2 O 0 {1,S} +1 O 0 3 {2,S} +2 O 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -276,24 +248,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 7/88""", - longDesc = + longDesc = u""" L 7/88. OO Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 10, label = "O2", - molecule = + molecule = """ -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, thermo = NASA( polynomials = [ @@ -304,23 +273,20 @@ Tmax = (3500,'K'), ), shortDesc = u"""TPIS89""", - longDesc = + longDesc = u""" TPIS89. [O][O] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 11, label = "C(T)", - molecule = + molecule = """ -1 C 4T +1 C 4T 0 """, thermo = NASA( polynomials = [ @@ -331,23 +297,20 @@ Tmax = (3500,'K'), ), shortDesc = u"""L11/88""", - longDesc = + longDesc = u""" L11/88. [C] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 12, label = "CH", - molecule = + molecule = """ -1 C 3 +1 C 3Q 1 """, thermo = NASA( polynomials = [ @@ -358,23 +321,20 @@ Tmax = (3500,'K'), ), shortDesc = u"""TPIS79""", - longDesc = + longDesc = u""" TPIS79. [CH] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 13, label = "CH2", - molecule = + molecule = """ -1 C 2T +1 C 2T 2 """, thermo = NASA( polynomials = [ @@ -385,23 +345,20 @@ Tmax = (3500,'K'), ), shortDesc = u"""L S/93""", - longDesc = + longDesc = u""" L S/93. [CH2] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 14, label = "CH2*", - molecule = + molecule = """ -1 C 2S +1 C 2S 2 """, thermo = NASA( polynomials = [ @@ -412,23 +369,20 @@ Tmax = (3500,'K'), ), shortDesc = u"""L S/93""", - longDesc = + longDesc = u""" L S/93. singlet[CH2] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 15, label = "CH3", - molecule = + molecule = """ -1 C 1 +1 C 1 3 """, thermo = NASA( polynomials = [ @@ -439,23 +393,20 @@ Tmax = (3500,'K'), ), shortDesc = u"""L11/89""", - longDesc = + longDesc = u""" L11/89. [CH3] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:47 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 16, label = "CH4", - molecule = + molecule = """ -1 C 0 +1 C 0 4 """, thermo = NASA( polynomials = [ @@ -466,24 +417,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 8/88""", - longDesc = + longDesc = u""" L 8/88. C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 17, label = "HCO", - molecule = + molecule = """ -1 C 1 {2,D} -2 O 0 {1,D} +1 C 1 1 {2,D} +2 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -494,24 +442,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L12/89""", - longDesc = + longDesc = u""" L12/89. [CH]=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 18, label = "CH2O", - molecule = + molecule = """ -1 C 0 {2,D} -2 O 0 {1,D} +1 C 0 2 {2,D} +2 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -522,24 +467,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 8/88""", - longDesc = + longDesc = u""" L 8/88. C=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 19, label = "CH3O", - molecule = + molecule = """ -1 C 0 {2,S} -2 O 1 {1,S} +1 C 0 3 {2,S} +2 O 1 2 {1,S} """, thermo = NASA( polynomials = [ @@ -550,24 +492,21 @@ Tmax = (6000,'K'), ), shortDesc = u"""IU1/03""", - longDesc = + longDesc = u""" IU1/03. C[O] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 20, label = "CH2OH", - molecule = + molecule = """ -1 C 1 {2,S} -2 O 0 {1,S} +1 C 1 2 {2,S} +2 O 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -578,24 +517,21 @@ Tmax = (6000,'K'), ), shortDesc = u"""IU2/03""", - longDesc = + longDesc = u""" IU2/03. [CH2]O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 21, label = "CH3OH", - molecule = + molecule = """ -1 C 0 {2,S} -2 O 0 {1,S} +1 C 0 3 {2,S} +2 O 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -606,24 +542,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 8/88""", - longDesc = + longDesc = u""" L 8/88. CO Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 22, label = "CO", - molecule = + molecule = """ -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, thermo = NASA( polynomials = [ @@ -634,25 +567,22 @@ Tmax = (3500,'K'), ), shortDesc = u"""TPIS79""", - longDesc = + longDesc = u""" TPIS79. [C]=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 23, label = "CO2", - molecule = + molecule = """ -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -663,25 +593,22 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 7/88""", - longDesc = + longDesc = u""" L 7/88. O=C=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 24, label = "C2O", - molecule = + molecule = """ -1 C 0 {2,T} {3,S} -2 C 1 {1,T} -3 O 1 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 O 1 2 {1,S} """, thermo = NASA( polynomials = [ @@ -692,24 +619,21 @@ Tmax = (6000,'K'), ), shortDesc = u"""RUS 79""", - longDesc = + longDesc = u""" RUS 79. [C]#C[O] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 25, label = "C2H", - molecule = + molecule = """ -1 C 0 {2,T} -2 C 1 {1,T} +1 C 0 1 {2,T} +2 C 1 0 {1,T} """, thermo = NASA( polynomials = [ @@ -720,24 +644,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 1/91""", - longDesc = + longDesc = u""" L 1/91. [C]#C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 26, label = "C2H2", - molecule = + molecule = """ -1 C 0 {2,T} -2 C 0 {1,T} +1 C 0 1 {2,T} +2 C 0 1 {1,T} """, thermo = NASA( polynomials = [ @@ -748,24 +669,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 1/91""", - longDesc = + longDesc = u""" L 1/91. C#C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 27, label = "H2CC", - molecule = + molecule = """ -1 C 0 {2,D} -2 C 2S {1,D} +1 C 0 2 {2,D} +2 C 2S 0 {1,D} """, thermo = NASA( polynomials = [ @@ -776,7 +694,7 @@ Tmax = (6000,'K'), ), shortDesc = u"""L12/89""", - longDesc = + longDesc = u""" L12/89. singlet [C]=C @@ -786,20 +704,15 @@ as the triplet, but this thermochemistry is definitely that of the singlet, which is roughly 200kJ/mol more stable. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ("Mon Aug 13 2013","Richard West ","action","""Richard West changed the electronic state from Triplet to Singlet"""), - - ], ) entry( index = 28, label = "C2H3", - molecule = + molecule = """ -1 C 0 {2,D} -2 C 1 {1,D} +1 C 0 2 {2,D} +2 C 1 1 {1,D} """, thermo = NASA( polynomials = [ @@ -810,24 +723,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 2/92""", - longDesc = + longDesc = u""" L 2/92. [CH]=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 29, label = "C2H4", - molecule = + molecule = """ -1 C 0 {2,D} -2 C 0 {1,D} +1 C 0 2 {2,D} +2 C 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -838,24 +748,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 1/91""", - longDesc = + longDesc = u""" L 1/91. C=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 30, label = "C2H5", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 1 {1,S} +1 C 0 3 {2,S} +2 C 1 2 {1,S} """, thermo = NASA( polynomials = [ @@ -866,24 +773,21 @@ Tmax = (3500,'K'), ), shortDesc = u"""L12/92""", - longDesc = + longDesc = u""" L12/92. [CH2]C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 31, label = "C2H6", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} +1 C 0 3 {2,S} +2 C 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -894,25 +798,22 @@ Tmax = (3500,'K'), ), shortDesc = u"""L 8/88""", - longDesc = + longDesc = u""" L 8/88. CC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 32, label = "HCCO", - molecule = + molecule = """ -1 C 1 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 1 1 {1,D} +3 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -923,26 +824,23 @@ Tmax = (4000,'K'), ), shortDesc = u"""SRIC91""", - longDesc = + longDesc = u""" SRIC91 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH]=C=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 33, label = "HCCOH", - molecule = + molecule = """ -1 C 0 {2,T} {3,S} -2 C 0 {1,T} -3 O 0 {1,S} +1 C 0 0 {2,T} {3,S} +2 C 0 1 {1,T} +3 O 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -953,26 +851,23 @@ Tmax = (5000,'K'), ), shortDesc = u"""SRI91""", - longDesc = + longDesc = u""" SRI91 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C#CO Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 34, label = "CH2CO", - molecule = + molecule = """ -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 0 {2,D} {3,D} +2 C 0 2 {1,D} +3 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -983,25 +878,22 @@ Tmax = (3500,'K'), ), shortDesc = u"""D05/90""", - longDesc = + longDesc = u""" D05/90. C=C=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 35, label = "CH3CO", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 0 {2,S} {3,D} +2 C 0 3 {1,S} +3 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -1012,25 +904,22 @@ Tmax = (6000,'K'), ), shortDesc = u"""T 9/92""", - longDesc = + longDesc = u""" T 9/92. C[C]=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 36, label = "CH2CHO", - molecule = + molecule = """ -1 C 1 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} +1 C 0 1 {2,S} {3,D} +2 C 1 2 {1,S} +3 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -1041,26 +930,23 @@ Tmax = (5000,'K'), ), shortDesc = u"""D05/83""", - longDesc = + longDesc = u""" D05/83 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH2]C=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 37, label = "CH2OCH", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {3,S} -3 O 0 {1,S} {2,S} +1 C 0 2 {2,S} {3,S} +2 C 1 1 {1,S} {3,S} +3 O 0 2 {1,S} {2,S} """, thermo = NASA( polynomials = [ @@ -1071,26 +957,23 @@ Tmax = (3000,'K'), ), shortDesc = u"""A12/04""", - longDesc = + longDesc = u""" A12/04 Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. [CH]1CO1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 38, label = "CH3CHO", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} +1 C 0 1 {2,S} {3,D} +2 C 0 3 {1,S} +3 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -1101,25 +984,22 @@ Tmax = (6000,'K'), ), shortDesc = u"""L 8/88""", - longDesc = + longDesc = u""" L 8/88. CC=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 39, label = "CH2OCH2", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} +1 C 0 2 {2,S} {3,S} +2 C 0 2 {1,S} {3,S} +3 O 0 2 {1,S} {2,S} """, thermo = NASA( polynomials = [ @@ -1130,26 +1010,23 @@ Tmax = (3000,'K'), ), shortDesc = u"""T 6/92""", - longDesc = + longDesc = u""" T 6/92 Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. C1CO1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 40, label = "C3H3", - molecule = + molecule = """ -1 C 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 C 1 2 {1,S} +3 C 0 1 {1,T} """, thermo = NASA( polynomials = [ @@ -1160,25 +1037,22 @@ Tmax = (6000,'K'), ), shortDesc = u"""T 5/97""", - longDesc = + longDesc = u""" T 5/97. C#C[CH2] Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 41, label = "pC3H4", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 C 0 3 {1,S} +3 C 0 1 {1,T} """, thermo = NASA( polynomials = [ @@ -1189,25 +1063,22 @@ Tmax = (6000,'K'), ), shortDesc = u"""T 2/90""", - longDesc = + longDesc = u""" T 2/90. C#CC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 42, label = "aC3H4", - molecule = + molecule = """ -1 C 0 {3,D} -2 C 0 {3,D} -3 C 0 {1,D} {2,D} +1 C 0 0 {2,D} {3,D} +2 C 0 2 {1,D} +3 C 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -1218,25 +1089,22 @@ Tmax = (6000,'K'), ), shortDesc = u"""L 8/89""", - longDesc = + longDesc = u""" L 8/89. C=C=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 43, label = "cC3H4", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,D} -3 C 0 {1,S} {2,D} +1 C 0 2 {2,S} {3,S} +2 C 0 1 {1,S} {3,D} +3 C 0 1 {1,S} {2,D} """, thermo = NASA( polynomials = [ @@ -1247,26 +1115,23 @@ Tmax = (5000,'K'), ), shortDesc = u"""T12/81""", - longDesc = + longDesc = u""" T12/81 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C1=CC1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 44, label = "aC3H5", - molecule = + molecule = """ -1 C 0 {2,S} {3,D} -2 C 1 {1,S} -3 C 0 {1,D} +1 C 0 1 {2,S} {3,D} +2 C 1 2 {1,S} +3 C 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -1277,26 +1142,23 @@ Tmax = (3000,'K'), ), shortDesc = u"""PD5/98""", - longDesc = + longDesc = u""" PD5/98 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH2]C=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 45, label = "CH3CCH2", - molecule = + molecule = """ -1 C 0 {3,S} -2 C 0 {3,D} -3 C 1 {1,S} {2,D} +1 C 1 0 {2,S} {3,D} +2 C 0 3 {1,S} +3 C 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -1307,26 +1169,23 @@ Tmax = (3000,'K'), ), shortDesc = u"""PD5/98""", - longDesc = + longDesc = u""" PD5/98 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C=[C]C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 46, label = "CH3CHCH", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 1 {2,D} +1 C 0 1 {2,S} {3,D} +2 C 0 3 {1,S} +3 C 1 1 {1,D} """, thermo = NASA( polynomials = [ @@ -1337,26 +1196,23 @@ Tmax = (3000,'K'), ), shortDesc = u"""PD5/98""", - longDesc = + longDesc = u""" PD5/98 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH]=CC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 47, label = "C3H6", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} +1 C 0 1 {2,S} {3,D} +2 C 0 3 {1,S} +3 C 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -1367,26 +1223,23 @@ Tmax = (5000,'K'), ), shortDesc = u"""120186""", - longDesc = + longDesc = u""" 120186 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C=CC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 48, label = "nC3H7", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 1 {1,S} +1 C 0 2 {2,S} {3,S} +2 C 0 3 {1,S} +3 C 1 2 {1,S} """, thermo = NASA( polynomials = [ @@ -1397,26 +1250,23 @@ Tmax = (3000,'K'), ), shortDesc = u"""P11/94""", - longDesc = + longDesc = u""" P11/94 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH2]CC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 49, label = "iC3H7", - molecule = + molecule = """ -1 C 0 {3,S} -2 C 0 {3,S} -3 C 1 {1,S} {2,S} +1 C 1 1 {2,S} {3,S} +2 C 0 3 {1,S} +3 C 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -1427,26 +1277,23 @@ Tmax = (3000,'K'), ), shortDesc = u"""P11/94""", - longDesc = + longDesc = u""" P11/94 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C[CH]C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 50, label = "C3H8", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +1 C 0 2 {2,S} {3,S} +2 C 0 3 {1,S} +3 C 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -1457,27 +1304,24 @@ Tmax = (3000,'K'), ), shortDesc = u"""P11/94""", - longDesc = + longDesc = u""" P11/94 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. CCC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 51, label = "CH2CHCO", - molecule = + molecule = """ -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 1 {1,S} {4,D} -4 O 0 {3,D} +1 C 0 1 {2,S} {3,D} +2 C 1 0 {1,S} {4,D} +3 C 0 2 {1,D} +4 O 0 2 {2,D} """, thermo = NASA( polynomials = [ @@ -1488,27 +1332,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C=C[C]=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 52, label = "C2H3CHO", - molecule = + molecule = """ -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 O 0 {2,D} +1 C 0 1 {2,S} {3,D} +2 C 0 1 {1,S} {4,D} +3 C 0 2 {1,D} +4 O 0 2 {2,D} """, thermo = NASA( polynomials = [ @@ -1519,27 +1360,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C=CC=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 53, label = "CH3CHOCH2", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 0 {1,S} {2,S} +1 C 0 1 {2,S} {3,S} {4,S} +2 C 0 2 {1,S} {3,S} +3 O 0 2 {1,S} {2,S} +4 C 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -1550,27 +1388,24 @@ Tmax = (3000,'K'), ), shortDesc = u"""T 6/92""", - longDesc = + longDesc = u""" T 6/92 Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. CC1CO1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 54, label = "CH3CH2CHO", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} {4,D} -4 O 0 {3,D} +1 C 0 2 {2,S} {3,S} +2 C 0 1 {1,S} {4,D} +3 C 0 3 {1,S} +4 O 0 2 {2,D} """, thermo = NASA( polynomials = [ @@ -1581,27 +1416,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. CCC=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 55, label = "CH3COCH3", - molecule = + molecule = """ -1 C 0 {3,S} -2 C 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 C 0 3 {1,S} +3 C 0 3 {1,S} +4 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -1612,26 +1444,23 @@ Tmax = (6000,'K'), ), shortDesc = u"""T 5/92""", - longDesc = + longDesc = u""" T 5/92. CC(C)=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 56, label = "C4H2", - molecule = + molecule = """ -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} -4 C 0 {2,T} +1 C 0 0 {2,S} {3,T} +2 C 0 0 {1,S} {4,T} +3 C 0 1 {1,T} +4 C 0 1 {2,T} """, thermo = NASA( polynomials = [ @@ -1642,27 +1471,24 @@ Tmax = (3000,'K'), ), shortDesc = u"""D11/99""", - longDesc = + longDesc = u""" D11/99 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C#CC#C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 57, label = "nC4H3", - molecule = + molecule = """ -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,T} -3 C 1 {1,D} -4 C 0 {2,T} +1 C 0 1 {2,S} {3,D} +2 C 0 0 {1,S} {4,T} +3 C 1 1 {1,D} +4 C 0 1 {2,T} """, thermo = NASA( polynomials = [ @@ -1673,27 +1499,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH]=CC#C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 58, label = "iC4H3", - molecule = + molecule = """ -1 C 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} +1 C 1 0 {2,S} {3,D} +2 C 0 0 {1,S} {4,T} +3 C 0 2 {1,D} +4 C 0 1 {2,T} """, thermo = NASA( polynomials = [ @@ -1704,27 +1527,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C#C[C]=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 59, label = "C4H4", - molecule = + molecule = """ -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} {4,T} -4 C 0 {3,T} +1 C 0 1 {2,S} {3,D} +2 C 0 0 {1,S} {4,T} +3 C 0 2 {1,D} +4 C 0 1 {2,T} """, thermo = NASA( polynomials = [ @@ -1735,27 +1555,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C#CC=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 60, label = "nC4H5", - molecule = + molecule = """ -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 C 1 {2,D} +1 C 0 1 {2,S} {3,D} +2 C 0 1 {1,S} {4,D} +3 C 0 2 {1,D} +4 C 1 1 {2,D} """, thermo = NASA( polynomials = [ @@ -1766,27 +1583,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH]=CC=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 61, label = "iC4H5", - molecule = + molecule = """ -1 C 0 {2,D} {4,S} -2 C 0 {1,D} -3 C 0 {4,D} -4 C 1 {1,S} {3,D} +1 C 0 1 {2,S} {3,D} +2 C 1 0 {1,S} {4,D} +3 C 0 2 {1,D} +4 C 0 2 {2,D} """, thermo = NASA( polynomials = [ @@ -1797,27 +1611,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C=[C]C=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 62, label = "C4H5-2", - molecule = + molecule = """ -1 C 0 {3,S} -2 C 1 {4,S} -3 C 0 {1,S} {4,T} -4 C 0 {2,S} {3,T} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 3 {1,S} +4 C 1 2 {2,S} """, thermo = NASA( polynomials = [ @@ -1828,27 +1639,24 @@ Tmax = (3000,'K'), ), shortDesc = u"""H6W/94""", - longDesc = + longDesc = u""" H6W/94 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH2]C#CC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 63, label = "c-C4H5", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 1 {1,S} {4,S} -4 C 0 {2,D} {3,S} +1 C 0 2 {2,S} {3,S} +2 C 0 1 {1,S} {4,D} +3 C 1 1 {1,S} {4,S} +4 C 0 1 {2,D} {3,S} """, thermo = NASA( polynomials = [ @@ -1859,27 +1667,24 @@ Tmax = (3000,'K'), ), shortDesc = u"""PUPM3""", - longDesc = + longDesc = u""" PUPM3 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH]1C=CC1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 64, label = "C4H6", - molecule = + molecule = """ -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 C 0 {2,D} +1 C 0 1 {2,S} {3,D} +2 C 0 1 {1,S} {4,D} +3 C 0 2 {1,D} +4 C 0 2 {2,D} """, thermo = NASA( polynomials = [ @@ -1890,27 +1695,24 @@ Tmax = (3000,'K'), ), shortDesc = u"""H6W/94""", - longDesc = + longDesc = u""" H6W/94 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C=CC=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 65, label = "C4H612", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {4,D} -3 C 0 {4,D} -4 C 0 {2,D} {3,D} +1 C 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 C 0 3 {1,S} +4 C 0 2 {2,D} """, thermo = NASA( polynomials = [ @@ -1921,27 +1723,24 @@ Tmax = (3000,'K'), ), shortDesc = u"""A 8/83""", - longDesc = + longDesc = u""" A 8/83 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C=C=CC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 66, label = "C4H6-2", - molecule = + molecule = """ -1 C 0 {3,S} -2 C 0 {4,S} -3 C 0 {1,S} {4,T} -4 C 0 {2,S} {3,T} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 3 {1,S} +4 C 0 3 {2,S} """, thermo = NASA( polynomials = [ @@ -1952,27 +1751,24 @@ Tmax = (3000,'K'), ), shortDesc = u"""A 8/83""", - longDesc = + longDesc = u""" A 8/83 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. CC#CC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 67, label = "C4H7", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 1 {1,S} -4 C 0 {2,D} +1 C 0 2 {2,S} {3,S} +2 C 0 1 {1,S} {4,D} +3 C 1 2 {1,S} +4 C 0 2 {2,D} """, thermo = NASA( polynomials = [ @@ -1983,27 +1779,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH2]CC=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 68, label = "iC4H7", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} -4 C 1 {2,S} +1 C 0 0 {2,S} {3,D} {4,S} +2 C 0 3 {1,S} +3 C 0 2 {1,D} +4 C 1 2 {1,S} """, thermo = NASA( polynomials = [ @@ -2014,27 +1807,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH2]C(=C)C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 69, label = "C4H81", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} {4,D} -4 C 0 {3,D} +1 C 0 2 {2,S} {3,S} +2 C 0 1 {1,S} {4,D} +3 C 0 3 {1,S} +4 C 0 2 {2,D} """, thermo = NASA( polynomials = [ @@ -2045,27 +1835,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""T 6/83""", - longDesc = + longDesc = u""" T 6/83 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C=CCC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 70, label = "C4H82", - molecule = + molecule = """ -1 C 0 {3,S} -2 C 0 {4,S} -3 C 0 {1,S} {4,D} -4 C 0 {2,S} {3,D} +1 C 0 1 {2,D} {3,S} +2 C 0 1 {1,D} {4,S} +3 C 0 3 {1,S} +4 C 0 3 {2,S} """, thermo = NASA( polynomials = [ @@ -2076,27 +1863,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""T 6/83""", - longDesc = + longDesc = u""" T 6/83 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. CC=CC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 71, label = "iC4H8", - molecule = + molecule = """ -1 C 0 {3,S} -2 C 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 C 0 3 {1,S} +3 C 0 3 {1,S} +4 C 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -2107,27 +1891,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""T 6/83""", - longDesc = + longDesc = u""" T 6/83 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C=C(C)C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 72, label = "pC4H9", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 1 {2,S} +1 C 0 2 {2,S} {3,S} +2 C 0 2 {1,S} {4,S} +3 C 0 3 {1,S} +4 C 1 2 {2,S} """, thermo = NASA( polynomials = [ @@ -2138,27 +1919,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH2]CCC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 73, label = "sC4H9", - molecule = + molecule = """ -1 C 0 {2,S} {4,S} -2 C 0 {1,S} -3 C 0 {4,S} -4 C 1 {1,S} {3,S} +1 C 0 2 {2,S} {3,S} +2 C 1 1 {1,S} {4,S} +3 C 0 3 {1,S} +4 C 0 3 {2,S} """, thermo = NASA( polynomials = [ @@ -2169,26 +1947,23 @@ Tmax = (6000,'K'), ), shortDesc = u"""T07/95""", - longDesc = + longDesc = u""" T07/95. C[CH]CC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 74, label = "iC4H9", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 1 {1,S} +1 C 0 1 {2,S} {3,S} {4,S} +2 C 0 3 {1,S} +3 C 0 3 {1,S} +4 C 1 2 {1,S} """, thermo = NASA( polynomials = [ @@ -2199,27 +1974,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH2]C(C)C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 75, label = "tC4H9", - molecule = + molecule = """ -1 C 0 {4,S} -2 C 0 {4,S} -3 C 0 {4,S} -4 C 1 {1,S} {2,S} {3,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 3 {1,S} +3 C 0 3 {1,S} +4 C 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -2230,27 +2002,24 @@ Tmax = (3000,'K'), ), shortDesc = u"""P11/94""", - longDesc = + longDesc = u""" P11/94 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C[C](C)C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 76, label = "C4H10", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +1 C 0 2 {2,S} {3,S} +2 C 0 2 {1,S} {4,S} +3 C 0 3 {1,S} +4 C 0 3 {2,S} """, thermo = NASA( polynomials = [ @@ -2261,27 +2030,24 @@ Tmax = (3000,'K'), ), shortDesc = u"""P11/94""", - longDesc = + longDesc = u""" P11/94 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. CCCC Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 77, label = "iC4H10", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} +1 C 0 1 {2,S} {3,S} {4,S} +2 C 0 3 {1,S} +3 C 0 3 {1,S} +4 C 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -2292,28 +2058,25 @@ Tmax = (3000,'K'), ), shortDesc = u"""P11/94""", - longDesc = + longDesc = u""" P11/94 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. CC(C)C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 78, label = "H2C4O", - molecule = + molecule = """ -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,D} {3,D} +2 C 0 0 {1,D} {4,D} +3 C 0 0 {1,D} {5,D} +4 C 0 2 {2,D} +5 O 0 2 {3,D} """, thermo = NASA( polynomials = [ @@ -2324,28 +2087,25 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C=C=C=C=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 79, label = "C4H4O", - molecule = + molecule = """ -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} {5,S} -4 C 0 {2,D} {5,S} -5 O 0 {3,S} {4,S} +1 C 0 1 {2,S} {3,D} +2 C 0 1 {1,S} {4,D} +3 C 0 1 {1,D} {5,S} +4 C 0 1 {2,D} {5,S} +5 O 0 2 {3,S} {4,S} """, thermo = NASA( polynomials = [ @@ -2356,27 +2116,24 @@ Tmax = (6000,'K'), ), shortDesc = u"""T03/97""", - longDesc = + longDesc = u""" T03/97. c1ccoc1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 80, label = "CH2CHCHCHO", - molecule = + molecule = """ -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 1 {1,S} -4 C 0 {2,S} {5,D} -5 O 0 {4,D} +1 C 0 1 {2,D} {3,S} +2 C 0 1 {1,D} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 1 2 {2,S} +5 O 0 2 {3,D} """, thermo = NASA( polynomials = [ @@ -2387,28 +2144,25 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH2]C=CC=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 81, label = "CH3CHCHCO", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 1 {3,S} {5,D} -5 O 0 {4,D} +1 C 0 1 {2,D} {3,S} +2 C 0 1 {1,D} {4,S} +3 C 1 0 {1,S} {5,D} +4 C 0 3 {2,S} +5 O 0 2 {3,D} """, thermo = NASA( polynomials = [ @@ -2419,28 +2173,25 @@ Tmax = (5000,'K'), ), shortDesc = u"""USC/07""", - longDesc = + longDesc = u""" USC/07 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. CC=C[C]=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 82, label = "C2H3CHOCH2", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {4,D} -4 C 0 {3,D} -5 O 0 {1,S} {2,S} +1 C 0 1 {2,S} {3,S} {4,S} +2 C 0 2 {1,S} {3,S} +3 O 0 2 {1,S} {2,S} +4 C 0 1 {1,S} {5,D} +5 C 0 2 {4,D} """, thermo = NASA( polynomials = [ @@ -2451,28 +2202,25 @@ Tmax = (3000,'K'), ), shortDesc = u"""A 8/83""", - longDesc = + longDesc = u""" A 8/83 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C=CC1CO1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 83, label = "C4H6O23", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {4,D} -4 C 0 {3,D} {5,S} -5 O 0 {2,S} {4,S} +1 C 0 2 {2,S} {3,S} +2 C 0 2 {1,S} {5,S} +3 C 0 1 {1,S} {4,D} +4 C 0 1 {3,D} {5,S} +5 O 0 2 {2,S} {4,S} """, thermo = NASA( polynomials = [ @@ -2483,27 +2231,24 @@ Tmax = (5000,'K'), ), shortDesc = u"""T 3/97""", - longDesc = + longDesc = u""" T 3/97. C1=COCC1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:48 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 84, label = "CH3CHCHCHO", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 0 {3,S} {5,D} -5 O 0 {4,D} +1 C 0 1 {2,D} {3,S} +2 C 0 1 {1,D} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 0 3 {2,S} +5 O 0 2 {3,D} """, thermo = NASA( polynomials = [ @@ -2514,28 +2259,25 @@ Tmax = (3000,'K'), ), shortDesc = u"""T 5/92""", - longDesc = + longDesc = u""" T 5/92 Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. CC=CC=O Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 85, label = "C4H6O25", - molecule = + molecule = """ -1 C 0 {3,S} {5,S} -2 C 0 {4,S} {5,S} -3 C 0 {1,S} {4,D} -4 C 0 {2,S} {3,D} -5 O 0 {1,S} {2,S} +1 C 0 2 {3,S} {5,S} +2 C 0 2 {4,S} {5,S} +3 C 0 1 {1,S} {4,D} +4 C 0 1 {2,S} {3,D} +5 O 0 2 {1,S} {2,S} """, thermo = NASA( polynomials = [ @@ -2546,28 +2288,25 @@ Tmax = (5000,'K'), ), shortDesc = u"""T 3/97""", - longDesc = + longDesc = u""" T 3/97. C1=CCOC1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 86, label = "C5H4O", - molecule = + molecule = """ -1 C 0 {2,S} {5,S} {6,D} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 0 {3,S} {5,D} -5 C 0 {1,S} {4,D} -6 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {6,D} +2 C 0 1 {1,S} {4,D} +3 C 0 1 {1,S} {5,D} +4 C 0 1 {2,D} {5,S} +5 C 0 1 {3,D} {4,S} +6 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -2578,28 +2317,25 @@ Tmax = (6000,'K'), ), shortDesc = u"""T 8/99""", - longDesc = + longDesc = u""" T 8/99. O=C1C=CC=C1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 87, label = "C5H5O(1,3)", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} {6,D} -3 C 1 {1,S} {5,S} -4 C 0 {2,S} {5,D} -5 C 0 {3,S} {4,D} -6 O 0 {2,D} +1 C 0 0 {2,S} {3,S} {6,D} +2 C 0 2 {1,S} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 1 1 {2,S} {5,S} +5 C 0 1 {3,D} {4,S} +6 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -2610,29 +2346,26 @@ Tmax = (3000,'K'), ), shortDesc = u"""DU0997""", - longDesc = + longDesc = u""" DU0997 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. O=C1C=C[CH]C1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 88, label = "C5H5O(2,4)", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} {6,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} {5,D} -4 C 0 {2,D} {5,S} -5 C 0 {3,D} {4,S} -6 O 1 {1,S} +1 C 0 1 {2,S} {3,S} {6,S} +2 C 0 1 {1,S} {4,D} +3 C 0 1 {1,S} {5,D} +4 C 0 1 {2,D} {5,S} +5 C 0 1 {3,D} {4,S} +6 O 1 2 {1,S} """, thermo = NASA( polynomials = [ @@ -2643,29 +2376,26 @@ Tmax = (3000,'K'), ), shortDesc = u"""D 9/97""", - longDesc = + longDesc = u""" D 9/97 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [O]C1C=CC=C1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 89, label = "C5H4OH", - molecule = + molecule = """ -1 C 0 {2,D} {3,S} {6,S} -2 C 0 {1,D} {4,S} -3 C 1 {1,S} {5,S} -4 C 0 {2,S} {5,D} -5 C 0 {3,S} {4,D} -6 O 0 {1,S} +1 C 0 0 {2,D} {3,S} {6,S} +2 C 0 1 {1,D} {4,S} +3 C 1 1 {1,S} {5,S} +4 C 0 1 {2,S} {5,D} +5 C 0 1 {3,S} {4,D} +6 O 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -2676,28 +2406,25 @@ Tmax = (6000,'K'), ), shortDesc = u"""T 8/99""", - longDesc = + longDesc = u""" T 8/99. OC1=CC=C[CH]1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 90, label = "C5H5OH", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} {6,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} {5,D} -4 C 0 {2,D} {5,S} -5 C 0 {3,D} {4,S} -6 O 0 {1,S} +1 C 0 1 {2,S} {3,S} {6,S} +2 C 0 1 {1,S} {4,D} +3 C 0 1 {1,S} {5,D} +4 C 0 1 {2,D} {5,S} +5 C 0 1 {3,D} {4,S} +6 O 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -2708,28 +2435,25 @@ Tmax = (3000,'K'), ), shortDesc = u"""HWZD99""", - longDesc = + longDesc = u""" HWZD99 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. OC1C=CC=C1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 91, label = "C5H5", - molecule = + molecule = """ -1 C 1 {2,S} {5,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 0 {3,S} {5,D} -5 C 0 {1,S} {4,D} +1 C 1 1 {2,S} {5,S} +2 C 0 1 {1,S} {3,D} +3 C 0 1 {2,D} {4,S} +4 C 0 1 {3,S} {5,D} +5 C 0 1 {1,S} {4,D} """, thermo = NASA( polynomials = [ @@ -2740,28 +2464,25 @@ Tmax = (2000,'K'), ), shortDesc = u"""T12/89""", - longDesc = + longDesc = u""" T12/89 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH]1C=CC=C1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 92, label = "C5H6", - molecule = + molecule = """ -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} {5,D} -4 C 0 {2,D} {5,S} -5 C 0 {3,D} {4,S} +1 C 0 2 {2,S} {3,S} +2 C 0 1 {1,S} {4,D} +3 C 0 1 {1,S} {5,D} +4 C 0 1 {2,D} {5,S} +5 C 0 1 {3,D} {4,S} """, thermo = NASA( polynomials = [ @@ -2772,27 +2493,24 @@ Tmax = (6000,'K'), ), shortDesc = u"""T 1/90""", - longDesc = + longDesc = u""" T 1/90. C1=CCC=C1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 93, label = "lC5H7", - molecule = + molecule = """ -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {5,D} -4 C 1 {2,S} -5 C 0 {3,D} +1 C 0 1 {2,D} {3,S} +2 C 0 1 {1,D} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 1 2 {2,S} +5 C 0 2 {3,D} """, thermo = NASA( polynomials = [ @@ -2803,29 +2521,26 @@ Tmax = (3000,'K'), ), shortDesc = u"""HWZD99""", - longDesc = + longDesc = u""" HWZD99 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH2]C=CC=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 94, label = "C6H2", - molecule = + molecule = """ -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 C 0 {1,S} {5,T} -4 C 0 {2,S} {6,T} -5 C 0 {3,T} -6 C 0 {4,T} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 0 {1,S} {5,T} +4 C 0 0 {2,S} {6,T} +5 C 0 1 {3,T} +6 C 0 1 {4,T} """, thermo = NASA( polynomials = [ @@ -2836,29 +2551,26 @@ Tmax = (3000,'K'), ), shortDesc = u"""D11/99""", - longDesc = + longDesc = u""" D11/99 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C#CC#CC#C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 95, label = "C6H3", - molecule = + molecule = """ -1 C 0 {2,S} {4,D} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {5,S} -4 C 1 {1,D} -5 C 0 {3,S} {6,T} -6 C 0 {5,T} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 0 0 {2,S} {6,T} +5 C 1 1 {3,D} +6 C 0 1 {4,T} """, thermo = NASA( polynomials = [ @@ -2869,29 +2581,26 @@ Tmax = (3000,'K'), ), shortDesc = u"""H6W/94""", - longDesc = + longDesc = u""" H6W/94 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. [CH]=CC#CC#C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 96, label = "l-C6H4", - molecule = + molecule = """ -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} {4,T} -4 C 0 {3,T} {5,S} -5 C 0 {4,S} {6,T} -6 C 0 {5,T} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 0 0 {2,S} {6,T} +5 C 0 2 {3,D} +6 C 0 1 {4,T} """, thermo = NASA( polynomials = [ @@ -2902,29 +2611,26 @@ Tmax = (3000,'K'), ), shortDesc = u"""H6W/94""", - longDesc = + longDesc = u""" H6W/94 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C#CC#CC=C Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 97, label = "o-C6H4", - molecule = + molecule = """ -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 1 {1,S} {5,S} -4 C 0 {2,D} {6,S} -5 C 0 {3,S} {6,T} -6 C 0 {4,S} {5,T} +1 C 1 1 {2,S} {3,S} +2 C 0 1 {1,S} {4,D} +3 C 1 1 {1,S} {5,S} +4 C 0 1 {2,D} {6,S} +5 C 0 0 {3,S} {6,T} +6 C 0 0 {4,S} {5,T} """, thermo = NASA( polynomials = [ @@ -2935,29 +2641,26 @@ Tmax = (3000,'K'), ), shortDesc = u"""D11/99""", - longDesc = + longDesc = u""" D11/99 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C1#CC=C[CH][CH]1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 98, label = "C6H5", - molecule = + molecule = """ -1 C 0 {2,S} {3,D} -2 C 1 {1,S} {4,S} -3 C 0 {1,D} {5,S} -4 C 0 {2,S} {6,D} -5 C 0 {3,S} {6,D} -6 C 0 {4,D} {5,D} +1 C 0 1 {2,S} {3,D} +2 C 1 1 {1,S} {4,S} +3 C 0 1 {1,D} {5,S} +4 C 0 1 {2,S} {6,D} +5 C 0 1 {3,S} {6,D} +6 C 0 0 {4,D} {5,D} """, thermo = NASA( polynomials = [ @@ -2968,29 +2671,26 @@ Tmax = (3000,'K'), ), shortDesc = u"""D11/99""", - longDesc = + longDesc = u""" D11/99 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C1=C[CH]C=CC=1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 99, label = "C6H6", - molecule = + molecule = """ -1 C 0 {2,D} {6,S} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} {5,S} -5 C 0 {4,S} {6,D} -6 C 0 {1,S} {5,D} +1 C 0 1 {2,D} {6,S} +2 C 0 1 {1,D} {3,S} +3 C 0 1 {2,S} {4,D} +4 C 0 1 {3,D} {5,S} +5 C 0 1 {4,S} {6,D} +6 C 0 1 {1,S} {5,D} """, thermo = NASA( polynomials = [ @@ -3001,30 +2701,27 @@ Tmax = (3000,'K'), ), shortDesc = u"""D11/99""", - longDesc = + longDesc = u""" D11/99 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. c1ccccc1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 100, label = "C6H5CH2", - molecule = + molecule = """ -1 C 0 {2,D} {3,S} {7,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {6,D} -4 C 0 {2,S} {5,D} -5 C 0 {4,D} {6,S} -6 C 0 {3,D} {5,S} -7 C 1 {1,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 1 {1,D} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 0 1 {2,S} {6,D} +5 C 0 1 {3,D} {6,S} +6 C 0 1 {4,D} {5,S} +7 C 1 2 {1,S} """, thermo = NASA( polynomials = [ @@ -3035,29 +2732,26 @@ Tmax = (6000,'K'), ), shortDesc = u"""T08/90""", - longDesc = + longDesc = u""" T08/90. [CH2]c1ccccc1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 101, label = "C6H5CH3", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {5,S} -4 C 0 {2,S} {7,D} -5 C 0 {3,S} {6,D} -6 C 0 {5,D} {7,S} -7 C 0 {4,D} {6,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 1 {1,D} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 0 1 {2,S} {6,D} +5 C 0 1 {3,D} {6,S} +6 C 0 1 {4,D} {5,S} +7 C 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -3068,30 +2762,27 @@ Tmax = (6000,'K'), ), shortDesc = u"""L 6/87""", - longDesc = + longDesc = u""" L 6/87. Cc1ccccc1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 102, label = "C6H5C2H", - molecule = + molecule = """ -1 C 0 {2,D} {3,S} {7,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {6,D} -4 C 0 {2,S} {5,D} -5 C 0 {4,D} {6,S} -6 C 0 {3,D} {5,S} -7 C 0 {1,S} {8,T} -8 C 0 {7,T} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 1 {1,D} {4,S} +3 C 0 1 {1,S} {6,D} +4 C 0 1 {2,S} {5,D} +5 C 0 1 {4,D} {6,S} +6 C 0 1 {3,D} {5,S} +7 C 0 0 {1,S} {8,T} +8 C 0 1 {7,T} """, thermo = NASA( polynomials = [ @@ -3102,30 +2793,27 @@ Tmax = (3000,'K'), ), shortDesc = u"""H6W/94""", - longDesc = + longDesc = u""" H6W/94 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. C#Cc1ccccc1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 103, label = "C6H5O", - molecule = + molecule = """ -1 C 0 {2,S} {6,S} {7,D} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 1 {3,S} {5,S} -5 C 0 {4,S} {6,D} -6 C 0 {1,S} {5,D} -7 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {7,D} +2 C 0 1 {1,S} {4,D} +3 C 0 1 {1,S} {5,D} +4 C 0 1 {2,D} {6,S} +5 C 0 1 {3,D} {6,S} +6 C 1 1 {4,S} {5,S} +7 O 0 2 {1,D} """, thermo = NASA( polynomials = [ @@ -3136,29 +2824,26 @@ Tmax = (6000,'K'), ), shortDesc = u"""T05/02""", - longDesc = + longDesc = u""" T05/02. O=C1C=C[CH]C=C1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 104, label = "C6H5OH", - molecule = + molecule = """ -1 C 0 {2,D} {3,S} {7,S} -2 C 0 {1,D} {5,S} -3 C 0 {1,S} {6,D} -4 C 0 {5,D} {6,S} -5 C 0 {2,S} {4,D} -6 C 0 {3,D} {4,S} -7 O 0 {1,S} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 1 {1,D} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 0 1 {2,S} {6,D} +5 C 0 1 {3,D} {6,S} +6 C 0 1 {4,D} {5,S} +7 O 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -3169,31 +2854,28 @@ Tmax = (5000,'K'), ), shortDesc = u"""L 4/84""", - longDesc = + longDesc = u""" L 4/84 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. Oc1ccccc1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 105, label = "C6H4O2", - molecule = + molecule = """ -1 C 0 {2,D} {6,S} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,S} {7,D} -4 C 0 {3,S} {5,D} -5 C 0 {4,D} {6,S} -6 C 0 {1,S} {5,S} {8,D} -7 O 0 {3,D} -8 O 0 {6,D} +1 C 0 1 {2,D} {6,S} +2 C 0 1 {1,D} {3,S} +3 C 0 0 {2,S} {4,S} {7,D} +4 C 0 1 {3,S} {5,D} +5 C 0 1 {4,D} {6,S} +6 C 0 0 {1,S} {5,S} {8,D} +7 O 0 2 {3,D} +8 O 0 2 {6,D} """, thermo = NASA( polynomials = [ @@ -3204,31 +2886,28 @@ Tmax = (5000,'K'), ), shortDesc = u"""PUML96""", - longDesc = + longDesc = u""" PUML96 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. O=C1C=CC(=O)C=C1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 106, label = "C6H5CO", - molecule = + molecule = """ -1 C 0 {2,D} {3,S} {7,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {6,D} -4 C 0 {2,S} {5,D} -5 C 0 {4,D} {6,S} -6 C 0 {3,D} {5,S} -7 C 1 {1,S} {8,D} -8 O 0 {7,D} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 1 {1,D} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 0 1 {2,S} {6,D} +5 C 0 1 {3,D} {6,S} +6 C 0 1 {4,D} {5,S} +7 C 1 0 {1,S} {8,D} +8 O 0 2 {7,D} """, thermo = NASA( polynomials = [ @@ -3239,31 +2918,28 @@ Tmax = (2500,'K'), ), shortDesc = u"""EST/BUR P 1/93""", - longDesc = + longDesc = u""" EST/BUR P 1/93 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. O=[C]c1ccccc1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 107, label = "C6H5CHO", - molecule = + molecule = """ -1 C 0 {2,D} {3,S} {7,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {6,D} -4 C 0 {2,S} {5,D} -5 C 0 {4,D} {6,S} -6 C 0 {3,D} {5,S} -7 C 0 {1,S} {8,D} -8 O 0 {7,D} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 1 {1,D} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 0 1 {2,S} {6,D} +5 C 0 1 {3,D} {6,S} +6 C 0 1 {4,D} {5,S} +7 C 0 1 {1,S} {8,D} +8 O 0 2 {7,D} """, thermo = NASA( polynomials = [ @@ -3274,31 +2950,28 @@ Tmax = (5000,'K'), ), shortDesc = u"""L 3/86""", - longDesc = + longDesc = u""" L 3/86 Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. O=Cc1ccccc1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 108, label = "C6H5CH2OH", - molecule = + molecule = """ -1 C 0 {2,S} {8,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {5,S} -4 C 0 {2,S} {7,D} -5 C 0 {3,S} {6,D} -6 C 0 {5,D} {7,S} -7 C 0 {4,D} {6,S} -8 O 0 {1,S} +1 C 0 0 {2,D} {3,S} {6,S} +2 C 0 1 {1,D} {4,S} +3 C 0 1 {1,S} {5,D} +4 C 0 1 {2,S} {7,D} +5 C 0 1 {3,D} {7,S} +6 C 0 2 {1,S} {8,S} +7 C 0 1 {4,D} {5,S} +8 O 0 3 {6,S} """, thermo = NASA( polynomials = [ @@ -3309,30 +2982,27 @@ Tmax = (6000,'K'), ), shortDesc = u"""L 7/87""", - longDesc = + longDesc = u""" L 7/87. OCc1ccccc1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 109, label = "OC6H4CH3", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {5,S} -4 C 1 {2,S} {7,S} -5 C 0 {3,S} {6,S} {8,D} -6 C 0 {5,S} {7,D} -7 C 0 {4,S} {6,D} -8 O 0 {5,D} +1 C 0 0 {3,D} {4,S} {7,S} +2 C 0 0 {3,S} {5,S} {8,D} +3 C 0 1 {1,D} {2,S} +4 C 1 1 {1,S} {6,S} +5 C 0 1 {2,S} {6,D} +6 C 0 1 {4,S} {5,D} +7 C 0 3 {1,S} +8 O 0 2 {2,D} """, thermo = NASA( polynomials = [ @@ -3343,31 +3013,28 @@ Tmax = (2500,'K'), ), shortDesc = u"""EST/BUR P 1/93""", - longDesc = + longDesc = u""" EST/BUR P 1/93 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. CC1=CC(=O)C=C[CH]1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 110, label = "HOC6H4CH3", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {4,D} {5,S} -3 C 0 {4,S} {6,D} {8,S} -4 C 0 {2,D} {3,S} -5 C 0 {2,S} {7,D} -6 C 0 {3,D} {7,S} -7 C 0 {5,D} {6,S} -8 O 0 {3,S} +1 C 0 0 {3,D} {4,S} {7,S} +2 C 0 0 {3,S} {5,D} {8,S} +3 C 0 1 {1,D} {2,S} +4 C 0 1 {1,S} {6,D} +5 C 0 1 {2,D} {6,S} +6 C 0 1 {4,D} {5,S} +7 C 0 3 {1,S} +8 O 0 3 {2,S} """, thermo = NASA( polynomials = [ @@ -3378,29 +3045,26 @@ Tmax = (6000,'K'), ), shortDesc = u"""AVG CRESOL6/87""", - longDesc = + longDesc = u""" AVG CRESOL6/87. Cc1cccc(O)c1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) entry( index = 111, label = "C6H4CH3", - molecule = + molecule = """ -1 C 0 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {2,D} {5,S} -4 C 1 {2,S} {6,S} -5 C 0 {3,S} {7,D} -6 C 0 {4,S} {7,D} -7 C 0 {5,D} {6,D} +1 C 0 0 {2,D} {3,S} {7,S} +2 C 0 1 {1,D} {4,S} +3 C 1 1 {1,S} {5,S} +4 C 0 1 {2,S} {6,D} +5 C 0 1 {3,S} {6,D} +6 C 0 0 {4,D} {5,D} +7 C 0 3 {1,S} """, thermo = NASA( polynomials = [ @@ -3411,15 +3075,12 @@ Tmax = (2500,'K'), ), shortDesc = u"""P 1/93""", - longDesc = + longDesc = u""" P 1/93 Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. CC1=CC=C=C[CH]1 Imported from USC-Mech ii thermdat.txt. """, - history = [ - ("Thu Aug 8 17:29:49 2013","Richard West ","action","""Richard West imported this entry from USC-Mech ii thermdat.txt"""), - ], ) diff --git a/input/thermo/libraries/primaryAbrahamLibrary.py b/input/thermo/libraries/primaryAbrahamLibrary.py new file mode 100644 index 0000000000..bbaab671ab --- /dev/null +++ b/input/thermo/libraries/primaryAbrahamLibrary.py @@ -0,0 +1,40 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "primaryAbrahamLibrary" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 1, + label = "O2", + molecule = +""" +1 O 1 2 {2,S} +2 O 1 2 {1,S} +""", + thermo = u'0.0', + shortDesc = u"""0.0 0.0 -0.723 0.0 0.191 !experimental descriptors for molecular oxygen""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "HOJ", + molecule = +""" +1 O 1 2 {2,S} +2 H 0 0 {1,S} +""", + thermo = u'0.524', + shortDesc = u"""0.378 0.309 0.802 0.348 0.146 !descriptors for H2O but with the contribution of 1 OH group to A""", + longDesc = +u""" + +""", +) + diff --git a/input/thermo/libraries/primaryAbrahamLibrary.py.broken b/input/thermo/libraries/primaryAbrahamLibrary.py.broken index 9487175556..0bc03981f3 100644 --- a/input/thermo/libraries/primaryAbrahamLibrary.py.broken +++ b/input/thermo/libraries/primaryAbrahamLibrary.py.broken @@ -6,8 +6,6 @@ shortDesc = u"" longDesc = u""" """ -recommended = False - entry( index = 1, label = "O2", @@ -22,9 +20,6 @@ entry( u""" """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) entry( @@ -40,8 +35,5 @@ entry( u""" """, - history = [ - ("Wed Jun 1 12:02:47 2011","Josh Allen ","action","""jwallen imported this entry from the old RMG database."""), - ], ) diff --git a/input/thermo/libraries/primaryThermoLibrary.py b/input/thermo/libraries/primaryThermoLibrary.py index 29d2c876a1..8f109f1c73 100644 --- a/input/thermo/libraries/primaryThermoLibrary.py +++ b/input/thermo/libraries/primaryThermoLibrary.py @@ -6,15 +6,13 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "H2", molecule = """ -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -27,9 +25,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -37,7 +32,7 @@ label = "H", molecule = """ -1 H 1 +1 H 1 0 """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -50,9 +45,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -60,8 +52,8 @@ label = "O2", molecule = """ -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -74,33 +66,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], -) - -entry( - index = 4, - label = "OH", - molecule = -""" -1 O 1 {2,S} -2 H 0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.1402,7.0675,7.0458,7.0581,7.1493,7.3353,7.8741],'cal/(mol*K)'), - H298 = (9.4021,'kcal/mol'), - S298 = (43.9063,'cal/(mol*K)'), - ), - shortDesc = u"""taken from GRI-Mech 3.0 species s00010102""", - longDesc = -u""" - -""", - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -108,10 +73,10 @@ label = "CO3s1", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {1,S} {3,S} +1 C 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -124,9 +89,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -134,10 +96,10 @@ label = "CO3t1", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 O 1 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 O 1 2 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -150,9 +112,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -160,10 +119,10 @@ label = "CO3t2", molecule = """ -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 O 1 2 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -176,9 +135,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -186,11 +142,11 @@ label = "cyclopropene12diyl", molecule = """ -1 C 1 {2,D} {3,S} -2 C 1 {1,D} {3,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 0 {1,S} {3,D} +3 C 1 0 {1,S} {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -203,9 +159,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -213,10 +166,10 @@ label = "cyclopropynylidyne", molecule = """ -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {3,S} -3 C 1 {1,S} {2,S} {4,S} -4 H 0 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {3,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -229,9 +182,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -239,10 +189,10 @@ label = "OCCO(S)", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 C 0 0 {2,D} {3,D} +2 C 0 0 {1,D} {4,D} +3 O 0 2 {1,D} +4 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -255,9 +205,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -265,10 +212,10 @@ label = "OCCO", molecule = """ -1 O 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 O 1 2 {1,S} +4 O 1 2 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -281,9 +228,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -291,11 +235,11 @@ label = "C3H2", molecule = """ -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} {4,S} -3 C 0 {1,S} {2,D} {5,S} -4 H 0 {2,S} -5 H 0 {3,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 C 2S 0 {1,S} {2,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -308,9 +252,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -318,8 +259,8 @@ label = "S2", molecule = """ -1 S 1 {2,S} -2 S 1 {1,S} +1 S 1 2 {2,S} +2 S 1 2 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -332,9 +273,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -342,9 +280,9 @@ label = "HCS", molecule = """ -1 C 1 {2,D} {3,S} -2 S 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 S 0 2 {1,D} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -357,9 +295,6 @@ u""" """, - history = [ - ("Thu Nov 15 12:27:50 2012","Josh Allen ","action","""Josh Allen imported this entry from the old RMG database."""), - ], ) entry( @@ -367,15 +302,15 @@ label = "Ar", molecule = """ -1 Ar 0 +1 Ar 0 4 """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366]), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.366], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.366], Tmin=(1000,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -389,10 +324,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -400,16 +331,16 @@ label = "N2", molecule = """ -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[3.29868,0.00140824,-3.96322e-06,5.64152e-09,-2.44485e-12,-1020.9,3.95037]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[2.92664,0.00148798,-5.68476e-07,1.0097e-10,-6.75335e-15,-922.798,5.98053]), + NASAPolynomial(coeffs=[3.29868,0.00140824,-3.96322e-06,5.64152e-09,-2.44485e-12,-1020.9,3.95037], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.92664,0.00148798,-5.68476e-07,1.0097e-10,-6.75335e-15,-922.798,5.98053], Tmin=(1000,'K'), Tmax=(5000,'K')), ], - Tmin = (298,"K"), - Tmax = (5000,"K"), + Tmin = (298,'K'), + Tmax = (5000,'K'), ), reference = Reference(authors=["G. P. Smith", "D. M. Golden", "M. Frenklach", "N. W. Moriarty", "B. Eiteneer", "M. Goldenberg", "C. T. Bowman", "R. K. Hanson", "S. Song", "W. C. Gardiner, Jr.", "V. V. Lissianski", "Z. Qin."], title='GRI-Mech 3.0.', year="1999", url="http://www.me.berkeley.edu/gri-mech/version30/text30.html"), referenceType = "review", @@ -423,10 +354,6 @@ introduces less error than not using the thermo at all, so the range has been extended to 298K. """, - history = [ - ("Tue May 24 11:29:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ("Sat Jun 11 11:51:00 2011","Richard West ","action","""Changed the Tmin from 300K to 298K."""), - ], ) entry( @@ -434,26 +361,21 @@ label = "He", molecule = """ -1 He 0 +1 He 0 1 """, thermo = NASA( polynomials = [ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.5,0,0,0,0,-745.375,0.9287]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[2.5,0,0,0,0,-745.375,0.9287]), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.9287], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.9287], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" """, - history = [ - ("Thu Sep 22 15:44:29 2011","Josh Allen ","action","""jwallen added this entry to the database."""), - ], ) entry( @@ -469,8 +391,6 @@ H298 = (200.397,'kcal/mol'), S298 = (33.393,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -478,9 +398,6 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -496,8 +413,6 @@ H298 = (171.336,'kcal/mol'), S298 = (35.576,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -505,9 +420,6 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -521,12 +433,10 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.089,8.316,8.622,8.990,9.787,10.502,11.832],'cal/(mol*K)'), + Cpdata = ([8.089,8.316,8.622,8.99,9.787,10.502,11.832],'cal/(mol*K)'), H298 = (102.541,'kcal/mol'), S298 = (45.197,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -534,9 +444,6 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -550,12 +457,10 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.342,8.610,8.914,9.238,9.893,10.500,11.680],'cal/(mol*K)'), + Cpdata = ([8.342,8.61,8.914,9.238,9.893,10.5,11.68],'cal/(mol*K)'), H298 = (93.559,'kcal/mol'), S298 = (46.636,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -563,9 +468,6 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -582,11 +484,9 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([8.621,9.648,10.941,12.344,14.887,16.967,20.535],'cal/(mol*K)'), - H298 = (17.814,'kcal/mol'), + H298 = (-17.814,'kcal/mol'), S298 = (44.473,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -594,9 +494,6 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -609,12 +506,10 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.950,6.945,6.963,7.006,7.713,7.387,7.891],'cal/(mol*K)'), + Cpdata = ([6.95,6.945,6.962,7.006,7.173,7.387,7.891],'cal/(mol*K)'), H298 = (85.753,'kcal/mol'), S298 = (43.265,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -622,9 +517,6 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -642,8 +534,6 @@ H298 = (44.467,'kcal/mol'), S298 = (46.516,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -651,9 +541,6 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -672,8 +559,6 @@ H298 = (-10.889,'kcal/mol'), S298 = (45.986,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -681,9 +566,6 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -696,11 +578,9 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([4.968,4.968,4.968,4.968,4.968,4.968,4.968],'cal/(mol*K)'), - H298 = (104.810,'kcal/mol'), - S298 = (34.250,'cal/(mol*K)'), + H298 = (104.81,'kcal/mol'), + S298 = (34.25,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -708,9 +588,6 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -726,8 +603,6 @@ H298 = (59.567,'kcal/mol'), S298 = (36.433,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -735,9 +610,6 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -750,12 +622,10 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.954,6.946,6.951,6.973,7.080,7.251,7.719],'cal/(mol*K)'), - H298 = (8.963,'kcal/mol'), - S298 = (42.581,'cal/(mol*K)'), + Cpdata = ([6.954,6.946,6.951,6.973,7.08,7.251,7.719],'cal/(mol*K)'), + H298 = (8.863,'kcal/mol'), + S298 = (43.958,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -763,9 +633,6 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( @@ -779,12 +646,10 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.038,8.180,8.379,8.624,9.195,9.766,11.019],'cal/(mol*K)'), + Cpdata = ([8.038,8.18,8.379,8.624,9.195,9.766,11.019],'cal/(mol*K)'), H298 = (-57.797,'kcal/mol'), S298 = (45.084,'cal/(mol*K)'), ), - reference = None, - referenceType = "", shortDesc = u"""""", longDesc = u""" @@ -792,31 +657,24 @@ level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) - - entry( index = 30, label = "Cl2", molecule = """ -1 Cl 0 {2,S} -2 Cl 0 {1,S} +1 Cl 0 3 {2,S} +2 Cl 0 3 {1,S} """, thermo = NASA( - polynomials=[ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.73638,0.00783526,-1.45105e-05,1.25731e-08,-4.13247e-12,-1058.8,9.44557]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[4.74728,-0.000488582,2.68445e-07,-2.43476e-11,-1.03683e-15,-1511.02,-0.344539]), + polynomials = [ + NASAPolynomial(coeffs=[2.73638,0.00783526,-1.45105e-05,1.25731e-08,-4.13247e-12,-1058.8,9.44557], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.74728,-0.000488582,2.68445e-07,-2.43476e-11,-1.03683e-15,-1511.02,-0.344539], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), - reference = None, - referenceType = "", shortDesc = u"""Burcat Thermo Data""", longDesc = u""" @@ -825,9 +683,6 @@ REFERENCE ELEMENT REF=Gurvich 1989 V1 py.1 p.177 HF298=0.00 kcal Max Lst Sq Error Cp @ 6000 **1.26%** (Cp @ 700 K 0.08%) """, - history = [ - ("Tue Sep 17 12:44:29 2013","Connie Gao ","action","""connieg added this entry to the database."""), - ], ) entry( @@ -835,18 +690,16 @@ label = "Cl", molecule = """ -1 Cl 1 +1 Cl 1 3 """, thermo = NASA( - polynomials=[ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[2.26062,0.00154154,-6.80284e-07,-1.59973e-09,1.15417e-12,13855.3,6.57021]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[2.94658,-0.000385985,1.36139e-07,-2.17033e-11,1.28751e-15,13697,3.1133]), + polynomials = [ + NASAPolynomial(coeffs=[2.26062,0.00154154,-6.80284e-07,-1.59973e-09,1.15417e-12,13855.3,6.57021], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.94658,-0.000385985,1.36139e-07,-2.17033e-11,1.28751e-15,13697,3.1133], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), - reference = None, - referenceType = "", shortDesc = u"""Burcat Thermo Data""", longDesc = u""" @@ -855,9 +708,6 @@ HF298=121.302+/-0.008 kJ HF0=119.633+/- 0.008 kJ REF=JANAF {HF298=121.302 +/-0.002 kJ REF=ATcT A} """, - history = [ - ("Tue Sep 17 12:44:29 2013","Connie Gao ","action","""connieg added this entry to the database."""), - ], ) entry( @@ -865,19 +715,17 @@ label = "HCl", molecule = """ -1 Cl 0 {2,S} -2 H 0 {1,S} +1 Cl 0 3 {2,S} +2 H 0 0 {1,S} """, thermo = NASA( - polynomials=[ - NASAPolynomial(Tmin=(200,"K"), Tmax=(1000,"K"), coeffs=[3.46376,0.000476484,-2.00301e-06,3.31714e-09,-1.44958e-12,-12144.4,2.66428]), - NASAPolynomial(Tmin=(1000,"K"), Tmax=(6000,"K"), coeffs=[2.75758,0.00145387,-4.79647e-07,7.77909e-11,-4.79574e-15,-11913.8,6.52197]), + polynomials = [ + NASAPolynomial(coeffs=[3.46376,0.000476484,-2.00301e-06,3.31714e-09,-1.44958e-12,-12144.4,2.66428], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.75758,0.00145387,-4.79647e-07,7.77909e-11,-4.79574e-15,-11913.8,6.52197], Tmin=(1000,'K'), Tmax=(6000,'K')), ], - Tmin = (200,"K"), - Tmax = (6000,"K"), + Tmin = (200,'K'), + Tmax = (6000,'K'), ), - reference = None, - referenceType = "", shortDesc = u"""Burcat Thermo Data""", longDesc = u""" @@ -887,8 +735,5 @@ HF298=-92.31 kJ {HF298=-92.17+/-0.006 kJ REF=ATcT C} Max Lst Sq Error Cp @ 6000 K 0.17% """, - history = [ - ("Tue Sep 17 12:44:29 2013","Connie Gao ","action","""connieg added this entry to the database."""), - ], ) diff --git a/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py b/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py index a78c6ff75b..e2f819f6e1 100644 --- a/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py +++ b/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py @@ -6,64 +6,59 @@ longDesc = u""" """ -recommended = False - entry( index = 3, label = "CH2(S)", - molecule = """ -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} + molecule = +""" +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.09,8.32,8.62,8.99,9.79,10.50,11.83],'cal/(mol*K)'), - H298 = (102.30,'kcal/mol'), + Cpdata = ([8.09,8.32,8.62,8.99,9.79,10.5,11.83],'cal/(mol*K)'), + H298 = (102.3,'kcal/mol'), S298 = (45.19,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 4, label = "CH2(T)", - molecule = """ -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} + molecule = +""" +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.34,8.61,8.91,9.24,9.89,10.50,11.68],'cal/(mol*K)'), + Cpdata = ([8.34,8.61,8.91,9.24,9.89,10.5,11.68],'cal/(mol*K)'), H298 = (93.88,'kcal/mol'), S298 = (46.64,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 5, label = "CH3", - molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} + molecule = +""" +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -74,22 +69,20 @@ shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 6, label = "CH4", - molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -100,268 +93,247 @@ shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 7, label = "OH", - molecule = """ -1 O 1 {2,S} -2 H 0 {1,S} + molecule = +""" +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([6.95,6.95,6.95,6.97,7.08,7.25,7.72],'cal/(mol*K)'), H298 = (8.76,'kcal/mol'), - S298 = (42.58,'cal/(mol*K)'), + S298 = (43.96,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC === +! NOTE THAT multiplicity = 4 because we do not account for the spin orbit coupling; hence 2 for spin degeneracy and 2 for spatial degeneracy. """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 8, label = "H2O", - molecule = """ -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} + molecule = +""" +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.04,8.18,8.38,8.62,9.20,9.77,11.02],'cal/(mol*K)'), + Cpdata = ([8.04,8.18,8.38,8.62,9.2,9.77,11.02],'cal/(mol*K)'), H298 = (-58.08,'kcal/mol'), S298 = (45.08,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 9, label = "CO", - molecule = """ -1 C 2T {2,D} -2 O 0 {1,D} + molecule = +""" +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([6.95,7.02,7.12,7.26,7.58,7.86,8.35],'cal/(mol*K)'), H298 = (-26.31,'kcal/mol'), - S298 = (47.20,'cal/(mol*K)'), + S298 = (47.2,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 10, label = "HCO", - molecule = """ -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} + molecule = +""" +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.28,8.68,9.18,9.70,10.62,11.34,12.48],'cal/(mol*K)'), + Cpdata = ([8.28,8.68,9.18,9.7,10.62,11.34,12.48],'cal/(mol*K)'), H298 = (10.02,'kcal/mol'), S298 = (52.21,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 11, label = "CH2O", - molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} + molecule = +""" +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([8.52,9.35,10.36,11.42,13.24,14.67,16.93],'cal/(mol*K)'), - H298 = (-26.30,'kcal/mol'), + H298 = (-26.3,'kcal/mol'), S298 = (52.23,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 12, label = "HCOH(S)", - molecule = """ -1 C 2S {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} + molecule = +""" +1 C 2S 0 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.80,9.89,11.16,12.37,14.34,15.80,17.89],'cal/(mol*K)'), + Cpdata = ([8.8,9.89,11.16,12.37,14.34,15.8,17.89],'cal/(mol*K)'), H298 = (25.99,'kcal/mol'), S298 = (53.75,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 14, label = "CH3O", - molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.92,11.56,13.22,14.75,17.21,19.05,21.90],'cal/(mol*K)'), + Cpdata = ([9.92,11.56,13.22,14.75,17.21,19.05,21.9],'cal/(mol*K)'), H298 = (4.86,'kcal/mol'), S298 = (54.47,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 15, label = "CH2OH", - molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} + molecule = +""" +1 C 1 0 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.47,12.95,14.27,15.41,17.28,18.70,20.94],'cal/(mol*K)'), + Cpdata = ([11.47,12.95,14.27,15.41,17.28,18.7,20.94],'cal/(mol*K)'), H298 = (-3.84,'kcal/mol'), S298 = (58.18,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 16, label = "CH3OH", - molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([10.91,12.61,14.34,15.99,18.85,21.11,24.85],'cal/(mol*K)'), H298 = (-48.23,'kcal/mol'), - S298 = (57.40,'cal/(mol*K)'), + S298 = (57.4,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 18, label = "HO2", - molecule = """ -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} + molecule = +""" +1 O 1 2 {2,S} +2 O 0 2 {1,S} {3,S} +3 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.38,8.86,9.37,9.86,10.69,11.30,12.28],'cal/(mol*K)'), + Cpdata = ([8.38,8.86,9.37,9.86,10.69,11.3,12.28],'cal/(mol*K)'), H298 = (2.85,'kcal/mol'), S298 = (54.68,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 19, label = "HOOH", - molecule = """ -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} + molecule = +""" +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -372,251 +344,231 @@ shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 20, label = "CO2", - molecule = """ -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} + molecule = +""" +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([8.86,9.86,10.64,11.27,12.25,12.93,13.82],'cal/(mol*K)'), H298 = (-93.92,'kcal/mol'), - S298 = (52.45,'cal/(mol*K)'), + S298 = (51.07,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 21, label = "HOCO", - molecule = """ -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 H 0 {3,S} + molecule = +""" +1 C 1 0 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.19,12.82,14.01,14.88,16.16,17.00,17.94],'cal/(mol*K)'), - H298 = (-43.80,'kcal/mol'), + Cpdata = ([11.19,12.82,14.01,14.88,16.16,17,17.94],'cal/(mol*K)'), + H298 = (-43.8,'kcal/mol'), S298 = (60.25,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 22, label = "formyloxy", - molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 H 0 {1,S} + molecule = +""" +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 1 2 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.41,12.76,13.87,14.80,16.22,17.21,18.49],'cal/(mol*K)'), + Cpdata = ([11.41,12.76,13.87,14.8,16.22,17.21,18.49],'cal/(mol*K)'), H298 = (-30.36,'kcal/mol'), S298 = (61.15,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 23, label = "formic_acid", - molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} + molecule = +""" +1 C 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {1,S} +5 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.04,13.15,15.17,16.90,19.43,21.14,23.31],'cal/(mol*K)'), + Cpdata = ([11.04,13.15,15.17,16.9,19.43,21.14,23.31],'cal/(mol*K)'), H298 = (-90.45,'kcal/mol'), S298 = (59.54,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 24, label = "CH3OO", - molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} + molecule = +""" +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 1 2 {2,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.33,14.37,16.28,17.99,20.80,22.96,26.30],'cal/(mol*K)'), + Cpdata = ([12.33,14.37,16.28,17.99,20.8,22.96,26.3],'cal/(mol*K)'), H298 = (3.33,'kcal/mol'), S298 = (64.49,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 26, label = "CH3OOH", - molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} + molecule = +""" +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.42,15.67,17.71,19.52,22.55,24.90,28.71],'cal/(mol*K)'), + Cpdata = ([13.42,15.67,17.71,19.52,22.55,24.9,28.71],'cal/(mol*K)'), H298 = (-30.69,'kcal/mol'), S298 = (62.98,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 35, label = "HC2", - molecule = """ -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} + molecule = +""" +1 C 1 0 {2,T} +2 C 0 0 {1,T} {3,S} +3 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([10.23,10.59,10.89,11.17,11.72,12.21,13.19],'cal/(mol*K)'), - H298 = (135.60,'kcal/mol'), + H298 = (135.6,'kcal/mol'), S298 = (51.43,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 36, label = "C2H2", - molecule = """ -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} + molecule = +""" +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.21,11.55,12.69,13.60,15.02,16.08,17.75],'cal/(mol*K)'), + Cpdata = ([10.21,11.55,12.69,13.6,15.02,16.08,17.75],'cal/(mol*K)'), H298 = (54.53,'kcal/mol'), S298 = (47.81,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 38, label = "H2CC(S)", - molecule = """ -1 C 2S {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} + molecule = +""" +1 C 0 0 {2,D} {3,S} {4,S} +2 C 2S 0 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.50,11.47,12.33,13.11,14.41,15.44,17.17],'cal/(mol*K)'), + Cpdata = ([10.5,11.47,12.33,13.11,14.41,15.44,17.17],'cal/(mol*K)'), H298 = (98.44,'kcal/mol'), S298 = (53.15,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 40, label = "C2H3", - molecule = """ -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} + molecule = +""" +1 C 0 0 {2,D} {3,S} {4,S} +2 C 1 0 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -627,49 +579,45 @@ shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 41, label = "CCH3", - molecule = """ -1 C 3 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 3Q 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.46,12.19,13.80,15.22,17.55,19.32,22.02],'cal/(mol*K)'), + Cpdata = ([10.46,12.19,13.8,15.22,17.55,19.32,22.02],'cal/(mol*K)'), H298 = (120.41,'kcal/mol'), S298 = (55.71,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 42, label = "C2H4", - molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} + molecule = +""" +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -680,51 +628,47 @@ shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 44, label = "CHCH3(S)", - molecule = """ -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {4,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 2S 0 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.74,15.06,16.56,18.00,20.43,22.37,25.58],'cal/(mol*K)'), + Cpdata = ([13.74,15.06,16.56,18,20.43,22.37,25.58],'cal/(mol*K)'), H298 = (88.33,'kcal/mol'), S298 = (89.73,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 46, label = "C2H5", - molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} + molecule = +""" +1 C 1 0 {2,S} {3,S} {4,S} +2 C 0 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -735,25 +679,23 @@ shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 47, label = "C2H6", - molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -764,45 +706,41 @@ shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 49, label = "C2O(T)", - molecule = """ -1 C 2T {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} + molecule = +""" +1 C 2T 0 {2,D} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.30,11.13,11.72,12.22,12.98,13.50,14.16],'cal/(mol*K)'), + Cpdata = ([10.3,11.13,11.72,12.22,12.98,13.5,14.16],'cal/(mol*K)'), H298 = (90.98,'kcal/mol'), S298 = (55.88,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 50, label = "HCCO", - molecule = """ -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} + molecule = +""" +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -813,45 +751,41 @@ shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 220, label = "HCN", - molecule = """ - 1 H 0 0 {2,S} - 2 C 0 0 {1,S} {3,T} - 3 N 0 1 {2,T} - """, + molecule = +""" +1 C 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 N 0 1 {1,T} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.41,9.16,9.78,10.31,11.20,11.89,13.01],'cal/(mol*K)'), + Cpdata = ([8.41,9.16,9.78,10.31,11.2,11.89,13.01],'cal/(mol*K)'), H298 = (30.72,'kcal/mol'), S298 = (48.09,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 221, label = "HNC", - molecule = """ - 1 H 0 0 {2,S} - 2 N 0 0 {1,S} {3,T} - 3 C 0 1 {2,T} - """, + molecule = +""" +1 N 0 0 {2,S} {3,T} +2 H 0 0 {1,S} +3 C 0 1 {1,T} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([9.38,10.05,10.51,10.89,11.53,12.05,13.01],'cal/(mol*K)'), @@ -861,97 +795,89 @@ shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 222, label = "HNCO", - molecule = """ - 1 H 0 0 {2,S} - 2 N 0 1 {1,S} {3,D} - 3 C 0 0 {2,D} {4,D} - 4 O 0 2 {3,D} - """, + molecule = +""" +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 O 0 2 {2,D} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.85,12.06,13.10,13.94,15.25,16.19,17.56],'cal/(mol*K)'), + Cpdata = ([10.85,12.06,13.1,13.94,15.25,16.19,17.56],'cal/(mol*K)'), H298 = (-27.92,'kcal/mol'), S298 = (57.02,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 223, label = "HOCN", - molecule = """ - 1 H 0 0 {2,S} - 2 O 0 2 {1,S} {3,S} - 3 C 0 0 {2,S} {4,T} - 4 N 0 1 {3,T} - """, + molecule = +""" +1 O 0 2 {2,S} {3,S} +2 C 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 N 0 1 {2,T} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.98,12.15,13.12,13.91,15.16,16.09,17.50],'cal/(mol*K)'), + Cpdata = ([10.98,12.15,13.12,13.91,15.16,16.09,17.5],'cal/(mol*K)'), H298 = (-3.79,'kcal/mol'), S298 = (57.73,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 224, label = "HCNO", - molecule = """ - 1 H 0 0 {2,S} - 2 C 0 0 {1,S} {3,T} - 3 N 0 0 {2,T} {4,S} - 4 O 0 3 {3,S} - """, + molecule = +""" +1 C 0 0 {2,T} {3,S} +2 N 0 0 {1,T} {4,S} +3 H 0 0 {1,S} +4 O 0 3 {2,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.86,14.01,14.79,15.47,16.57,17.40,18.71],'cal/(mol*K)'), + Cpdata = ([12.86,14.01,14.79,15.47,16.57,17.4,18.71],'cal/(mol*K)'), H298 = (41.57,'kcal/mol'), S298 = (56.02,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( index = 225, label = "HONC", - molecule = """ - 1 H 0 0 {2,S} - 2 O 0 2 {1,S} {3,S} - 3 N 0 0 {2,S} {4,T} - 4 C 0 1 {3,T} - """, + molecule = +""" +1 O 0 2 {2,S} {3,S} +2 N 0 0 {1,S} {4,T} +3 H 0 0 {1,S} +4 C 0 1 {2,T} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([11.95,12.81,13.56,14.23,15.35,16.22,17.63],'cal/(mol*K)'), @@ -961,1103 +887,2575 @@ shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 229, - label = "CH2NJ", - molecule = """ - 1 H 0 0 {3,S} - 2 H 0 0 {3,S} - 3 C 0 0 {1,S} {2,S} {4,D} - 4 N 1 1 {3,D} - """, + index = 226, + label = "HNCNJ", + molecule = +""" +1 N 0 1 {2,D} {3,S} +2 C 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 N 1 1 {2,D} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.04,10.04,11.11,12.14,13.88,15.12,17.09],'cal/(mol*K)'), - H298 = (57.47,'kcal/mol'), - S298 = (53.54,'cal/(mol*K)'), + Cpdata = ([11.09,12.35,13.39,14.23,15.56,16.5,17.84],'cal/(mol*K)'), + H298 = (105.06,'kcal/mol'), + S298 = (58.97,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 231, - label = "HCNHJ_cis", - molecule = """ - 1 H 0 0 {2,S} - 2 C 1 0 {1,S} {3,D} - 3 N 0 1 {2,D} {4,S} - 4 H 0 0 {3,S} - """, + index = 228, + label = "CH_NO2_3", + molecule = +""" +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,S} {6,S} {9,S} +3 N 0 0 {2,S} {4,S} {5,D} +4 O 0 3 {3,S} +5 O 0 2 {3,D} +6 N 0 0 {2,S} {7,S} {8,D} +7 O 0 3 {6,S} +8 O 0 2 {6,D} +9 N 0 0 {2,S} {10,S} {11,D} +10 O 0 3 {9,S} +11 O 0 2 {9,D} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.50,10.64,11.71,12.62,14.12,15.27,17.08],'cal/(mol*K)'), - H298 = (69.86,'kcal/mol'), - S298 = (54.74,'cal/(mol*K)'), + Cpdata = ([32.46,37.56,41.52,44.6,48.95,51.78,55.12],'cal/(mol*K)'), + H298 = (1.75,'kcal/mol'), + S298 = (97.8,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVDZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 254, - label = "CH3NHJ", - molecule = """ - 1 C 0 0 {2,S} {3,S} {4,S} {5,S} - 2 H 0 0 {1,S} - 3 H 0 0 {1,S} - 4 H 0 0 {1,S} - 5 N 1 1 {1,S} {6,S} - 6 H 0 0 {5,S} - """, + index = 229, + label = "CH2NJ", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,D} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.21,12.99,14.79,16.49,19.41,21.71,25.44],'cal/(mol*K)'), - H298 = (42.57,'kcal/mol'), - S298 = (58.86,'cal/(mol*K)'), + Cpdata = ([9.04,10.04,11.11,12.14,13.88,15.12,17.09],'cal/(mol*K)'), + H298 = (57.47,'kcal/mol'), + S298 = (53.54,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 255, - label = "CH2NH2J", - molecule = """ - 1 C 1 0 {2,S} {3,S} {4,S} - 2 H 0 0 {1,S} - 3 H 0 0 {1,S} - 4 N 0 1 {1,S} {5,S} {6,S} - 5 H 0 0 {4,S} - 6 H 0 0 {4,S} - """, + index = 231, + label = "HCNHJ_cis", + molecule = +""" +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.36,14.98,16.48,17.87,20.33,22.33,25.62],'cal/(mol*K)'), - H298 = (35.75,'kcal/mol'), - S298 = (58.64,'cal/(mol*K)'), + Cpdata = ([9.5,10.64,11.71,12.62,14.12,15.27,17.08],'cal/(mol*K)'), + H298 = (69.86,'kcal/mol'), + S298 = (54.74,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 259, - label = "CH3NH2", - molecule = """ - 1 C 0 0 {2,S} {3,S} {4,S} {5,S} - 2 H 0 0 {1,S} - 3 H 0 0 {1,S} - 4 H 0 0 {1,S} - 5 N 0 1 {1,S} {6,S} {7,S} - 6 H 0 0 {5,S} - 7 H 0 0 {5,S} - """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.00,14.22,16.43,18.51,22.07,24.91,29.60],'cal/(mol*K)'), - H298 = (-4.98,'kcal/mol'), - S298 = (57.94,'cal/(mol*K)'), + index = 233, + label = "CH2NOJ", + molecule = +""" +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 N 0 1 {3,S} {5,D} +5 O 0 2 {4,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.38,13.32,14.98,16.36,18.57,20.19,22.54],'cal/(mol*K)'), + H298 = (38.4,'kcal/mol'), + S298 = (60.57,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, no rotors """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 264, - label = "CNJ", - molecule = """ - 1 C 1 0 {2,T} - 2 N 0 1 {1,T} - """, + index = 235, + label = "CH2NO2J", + molecule = +""" +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 C 1 0 {1,S} {2,S} {4,S} +4 N 0 0 {3,S} {5,D} {6,S} +5 O 0 2 {4,D} +6 O 0 3 {4,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.95,7.03,7.14,7.29,7.62,7.90,8.38],'cal/(mol*K)'), - H298 = (106.48,'kcal/mol'), - S298 = (48.37,'cal/(mol*K)'), + Cpdata = ([14.3,16.84,18.92,20.52,22.84,24.42,26.48],'cal/(mol*K)'), + H298 = (31.24,'kcal/mol'), + S298 = (64.37,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, cosine rotor fit """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 265, - label = "NCOJ", - molecule = """ - 1 N 0 1 {2,T} - 2 C 0 0 {1,T} {3,S} - 3 O 1 0 {2,S} - """, + index = 238, + label = "CH2NN", + molecule = +""" +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 N 0 0 {3,D} {5,D} +5 N 0 2 {4,D} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.38,10.34,11.13,11.76,12.70,13.33,14.08],'cal/(mol*K)'), - H298 = (30.34,'kcal/mol'), - S298 = (54.14,'cal/(mol*K)'), + Cpdata = ([12.33,14.03,15.45,16.67,18.64,20.12,22.39],'cal/(mol*K)'), + H298 = (64.99,'kcal/mol'), + S298 = (57.82,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 266, - label = "CNNJJ", - molecule = """ - 1 C 1 0 {2,T} - 2 N 0 0 {1,T} {3,S} - 3 N 1 2 {2,S} - """, + index = 243, + label = "CH2_NO2_2", + molecule = +""" +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 C 0 0 {1,S} {2,S} {4,S} {7,S} +4 N 0 0 {3,S} {5,D} {6,S} +5 O 0 2 {4,D} +6 O 0 3 {4,S} +7 N 0 0 {3,S} {8,D} {9,S} +8 O 0 2 {7,D} +9 O 0 3 {7,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.16,11.12,11.80,12.36,13.19,13.72,14.32],'cal/(mol*K)'), - H298 = (137.34,'kcal/mol'), - S298 = (55.44,'cal/(mol*K)'), + Cpdata = ([20.44,24.72,28.52,31.7,36.19,39.06,43.05],'cal/(mol*K)'), + H298 = (-11.18,'kcal/mol'), + S298 = (82.87,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 267, - label = "NCNJJ", - molecule = """ - 1 N 1 1 {2,D} - 2 C 0 0 {1,D} {3,D} - 3 N 1 1 {2,D} - """, + index = 244, + label = "CH3NJJ", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 2T 1 {1,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.91,10.92,11.68,12.26,13.12,13.68,14.30],'cal/(mol*K)'), - H298 = (108.49,'kcal/mol'), - S298 = (53.91,'cal/(mol*K)'), + Cpdata = ([9.64,11.25,12.92,14.51,17.07,18.95,21.85],'cal/(mol*K)'), + H298 = (75.63,'kcal/mol'), + S298 = (54.9,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 291, - label = "CH3NHCH3", - molecule = """ - 1 C 0 0 {2,S} {3,S} {4,S} {5,S} - 2 H 0 0 {1,S} - 3 H 0 0 {1,S} - 4 H 0 0 {1,S} - 5 N 0 1 {1,S} {6,S} {7,S} - 6 H 0 0 {5,S} - 7 C 0 0 {5,S} {8,S} {9,S} {10,S} - 8 H 0 0 {7,S} - 9 H 0 0 {7,S} - 10 H 0 0 {7,S} - """, + index = 245, + label = "CH3NO", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.98,20.89,24.52,27.76,33.17,37.37,44.05],'cal/(mol*K)'), - H298 = (-3.89,'kcal/mol'), - S298 = (65.51,'cal/(mol*K)'), + Cpdata = ([13.18,15.06,16.8,18.35,20.93,22.93,26.1],'cal/(mol*K)'), + H298 = (16.93,'kcal/mol'), + S298 = (62.7,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 297, - label = "NCCN", - molecule = """ - 1 N 0 1 {2,T} - 2 C 0 0 {1,T} {3,S} - 3 C 0 0 {2,S} {4,T} - 4 N 0 1 {3,T} - """, + index = 248, + label = "HOCHNH", + molecule = +""" +1 C 0 0 {2,S} {3,D} {4,S} +2 O 0 2 {1,S} {5,S} +3 N 0 1 {1,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.21,14.49,15.36,16.10,17.27,18.11,19.30],'cal/(mol*K)'), - H298 = (73.74,'kcal/mol'), - S298 = (57.22,'cal/(mol*K)'), + Cpdata = ([12.88,15.84,18.44,20.51,23.5,25.56,28.15],'cal/(mol*K)'), + H298 = (-34.05,'kcal/mol'), + S298 = (60.45,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 318, - label = "HONO", - molecule = """ - 1 O 0 2 {2,D} - 2 N 0 1 {1,D} {3,S} - 3 O 0 2 {2,S} {4,S} - 4 H 0 0 {3,S} - """, + index = 249, + label = "CH3NO2", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,D} {7,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 O 0 2 {2,D} +7 O 0 3 {2,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.28,12.62,13.73,14.62,15.99,16.93,18.12],'cal/(mol*K)'), + Cpdata = ([13.81,16.77,19.44,21.71,25.27,27.86,31.57],'cal/(mol*K)'), H298 = (-18.17,'kcal/mol'), - S298 = (59.89,'cal/(mol*K)'), + S298 = (65.74,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 319, - label = "NO2OH", - molecule = """ - 1 O 0 3 {3,S} - 2 O 0 2 {3,D} - 3 N 0 0 {1,S} {2,D} {4,S} - 4 O 0 2 {3,S} {5,S} - 5 H 0 0 {4,S} - """, + index = 250, + label = "CH3ONO", + molecule = +""" +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 O 0 2 {3,D} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.80,15.22,17.09,18.44,20.42,21.72,23.22],'cal/(mol*K)'), - H298 = (-31.75,'kcal/mol'), - S298 = (63.76,'cal/(mol*K)'), + Cpdata = ([15.71,18.2,20.59,22.7,26.06,28.52,32.04],'cal/(mol*K)'), + H298 = (-15.16,'kcal/mol'), + S298 = (69.74,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 320, - label = "NHJJ", - molecule = """ - 1 H 0 0 {2,S} - 2 N 2 1 {1,S} - """, + index = 251, + label = "CH3ONO2", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {1,S} {6,S} +6 N 0 0 {5,S} {7,D} {8,S} +7 O 0 2 {6,D} +8 O 0 3 {6,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.95,6.95,6.96,7.01,7.17,7.39,7.89],'cal/(mol*K)'), - H298 = (85.74,'kcal/mol'), - S298 = (43.27,'cal/(mol*K)'), + Cpdata = ([18.13,21.54,24.61,27.24,31.13,33.67,37.31],'cal/(mol*K)'), + H298 = (-28.56,'kcal/mol'), + S298 = (72.17,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 321, - label = "NH2J", - molecule = """ - 1 H 0 0 {3,S} - 2 H 0 0 {3,S} - 3 N 1 1 {1,S} {2,S} - """, + index = 252, + label = "CH3NNJ", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 1 {1,S} {6,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 1 1 {2,D} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.06,8.23,8.47,8.76,9.44,10.08,11.40],'cal/(mol*K)'), - H298 = (44.39,'kcal/mol'), - S298 = (46.52,'cal/(mol*K)'), + Cpdata = ([12.31,14.32,16.17,17.83,20.58,22.7,26.04],'cal/(mol*K)'), + H298 = (55.81,'kcal/mol'), + S298 = (63.52,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 322, - label = "NH2OJ", - molecule = """ - 1 H 0 0 {3,S} - 2 H 0 0 {3,S} - 3 N 0 1 {1,S} {2,S} {4,S} - 4 O 1 2 {3,S} - """, + index = 253, + label = "CH2NNHJ", + molecule = +""" +1 C 1 0 {2,S} {4,S} {5,S} +2 N 0 1 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.22,10.79,11.63,12.41,13.77,14.90,16.83],'cal/(mol*K)'), - H298 = (16.44,'kcal/mol'), - S298 = (62.54,'cal/(mol*K)'), + Cpdata = ([14.96,17,18.82,20.43,22.98,24.75,27.2],'cal/(mol*K)'), + H298 = (79.81,'kcal/mol'), + S298 = (96.21,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 323, - label = "NH3", - molecule = """ - 1 H 0 0 {3,S} - 2 H 0 0 {3,S} - 3 N 0 1 {1,S} {2,S} {4,S} - 4 H 0 0 {3,S} - """, + index = 254, + label = "CH3NHJ", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 1 1 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.49,9.05,9.74,10.48,11.92,13.16,15.50],'cal/(mol*K)'), - H298 = (-10.69,'kcal/mol'), - S298 = (45.99,'cal/(mol*K)'), + Cpdata = ([11.21,12.99,14.79,16.49,19.41,21.71,25.44],'cal/(mol*K)'), + H298 = (42.57,'kcal/mol'), + S298 = (58.86,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 324, - label = "NH2OH", - molecule = """ - 1 H 0 0 {3,S} - 2 H 0 0 {3,S} - 3 N 0 1 {1,S} {2,S} {4,S} - 4 O 0 2 {3,S} {5,S} - 5 H 0 0 {4,S} - """, + index = 255, + label = "CH2NH2J", + molecule = +""" +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.56,12.28,13.96,15.47,17.76,19.35,21.59],'cal/(mol*K)'), - H298 = (-9.68,'kcal/mol'), - S298 = (56.05,'cal/(mol*K)'), + Cpdata = ([13.36,14.98,16.48,17.87,20.33,22.33,25.62],'cal/(mol*K)'), + H298 = (35.75,'kcal/mol'), + S298 = (58.64,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 325, - label = "NOJ", - molecule = """ - 1 N 1 0 {2,D} - 2 O 0 2 {1,D} - """, + index = 259, + label = "CH3NH2", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {1,S} {6,S} {7,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.97,7.06,7.20,7.37,7.72,8.00,8.46],'cal/(mol*K)'), - H298 = (21.85,'kcal/mol'), - S298 = (49.02,'cal/(mol*K)'), + Cpdata = ([12,14.22,16.43,18.51,22.07,24.91,29.6],'cal/(mol*K)'), + H298 = (-4.98,'kcal/mol'), + S298 = (57.94,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 326, - label = "NO2J", - molecule = """ - 1 N 1 0 {2,D} {3,S} - 2 O 0 2 {1,D} - 3 O 0 3 {1,S} - """, + index = 263, + label = "CH3NHNH2", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {1,S} {6,S} {7,S} +6 H 0 0 {5,S} +7 N 0 1 {5,S} {8,S} {9,S} +8 H 0 0 {7,S} +9 H 0 0 {7,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.86,9.57,10.29,10.92,11.84,12.44,13.19],'cal/(mol*K)'), - H298 = (8.33,'kcal/mol'), - S298 = (57.31,'cal/(mol*K)'), + Cpdata = ([17.77,21.27,24.2,26.76,30.98,34.2,39.32],'cal/(mol*K)'), + H298 = (22.76,'kcal/mol'), + S298 = (66.04,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 327, - label = "NO3J", - molecule = """ - 1 N 0 0 {2,D} {3,S} {4,S} - 2 O 0 2 {1,D} - 3 O 0 3 {1,S} - 4 O 1 2 {1,S} - """, + index = 264, + label = "CNJ", + molecule = +""" +1 C 1 0 {2,T} +2 N 0 1 {1,T} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.01,14.61,15.74,16.59,17.81,18.55,19.25],'cal/(mol*K)'), - H298 = (19.35,'kcal/mol'), - S298 = (62.57,'cal/(mol*K)'), + Cpdata = ([6.95,7.03,7.14,7.29,7.62,7.9,8.38],'cal/(mol*K)'), + H298 = (106.48,'kcal/mol'), + S298 = (48.37,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 328, - label = "N2", - molecule = """ - 1 N 0 1 {2,T} - 2 N 0 1 {1,T} - """, + index = 265, + label = "NCOJ", + molecule = +""" +1 C 0 0 {2,T} {3,S} +2 N 0 1 {1,T} +3 O 1 0 {1,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.94,6.98,7.07,7.18,7.46,7.73,8.25],'cal/(mol*K)'), - H298 = (0.00,'kcal/mol'), - S298 = (45.75,'cal/(mol*K)'), + Cpdata = ([9.38,10.34,11.13,11.76,12.7,13.33,14.08],'cal/(mol*K)'), + H298 = (30.34,'kcal/mol'), + S298 = (54.14,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 329, - label = "NNHJ", - molecule = """ - 1 H 0 0 {2,S} - 2 N 0 1 {1,S} {3,D} - 3 N 1 1 {2,D} - """, + index = 266, + label = "CNNJJ", + molecule = +""" +1 N 0 0 {2,T} {3,S} +2 C 1 0 {1,T} +3 N 1 2 {1,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.28,8.68,9.17,9.69,10.59,11.30,12.45],'cal/(mol*K)'), - H298 = (59.61,'kcal/mol'), - S298 = (53.59,'cal/(mol*K)'), + Cpdata = ([10.16,11.12,11.8,12.36,13.19,13.72,14.32],'cal/(mol*K)'), + H298 = (137.34,'kcal/mol'), + S298 = (55.44,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 332, - label = "NH2NHJ", - molecule = """ - 1 N 0 1 {2,S} {3,S} {4,S} - 2 H 0 0 {1,S} - 3 H 0 0 {1,S} - 4 N 1 1 {1,S} {5,S} - 5 H 0 0 {4,S} - """, + index = 267, + label = "NCNJJ", + molecule = +""" +1 C 0 0 {2,D} {3,D} +2 N 1 1 {1,D} +3 N 1 1 {1,D} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.78,11.00,12.20,13.29,15.18,16.70,19.32],'cal/(mol*K)'), - H298 = (53.53,'kcal/mol'), - S298 = (56.51,'cal/(mol*K)'), + Cpdata = ([9.91,10.92,11.68,12.26,13.12,13.68,14.3],'cal/(mol*K)'), + H298 = (108.49,'kcal/mol'), + S298 = (53.91,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 335, - label = "NO2NO", - molecule = """ - 1 N 0 0 {2,D} {3,S} {4,S} - 2 O 0 2 {1,D} - 3 O 0 3 {1,S} - 4 N 0 1 {1,S} {5,D} - 5 O 0 2 {4,D} - """, + index = 268, + label = "C_NO2_4", + molecule = +""" +1 C 0 0 {2,S} {5,S} {8,S} {11,S} +2 N 0 0 {1,S} {3,D} {4,S} +3 O 0 2 {2,D} +4 O 0 3 {2,S} +5 N 0 0 {1,S} {6,D} {7,S} +6 O 0 2 {5,D} +7 O 0 3 {5,S} +8 N 0 0 {1,S} {9,D} {10,S} +9 O 0 2 {8,D} +10 O 0 3 {8,S} +11 N 0 0 {1,S} {12,D} {13,S} +12 O 0 2 {11,D} +13 O 0 3 {11,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.99,18.58,19.80,20.79,22.23,23.10,23.95],'cal/(mol*K)'), - H298 = (19.90,'kcal/mol'), - S298 = (71.97,'cal/(mol*K)'), + Cpdata = ([38.46,44.67,49.76,53.88,59.73,63.18,66.22],'cal/(mol*K)'), + H298 = (19.11,'kcal/mol'), + S298 = (102,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVDZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 336, - label = "NO2NO2", - molecule = """ - 1 N 0 0 {2,D} {3,S} {4,S} - 2 O 0 2 {1,D} - 3 O 0 3 {1,S} - 4 N 0 0 {1,S} {5,D} {6,S} - 5 O 0 2 {4,D} - 6 O 0 3 {4,S} - """, + index = 269, + label = "HCCNJJ", + molecule = +""" +1 H 0 0 {2,S} +2 C 1 0 {1,S} {3,D} +3 C 0 0 {2,D} {4,D} +4 N 1 1 {3,D} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.78,21.47,23.46,24.94,27.10,28.46,29.85],'cal/(mol*K)'), - H298 = (2.35,'kcal/mol'), - S298 = (73.98,'cal/(mol*K)'), + Cpdata = ([12.6,13.67,14.42,15.07,16.12,16.89,18.06],'cal/(mol*K)'), + H298 = (115.69,'kcal/mol'), + S298 = (59.29,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 337, - label = "NO2ONO2", - molecule = """ - 1 N 0 0 {2,D} {3,S} {4,S} - 2 O 0 2 {1,D} - 3 O 0 3 {1,S} - 4 O 0 2 {1,S} {5,S} - 5 N 0 0 {4,S} {6,D} {7,S} - 6 O 0 2 {5,D} - 7 O 0 3 {5,S} - """, + index = 272, + label = "CH2CNJ", + molecule = +""" +1 C 0 0 {2,D} {3,S} {4,S} +2 C 0 0 {1,D} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {2,D} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.31,23.22,25.61,27.57,30.39,32.14,33.98],'cal/(mol*K)'), - H298 = (3.90,'kcal/mol'), - S298 = (84.17,'cal/(mol*K)'), + Cpdata = ([12.47,14.22,15.67,16.88,18.84,20.29,22.49],'cal/(mol*K)'), + H298 = (62.56,'kcal/mol'), + S298 = (59.32,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 338, - label = "NNNJ", - molecule = """ - 1 N 1 1 {2,D} - 2 N 0 0 {1,D} {3,D} - 3 N 0 2 {2,D} - """, + index = 273, + label = "CH2NCJ", + molecule = +""" +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 1 {2,T} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.46,10.45,11.26,11.90,12.85,13.47,14.18],'cal/(mol*K)'), - H298 = (107.66,'kcal/mol'), - S298 = (52.64,'cal/(mol*K)'), + Cpdata = ([12.93,14.5,15.82,16.97,18.86,20.3,22.53],'cal/(mol*K)'), + H298 = (86.13,'kcal/mol'), + S298 = (59.93,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 339, - label = "HNNN", - molecule = """ - 1 H 0 0 {2,S} - 2 N 0 1 {1,S} {3,D} - 3 N 0 0 {2,D} {4,D} - 4 N 0 2 {3,D} - """, + index = 276, + label = "CH3CN", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 N 0 1 {2,T} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.61,11.83,12.83,13.69,15.07,16.08,17.59],'cal/(mol*K)'), - H298 = (69.78,'kcal/mol'), - S298 = (57.18,'cal/(mol*K)'), + Cpdata = ([12.41,14.53,16.49,18.24,21.14,23.37,26.87],'cal/(mol*K)'), + H298 = (17.51,'kcal/mol'), + S298 = (57.99,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 343, - label = "NNH2", - molecule = """ - 1 N 0 0 {2,S} {3,S} {4,D} - 2 H 0 0 {1,S} - 3 H 0 0 {1,S} - 4 N 0 2 {1,D} - """, + index = 277, + label = "CH3NC", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 N 0 0 {1,S} {6,T} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 C 0 1 {2,T} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.61,9.45,10.46,11.48,13.24,14.63,16.86],'cal/(mol*K)'), - H298 = (71.66,'kcal/mol'), - S298 = (52.09,'cal/(mol*K)'), + Cpdata = ([12.72,14.58,16.4,18.11,21.05,23.31,26.87],'cal/(mol*K)'), + H298 = (41.85,'kcal/mol'), + S298 = (58.79,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 345, - label = "HNOHJ", - molecule = """ - 1 H 0 0 {2,S} - 2 N 1 1 {1,S} {3,S} - 3 O 0 2 {2,S} {4,S} - 4 H 0 0 {3,S} - """, + index = 284, + label = "C2H5NO2", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 N 0 0 {5,S} {9,D} {10,S} +9 O 0 2 {8,D} +10 O 0 3 {8,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.30,10.39,11.56,12.68,14.59,15.98,17.94],'cal/(mol*K)'), - H298 = (23.24,'kcal/mol'), - S298 = (55.78,'cal/(mol*K)'), + Cpdata = ([19.43,23.92,27.73,30.99,36.2,40.01,45.54],'cal/(mol*K)'), + H298 = (-25.3,'kcal/mol'), + S298 = (75.73,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 346, - label = "NOHJJ", - molecule = """ - 1 N 2 1 {2,S} - 2 O 0 2 {1,S} {3,S} - 3 H 0 0 {2,S} - """, + index = 286, + label = "C2H5NNN", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 1 1 {1,S} {6,S} +6 C 0 0 {5,S} {7,S} {8,S} {9,S} +7 H 0 0 {6,S} +8 H 0 0 {6,S} +9 H 0 0 {6,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.51,9.06,9.62,10.11,10.88,11.44,12.34],'cal/(mol*K)'), - H298 = (52.27,'kcal/mol'), - S298 = (55.14,'cal/(mol*K)'), + Cpdata = ([20.44,24.59,28.38,31.71,36.9,40.53,46.03],'cal/(mol*K)'), + H298 = (64.07,'kcal/mol'), + S298 = (75.69,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 347, - label = "HNO", - molecule = """ - 1 H 0 0 {2,S} - 2 N 0 0 {1,S} {3,D} - 3 O 0 2 {2,D} - """, + index = 290, + label = "CH3_2_NNO2", + molecule = +""" +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {3,S} {8,S} {9,S} {10,S} +3 N 0 1 {1,S} {2,S} {4,S} +4 N 0 0 {3,S} {11,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 2 {4,D} +12 O 0 3 {4,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.09,8.42,8.87,9.37,10.34,11.11,12.35],'cal/(mol*K)'), - H298 = (25.34,'kcal/mol'), - S298 = (52.71,'cal/(mol*K)'), + Cpdata = ([24.4,29.32,33.98,38.03,44.53,49.28,56.06],'cal/(mol*K)'), + H298 = (-1.99,'kcal/mol'), + S298 = (114.26,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, one rigid rotor """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 348, - label = "N_CH3_3", - molecule = """ - 1 N 0 1 {2,S} {6,S} {10,S} - 2 C 0 0 {1,S} {3,S} {4,S} {5,S} - 3 H 0 0 {2,S} - 4 H 0 0 {2,S} - 5 H 0 0 {2,S} - 6 C 0 0 {1,S} {7,S} {8,S} {9,S} - 7 H 0 0 {6,S} - 8 H 0 0 {6,S} - 9 H 0 0 {6,S} - 10 C 0 0 {1,S} {11,S} {12,S} {13,S} - 11 H 0 0 {10,S} - 12 H 0 0 {10,S} - 13 H 0 0 {10,S} - """, - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([23.32,28.98,33.84,38.08,44.97,50.15,58.10],'cal/(mol*K)'), - H298 = (-5.79,'kcal/mol'), - S298 = (70.34,'cal/(mol*K)'), + index = 291, + label = "CH3NHCH3", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 0 1 {1,S} {6,S} {7,S} +6 H 0 0 {5,S} +7 C 0 0 {5,S} {8,S} {9,S} {10,S} +8 H 0 0 {7,S} +9 H 0 0 {7,S} +10 H 0 0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([16.98,20.89,24.52,27.76,33.17,37.37,44.05],'cal/(mol*K)'), + H298 = (-3.89,'kcal/mol'), + S298 = (65.51,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 352, - label = "CNOJ", - molecule = """ - 1 C 1 1 {2,D} - 2 N 0 0 {1,D} {3,D} - 3 O 0 2 {2,D} - """, + index = 295, + label = "N_CH3_2_NH2", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {9,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {6,S} {7,S} {8,S} {9,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 H 0 0 {5,S} +9 N 0 1 {1,S} {5,S} {10,S} +10 N 0 1 {9,S} {11,S} {12,S} +11 H 0 0 {10,S} +12 H 0 0 {10,S} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.32,11.09,11.69,12.20,12.98,13.51,14.19],'cal/(mol*K)'), - H298 = (93.81,'kcal/mol'), - S298 = (55.21,'cal/(mol*K)'), + Cpdata = ([22.82,28.29,32.73,36.44,42.42,46.86,53.62],'cal/(mol*K)'), + H298 = (20.04,'kcal/mol'), + S298 = (73.18,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 353, - label = "CH2NH", - molecule = """ - 1 C 0 0 {2,S} {3,S} {4,D} - 2 H 0 0 {1,S} - 3 H 0 0 {1,S} - 4 N 0 1 {1,D} {5,S} - 5 H 0 0 {4,S} - """, + index = 297, + label = "NCCN", + molecule = +""" +1 N 0 1 {2,T} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,T} +4 N 0 1 {3,T} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.24,10.64,12.18,13.70,16.32,18.27,21.35],'cal/(mol*K)'), - H298 = (21.23,'kcal/mol'), - S298 = (54.25,'cal/(mol*K)'), + Cpdata = ([13.21,14.49,15.36,16.1,17.27,18.11,19.3],'cal/(mol*K)'), + H298 = (73.74,'kcal/mol'), + S298 = (57.22,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 354, - label = "ONNO_cis", - molecule = """ -1 O 0 2 {2,D} -2 N 0 1 {1,D} {3,S} -3 N 0 1 {2,S} {4,D} -4 O 0 2 {3,D} + index = 298, + label = "NO2CCNO2", + molecule = +""" +1 C 0 0 {2,T} {3,S} +2 C 0 0 {1,T} {6,S} +3 N 0 0 {1,S} {4,S} {5,D} +4 O 0 3 {3,S} +5 O 0 2 {3,D} +6 N 0 0 {2,S} {7,S} {8,D} +7 O 0 3 {6,S} +8 O 0 2 {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.35,15.28,16.71,17.60,18.54,18.94,18.86],'cal/(mol*K)'), - H298 = (42.50,'kcal/mol'), - S298 = (63.86,'cal/(mol*K)'), + Cpdata = ([24.97,28,30.51,32.57,35.59,37.48,39.45],'cal/(mol*K)'), + H298 = (87.12,'kcal/mol'), + S298 = (87.93,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVDZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 355, - label = "ONNOJJ_cis", - molecule = """ - 1 O 1 2 {2,S} -2 N 0 1 {1,S} {3,D} -3 N 0 1 {2,D} {4,S} -4 O 1 2 {3,S} - """, + index = 301, + label = "HCCCN", + molecule = +""" +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {4,S} +4 C 0 0 {3,S} {5,T} +5 N 0 1 {4,T} +""", thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.42,15.25,15.94,16.53,17.45,18.09,18.94],'cal/(mol*K)'), - H298 = (218.89,'kcal/mol'), - S298 = (69.60,'cal/(mol*K)'), + Cpdata = ([14.85,16.9,18.25,19.32,21.02,22.25,24.04],'cal/(mol*K)'), + H298 = (89.51,'kcal/mol'), + S298 = (59.4,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 356, - label = "HCNN", - molecule = """ -1 H 0 0 {2,S} -2 C 1 0 {1,S} {3,D} -3 N 0 0 {2,D} {4,D} -4 N 0 2 {3,D} + index = 314, + label = "C3H7CN", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 C 0 0 {5,S} {9,S} {10,S} {11,S} +9 H 0 0 {8,S} +10 H 0 0 {8,S} +11 C 0 0 {8,S} {12,T} +12 N 0 1 {11,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.16,12.45,13.52,14.39,15.74,16.69,18.01],'cal/(mol*K)'), - H298 = (111.77,'kcal/mol'), - S298 = (58.80,'cal/(mol*K)'), + Cpdata = ([24.05,28.97,33.29,37.08,43.26,47.91,55],'cal/(mol*K)'), + H298 = (7.97,'kcal/mol'), + S298 = (78.68,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 358, - label = "HNO2", - molecule = """ -1 H 0 0 {2,S} -2 N 0 0 {1,S} {3,D} {4,S} -3 O 0 2 {2,D} -4 O 0 3 {2,S} + index = 316, + label = "C4H9NO2", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 C 0 0 {5,S} {9,S} {10,S} {11,S} +9 H 0 0 {8,S} +10 H 0 0 {8,S} +11 C 0 0 {8,S} {12,S} {13,S} {14,S} +12 H 0 0 {11,S} +13 H 0 0 {11,S} +14 N 0 0 {11,S} {15,D} {16,S} +15 O 0 2 {14,D} +16 O 0 3 {14,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.27,10.47,11.71,12.86,14.66,15.91,17.69],'cal/(mol*K)'), - H298 = (-10.40,'kcal/mol'), - S298 = (58.29,'cal/(mol*K)'), + Cpdata = ([30.72,37.59,43.95,49.47,58.36,64.89,74.42],'cal/(mol*K)'), + H298 = (-34.86,'kcal/mol'), + S298 = (95.2,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVDZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 360, - label = "ONOOH", - molecule = """ -1 O 0 2 {2,D} -2 N 0 1 {1,D} {3,S} -3 O 0 2 {2,S} {4,S} + index = 318, + label = "HONO", + molecule = +""" +1 N 0 1 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 H 0 0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.28,12.62,13.73,14.62,15.99,16.93,18.12],'cal/(mol*K)'), + H298 = (-18.17,'kcal/mol'), + S298 = (59.89,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 319, + label = "NO2OH", + molecule = +""" +1 N 0 0 {2,S} {3,S} {4,D} +2 O 0 2 {1,S} {5,S} +3 O 0 3 {1,S} +4 O 0 2 {1,D} +5 H 0 0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.8,15.22,17.09,18.44,20.42,21.72,23.22],'cal/(mol*K)'), + H298 = (-31.75,'kcal/mol'), + S298 = (63.76,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 320, + label = "NHJJ", + molecule = +""" +1 H 0 0 {2,S} +2 N 2T 1 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.95,6.95,6.96,7.01,7.17,7.39,7.89],'cal/(mol*K)'), + H298 = (85.74,'kcal/mol'), + S298 = (43.27,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 321, + label = "NH2J", + molecule = +""" +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 N 1 1 {1,S} {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.06,8.23,8.47,8.76,9.44,10.08,11.4],'cal/(mol*K)'), + H298 = (44.39,'kcal/mol'), + S298 = (46.52,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 322, + label = "NH2OJ", + molecule = +""" +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 1 2 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.22,10.79,11.63,12.41,13.77,14.9,16.83],'cal/(mol*K)'), + H298 = (16.44,'kcal/mol'), + S298 = (62.54,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 323, + label = "NH3", + molecule = +""" +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 N 0 1 {1,S} {2,S} {4,S} +4 H 0 0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.49,9.05,9.74,10.48,11.92,13.16,15.5],'cal/(mol*K)'), + H298 = (-10.69,'kcal/mol'), + S298 = (45.99,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 324, + label = "NH2OH", + molecule = +""" +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 N 0 1 {1,S} {2,S} {4,S} 4 O 0 2 {3,S} {5,S} 5 H 0 0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.64,17.29,18.52,19.53,21.04,22.05,23.23],'cal/(mol*K)'), - H298 = (-2.60,'kcal/mol'), - S298 = (69.93,'cal/(mol*K)'), + Cpdata = ([10.56,12.28,13.96,15.47,17.76,19.35,21.59],'cal/(mol*K)'), + H298 = (-9.68,'kcal/mol'), + S298 = (56.05,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 361, - label = "ONONO", - molecule = """ -1 O 0 2 {2,D} -2 N 0 1 {1,D} {3,S} -3 O 0 2 {2,S} {4,S} -4 N 0 1 {3,S} {5,D} -5 O 0 2 {4,D} + index = 325, + label = "NOJ", + molecule = +""" +1 N 1 1 {2,D} +2 O 0 2 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.59,21.61,23.42,24.36,25.35,25.62,24.92],'cal/(mol*K)'), - H298 = (21.77,'kcal/mol'), - S298 = (69.24,'cal/(mol*K)'), + Cpdata = ([6.97,7.06,7.2,7.37,7.72,8,8.46],'cal/(mol*K)'), + H298 = (21.85,'kcal/mol'), + S298 = (49.02,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) entry( - index = 363, - label = "NO2OOH", - molecule = """ -1 N 0 0 {2,D} {3,S} {4,S} + index = 326, + label = "NO2J", + molecule = +""" +1 N 1 0 {2,D} {3,S} 2 O 0 2 {1,D} 3 O 0 3 {1,S} -4 O 0 2 {1,S} {5,S} -5 O 0 2 {4,S} {6,S} -6 H 0 0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.02,20.77,22.60,23.99,26.02,27.29,28.58],'cal/(mol*K)'), - H298 = (-12.10,'kcal/mol'), - S298 = (72.62,'cal/(mol*K)'), + Cpdata = ([8.86,9.57,10.29,10.92,11.84,12.44,13.19],'cal/(mol*K)'), + H298 = (8.33,'kcal/mol'), + S298 = (57.31,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 327, + label = "NO3J", + molecule = +""" +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 1 2 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.01,14.61,15.74,16.59,17.81,18.55,19.25],'cal/(mol*K)'), + H298 = (19.35,'kcal/mol'), + S298 = (62.57,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 328, + label = "N2", + molecule = +""" +1 N 0 1 {2,T} +2 N 0 1 {1,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([6.94,6.98,7.07,7.18,7.46,7.73,8.25],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (45.75,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 329, + label = "NNHJ", + molecule = +""" +1 H 0 0 {2,S} +2 N 0 1 {1,S} {3,D} +3 N 1 1 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.28,8.68,9.17,9.69,10.59,11.3,12.45],'cal/(mol*K)'), + H298 = (59.61,'kcal/mol'), + S298 = (53.59,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 330, + label = "HNNH", + molecule = +""" +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.42,9.19,10.14,11.15,12.92,14.32,16.61],'cal/(mol*K)'), + H298 = (47.63,'kcal/mol'), + S298 = (52.1,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 331, + label = "NH2NO2", + molecule = +""" +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,D} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +6 O 0 3 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13,15.71,17.8,19.38,21.82,23.55,25.95],'cal/(mol*K)'), + H298 = (0.45,'kcal/mol'), + S298 = (63.58,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, cosine rotor fit +""", +) + +entry( + index = 332, + label = "NH2NHJ", + molecule = +""" +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 1 1 {1,S} {5,S} +5 H 0 0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.78,11,12.2,13.29,15.18,16.7,19.32],'cal/(mol*K)'), + H298 = (53.53,'kcal/mol'), + S298 = (56.51,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, rigid scan +""", +) + +entry( + index = 333, + label = "NH2NH2", + molecule = +""" +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 0 1 {1,S} {5,S} {6,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.55,13.62,15.48,17.08,19.74,21.81,25.17],'cal/(mol*K)'), + H298 = (23.35,'kcal/mol'), + S298 = (56.84,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 334, + label = "N2O", + molecule = +""" +1 N 0 0 {2,D} {3,D} +2 N 0 2 {1,D} +3 O 0 2 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.2,10.11,10.88,11.5,12.44,13.08,13.9],'cal/(mol*K)'), + H298 = (19.74,'kcal/mol'), + S298 = (52.59,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 335, + label = "NO2NO", + molecule = +""" +1 N 0 0 {2,S} {3,D} {4,S} +2 N 0 1 {1,S} {5,D} +3 O 0 2 {1,D} +4 O 0 3 {1,S} +5 O 0 2 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([16.99,18.58,19.8,20.79,22.23,23.1,23.95],'cal/(mol*K)'), + H298 = (19.9,'kcal/mol'), + S298 = (71.97,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 336, + label = "NO2NO2", + molecule = +""" +1 N 0 0 {2,S} {3,D} {4,S} +2 N 0 0 {1,S} {5,D} {6,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} +5 O 0 2 {2,D} +6 O 0 3 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([18.78,21.47,23.46,24.94,27.1,28.46,29.85],'cal/(mol*K)'), + H298 = (2.35,'kcal/mol'), + S298 = (73.98,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 337, + label = "NO2ONO2", + molecule = +""" +1 N 0 0 {3,S} {4,D} {5,S} +2 N 0 0 {3,S} {6,D} {7,S} +3 O 0 2 {1,S} {2,S} +4 O 0 2 {1,D} +5 O 0 3 {1,S} +6 O 0 2 {2,D} +7 O 0 3 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([20.31,23.22,25.61,27.57,30.39,32.14,33.98],'cal/(mol*K)'), + H298 = (3.9,'kcal/mol'), + S298 = (84.17,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 338, + label = "NNNJ", + molecule = +""" +1 N 1 1 {2,D} +2 N 0 0 {1,D} {3,D} +3 N 0 2 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.46,10.45,11.26,11.9,12.85,13.47,14.18],'cal/(mol*K)'), + H298 = (107.66,'kcal/mol'), + S298 = (52.64,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 339, + label = "HNNN", + molecule = +""" +1 H 0 0 {2,S} +2 N 0 1 {1,S} {3,D} +3 N 0 0 {2,D} {4,D} +4 N 0 2 {3,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.61,11.83,12.83,13.69,15.07,16.08,17.59],'cal/(mol*K)'), + H298 = (69.78,'kcal/mol'), + S298 = (57.18,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 340, + label = "NO2ONO", + molecule = +""" +1 N 0 0 {2,S} {4,D} {5,S} +2 O 0 2 {1,S} {3,S} +3 N 0 1 {2,S} {6,D} +4 O 0 2 {1,D} +5 O 0 3 {1,S} +6 O 0 2 {3,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([18.7,21.28,23.11,24.55,26.68,28.02,29.42],'cal/(mol*K)'), + H298 = (10.61,'kcal/mol'), + S298 = (76.44,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 343, + label = "NNH2", + molecule = +""" +1 N 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 0 2 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.61,9.45,10.46,11.48,13.24,14.63,16.86],'cal/(mol*K)'), + H298 = (71.66,'kcal/mol'), + S298 = (52.09,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 345, + label = "HNOHJ", + molecule = +""" +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.3,10.39,11.56,12.68,14.59,15.98,17.94],'cal/(mol*K)'), + H298 = (23.24,'kcal/mol'), + S298 = (55.78,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 346, + label = "NOHJJ", + molecule = +""" +1 O 0 2 {2,S} {3,S} +2 N 2T 1 {1,S} +3 H 0 0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.51,9.06,9.62,10.11,10.88,11.44,12.34],'cal/(mol*K)'), + H298 = (52.27,'kcal/mol'), + S298 = (55.14,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 347, + label = "HNO", + molecule = +""" +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.09,8.42,8.87,9.37,10.34,11.11,12.35],'cal/(mol*K)'), + H298 = (25.34,'kcal/mol'), + S298 = (52.71,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 348, + label = "N_CH3_3", + molecule = +""" +1 N 0 1 {2,S} {6,S} {10,S} +2 C 0 0 {1,S} {3,S} {4,S} {5,S} +3 H 0 0 {2,S} +4 H 0 0 {2,S} +5 H 0 0 {2,S} +6 C 0 0 {1,S} {7,S} {8,S} {9,S} +7 H 0 0 {6,S} +8 H 0 0 {6,S} +9 H 0 0 {6,S} +10 C 0 0 {1,S} {11,S} {12,S} {13,S} +11 H 0 0 {10,S} +12 H 0 0 {10,S} +13 H 0 0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([23.32,28.98,33.84,38.08,44.97,50.15,58.1],'cal/(mol*K)'), + H298 = (-5.79,'kcal/mol'), + S298 = (70.34,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 352, + label = "CNOJ", + molecule = +""" +1 N 0 0 {2,D} {3,D} +2 C 1 1 {1,D} +3 O 0 2 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.32,11.09,11.69,12.2,12.98,13.51,14.19],'cal/(mol*K)'), + H298 = (93.81,'kcal/mol'), + S298 = (55.21,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 353, + label = "CH2NH", + molecule = +""" +1 C 0 0 {2,D} {3,S} {4,S} +2 N 0 1 {1,D} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.24,10.64,12.18,13.7,16.32,18.27,21.35],'cal/(mol*K)'), + H298 = (21.23,'kcal/mol'), + S298 = (54.25,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 354, + label = "ONNO_cis", + molecule = +""" +1 N 0 1 {2,S} {3,D} +2 N 0 1 {1,S} {4,D} +3 O 0 2 {1,D} +4 O 0 2 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.35,15.28,16.71,17.6,18.54,18.94,18.86],'cal/(mol*K)'), + H298 = (42.5,'kcal/mol'), + S298 = (63.86,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 355, + label = "ONNOJJ_cis", + molecule = +""" +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 O 1 2 {1,S} +4 O 1 2 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([14.42,15.25,15.94,16.53,17.45,18.09,18.94],'cal/(mol*K)'), + H298 = (218.89,'kcal/mol'), + S298 = (69.6,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, no rotors +""", +) + +entry( + index = 356, + label = "HCNN", + molecule = +""" +1 C 1 0 {2,D} {3,S} +2 N 0 0 {1,D} {4,D} +3 H 0 0 {1,S} +4 N 0 2 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.16,12.45,13.52,14.39,15.74,16.69,18.01],'cal/(mol*K)'), + H298 = (111.77,'kcal/mol'), + S298 = (58.8,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 357, + label = "ONOONO", + molecule = +""" +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 N 0 1 {1,S} {5,D} +4 N 0 1 {2,S} {6,D} +5 O 0 2 {3,D} +6 O 0 2 {4,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([23.09,25.22,26.7,27.89,29.59,30.58,31.32],'cal/(mol*K)'), + H298 = (31.51,'kcal/mol'), + S298 = (76.59,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, no O-O rotor +""", +) + +entry( + index = 358, + label = "HNO2", + molecule = +""" +1 N 0 0 {2,S} {3,D} {4,S} +2 H 0 0 {1,S} +3 O 0 2 {1,D} +4 O 0 3 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.27,10.47,11.71,12.86,14.66,15.91,17.69],'cal/(mol*K)'), + H298 = (-10.4,'kcal/mol'), + S298 = (58.29,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 359, + label = "HNO2JJ", + molecule = +""" +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 O 1 2 {1,S} +4 O 1 2 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.62,12.1,13.34,14.3,15.72,16.71,18.04],'cal/(mol*K)'), + H298 = (57.44,'kcal/mol'), + S298 = (61.74,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, MOLPRO NoSym +""", +) + +entry( + index = 360, + label = "ONOOH", + molecule = +""" +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 O 0 2 {1,S} {5,S} +4 O 0 2 {2,D} +5 H 0 0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([15.64,17.29,18.52,19.53,21.04,22.05,23.23],'cal/(mol*K)'), + H298 = (-2.6,'kcal/mol'), + S298 = (69.93,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 361, + label = "ONONO", + molecule = +""" +1 O 0 2 {2,S} {3,S} +2 N 0 1 {1,S} {4,D} +3 N 0 1 {1,S} {5,D} +4 O 0 2 {2,D} +5 O 0 2 {3,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([18.59,21.61,23.42,24.36,25.35,25.62,24.92],'cal/(mol*K)'), + H298 = (21.77,'kcal/mol'), + S298 = (69.24,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 363, + label = "NO2OOH", + molecule = +""" +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {6,S} +6 H 0 0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([18.02,20.77,22.6,23.99,26.02,27.29,28.58],'cal/(mol*K)'), + H298 = (-12.1,'kcal/mol'), + S298 = (72.62,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 364, + label = "ONOOJ", + molecule = +""" +1 N 0 1 {2,S} {3,D} +2 O 0 2 {1,S} {4,S} +3 O 0 2 {1,D} +4 O 1 2 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([14.66,15.51,16.23,16.83,17.75,18.36,19.1],'cal/(mol*K)'), + H298 = (33.48,'kcal/mol'), + S298 = (70.59,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//PBEPBE/6-311++g(d,p) + BAC, bad geometry, no rotors +""", +) + +entry( + index = 365, + label = "NO2OOJ", + molecule = +""" +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 0 2 {1,S} {5,S} +5 O 1 2 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([16.15,18.62,20.27,21.39,22.94,23.81,24.41],'cal/(mol*K)'), + H298 = (51.01,'kcal/mol'), + S298 = (72.78,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//PBEPBE/6-311++g(d,p) + BAC, bad geometry +""", +) + +entry( + index = 368, + label = "HNOO", + molecule = +""" +1 N 1 1 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.19,13.18,13.92,14.55,15.53,16.21,17.17],'cal/(mol*K)'), + H298 = (85.08,'kcal/mol'), + S298 = (66.33,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 369, + label = "NH2OOH", + molecule = +""" +1 N 0 1 {2,S} {4,S} {5,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([14.35,16.67,18.52,20.04,22.44,24.16,26.56],'cal/(mol*K)'), + H298 = (3.07,'kcal/mol'), + S298 = (64.58,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, NH2 rotor rigid scan +""", +) + +entry( + index = 370, + label = "CH3N(S)", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 N 2S 1 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.19,10.49,11.9,13.28,15.67,17.42,20.15],'cal/(mol*K)'), + H298 = (110.86,'kcal/mol'), + S298 = (54.66,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 371, + label = "NH2OOJ", + molecule = +""" +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,S} {5,S} +5 O 1 2 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.68,14.06,15.3,16.4,18.18,19.49,21.5],'cal/(mol*K)'), + H298 = (37.98,'kcal/mol'), + S298 = (66.06,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 372, + label = "NCNO", + molecule = +""" +1 N 0 1 {2,T} +2 C 0 0 {1,T} {3,S} +3 N 0 1 {2,S} {4,D} +4 O 0 2 {3,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.21,14.27,15.13,15.85,16.97,17.74,18.73],'cal/(mol*K)'), + H298 = (76.78,'kcal/mol'), + S298 = (64.55,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, no rotors +""", +) + +entry( + index = 373, + label = "HONNOH", + molecule = +""" +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 O 0 2 {1,S} {5,S} +4 O 0 2 {2,S} {6,S} +5 H 0 0 {3,S} +6 H 0 0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([17.43,20.17,21.99,23.31,25.26,26.49,27.84],'cal/(mol*K)'), + H298 = (5.23,'kcal/mol'), + S298 = (65.75,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 374, + label = "HNOHOH", + molecule = +""" +1 N 0 1 {2,S} {3,S} {4,S} +2 O 0 2 {1,S} {5,S} +3 O 0 2 {1,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([15.47,18.11,20.08,21.46,23.46,24.81,26.59],'cal/(mol*K)'), + H298 = (-21.9,'kcal/mol'), + S298 = (63.43,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 376, + label = "HNC(T)", + molecule = +""" +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 C 2T 0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.31,8.76,9.29,9.81,10.68,11.36,12.43],'cal/(mol*K)'), + H298 = (152.52,'kcal/mol'), + S298 = (54.32,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 377, + label = "HNCJJ(S", + molecule = +""" +1 N 0 1 {2,S} {3,D} +2 H 0 0 {1,S} +3 C 2S 0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.38,10.05,10.51,10.89,11.53,12.05,13.01],'cal/(mol*K)'), + H298 = (45.46,'kcal/mol'), + S298 = (48.94,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 378, + label = "HCNOJJ", + molecule = +""" +1 C 1 0 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 O 1 2 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.74,12.94,13.92,14.73,16.02,16.93,18.18],'cal/(mol*K)'), + H298 = (103.44,'kcal/mol'), + S298 = (62.37,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 383, + label = "NCCOJ", + molecule = +""" +1 N 0 1 {2,T} +2 C 0 0 {1,T} {3,S} +3 C 1 0 {2,S} {4,D} +4 O 0 2 {3,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.29,14.25,15.03,15.71,16.78,17.54,18.61],'cal/(mol*K)'), + H298 = (51.43,'kcal/mol'), + S298 = (65.16,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 386, + label = "HNNOH", + molecule = +""" +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 O 0 2 {1,S} {5,S} +4 H 0 0 {2,S} +5 H 0 0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.18,14.11,15.77,17.11,19.17,20.62,22.55],'cal/(mol*K)'), + H298 = (19.35,'kcal/mol'), + S298 = (61.24,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 389, + label = "ONOONO2", + molecule = +""" +1 N 0 0 {2,S} {5,D} {6,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {4,S} +4 N 0 1 {3,S} {7,D} +5 O 0 2 {1,D} +6 O 0 3 {1,S} +7 O 0 2 {4,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([24.47,27.37,29.74,31.63,34.26,35.71,36.57],'cal/(mol*K)'), + H298 = (19.99,'kcal/mol'), + S298 = (84.3,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVDZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 392, + label = "NO2OONO2", + molecule = +""" +1 N 0 0 {2,D} {3,S} {4,S} +2 O 0 2 {1,D} +3 O 0 3 {1,S} +4 O 0 2 {1,S} {5,S} +5 O 0 2 {4,S} {6,S} +6 N 0 0 {5,S} {7,D} {8,S} +7 O 0 2 {6,D} +8 O 0 3 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([25.13,29.07,32.28,34.86,38.46,40.51,41.95],'cal/(mol*K)'), + H298 = (9.17,'kcal/mol'), + S298 = (85.26,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVDZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 395, + label = "CH3NNN", + molecule = +""" +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 N 0 1 {1,S} {3,D} +3 N 0 0 {2,D} {7,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 N 0 2 {3,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([15.07,17.67,20.07,22.16,25.53,28.02,31.67],'cal/(mol*K)'), + H298 = (71.26,'kcal/mol'), + S298 = (67.73,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 398, + label = "HNNNH2", + molecule = +""" +1 N 0 1 {2,S} {4,S} {5,S} +2 N 0 1 {1,S} {3,D} +3 N 0 1 {2,D} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.92,14.14,16,17.52,20.01,21.88,24.8],'cal/(mol*K)'), + H298 = (54,'kcal/mol'), + S298 = (59.9,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, cosine rotor fit +""", +) + +entry( + index = 400, + label = "NH2NHOJ", + molecule = +""" +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 2 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 O 1 2 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.75,16.17,18.23,19.9,22.45,24.23,26.66],'cal/(mol*K)'), + H298 = (35.58,'kcal/mol'), + S298 = (64.2,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 401, + label = "CH3C_NO2_3", + molecule = +""" +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 0 {1,S} {6,S} {7,S} {8,S} +3 N 0 0 {1,S} {9,D} {10,S} +4 N 0 0 {1,S} {11,D} {12,S} +5 N 0 0 {1,S} {13,D} {14,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 O 0 2 {3,D} +10 O 0 3 {3,S} +11 O 0 2 {4,D} +12 O 0 3 {4,S} +13 O 0 2 {5,D} +14 O 0 3 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([39.81,46.45,51.32,55.08,60.81,64.66,69.39],'cal/(mol*K)'), + H298 = (-12.48,'kcal/mol'), + S298 = (98.37,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVDZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 402, + label = "CH3NONOCH3", + molecule = +""" +1 C 0 0 {3,S} {5,S} {6,S} {7,S} +2 C 0 0 {4,S} {8,S} {9,S} {10,S} +3 N 0 0 {1,S} {4,D} {11,S} +4 N 0 0 {2,S} {3,D} {12,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {2,S} +11 O 0 3 {3,S} +12 O 0 3 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([25.06,30.02,34.47,38.4,44.75,49.3,55.94],'cal/(mol*K)'), + H298 = (16.57,'kcal/mol'), + S298 = (79.86,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC, not N=N rotor +""", +) + +entry( + index = 403, + label = "CH_NO2_2J", + molecule = +""" +1 C 1 0 {2,S} {3,S} {4,S} +2 N 0 0 {1,S} {5,D} {6,S} +3 N 0 0 {1,S} {7,D} {8,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +6 O 0 3 {2,S} +7 O 0 2 {3,D} +8 O 0 3 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([23.99,27.36,30,32.09,35.08,37.02,39.23],'cal/(mol*K)'), + H298 = (41.56,'kcal/mol'), + S298 = (85.95,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVDZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 431, + label = "NH2NO", + molecule = +""" +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 O 0 2 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.88,13.8,15.49,16.89,19.03,20.56,22.69],'cal/(mol*K)'), + H298 = (18.82,'kcal/mol'), + S298 = (59.74,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 432, + label = "NNOJJ", + molecule = +""" +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} +3 O 1 2 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([9.44,10.35,11.1,11.65,12.39,12.88,13.41],'cal/(mol*K)'), + H298 = (94.33,'kcal/mol'), + S298 = (59.97,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +""", +) + +entry( + index = 434, + label = "NNH2(S)", + molecule = +""" +1 N 0 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 N 2S 2 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.61,9.45,10.46,11.48,13.24,14.63,16.86],'cal/(mol*K)'), + H298 = (71.66,'kcal/mol'), + S298 = (52.09,'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = u""" - level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, - history = [ - ("Mon Nov 18 10:25:25 2012","Beat Buesser ","action","""Beat Buesser created this value."""), - ], ) diff --git a/input/transport/groups/nonring.py b/input/transport/groups/nonring.py index 5df7fa8567..0617cd280d 100644 --- a/input/transport/groups/nonring.py +++ b/input/transport/groups/nonring.py @@ -16,9 +16,6 @@ transportGroup = None, shortDesc = u"""Dummy node for head of tree""", longDesc = u"""""", - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow made up this empty entry."""), ], ) entry( @@ -31,9 +28,6 @@ transportGroup = None, shortDesc = u"""Dummy node for head of tree""", longDesc = u"""""", - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow made up this empty entry."""), ], ) entry( @@ -46,9 +40,6 @@ transportGroup = None, shortDesc = u"""Dummy node for head of tree""", longDesc = u"""""", - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow made up this empty entry."""), ], ) entry( index = 0, # another 0!! @@ -60,9 +51,6 @@ transportGroup = None, shortDesc = u"""Dummy node for head of tree""", longDesc = u"""""", - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow made up this empty entry."""), ], ) entry( @@ -88,9 +76,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -116,9 +101,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -144,9 +126,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -172,9 +151,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -199,9 +175,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -226,9 +199,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -253,9 +223,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -279,9 +246,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -305,9 +269,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -332,9 +293,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -358,9 +316,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -384,9 +339,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -410,9 +362,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -437,9 +386,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -464,9 +410,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -492,9 +435,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -519,9 +459,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -547,9 +484,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -575,9 +509,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -603,9 +534,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -631,9 +559,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -659,9 +584,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -687,9 +609,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -712,9 +631,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -738,9 +654,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -764,9 +677,6 @@ u""" """, - history = [ - ("2013/03/14 12:15:49","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) diff --git a/input/transport/groups/ring.py b/input/transport/groups/ring.py index 0b306bfcd0..00985f5a42 100755 --- a/input/transport/groups/ring.py +++ b/input/transport/groups/ring.py @@ -19,9 +19,6 @@ u""" """, - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow made up this empty entry."""), ], ) entry( @@ -34,9 +31,6 @@ transportGroup = None, shortDesc = u"""Dummy node for head of tree""", longDesc = u"""""", - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow made up this empty entry."""), ], ) entry( @@ -49,9 +43,6 @@ transportGroup = None, shortDesc = u"""Dummy node for head of tree""", longDesc = u"""""", - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow made up this empty entry."""), ], ) entry( index = 0, # another 0!! @@ -63,9 +54,6 @@ transportGroup = None, shortDesc = u"""Dummy node for head of tree""", longDesc = u"""""", - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow made up this empty entry."""), ], ) entry( @@ -91,9 +79,6 @@ u""" """, - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -119,9 +104,6 @@ u""" """, - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -147,9 +129,6 @@ u""" """, - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -174,9 +153,6 @@ u""" """, - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -201,9 +177,6 @@ u""" """, - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -230,9 +203,6 @@ Joback's thesis has no data for such species. I'm copying R=CH-R in a ring. """, - history = [ - ("2013/11/22 00:01:03","Richard West ","action", - """Richard West made this up"""), ], ) entry( @@ -258,9 +228,6 @@ Joback's thesis has no data for such species. I'm copying R=CH-R in a ring. """, - history = [ - ("2013/11/22 19:22:03","Richard West ","action", - """Richard West made this up"""), ], ) @@ -285,9 +252,6 @@ u""" """, - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -312,9 +276,6 @@ u""" """, - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -338,9 +299,6 @@ u""" """, - history = [ - ("2013/03/14 12:53:03","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) diff --git a/input/transport/libraries/GRI-Mech.py b/input/transport/libraries/GRI-Mech.py index 9012fe383b..ee9a22acf4 100644 --- a/input/transport/libraries/GRI-Mech.py +++ b/input/transport/libraries/GRI-Mech.py @@ -23,9 +23,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) @@ -34,7 +31,7 @@ label = "C(T)", molecule = """ -1 C 4T +1 C 4T 0 """, transport = TransportData( shapeIndex = 0, @@ -49,9 +46,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -59,8 +53,8 @@ label = "C2", molecule = """ -1 C 1 {2,T} -2 C 1 {1,T} +1 C 1 0 {2,T} +2 C 1 0 {1,T} """, transport = TransportData( shapeIndex = 1, @@ -75,9 +69,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -85,9 +76,9 @@ label = "C2O", molecule = """ -1 C 2 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 2 0 {2,D} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} """, transport = TransportData( shapeIndex = 1, @@ -102,9 +93,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -128,9 +116,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -139,9 +124,9 @@ label = "C2H", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 C 1 0 {2,T} """, transport = TransportData( shapeIndex = 1, @@ -156,9 +141,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -166,10 +148,10 @@ label = "C2H2", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 H 0 {3,S} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {4,S} +4 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 1, @@ -184,9 +166,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -194,12 +173,12 @@ label = "C2H2OH", molecule = """ -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,S} {5,S} -3 O 0 {2,S} {6,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {3,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,S} {5,S} +3 O 0 2 {2,S} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -214,9 +193,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -224,11 +200,11 @@ label = "C2H3", molecule = """ -1 H 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 H 0 0 {2,S} +2 C 1 0 {1,S} {3,D} +3 C 0 0 {2,D} {4,S} {5,S} +4 H 0 0 {3,S} +5 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -243,9 +219,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -253,12 +226,12 @@ label = "C2H4", molecule = """ -1 H 0 {3,S} -2 H 0 {3,S} -3 C 0 {1,S} {2,S} {4,D} -4 C 0 {3,D} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 H 0 0 {3,S} +2 H 0 0 {3,S} +3 C 0 0 {1,S} {2,S} {4,D} +4 C 0 0 {3,D} {5,S} {6,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -273,9 +246,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -283,13 +253,13 @@ label = "C2H5", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 0 0 {1,S} {5,S} {6,S} {7,S} +5 H 0 0 {4,S} +6 H 0 0 {4,S} +7 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -304,9 +274,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -314,14 +281,14 @@ label = "C2H6", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 H 0 0 {5,S} """, transport = TransportData( shapeIndex = 2, @@ -336,9 +303,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -362,9 +326,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -389,9 +350,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -400,11 +358,11 @@ label = "C3H2", molecule = """ -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 C 1 0 {2,D} {5,S} +4 H 0 0 {1,S} +5 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -419,9 +377,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -445,9 +400,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -456,15 +408,15 @@ label = "C3H6", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 C 0 0 {2,S} {7,S} {8,S} {9,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -479,9 +431,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -505,9 +454,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -532,9 +478,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -543,16 +486,16 @@ label = "I*C3H7", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,S} {7,S} +3 C 0 0 {2,S} {8,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -567,9 +510,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -577,16 +517,16 @@ label = "N*C3H7", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,S} {6,S} {7,S} +3 C 0 0 {2,S} {8,S} {9,S} {10,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -601,9 +541,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -611,17 +548,17 @@ label = "C3H8", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 C 0 {5,S} {9,S} {10,S} {11,S} -9 H 0 {8,S} -10 H 0 {8,S} -11 H 0 {8,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,S} {8,S} +6 H 0 0 {5,S} +7 H 0 0 {5,S} +8 C 0 0 {5,S} {9,S} {10,S} {11,S} +9 H 0 0 {8,S} +10 H 0 0 {8,S} +11 H 0 0 {8,S} """, transport = TransportData( shapeIndex = 2, @@ -636,9 +573,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -646,11 +580,11 @@ label = "C4H", molecule = """ -1 C 1 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,T} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {5,S} +5 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 1, @@ -665,9 +599,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -675,12 +606,12 @@ label = "C4H2", molecule = """ -1 C 0 {2,T} {5,S} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {6,S} -5 H 0 {1,S} -6 H 0 {4,S} +1 C 0 0 {2,T} {5,S} +2 C 0 0 {1,T} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {6,S} +5 H 0 0 {1,S} +6 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 1, @@ -695,9 +626,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -721,9 +649,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -748,9 +673,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -759,19 +681,19 @@ label = "C4H9", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 1 0 {2,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 C 0 0 {3,S} {11,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -786,9 +708,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -796,19 +715,19 @@ label = "I*C4H9", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 C 0 {3,S} {11,S} {12,S} {13,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} -13 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 1 0 {1,S} {3,S} {8,S} +3 C 0 0 {2,S} {4,S} {9,S} {10,S} +4 C 0 0 {3,S} {11,S} {12,S} {13,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {3,S} +10 H 0 0 {3,S} +11 H 0 0 {4,S} +12 H 0 0 {4,S} +13 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -823,9 +742,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -849,9 +765,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -876,9 +789,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -903,9 +813,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -930,9 +837,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -957,9 +861,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -984,9 +885,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -1011,9 +909,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -1038,19 +933,16 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' entry( index = 37, - label = "CH(Q)", + label = "CH(D)", molecule = """ -1 C 3Q {2,S} -2 H 0 {1,S} +1 C 3D 0 {2,S} +2 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 1, @@ -1065,9 +957,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1075,9 +964,9 @@ label = "CH2", molecule = """ -1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2T 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -1092,9 +981,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1102,9 +988,9 @@ label = "CH2(S)", molecule = """ -1 C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 C 2S 0 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -1119,9 +1005,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -1145,9 +1028,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -1156,14 +1036,14 @@ label = "CH2CHCCH", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {7,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {8,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -1178,9 +1058,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1188,15 +1065,15 @@ label = "CH2CHCCH2", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {7,S} +3 C 1 0 {2,S} {4,D} +4 C 0 0 {3,D} {8,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {4,S} +9 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -1211,9 +1088,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1221,14 +1095,14 @@ label = "CH2CHCH2", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 C 0 0 {2,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -1243,9 +1117,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1253,15 +1124,15 @@ label = "CH2CHCHCH", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 1 {3,D} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {7,S} +3 C 0 0 {2,S} {4,D} {8,S} +4 C 1 0 {3,D} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -1276,9 +1147,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1286,16 +1154,16 @@ label = "CH2CHCHCH2", molecule = """ -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} {8,S} -4 C 0 {3,D} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,D} {5,S} {6,S} +2 C 0 0 {1,D} {3,S} {7,S} +3 C 0 0 {2,S} {4,D} {8,S} +4 C 0 0 {3,D} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -1310,9 +1178,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1320,11 +1185,11 @@ label = "CH2CO", molecule = """ -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 C 0 {1,D} {5,D} -5 O 0 {4,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 C 0 0 {1,D} {5,D} +5 O 0 2 {4,D} """, transport = TransportData( shapeIndex = 2, @@ -1339,9 +1204,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1349,10 +1211,10 @@ label = "CH2O", molecule = """ -1 C 0 {2,S} {3,S} {4,D} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,D} +1 C 0 0 {2,S} {3,S} {4,D} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,D} """, transport = TransportData( shapeIndex = 2, @@ -1367,9 +1229,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1377,11 +1236,11 @@ label = "CH2OH", molecule = """ -1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} {5,S} -5 H 0 {4,S} +1 C 1 0 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 O 0 2 {1,S} {5,S} +5 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -1396,9 +1255,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1424,9 +1280,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1434,12 +1287,12 @@ label = "CH3CC", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,T} -3 C 1 {2,T} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,T} +3 C 1 0 {2,T} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -1454,9 +1307,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1464,15 +1314,15 @@ label = "CH3CCCH2", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 1 {3,S} {8,S} {9,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {4,S} +4 C 1 0 {3,S} {8,S} {9,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {4,S} +9 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -1487,9 +1337,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1497,16 +1344,16 @@ label = "CH3CCCH3", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 C 0 {3,S} {8,S} {9,S} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {4,S} -9 H 0 {4,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {4,S} +4 C 0 0 {3,S} {8,S} {9,S} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {4,S} +9 H 0 0 {4,S} +10 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -1521,9 +1368,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1531,14 +1375,14 @@ label = "CH3CCH2", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 C 0 0 {2,D} {7,S} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {3,S} +8 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -1553,9 +1397,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1563,14 +1404,14 @@ label = "CH3CHCH", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 1 {2,D} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,D} {7,S} +3 C 1 0 {2,D} {8,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {2,S} +8 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -1585,9 +1426,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1595,16 +1433,16 @@ label = "CH3CH2CCH", molecule = """ -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {10,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {4,S} +1 C 0 0 {2,S} {5,S} {6,S} {7,S} +2 C 0 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {10,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {1,S} +8 H 0 0 {2,S} +9 H 0 0 {2,S} +10 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -1619,9 +1457,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1629,13 +1464,13 @@ label = "CH3CHO", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {1,S} {6,S} {7,D} -6 H 0 {5,S} -7 O 0 {5,D} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 C 0 0 {1,S} {6,S} {7,D} +6 H 0 0 {5,S} +7 O 0 2 {5,D} """, transport = TransportData( shapeIndex = 2, @@ -1650,9 +1485,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1660,12 +1492,12 @@ label = "CH2CHO", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} {6,S} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,D} {6,S} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, transport = TransportData( shapeIndex = 2, @@ -1680,9 +1512,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1690,12 +1519,12 @@ label = "CH3CO", molecule = """ -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} +1 C 0 0 {2,S} {4,S} {5,S} {6,S} +2 C 1 0 {1,S} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -1710,9 +1539,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1720,11 +1546,11 @@ label = "CH3O", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -1739,9 +1565,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1749,12 +1572,12 @@ label = "CH3OH", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 O 0 2 {1,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} """, transport = TransportData( shapeIndex = 2, @@ -1769,9 +1592,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1779,11 +1599,11 @@ label = "CH4", molecule = """ -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 C 0 0 {2,S} {3,S} {4,S} {5,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -1798,9 +1618,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -1824,9 +1641,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -1835,8 +1649,8 @@ label = "CN", molecule = """ -1 C 1 {2,T} -2 N 0 {1,T} +1 C 1 0 {2,T} +2 N 0 0 {1,T} """, transport = TransportData( shapeIndex = 1, @@ -1851,9 +1665,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -1877,9 +1688,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -1904,9 +1712,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -1915,8 +1720,8 @@ label = "CO", molecule = """ -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, transport = TransportData( shapeIndex = 1, @@ -1931,9 +1736,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1941,9 +1743,9 @@ label = "CO2", molecule = """ -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 0 {2,D} {3,D} +2 O 0 2 {1,D} +3 O 0 2 {1,D} """, transport = TransportData( shapeIndex = 1, @@ -1958,9 +1760,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -1968,7 +1767,7 @@ label = "H", molecule = """ -1 H 1 +1 H 1 0 """, transport = TransportData( shapeIndex = 0, @@ -1983,9 +1782,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -2009,9 +1805,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -2020,8 +1813,8 @@ label = "H2", molecule = """ -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 1, @@ -2036,9 +1829,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2046,13 +1836,13 @@ label = "H2CCCCH", molecule = """ -1 C 1 {2,S} {5,S} {6,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} +1 C 1 0 {2,S} {5,S} {6,S} +2 C 0 0 {1,S} {3,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {1,S} +7 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -2067,9 +1857,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2077,13 +1864,13 @@ label = "H2CCCCH2", molecule = """ -1 C 0 {2,D} {4,S} {5,S} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {6,S} {7,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} +1 C 0 0 {2,D} {4,S} {5,S} +2 C 0 0 {1,D} {3,D} +3 C 0 0 {2,D} {6,S} {7,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} +7 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -2098,9 +1885,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2108,12 +1892,12 @@ label = "H2CCCH", molecule = """ -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {6,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} +1 C 1 0 {2,S} {4,S} {5,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {6,S} +4 H 0 0 {1,S} +5 H 0 0 {1,S} +6 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -2128,9 +1912,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2138,10 +1919,10 @@ label = "H2CN", molecule = """ -1 C 0 {2,D} {3,S} {4,S} -2 N 1 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 C 0 0 {2,D} {3,S} {4,S} +2 N 1 1 {1,D} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 1, @@ -2156,9 +1937,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2166,10 +1944,10 @@ label = "H2NO", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 O 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 O 1 2 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -2184,9 +1962,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2194,9 +1969,9 @@ label = "H2O", molecule = """ -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -2211,9 +1986,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2221,10 +1993,10 @@ label = "H2O2", molecule = """ -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} +1 H 0 0 {2,S} +2 O 0 2 {1,S} {3,S} +3 O 0 2 {2,S} {4,S} +4 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -2239,9 +2011,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2249,11 +2018,11 @@ label = "HC2N2", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 N 0 {3,S} {5,D} -5 N 1 {4,D} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 C 0 0 {2,T} {4,S} +4 N 0 1 {3,S} {5,D} +5 N 1 1 {4,D} """, transport = TransportData( shapeIndex = 1, @@ -2268,9 +2037,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2278,13 +2044,13 @@ label = "HCCHCCH", molecule = """ -1 C 1 {2,D} {5,S} -2 C 0 {1,D} {3,S} {6,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} {7,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {4,S} +1 C 1 0 {2,D} {5,S} +2 C 0 0 {1,D} {3,S} {6,S} +3 C 0 0 {2,S} {4,T} +4 C 0 0 {3,T} {7,S} +5 H 0 0 {1,S} +6 H 0 0 {2,S} +7 H 0 0 {4,S} """, transport = TransportData( shapeIndex = 2, @@ -2299,9 +2065,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2309,10 +2072,10 @@ label = "HCCO", molecule = """ -1 C 1 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 H 0 {1,S} +1 C 1 0 {2,D} {4,S} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} +4 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -2327,9 +2090,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2355,9 +2115,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2365,11 +2122,11 @@ label = "HCCOH", molecule = """ -1 C 0 {2,T} {4,S} -2 C 0 {1,T} {3,S} -3 O 0 {2,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} +1 C 0 0 {2,T} {4,S} +2 C 0 0 {1,T} {3,S} +3 O 0 2 {2,S} {5,S} +4 H 0 0 {1,S} +5 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -2384,9 +2141,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2394,9 +2148,9 @@ label = "HCN", molecule = """ -1 H 0 {2,S} -2 C 0 {1,S} {3,T} -3 N 0 {2,T} +1 H 0 0 {2,S} +2 C 0 0 {1,S} {3,T} +3 N 0 1 {2,T} """, transport = TransportData( shapeIndex = 1, @@ -2411,9 +2165,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2421,9 +2172,9 @@ label = "HCO", molecule = """ -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 C 1 0 {2,D} {3,S} +2 O 0 2 {1,D} +3 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -2438,9 +2189,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -2464,9 +2212,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) ''' @@ -2493,9 +2238,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2503,10 +2245,10 @@ label = "HOCN", molecule = """ -1 H 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 N 0 {3,T} +1 H 0 0 {2,S} +2 O 0 2 {1,S} {3,S} +3 C 0 0 {2,S} {4,T} +4 N 0 1 {3,T} """, transport = TransportData( shapeIndex = 2, @@ -2521,9 +2263,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2531,10 +2270,10 @@ label = "HNCO", molecule = """ -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 H 0 0 {2,S} +2 N 0 1 {1,S} {3,D} +3 C 0 0 {2,D} {4,D} +4 O 0 2 {3,D} """, transport = TransportData( shapeIndex = 2, @@ -2549,9 +2288,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2559,10 +2295,10 @@ label = "HNNO", molecule = """ -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 N 0 {2,D} {4,S} -4 O 1 {3,S} +1 H 0 0 {2,S} +2 N 0 1 {1,S} {3,D} +3 N 0 1 {2,D} {4,S} +4 O 1 2 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -2577,9 +2313,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2587,9 +2320,9 @@ label = "HNO", molecule = """ -1 H 0 {2,S} -2 N 0 {1,S} {3,D} -3 O 0 {2,D} +1 H 0 0 {2,S} +2 N 0 1 {1,S} {3,D} +3 O 0 2 {2,D} """, transport = TransportData( shapeIndex = 2, @@ -2604,9 +2337,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2614,10 +2344,10 @@ label = "HNOH", molecule = """ -1 H 0 {2,S} -2 N 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 H 0 {3,S} +1 H 0 0 {2,S} +2 N 1 1 {1,S} {3,S} +3 O 0 2 {2,S} {4,S} +4 H 0 0 {3,S} """, transport = TransportData( shapeIndex = 2, @@ -2632,9 +2362,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2642,9 +2369,9 @@ label = "HO2", molecule = """ -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +1 O 1 2 {2,S} +2 O 0 2 {1,S} {3,S} +3 H 0 0 {2,S} """, transport = TransportData( shapeIndex = 2, @@ -2659,9 +2386,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2669,7 +2393,7 @@ label = "N(Q)", molecule = """ -1 N 3Q +1 N 3Q 1 """, transport = TransportData( shapeIndex = 0, @@ -2684,9 +2408,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2694,8 +2415,8 @@ label = "N2", molecule = """ -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, transport = TransportData( shapeIndex = 1, @@ -2710,9 +2431,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2720,10 +2438,10 @@ label = "N2H2", molecule = """ -1 N 0 {2,D} {3,S} -2 N 0 {1,D} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 N 0 1 {2,D} {3,S} +2 N 0 1 {1,D} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, transport = TransportData( shapeIndex = 2, @@ -2738,9 +2456,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2748,11 +2463,11 @@ label = "N2H3", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 N 1 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 1 1 {1,S} {5,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} """, transport = TransportData( shapeIndex = 2, @@ -2767,9 +2482,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2777,12 +2489,12 @@ label = "N2H4", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 N 0 {1,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 N 0 1 {1,S} {5,S} {6,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} +5 H 0 0 {2,S} +6 H 0 0 {2,S} """, transport = TransportData( shapeIndex = 2, @@ -2797,9 +2509,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2824,9 +2533,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2834,9 +2540,9 @@ label = "NCN", molecule = """ -1 N 1 {2,D} -2 C 0 {1,D} {3,D} -3 N 1 {2,D} +1 N 1 1 {2,D} +2 C 0 0 {1,D} {3,D} +3 N 1 1 {2,D} """, transport = TransportData( shapeIndex = 1, @@ -2851,9 +2557,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2861,9 +2564,9 @@ label = "NCO", molecule = """ -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} +1 N 0 1 {2,T} +2 C 0 0 {1,T} {3,S} +3 O 1 2 {2,S} """, transport = TransportData( shapeIndex = 1, @@ -2878,9 +2581,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2888,8 +2588,8 @@ label = "NH(T)", molecule = """ -1 N 2T {2,S} -2 H 0 {1,S} +1 N 2T 1 {2,S} +2 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 1, @@ -2904,9 +2604,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2914,9 +2611,9 @@ label = "NH2", molecule = """ -1 N 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 N 1 1 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -2931,9 +2628,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2941,10 +2635,10 @@ label = "NH3", molecule = """ -1 N 0 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 N 0 1 {2,S} {3,S} {4,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} +4 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -2959,9 +2653,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -2986,9 +2677,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -3012,9 +2700,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -3022,10 +2707,10 @@ label = "NCNO", molecule = """ -1 N 0 {2,T} -2 C 0 {1,T} {3,S} -3 N 0 {2,S} {4,D} -4 O 0 {3,D} +1 N 0 1 {2,T} +2 C 0 0 {1,T} {3,S} +3 N 0 1 {2,S} {4,D} +4 O 0 2 {3,D} """, transport = TransportData( shapeIndex = 2, @@ -3040,9 +2725,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -3067,9 +2749,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -3077,7 +2756,7 @@ label = "O(T)", molecule = """ -1 O 2T +1 O 2T 2 """, transport = TransportData( shapeIndex = 0, @@ -3092,9 +2771,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -3102,8 +2778,8 @@ label = "O2", molecule = """ -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, transport = TransportData( shapeIndex = 1, @@ -3118,9 +2794,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -3128,8 +2801,8 @@ label = "OH", molecule = """ -1 O 1 {2,S} -2 H 0 {1,S} +1 O 1 2 {2,S} +2 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 1, @@ -3144,7 +2817,4 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) \ No newline at end of file diff --git a/input/transport/libraries/PrimaryTransportLibrary.py b/input/transport/libraries/PrimaryTransportLibrary.py index 3680ab6dd2..05fc7c93cc 100644 --- a/input/transport/libraries/PrimaryTransportLibrary.py +++ b/input/transport/libraries/PrimaryTransportLibrary.py @@ -7,15 +7,13 @@ longDesc = u""" """ -recommended = True - entry( index = 1, label = "H2", molecule = """ -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 0 {2,S} +2 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 1, @@ -30,10 +28,6 @@ u""" """, - history = [ - ("Mon Feb 25 2:00:00 2013","Jake Barlow ","action","" - "Jake Barlow imported this entry from the old RMG database."""), - ], ) entry( @@ -41,8 +35,8 @@ label = "O2", molecule = """ -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 2 {2,S} +2 O 1 2 {1,S} """, transport = TransportData( shapeIndex = 1, @@ -57,10 +51,6 @@ u""" """, - history = [ - ("Mon Feb 25 2:00:00 2013","Jake Barlow ","action","" - "Jake Barlow imported this entry from the old RMG database."""), - ], ) entry( @@ -68,9 +58,9 @@ label = "H2O", molecule = """ -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 O 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -85,10 +75,6 @@ u""" """, - history = [ - ("Mon Feb 25 2:00:00 2013","Jake Barlow ","action","" - "Jake Barlow imported this entry from the old RMG database."""), - ], ) entry( @@ -96,10 +82,10 @@ label = "H2O2", molecule = """ -1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 O 0 2 {2,S} {3,S} +2 O 0 2 {1,S} {4,S} +3 H 0 0 {1,S} +4 H 0 0 {2,S} """, transport = TransportData( shapeIndex = 2, @@ -114,10 +100,6 @@ u""" """, - history = [ - ("Mon Feb 25 2:00:00 2013","Jake Barlow ","action","" - "Jake Barlow imported this entry from the old RMG database."""), - ], ) entry( @@ -125,9 +107,9 @@ label = "CO2", molecule = """ -1 O 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 O 0 2 {2,D} +2 C 0 0 {1,D} {3,D} +3 O 0 2 {2,D} """, transport = TransportData( shapeIndex = 1, @@ -142,10 +124,6 @@ u""" """, - history = [ - ("Mon Feb 25 2:00:00 2013","Jake Barlow ","action","" - "Jake Barlow imported this entry from the old RMG database."""), - ], ) entry( @@ -153,8 +131,8 @@ label = "CO", molecule = """ -1 C 2T {2,D} -2 O 0 {1,D} +1 C 0 1 {2,T} +2 O 0 1 {1,T} """, transport = TransportData( shapeIndex = 1, @@ -169,10 +147,6 @@ u""" """, - history = [ - ("Mon Feb 25 2:00:00 2013","Jake Barlow ","action","" - "Jake Barlow imported this entry from the old RMG database."""), - ], ) entry( @@ -180,9 +154,9 @@ label = "H2S", molecule = """ -1 S 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 S 0 2 {2,S} {3,S} +2 H 0 0 {1,S} +3 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 2, @@ -197,10 +171,6 @@ u""" """, - history = [ - ("Mon Feb 25 2:00:00 2013","Jake Barlow ","action","" - "Jake Barlow imported this entry from the old RMG database."""), - ], ) entry( @@ -208,8 +178,8 @@ label = "N2", molecule = """ -1 N 0 {2,T} -2 N 0 {1,T} +1 N 0 1 {2,T} +2 N 0 1 {1,T} """, transport = TransportData( shapeIndex = 1, @@ -224,9 +194,6 @@ u""" """, - history = [ - ("2013/04/17 21:20:48","Jake Barlow ","action", - """Jake Barlow imported this entry from the old RMG database."""), ], ) entry( @@ -234,7 +201,7 @@ label = "C(S)", molecule = """ -1 C 4S +1 C 4S 0 """, transport = TransportData( shapeIndex = 0, @@ -249,9 +216,6 @@ u""" """, - history = [ - ("2013/12/07 21:20:48","Beat Buesser ","action", - """Beat Buesser created this entry."""), ], ) entry( @@ -259,8 +223,8 @@ label = "NH(S)", molecule = """ -1 N 2S {2,S} -2 H 0 {1,S} +1 N 2S 1 {2,S} +2 H 0 0 {1,S} """, transport = TransportData( shapeIndex = 1, @@ -275,9 +239,6 @@ u""" """, - history = [ - ("2013/12/07 21:20:48","Beat Buesser ","action", - """Beat Buesser created this entry."""), ], ) entry( @@ -285,7 +246,7 @@ label = "N(D)", molecule = """ -1 N 3D +1 N 3D 1 """, transport = TransportData( shapeIndex = 0, @@ -300,7 +261,4 @@ u""" """, - history = [ - ("2013/12/07 21:20:48","Beat Buesser ","action", - """Beat Buesser created this entry."""), ], ) \ No newline at end of file diff --git a/output/RMG_database/ForbiddenStructures.txt b/output/RMG_database/ForbiddenStructures.txt index 94a04a5459..31bffa85ea 100644 --- a/output/RMG_database/ForbiddenStructures.txt +++ b/output/RMG_database/ForbiddenStructures.txt @@ -1,60 +1,123 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// dictionary -// -//////////////////////////////////////////////////////////////////////////////// - -Carbene_D -1 C 2T {2,D} -2 C 0 {1,D} - -Carbene_S -1 C 2T {2,S} -2 R!H 0 {1,S} +//O2b +//1 O 1 {2,S} +//2 O 1 {1,S} O3 -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} O3. -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 1 {2,S} O3.. -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 O 1 {2,S} O4 -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} O4. -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 1 {3,S} O4.. -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 1 {3,S} +Carbene_S +1 C 2T {2,S} +2 R!H 0 {1,S} + +Carbene_D +1 C 2T {2,D} +2 C 0 {1,D} + +// Cyclic C3O is a saddle point and immediately becomes +// linear C3O according to http://dx.doi.org/10.1039/b718817j cyclic-C3O -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 0 {1,S} {4,T} -4 C 0 {1,S} {3,T} +1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 C 0 {4,T} {1,S} +4 C 0 {3,T} {1,S} +// Cyclopropyne is unstable according to http://dx.doi.org/10.1021/ja960762n +// but note that cyclopropene-1,2-diyl, which is the same geometry but with a +// double bond and 2 radicals instead of a triple bond, is stable and now in +// the primaryThermoLibrary. cyclopropyne -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {3,S} -3 C 0 {1,S} {2,S} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} +1 C 0 {2,T} {3,S} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,S} {5,S} {1,S} +4 H 0 {3,S} +5 H 0 {3,S} + +//gmagoon 2/22/10: forbid physically unlikely cyclic cumulenic C3 species to prevent infinite recursion error in getToEndOfAxis; UPDATE: this issue should be fixed by my updates to ChemGraph, so we don't need to make this a forbiddenStructure +//cC3 +//1 C 0 {2,D} {3,D} +//2 C 0 {1,D} {3,D} +//3 C 0 {1,D} {2,D} + +//HCS +//1 C 1 {2,D} +//2 S 0 {1,D} + +S3 +1 S 0 {2,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} + +S3.. +1 S 1 {2,S} +2 S 0 {1,S} {3,S} +3 S 1 {2,S} + +C8H7S2J +1 S 0 {5,S} {11,S} +2 C 0 {3,D} {6,S} {18,S} +3 C 0 {4,S} {13,S} {2,D} +4 C 0 {3,S} {5,D} {7,S} +5 C 0 {4,D} {1,S} {8,S} +6 H 0 {2,S} +7 H 0 {4,S} +8 H 0 {5,S} +9 S 0 {10,S} {13,S} +10 C 0 {9,S} {11,S} {14,S} {15,S} +11 C 0 {10,S} {12,S} {1,S} {16,S} +12 C 0 {11,S} {13,D} {17,S} +13 C 0 {12,D} {9,S} {3,S} +14 H 0 {10,S} +15 H 0 {10,S} +16 H 0 {11,S} +17 H 0 {12,S} +18 H 0 {2,S} +C8H7S2J(2) +1 S 0 {5,S} {11,S} +2 C 0 {3,D} {6,S} {18,S} +3 C 0 {4,S} {13,S} {2,D} +4 C 0 {3,S} {5,D} {7,S} +5 C 0 {4,D} {1,S} {8,S} +6 H 0 {2,S} +7 H 0 {4,S} +8 H 0 {5,S} +9 S 0 {10,S} {13,S} +10 C 0 {9,S} {11,S} {14,S} {15,S} +11 C 0 {10,S} {12,S} {1,S} {16,S} +12 C 0 {11,S} {13,D} {17,S} +13 C 0 {12,D} {9,S} {3,S} +14 H 0 {10,S} +15 H 0 {10,S} +16 H 0 {11,S} +17 H 0 {12,S} +18 H 0 {2,S} diff --git a/output/RMG_database/frequencies_groups/Dictionary.txt b/output/RMG_database/frequencies_groups/Dictionary.txt index bdc7ef248a..5a83d170e0 100644 --- a/output/RMG_database/frequencies_groups/Dictionary.txt +++ b/output/RMG_database/frequencies_groups/Dictionary.txt @@ -1,1057 +1,1059 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Functional Group Values dictionary -// -//////////////////////////////////////////////////////////////////////////////// - -C_R0 -1 * C 0 - -RsCH3 -Union {RsCH3x0, RsCH3x1, RsCH3x2} - -RdCH2 -Union {RdCH2x0, RdCH2x1, RdCH2x2} - -CtCH -Union {CtCHx0, CtCHx1} - -RsCH2sR -Union {RsCH2sRx00, RsCH2sRx11, RsCH2sRx01, RsCH2sRx02, RsCH2sRx12, RsCH2sRx22} - -Aldehyde -Union {Aldehydex0, Aldehydex1, Aldehydex2} - -Ketene -Union {Ketenex0, Ketenex1, Ketenex2} - -Cumulene -Union {Cumulenex00, Cumulenex01, Cumulenex11, Cumulenex02, Cumulenex12, Cumulenex22} - -CdCHsR -Union {CdCHsRx00, CdCHsRx01, CdCHsRx10, CdCHsRx11, CdCHsRx02, CdCHsRx20, CdCHsRx12, CdCHsRx21, CdCHsRx22} - -CtCsR -Union {CtCsRx00, CtCsRx01, CtCsRx10, CtCsRx11, CtCsRx02, CtCsRx12} - -RsCHsR2 -Union {RsCHsR2x000, RsCHsR2x111, RsCHsR2x222, RsCHsR2x001, RsCHsR2x002, RsCHsR2x110, RsCHsR2x112, RsCHsR2x220, RsCHsR2x221, RsCHsR2x012} - -RdCsR2 -Union {RdCsR2x000, RdCsR2x001, RdCsR2x011, RdCsR2x002, RdCsR2x012, RdCsR2x022, RdCsR2x100, RdCsR2x101, RdCsR2x111, RdCsR2x102, RdCsR2x112, RdCsR2x122, RdCsR2x200, RdCsR2x201, RdCsR2x211, RdCsR2x202, RdCsR2x212, RdCsR2x222} - -Ketone -Union {Ketonex00, Ketonex01, Ketonex11, Ketonex02, Ketonex12, Ketonex22} - -RsCsR3 -Union {RsCsR3x0000, RsCsR3x1111, RsCsR3x2222, RsCsR3x0001, RsCsR3x0002, RsCsR3x1110, RsCsR3x1112, RsCsR3x2220, RsCsR3x2221, RsCsR3x0011, RsCsR3x0022, RsCsR3x1122, RsCsR3x0012, RsCsR3x0112, RsCsR3x0122} - -C_R1 -1 * C 1 - -RsCH2r -Union {RsCH2rx0, RsCH2rx1, RsCH2rx2} - -RdCHr -Union {RdCHrx0, RdCHrx1, RdCHrx2} - -CtCr -Union {CtCrx0, CtCrx1} - -RsCHrsR -Union {RsCHrsRx00, RsCHrsRx01, RsCHrsRx11, RsCHrsRx02, RsCHrsRx12, RsCHrsRx22} - -OdCrsR -Union {OdCrsRx0, OdCrsRx1, OdCrsRx2} - -CdCrsR -Union {CdCrsRx00, CdCrsRx01, CdCrsRx10, CdCrsRx11, CdCrsRx02, CdCrsRx20, CdCrsRx12, CdCrsRx21, CdCrsRx22} - -RsCrsR2 -Union {RsCrsR2x000, RsCrsR2x111, RsCrsR2x222, RsCrsR2x001, RsCrsR2x002, RsCrsR2x110, RsCrsR2x112, RsCrsR2x220, RsCrsR2x221, RsCrsR2x012} - -C_R2 -1 * C {2S,2T} - -RsCHrr -Union {RsCHrrx0, RsCHrrx1, RsCHrrx2} - -RdCrr -Union {RdCrrx0, RdCrrx1, RdCrrx2} - -RsCrrsR -Union {RsCrrsRx00, RsCrrsRx01, RsCrrsRx11, RsCrrsRx02, RsCrrsRx12, RsCrrsRx22} - -O_R0 -1 * O 0 - -Alcohol -Union {Alcoholx0, Alcoholx1, Alcoholx2} - -Ether -Union {Etherx00, Etherx01, Etherx11, Etherx02, Etherx12, Etherx22} - -ROOH -Union {ROOHx0, ROOHx1, ROOHx2} - -ROOR -Union {ROORx00, ROORx01, ROORx11, ROORx02, ROORx12, ROORx22} - -Peroxy -Union {Peroxyx0, Peroxyx1, Peroxyx2} - -O_R1 -1 * O 1 - -Oxy -Union {Oxyx0, Oxyx1, Oxyx2} - -RsCsR3x0122 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 1 {1,S} -4 R!H {2S,2T} {1,S} -5 R!H {2S,2T} {1,S} - -RdCsR2x122 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 1 {1,D} -3 R!H {2S,2T} {1,S} -4 R!H {2S,2T} {1,S} - -Etherx11 -1 * O 0 {2,S} {3,S} -2 C 1 {1,S} -3 C 1 {1,S} - -RsCrsR2x002 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H {2S,2T} {1,S} - -RsCHrsRx22 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} -4 H 0 {1,S} - -RsCrsR2x000 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} - -RsCrsR2x001 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 1 {1,S} - -RsCHsR2x000 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 H 0 {1,S} - -RsCHsR2x001 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 1 {1,S} -5 H 0 {1,S} - -RsCHsR2x002 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H {2S,2T} {1,S} -5 H 0 {1,S} - -Etherx02 -1 * O 0 {2,S} {3,S} -2 C 0 {1,S} -3 C {2S,2T} {1,S} - -RsCrrsRx11 -1 * C {2S,2T} {2,S} {3,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} - -RdCHrx0 -1 * C 1 {2,D} {3,S} -2 R!H 0 {1,D} -3 H 0 {1,S} - -RdCHrx1 -1 * C 1 {2,D} {3,S} -2 R!H 1 {1,D} -3 H 0 {1,S} - -RdCHrx2 -1 * C 1 {2,D} {3,S} -2 R!H {2S,2T} {1,D} -3 H 0 {1,S} - -RsCHrsRx11 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 H 0 {1,S} - -RsCsR3x0000 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} - -RsCrrsRx22 -1 * C {2S,2T} {2,S} {3,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} - -CdCHsRx11 -1 * C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} -3 R!H 1 {1,S} -4 H 0 {1,S} - -RsCsR3x0002 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H {2S,2T} {1,S} - -RsCsR3x1122 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 R!H {2S,2T} {1,S} -5 R!H {2S,2T} {1,S} - -RsCsR3x0022 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H {2S,2T} {1,S} -5 R!H {2S,2T} {1,S} - -RsCH2rx0 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} - -RdCsR2x112 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 1 {1,D} -3 R!H 1 {1,S} -4 R!H {2S,2T} {1,S} - -RsCH2rx1 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} - -RsCH2rx2 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H {2S,2T} {1,S} -3 H 0 {1,S} -4 H 0 {1,S} - -Aldehydex0 -1 * C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 R!H 0 {1,S} -4 H 0 {1,S} - -Aldehydex1 -1 * C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 R!H 1 {1,S} -4 H 0 {1,S} - -Aldehydex2 -1 * C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 R!H {2S,2T} {1,S} -4 H 0 {1,S} - -CtCrx0 -1 * C 1 {2,T} -2 C 0 {1,T} - -CtCrx1 -1 * C 1 {2,T} -2 C 1 {1,T} - -CdCrsRx20 -1 * C 1 {2,D} {3,S} -2 C {2S,2T} {1,D} -3 R!H 0 {1,S} - -CdCrsRx22 -1 * C 1 {2,D} {3,S} -2 C {2S,2T} {1,D} -3 R!H {2S,2T} {1,S} - -RdCsR2x200 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H {2S,2T} {1,D} -3 R!H 0 {1,S} -4 R!H 0 {1,S} - -RdCsR2x201 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H {2S,2T} {1,D} -3 R!H 0 {1,S} -4 R!H 1 {1,S} - -CdCrsRx21 -1 * C 1 {2,D} {3,S} -2 C {2S,2T} {1,D} -3 R!H 1 {1,S} - -CdCHsRx22 -1 * C 0 {2,D} {3,S} {4,S} -2 C {2S,2T} {1,D} -3 R!H {2S,2T} {1,S} -4 H 0 {1,S} - -CdCHsRx20 -1 * C 0 {2,D} {3,S} {4,S} -2 C {2S,2T} {1,D} -3 R!H 0 {1,S} -4 H 0 {1,S} - -CdCHsRx21 -1 * C 0 {2,D} {3,S} {4,S} -2 C {2S,2T} {1,D} -3 R!H 1 {1,S} -4 H 0 {1,S} - -ROOHx2 -1 * O 0 {2,S} {3,S} -2 C {2S,2T} {1,S} -3 O 0 {1,S} {4,S} -4 H 0 {3,S} - -ROOHx0 -1 * O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} {4,S} -4 H 0 {3,S} - -ROOHx1 -1 * O 0 {2,S} {3,S} -2 C 1 {1,S} -3 O 0 {1,S} {4,S} -4 H 0 {3,S} - -Ketonex01 -1 * C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 0 {1,S} -4 C 1 {1,S} - -Ketonex00 -1 * C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 0 {1,S} -4 C 0 {1,S} - -R!H -Union {R!Hx0, R!Hx1, R!Hx2} - -Ketonex02 -1 * C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 0 {1,S} -4 C {2S,2T} {1,S} - -RdCrrx1 -1 * C {2S,2T} {2,D} -2 R!H 1 {1,D} - -RsCH2sRx12 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 1 {1,S} -3 R!H {2S,2T} {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -RsCH2sRx11 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -RdCsR2x202 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H {2S,2T} {1,D} -3 R!H 0 {1,S} -4 R!H {2S,2T} {1,S} - -RsCsR3x0001 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 1 {1,S} - -CdCHsRx12 -1 * C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} -3 R!H {2S,2T} {1,S} -4 H 0 {1,S} - -CdCHsRx10 -1 * C 0 {2,D} {3,S} {4,S} -2 C 1 {1,D} -3 R!H 0 {1,S} -4 H 0 {1,S} - -RdCsR2x212 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H {2S,2T} {1,D} -3 R!H 1 {1,S} -4 R!H {2S,2T} {1,S} - -RdCsR2x211 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H {2S,2T} {1,D} -3 R!H 1 {1,S} -4 R!H 1 {1,S} - -Oxyx2 -1 * O 1 {2,S} -2 C {2S,2T} {1,S} - -Etherx00 -1 * O 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} - -Etherx01 -1 * O 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 1 {1,S} - -OdCrsRx2 -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H {2S,2T} {1,S} - -RdCrrx2 -1 * C {2S,2T} {2,D} -2 R!H {2S,2T} {1,D} - -RdCrrx0 -1 * C {2S,2T} {2,D} -2 R!H 0 {1,D} - -CdCrsRx11 -1 * C 1 {2,D} {3,S} -2 C 1 {1,D} -3 R!H 1 {1,S} - -Ketonex12 -1 * C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 1 {1,S} -4 C {2S,2T} {1,S} - -Oxyx1 -1 * O 1 {2,S} -2 C 1 {1,S} - -Oxyx0 -1 * O 1 {2,S} -2 C 0 {1,S} - -RsCHsR2x220 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} -4 R!H 0 {1,S} -5 H 0 {1,S} - -RsCHsR2x221 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} -4 R!H 1 {1,S} -5 H 0 {1,S} - -RsCHsR2x222 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} -4 R!H {2S,2T} {1,S} -5 H 0 {1,S} - -Ketonex11 -1 * C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 1 {1,S} -4 C 1 {1,S} - -RsCHsR2x112 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 R!H {2S,2T} {1,S} -5 H 0 {1,S} - -RsCHsR2x110 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 R!H 0 {1,S} -5 H 0 {1,S} - -RsCHsR2x111 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 R!H 1 {1,S} -5 H 0 {1,S} - -RsCH2sRx01 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 1 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -RsCH2sRx00 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -RsCrsR2x112 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 R!H {2S,2T} {1,S} - -RsCH2sRx02 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H {2S,2T} {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -ROORx22 -1 * O 0 {2,S} {3,S} -2 C {2S,2T} {1,S} -3 O 0 {1,S} {4,S} -4 C {2S,2T} {3,S} - -Cumulenex02 -1 * C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C {2S,2T} {1,D} - -Cumulenex01 -1 * C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 1 {1,D} - -Cumulenex00 -1 * C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 0 {1,D} - -CdCHsRx00 -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 R!H 0 {1,S} -4 H 0 {1,S} - -CdCHsRx01 -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 R!H 1 {1,S} -4 H 0 {1,S} - -CdCHsRx02 -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 R!H {2S,2T} {1,S} -4 H 0 {1,S} - -RsCsR3x0011 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 1 {1,S} -5 R!H 1 {1,S} - -RdCsR2x102 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 1 {1,D} -3 R!H 0 {1,S} -4 R!H {2S,2T} {1,S} - -RdCsR2x101 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 1 {1,D} -3 R!H 0 {1,S} -4 R!H 1 {1,S} - -RdCsR2x100 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 1 {1,D} -3 R!H 0 {1,S} -4 R!H 0 {1,S} - -RdCsR2x002 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 0 {1,D} -3 R!H 0 {1,S} -4 R!H {2S,2T} {1,S} - -Ketonex22 -1 * C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C {2S,2T} {1,S} -4 C {2S,2T} {1,S} - -RdCsR2x000 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 0 {1,D} -3 R!H 0 {1,S} -4 R!H 0 {1,S} - -RdCsR2x001 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 0 {1,D} -3 R!H 0 {1,S} -4 R!H 1 {1,S} - -RsCrsR2x110 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 R!H 0 {1,S} - -RsCrsR2x111 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 R!H 1 {1,S} - -OdCrsRx1 -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H 1 {1,S} - -OdCrsRx0 -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H 0 {1,S} - -RsCsR3x1111 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 R!H 1 {1,S} -5 R!H 1 {1,S} - -CtCsRx12 -1 * C 0 {2,T} {3,S} -2 C 1 {1,T} -3 R!H {2S,2T} {1,S} - -CtCsRx10 -1 * C 0 {2,T} {3,S} -2 C 1 {1,T} -3 R!H 0 {1,S} - -CtCsRx11 -1 * C 0 {2,T} {3,S} -2 C 1 {1,T} -3 R!H 1 {1,S} - -RsCsR3x1112 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 R!H 1 {1,S} -5 R!H {2S,2T} {1,S} - -Cumulenex11 -1 * C 0 {2,D} {3,D} -2 C 1 {1,D} -3 C 1 {1,D} - -Cumulenex12 -1 * C 0 {2,D} {3,D} -2 C 1 {1,D} -3 C {2S,2T} {1,D} - -RsCrsR2x012 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 1 {1,S} -4 R!H {2S,2T} {1,S} - -Ketenex2 -1 * C 0 {2,D} {3,D} -2 O 0 {1,D} -3 R!H {2S,2T} {1,D} - -Ketenex0 -1 * C 0 {2,D} {3,D} -2 O 0 {1,D} -3 R!H 0 {1,D} - -Ketenex1 -1 * C 0 {2,D} {3,D} -2 O 0 {1,D} -3 R!H 1 {1,D} - -RdCsR2x011 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 0 {1,D} -3 R!H 1 {1,S} -4 R!H 1 {1,S} - -Peroxyx1 -1 * O 0 {2,S} {3,S} -2 C 1 {1,S} -3 O 1 {1,S} - -RdCsR2x012 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 0 {1,D} -3 R!H 1 {1,S} -4 R!H {2S,2T} {1,S} - -Peroxyx0 -1 * O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 1 {1,S} - -RsCsR3x0112 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 1 {1,S} -4 R!H 1 {1,S} -5 R!H {2S,2T} {1,S} - -RsCH2sRx22 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Peroxyx2 -1 * O 0 {2,S} {3,S} -2 C {2S,2T} {1,S} -3 O 1 {1,S} - -ROORx01 -1 * O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} {4,S} -4 C 1 {3,S} - -ROORx00 -1 * O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} - -ROORx02 -1 * O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} {4,S} -4 C {2S,2T} {3,S} - -RsCHrsRx12 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 1 {1,S} -3 R!H {2S,2T} {1,S} -4 H 0 {1,S} - -RsCsR3x2222 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} -4 R!H {2S,2T} {1,S} -5 R!H {2S,2T} {1,S} - -RsCsR3x2221 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} -4 R!H {2S,2T} {1,S} -5 R!H 1 {1,S} - -RsCsR3x2220 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} -4 R!H {2S,2T} {1,S} -5 R!H 0 {1,S} - -RsCH3x0 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -RsCH3x1 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 1 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -RsCH3x2 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H {2S,2T} {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cumulenex22 -1 * C 0 {2,D} {3,D} -2 C {2S,2T} {1,D} -3 C {2S,2T} {1,D} - -CtCsRx01 -1 * C 0 {2,T} {3,S} -2 C 0 {1,T} -3 R!H 1 {1,S} - -CtCsRx00 -1 * C 0 {2,T} {3,S} -2 C 0 {1,T} -3 R!H 0 {1,S} - -CtCsRx02 -1 * C 0 {2,T} {3,S} -2 C 0 {1,T} -3 R!H {2S,2T} {1,S} - -Etherx22 -1 * O 0 {2,S} {3,S} -2 C {2S,2T} {1,S} -3 C {2S,2T} {1,S} - -CtCHx0 -1 * C 0 {2,T} {3,S} -2 C 0 {1,T} -3 H 0 {1,S} - -CtCHx1 -1 * C 0 {2,T} {3,S} -2 C 1 {1,T} -3 H 0 {1,S} - -RsCsR3x1110 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 1 {1,S} -3 R!H 1 {1,S} -4 R!H 1 {1,S} -5 R!H 0 {1,S} - -RdCsR2x022 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 0 {1,D} -3 R!H {2S,2T} {1,S} -4 R!H {2S,2T} {1,S} - -ROORx12 -1 * O 0 {2,S} {3,S} -2 C 1 {1,S} -3 O 0 {1,S} {4,S} -4 C {2S,2T} {3,S} - -ROORx11 -1 * O 0 {2,S} {3,S} -2 C 1 {1,S} -3 O 0 {1,S} {4,S} -4 C 1 {3,S} - -RsCHrsRx01 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 1 {1,S} -4 H 0 {1,S} - -RsCHrsRx00 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 H 0 {1,S} - -RsCHrsRx02 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H {2S,2T} {1,S} -4 H 0 {1,S} - -RdCsR2x111 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 1 {1,D} -3 R!H 1 {1,S} -4 R!H 1 {1,S} - -RsCHrrx0 -1 * C {2S,2T} {2,S} {3,S} -2 R!H 0 {1,S} -3 H 0 {1,S} - -RsCHrrx1 -1 * C {2S,2T} {2,S} {3,S} -2 R!H 1 {1,S} -3 H 0 {1,S} - -RsCHrrx2 -1 * C {2S,2T} {2,S} {3,S} -2 R!H {2S,2T} {1,S} -3 H 0 {1,S} - -RsCrrsRx12 -1 * C {2S,2T} {2,S} {3,S} -2 R!H 1 {1,S} -3 R!H {2S,2T} {1,S} - -R!Hx0 -1 * R!H 0 - -R!Hx1 -1 * R!H 1 - -R!Hx2 -1 * R!H {2S,2T} - -CdCrsRx10 -1 * C 1 {2,D} {3,S} -2 C 1 {1,D} -3 R!H 0 {1,S} - -CdCrsRx12 -1 * C 1 {2,D} {3,S} -2 C 1 {1,D} -3 R!H {2S,2T} {1,S} - -Alcoholx2 -1 * O 0 {2,S} {3,S} -2 C {2S,2T} {1,S} -3 H 0 {1,S} - -Alcoholx1 -1 * O 0 {2,S} {3,S} -2 C 1 {1,S} -3 H 0 {1,S} - -Alcoholx0 -1 * O 0 {2,S} {3,S} -2 C 0 {1,S} -3 H 0 {1,S} - -RsCHsR2x012 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 1 {1,S} -4 R!H {2S,2T} {1,S} -5 H 0 {1,S} - -Etherx12 -1 * O 0 {2,S} {3,S} -2 C 1 {1,S} -3 C {2S,2T} {1,S} - -RsCrrsRx01 -1 * C {2S,2T} {2,S} {3,S} -2 R!H 0 {1,S} -3 R!H 1 {1,S} - -RdCH2x0 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} - -RdCH2x1 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H 1 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} - -RdCH2x2 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H {2S,2T} {1,D} -3 H 0 {1,S} -4 H 0 {1,S} - -RsCrrsRx00 -1 * C {2S,2T} {2,S} {3,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} - -RsCsR3x0012 -1 * C 0 {2,S} {3,S} {4,S} {5,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 1 {1,S} -5 R!H {2S,2T} {1,S} - -CdCrsRx02 -1 * C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R!H {2S,2T} {1,S} - -CdCrsRx00 -1 * C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R!H 0 {1,S} - -CdCrsRx01 -1 * C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R!H 1 {1,S} - -RsCrsR2x222 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} -4 R!H {2S,2T} {1,S} - -RsCrrsRx02 -1 * C {2S,2T} {2,S} {3,S} -2 R!H 0 {1,S} -3 R!H {2S,2T} {1,S} - -RsCrsR2x220 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} -4 R!H 0 {1,S} - -RsCrsR2x221 -1 * C 1 {2,S} {3,S} {4,S} -2 R!H {2S,2T} {1,S} -3 R!H {2S,2T} {1,S} -4 R!H 1 {1,S} - -RdCsR2x222 -1 * C 0 {2,D} {3,S} {4,S} -2 R!H {2S,2T} {1,D} -3 R!H {2S,2T} {1,S} -4 R!H {2S,2T} {1,S} - +//Frequency dictionary: devised by Franklin Goldsmith +//implemented by Greg Magoon: 11/13/08 (based off Group_Dictionary.txt for Thermo) +//"counting nodes" (those that are counted by Franklin's code) denoted by ### +//"potential counting nodes" (not currently handled by frankie, cf. https://github.com/GreenGroup/RMG-Java/commit/a171151e334dfa563f97632cb687347e314f8f9b) denoted by *** +//modified 11/18/08 since {} notation for radicals doesn't seem to work + + R!H //L0 + Union {R!Hx0,R!Hx1,R!Hx2} + + R!Hx0 + 1 * R!H 0 + + R!Hx1 + 1 * R!H 1 + + R!Hx2 + 1 * R!H 2 + + C_R0 // L1 Node: Carbon, no radicals + 1 * C 0 + + RsCH3 // L2 Node: single-bonded to exactly one heavy atom ### + Union {RsCH3x0, RsCH3x1, RsCH3x2} + + RsCH3x0 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + RsCH3x1 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 1 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + RsCH3x2 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 2 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + RdCH2 //L2 Node: double-bonded to one heavy atom ### + Union {RdCH2x0, RdCH2x1, RdCH2x2} + + RdCH2x0 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 0 {1,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + + RdCH2x1 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 1 {1,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + + RdCH2x2 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 2 {1,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + + CtCH //L2 Node: triple-bonded to one heavy atom (carbon) ### + Union {CtCHx0,CtCHx1} + + CtCHx0 + 1 * C 0 {2,T} {3,S} + 2 C 0 {1,T} + 3 H 0 {1,S} + + CtCHx1 + 1 * C 0 {2,T} {3,S} + 2 C 1 {1,T} + 3 H 0 {1,S} + + RsCH2sR // L2 Node: single-bonded to exactly two heavy atoms ### + Union {RsCH2sRx00, RsCH2sRx11, RsCH2sRx01, RsCH2sRx02, RsCH2sRx12, RsCH2sRx22} + + RsCH2sRx00 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + RsCH2sRx11 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + RsCH2sRx01 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 1 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + RsCH2sRx02 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 2 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + RsCH2sRx12 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 1 {1,S} + 3 R!H 2 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + RsCH2sRx22 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Aldehyde // L2 Node: double-bonded to oxygen, single bonded to something else ### + Union {Aldehydex0, Aldehydex1, Aldehydex2} + + Aldehydex0 + 1 * C 0 {2,D} {3,S},{4,S} + 2 O 0 {1,D} + 3 R!H 0 {1,S} + 4 H 0 {1,S} + + Aldehydex1 + 1 * C 0 {2,D} {3,S},{4,S} + 2 O 0 {1,D} + 3 R!H 1 {1,S} + 4 H 0 {1,S} + + Aldehydex2 + 1 * C 0 {2,D} {3,S},{4,S} + 2 O 0 {1,D} + 3 R!H 2 {1,S} + 4 H 0 {1,S} + + Ketene // L2 Node: double-bonded to oxygen, double bonded to something else ### + Union {Ketenex0, Ketenex1, Ketenex2} + + Ketenex0 + 1 * C 0 {2,D} {3,D} + 2 O 0 {1,D} + 3 R!H 0 {1,D} + + Ketenex1 + 1 * C 0 {2,D} {3,D} + 2 O 0 {1,D} + 3 R!H 1 {1,D} + + Ketenex2 + 1 * C 0 {2,D} {3,D} + 2 O 0 {1,D} + 3 R!H 2 {1,D} + + Cumulene // L2 Node: double bonded to two carbons (cumulene) ### added by gmagoon + Union {Cumulenex00, Cumulenex01, Cumulenex11, Cumulenex02, Cumulenex12, Cumulenex22} + + Cumulenex00 + 1 * C 0 {2,D} {3,D} + 2 C 0 {1,D} + 3 C 0 {1,D} + + Cumulenex01 + 1 * C 0 {2,D} {3,D} + 2 C 0 {1,D} + 3 C 1 {1,D} + + Cumulenex11 + 1 * C 0 {2,D} {3,D} + 2 C 1 {1,D} + 3 C 1 {1,D} + + Cumulenex02 + 1 * C 0 {2,D} {3,D} + 2 C 0 {1,D} + 3 C 2 {1,D} + + Cumulenex12 + 1 * C 0 {2,D} {3,D} + 2 C 1 {1,D} + 3 C 2 {1,D} + + Cumulenex22 + 1 * C 0 {2,D} {3,D} + 2 C 2 {1,D} + 3 C 2 {1,D} + + CdCHsR // L2 Node: double-bonded to carbon, single bonded to something else ### + Union {CdCHsRx00, CdCHsRx01,CdCHsRx10,CdCHsRx11,CdCHsRx02,CdCHsRx20,CdCHsRx12,CdCHsRx21,CdCHsRx22} + + CdCHsRx00 + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 R!H 0 {1,S} + 4 H 0 {1,S} + + CdCHsRx10 + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 1 {1,D} + 3 R!H 0 {1,S} + 4 H 0 {1,S} + + CdCHsRx01 + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 R!H 1 {1,S} + 4 H 0 {1,S} + + CdCHsRx11 + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 1 {1,D} + 3 R!H 1 {1,S} + 4 H 0 {1,S} + + CdCHsRx02 + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 R!H 2 {1,S} + 4 H 0 {1,S} + + CdCHsRx20 + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 2 {1,D} + 3 R!H 0 {1,S} + 4 H 0 {1,S} + + CdCHsRx12 + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 1 {1,D} + 3 R!H 2 {1,S} + 4 H 0 {1,S} + + CdCHsRx21 + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 2 {1,D} + 3 R!H 1 {1,S} + 4 H 0 {1,S} + + CdCHsRx22 + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 2 {1,D} + 3 R!H 2 {1,S} + 4 H 0 {1,S} + + CtCsR // L2 Node: triple-bonded to carbon, single bonded to something else ### + Union {CtCsRx00, CtCsRx01, CtCsRx10, CtCsRx11, CtCsRx02, CtCsRx12} + + CtCsRx00 + 1 * C 0 {2,T} {3,S} + 2 C 0 {1,T} + 3 R!H 0 {1,S} + + CtCsRx01 + 1 * C 0 {2,T} {3,S} + 2 C 0 {1,T} + 3 R!H 1 {1,S} + + CtCsRx10 + 1 * C 0 {2,T} {3,S} + 2 C 1 {1,T} + 3 R!H 0 {1,S} + + CtCsRx11 + 1 * C 0 {2,T} {3,S} + 2 C 1 {1,T} + 3 R!H 1 {1,S} + + CtCsRx02 + 1 * C 0 {2,T} {3,S} + 2 C 0 {1,T} + 3 R!H 2 {1,S} + + CtCsRx12 + 1 * C 0 {2,T} {3,S} + 2 C 1 {1,T} + 3 R!H 2 {1,S} + + RsCHsR2 // L2 Node: single-bonded to exactly three heavy atoms and hydrogen ### + Union {RsCHsR2x000,RsCHsR2x111,RsCHsR2x222,RsCHsR2x001,RsCHsR2x002,RsCHsR2x110,RsCHsR2x112,RsCHsR2x220,RsCHsR2x221,RsCHsR2x012} + + RsCHsR2x000 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 0 {1,S} + 5 H 0 {1,S} + + RsCHsR2x111 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 R!H 1 {1,S} + 5 H 0 {1,S} + + RsCHsR2x222 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + 4 R!H 2 {1,S} + 5 H 0 {1,S} + + RsCHsR2x001 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 1 {1,S} + 5 H 0 {1,S} + + RsCHsR2x002 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 2 {1,S} + 5 H 0 {1,S} + + RsCHsR2x110 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 R!H 0 {1,S} + 5 H 0 {1,S} + + RsCHsR2x112 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 R!H 2 {1,S} + 5 H 0 {1,S} + + RsCHsR2x220 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + 4 R!H 0 {1,S} + 5 H 0 {1,S} + + RsCHsR2x221 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + 4 R!H 1 {1,S} + 5 H 0 {1,S} + + RsCHsR2x012 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 1 {1,S} + 4 R!H 2 {1,S} + 5 H 0 {1,S} + + RdCsR2 // L2 Node: single-bonded to exactly two heavy atoms and double bonded to another ### added by gmagoon + Union {RdCsR2x000,RdCsR2x001,RdCsR2x011,RdCsR2x002,RdCsR2x012,RdCsR2x022,RdCsR2x100,RdCsR2x101,RdCsR2x111,RdCsR2x102,RdCsR2x112,RdCsR2x122,RdCsR2x200,RdCsR2x201,RdCsR2x211,RdCsR2x202,RdCsR2x212,RdCsR2x222} + + RdCsR2x000 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 0 {1,D} + 3 R!H 0 {1,S} + 4 R!H 0 {1,S} + + RdCsR2x001 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 0 {1,D} + 3 R!H 0 {1,S} + 4 R!H 1 {1,S} + + RdCsR2x011 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 0 {1,D} + 3 R!H 1 {1,S} + 4 R!H 1 {1,S} + + RdCsR2x002 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 0 {1,D} + 3 R!H 0 {1,S} + 4 R!H 2 {1,S} + + RdCsR2x012 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 0 {1,D} + 3 R!H 1 {1,S} + 4 R!H 2 {1,S} + + RdCsR2x022 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 0 {1,D} + 3 R!H 2 {1,S} + 4 R!H 2 {1,S} + + RdCsR2x100 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 1 {1,D} + 3 R!H 0 {1,S} + 4 R!H 0 {1,S} + + RdCsR2x101 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 1 {1,D} + 3 R!H 0 {1,S} + 4 R!H 1 {1,S} + + RdCsR2x111 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 1 {1,D} + 3 R!H 1 {1,S} + 4 R!H 1 {1,S} + + RdCsR2x102 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 1 {1,D} + 3 R!H 0 {1,S} + 4 R!H 2 {1,S} + + RdCsR2x112 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 1 {1,D} + 3 R!H 1 {1,S} + 4 R!H 2 {1,S} + + RdCsR2x122 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 1 {1,D} + 3 R!H 2 {1,S} + 4 R!H 2 {1,S} + + RdCsR2x200 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 2 {1,D} + 3 R!H 0 {1,S} + 4 R!H 0 {1,S} + + RdCsR2x201 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 2 {1,D} + 3 R!H 0 {1,S} + 4 R!H 1 {1,S} + + RdCsR2x211 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 2 {1,D} + 3 R!H 1 {1,S} + 4 R!H 1 {1,S} + + RdCsR2x202 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 2 {1,D} + 3 R!H 0 {1,S} + 4 R!H 2 {1,S} + + RdCsR2x212 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 2 {1,D} + 3 R!H 1 {1,S} + 4 R!H 2 {1,S} + + RdCsR2x222 + 1 * C 0 {2,D} {3,S},{4,S} + 2 R!H 2 {1,D} + 3 R!H 2 {1,S} + 4 R!H 2 {1,S} + + Ketone // L3 Node: single-bonded to two carbons and double bonded to oxygen ### added by gmagoon; *this should be tested with RdCsR2 to make sure that deepest matching node is used + Union {Ketonex00,Ketonex01,Ketonex11,Ketonex02,Ketonex12,Ketonex22} + + Ketonex00 + 1 * C 0 {2,D} {3,S},{4,S} + 2 O 0 {1,D} + 3 C 0 {1,S} + 4 C 0 {1,S} + + Ketonex01 + 1 * C 0 {2,D} {3,S},{4,S} + 2 O 0 {1,D} + 3 C 0 {1,S} + 4 C 1 {1,S} + + Ketonex11 + 1 * C 0 {2,D} {3,S},{4,S} + 2 O 0 {1,D} + 3 C 1 {1,S} + 4 C 1 {1,S} + + Ketonex02 + 1 * C 0 {2,D} {3,S},{4,S} + 2 O 0 {1,D} + 3 C 0 {1,S} + 4 C 2 {1,S} + + Ketonex12 + 1 * C 0 {2,D} {3,S},{4,S} + 2 O 0 {1,D} + 3 C 1 {1,S} + 4 C 2 {1,S} + + Ketonex22 + 1 * C 0 {2,D} {3,S},{4,S} + 2 O 0 {1,D} + 3 C 2 {1,S} + 4 C 2 {1,S} + + RsCsR3 // L2 Node: single-bonded to four heavy atoms ### + Union{RsCsR3x0000,RsCsR3x1111,RsCsR3x2222,RsCsR3x0001,RsCsR3x0002,RsCsR3x1110,RsCsR3x1112,RsCsR3x2220,RsCsR3x2221,RsCsR3x0011,RsCsR3x0022,RsCsR3x1122,RsCsR3x0012,RsCsR3x0112,RsCsR3x0122} + + RsCsR3x0000 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 0 {1,S} + 5 R!H 0 {1,S} + + RsCsR3x1111 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 R!H 1 {1,S} + 5 R!H 1 {1,S} + + RsCsR3x2222 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + 4 R!H 2 {1,S} + 5 R!H 2 {1,S} + + RsCsR3x0001 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 0 {1,S} + 5 R!H 1 {1,S} + + RsCsR3x0002 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 0 {1,S} + 5 R!H 2 {1,S} + + RsCsR3x1110 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 R!H 1 {1,S} + 5 R!H 0 {1,S} + + RsCsR3x1112 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 R!H 1 {1,S} + 5 R!H 2 {1,S} + + RsCsR3x2220 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + 4 R!H 2 {1,S} + 5 R!H 0 {1,S} + + RsCsR3x2221 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + 4 R!H 2 {1,S} + 5 R!H 1 {1,S} + + RsCsR3x0011 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 1 {1,S} + 5 R!H 1 {1,S} + + RsCsR3x0022 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 2 {1,S} + 5 R!H 2 {1,S} + + RsCsR3x1122 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 R!H 2 {1,S} + 5 R!H 2 {1,S} + + RsCsR3x0012 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 1 {1,S} + 5 R!H 2 {1,S} + + RsCsR3x0112 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 1 {1,S} + 4 R!H 1 {1,S} + 5 R!H 2 {1,S} + + RsCsR3x0122 + 1 * C 0 {2,S} {3,S},{4,S},{5,S} + 2 R!H 0 {1,S} + 3 R!H 1 {1,S} + 4 R!H 2 {1,S} + 5 R!H 2 {1,S} + + C_R1 // L1 Node: carbon, one radical + 1 * C 1 + + RsCH2r // L2 Node: single-bonded to exactly one heavy atom ### + Union {RsCH2rx0,RsCH2rx1,RsCH2rx2} + + RsCH2rx0 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + + RsCH2rx1 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 1 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + + RsCH2rx2 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 2 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + + RdCHr //L2 Node: double-bonded to one heavy atom (vinylic) ### + Union {RdCHrx0,RdCHrx1,RdCHrx2} + + RdCHrx0 + 1 * C 1 {2,D} {3,S} + 2 R!H 0 {1,D} + 3 H 0 {1,S} + + RdCHrx1 + 1 * C 1 {2,D} {3,S} + 2 R!H 1 {1,D} + 3 H 0 {1,S} + + RdCHrx2 + 1 * C 1 {2,D} {3,S} + 2 R!H 2 {1,D} + 3 H 0 {1,S} + + CtCr //L2 Node: triple-bonded to one heavy atom (carbon) *** + Union {CtCrx0, CtCrx1} + + CtCrx0 + 1 * C 1 {2,T} + 2 C 0 {1,T} + + CtCrx1 + 1 * C 1 {2,T} + 2 C 1 {1,T} + + RsCHrsR // L2 Node: single-bonded to exactly two heavy atoms ### + Union {RsCHrsRx00,RsCHrsRx01,RsCHrsRx11,RsCHrsRx02,RsCHrsRx12,RsCHrsRx22} + + RsCHrsRx00 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 H 0 {1,S} + + RsCHrsRx01 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 0 {1,S} + 3 R!H 1 {1,S} + 4 H 0 {1,S} + + RsCHrsRx11 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 H 0 {1,S} + + RsCHrsRx02 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 0 {1,S} + 3 R!H 2 {1,S} + 4 H 0 {1,S} + + RsCHrsRx12 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 1 {1,S} + 3 R!H 2 {1,S} + 4 H 0 {1,S} + + RsCHrsRx22 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + 4 H 0 {1,S} + + OdCrsR // L2 Node: double-bonded to oxygen, single bonded to something else ### + Union {OdCrsRx0,OdCrsRx1,OdCrsRx2} + + OdCrsRx0 + 1 * C 1 {2,D} {3,S} + 2 O 0 {1,D} + 3 R!H 0 {1,S} + + OdCrsRx1 + 1 * C 1 {2,D} {3,S} + 2 O 0 {1,D} + 3 R!H 1 {1,S} + + OdCrsRx2 + 1 * C 1 {2,D} {3,S} + 2 O 0 {1,D} + 3 R!H 2 {1,S} + + CdCrsR // L2 Node: double-bonded to carbon, single bonded to something else ### + Union {CdCrsRx00,CdCrsRx01,CdCrsRx10,CdCrsRx11,CdCrsRx02,CdCrsRx20,CdCrsRx12,CdCrsRx21,CdCrsRx22} + + CdCrsRx00 + 1 * C 1 {2,D} {3,S} + 2 C 0 {1,D} + 3 R!H 0 {1,S} + + CdCrsRx01 + 1 * C 1 {2,D} {3,S} + 2 C 0 {1,D} + 3 R!H 1 {1,S} + + CdCrsRx10 + 1 * C 1 {2,D} {3,S} + 2 C 1 {1,D} + 3 R!H 0 {1,S} + + CdCrsRx11 + 1 * C 1 {2,D} {3,S} + 2 C 1 {1,D} + 3 R!H 1 {1,S} + + CdCrsRx02 + 1 * C 1 {2,D} {3,S} + 2 C 0 {1,D} + 3 R!H 2 {1,S} + + CdCrsRx20 + 1 * C 1 {2,D} {3,S} + 2 C 2 {1,D} + 3 R!H 0 {1,S} + + CdCrsRx12 + 1 * C 1 {2,D} {3,S} + 2 C 1 {1,D} + 3 R!H 2 {1,S} + + CdCrsRx21 + 1 * C 1 {2,D} {3,S} + 2 C 2 {1,D} + 3 R!H 1 {1,S} + + CdCrsRx22 + 1 * C 1 {2,D} {3,S} + 2 C 2 {1,D} + 3 R!H 2 {1,S} + + RsCrsR2 // L2 Node: single-bonded to exactly three heavy atoms ### + Union{RsCrsR2x000,RsCrsR2x111,RsCrsR2x222,RsCrsR2x001,RsCrsR2x002,RsCrsR2x110,RsCrsR2x112,RsCrsR2x220,RsCrsR2x221,RsCrsR2x012} + + RsCrsR2x000 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 0 {1,S} + + RsCrsR2x111 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 R!H 1 {1,S} + + RsCrsR2x222 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + 4 R!H 2 {1,S} + + RsCrsR2x001 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 1 {1,S} + + RsCrsR2x002 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + 4 R!H 2 {1,S} + + RsCrsR2x110 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 R!H 0 {1,S} + + RsCrsR2x112 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + 4 R!H 2 {1,S} + + RsCrsR2x220 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + 4 R!H 0 {1,S} + + RsCrsR2x221 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + 4 R!H 1 {1,S} + + RsCrsR2x012 + 1 * C 1 {2,S} {3,S},{4,S} + 2 R!H 0 {1,S} + 3 R!H 1 {1,S} + 4 R!H 2 {1,S} + + C_R2 // L1 Node: carbon, double radical + 1 * C 2 + + RsCHrr // L2 Node: single-bonded to exactly one heavy atom *** + Union {RsCHrrx0,RsCHrrx1,RsCHrrx2} + + RsCHrrx0 + 1 * C 2 {2,S} {3,S} + 2 R!H 0 {1,S} + 3 H 0 {1,S} + + RsCHrrx1 + 1 * C 2 {2,S} {3,S} + 2 R!H 1 {1,S} + 3 H 0 {1,S} + + RsCHrrx2 + 1 * C 2 {2,S} {3,S} + 2 R!H 2 {1,S} + 3 H 0 {1,S} + + RdCrr //L2 Node: double-bonded to one heavy atom (vinylic) *** + Union {RdCrrx0,RdCrrx1,RdCrrx2} + + RdCrrx0 + 1 * C 2 {2,D} + 2 R!H 0 {1,D} + + RdCrrx1 + 1 * C 2 {2,D} + 2 R!H 1 {1,D} + + RdCrrx2 + 1 * C 2 {2,D} + 2 R!H 2 {1,D} + + RsCrrsR // L2 Node: single-bonded to exactly two heavy atoms *** + Union {RsCrrsRx00,RsCrrsRx01,RsCrrsRx11,RsCrrsRx02,RsCrrsRx12,RsCrrsRx22} + + RsCrrsRx00 + 1 * C 2 {2,S} {3,S} + 2 R!H 0 {1,S} + 3 R!H 0 {1,S} + + RsCrrsRx01 + 1 * C 2 {2,S} {3,S} + 2 R!H 0 {1,S} + 3 R!H 1 {1,S} + + RsCrrsRx11 + 1 * C 2 {2,S} {3,S} + 2 R!H 1 {1,S} + 3 R!H 1 {1,S} + + RsCrrsRx02 + 1 * C 2 {2,S} {3,S} + 2 R!H 0 {1,S} + 3 R!H 2 {1,S} + + RsCrrsRx12 + 1 * C 2 {2,S} {3,S} + 2 R!H 1 {1,S} + 3 R!H 2 {1,S} + + RsCrrsRx22 + 1 * C 2 {2,S} {3,S} + 2 R!H 2 {1,S} + 3 R!H 2 {1,S} + + O_R0 // L1 Node:oxygen, no radicals + 1 * O 0 + + Alcohol // L2 Node: bound to hydrogen and one heavy atom (carbon) ### + Union {Alcoholx0,Alcoholx1,Alcoholx2} + + Alcoholx0 + 1 * O 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 H 0 {1,S} + + Alcoholx1 + 1 * O 0 {2,S} {3,S} + 2 C 1 {1,S} + 3 H 0 {1,S} + + Alcoholx2 + 1 * O 0 {2,S} {3,S} + 2 C 2 {1,S} + 3 H 0 {1,S} + + Ether // L2 Node: bound to two carbons ### + Union {Etherx00,Etherx01,Etherx11,Etherx02,Etherx12,Etherx22} + + Etherx00 + 1 * O 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + + Etherx01 + 1 * O 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 C 1 {1,S} + + Etherx11 + 1 * O 0 {2,S} {3,S} + 2 C 1 {1,S} + 3 C 1 {1,S} + + Etherx02 + 1 * O 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 C 2 {1,S} + + Etherx12 + 1 * O 0 {2,S} {3,S} + 2 C 1 {1,S} + 3 C 2 {1,S} + + Etherx22 + 1 * O 0 {2,S} {3,S} + 2 C 2 {1,S} + 3 C 2 {1,S} + + ROOH // L2 Node: bound to carbon and OH ### gmagoon: changed name from "Peroxide" to "ROOH" to distinguish from ROOR + Union {ROOHx0,ROOHx1,ROOHx2} + + ROOHx0 + 1 * O 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 O 0 {1,S} {4,S} + 4 H 0 {3,S} + + ROOHx1 + 1 * O 0 {2,S} {3,S} + 2 C 1 {1,S} + 3 O 0 {1,S} {4,S} + 4 H 0 {3,S} + + ROOHx2 + 1 * O 0 {2,S} {3,S} + 2 C 2 {1,S} + 3 O 0 {1,S} {4,S} + 4 H 0 {3,S} + + ROOR // L2 Node: bound to carbon and OC ### gmagoon: this will be double counted, so Franklin's code must divide by two + Union {ROORx00,ROORx01,ROORx11,ROORx02,ROORx12,ROORx22} + + ROORx00 + 1 * O 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 O 0 {1,S} {4,S} + 4 C 0 {3,S} + + ROORx01 + 1 * O 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 O 0 {1,S} {4,S} + 4 C 1 {3,S} + + ROORx11 + 1 * O 0 {2,S} {3,S} + 2 C 1 {1,S} + 3 O 0 {1,S} {4,S} + 4 C 1 {3,S} + + ROORx02 + 1 * O 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 O 0 {1,S} {4,S} + 4 C 2 {3,S} + + ROORx12 + 1 * O 0 {2,S} {3,S} + 2 C 1 {1,S} + 3 O 0 {1,S} {4,S} + 4 C 2 {3,S} + + ROORx22 + 1 * O 0 {2,S} {3,S} + 2 C 2 {1,S} + 3 O 0 {1,S} {4,S} + 4 C 2 {3,S} + + Peroxy // L2 Node: bound to carbon and O radical ### + Union {Peroxyx0,Peroxyx1,Peroxyx2} + + Peroxyx0 + 1 * O 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 O 1 {1,S} + + Peroxyx1 + 1 * O 0 {2,S} {3,S} + 2 C 1 {1,S} + 3 O 1 {1,S} + + Peroxyx2 + 1 * O 0 {2,S} {3,S} + 2 C 2 {1,S} + 3 O 1 {1,S} + + O_R1 // L1 Node: oxygen, one radical + 1 * O 1 + + + Oxy // L2 Node: bound to carbon *** + Union {Oxyx0,Oxyx1,Oxyx2} + + Oxyx0 + 1 * O 1 {2,S} + 2 C 0 {1,S} + + Oxyx1 + 1 * O 1 {2,S} + 2 C 1 {1,S} + + Oxyx2 + 1 * O 1 {2,S} + 2 C 2 {1,S} + +//111708 gmagoon: ketone needs to be added: carbon tree or oxygen tree?; I have tentatively put it as subset of RdCsR2 \ No newline at end of file diff --git a/output/RMG_database/frequencies_groups/Library.txt b/output/RMG_database/frequencies_groups/Library.txt old mode 100755 new mode 100644 index 39e10fd2b0..1982297c22 --- a/output/RMG_database/frequencies_groups/Library.txt +++ b/output/RMG_database/frequencies_groups/Library.txt @@ -1,30 +1,2 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Functional Group Values library -// -//////////////////////////////////////////////////////////////////////////////// - -1 RsCH3 6 3 2750.0 2850.0 2 1350.0 1500.0 1 700.0 800.0 1 1000.0 1100.0 1 1350.0 1400.0 1 900.0 1100.0 -2 RdCH2 2 2 2950.0 3100.0 1 1330.0 1430.0 1 900.0 1050.0 1 1000.0 1050.0 1 1600.0 1700.0 -3 CtCH 1 2 750.0 770.0 1 3350.0 3450.0 1 2000.0 2200.0 -4 RsCH2sR 4 2 2750.0 2850.0 1 1425.0 1450.0 1 1225.0 1275.0 1 1270.0 1340.0 1 700.0 800.0 1 300.0 400.0 -5 CdCHsR 1 1 2995.0 3025.0 1 975.0 1000.0 1 1300.0 1375.0 1 400.0 500.0 1 1630.0 1680.0 -6 Aldehyde 1 1 2695.0 2870.0 1 700.0 800.0 1 1380.0 1410.0 1 450.0 500.0 1 1750.0 1800.0 1 900.0 1100.0 -7 Cumulene 2 2 540.0 610.0 1 1970.0 2140.0 -8 Ketene 1 1 2110.0 2130.0 1 495.0 530.0 1 650.0 925.0 -9 CtCsR 1 1 2100.0 2250.0 1 500.0 550.0 -10 RsCHsR2 6 2 1380.0 1390.0 2 370.0 380.0 1 2800.0 3000.0 1 430.0 440.0 -11 RdCsR2 2 1 325.0 375.0 1 415.0 465.0 1 420.0 450.0 1 1700.0 1750.0 -12 Ketone 2 1 365.0 385.0 1 505.0 600.0 1 445.0 480.0 1 1700.0 1720.0 -13 RsCsR3 12 2 350.0 400.0 2 1190.0 1240.0 1 400.0 500.0 -14 RsCH2r 2 2 3000.0 3100.0 1 415.0 465.0 1 780.0 850.0 1 1435.0 1475.0 1 900.0 1100.0 -15 RdCHr 1 1 3115.0 3125.0 1 620.0 680.0 1 785.0 800.0 1 1600.0 1700.0 -16 RsCHrsR 2 1 3000.0 3050.0 1 390.0 425.0 1 1340.0 1360.0 1 335.0 370.0 -17 CdCrsR 1 1 1670.0 1700.0 1 300.0 440.0 -18 OdCrsR 1 1 1850.0 1860.0 1 440.0 470.0 1 900.0 1000.0 -19 RsCrsR2 6 2 360.0 370.0 1 300.0 400.0 -20 Alcohol 1 1 3580.0 3650.0 1 1210.0 1345.0 1 900.0 1100.0 -21 Ether 2 1 350.0 500.0 -22 ROOH 1 1 3580.0 3650.0 1 1300.0 1320.0 1 350.0 425.0 1 825.0 875.0 1 900.0 1100.0 -23 ROOR 2 1 350.0 500.0 1 795.0 815.0 -24 Peroxy 1 1 470.0 515.0 1 1100.0 1170.0 1 900.0 1100.0 +// There is no Library for frequency estimation, because that's handled by FRANKIE +// RMG only needs to identify the groups, so it only needs Dictionary.txt and Tree.txt \ No newline at end of file diff --git a/output/RMG_database/frequencies_groups/Tree.txt b/output/RMG_database/frequencies_groups/Tree.txt index 625e3a821e..93a4e32ed5 100644 --- a/output/RMG_database/frequencies_groups/Tree.txt +++ b/output/RMG_database/frequencies_groups/Tree.txt @@ -1,41 +1,41 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Functional Group Values tree -// -//////////////////////////////////////////////////////////////////////////////// +//Frequency tree: devised by Franklin Goldsmith +//implemented by Greg Magoon: 11/13/08 (based off Group_Tree.txt for Thermo) +//"counting nodes" (those that are counted by Franklin's code) denoted by ### -L1: R!H - L2: C_R0 - L3: RsCH3 - L3: RdCH2 - L3: CtCH - L3: RsCH2sR - L3: Aldehyde - L3: Ketene - L3: Cumulene - L3: CdCHsR - L3: CtCsR - L3: RsCHsR2 - L3: RdCsR2 - L4: Ketone - L3: RsCsR3 - L2: C_R1 - L3: RsCH2r - L3: RdCHr - L3: CtCr - L3: RsCHrsR - L3: OdCrsR - L3: CdCrsR - L3: RsCrsR2 - L2: C_R2 - L3: RsCHrr - L3: RdCrr - L3: RsCrrsR - L2: O_R0 - L3: Alcohol - L3: Ether - L3: ROOH - L3: ROOR - L3: Peroxy - L2: O_R1 - L3: Oxy + +L0: R!H + L1: C_R0 + L2: RsCH3 + L2: RdCH2 + L2: CtCH + L2: RsCH2sR + L2: Aldehyde + L2: Ketene + + L2: Cumulene + L2: CdCHsR + L2: CtCsR + L2: RsCHsR2 + L2: RdCsR2 + L3: Ketone + L2: RsCsR3 + L1: C_R1 + L2: RsCH2r + L2: RdCHr + L2: CtCr + L2: RsCHrsR + L2: OdCrsR + L2: CdCrsR + L2: RsCrsR2 + L1: C_R2 + L2: RsCHrr + L2: RdCrr + L2: RsCrrsR + L1: O_R0 + L2: Alcohol + L2: Ether + L2: ROOH + L2: ROOR + L2: Peroxy + L1: O_R1 + L2: Oxy diff --git a/output/RMG_database/kinetics_groups/1+2_Cycloaddition/comments.rst b/output/RMG_database/kinetics_groups/1+2_Cycloaddition/comments.rst index 1d69e51335..cba494b472 100644 --- a/output/RMG_database/kinetics_groups/1+2_Cycloaddition/comments.rst +++ b/output/RMG_database/kinetics_groups/1+2_Cycloaddition/comments.rst @@ -1,65 +1,57 @@ -------- -General -------- - - ------- -576 ------- - - ------- -577 ------- - - ------- -579 ------- -[194] Gaedtke, H. Symp. Int. Combust. Proc. 1973, 14, 295. -Excitation: direct photolysis, analysis: UV-Vis absorption, Pressure 0.1 - 1000 atm. O + C2H4 --> Oxirane - ------- -580 ------- -[194] Gaedtke, H. Symp. Int. Combust. Proc. 1973, 14, 295. -Excitation: direct photolysis, analysis: UV-Vis absorption, Pressure 0.1 - 1000 atm. O + CH3CH=CH2 --> methyloxirane - ------- -581 ------- -[195] Herbrechtsmeier, P. Reactions of O(3P) Atoms with Unsaturated C3 Hydrocarbons. In Combust. Inst. European Symp., 1973; pp13. -Absolute values measured directly. Excitation: discharge, analysis :GC, Pressure 0.01 atm. O + CH3CH=CH2 --> methyloxirane - ------- -582 ------- -[196] Smith, I.W.M. Trans. Faraday Soc. 1968, 64, 378. -Data derived from fitting to a complex mechanism. Excitation: flash photolysis, analysis : UV-Vis absorption. Pressure 0.13 atm - -O + 1-C4H8 --> ethyloxirane. Original uncertainty 3.0E+11 - ------- -583 ------- -[196] Smith, I.W.M. Trans. Faraday Soc. 1968, 64, 378. -Data derived from fitting to a complex mechanism. Excitation: flash photolysis, analysis : UV-Vis absorption. Pressure 0.13 atm - -O + iso-C4H8 --> 2,2- dimethyloxirane. Original uncertainty 1.2E+12 - ------- -584 ------- -[197] Cvetanovic, R. J. Chem. Phys. 1959, 30, 19. -Relative value measured (O + (Z)-2-C4H8 --> cis-2,3-dimethyloxirane/O + C2H4 = Oxirane --> 2.2E+01) - -Pressure 0.39 atm. Excitation : sensitized photolysis, analysis :GC. - ------- -585 ------- -[197] Cvetanovic, R. J. Chem. Phys. 1959, 30, 19. -Relative value measured (O + (CH3)2C=C(CH3)2 --> tetramethyl-oxirane/O + iso-C4H8 --> 2,2-Dimethyloxirane = 4.18) - -Pressure 0.39 atm. Excitation : sensitized photolysis, analysis :GC. - + +--- +579 +--- +[194] Gaedtke, H. Symp. Int. Combust. Proc. 1973, 14, 295. +Excitation: direct photolysis, analysis: UV-Vis absorption, Pressure 0.1 - 1000 atm. O + C2H4 --> Oxirane + + +--- +580 +--- +[194] Gaedtke, H. Symp. Int. Combust. Proc. 1973, 14, 295. +Excitation: direct photolysis, analysis: UV-Vis absorption, Pressure 0.1 - 1000 atm. O + CH3CH=CH2 --> methyloxirane + + +--- +581 +--- +[195] Herbrechtsmeier, P. Reactions of O(3P) Atoms with Unsaturated C3 Hydrocarbons. In Combust. Inst. European Symp., 1973; pp13. +Absolute values measured directly. Excitation: discharge, analysis :GC, Pressure 0.01 atm. O + CH3CH=CH2 --> methyloxirane + + +--- +582 +--- +[196] Smith, I.W.M. Trans. Faraday Soc. 1968, 64, 378. +Data derived from fitting to a complex mechanism. Excitation: flash photolysis, analysis : UV-Vis absorption. Pressure 0.13 atm + +O + 1-C4H8 --> ethyloxirane. Original uncertainty 3.0E+11 + + +--- +583 +--- +[196] Smith, I.W.M. Trans. Faraday Soc. 1968, 64, 378. +Data derived from fitting to a complex mechanism. Excitation: flash photolysis, analysis : UV-Vis absorption. Pressure 0.13 atm + +O + iso-C4H8 --> 2,2- dimethyloxirane. Original uncertainty 1.2E+12 + + +--- +584 +--- +[197] Cvetanovic, R. J. Chem. Phys. 1959, 30, 19. +Relative value measured (O + (Z)-2-C4H8 --> cis-2,3-dimethyloxirane/O + C2H4 = Oxirane --> 2.2E+01) + +Pressure 0.39 atm. Excitation : sensitized photolysis, analysis :GC. + + +--- +585 +--- +[197] Cvetanovic, R. J. Chem. Phys. 1959, 30, 19. +Relative value measured (O + (CH3)2C=C(CH3)2 --> tetramethyl-oxirane/O + iso-C4H8 --> 2,2-Dimethyloxirane = 4.18) + +Pressure 0.39 atm. Excitation : sensitized photolysis, analysis :GC. + diff --git a/output/RMG_database/kinetics_groups/1+2_Cycloaddition/dictionary.txt b/output/RMG_database/kinetics_groups/1+2_Cycloaddition/dictionary.txt index b74e0b4b10..10c3b901ae 100755 --- a/output/RMG_database/kinetics_groups/1+2_Cycloaddition/dictionary.txt +++ b/output/RMG_database/kinetics_groups/1+2_Cycloaddition/dictionary.txt @@ -1,352 +1,355 @@ -//////////////////////////////////////////////////////////////////////////////// +//f15_1,2-cycloaddition +// SR checked, 1/31/2003 + +// JS, correct typo from: +// +// mb_o2_doublebond +// 1 *1 O 0 {2,D} +// 2 *2 O 0 {2,D} +// +// to // -// 1+2_Cycloaddition dictionary +// mb_o2_doublebond +// 1 *1 O 0 {2,D} +// 2 *2 O 0 {1,D} // -//////////////////////////////////////////////////////////////////////////////// +// 2/3/2003 -o_atom -1 *3 O {2S,2T} +// Changed carbene definitions to be singlet, as far as I know triplet carbene cannot react this way without intersystem conversion. +// At least all the rates from Polino are for singlet carbene only. -nyee + +elec_def +Union {carbene, me_carbene, dime_carbene, ph_carbene, o_atom} carbene -1 *3 C {2S,2T} {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *3 C 2S {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} me_carbene -1 *3 C {2S,2T} {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *3 C 2S {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} + +dime_carbene +1 *3 C 2S {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} ph_carbene -1 *3 C {2S,2T} {2,S} {3,S} -2 Cb 0 {1,S} {4,B} {5,B} -3 H 0 {1,S} -4 Cb 0 {2,B} {6,B} -5 Cb 0 {2,B} {7,B} -6 Cb 0 {4,B} {8,B} -7 Cb 0 {5,B} {8,B} -8 Cb 0 {6,B} {7,B} +1 *3 C 2S {2,S} {3,S} +2 Cb 0 {1,S} {4,B} {5,B} +3 H 0 {1,S} +4 Cb 0 {2,B} {6,B} +5 Cb 0 {2,B} {7,B} +6 Cb 0 {4,B} {8,B} +7 Cb 0 {5,B} {8,B} +8 Cb 0 {6,B} {7,B} -dime_carbene -1 *3 C {2S,2T} {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +o_atom +1 *3 O 2 + +multiplebond +//Union {mb_carbonyl, mb_db, mb_tb, mb_benzb} +Union {mb_carbonyl, mb_db, mb_tb} mb_carbonyl -1 *1 CO 0 {2,D} -2 *2 O 0 {1,D} +1 *1 {CO,Cdd} 0 {2,D} +2 *2 O 0 {1,D} mb_carbonyl_2H -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 O 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 O 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} mb_carbonyl_HNd -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 O 0 {1,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 O 0 {1,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} mb_carbonyl_HDe -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 O 0 {1,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 O 0 {1,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_carbonyl_NdNd -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 O 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 O 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} mb_carbonyl_NdDe -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 O 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 O 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_carbonyl_DeDe -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 O 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_db -1 *1 Cd 0 {2,D} -2 *2 Cd 0 {1,D} +1 *1 {Cd,Cdd} 0 {2,D} +2 *2 {Cd,Cdd} 0 {1,D} mb_db_unsub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} mb_db_monosub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} mb_db_monosub_Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_monosub_De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_onecdisub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} mb_db_onecdisub_Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_onecdisub_oneDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_onecdisub_twoDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_twocdisub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 R!H 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} mb_db_twocdisub_Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_twocdisub_oneDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_twocdisub_twoDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_trisub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} mb_db_trisub_Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_trisub_oneMDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_trisub_oneDDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_trisub_onectwoDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_trisub_twoctwoDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_trisub_threeDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_tetrasub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} mb_db_tetrasub_Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_tetrasub_oneDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_tetrasub_onectwoDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_tetrasub_twoctwoDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_tetrasub_threeDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_tetrasub_fourDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -multiplebond -1 *1 {Cd,CO} 0 {2,D} -2 *2 {Cd,O} 0 {1,D} - -elec_def -Union {carbene, me_carbene, dime_carbene, ph_carbene, o_atom} - -cycle4 -1 *1 Cs 0 {2,S} {3,S} -2 *2 {Cs,O} 0 {1,S} {3,S} -3 *3 C {0,0} {1,S} {2,S} {4,S} {5,S} -4 Cb 0 {3,S} {6,B} {7,B} -5 H 0 {3,S} -6 Cb 0 {4,B} {8,B} -7 Cb 0 {4,B} {9,B} -8 Cb 0 {6,B} {10,B} -9 Cb 0 {7,B} {10,B} -10 Cb 0 {8,B} {9,B} - -cycle5 -1 *1 Cs 0 {2,S} {3,S} -2 *2 {Cs,O} 0 {1,S} {3,S} -3 *3 O {0,0} {1,S} {2,S} - -cycle3 -1 *1 Cs 0 {2,S} {3,S} -2 *2 {Cs,O} 0 {1,S} {3,S} -3 *3 C {0,0} {1,S} {2,S} {4,S} {5,S} -4 Cs 0 {3,S} {6,S} {7,S} {8,S} -5 Cs 0 {3,S} {9,S} {10,S} {11,S} -6 H 0 {4,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {5,S} -10 H 0 {5,S} -11 H 0 {5,S} - -cycle1 -1 *1 Cs 0 {2,S} {3,S} -2 *2 {Cs,O} 0 {1,S} {3,S} -3 *3 C {0,0} {1,S} {2,S} {4,S} {5,S} -4 H 0 {3,S} -5 H 0 {3,S} - -cycle2 -1 *1 Cs 0 {2,S} {3,S} -2 *2 {Cs,O} 0 {1,S} {3,S} -3 *3 C {0,0} {1,S} {2,S} {4,S} {5,S} -4 Cs 0 {3,S} {6,S} {7,S} {8,S} -5 H 0 {3,S} -6 H 0 {4,S} -7 H 0 {4,S} -8 H 0 {4,S} - -cycle -Union {cycle1, cycle2, cycle3, cycle4, cycle5} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +mb_db_dbSub +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cd 0 {1,D} +3 {Cd,Cdd} 0 {1,D} + +mb_tb +1 *1 Ct 0 {2,T} +2 *2 Ct 0 {1,T} + +mb_tb_unsub +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} + +mb_tb_monosub +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 R!H 0 {1,S} +4 H 0 {2,S} + +mb_tb_monosub_Nd +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 {Cs,Os} 0 {1,S} +4 H 0 {2,S} + +mb_tb_disub +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 R!H 0 {1,S} +4 R!H 0 {2,S} + +mb_tb_disub_twoNd +1 *1 Ct 0 {2,T} {3,S} +2 *2 Ct 0 {1,T} {4,S} +3 {Cs,Os} 0 {1,S} +4 {Cs,Os} 0 {2,S} diff --git a/output/RMG_database/kinetics_groups/1+2_Cycloaddition/rateLibrary.txt b/output/RMG_database/kinetics_groups/1+2_Cycloaddition/rateLibrary.txt index 63024787c7..5460fe5bfb 100755 --- a/output/RMG_database/kinetics_groups/1+2_Cycloaddition/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/1+2_Cycloaddition/rateLibrary.txt @@ -1,12 +1,39 @@ -// The format for the data in this rate library +// rate library for f15: 1+2 cycloaddition + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -576 elec_def multiplebond 300-1500 1.00e+12 0.00 0.00 0.00 0 0 0 0 0 Default -577 carbene mb_db_unsub 296-728 1.98e+12 0.00 0.00 5.29 *3.2 0 0 0.26 3 Frey et al [192] -579 o_atom mb_db_unsub 300 7.00e+11 0.00 0.00 0.00 0 0 0 0 4 Gaedtke et al [194] -580 o_atom mb_db_monosub_Nd 300 2.90e+12 0.00 0.00 0.00 0 0 0 0 4 Gaedtke et al [194] -581 o_atom mb_db_monosub_Nd 275-360 4.20e+12 0.00 0.00 0.50 0 0 0 0 4 Herbrechtsmeier et al [195] -582 o_atom mb_db_monosub_Nd 298-410 1.90e+12 0.00 0.00 0.80 *1.2 0 0 0.4 4 Smith [196] -583 o_atom mb_db_onecdisub_Nd 298-410 7.60e+12 0.00 0.00 0.10 *1.2 0 0 0.4 4 Smith [196] -584 o_atom mb_db_twocdisub_Nd 298 1.54e+13 0.00 0.00 0.00 0 0 0 0 4 Cvetanovic [197] -585 o_atom mb_db_tetrasub_Nd 298 3.18e+13 0.00 0.00 0.00 *1.2 0 0 0 4 Cvetanovic [197] +// f15_1+2_cycloaddition + +// Catherina Wijaya Thesis, pg 131 +// [106] Cobos, C. Chem. - Phys. 1985, 83, 1010 pages 3-4 +// [192] Frey, H. M. - J. Am. Chem. Soc. 1957, 79, 6373. +// [194] Gaedtke, H. Symp. Int. Combust. Proc. 1973, 14, 295. +// [195] Herbrechtsmeier, P. Reactions of O(3P) Atoms with Unsaturated C3 Hydrocarbons. In Combust. Inst. European Symp., 1973; pp13. +// [196] Smith, I.W.M. Trans. Faraday Soc. 1968, 64, 378. +// [197] Cvetanovic, R. J. Chem. Phys. 1959, 30, 19. +// reminder to self to estimate errors add more to citation when that info becomes available -nyee +// Polino D., J. Phys. Chem. A, 2013 + + +// rate constants from rate_library_4.txt, Cath, 03/07/28 + +//No. elec_def multiplebond Temp. A n a E0 DA Dn Da DE0 Rank Comments +576. elec_def multiplebond 300-1500 1E+12 0 0 0 0 0 0 0 0 Default +577. carbene mb_db_unsub 296-728 1.98E+12 0 0 5.29 *3.2 0 0 0.26 3 Frey et al [192] +//578. o_atom mb_o2_doublebond 300-2100 3.49E+12 0 0 0.46 0 0 0 0 3 Cobos et al [106] Transition state theory. (pages 3-4) +579. o_atom mb_db_unsub 300 7.0E+11 0 0 0 0 0 0 0 4 Gaedtke et al [194] +580. o_atom mb_db_monosub_Nd 300 2.9E+12 0 0 0 0 0 0 0 4 Gaedtke et al [194] +581. o_atom mb_db_monosub_Nd 275-360 4.2E+12 0 0 0.50 0 0 0 0 4 Herbrechtsmeier et al [195] +582. o_atom mb_db_monosub_Nd 298-410 1.9E+12 0 0 0.80 *1.2 0 0 0.40 4 Smith [196] +583. o_atom mb_db_onecdisub_Nd 298-410 7.6E+12 0 0 0.10 *1.2 0 0 0.40 4 Smith [196] +584. o_atom mb_db_twocdisub_Nd 298 1.54E+13 0 0 0 0 0 0 0 4 Cvetanovic [197] +585. o_atom mb_db_tetrasub_Nd 298 3.18E+13 0 0 0 *1.2 0 0 0 4 Cvetanovic [197] +586. carbene mb_tb_unsub 200-2000 1.77E+15 -0.662 0 3.77E-2 0 0 0 0 2 Polino [carbene,acetylene] +587. carbene mb_db_unsub 200-2000 1.24E+15 -0.684 0 -8.05E-2 0 0 0 0 2 Polino [carbene,ethene] +588. carbene mb_tb_monosub_Nd 200-2000 4.50E+15 -0.708 0 -2.67E-2 0 0 0 0 2 Polino [carbene,propyne] +589. carbene mb_db_monosub_Nd 200-2000 5.00E+15 -0.826 0 -0.09 0 0 0 0 2 Polino [carbene,propene] +590. carbene mb_db_dbSub 200-2000 6.38E+14 -0.562 0 -0.133 0 0 0 0 2 Polino [carbene,propadiene] +591. carbene mb_tb_disub_twoNd 200-2000 4.70E+15 -0.823 0 2.3E-2 0 0 0 0 2 Polino [carbene,2-butyne] +592. carbene mb_db_monosub_De 200-2000 1.85E+15 -0.700 0 -6.72E-2 0 0 0 0 2 Polino [carbene,1,3-butadiene] + \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/1+2_Cycloaddition/reactionAdjList.txt b/output/RMG_database/kinetics_groups/1+2_Cycloaddition/reactionAdjList.txt index cb30db8055..ba910c56f8 100755 --- a/output/RMG_database/kinetics_groups/1+2_Cycloaddition/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/1+2_Cycloaddition/reactionAdjList.txt @@ -1,11 +1,23 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 31, 2003 // +// // +////////////////////////////////////////////////////// + + +// f15 1,2-cycloaddition + multiplebond + elec_def -> cycle forward -reverse: 1+2_Cycloaddition_reverse +reverse(f16): Three_Ring_Cleavage Actions 1 -(1) CHANGE_BOND {*1,-1,*2} -(2) FORM_BOND {*1,S,*3} -(3) FORM_BOND {*2,S,*3} -(4) LOSE_RADICAL {*3,2} +(1) CHANGE_BOND {*1,-1,*2} +(2) FORM_BOND {*1,S,*3} +(3) FORM_BOND {*2,S,*3} +(4) LOSE_RADICAL {*3,2} + diff --git a/output/RMG_database/kinetics_groups/1+2_Cycloaddition/tree.txt b/output/RMG_database/kinetics_groups/1+2_Cycloaddition/tree.txt index c3865c4d1b..60f457ee7b 100755 --- a/output/RMG_database/kinetics_groups/1+2_Cycloaddition/tree.txt +++ b/output/RMG_database/kinetics_groups/1+2_Cycloaddition/tree.txt @@ -1,47 +1,55 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1+2_Cycloaddition tree -// -//////////////////////////////////////////////////////////////////////////////// +// f15_1,2-cycloaddition to form tricyclic compd +// Jing try to remember the problem that I talked about for the double +// bond. *1 and *2 should always be interchanged to see the equivalence. +// SR checked on 1/31/2003 L1: elec_def - L2: o_atom L2: carbene L2: me_carbene - L2: ph_carbene L2: dime_carbene + L2: ph_carbene + L2: o_atom L1: multiplebond - L2: mb_carbonyl - L3: mb_carbonyl_2H - L3: mb_carbonyl_HNd - L3: mb_carbonyl_HDe - L3: mb_carbonyl_NdNd - L3: mb_carbonyl_NdDe - L3: mb_carbonyl_DeDe - L2: mb_db - L3: mb_db_unsub - L3: mb_db_monosub - L4: mb_db_monosub_Nd - L4: mb_db_monosub_De - L3: mb_db_onecdisub - L4: mb_db_onecdisub_Nd - L4: mb_db_onecdisub_oneDe - L4: mb_db_onecdisub_twoDe - L3: mb_db_twocdisub - L4: mb_db_twocdisub_Nd - L4: mb_db_twocdisub_oneDe - L4: mb_db_twocdisub_twoDe - L3: mb_db_trisub - L4: mb_db_trisub_Nd - L4: mb_db_trisub_oneMDe - L4: mb_db_trisub_oneDDe - L4: mb_db_trisub_onectwoDe - L4: mb_db_trisub_twoctwoDe - L4: mb_db_trisub_threeDe - L3: mb_db_tetrasub - L4: mb_db_tetrasub_Nd - L4: mb_db_tetrasub_oneDe - L4: mb_db_tetrasub_onectwoDe - L4: mb_db_tetrasub_twoctwoDe - L4: mb_db_tetrasub_threeDe - L4: mb_db_tetrasub_fourDe + L2: mb_carbonyl + L3: mb_carbonyl_2H + L3: mb_carbonyl_HNd + L3: mb_carbonyl_HDe + L3: mb_carbonyl_NdNd + L3: mb_carbonyl_NdDe + L3: mb_carbonyl_DeDe + L2: mb_db + L3: mb_db_unsub + L3: mb_db_monosub + L4: mb_db_monosub_Nd + L4: mb_db_monosub_De + L3: mb_db_onecdisub + L4: mb_db_onecdisub_Nd + L4: mb_db_onecdisub_oneDe + L4: mb_db_onecdisub_twoDe + L3: mb_db_twocdisub + L4: mb_db_twocdisub_Nd + L4: mb_db_twocdisub_oneDe + L4: mb_db_twocdisub_twoDe + L3: mb_db_trisub + L4: mb_db_trisub_Nd + L4: mb_db_trisub_oneMDe + L4: mb_db_trisub_oneDDe + L4: mb_db_trisub_onectwoDe + L4: mb_db_trisub_twoctwoDe + L4: mb_db_trisub_threeDe + L3: mb_db_tetrasub + L4: mb_db_tetrasub_Nd + L4: mb_db_tetrasub_oneDe + L4: mb_db_tetrasub_onectwoDe + L4: mb_db_tetrasub_twoctwoDe + L4: mb_db_tetrasub_threeDe + L4: mb_db_tetrasub_fourDe + L3: mb_db_dbSub + L2: mb_tb + L3: mb_tb_unsub + L3: mb_tb_monosub + L4: mb_tb_monosub_Nd + L3: mb_tb_disub + L4: mb_tb_disub_twoNd + + \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/comments.rst b/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/comments.rst deleted file mode 100644 index 911c30ba8a..0000000000 --- a/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/comments.rst +++ /dev/null @@ -1,85 +0,0 @@ -------- -General -------- - - ------- -1 ------- - - ------- -2 ------- - - ------- -3 ------- - - ------- -4 ------- - - ------- -5 ------- - - ------- -6 ------- - - ------- -7 ------- - - ------- -8 ------- - - ------- -9 ------- - - ------- -10 ------- - - ------- -11 ------- - - ------- -12 ------- - - ------- -13 ------- - - ------- -14 ------- - - ------- -15 ------- - - ------- -16 ------- - - diff --git a/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/dictionary.txt b/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/dictionary.txt index 59f2e3eefa..4e297fbc8b 100644 --- a/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/dictionary.txt +++ b/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/dictionary.txt @@ -1,366 +1,197 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1,2-Birad_to_alkene dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//f24 : 1,2-biradical to alkene + +//below is the group I want to treat in principle; note that I have restricted to Cs, as I don't know how well this extrapolates to Cd radicals, O radicals, etc.; in practice, I am instead using the Union syntax to define this group in order to avoid "Rate constant not found"-type errors is the +//Y_12birad +//1 *1 Cs 1 {2,S} +//2 *2 Cs 1 {1,S} + +Y_12birad +Union {Y_12_00,Y_12_10,Y_12_20,Y_12_30,Y_12_40,Y_12_01,Y_12_02,Y_12_03,Y_12_04,Y_12_11,Y_12_12,Y_12_21,Y_12_22,Y_12_13,Y_12_31} Y_12_00 -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} Y_12_10 -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cs,Os} 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} Y_12_20 Union {Y_12_20a, Y_12_20b} +Y_12_20a +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cs,Os} 0 {1,S} +4 {Cs,Os} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Y_12_20b +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cs,Os} 0 {1,S} +4 H 0 {1,S} +5 {Cs,Os} 0 {2,S} +6 H 0 {2,S} + Y_12_30 -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 H 0 {2,S} +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cs,Os} 0 {1,S} +4 {Cs,Os} 0 {1,S} +5 {Cs,Os} 0 {2,S} +6 H 0 {2,S} Y_12_40 -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 {Cs,Os} 0 {2,S} +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cs,Os} 0 {1,S} +4 {Cs,Os} 0 {1,S} +5 {Cs,Os} 0 {2,S} +6 {Cs,Os} 0 {2,S} Y_12_01 -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} Y_12_02 Union {Y_12_02a, Y_12_02b} +Y_12_02a +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Y_12_02b +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 H 0 {2,S} + Y_12_03 -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 H 0 {2,S} +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 H 0 {2,S} Y_12_04 -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} Y_12_11 Union {Y_12_11a, Y_12_11b} -Y_12_12 -Union {Y_12_12a, Y_12_12b} - -Y_12_21 -Union {Y_12_21a, Y_12_21b} - -Y_12_22 -Union {Y_12_22a, Y_12_22b} - -Y_12_13 -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cs,Os} 0 {2,S} - -Y_12_31 -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Y_alkene21 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Y_alkene5 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 H 0 {2,S} - -Y_alkene4 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 H 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 H 0 {2,S} - -Y_alkene11 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Y_alkene10 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 H 0 {2,S} - -Y_alkene13 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 H 0 {2,S} - -Y_alkene12 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} - -Y_alkene15 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 H 0 {2,S} - -Y_12birad -Union {Y_12_00, Y_12_10, Y_12_20, Y_12_30, Y_12_40, Y_12_01, Y_12_02, Y_12_03, Y_12_04, Y_12_11, Y_12_12, Y_12_21, Y_12_22, Y_12_13, Y_12_31} - -Y_alkene17 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 H 0 {2,S} - -Y_alkene16 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 H 0 {2,S} +Y_12_11a +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,Os} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} -Y_alkene19 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cs,Os} 0 {2,S} +Y_12_11b +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} +5 {Cs,Os} 0 {2,S} +6 H 0 {2,S} -Y_alkene18 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 {Cs,Os} 0 {2,S} +Y_12_12 +Union {Y_12_12a, Y_12_12b} -Y_alkene6 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 {Cs,Os} 0 {2,S} +Y_12_12a +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,Os} 0 {2,S} +6 H 0 {2,S} -Y_12_11b -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 H 0 {2,S} +Y_12_12b +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,Os} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 H 0 {2,S} -Y_12_11a -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +Y_12_21 +Union {Y_12_21a, Y_12_21b} Y_12_21a -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 H 0 {2,S} +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cs,Os} 0 {1,S} +4 {Cs,Os} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 H 0 {2,S} Y_12_21b -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 H 0 {2,S} - -Y_alkene1 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} - -Y_alkene -Union {Y_alkene1, Y_alkene2, Y_alkene3, Y_alkene4, Y_alkene5, Y_alkene6, Y_alkene7, Y_alkene8, Y_alkene9, Y_alkene10, Y_alkene11, Y_alkene12, Y_alkene13, Y_alkene14, Y_alkene15, Y_alkene16, Y_alkene17, Y_alkene18, Y_alkene19, Y_alkene20, Y_alkene21} - -Y_alkene3 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} - -Y_alkene2 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} - -Y_alkene9 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 H 0 {2,S} - -Y_alkene8 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cs,Os} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,Os} 0 {2,S} +6 H 0 {2,S} -Y_alkene20 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cs,Os} 0 {2,S} - -Y_alkene14 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 H 0 {2,S} - -Y_alkene7 -1 *1 {CO,Cd} 0 {2,D} {3,S} {4,S} -2 *2 {CO,Cd} 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +Y_12_22 +Union {Y_12_22a, Y_12_22b} Y_12_22a -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 {Cs,Os} 0 {2,S} +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,Os} 0 {2,S} +6 {Cs,Os} 0 {2,S} Y_12_22b -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cs,Os} 0 {2,S} +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,Os} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cs,Os} 0 {2,S} -Y_12_12b -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 H 0 {2,S} - -Y_12_12a -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 H 0 {2,S} - -Y_12_02b -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 H 0 {2,S} - -Y_12_02a -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} - -Y_12_20b -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 H 0 {1,S} -5 {Cs,Os} 0 {2,S} -6 H 0 {2,S} - -Y_12_20a -1 *1 Cs 1 {2,S} {3,S} {4,S} -2 *2 Cs 1 {1,S} {5,S} {6,S} -3 {Cs,Os} 0 {1,S} -4 {Cs,Os} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +Y_12_13 +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cs,Os} 0 {2,S} +Y_12_31 +1 *1 Cs 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 1 {1,S}, {5,S}, {6,S} +3 {Cs,Os} 0 {1,S} +4 {Cs,Os} 0 {1,S} +5 {Cs,Os} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + + diff --git a/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/rateLibrary.txt b/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/rateLibrary.txt index f051faf051..abb4b421a8 100644 --- a/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/rateLibrary.txt @@ -1,19 +1,35 @@ -// The format for the data in this rate library +//f24 : 1,2-biradical to alkene + Arrhenius_EP +//reaction family added by gmagoon 3/1/10 +//correlation used for #1-16: log10(tau(s)) = -8.0+0.2*m+0.3*n; m = number of alkyl substituents, n = number of aryl/vinyl substituents +//references for this correlation and for treatment of alkene triplets as 1,2-biradicals: +//1. R. A. Caldwell, Intersystem crossing in organic photochemical intermediates, Pure Appl. Chem., 56 (1984) 1167-1177. +//2. R. A. Caldwell, Laser flash photolysis studies of intersystem crossing in biradicals and alkene triplets, p. 110, in Kinetics and spectroscopy of carbenes and biradicals, ed. M. S. Platz, 1990. +//3. D. J. Unett and R. A. Caldwell, The triplet state of alkenes: structure, dynamics, energetics and chemistry, Res. Chem. Intermed., 21 (1995) 665-709 +//4. T. Ni, R. A. Caldwell, and L. A. Melton, The relaxed and spectroscopic energies of olefin triplets, J. Am. Chem. Soc., 111 (1989) 457-464. +//to extrapolate to other groups, I am basing my (rough) assignments on the author's argument in Ref. 1, that effect is mainly related to number of hydrogens and mass of substituents, rather than electronic stabilization/polar effects; note however, that this will not correctly account for large mass of extended groups like large alkyl chains (in any case, the effect is relatively small, and the resulting estimate should still be within an order or magnitude or so of what we would obtain if we assigned groups differently) +//the assignments I use are: no slow-down: H +// m slow-down: Cs, Os +// n slow-down: Cd, Ct, Cb, CO +//it is assumed that k = 1/tau(s) +//nomenclature used is Y_12_mn where m and n are defined as above + +//No. Y_12birad Temp. A n a E0 DA Dn Da DE0 Rank Comments +1. Y_12birad 300-1500 1.0E+8 0 0 0.0 0 0 0 0 0 Default +2. Y_12_00 300-1500 1.0E+8 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +3. Y_12_10 300-1500 6.31E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +4. Y_12_20 300-1500 3.98E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +5. Y_12_30 300-1500 2.51E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +6. Y_12_40 300-1500 1.58E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +7. Y_12_01 300-1500 5.01E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +8. Y_12_02 300-1500 2.51E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +9. Y_12_03 300-1500 1.26E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +10. Y_12_04 300-1500 6.31E+6 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +11. Y_12_11 300-1500 3.16E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +12. Y_12_12 300-1500 1.58E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +13. Y_12_21 300-1500 2.00E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +14. Y_12_22 300-1500 1.0E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +15. Y_12_13 300-1500 7.94E+6 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt +16. Y_12_31 300-1500 1.26E+7 0 0 0.0 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -1 Y_12birad 300-1500 1.00e+08 0.00 0.00 0.00 0 0 0 0 0 Default -2 Y_12_00 300-1500 1.00e+08 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -3 Y_12_10 300-1500 6.31e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -4 Y_12_20 300-1500 3.98e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -5 Y_12_30 300-1500 2.51e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -6 Y_12_40 300-1500 1.58e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -7 Y_12_01 300-1500 5.01e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -8 Y_12_02 300-1500 2.51e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -9 Y_12_03 300-1500 1.26e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -10 Y_12_04 300-1500 6.31e+06 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -11 Y_12_11 300-1500 3.16e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -12 Y_12_12 300-1500 1.58e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -13 Y_12_21 300-1500 2.00e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -14 Y_12_22 300-1500 1.00e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -15 Y_12_13 300-1500 7.94e+06 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt -16 Y_12_31 300-1500 1.26e+07 0.00 0.00 0.00 0 0 0 0 5 see references header of 1,2-Birad_to_alkene/rateLibrary.txt diff --git a/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/reactionAdjList.txt b/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/reactionAdjList.txt index e53cfb6cb5..15674ee97b 100644 --- a/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/reactionAdjList.txt @@ -1,10 +1,19 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 29, 2003 // +// // +////////////////////////////////////////////////////// + +//f24 : 1,2-biradical to alkene + Y_12birad -> Y_alkene forward -reverse: 1,2-Birad_to_alkene_reverse +reverse(f10): Alkene_to_1,2-birad Actions 1 -(1) CHANGE_BOND {*1,1,*2} -(2) LOSE_RADICAL {*1,1} -(3) LOSE_RADICAL {*2,1} - +(1) CHANGE_BOND {*1,1,*2} +(2) LOSE_RADICAL {*1,1} +(3) LOSE_RADICAL {*2,1} diff --git a/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/tree.txt b/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/tree.txt index 050aca4764..fbc369797b 100644 --- a/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/tree.txt +++ b/output/RMG_database/kinetics_groups/1,2-Birad_to_alkene/tree.txt @@ -1,22 +1,18 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1,2-Birad_to_alkene tree -// -//////////////////////////////////////////////////////////////////////////////// +//f24 : 1,2-biradical to alkene L1: Y_12birad - L2: Y_12_00 - L2: Y_12_10 - L2: Y_12_20 - L2: Y_12_30 - L2: Y_12_40 - L2: Y_12_01 - L2: Y_12_02 - L2: Y_12_03 - L2: Y_12_04 - L2: Y_12_11 - L2: Y_12_12 - L2: Y_12_21 - L2: Y_12_22 - L2: Y_12_13 - L2: Y_12_31 + L2: Y_12_00 + L2: Y_12_10 + L2: Y_12_20 + L2: Y_12_30 + L2: Y_12_40 + L2: Y_12_01 + L2: Y_12_02 + L2: Y_12_03 + L2: Y_12_04 + L2: Y_12_11 + L2: Y_12_12 + L2: Y_12_21 + L2: Y_12_22 + L2: Y_12_13 + L2: Y_12_31 diff --git a/output/RMG_database/kinetics_groups/1,2_Insertion/comments.rst b/output/RMG_database/kinetics_groups/1,2_Insertion/comments.rst index 2efecffc2a..a8f6585278 100755 --- a/output/RMG_database/kinetics_groups/1,2_Insertion/comments.rst +++ b/output/RMG_database/kinetics_groups/1,2_Insertion/comments.rst @@ -1,48 +1,11 @@ -------- -General -------- -553 - 559 Some of the tortional motions in the alkyl part of the - -transition states are treated as free rotations as they are relatively loose TSs. - ------- -553 ------- - - ------- -554 ------- - - ------- -555 ------- - - ------- -556 ------- - - ------- -557 ------- - - ------- -558 ------- - - ------- -559 ------- - - ------- -5600 ------- -CBS-QB3 calculations by CFG, Jan 2010 -Methyl group was hindered rotor. ester CO bond also a rotor. - +553 - 559 Some of the tortional motions in the alkyl part of the + +transition states are treated as free rotations as they are relatively loose TSs. + + +---- +5600 +---- +CBS-QB3 calculations by CFG, Jan 2010 +Methyl group was hindered rotor. ester CO bond also a rotor. + diff --git a/output/RMG_database/kinetics_groups/1,2_Insertion/dictionary.txt b/output/RMG_database/kinetics_groups/1,2_Insertion/dictionary.txt index d0f9ffbfff..45fac03531 100755 --- a/output/RMG_database/kinetics_groups/1,2_Insertion/dictionary.txt +++ b/output/RMG_database/kinetics_groups/1,2_Insertion/dictionary.txt @@ -1,359 +1,379 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1,2_Insertion dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//f11 : carbon monoxide insertion reaction (1,2-insertion) C.D.W. 01/29/03 -R_H -1 *2 {H,Cs,Cd,Cb,O,Sis,Sid} 0 {2,S} -2 *3 H 0 {1,S} - -H2 -1 *2 H 0 {2,S} -2 *3 H 0 {1,S} +Y_birad +Union{carbene,CO_birad} -RO_H -1 *2 O 0 {2,S} {3,S} -2 *3 H 0 {1,S} -3 R 0 {1,S} +carbene +1 *1 C 2S {2,S}, {3,S} +2 H 0 {1,S} +3 H 0 {1,S} -CsO_H -1 *2 O 0 {2,S} {3,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} - -Cd_H -1 *2 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *3 H 0 {1,S} -4 R 0 {1,S} - -Cd_pri -1 *2 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *3 H 0 {1,S} -4 H 0 {1,S} - -Cd_sec -1 *2 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *3 H 0 {1,S} -4 R!H 0 {1,S} - -Cd/H/NonDeC -1 *2 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *3 H 0 {1,S} -4 Cs 0 {1,S} +CO_birad +1 *1 C 2 {2,D} +2 O 0 {1,D} -Cd/H/NonDeO -1 *2 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *3 H 0 {1,S} -4 O 0 {1,S} +RR' +Union {R_H,R_R'} -Cd/H/OneDe -1 *2 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +R_H +1 *2 {H,Cs,Cd,Cb,Ct,O,Sis,Sid} 0 {2,S} +2 *3 H 0 {1,S} -Cb_H -1 *2 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *3 H 0 {1,S} +H2 +1 *2 H 0 {2,S} +2 *3 H 0 {1,S} Cs_H -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} -5 R 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +5 R 0 {1,S} C_methane -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} C_pri -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 R!H 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {R!H} 0 {1,S} C_pri/NonDeC -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} C_pri/NonDeO -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 O 0 {1,S} C_pri/De -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {1,S} + +C_pri/Ct +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} + +C_pri/Cd +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {1,S} C_sec -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {1,S} C/H2/NonDeC -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} C/H2/NonDeO -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 {Cs,O} 0 {1,S} C/H2/CsO -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 Cs 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 Cs 0 {1,S} C/H2/O2 -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 O 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 O 0 {1,S} C/H2/OneDe -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 {Cs,O} 0 {1,S} C/H2/OneDeC -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 Cs 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 Cs 0 {1,S} C/H2/OneDeO -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 O 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 O 0 {1,S} C/H2/TwoDe -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 {Cd,Ct,CO,Cb} 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 {Cd,Ct,CO,Cb} 0 {1,S} C_ter -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {1,S} C/H/NonDeC -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {1,S} C/H/Cs3 -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} C/H/NDMustO -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {1,S} C/H/OneDe -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {1,S} C/H/Cs2 -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} C/H/ODMustO -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} +5 {Cs,O} 0 {1,S} C/H/TwoDe -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {1,S} C/H/Cs -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Cs 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Cs 0 {1,S} C/H/TDMustO -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 O 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 O 0 {1,S} C/H/ThreeDe -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {1,S} + +Cd_H +1 *2 C 0 {2,D}, {3,S}, {4,S} +2 C 0 {1,D} +3 *3 H 0 {1,S} +4 R 0 {1,S} + +Cd_pri +1 *2 C 0 {2,D}, {3,S}, {4,S} +2 C 0 {1,D} +3 *3 H 0 {1,S} +4 H 0 {1,S} + +ethene +1 *2 C 0 {2,D}, {3,S}, {4,S} +2 C 0 {1,D} {5,S} {6,S} +3 *3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cd_sec +1 *2 C 0 {2,D}, {3,S}, {4,S} +2 C 0 {1,D} +3 *3 H 0 {1,S} +4 {R!H} 0 {1,S} + +Cd/H/NonDeC +1 *2 C 0 {2,D}, {3,S}, {4,S} +2 C 0 {1,D} +3 *3 H 0 {1,S} +4 Cs 0 {1,S} + +Cd/H/NonDeO +1 *2 C 0 {2,D}, {3,S}, {4,S} +2 C 0 {1,D} +3 *3 H 0 {1,S} +4 O 0 {1,S} + +Cd/H/OneDe +1 *2 C 0 {2,D}, {3,S}, {4,S} +2 C 0 {1,D} +3 *3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +Cb_H +1 *2 Cb 0 {2,B}, {3,B}, {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *3 H 0 {1,S} + +Ct_H +1 *2 Ct 0 {2,S} +2 *3 H 0 {1,S} + +acetylene +1 *2 Ct 0 {2,S} {3,T} +2 *3 H 0 {1,S} +3 Ct 0 {1,T} {4,S} +4 H 0 {3,S} R_R' -1 *2 {Cs,Sis} 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,Cb,Sis,Sid} 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *2 {Cs,Sis} 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 {Cs,Cd,Cb,Ct,Sis,Sid} 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} Cs_Cs -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *2 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} C_methyl_C_methyl -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 *2 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cs 0 {1,S}, {6,S}, {7,S}, {8,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 H 0 {2,S} C_methyl_C_pri -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 C 0 {2,S} +1 *2 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cs 0 {1,S}, {6,S}, {7,S}, {8,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 C 0 {2,S} C_methyl_C_sec -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 C 0 {2,S} -8 C 0 {2,S} +1 *2 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cs 0 {1,S}, {6,S}, {7,S}, {8,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 C 0 {2,S} +8 C 0 {2,S} C_methyl_C_ter -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 C 0 {2,S} -7 C 0 {2,S} -8 C 0 {2,S} +1 *2 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cs 0 {1,S}, {6,S}, {7,S}, {8,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 C 0 {2,S} +7 C 0 {2,S} +8 C 0 {2,S} Cs_Cd -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *2 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} C_methyl_Cd_pri -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 C 0 {2,D} +1 *2 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cd 0 {1,S}, {6,S}, {7,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 C 0 {2,D} C_methyl_Cd_sec -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 C 0 {2,S} -7 C 0 {2,D} +1 *2 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cd 0 {1,S}, {6,S}, {7,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 C 0 {2,S} +7 C 0 {2,D} Cs_Cb -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cb 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *2 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} -CO_birad -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +RO_H +1 *2 O 0 {2,S}, {3,S} +2 *3 H 0 {1,S} +3 R 0 {1,S} + +CsO_H +1 *2 O 0 {2,S}, {3,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} -R_CO_R'1 -1 *1 C {0,0} {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 {Cb,Sis,Sid,H,Cs,O,Cd} 0 {1,S} -4 *3 H 0 {1,S} -RR' -Union {R_H, R_R'} - -R_CO_R'2 -1 *1 C {0,0} {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 {Sis,Cs} 0 {1,S} {5,S} {6,S} {7,S} -4 *3 {Cb,Cs,Cd,Sis,Sid} 0 {1,S} -5 H 0 {3,S} -6 H 0 {3,S} -7 H 0 {3,S} - -R_CO_R' -Union {R_CO_R'1, R_CO_R'2} diff --git a/output/RMG_database/kinetics_groups/1,2_Insertion/rateLibrary.txt b/output/RMG_database/kinetics_groups/1,2_Insertion/rateLibrary.txt index 0fea4c1b53..1722c9f799 100755 --- a/output/RMG_database/kinetics_groups/1,2_Insertion/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/1,2_Insertion/rateLibrary.txt @@ -1,11 +1,28 @@ -// The format for the data in this rate library +// rate library for f11: 1,2 insertion +// JS, define key word for format of the rate: either Arrhenius or Arrhenius_EP + Arrhenius_EP -553 CO_birad RR' 300-1500 1.00e+05 2.00 0.00 80.00 0 0 0 0 0 Default -554 CO_birad C_methyl_C_methyl 300-1500 5.38e+02 3.29 0.00 104.50 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -555 CO_birad H2 300-1500 2.89e+09 1.16 0.00 82.10 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -556 CO_birad C_methane 300-1500 1.64e+04 2.86 0.00 86.90 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -557 CO_birad C_pri/NonDeC 300-1500 9.14e+04 2.53 0.00 85.50 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -558 CO_birad C/H2/NonDeC 300-1500 7.66e+05 2.07 0.00 82.20 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -559 CO_birad C/H/Cs3 300-1500 8.89e+07 1.51 0.00 79.20 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -5600 CO_birad CsO_H 300-2000 1.27e-01 3.70 0.00 53.36 0 0 0 0 2 CBS-QB3 calculations by Franklin, 2010 +// f11_1,2_insertion +// Catherina Wijaya Thesis pg 130 +// [87] Sumathi et al (2003) - CBS-QB3 calculations. +// rate constants from rate_library_4.txt, Cath, 03/07/28 +// Polino, D. JPCA 2013 -Note to self, add error and better citation when info available -nyee + +//No. CO_birad RR' Temp. A N a E0 DA Dn Da DE0 Rank Comments +553. CO_birad RR' 300-1500 1E+05 2 0 80 0 0 0 0 0 Default +554. CO_birad C_methyl_C_methyl 300-1500 5.38E+02 3.29 0 104.5 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. +555. CO_birad H2 300-1500 2.89E+09 1.16 0 82.1 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. +556. CO_birad C_methane 300-1500 1.64E+04 2.86 0 86.9 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. +557. CO_birad C_pri/NonDeC 300-1500 9.14E+04 2.53 0 85.5 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. +558. CO_birad C/H2/NonDeC 300-1500 7.66E+05 2.07 0 82.2 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. +559. CO_birad C/H/Cs3 300-1500 8.89E+07 1.51 0 79.2 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. +560. CO_birad CsO_H 300-2000 0.127 3.7 0 53.36 0 0 0 0 2 CBS-QB3 calculations by Franklin, 2010 +561. carbene ethene 250-2000 6.63E+11 0.0073 0 -1.045 0 0 0 0 2 Polino +562. carbene Cd_pri 250-2000 3.50E+10 0.465 0 -1.742 0 0 0 0 2 Polino, [carbene,propadiene] as model reaction +563. carbene acetylene 250-2000 1.65E+7 1.475 0 -1.651 0 0 0 0 2 Polino +564. carbene Ct_H 250-2000 1.02E+8 1.249 0 -2.214 0 0 0 0 2 Polino [carbene, propyne] as model reaction +565. carbene C_pri/Cd 250-2000 6.62E+12 0.324 0 -0.935 0 0 0 0 2 Polino [carbene,propene] +566. carbene C_pri/Ct 250-2000 2.47E+9 0.797 0 -1.174 0 0 0 0 2 Polino [carbene,2-butyne] +567. carbene Cd/H/NonDeC 250-2000 1.07E+13 -0.274 0 -0.686 0 0 0 0 2 Polino [carbene,propene] +568. carbene Cd/H/OneDe 250-200 1.84E+10 0.498 0 -1.758 0 0 0 0 2 Polino [carbene,1,3-butadiene] diff --git a/output/RMG_database/kinetics_groups/1,2_Insertion/reactionAdjList.txt b/output/RMG_database/kinetics_groups/1,2_Insertion/reactionAdjList.txt index 656dea2de7..87ecbac076 100755 --- a/output/RMG_database/kinetics_groups/1,2_Insertion/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/1,2_Insertion/reactionAdjList.txt @@ -1,11 +1,24 @@ -CO_birad + RR' -> R_CO_R' +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 29, 2003 // +// // +////////////////////////////////////////////////////// + + +// f11 1,2_insertion + +Y_birad + RR' -> R_CO_R' forward -reverse: 1,2_Insertion_reverse +reverse(f12): 1,1_Elimination Actions 1 -(1) BREAK_BOND {*2,S,*3} -(2) FORM_BOND {*1,S,*2} -(3) FORM_BOND {*1,S,*3} -(4) LOSE_RADICAL {*1,2} +(1) BREAK_BOND {*2,S,*3} +(2) FORM_BOND {*1,S,*2} +(3) FORM_BOND {*1,S,*3} +(4) LOSE_RADICAL {*1,2} + + diff --git a/output/RMG_database/kinetics_groups/1,2_Insertion/tree.txt b/output/RMG_database/kinetics_groups/1,2_Insertion/tree.txt index 3f71b56935..a2bc0d7ff3 100755 --- a/output/RMG_database/kinetics_groups/1,2_Insertion/tree.txt +++ b/output/RMG_database/kinetics_groups/1,2_Insertion/tree.txt @@ -1,55 +1,69 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1,2_Insertion tree -// -//////////////////////////////////////////////////////////////////////////////// +//f11 : insertion reaction (1,2-insertion) C.D.W. 01/29/03 + +// note from sumathy: the reason to get rid of CH2 and Oa : +// In F11, I have now removed CH2 and O insertion. I am restricting myself +// to the CO insertion to C-H and C-C bond giving rise to "Aldehyde" and +// "Ketone" for this reaction family. The other reactions seem not to be +// favourable. Especially with CH2T and Oat it is not possible. It has to be +// singlet. I now feel it is not necessary. +// note from nyee: I'm reinstating at least CH2(singlet) seeing as I have a paper with some of the rates. See rateLib for reference + + +L1: Y_birad + L2: CO_birad + L2: carbene -L1: CO_birad L1: RR' - L2: R_H - L3: H2 - L3: RO_H - L4: CsO_H - L3: Cd_H - L4: Cd_pri - L4: Cd_sec - L5: Cd/H/NonDeC - L5: Cd/H/NonDeO - L5: Cd/H/OneDe - L3: Cb_H - L3: Cs_H - L4: C_methane - L4: C_pri - L5: C_pri/NonDeC - L5: C_pri/NonDeO - L5: C_pri/De - L4: C_sec - L5: C/H2/NonDeC - L5: C/H2/NonDeO - L6: C/H2/CsO - L6: C/H2/O2 - L5: C/H2/OneDe - L6: C/H2/OneDeC - L6: C/H2/OneDeO - L5: C/H2/TwoDe - L4: C_ter - L5: C/H/NonDeC - L6: C/H/Cs3 - L6: C/H/NDMustO - L5: C/H/OneDe - L6: C/H/Cs2 - L6: C/H/ODMustO - L5: C/H/TwoDe - L6: C/H/Cs - L6: C/H/TDMustO - L5: C/H/ThreeDe - L2: R_R' - L3: Cs_Cs - L4: C_methyl_C_methyl - L4: C_methyl_C_pri - L4: C_methyl_C_sec - L4: C_methyl_C_ter - L3: Cs_Cd - L4: C_methyl_Cd_pri - L4: C_methyl_Cd_sec - L3: Cs_Cb + L2: R_H + L3: H2 + L3: Cs_H + L4: C_methane + L4: C_pri + L5: C_pri/NonDeC + L5: C_pri/NonDeO + L5: C_pri/De + L6: C_pri/Cd + L6: C_pri/Ct + L4: C_sec + L5: C/H2/NonDeC + L5: C/H2/NonDeO + L6: C/H2/CsO + L6: C/H2/O2 + L5: C/H2/OneDe + L6: C/H2/OneDeC + L6: C/H2/OneDeO + L5: C/H2/TwoDe + L4: C_ter + L5: C/H/NonDeC + L6: C/H/Cs3 + L6: C/H/NDMustO + L5: C/H/OneDe + L6: C/H/Cs2 + L6: C/H/ODMustO + L5: C/H/TwoDe + L6: C/H/Cs + L6: C/H/TDMustO + L5: C/H/ThreeDe + L3: Cd_H + L4: Cd_pri + L5: ethene + L4: Cd_sec + L5: Cd/H/NonDeC + L5: Cd/H/NonDeO + L5: Cd/H/OneDe + L3: Cb_H + L3: RO_H + L4: CsO_H + L3: Ct_H + L4: acetylene + L2 : R_R' + L3: Cs_Cs + L4: C_methyl_C_methyl + L4: C_methyl_C_pri + L4: C_methyl_C_sec + L4: C_methyl_C_ter + L3: Cs_Cd + L4: C_methyl_Cd_pri + L4: C_methyl_Cd_sec + + L3: Cs_Cb diff --git a/output/RMG_database/kinetics_groups/1,2_shiftS/dictionary.txt b/output/RMG_database/kinetics_groups/1,2_shiftS/dictionary.txt new file mode 100644 index 0000000000..6c8ea0a657 --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,2_shiftS/dictionary.txt @@ -0,0 +1,716 @@ +XSYJ +1 *1 C 0 {2,S} +2 *2 S 0 {1,S} {3,S} +3 *3 {R!H} 1 {2,S} + +// +// YJ-Ss tree +// + +YJ-Ss +1 *3 {R!H} 1 + +CJ-Ss +1 *3 C 1 + +CsJ-Ss +1 *3 Cs 1 {2,S} {3,S} +2 R 0 {1,S} +3 R 0 {1,S} + +CsJ-SsHH +1 *3 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} + +CsJ-SsCsH +1 *3 Cs 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 H 0 {1,S} + +CsJ-SsCsCs +1 *3 Cs 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} + +CsJ-SsSsH +1 *3 Cs 1 {2,S} {3,S} +2 Ss 0 {1,S} +3 H 0 {1,S} + +CsJ-SsSsSs +1 *3 Cs 1 {2,S} {3,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} + +CsJ-SsCsSs +1 *3 Cs 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Ss 0 {1,S} + +CsJ-SsOneDe +1 *3 Cs 1 {2,S} {3,S} +2 R 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-SsOneDeH +1 *3 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-SsCdH +1 *3 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} + +CsJ-SsOneDeCs +1 *3 Cs 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-SsCdCs +1 *3 Cs 1 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cd 0 {1,S} + +CsJ-SsOneDeSs +1 *3 Cs 1 {2,S} {3,S} +2 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-SsCdSs +1 *3 Cs 1 {2,S} {3,S} +2 Ss 0 {1,S} +3 Cd 0 {1,S} + +CdsJ-Ss +1 *3 Cd 1 {2,D} +2 C 0 {1,D} + +SJ-Ss +1 *3 Ss 1 + +// +// X-Ss Tree +// + +X-Ss +union {C-Ss} + +C-Ss +1 *1 C 0 + +Cs-Ss +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +Cs-SsHHH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +Cs-SsCsHH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +Cs-SsCsCsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +Cs-SsCsCsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsOsHH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +Cs-SsOsOsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} + +Cs-SsOsOsOs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} + +Cs-SsSsHH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +Cs-SsSsSsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +Cs-SsSsSsSs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +Cs-SsOsCsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +Cs-SsOsCsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsOsOsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsSsCsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +Cs-SsSsCsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsSsSsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsOneDe +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {H,Cs,Os,Ss} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +Cs-SsOneDeHH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +Cs-SsCdHH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +Cs-SsCtHH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +Cs-SsCbHH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +Cs-SsCOHH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +Cs-SsC=SHH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} + +Cs-SsOneDeCsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +Cs-SsCdCsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +Cs-SsCtCsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +Cs-SsCbCsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +Cs-SsCOCsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +Cs-SsC=SCsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} + +Cs-SsOneDeCsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsCdCsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +Cs-SsCtCsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsCbCsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsCOCsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsC=SCsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Sd 0 {2,D} + +Cs-SsOneDeOsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} + +Cs-SsOneDeSsH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +Cs-SsOneDeOsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsOneDeOsOs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} + +Cs-SsOneDeOsSs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} + +Cs-SsOneDeSsCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsOneDeSsSs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +Cs-SsTwoDe +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +Cs-SsTwoDeH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +Cs-SsCdCdH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +Cs-SsCdCtH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +Cs-SsCdCbH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +Cs-SsCdCOH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 CO 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +Cs-SsCdC=SH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 Sd 0 {3,D} + +Cs-SsCtCtH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} + +Cs-SsCtCbH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} + +Cs-SsCtCOH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +Cs-SsCtC=SH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +Cs-SsCbCbH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} + +Cs-SsCbCOH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +Cs-SsCbC=SH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +Cs-SsCOCOH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +Cs-SsCOC=SH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +Cs-SsC=SC=SH +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 Sd 0 {2,D} +6 Sd 0 {3,D} + +Cs-SsTwoDeCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsCdCdCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +Cs-SsCdCtCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +Cs-SsCdCbCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +Cs-SsCdCOCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +Cs-SsCdC=SCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 Sd 0 {3,D} + +Cs-SsCtCtCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsCtCbCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsCtCOCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsCtC=SCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +Cs-SsCbCbCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsCbCOCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsCbC=SCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +Cs-SsCOCOCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +Cs-SsCOC=SCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +Cs-SsC=SC=SCs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 Sd 0 {2,D} +6 Sd 0 {3,D} + +Cs-SsTwoDeOs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Os 0 {1,S} + +Cs-SsTwoDeSs +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +Cs-SsThreeDe +1 *1 C 0 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +Cds-Ss +1 *1 C 0 {2,D}, {3,S} +2 C 0 {1,D} +3 R 0 {1,S} + +Cds-SsH +1 *1 C 0 {2,D}, {3,S} +2 C 0 {1,D} +3 H 0 {1,S} + +Cds-SsCs +1 *1 C 0 {2,D}, {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} + +Cds-SsCd +1 *1 C 0 {2,D}, {3,S} +2 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +Cds-SsCt +1 *1 C 0 {2,D}, {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} + +Cds-SsCb +1 *1 C 0 {2,D}, {3,S} +2 C 0 {1,D} +3 Cb 0 {1,S} + +Cds-SsCO +1 *1 C 0 {2,D}, {3,S} +2 C 0 {1,D} +3 CO 0 {1,S} + +Cds-SsC=S +1 *1 C 0 {2,D}, {3,S} +2 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 Sd 0 {3,D} + +Cds-SsOs +1 *1 C 0 {2,D}, {3,S} +2 C 0 {1,D} +3 Os 0 {1,S} + +Cds-SsSs +1 *1 C 0 {2,D}, {3,S} +2 C 0 {1,D} +3 Ss 0 {1,S} + +Ct-Ss +1 *1 Ct 0 {2,T} +2 C 0 {1,T} + +Cb-Ss +1 *1 Cb 0 + +C=S-Ss +1 *1 Cd 0 {2,D}, {3,S} +2 Sd 0 {1,D} +3 R 0 {1,S} + +C=S-SsH +1 *1 Cd 0 {2,D}, {3,S} +2 Sd 0 {1,D} +3 H 0 {1,S} + +C=S-SsCs +1 *1 Cd 0 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cs 0 {1,S} + +C=S-SsCd +1 *1 Cd 0 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +C=S-SsCt +1 *1 Cd 0 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Ct 0 {1,S} + +C=S-SsCb +1 *1 Cd 0 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cb 0 {1,S} + +C=S-SsCO +1 *1 Cd 0 {2,D}, {3,S} +2 Sd 0 {1,D} +3 CO 0 {1,S} + +C=S-SsC=S +1 *1 Cd 0 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 Sd 0 {3,D} + +C=S-SsOs +1 *1 Cd 0 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Os 0 {1,S} + +C=S-SsSs +1 *1 Cd 0 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Ss 0 {1,S} \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/1,2_shiftS/rateLibrary.txt b/output/RMG_database/kinetics_groups/1,2_shiftS/rateLibrary.txt new file mode 100644 index 0000000000..100363119c --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,2_shiftS/rateLibrary.txt @@ -0,0 +1,6 @@ + +Arrhenius_EP + +// CBS-QB3 calculations + +1 XSYJ YJ-Ss X-Ss 300-1500 1E+08 2 0 40 0 0 0 0 1 Aaron Vandeputte CBS-QB3 HO diff --git a/output/RMG_database/kinetics_groups/1,2_shiftS/reactionAdjList.txt b/output/RMG_database/kinetics_groups/1,2_shiftS/reactionAdjList.txt new file mode 100644 index 0000000000..5d53eef18e --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,2_shiftS/reactionAdjList.txt @@ -0,0 +1,25 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan. 20, 2003 // +// // +////////////////////////////////////////////////////// + + +// f01 Intramolecular substitution on S +// migrating group *1 +// sulfur atom *2 +// radical centre *3 + +XSYJ -> XSYJ + +forward +reverse(f08): 1,2_S_radical_shift + +Actions 1 +(1) BREAK_BOND {*1,S,*2} +(2) FORM_BOND {*1,S,*3} +(3) GAIN_RADICAL {*2,1} +(4) LOSE_RADICAL {*3,1} + diff --git a/output/RMG_database/kinetics_groups/1,2_shiftS/tree.txt b/output/RMG_database/kinetics_groups/1,2_shiftS/tree.txt new file mode 100644 index 0000000000..4499f1dc9e --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,2_shiftS/tree.txt @@ -0,0 +1,133 @@ +// 1,2_shiftS + +L1: XSYJ + +// YJ-Ss tree + +L1: YJ-Ss + L2: CJ-Ss + L3: CsJ-Ss + L4: CsJ-SsHH + L4: CsJ-SsCsH + L4: CsJ-SsCsCs + L4: CsJ-SsSsH + L4: CsJ-SsSsSs + L4: CsJ-SsCsSs + L4: CsJ-SsOneDe + L5: CsJ-SsOneDeH + L6: CsJ-SsCdH + L5: CsJ-SsOneDeCs + L6: CsJ-SsCdCs + L5: CsJ-SsOneDeSs + L6: CsJ-SsCdSs + L3: CdsJ-Ss + L2: SJ-Ss + +// The X-Ss tree is equal to the radical tree + +L1: X-Ss +// L2: H-Ss this is a intra H shift + L2: C-Ss + L3: Cs-Ss + L4: Cs-SsHHH + L4: Cs-SsCsHH + L4: Cs-SsCsCsH + L4: Cs-SsCsCsCs + L4: Cs-SsOsHH + L4: Cs-SsOsCsH + L4: Cs-SsOsCsCs + L4: Cs-SsOsOsH + L4: Cs-SsOsOsCs + L4: Cs-SsOsOsOs + L4: Cs-SsSsHH + L4: Cs-SsSsCsH + L4: Cs-SsSsCsCs + L4: Cs-SsSsSsH + L4: Cs-SsSsSsCs + L4: Cs-SsSsSsSs + L4: Cs-SsOneDe + L5: Cs-SsOneDeHH + L6: Cs-SsCdHH + L6: Cs-SsCtHH + L6: Cs-SsCbHH + L6: Cs-SsCOHH + L6: Cs-SsC=SHH + L5: Cs-SsOneDeCsH + L6: Cs-SsCdCsH + L6: Cs-SsCtCsH + L6: Cs-SsCbCsH + L6: Cs-SsCOCsH + L6: Cs-SsC=SCsH + L5: Cs-SsOneDeOsH + L5: Cs-SsOneDeSsH + L5: Cs-SsOneDeCsCs + L6: Cs-SsCdCsCs + L6: Cs-SsCtCsCs + L6: Cs-SsCbCsCs + L6: Cs-SsCOCsCs + L6: Cs-SsC=SCsCs + L5: Cs-SsOneDeOsCs + L5: Cs-SsOneDeSsCs + L5: Cs-SsOneDeOsOs + L5: Cs-SsOneDeOsSs + L5: Cs-SsOneDeSsSs + L4: Cs-SsTwoDe + L5: Cs-SsTwoDeH + L6: Cs-SsCdCdH + L6: Cs-SsCdCtH + L6: Cs-SsCdCbH + L6: Cs-SsCdCOH + L6: Cs-SsCdC=SH + L6: Cs-SsCtCtH + L6: Cs-SsCtCbH + L6: Cs-SsCtCOH + L6: Cs-SsCtC=SH + L6: Cs-SsCbCbH + L6: Cs-SsCbCOH + L6: Cs-SsCbC=SH + L6: Cs-SsCOCOH + L6: Cs-SsCOC=SH + L6: Cs-SsC=SC=SH + L5: Cs-SsTwoDeCs + L6: Cs-SsCdCdCs + L6: Cs-SsCdCtCs + L6: Cs-SsCdCbCs + L6: Cs-SsCdCOCs + L6: Cs-SsCdC=SCs + L6: Cs-SsCtCtCs + L6: Cs-SsCtCbCs + L6: Cs-SsCtCOCs + L6: Cs-SsCtC=SCs + L6: Cs-SsCbCbCs + L6: Cs-SsCbCOCs + L6: Cs-SsCbC=SCs + L6: Cs-SsCOCOCs + L6: Cs-SsCOC=SCs + L6: Cs-SsC=SC=SCs + L5: Cs-SsTwoDeOs + L5: Cs-SsTwoDeSs + L4: Cs-SsThreeDe + L3: Cds-Ss + L4: Cds-SsH + L4: Cds-SsCs + L4: Cds-SsCd + L4: Cds-SsCt + L4: Cds-SsCb + L4: Cds-SsCO + L4: Cds-SsC=S + L4: Cds-SsOs + L4: Cds-SsSs + L3: Ct-Ss + L3: Cb-Ss + L3: C=S-Ss + L4: C=S-SsH + L4: C=S-SsCs + L4: C=S-SsCd + L4: C=S-SsCt + L4: C=S-SsCb + L4: C=S-SsCO + L4: C=S-SsC=S + L4: C=S-SsOs + L4: C=S-SsSs + +// NO S-Ss = same reactions as substitution S isomerization diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/comments.rst b/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/comments.rst index f91eedb753..1264d4d078 100644 --- a/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/comments.rst +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/comments.rst @@ -1,35 +1,6 @@ -------- -General -------- -572 - 575 Some of the tortional motions in the alkyl part of the -transition states are treated as free rotations as they are relatively loose TSs. - -The dictionary defines CO2 in two ways, allowing the R-R' to insert either way -around. However, there are only rates for one of these ways. The other is -presumably matching the top level node. - ------- -571 ------- - - ------- -572 ------- - - ------- -573 ------- - - ------- -574 ------- - - ------- -575 ------- - - +572 - 575 Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. + +The dictionary defines CO2 in two ways, allowing the R-R' to insert either way +around. However, there are only rates for one of these ways. The other is +presumably matching the top level node. \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/dictionary.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/dictionary.txt index ee8acf20a7..fba9637bad 100755 --- a/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/dictionary.txt +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/dictionary.txt @@ -1,376 +1,342 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1,3_Insertion_CO2 dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//f13 : 1,3-insertion reaction C.D.W. 01/29/03 + +// Cat, I am sorry to modify it so differently. I think I was wrong while discussing +// with you. We will consider only co2 and H2O or HOR elimination +// from acid and ester in this reaction family. + +CO2 +Union {CO2_Od,CO2_Cdd} + +// *3 (H if there is one) bonds to the *1 +// *4 (usually C) bonds on the *2 CO2_Od -1 *2 Cdd 0 {2,D} {3,D} -2 *1 Od 0 {1,D} -3 Od 0 {1,D} +1 *2 Cdd 0 {2,D} {3,D} +2 *1 Od 0 {1,D} +3 Od 0 {1,D} CO2_Cdd -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Od 0 {1,D} -3 Od 0 {1,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Od 0 {1,D} +3 Od 0 {1,D} -R_H -1 *3 {H,Cs,Cd,Cb,Sis,Sid} 0 {2,S} -2 *4 H 0 {1,S} +RR' +Union {R_H,R_R'} + +R_H +1 *3 {H,Cs,Cd,Cb,Sis,Sid} 0 {2,S} +2 *4 H 0 {1,S} H2 1 *3 H 0 {2,S} 2 *4 H 0 {1,S} -Cb_H -1 *3 Cb 0 {2,B} {3,S} -2 {Cb,Cbf} 0 {1,B} -3 *4 H 0 {1,S} - -Cd_H -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 *4 H 0 {1,S} -4 R 0 {1,S} - -Cd_pri -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 *4 H 0 {1,S} -4 H 0 {1,S} - -Cd_sec -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 *4 H 0 {1,S} -4 R!H 0 {1,S} - -Cd/H/NonDeC -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 *4 H 0 {1,S} -4 Cs 0 {1,S} - -Cd/H/NonDeO -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 *4 H 0 {1,S} -4 Os 0 {1,S} - -Cd/H/OneDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 *4 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} - Cs_H -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} -5 R 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +5 R 0 {1,S} C_methane -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} C_pri -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 R!H 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {R!H} 0 {1,S} C_pri/NonDeC -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} C_pri/NonDeO -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Os 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {1,S} C_pri/De -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {1,S} C_sec -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {1,S} C/H2/NonDeC -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} C/H2/NonDeO -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 {Cs,O} 0 {1,S} C/H2/CsO -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 Cs 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 Cs 0 {1,S} C/H2/O2 -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 O 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 O 0 {1,S} C/H2/OneDe -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 {Cs,O} 0 {1,S} C/H2/OneDeC -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 Cs 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 Cs 0 {1,S} C/H2/OneDeO -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 O 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 O 0 {1,S} C/H2/TwoDe -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 {Cd,Ct,CO,Cb} 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 {Cd,Ct,CO,Cb} 0 {1,S} C_ter -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {1,S} C/H/NonDeC -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {1,S} C/H/Cs3 -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} C/H/NDMustO -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {1,S} C/H/OneDe -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {1,S} C/H/Cs2 -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} C/H/ODMustO -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} +5 {Cs,O} 0 {1,S} C/H/TwoDe -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {1,S} C/H/Cs -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Cs 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Cs 0 {1,S} C/H/TDMustO -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 O 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 O 0 {1,S} C/H/ThreeDe -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {1,S} + +Cd_H +1 *3 Cd 0 {2,D}, {3,S}, {4,S} +2 Cd 0 {1,D} +3 *4 H 0 {1,S} +4 R 0 {1,S} + +Cd_pri +1 *3 Cd 0 {2,D}, {3,S}, {4,S} +2 Cd 0 {1,D} +3 *4 H 0 {1,S} +4 H 0 {1,S} + +Cd_sec +1 *3 Cd 0 {2,D}, {3,S}, {4,S} +2 Cd 0 {1,D} +3 *4 H 0 {1,S} +4 {R!H} 0 {1,S} + +Cd/H/NonDeC +1 *3 Cd 0 {2,D}, {3,S}, {4,S} +2 Cd 0 {1,D} +3 *4 H 0 {1,S} +4 Cs 0 {1,S} + +Cd/H/NonDeO +1 *3 Cd 0 {2,D}, {3,S}, {4,S} +2 Cd 0 {1,D} +3 *4 H 0 {1,S} +4 Os 0 {1,S} + +Cd/H/OneDe +1 *3 Cd 0 {2,D}, {3,S}, {4,S} +2 Cd 0 {1,D} +3 *4 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +Cb_H +1 *3 Cb 0 {2,B}, {3,S} +2 {Cb,Cbf} 0 {1,B} +3 *4 H 0 {1,S} R_R' -1 *3 {Cs,Sis} 0 {2,S} {3,S} {4,S} {5,S} -2 *4 {Cs,Cd,Cb,Sis,Sid} 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *3 {Cs,Sis} 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 {Cs,Cd,Cb,Sis,Sid} 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} Cs_Cs -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} C_methyl_C_methyl -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Cs 0 {1,S}, {6,S}, {7,S}, {8,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 H 0 {2,S} C_methyl_C_pri -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 C 0 {2,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Cs 0 {1,S}, {6,S}, {7,S}, {8,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 C 0 {2,S} C_methyl_C_sec -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 C 0 {2,S} -8 C 0 {2,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Cs 0 {1,S}, {6,S}, {7,S}, {8,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 C 0 {2,S} +8 C 0 {2,S} C_methyl_C_ter -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 C 0 {2,S} -7 C 0 {2,S} -8 C 0 {2,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Cs 0 {1,S}, {6,S}, {7,S}, {8,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 C 0 {2,S} +7 C 0 {2,S} +8 C 0 {2,S} Cs_Cd -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cd 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} C_methyl_Cd_pri -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cd 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 C 0 {2,D} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Cd 0 {1,S}, {6,S}, {7,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 C 0 {2,D} C_methyl_Cd_sec -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cd 0 {1,S} {6,S} {7,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 C 0 {2,S} -7 C 0 {2,D} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Cd 0 {1,S}, {6,S}, {7,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 C 0 {2,S} +7 C 0 {2,D} Cs_Cb -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cb 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -R_(CO2)_R' -Union {R_(CO2)_R'1, R_(CO2)_R'2, R_(CO2)_R'3, R_(CO2)_R'4} - -R_(CO2)_R'2 -1 *1 {CO,Cd} 0 {2,S} {3,D} {4,S} -2 *2 Os 0 {1,S} {5,S} -3 Od 0 {1,D} -4 *3 {Cb,Sis,Sid,H,Cs,Cd} 0 {1,S} -5 *4 H 0 {2,S} - -R_(CO2)_R'1 -1 *2 {CO,Cd} 0 {2,S} {3,D} {4,S} -2 *1 Os 0 {1,S} {5,S} -3 Od 0 {1,D} -4 *4 H 0 {1,S} -5 *3 {Cb,Sis,Sid,H,Cs,Cd} 0 {2,S} - -RR' -Union {R_H, R_R'} - -R_(CO2)_R'4 -1 *3 {Sis,Cs} 0 {2,S} {4,S} {5,S} {6,S} -2 *1 {CO,Cd} 0 {1,S} {3,S} {7,D} -3 *2 Os 0 {2,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 Od 0 {2,D} -8 *4 {Cb,Cs,Cd,Sis,Sid} 0 {3,S} - -CO2 -Union {CO2_Od, CO2_Cdd} - -R_(CO2)_R'3 -1 *3 {Sis,Cs} 0 {3,S} {4,S} {5,S} {6,S} -2 *2 {CO,Cd} 0 {3,S} {7,D} {8,S} -3 *1 Os 0 {1,S} {2,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 Od 0 {2,D} -8 *4 {Cb,Cs,Cd,Sis,Sid} 0 {2,S} +1 *3 Cs 0 {2,S}, {3,S} {4,S}, {5,S} +2 *4 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/rateLibrary.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/rateLibrary.txt index 452c7aad9f..6e2f8d64f2 100755 --- a/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/rateLibrary.txt @@ -1,8 +1,25 @@ -// The format for the data in this rate library +// rate library for f13: 1,3 insertion for CO2 + + + +// JS, define key word for format of the rate: either Arrhenius or Arrhenius_EP + Arrhenius_EP -571 CO2 RR' 300-1500 1.00e+05 2.00 0.00 75.00 0 0 0 0 0 Default -572 CO2_Cdd H2 300-1500 1.51e+09 1.23 0.00 73.90 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -573 CO2_Cdd C_methane 300-1500 4.53e+03 2.83 0.00 79.20 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -574 CO2_Cdd C_pri/NonDeC 300-1500 1.09e+04 2.56 0.00 76.60 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -575 CO2_Cdd C/H2/NonDeC 300-1500 1.06e+05 2.13 0.00 77.00 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. + + +//f13_1,3_insertion_CO2 +// Catherina Wijaya Thesis pg 130 + +// [87] Sumathi et al (2003) - CBS-QB3 calculations. + +// rate constants from rate_library_4.txt, Cath, 03/07/28 + +//No. CO2 RR' Temp. A n a E0 DA Dn Da DE0 Rank Comments +571. CO2 RR' 300-1500 1E+05 2 0 75 0 0 0 0 0 Default +572. CO2_Cdd H2 300-1500 1.51E+09 1.23 0 73.9 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. +573. CO2_Cdd C_methane 300-1500 4.53E+03 2.83 0 79.2 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. +574. CO2_Cdd C_pri/NonDeC 300-1500 1.09E+04 2.56 0 76.6 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. +575. CO2_Cdd C/H2/NonDeC 300-1500 1.06E+05 2.13 0 77.0 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. +576. CO2_Od C_methyl_C_pri 300-1500 7.3E+1 3.13 0 118.0 0 0 0 0 4 Aaron Vandeputte calculation for methylpropanate using BMK/CBSB7 + diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/reactionAdjList.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/reactionAdjList.txt index 80e11be2a6..6ade730dec 100755 --- a/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/reactionAdjList.txt @@ -1,11 +1,25 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 29, 2003 // +// // +////////////////////////////////////////////////////// + + +// f13 1,3_insertion_CO2 + CO2 + RR' -> R_(CO2)_R' forward -reverse: 1,3_Insertion_CO2_reverse +reverse(f14): 1,2_Elimination_CO2 Actions 1 -(1) BREAK_BOND {*3,S,*4} -(2) CHANGE_BOND {*1,-1,*2} -(3) FORM_BOND {*1,S,*3} -(4) FORM_BOND {*2,S,*4} +(1) BREAK_BOND {*3,S,*4} +(2) CHANGE_BOND {*1,-1,*2} +(3) FORM_BOND {*1,S,*3} +(4) FORM_BOND {*2,S,*4} + + + diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/tree.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/tree.txt index e781448d3e..351e065d64 100755 --- a/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/tree.txt +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_CO2/tree.txt @@ -1,55 +1,52 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1,3_Insertion_CO2 tree -// -//////////////////////////////////////////////////////////////////////////////// - L1: CO2 - L2: CO2_Od - L2: CO2_Cdd + L2: CO2_Od + L2: CO2_Cdd + L1: RR' - L2: R_H - L3: H2 - L3: Cb_H - L3: Cd_H - L4: Cd_pri - L4: Cd_sec - L5: Cd/H/NonDeC - L5: Cd/H/NonDeO - L5: Cd/H/OneDe - L3: Cs_H - L4: C_methane - L4: C_pri - L5: C_pri/NonDeC - L5: C_pri/NonDeO - L5: C_pri/De - L4: C_sec - L5: C/H2/NonDeC - L5: C/H2/NonDeO - L6: C/H2/CsO - L6: C/H2/O2 - L5: C/H2/OneDe - L6: C/H2/OneDeC - L6: C/H2/OneDeO - L5: C/H2/TwoDe - L4: C_ter - L5: C/H/NonDeC - L6: C/H/Cs3 - L6: C/H/NDMustO - L5: C/H/OneDe - L6: C/H/Cs2 - L6: C/H/ODMustO - L5: C/H/TwoDe - L6: C/H/Cs - L6: C/H/TDMustO - L5: C/H/ThreeDe - L2: R_R' - L3: Cs_Cs - L4: C_methyl_C_methyl - L4: C_methyl_C_pri - L4: C_methyl_C_sec - L4: C_methyl_C_ter - L3: Cs_Cd - L4: C_methyl_Cd_pri - L4: C_methyl_Cd_sec - L3: Cs_Cb + L2: R_H + L3: H2 + L3: Cs_H + L4: C_methane + L4: C_pri + L5: C_pri/NonDeC + L5: C_pri/NonDeO + L5: C_pri/De + L4: C_sec + L5: C/H2/NonDeC + L5: C/H2/NonDeO + L6: C/H2/CsO + L6: C/H2/O2 + L5: C/H2/OneDe + L6: C/H2/OneDeC + L6: C/H2/OneDeO + L5: C/H2/TwoDe + L4: C_ter + L5: C/H/NonDeC + L6: C/H/Cs3 + L6: C/H/NDMustO + L5: C/H/OneDe + L6: C/H/Cs2 + L6: C/H/ODMustO + L5: C/H/TwoDe + L6: C/H/Cs + L6: C/H/TDMustO + L5: C/H/ThreeDe + L3: Cd_H + L4: Cd_pri + L4: Cd_sec + L5: Cd/H/NonDeC + L5: Cd/H/NonDeO + L5: Cd/H/OneDe + L3: Cb_H + L2: R_R' + L3: Cs_Cs + L4: C_methyl_C_methyl + L4: C_methyl_C_pri + L4: C_methyl_C_sec + L4: C_methyl_C_ter + + L3: Cs_Cd + L4: C_methyl_Cd_pri + L4: C_methyl_Cd_sec + + L3: Cs_Cb diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/comments.rst b/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/comments.rst index c64a833f91..752c800569 100644 --- a/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/comments.rst +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/comments.rst @@ -1,62 +1,3 @@ -------- -General -------- -561 - 570 Some of the tortional motions in the alkyl part of the - -transition states are treated as free rotations as they are relatively loose TSs. - ------- -560 ------- - - ------- -561 ------- - - ------- -562 ------- - - ------- -563 ------- - - ------- -564 ------- - - ------- -565 ------- - - ------- -566 ------- - - ------- -567 ------- - - ------- -568 ------- - - ------- -569 ------- - - ------- -570 ------- - - +561 - 570 Some of the tortional motions in the alkyl part of the + +transition states are treated as free rotations as they are relatively loose TSs. \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/dictionary.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/dictionary.txt index c9436936c3..ce000f2d30 100755 --- a/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/dictionary.txt +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/dictionary.txt @@ -1,655 +1,700 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1,3_Insertion_ROR dictionary -// -//////////////////////////////////////////////////////////////////////////////// +// Cat, I have split the 1,2 elimination reaction +//into elimination of CO2 and elimination of +//HOR + +doublebond +Union {Cd_Cdd, Cdd_Cd, Cd_Cd, Sd_Cd} Cd_Cdd -1 *1 Cd 0 {2,D} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} +1 *1 Cd 0 {2,D} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} cco_2H -1 *1 Cd 0 {2,D} {4,S} {5,S} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 H 0 {1,S} +5 H 0 {1,S} cco_HNd -1 *1 Cd 0 {2,D} {4,S} {5,S} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} -4 H 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 H 0 {1,S} +5 {Cs,O,S} 0 {1,S} cco_HDe -1 *1 Cd 0 {2,D} {4,S} {5,S} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {1,S} cco_Nd2 -1 *1 Cd 0 {2,D} {4,S} {5,S} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {1,S} cco_NdDe -1 *1 Cd 0 {2,D} {4,S} {5,S} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 {Cs,O,S} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {1,S} cco_De2 -1 *1 Cd 0 {2,D} {4,S} {5,S} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {1,S} Cdd_Cd -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} -3 Od 0 {1,D} +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} +3 Od 0 {1,D} Cdd_Cd_2H -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 H 0 {2,S} -5 H 0 {2,S} +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} Cdd_Cd_HNd -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 H 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} Cdd_Cd_HDe -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cdd_Cd_Nd2 -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 {Cs,O} 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} Cdd_Cd_NdDe -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 {Cs,O} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 {Cs,O,S} 0 {2,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cdd_Cd_De2 -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 {Cd,Ct,Cb,CO,CS} 0 {2,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd_Cd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 R 0 {1,S} -4 R 0 {1,S} -5 R 0 {2,S} -6 R 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 R 0 {1,S} +4 R 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} Cd/unsub_Cd/unsub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} Cd/unsub_Cd/monosub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} Cd/H2_Cd/H/Nd -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} Cd/H2_Cd/H/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/monosub_Cd/unsub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 R!H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} Cd/H/Nd_Cd/H2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} Cd/H/De_Cd/H2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} Cd/unsub_Cd/disub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} Cd/H2_Cd/Nd2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} Cd/H2_Cd/Nd/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/H2_Cd/De2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/disub_Cd/unsub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} Cd/Nd2_Cd/H2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} Cd/NdDe_Cd/H2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} Cd/De2_Cd/H2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} Cd/monosub_Cd/monosub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 R!H 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} Cd/H/Nd_Cd/H/Nd -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} Cd/H/Nd_Cd/H/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/H/S_Cd/H/Cd +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} + +Thiophene3 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 S 0 {1,S} {7,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {4,S} {6,D} Cd/H/De_Cd/H/Nd -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/H/Cd_Cd/H/S +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 Cd 0 {1,S} +5 H 0 {2,S} +6 S 0 {2,S} + +Thiophene2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 Cd 0 {1,S} {7,D} +5 H 0 {2,S} +6 S 0 {2,S} {7,S} +7 C 0 {4,D} {6,S} Cd/H/De_Cd/H/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/monosub_Cd/disub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} Cd/H/Nd_Cd/Nd2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} Cd/H/Nd_Cd/Nd/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/H/Nd_Cd/De2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/H/De_Cd/Nd2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} Cd/H/De_Cd/Nd/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/H/De_Cd/De2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + Cd/disub_Cd/monosub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} Cd/Nd2_Cd/H/Nd -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} Cd/Nd2_Cd/H/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/De2_Cd/H/Nd -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} Cd/De2_Cd/H/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/Nd/De_Cd/H/Nd -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} Cd/Nd/De_Cd/H/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/disub_Cd/disub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} Cd/Nd2_Cd/Nd2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} Cd/Nd2_Cd/Nd/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/Nd2_Cd/De2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/Nd/De_Cd/Nd2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} Cd/Nd/De_Cd/Nd/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/Nd/De_Cd/De2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/De2_Cd/Nd2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} Cd/De2_Cd/Nd/De -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} Cd/De2_Cd/De2 -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 C 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Sd_Cd +Union {Sd_Cds, Sd_Cdd} + +Sd_Cds +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} + +Sd_Cd/unsub +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} + +Sd_Cd/monosub +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {R!H} 0 {2,S} + +Sd_Cd/H/Nd +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cs,O,S} 0 {2,S} + +Sd_Cd/H/De +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Sd_Cd/H/Cb +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 Cb 0 {2,S} + +Sd_Cd/disub +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {R!H} 0 {2,S} +4 {R!H} 0 {2,S} + +Sd_Cd/Nd2 +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O,S} 0 {2,S} +4 {Cs,O,S} 0 {2,S} + +Sd_Cd/Nd/De +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O,S} 0 {2,S} +4 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Sd_Cd/De2 +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO,CS} 0 {2,S} +4 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Sd_Cdd +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,D} +3 R 0 {2,D} + +R_OR +Union {H_OR,R_OH} H_OR -1 *3 H 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 {H,Cs,Cd,Sis,Sid} 0 {2,S} +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 {H,Cs,Cd,Sis,Sid} 0 {2,S} H_OH -1 *3 H 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 H 0 {2,S} +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 H 0 {2,S} H_OCs -1 *3 H 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 Cs 0 {2,S} H_OCmethyl -1 *3 H 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 H 0 {3,S} +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 Cs 0 {2,S}, {4,S}, {5,S}, {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} H_OCpri -1 *3 H 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 H 0 {3,S} -6 C 0 {3,S} +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 Cs 0 {2,S}, {4,S}, {5,S}, {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 C 0 {3,S} H_OCsec -1 *3 H 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {5,S} {6,S} -4 H 0 {3,S} -5 C 0 {3,S} -6 C 0 {3,S} +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 Cs 0 {2,S}, {4,S}, {5,S}, {6,S} +4 H 0 {3,S} +5 C 0 {3,S} +6 C 0 {3,S} H_OCter -1 *3 H 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} -5 C 0 {3,S} -6 C 0 {3,S} +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 Cs 0 {2,S}, {4,S}, {5,S}, {6,S} +4 C 0 {3,S} +5 C 0 {3,S} +6 C 0 {3,S} H_OCd -1 *3 H 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cd 0 {2,S} +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 Cd 0 {2,S} H_OCdpri -1 *3 H 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cd 0 {2,S} {4,D} {5,S} -4 Cd 0 {3,D} -5 H 0 {3,S} +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 Cd 0 {2,S}, {4,D}, {5,S} +4 Cd 0 {3,D} +5 H 0 {3,S} H_OCdsec -1 *3 H 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cd 0 {2,S} {4,D} {5,S} -4 Cd 0 {3,D} -5 C 0 {3,S} +1 *3 H 0 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 Cd 0 {2,S}, {4,D}, {5,S} +4 Cd 0 {3,D} +5 C 0 {3,S} R_OH -1 *3 {Cs,Cd,Sis,Sid} 0 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 H 0 {2,S} - -Cd_OH -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 *4 Os 0 {1,S} {5,S} -4 R 0 {1,S} -5 H 0 {3,S} - -Cd_pri_OH -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 *4 Os 0 {1,S} {5,S} -4 H 0 {1,S} -5 H 0 {3,S} - -Cd_sec_OH -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 *4 Os 0 {1,S} {5,S} -4 R!H 0 {1,S} -5 H 0 {3,S} +1 *3 {Cs,Cd,Sis,Sid} 0 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 H 0 {2,S} Cs_OH -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Os 0 {1,S} {6,S} -3 {Cs,H} 0 {1,S} -4 {Cs,H} 0 {1,S} -5 {Cs,H} 0 {1,S} -6 H 0 {2,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Os 0 {1,S}, {6,S} +3 {Cs,H} 0 {1,S} +4 {Cs,H} 0 {1,S} +5 {Cs,H} 0 {1,S} +6 H 0 {2,S} CH3OH -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Os 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Os 0 {1,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} C_pri_OH -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Os 0 {1,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} -6 H 0 {2,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Os 0 {1,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} +6 H 0 {2,S} C_sec_OH -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Os 0 {1,S} {6,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 H 0 {2,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Os 0 {1,S}, {6,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 H 0 {2,S} C_ter_OH -1 *3 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *4 Os 0 {1,S} {6,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 H 0 {2,S} +1 *3 Cs 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *4 Os 0 {1,S}, {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 H 0 {2,S} -doublebond -Union {Cd_Cdd, Cdd_Cd, Cd_Cd} -R_doublebond_OR4 -1 *2 {CO,Cd} 0 {2,S} {3,S} {4,D} -2 *1 Cs 0 {1,S} {5,S} -3 *4 Os 0 {1,S} {6,S} -4 Od 0 {1,D} -5 *3 {Sis,Cs,Cd,Sid} 0 {2,S} -6 H 0 {3,S} +Cd_OH +1 *3 Cd 0 {2,D}, {3,S}, {4,S} +2 Cd 0 {1,D} +3 *4 Os 0 {1,S}, {5,S} +4 R 0 {1,S} +5 H 0 {3,S} + +Cd_pri_OH +1 *3 Cd 0 {2,D}, {3,S}, {4,S} +2 Cd 0 {1,D} +3 *4 Os 0 {1,S}, {5,S} +4 H 0 {1,S} +5 H 0 {3,S} -R_doublebond_OR -Union {R_doublebond_OR1, R_doublebond_OR2, R_doublebond_OR3, R_doublebond_OR4, R_doublebond_OR5, R_doublebond_OR6} +Cd_sec_OH +1 *3 Cd 0 {2,D}, {3,S}, {4,S} +2 Cd 0 {1,D} +3 *4 Os 0 {1,S}, {5,S} +4 {R!H} 0 {1,S} +5 H 0 {3,S} -R_OR -Union {H_OR, R_OH} - -R_doublebond_OR1 -1 *2 {CO,Cd} 0 {2,S} {3,S} {4,D} -2 *1 Cs 0 {1,S} {5,S} -3 *4 Os 0 {1,S} {6,S} -4 Od 0 {1,D} -5 *3 H 0 {2,S} -6 {H,Cs,Cd,Sis,Sid} 0 {3,S} - -R_doublebond_OR3 -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *1 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 *4 Os 0 {1,S} {9,S} -4 R 0 {1,S} -5 R 0 {1,S} -6 R 0 {2,S} -7 R 0 {2,S} -8 *3 H 0 {2,S} -9 {H,Cs,Cd,Sis,Sid} 0 {3,S} - -R_doublebond_OR2 -1 *1 {CO,Cd} 0 {2,S} {4,D} {5,S} -2 *2 Cs 0 {1,S} {3,S} -3 *4 Os 0 {2,S} {6,S} -4 Od 0 {1,D} -5 *3 H 0 {1,S} -6 {H,Cs,Cd,Sis,Sid} 0 {3,S} - -R_doublebond_OR5 -1 *1 {CO,Cd} 0 {2,S} {4,D} {5,S} -2 *2 Cs 0 {1,S} {3,S} -3 *4 Os 0 {2,S} {6,S} -4 Od 0 {1,D} -5 *3 {Sis,Cs,Cd,Sid} 0 {1,S} -6 H 0 {3,S} - -R_doublebond_OR6 -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *1 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 *4 Os 0 {1,S} {9,S} -4 R 0 {1,S} -5 R 0 {1,S} -6 R 0 {2,S} -7 R 0 {2,S} -8 *3 {Sis,Cs,Cd,Sid} 0 {2,S} -9 H 0 {3,S} diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/rateLibrary.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/rateLibrary.txt index 827c1c7a28..0dfab6d00c 100755 --- a/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/rateLibrary.txt @@ -1,14 +1,50 @@ -// The format for the data in this rate library +// rate library for f13: 1,3 insertion for ROR + + + +// JS, define key word for format of the rate: either Arrhenius or Arrhenius_EP + Arrhenius_EP -560 doublebond R_OR 300-1500 1.00e+02 3.00 0.00 45.00 0 0 0 0 0 Default -561 Cd/H2_Cd/Nd2 H_OCmethyl 300-1500 9.36e+01 2.85 0.00 41.90 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -562 Cd/H2_Cd/H/Nd H_OCmethyl 300-1500 2.48e+01 2.93 0.00 43.90 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -563 Cd/unsub_Cd/unsub H_OCmethyl 300-1500 4.73e+01 3.00 0.00 47.00 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -564 cco_2H H_OH 300-1500 1.57e+02 3.04 0.00 39.40 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -565 cco_HNd H_OH 300-1500 5.15e+01 3.05 0.00 41.00 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -566 cco_Nd2 H_OH 300-1500 1.45e+03 2.80 0.00 40.80 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -567 Cd/unsub_Cd/unsub H_OH 300-1500 1.47e+02 2.94 0.00 53.10 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -568 Cd/H/Nd_Cd/H2 H_OH 300-1500 2.27e+02 2.74 0.00 56.90 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -569 Cd/H2_Cd/H/Nd H_OH 300-1500 6.52e+01 2.92 0.00 50.70 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. -570 Cd/H2_Cd/Nd2 H_OH 300-1500 1.25e+03 2.76 0.00 48.50 0 0 0 0 2 [87]CBS-QB3 calculations from Sumathi 2003. + + +//f13_1,3_insertion_ROR +// Catherina Wijaya Thesis pg 130 + +// [87] Sumathi et al (2003) - CBS-QB3 calculations. + +// rate constants from rate_library_4.txt, Cath, 03/07/28 + +//No. doublebond R_OR Temp. A N a E0 DA Dn Da DE0 Rank Comments +560. doublebond R_OR 300-1500 1E+02 3 0 45 0 0 0 0 0 Default +561. Cd/H2_Cd/Nd2 H_OCmethyl 300-1500 9.36E+01 2.85 0 41.9 0 0 0 0 3 [87]CBS-QB3 calculations from Sumathi 2003. +562. Cd/H2_Cd/H/Nd H_OCmethyl 300-1500 2.48E+01 2.93 0 43.9 0 0 0 0 3 [87]CBS-QB3 calculations from Sumathi 2003. +563. Cd/unsub_Cd/unsub H_OCmethyl 300-1500 4.73E+01 3.00 0 47.0 0 0 0 0 3 [87]CBS-QB3 calculations from Sumathi 2003. +564. cco_2H H_OH 300-1500 1.57E+02 3.04 0 39.4 0 0 0 0 3 [87]CBS-QB3 calculations from Sumathi 2003. +565. cco_HNd H_OH 300-1500 5.15E+01 3.05 0 41.0 0 0 0 0 3 [87]CBS-QB3 calculations from Sumathi 2003. +566. cco_Nd2 H_OH 300-1500 1.45E+03 2.80 0 40.8 0 0 0 0 3 [87]CBS-QB3 calculations from Sumathi 2003. +567. Cd/unsub_Cd/unsub H_OH 300-1500 1.47E+02 2.94 0 53.1 0 0 0 0 3 [87]CBS-QB3 calculations from Sumathi 2003. +568. Cd/H/Nd_Cd/H2 H_OH 300-1500 2.27E+02 2.74 0 56.9 0 0 0 0 3 [87]CBS-QB3 calculations from Sumathi 2003. +569. Cd/H2_Cd/H/Nd H_OH 300-1500 6.52E+01 2.92 0 50.7 0 0 0 0 3 [87]CBS-QB3 calculations from Sumathi 2003. +570. Cd/H2_Cd/Nd2 H_OH 300-1500 1.25E+03 2.76 0 48.5 0 0 0 0 3 [87]CBS-QB3 calculations from Sumathi 2003. +701. Sd_Cd/unsub H_OH 300-1500 9.60E+02 2.43 0 28.13 0 0 0 0 3 CBS-QB3 calculations by CAC +702. Sd_Cd/H/Nd H_OH 300-1500 5.96E+00 2.77 0 20.07 0 0 0 0 3 CBS-QB3 calculations by CAC, F12 energy +703. Thiophene2 H_OH 300-1500 1.50E+01 3.15 0 63.64 0 0 0 0 3 CBS-QB3 calc w/ 1dhr, by CAC +704. Thiophene3 H_OH 300-1500 5.10E+01 3.11 0 63.03 0 0 0 0 3 CBS-QB3 calc w/ 1dhr, by CAC +705. Sd_Cd/H/Cb H_OH 300-1500 3.69E+02 2.58 0 32.46 0 0 0 0 3 CBS-QB3 calc w/ 1dhr, CAC +706. Sd_Cd/Nd2 H_OH 300-2000 9.09E-01 3.14 0 36.8 0 0 0 0 4 CBS-QB3 HO + +// Rules 707 -709 are obtained by reversing the dehydration rate for butanol isomers +// Thermochemistry obtained from butanol mechanism dx.doi.org/10.1016/j.combustflame.2010.06.002 + +// 707 n-Butanol decomposition reaction, experimental measurements by Claudette Rosada Reyes JPCA (2012) 116, 9825-9831 +707. Cd/H/Nd_Cd/H2 H_OH 300-2000 6.104e+07 1.287 0 60.9 0 0 0 0 2 +// 708 Dehydration of Isobutanol and the Elimination of Water from Fuel Alcohols by Claudette Rosada Reyes JPCA (2013) DOI: 10.1021/jp4045513 +708. Cd/Nd2_Cd/H2 H_OH 300-2000 5.181e+07 1.302 0 62.9 0 0 0 0 2 +// 709 Dehydration of Isobutanol and the Elimination of Water from Fuel Alcohols by Claudette Rosada Reyes JPCA (2013) DOI: 10.1021/jp4045513 +709. Cd/H2_Cd/Nd2 H_OH 300-2000 3.013e+05 1.820 0 51.1 0 0 0 0 2 +// Estimate made from rule 707. +710. Cd/H/De_Cd/H2 H_OH 300-2000 6.104e+07 1.287 0 60.9 0 0 0 0 4 Same as rule 707 + + + \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/reactionAdjList.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/reactionAdjList.txt index 794361bc54..af73650884 100755 --- a/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/reactionAdjList.txt @@ -1,11 +1,25 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 29, 2003 // +// // +////////////////////////////////////////////////////// + + +// f11 1,3_insertion_ROR + doublebond + R_OR -> R_doublebond_OR forward -reverse: 1,3_Insertion_ROR_reverse +reverse(f14): 1,2_Elimination_ROR Actions 1 -(1) BREAK_BOND {*3,S,*4} -(2) CHANGE_BOND {*1,-1,*2} -(3) FORM_BOND {*1,S,*3} -(4) FORM_BOND {*2,S,*4} +(1) BREAK_BOND {*3,S,*4} +(2) CHANGE_BOND {*1,-1,*2} +(3) FORM_BOND {*1,S,*3} +(4) FORM_BOND {*2,S,*4} + + + diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/tree.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/tree.txt index 5021cf0481..ce4d6c51de 100755 --- a/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/tree.txt +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_ROR/tree.txt @@ -1,86 +1,103 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1,3_Insertion_ROR tree -// -//////////////////////////////////////////////////////////////////////////////// +//Cat, I have split the 1,2 elimination reaction +//into elimination of CO2 and elimination of +//HOR L1: doublebond - L2: Cd_Cdd - L3: cco_2H - L3: cco_HNd - L3: cco_HDe - L3: cco_Nd2 - L3: cco_NdDe - L3: cco_De2 - L2: Cdd_Cd - L3: Cdd_Cd_2H - L3: Cdd_Cd_HNd - L3: Cdd_Cd_HDe - L3: Cdd_Cd_Nd2 - L3: Cdd_Cd_NdDe - L3: Cdd_Cd_De2 - L2: Cd_Cd - L3: Cd/unsub_Cd/unsub - L3: Cd/unsub_Cd/monosub - L4: Cd/H2_Cd/H/Nd - L4: Cd/H2_Cd/H/De - L3: Cd/monosub_Cd/unsub - L4: Cd/H/Nd_Cd/H2 - L4: Cd/H/De_Cd/H2 - L3: Cd/unsub_Cd/disub - L4: Cd/H2_Cd/Nd2 - L4: Cd/H2_Cd/Nd/De - L4: Cd/H2_Cd/De2 - L3: Cd/disub_Cd/unsub - L4: Cd/Nd2_Cd/H2 - L4: Cd/NdDe_Cd/H2 - L4: Cd/De2_Cd/H2 - L3: Cd/monosub_Cd/monosub - L4: Cd/H/Nd_Cd/H/Nd - L4: Cd/H/Nd_Cd/H/De - L4: Cd/H/De_Cd/H/Nd - L4: Cd/H/De_Cd/H/De - L3: Cd/monosub_Cd/disub - L4: Cd/H/Nd_Cd/Nd2 - L4: Cd/H/Nd_Cd/Nd/De - L4: Cd/H/Nd_Cd/De2 - L4: Cd/H/De_Cd/Nd2 - L4: Cd/H/De_Cd/Nd/De - L4: Cd/H/De_Cd/De2 - L3: Cd/disub_Cd/monosub - L4: Cd/Nd2_Cd/H/Nd - L4: Cd/Nd2_Cd/H/De - L4: Cd/De2_Cd/H/Nd - L4: Cd/De2_Cd/H/De - L4: Cd/Nd/De_Cd/H/Nd - L4: Cd/Nd/De_Cd/H/De - L3: Cd/disub_Cd/disub - L4: Cd/Nd2_Cd/Nd2 - L4: Cd/Nd2_Cd/Nd/De - L4: Cd/Nd2_Cd/De2 - L4: Cd/Nd/De_Cd/Nd2 - L4: Cd/Nd/De_Cd/Nd/De - L4: Cd/Nd/De_Cd/De2 - L4: Cd/De2_Cd/Nd2 - L4: Cd/De2_Cd/Nd/De - L4: Cd/De2_Cd/De2 + L2: Cd_Cdd + L3: cco_2H + L3: cco_HNd + L3: cco_HDe + L3: cco_Nd2 + L3: cco_NdDe + L3: cco_De2 + + L2: Cdd_Cd + L3: Cdd_Cd_2H + L3: Cdd_Cd_HNd + L3: Cdd_Cd_HDe + L3: Cdd_Cd_Nd2 + L3: Cdd_Cd_NdDe + L3: Cdd_Cd_De2 + + L2: Cd_Cd + L3: Cd/unsub_Cd/unsub + L3: Cd/unsub_Cd/monosub + L4: Cd/H2_Cd/H/Nd + L4: Cd/H2_Cd/H/De + L3: Cd/monosub_Cd/unsub + L4: Cd/H/Nd_Cd/H2 + L4: Cd/H/De_Cd/H2 + L3: Cd/unsub_Cd/disub + L4: Cd/H2_Cd/Nd2 + L4: Cd/H2_Cd/Nd/De + L4: Cd/H2_Cd/De2 + L3: Cd/disub_Cd/unsub + L4: Cd/Nd2_Cd/H2 + L4: Cd/NdDe_Cd/H2 + L4: Cd/De2_Cd/H2 + L3: Cd/monosub_Cd/monosub + L4: Cd/H/Nd_Cd/H/Nd + L4: Cd/H/Nd_Cd/H/De + L5: Cd/H/S_Cd/H/Cd + L6: Thiophene3 + L4: Cd/H/De_Cd/H/Nd + L5: Cd/H/Cd_Cd/H/S + L6: Thiophene2 + L4: Cd/H/De_Cd/H/De + L3: Cd/monosub_Cd/disub + L4: Cd/H/Nd_Cd/Nd2 + L4: Cd/H/Nd_Cd/Nd/De + L4: Cd/H/Nd_Cd/De2 + L4: Cd/H/De_Cd/Nd2 + L4: Cd/H/De_Cd/Nd/De + L4: Cd/H/De_Cd/De2 + L3: Cd/disub_Cd/monosub + L4: Cd/Nd2_Cd/H/Nd + L4: Cd/Nd2_Cd/H/De + L4: Cd/De2_Cd/H/Nd + L4: Cd/De2_Cd/H/De + L4: Cd/Nd/De_Cd/H/Nd + L4: Cd/Nd/De_Cd/H/De + L3: Cd/disub_Cd/disub + L4: Cd/Nd2_Cd/Nd2 + L4: Cd/Nd2_Cd/Nd/De + L4: Cd/Nd2_Cd/De2 + L4: Cd/Nd/De_Cd/Nd2 + L4: Cd/Nd/De_Cd/Nd/De + L4: Cd/Nd/De_Cd/De2 + L4: Cd/De2_Cd/Nd2 + L4: Cd/De2_Cd/Nd/De + L4: Cd/De2_Cd/De2 + L2: Sd_Cd + L3: Sd_Cds + L4: Sd_Cd/unsub + L4: Sd_Cd/monosub + L5: Sd_Cd/H/Nd + L5: Sd_Cd/H/De + L6: Sd_Cd/H/Cb + L4: Sd_Cd/disub + L5: Sd_Cd/Nd2 + L5: Sd_Cd/Nd/De + L5: Sd_Cd/De2 + L3: Sd_Cdd L1: R_OR - L2: H_OR - L3: H_OH - L3: H_OCs - L4: H_OCmethyl - L4: H_OCpri - L4: H_OCsec - L4: H_OCter - L3: H_OCd - L4: H_OCdpri - L4: H_OCdsec - L2: R_OH - L3: Cd_OH - L4: Cd_pri_OH - L4: Cd_sec_OH - L3: Cs_OH - L4: CH3OH - L4: C_pri_OH - L4: C_sec_OH - L4: C_ter_OH + L2: H_OR + L3: H_OH + L3: H_OCs + L4: H_OCmethyl + L4: H_OCpri + L4: H_OCsec + L4: H_OCter + L3: H_OCd + L4: H_OCdpri + L4: H_OCdsec + L2: R_OH + L3: Cs_OH + L4: CH3OH + L4: C_pri_OH + L4: C_sec_OH + L4: C_ter_OH + L3: Cd_OH + L4: Cd_pri_OH + L4: Cd_sec_OH + diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/dictionary.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/dictionary.txt new file mode 100644 index 0000000000..7db5b2bf35 --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/dictionary.txt @@ -0,0 +1,682 @@ +//dictionary for 1,3_Insertion_RSR + +doublebond +Union {Cd_Cdd, Cdd_Cd, Cd_Cd, Od_Cd, Sd_Cd} + +Cd_Cdd +1 *1 Cd 0 {2,D} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} + +cco_2H +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 H 0 {1,S} +5 H 0 {1,S} + +cco_HNd +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 H 0 {1,S} +5 {Cs,O,S} 0 {1,S} + +cco_HDe +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {1,S} + +cco_Nd2 +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {1,S} + +cco_NdDe +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 {Cs,O,S} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {1,S} + +cco_De2 +1 *1 Cd 0 {2,D}, {4,S}, {5,S} +2 *2 Cdd 0 {1,D}, {3,D} +3 Od 0 {2,D} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {1,S} + +Cdd_Cd +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} +3 Od 0 {1,D} + +Cdd_Cd_2H +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} + +Cdd_Cd_HNd +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} + +Cdd_Cd_HDe +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cdd_Cd_Nd2 +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} + +Cdd_Cd_NdDe +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 {Cs,O,S} 0 {2,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cdd_Cd_De2 +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D}, {4,S}, {5,S} +3 Od 0 {1,D} +4 {Cd,Ct,Cb,CO,CS} 0 {2,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd_Cd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 R 0 {1,S} +4 R 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cd/unsub_Cd/unsub +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cd/unsub_Cd/monosub +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} + +Cd/H2_Cd/H/Nd +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/H2_Cd/H/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/monosub_Cd/unsub +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cd/H/Nd_Cd/H2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cd/H/De_Cd/H2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cd/unsub_Cd/disub +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} + +Cd/H2_Cd/Nd2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/H2_Cd/Cs2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cd/H2_Cd/Nd/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/H2_Cd/De2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/disub_Cd/unsub +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cd/Nd2_Cd/H2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cd/NdDe_Cd/H2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cd/De2_Cd/H2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cd/monosub_Cd/monosub +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} + +Cd/H/Nd_Cd/H/Nd +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/H/Nd_Cd/H/Os +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 O 0 {2,S} + +Cd/H/Nd_Cd/H/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/H/De_Cd/H/Nd +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/H/De_Cd/H/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/monosub_Cd/disub +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} + +Cd/H/Nd_Cd/Nd2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/H/Nd_Cd/Nd/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/H/Nd_Cd/De2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/H/De_Cd/Nd2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/H/De_Cd/Nd/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/H/De_Cd/De2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/disub_Cd/monosub +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} + +Cd/Nd2_Cd/H/Nd +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/Nd2_Cd/H/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/De2_Cd/H/Nd +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/De2_Cd/H/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/Nd/De_Cd/H/Nd +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/Nd/De_Cd/H/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/disub_Cd/disub +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} + +Cd/Nd2_Cd/Nd2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/Nd2_Cd/Nd/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/Nd2_Cd/De2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/Nd/De_Cd/Nd2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/Nd/De_Cd/Nd/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/Nd/De_Cd/De2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/De2_Cd/Nd2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cs,O,S} 0 {2,S} + +Cd/De2_Cd/Nd/De +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cs,O,S} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Cd/De2_Cd/De2 +1 *1 C 0 {2,D}, {3,S}, {4,S} +2 *2 C 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO,CS} 0 {1,S} +4 {Cd,Ct,Cb,CO,CS} 0 {1,S} +5 {Cd,Ct,Cb,CO,CS} 0 {2,S} +6 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Od_Cd +Union {Od_Cds, Od_Cdd} + +Od_Cds +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} + +Od_Cd/unsub +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} + +Od_Cd/monosub +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {R!H} 0 {2,S} + +Od_Cd/H/Nd +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cs,O,S} 0 {2,S} + +Od_Cd/H/Os +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 O 0 {2,S} + +Od_Cd/H/De +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} + +Od_Cd/H/Cb +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 Cb 0 {2,S} + +Od_Cd/disub +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {R!H} 0 {2,S} +4 {R!H} 0 {2,S} + +Od_Cd/Nd2 +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O,S} 0 {2,S} +4 {Cs,O,S} 0 {2,S} + +Od_Cd/Nd/De +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O,S} 0 {2,S} +4 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Od_Cd/De2 +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO,CS} 0 {2,S} +4 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Od_Cdd +1 *1 Od 0 {2,D} +2 *2 Cd 0 {1,D} {3,D} +3 R 0 {2,D} + +Sd_Cd +Union {Sd_Cds, Sd_Cdd} + +Sd_Cds +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} + +Sd_Cd/unsub +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} + +Sd_Cd/monosub +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {R!H} 0 {2,S} + +Sd_Cd/H/Nd +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cs,O,S} 0 {2,S} + +Sd_Cd/H/De +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Sd_Cd/disub +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {R!H} 0 {2,S} +4 {R!H} 0 {2,S} + +Sd_Cd/Nd2 +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O,S} 0 {2,S} +4 {Cs,O,S} 0 {2,S} + +Sd_Cd/Nd/De +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O,S} 0 {2,S} +4 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Sd_Cd/De2 +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO,CS} 0 {2,S} +4 {Cd,Ct,Cb,CO,CS} 0 {2,S} + +Sd_Cdd +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,D} +3 R 0 {2,D} + + +R_SR +Union {H_SR,R_SH} + +H_SR +1 *3 H 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 R 0 {2,S} + +H_SH +1 *3 H 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 H 0 {2,S} + +H_SCs +1 *3 H 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 Cs 0 {2,S} + +H_SCs(HHH) +1 *3 H 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +H_SCs(CsHH) +1 *3 H 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +H_SCs(CsCsH) +1 *3 H 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +H_SCs(CsCsCs) +1 *3 H 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +H_SCd +1 *3 H 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 Cd 0 {2,S} + +R_SH +1 *3 {R!H} 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 H 0 {2,S} + +Cs_SH +1 *3 Cs 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 H 0 {2,S} + +Cd_SH +1 *3 Cd 0 {2,S} +2 *4 Ss 0 {1,S} {3,S} +3 H 0 {2,S} + diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/rateLibrary.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/rateLibrary.txt new file mode 100644 index 0000000000..0b338003a7 --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/rateLibrary.txt @@ -0,0 +1,28 @@ +// rate library for f13: 1,3 insertion for RSR + + + +// JS, define key word for format of the rate: either Arrhenius or Arrhenius_EP +Arrhenius_EP + +//No. doublebond R_SR Temp. A N a E0 DA Dn Da DE0 Rank Comments +// (K) (cm3/mol/s) (kcal/mol) +100. doublebond R_SR 300-1500 1E+02 3 0 50 0 0 0 0 0 Default +101. Od_Cd/unsub H_SH 300-1500 5.02E+01 3.01 0 38.7 0 0 0 0 5 CBS-QB3 calculations from CAC +102. Od_Cd/H/Nd H_SH 300-1500 6.13E+01 2.77 0 36.30 0 0 0 0 5 CBS-QB3 calculations from CAC, energy from F12 +103. Cd/unsub_Cd/unsub H_SH 300-1500 3.48E+01 3.35 0 49.6 0 0 0 0 5 CBS-QB3 by CAC +104. Cd/H2_Cd/H/Nd H_SH 300-1500 5.79E+00 3.42 0 51.3 0 0 0 0 5 CBS-QB3 by CAC +//105 should be checked +105. Cd/H/Nd_Cd/H2 H_SH 300-1500 2.51E+01 3.02 0 47.34 0 0 0 0 3 CBS-QB3 by CAC +106. Cd/H/Nd_Cd/H2 H_SCs 300-1500 1.78E+00 3.20 0 43.4 0 0 0 0 5 CBS-QB3 by CAC +107. Od_Cd/H/Cb H_SH 300-1500 1.08E+02 2.74 0 35.36 0 0 0 0 5 CBS-QB3 by CAC +108. Cd/unsub_Cd/unsub H_SH 300-1500 4.44E-01 3.55 0 44.5 0 0 0 0 2 CBS-QB3 by AGV +109. Cd/H2_Cd/H/Nd H_SH 300-1500 4.71E+01 3.02 0 42.0 0 0 0 0 2 CBS-QB3 by AGV +110. Cd/H2_Cd/Cs2 H_SH 300-1500 4.67E+01 3.02 0 42.0 0 0 0 0 2 CBS-QB3 by AGV +111. Cd/unsub_Cd/unsub H_SCs(HHH) 300-1500 3.60E-01 3.64 0 41.3 0 0 0 0 2 CBS-QB3 by AGV +112. Cd/H2_Cd/H/Nd H_SCs(HHH) 300-1500 2.50E+00 3.33 0 40.4 0 0 0 0 2 CBS-QB3 by AGV +113. Cd/H2_Cd/Cs2 H_SCs(HHH) 300-1500 3.40E+01 3.07 0 39.9 0 0 0 0 2 CBS-QB3 by AGV +114. Cd/unsub_Cd/unsub H_SCs(CsHH) 300-1500 2.61E-01 3.67 0 41.3 0 0 0 0 2 CBS-QB3 by AGV +113. Cd/H2_Cd/Cs2 H_SCs(CsCsCs) 300-1500 1.24E+00 3.33 0 40.4 0 0 0 0 2 CBS-QB3 by AGV +114. Od_Cd/H/Os H_SH 300-1500 7.78E+00 2.97 0 39.9 0 0 0 0 4 CBS-QB3 by CAC HO +115. Cd/H/Nd_Cd/H/Os H_SH 300-1500 2.17E+04 2.90 0 42.0 0 0 0 0 3 CBS-QB3 by CAC, 1dhr diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/reactionAdjList.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/reactionAdjList.txt new file mode 100644 index 0000000000..aebfdbac9b --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/reactionAdjList.txt @@ -0,0 +1,21 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList for 1,3_Insertion_RSR // +// // +// Jing Song, Jan 29, 2003 // +// // +////////////////////////////////////////////////////// + + +// f11 1,3_insertion_RSR + +doublebond + R_SR -> R_singlebond_SR + +forward +reverse(f14): 1,2_Elimination_RSR + +Actions 1 +(1) BREAK_BOND {*3,S,*4} +(2) CHANGE_BOND {*1,-1,*2} +(3) FORM_BOND {*1,S,*3} +(4) FORM_BOND {*2,S,*4} \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/tree.txt b/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/tree.txt new file mode 100644 index 0000000000..a4b3ffa901 --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,3_Insertion_RSR/tree.txt @@ -0,0 +1,103 @@ +// tree for doublebond+RSR + +L1: doublebond + L2: Cd_Cdd + L3: cco_2H + L3: cco_HNd + L3: cco_HDe + L3: cco_Nd2 + L3: cco_NdDe + L3: cco_De2 + + L2: Cdd_Cd + L3: Cdd_Cd_2H + L3: Cdd_Cd_HNd + L3: Cdd_Cd_HDe + L3: Cdd_Cd_Nd2 + L3: Cdd_Cd_NdDe + L3: Cdd_Cd_De2 + + L2: Cd_Cd + L3: Cd/unsub_Cd/unsub + L3: Cd/unsub_Cd/monosub + L4: Cd/H2_Cd/H/Nd + L4: Cd/H2_Cd/H/De + L3: Cd/monosub_Cd/unsub + L4: Cd/H/Nd_Cd/H2 + L4: Cd/H/De_Cd/H2 + L3: Cd/unsub_Cd/disub + L4: Cd/H2_Cd/Nd2 + L5: Cd/H2_Cd/Cs2 + L4: Cd/H2_Cd/Nd/De + L4: Cd/H2_Cd/De2 + L3: Cd/disub_Cd/unsub + L4: Cd/Nd2_Cd/H2 + L4: Cd/NdDe_Cd/H2 + L4: Cd/De2_Cd/H2 + L3: Cd/monosub_Cd/monosub + L4: Cd/H/Nd_Cd/H/Nd + L5: Cd/H/Nd_Cd/H/Os + L4: Cd/H/Nd_Cd/H/De + L4: Cd/H/De_Cd/H/Nd + L4: Cd/H/De_Cd/H/De + L3: Cd/monosub_Cd/disub + L4: Cd/H/Nd_Cd/Nd2 + L4: Cd/H/Nd_Cd/Nd/De + L4: Cd/H/Nd_Cd/De2 + L4: Cd/H/De_Cd/Nd2 + L4: Cd/H/De_Cd/Nd/De + L4: Cd/H/De_Cd/De2 + L3: Cd/disub_Cd/monosub + L4: Cd/Nd2_Cd/H/Nd + L4: Cd/Nd2_Cd/H/De + L4: Cd/De2_Cd/H/Nd + L4: Cd/De2_Cd/H/De + L4: Cd/Nd/De_Cd/H/Nd + L4: Cd/Nd/De_Cd/H/De + L3: Cd/disub_Cd/disub + L4: Cd/Nd2_Cd/Nd2 + L4: Cd/Nd2_Cd/Nd/De + L4: Cd/Nd2_Cd/De2 + L4: Cd/Nd/De_Cd/Nd2 + L4: Cd/Nd/De_Cd/Nd/De + L4: Cd/Nd/De_Cd/De2 + L4: Cd/De2_Cd/Nd2 + L4: Cd/De2_Cd/Nd/De + L4: Cd/De2_Cd/De2 + L2: Od_Cd + L3: Od_Cds + L4: Od_Cd/unsub + L4: Od_Cd/monosub + L5: Od_Cd/H/Nd + L6: Od_Cd/H/Os + L5: Od_Cd/H/De + L6: Od_Cd/H/Cb + L4: Od_Cd/disub + L5: Od_Cd/Nd2 + L5: Od_Cd/Nd/De + L5: Od_Cd/De2 + L3: Od_Cdd + L2: Sd_Cd + L3: Sd_Cds + L4: Sd_Cd/unsub + L4: Sd_Cd/monosub + L5: Sd_Cd/H/Nd + L5: Sd_Cd/H/De + L4: Sd_Cd/disub + L5: Sd_Cd/Nd2 + L5: Sd_Cd/Nd/De + L5: Sd_Cd/De2 + L3: Sd_Cdd + +L1: R_SR + L2: H_SR + L3: H_SH + L3: H_SCs + L4: H_SCs(HHH) + L4: H_SCs(CsHH) + L4: H_SCs(CsCsH) + L4: H_SCs(CsCsCs) + L3: H_SCd + L2: R_SH + L3: Cs_SH + L3: Cd_SH diff --git a/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/dictionary.txt b/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/dictionary.txt new file mode 100644 index 0000000000..a8bbb04551 --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/dictionary.txt @@ -0,0 +1,31 @@ + +RJJ +Union { R5JJ, R6JJ, R7JJ } + + +R5JJ +1 *1 R 1 {2,{S,D}} {5,S} +2 *2 R 0 {1,{S,D}} {3,S} +3 *3 R 0 {2,S} {4,{S,D}} +4 *4 R 1 {3,{S,D}} {5,S} +5 R 0 {1,S} {4,S} + +R6JJ +1 *1 R 1 {2,{S,D}} {5,S} +2 *2 R 0 {1,{S,D}} {3,S} +3 *3 R 0 {2,S} {4,{S,D}} +4 *4 R 1 {3,{S,D}} {6,S} +5 R 0 {1,S} {6,S} +6 R 0 {5,S} {4,S} + +R7JJ +1 *1 R 1 {2,{S,D}} {5,S} +2 *2 R 0 {1,{S,D}} {3,S} +3 *3 R 0 {2,S} {4,{S,D}} +4 *4 R 1 {3,{S,D}} {7,S} +5 R 0 {1,S} {6,S} +6 R 0 {5,S} {7,S} +7 R 0 {6,S} {4,S} + + + diff --git a/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/forbiddenGroups.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/rateLibrary.txt b/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/rateLibrary.txt new file mode 100644 index 0000000000..799491ff73 --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/rateLibrary.txt @@ -0,0 +1,9 @@ + +Arrhenius_EP + +//No. RJJ Temp. A n a E0 DA Dn Da DE0 Rank Comments + +1 RJJ 300-1500 1.0E+13 0 0 0 0 0 0 0 5 AG Vandeputte estimate (should be fast) + + + diff --git a/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/reactionAdjList.txt b/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/reactionAdjList.txt new file mode 100644 index 0000000000..21c7317cf7 --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/reactionAdjList.txt @@ -0,0 +1,22 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Aaron Vandeputte 2013 // +// // +////////////////////////////////////////////////////// + + +// f34 Biradicals in 1 4 position leading to bond scission ~ beta-scission +RJJ -> diene + +forward +reverse: none + +Actions 1 +(1) BREAK_BOND {*2,S,*3} +(2) LOSE_RADICAL {*1,1} +(3) LOSE_RADICAL {*4,1} +(4) CHANGE_BOND {*1,1,*2} +(5) CHANGE_BOND {*3,1,*4} + diff --git a/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/tree.txt b/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/tree.txt new file mode 100644 index 0000000000..a26ed4f712 --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,4_Cyclic_birad_scission/tree.txt @@ -0,0 +1,5 @@ + +L1: RJJ + L2: R5JJ + L2: R6JJ + L2: R7JJ diff --git a/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/dictionary.txt b/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/dictionary.txt new file mode 100644 index 0000000000..da27cc8424 --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/dictionary.txt @@ -0,0 +1,8 @@ + +RJJ +1 *1 R 1 {2,{S,D}} +2 *2 R 0 {1,{S,D}} {3,S} +3 *3 R 0 {2,S} {4,{S,D}} +4 *4 R 1 {3,{S,D}} + + diff --git a/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/forbiddenGroups.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/rateLibrary.txt b/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/rateLibrary.txt new file mode 100644 index 0000000000..4c83d085e9 --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/rateLibrary.txt @@ -0,0 +1,9 @@ + +Arrhenius_EP + +//No. RJJ Temp. A n a E0 DA Dn Da DE0 Rank Comments + +1 RJJ 300-1500 5.0E+12 0 0 0 0 0 0 0 5 AG Vandeputte estimate (should be fast) + + + diff --git a/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/reactionAdjList.txt b/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/reactionAdjList.txt new file mode 100644 index 0000000000..1c06a63c6a --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/reactionAdjList.txt @@ -0,0 +1,24 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Aaron Vandeputte 2013 // +// // +////////////////////////////////////////////////////// + + +// f35 Biradicals in 1 4 position leading to bond scission ~ beta-scission +// Birad2 => 2 indicates I form two products +// eg CH2CH2CH2CH2 => 2 CH2CH2 +RJJ -> ene1 + ene2 + +forward +reverse: none + +Actions 1 +(1) LOSE_RADICAL {*1,1} +(2) LOSE_RADICAL {*4,1} +(3) CHANGE_BOND {*1,1,*2} +(4) CHANGE_BOND {*3,1,*4} +(5) BREAK_BOND {*2,S,*3} + diff --git a/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/tree.txt b/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/tree.txt new file mode 100644 index 0000000000..32a7faeece --- /dev/null +++ b/output/RMG_database/kinetics_groups/1,4_Linear_birad_scission/tree.txt @@ -0,0 +1,6 @@ + +L1: RJJ + + + + diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/comments.rst b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/comments.rst index 8b5f42cdbc..e69de29bb2 100644 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/comments.rst +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/comments.rst @@ -1,10 +0,0 @@ -------- -General -------- - - ------- -588 ------- - - diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/dictionary.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/dictionary.txt index 985fc3ccdb..89b86ce962 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/dictionary.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/dictionary.txt @@ -1,169 +1,145 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 2+2_cycloaddition_CCO dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//f17_2cycloaddition to ketenyl bond + +CCO +1 *1 Cd 0 {2,D} +2 *2 Cdd 0 {1,D} {3,D} +3 Od 0 {2,D} CCO_2H -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Od 0 {2,D} CCO_HNd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 Od 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 Od 0 {2,D} CCO_HDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} CCO_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 Od 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 Od 0 {2,D} CCO_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} CCO_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} {5,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} + +doublebond +Union {mb_CCO, mb_COC} mb_CCO -1 *3 Cd 0 {2,D} -2 *4 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} +1 *3 Cd 0 {2,D} +2 *4 Cdd 0 {1,D} {3,D} +3 Od 0 {2,D} mb_CCO_2H -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Od 0 {2,D} mb_CCO_HNd -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 Od 0 {2,D} mb_CCO_HDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} mb_CCO_Nd2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D}, {5,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 Od 0 {2,D} mb_CCO_NdDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D}, {5,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} mb_CCO_De2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D} {5,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} mb_COC -1 *3 Cdd 0 {2,D} {3,D} -2 *4 Cd 0 {1,D} -3 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {3,D} +2 *4 Cd 0 {1,D} +3 Od 0 {1,D} mb_COC_2H -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +5 Od 0 {1,D} mb_COC_HNd -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cs,O} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cs,O} 0 {2,S} +5 Od 0 {1,D} mb_COC_HDe -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Od 0 {1,D} mb_COC_Nd2 -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cs,O} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cs,O} 0 {2,S} +5 Od 0 {1,D} mb_COC_NdDe -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Od 0 {1,D} mb_COC_De2 -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 {Cd,Ct,Cb,CO} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 Od 0 {1,D} - -CCO -1 *1 Cd 0 {2,D} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} - -four_ring1 -1 *2 {CO,Cd} 0 {2,S} {3,S} {5,D} -2 *4 {CO,Cd} 0 {1,S} {4,S} {6,D} -3 *1 Cs 0 {1,S} {4,S} -4 *3 Cs 0 {2,S} {3,S} -5 Od 0 {1,D} -6 Od 0 {2,D} - -doublebond -Union {mb_CCO, mb_COC} - -four_ring2 -1 *2 {CO,Cd} 0 {3,S} {4,S} {5,D} -2 *3 {CO,Cd} 0 {3,S} {4,S} {6,D} -3 *1 Cs 0 {1,S} {2,S} -4 *4 Cs 0 {1,S} {2,S} -5 Od 0 {1,D} -6 Od 0 {2,D} - -four_ring -Union {four_ring1, four_ring2} - +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Od 0 {1,D} diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/rateLibrary.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/rateLibrary.txt index fac0218ad3..dc1ad8c724 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/rateLibrary.txt @@ -1,4 +1,14 @@ -// The format for the data in this rate library +// rate library for f17c: 2+2-cycloaddition_CCO + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -588 CCO doublebond 300-1500 6.92e+10 0.00 0.00 43.72 0 0 0 0 0 Quick et al. [107] +//f15c_2+2-cycloaddition_CCO +// from rate_library_4.txt, Cath, 03/07/28 + +// Catherina Wijaya thesis, pg 131 + +// [107] Quick, L. M. Int. J. Chem. Kinet. 1972, 4, 61. + +//No. CCO doublebond Temp. A n a E0 DA Dn Da DE0 Rank Comments +588. CCO doublebond 300-1500 6.92E+10 0 0 43.72 0 0 0 0 0 Quick et al. [107] diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/reactionAdjList.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/reactionAdjList.txt index 7cb68aee05..c1d837b05f 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/reactionAdjList.txt @@ -1,11 +1,23 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 31, 2003 // +// // +////////////////////////////////////////////////////// + + +// f17c 2+2-cycloaddition_CCO + CCO + doublebond -> four_ring forward -reverse: 2+2_cycloaddition_CCO_reverse +reverse(f18): Four_Ring_Cleavage_CCO Actions 1 -(1) CHANGE_BOND {*1,-1,*2} -(2) CHANGE_BOND {*3,-1,*4} -(3) FORM_BOND {*1,S,*3} -(4) FORM_BOND {*2,S,*4} +(1) CHANGE_BOND {*1,-1,*2} +(2) CHANGE_BOND {*3,-1,*4} +(3) FORM_BOND {*1,S,*3} +(4) FORM_BOND {*2,S,*4} + diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/tree.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/tree.txt index 5a96a320c7..1e2f6c6a47 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/tree.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CCO/tree.txt @@ -1,28 +1,27 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 2+2_cycloaddition_CCO tree -// -//////////////////////////////////////////////////////////////////////////////// +//f17_2cycloaddition to ketenyl bond L1: CCO - L2: CCO_2H - L2: CCO_HNd - L2: CCO_HDe - L2: CCO_Nd2 - L2: CCO_NdDe - L2: CCO_De2 + L2: CCO_2H + L2: CCO_HNd + L2: CCO_HDe + L2: CCO_Nd2 + L2: CCO_NdDe + L2: CCO_De2 + L1: doublebond - L2: mb_CCO - L3: mb_CCO_2H - L3: mb_CCO_HNd - L3: mb_CCO_HDe - L3: mb_CCO_Nd2 - L3: mb_CCO_NdDe - L3: mb_CCO_De2 - L2: mb_COC - L3: mb_COC_2H - L3: mb_COC_HNd - L3: mb_COC_HDe - L3: mb_COC_Nd2 - L3: mb_COC_NdDe - L3: mb_COC_De2 + L2: mb_CCO + L3: mb_CCO_2H + L3: mb_CCO_HNd + L3: mb_CCO_HDe + L3: mb_CCO_Nd2 + L3: mb_CCO_NdDe + L3: mb_CCO_De2 + L2: mb_COC + L3: mb_COC_2H + L3: mb_COC_HNd + L3: mb_COC_HDe + L3: mb_COC_Nd2 + L3: mb_COC_NdDe + L3: mb_COC_De2 + + diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/comments.rst b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/comments.rst index 256270b06a..d5be512c26 100644 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/comments.rst +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/comments.rst @@ -1,41 +1,35 @@ -------- -General -------- -General comments go at the top of the file, - -or in a section(s) titled 'General' - -.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') - ------- -587 ------- - - ------- -588 ------- -MRH CBS-QB3 calculations for the reverse of the reaction sequence *CH2-cycle(CH-CH2-O-O) => *CH2-O-O-CH=CH2 ==> CH2O + CH2CHO - -Previous RMG estimate for this reaction was an "Average of average" estimate, in addition to RMG needing -to increase the estimated Ea by ~20 kcal/mol because the barrier was not greater than the endothermicity. -This reaction was of interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => CH2O+CH2CHO. -The high-p limit kinetics were necessary to estimate a k(T,P) for this PES. - -The kinetics correspond to the reaction CH2O+CH2CHO => *CH2-cycle(CH-CH2-O-O) - -Reactant: 0 hindered rotors -TS: 0 hindered rotors were considered (the only low-frequency torisonal mode corresponded to - a hindered rotation within the cycle; MRH did not think treating this as a 1-d separable - hindered rotor was accurate) -Product: 1 hindered rotor was considered (the *CH2 torsion) - -All external symmetry numbers were set equal to one, except for CH2O which was set to two. -MRH could not find a stable geometry for *CH2-O-O-CH=CH2 at the B3LYP/6-31G(d) level (the method/basis -used in the CBS-QB3 method), it would always optimize to CH2O + CH2CHO. Furthermore, MRH did not run an -IRC for the TS, to confirm the TS would fall apart to CH2O + CH2CHO (instead of CH2-OO-CH=CH2), hence the lowest -ranking of "5" assigned to this rate coefficient. - -The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: -k(T) = 2.319e-01 * (T/1K)^3.416 * exp(-77.107 kcal/mol / RT) cm3/mol/s. - +General comments go at the top of the file, + +------- +General +------- +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') + +--- +588 +--- +MRH CBS-QB3 calculations for the reverse of the reaction sequence *CH2-cycle(CH-CH2-O-O) => *CH2-O-O-CH=CH2 ==> CH2O + CH2CHO + +Previous RMG estimate for this reaction was an "Average of average" estimate, in addition to RMG needing +to increase the estimated Ea by ~20 kcal/mol because the barrier was not greater than the endothermicity. +This reaction was of interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => CH2O+CH2CHO. +The high-p limit kinetics were necessary to estimate a k(T,P) for this PES. + +The kinetics correspond to the reaction CH2O+CH2CHO => *CH2-cycle(CH-CH2-O-O) + +Reactant: 0 hindered rotors +TS: 0 hindered rotors were considered (the only low-frequency torisonal mode corresponded to + a hindered rotation within the cycle; MRH did not think treating this as a 1-d separable + hindered rotor was accurate) +Product: 1 hindered rotor was considered (the *CH2 torsion) + +All external symmetry numbers were set equal to one, except for CH2O which was set to two. +MRH could not find a stable geometry for *CH2-O-O-CH=CH2 at the B3LYP/6-31G(d) level (the method/basis +used in the CBS-QB3 method), it would always optimize to CH2O + CH2CHO. Furthermore, MRH did not run an +IRC for the TS, to confirm the TS would fall apart to CH2O + CH2CHO (instead of CH2-OO-CH=CH2), hence the lowest +ranking of "5" assigned to this rate coefficient. + +The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 2.319e-01 * (T/1K)^3.416 * exp(-77.107 kcal/mol / RT) cm3/mol/s. diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/dictionary.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/dictionary.txt index db0aef420e..b82a8516f2 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/dictionary.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/dictionary.txt @@ -1,260 +1,226 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 2+2_cycloaddition_CO dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//f17_2cycloaddition to carbonyl bond + +CO +1 *1 CO 0 {2,D} +2 *2 Od 0 {1,D} CO_2H -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} CO_HNd -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} CO_HDe -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} CO_Nd2 -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} CO_NdDe -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} CO_De2 -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 CO 0 {2,D} {3,S} {4,S} +2 *2 Od 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} CH2CHO -1 *1 C 0 {2,D} {3,S} {4,S} -2 *2 O 0 {1,D} -3 H 0 {1,S} -4 C 1 {1,S} {5,S} {6,S} -5 H 0 {4,S} -6 H 0 {4,S} +1 *1 C 0 {2,D} {3,S} {4,S} +2 *2 O 0 {1,D} +3 H 0 {1,S} +4 C 1 {1,S} {5,S} {6,S} +5 H 0 {4,S} +6 H 0 {4,S} + +doublebond +Union {mb_CO, mb_OC, mb_CCO, mb_COC} mb_CO -1 *3 CO 0 {2,D} -2 *4 Od 0 {1,D} +1 *3 CO 0 {2,D} +2 *4 Od 0 {1,D} mb_CO_2H -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} mb_CO_HNd -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} mb_CO_HDe -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_CO_Nd2 -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} mb_CO_NdDe -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_CO_De2 -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_OC -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} mb_OC_2H -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} mb_OC_HNd -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cs,O} 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cs,O} 0 {2,S} mb_OC_HDe -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} mb_OC_Nd2 -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cs,O} 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cs,O} 0 {2,S} mb_OC_NdDe -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} mb_OC_De2 -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 {Cd,Ct,Cb,CO} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} mb_CCO -1 *3 Cd 0 {2,D} -2 *4 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} +1 *3 Cd 0 {2,D} +2 *4 Cdd 0 {1,D} {3,D} +3 Od 0 {2,D} mb_CCO_2H -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Od 0 {2,D} mb_CCO_HNd -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 Od 0 {2,D} mb_CCO_HDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} mb_CCO_Nd2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D}, {5,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 Od 0 {2,D} mb_CCO_NdDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D}, {5,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} mb_CCO_De2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D} {5,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} mb_COC -1 *3 Cdd 0 {2,D} {3,D} -2 *4 Cd 0 {1,D} -3 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {3,D} +2 *4 Cd 0 {1,D} +3 Od 0 {1,D} mb_COC_2H -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +5 Od 0 {1,D} mb_COC_HNd -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cs,O} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cs,O} 0 {2,S} +5 Od 0 {1,D} mb_COC_HDe -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Od 0 {1,D} mb_COC_Nd2 -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cs,O} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cs,O} 0 {2,S} +5 Od 0 {1,D} mb_COC_NdDe -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Od 0 {1,D} mb_COC_De2 -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 {Cd,Ct,Cb,CO} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 Od 0 {1,D} - -four_ring -Union {four_ring1, four_ring2, four_ring3, four_ring4} - -four_ring1 -1 *1 Cs 0 {2,S} {3,S} -2 *2 Os 0 {1,S} {4,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Os 0 {2,S} {3,S} - -four_ring3 -1 *4 {CO,Cd} 0 {2,S} {3,S} {5,D} -2 *2 Os 0 {1,S} {4,S} -3 *3 Cs 0 {1,S} {4,S} -4 *1 Cs 0 {2,S} {3,S} -5 Od 0 {1,D} - -doublebond -Union {mb_CO, mb_OC, mb_CCO, mb_COC} - -CO -1 *1 CO 0 {2,D} -2 *2 Od 0 {1,D} - -four_ring2 -1 *1 Cs 0 {2,S} {3,S} -2 *2 Os 0 {1,S} {4,S} -3 *3 Os 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} - -four_ring4 -1 *3 {CO,Cd} 0 {2,S} {3,S} {5,D} -2 *1 Cs 0 {1,S} {4,S} -3 *4 Cs 0 {1,S} {4,S} -4 *2 Os 0 {2,S} {3,S} -5 Od 0 {1,D} - +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Od 0 {1,D} diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/rateLibrary.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/rateLibrary.txt index bbccdcc3bf..7ca3f93eec 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/rateLibrary.txt @@ -1,5 +1,11 @@ -// The format for the data in this rate library +// rate library for f17b: 2+2-cycloaddition_CO + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -587 CO doublebond 300-1500 6.92e+10 0.00 0.00 43.72 0 0 0 0 0 -588 CH2CHO mb_CO_2H 600-2000 2.32e-01 3.42 0.00 77.11 *5 0 0 2 5 MRH CBS-QB3 calculations with 1d h.r. corrections +//f15b_2+2-cycloaddition_CO +// from rate_library_4.txt, Cath, 03/07/28 + +//No. CO doublebond Temp. A N a E0 DA Dn Da DE0 Rank Comments +587. CO doublebond 300-1500 6.92E+10 0 0 43.72 0 0 0 0 0 +588 CH2CHO mb_CO_2H 600-2000 2.319E-01 3.416 0 77.107 *5 0 0 2 5 MRH CBS-QB3 calculations with 1d h.r. corrections diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/reactionAdjList.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/reactionAdjList.txt index 24a5725e2a..4e32ff8bb5 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/reactionAdjList.txt @@ -1,11 +1,23 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 31, 2003 // +// // +////////////////////////////////////////////////////// + + +// f17b 2+2-cycloaddition_CO + CO + doublebond -> four_ring forward -reverse: 2+2_cycloaddition_CO_reverse +reverse(f18): Four_Ring_Cleavage_CO Actions 1 -(1) CHANGE_BOND {*1,-1,*2} -(2) CHANGE_BOND {*3,-1,*4} -(3) FORM_BOND {*1,S,*3} -(4) FORM_BOND {*2,S,*4} +(1) CHANGE_BOND {*1,-1,*2} +(2) CHANGE_BOND {*3,-1,*4} +(3) FORM_BOND {*1,S,*3} +(4) FORM_BOND {*2,S,*4} + diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/tree.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/tree.txt index 8352d55d34..874530f01c 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/tree.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_CO/tree.txt @@ -1,43 +1,42 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 2+2_cycloaddition_CO tree -// -//////////////////////////////////////////////////////////////////////////////// +//f17_2cycloaddition to carbonyl bond L1: CO - L2: CO_2H - L2: CO_HNd - L2: CO_HDe - L2: CO_Nd2 - L2: CO_NdDe - L2: CO_De2 - L2: CH2CHO + L2: CO_2H + L2: CO_HNd + L2: CO_HDe + L2: CO_Nd2 + L2: CO_NdDe + L2: CO_De2 + L2: CH2CHO + L1: doublebond - L2: mb_CO - L3: mb_CO_2H - L3: mb_CO_HNd - L3: mb_CO_HDe - L3: mb_CO_Nd2 - L3: mb_CO_NdDe - L3: mb_CO_De2 - L2: mb_OC - L3: mb_OC_2H - L3: mb_OC_HNd - L3: mb_OC_HDe - L3: mb_OC_Nd2 - L3: mb_OC_NdDe - L3: mb_OC_De2 - L2: mb_CCO - L3: mb_CCO_2H - L3: mb_CCO_HNd - L3: mb_CCO_HDe - L3: mb_CCO_Nd2 - L3: mb_CCO_NdDe - L3: mb_CCO_De2 - L2: mb_COC - L3: mb_COC_2H - L3: mb_COC_HNd - L3: mb_COC_HDe - L3: mb_COC_Nd2 - L3: mb_COC_NdDe - L3: mb_COC_De2 + L2: mb_CO + L3: mb_CO_2H + L3: mb_CO_HNd + L3: mb_CO_HDe + L3: mb_CO_Nd2 + L3: mb_CO_NdDe + L3: mb_CO_De2 + L2: mb_OC + L3: mb_OC_2H + L3: mb_OC_HNd + L3: mb_OC_HDe + L3: mb_OC_Nd2 + L3: mb_OC_NdDe + L3: mb_OC_De2 + L2: mb_CCO + L3: mb_CCO_2H + L3: mb_CCO_HNd + L3: mb_CCO_HDe + L3: mb_CCO_Nd2 + L3: mb_CCO_NdDe + L3: mb_CCO_De2 + L2: mb_COC + L3: mb_COC_2H + L3: mb_COC_HNd + L3: mb_COC_HDe + L3: mb_COC_Nd2 + L3: mb_COC_NdDe + L3: mb_COC_De2 + + diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/comments.rst b/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/comments.rst index 66cfc5729c..598606ac45 100644 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/comments.rst +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/comments.rst @@ -1,18 +1,8 @@ -------- -General -------- - - ------- -586 ------- -[107] Quick, L. M. *Int. J. Chem. Kinet.* 1972, 4, 61. - -C2H4 + C2H4 --> cyclobutane, absolute value measured directly using thermal excitation technique -and mass spectrometry. Pressure 0.40 - 1.73 bar. - ------- -6000 ------- - - + +--- +586 +--- +[107] Quick, L. M. *Int. J. Chem. Kinet.* 1972, 4, 61. + +C2H4 + C2H4 --> cyclobutane, absolute value measured directly using thermal excitation technique +and mass spectrometry. Pressure 0.40 - 1.73 bar. diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/dictionary.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/dictionary.txt index e5c4510483..76c97a0048 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/dictionary.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/dictionary.txt @@ -1,1118 +1,847 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 2+2_cycloaddition_Cd dictionary -// -//////////////////////////////////////////////////////////////////////////////// +// f17_2cycloaddition +// Jing remember about the combinations we talked about +// are available. + +db +Union {db_2H,db_HNd,db_HDe,db_Nd2,db_NdDe,db_De2} db_2H -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} db_2H_2H -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} db_2H_monosub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} db_2H_HNd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} db_2H_HDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_2H_disub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} db_2H_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} db_2H_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_2H_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_HNd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {R!H} 0 {2,S} db_HNd_monosub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} db_HNd_HNd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} db_HNd_HDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_HNd_disub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} db_HNd_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} db_HNd_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_HNd_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_HDe -Union {db_HDe_HDe, db_HDe_disub} +Union {db_HDe_HDe,db_HDe_disub} db_HDe_HDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_HDe_disub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} db_HDe_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} db_HDe_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_HDe_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} db_Nd2_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} db_Nd2_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_Nd2_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {R!H} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_NdDe_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_NdDe_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} db_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +doublebond +Union {mb_db,mb_CO,mb_OC,mb_CCO,mb_COC} mb_db -1 *3 Cd 0 {2,D} -2 *4 Cd 0 {1,D} +1 *3 Cd 0 {2,D} +2 *4 Cd 0 {1,D} mb_db_2H -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} mb_db_2H_2H -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} mb_db_2H_monosub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} mb_db_2H_HNd -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_2H_HDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_2H_disub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} mb_db_2H_Nd2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_2H_NdDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_2H_De2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_HNd -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} mb_db_HNd_2H -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} mb_db_HNd_monosub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} mb_db_HNd_HNd -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_HNd_HDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_HNd_disub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} mb_db_HNd_Nd2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_HNd_NdDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_HNd_De2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_HDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_db_HDe_2H -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} mb_db_HDe_monosub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} mb_db_HDe_HNd -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_HDe_HDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_HDe_disub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} mb_db_HDe_Nd2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_HDe_NdDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_HDe_De2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_Nd2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} mb_db_Nd2_2H -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} mb_db_Nd2_monosub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} mb_db_Nd2_HNd -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} - -mb_db_Nd2_HDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} + +mb_db_Nd2_HDe +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_Nd2_disub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} mb_db_Nd2_Nd2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_Nd2_NdDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_Nd2_De2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_NdDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_db_NdDe_2H -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} mb_db_NdDe_monosub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} mb_db_NdDe_HNd -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_NdDe_HDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_NdDe_disub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} mb_db_NdDe_Nd2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_NdDe_NdDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_NdDe_De2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_De2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_db_De2_2H -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} mb_db_De2_monosub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} mb_db_De2_HNd -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_De2_HDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_De2_disub -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} mb_db_De2_Nd2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} mb_db_De2_NdDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_db_De2_De2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cd 0 {1,D} {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} mb_CO -1 *3 CO 0 {2,D} -2 *4 Od 0 {1,D} +1 *3 CO 0 {2,D} +2 *4 Od 0 {1,D} mb_CO_2H -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} mb_CO_HNd -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} mb_CO_HDe -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_CO_Nd2 -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} mb_CO_NdDe -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_CO_De2 -1 *3 CO 0 {2,D} {3,S} {4,S} -2 *4 Od 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 CO 0 {2,D} {3,S} {4,S} +2 *4 Od 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} mb_OC -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} mb_OC_2H -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} mb_OC_HNd -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cs,O} 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cs,O} 0 {2,S} mb_OC_HDe -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} mb_OC_Nd2 -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cs,O} 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cs,O} 0 {2,S} mb_OC_NdDe -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} mb_OC_De2 -1 *3 Od 0 {2,D} -2 *4 CO 0 {1,D} {3,S} {4,S} -3 {Cd,Ct,Cb,CO} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *3 Od 0 {2,D} +2 *4 CO 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} mb_CCO -1 *3 Cd 0 {2,D} -2 *4 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} +1 *3 Cd 0 {2,D} +2 *4 Cdd 0 {1,D} {3,D} +3 Od 0 {2,D} mb_CCO_2H -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Od 0 {2,D} mb_CCO_HNd -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 Od 0 {2,D} mb_CCO_HDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D} {5,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} mb_CCO_Nd2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D}, {5,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 Od 0 {2,D} mb_CCO_NdDe -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D}, {5,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} mb_CCO_De2 -1 *3 Cd 0 {2,D} {3,S} {4,S} -2 *4 Cdd 0 {1,D} {5,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} +1 *3 Cd 0 {2,D} {3,S} {4,S} +2 *4 Cdd 0 {1,D} {5,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} mb_COC -1 *3 Cdd 0 {2,D} {3,D} -2 *4 Cd 0 {1,D} -3 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {3,D} +2 *4 Cd 0 {1,D} +3 Od 0 {1,D} mb_COC_2H -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} +5 Od 0 {1,D} mb_COC_HNd -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cs,O} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cs,O} 0 {2,S} +5 Od 0 {1,D} mb_COC_HDe -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Od 0 {1,D} mb_COC_Nd2 -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cs,O} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cs,O} 0 {2,S} +5 Od 0 {1,D} mb_COC_NdDe -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 Od 0 {1,D} +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Od 0 {1,D} mb_COC_De2 -1 *3 Cdd 0 {2,D} {5,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 {Cd,Ct,Cb,CO} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 Od 0 {1,D} - -four_ring10 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Os 0 {2,S} {3,S} -5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 H 0 {2,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} - -four_ring12 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Os 0 {2,S} {3,S} -5 {Cs,O} 0 {1,S} -6 {Cs,O} 0 {1,S} -7 R!H 0 {2,S} -8 R!H 0 {2,S} - -four_ring27 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 {CO,Cd} 0 {1,S} {4,S} {9,D} -4 *4 Cs 0 {2,S} {3,S} -5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 R!H 0 {2,S} -8 R!H 0 {2,S} -9 Od 0 {3,D} - -db -Union {db_2H, db_HNd, db_HDe, db_Nd2, db_NdDe, db_De2} - -four_ring25 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *3 {CO,Cd} 0 {1,S} {4,S} {7,D} -3 *2 Cs 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 Od 0 {2,D} - -four_ring26 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} -3 *3 {CO,Cd} 0 {1,S} {4,S} {8,D} -4 *4 Cs 0 {2,S} {3,S} -5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 R!H 0 {2,S} -8 Od 0 {3,D} - -four_ring22 -1 *2 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *1 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *4 {CO,Cd} 0 {1,S} {4,S} {9,D} -4 *3 Cs 0 {2,S} {3,S} -5 R!H 0 {1,S} -6 R!H 0 {1,S} -7 {Cs,O} 0 {2,S} -8 {Cs,O} 0 {2,S} -9 Od 0 {3,D} - -doublebond -Union {mb_db, mb_CO, mb_OC, mb_CCO, mb_COC} - -four_ring11 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Os 0 {2,S} {3,S} -5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 R!H 0 {2,S} -8 R!H 0 {2,S} - -four_ring13 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Os 0 {2,S} {3,S} -5 {Cs,O} 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 R!H 0 {2,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} - -four_ring15 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} -3 *3 Os 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} - -four_ring14 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Os 0 {2,S} {3,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {2,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} - -four_ring17 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 Os 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} -5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 R!H 0 {2,S} -8 R!H 0 {2,S} - -four_ring16 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} -3 *3 Os 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} -5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 R!H 0 {2,S} - -four_ring19 -1 *1 Cs 0 {2,S} {4,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {3,S} {7,S} -3 *4 {CO,Cd} 0 {2,S} {4,S} {8,D} -4 *3 Cs 0 {1,S} {3,S} -5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 R!H 0 {2,S} -8 Od 0 {3,D} - -four_ring18 -1 *1 Cs 0 {3,S} {4,S} {5,S} {6,S} -2 *4 {CO,Cd} 0 {3,S} {4,S} {7,D} -3 *2 Cs 0 {1,S} {2,S} -4 *3 Cs 0 {1,S} {2,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 Od 0 {2,D} - -four_ring6 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} -5 {Cs,O} 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 R!H 0 {2,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} - -four_ring20 -1 *2 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *1 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *4 {CO,Cd} 0 {1,S} {4,S} {9,D} -4 *3 Cs 0 {2,S} {3,S} -5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 H 0 {2,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} -9 Od 0 {3,D} - -four_ring24 -1 *2 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *1 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *4 {CO,Cd} 0 {1,S} {4,S} {9,D} -4 *3 Cs 0 {2,S} {3,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {2,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} -9 Od 0 {3,D} - -four_ring21 -1 *2 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *1 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *4 {CO,Cd} 0 {1,S} {4,S} {9,D} -4 *3 Cs 0 {2,S} {3,S} -5 R!H 0 {1,S} -6 R!H 0 {1,S} -7 H 0 {2,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} -9 Od 0 {3,D} - -four_ring23 -1 *2 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *1 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *4 {CO,Cd} 0 {1,S} {4,S} {9,D} -4 *3 Cs 0 {2,S} {3,S} -5 R!H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cs,O} 0 {2,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} -9 Od 0 {3,D} - -four_ring -Union {four_ring1, four_ring2, four_ring3, four_ring4, four_ring5, four_ring6, four_ring7, four_ring8, four_ring9, four_ring10, four_ring11, four_ring12, four_ring13, four_ring14, four_ring15, four_ring16, four_ring17, four_ring18, four_ring19, four_ring20, four_ring21, four_ring22, four_ring23, four_ring24, four_ring25, four_ring26, four_ring27} - -four_ring4 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} -5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 R!H 0 {2,S} -8 R!H 0 {2,S} - -four_ring7 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {2,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} - -four_ring1 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} - -four_ring3 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} -5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 H 0 {2,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} - -four_ring9 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Os 0 {2,S} {3,S} -5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 R!H 0 {2,S} - -four_ring8 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Os 0 {2,S} {3,S} -5 H 0 {1,S} -6 H 0 {1,S} - -four_ring5 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} {8,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} -5 {Cs,O} 0 {1,S} -6 {Cs,O} 0 {1,S} -7 R!H 0 {2,S} -8 R!H 0 {2,S} - -four_ring2 -1 *1 Cs 0 {2,S} {3,S} {5,S} {6,S} -2 *2 Cs 0 {1,S} {4,S} {7,S} -3 *3 Cs 0 {1,S} {4,S} -4 *4 Cs 0 {2,S} {3,S} -5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 R!H 0 {2,S} - +1 *3 Cdd 0 {2,D} {5,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Od 0 {1,D} diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/rateLibrary.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/rateLibrary.txt index 3cd131bf8b..be92e5c72a 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/rateLibrary.txt @@ -1,5 +1,15 @@ -// The format for the data in this rate library +// rate library for f17a: 2+2-cycloaddition_Cd + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -586 db doublebond 723-786 6.92e+10 0.00 0.00 43.72 0 0 0 0 3 Quick et al. [107] -6000 db_2H mb_OC 300-1500 2.33e+06 1.65 0.00 54.15 *5 0 0 0 0 +//f15a_2+2-cycloaddition_Cd +// from rate_library_4.txt, Cath, 03/07/28 + +// Catherina Wijaya thesis, pg 131 + +// [107] Quick, L. M. Int. J. Chem. Kinet. 1972, 4, 61. + +//No. db doublebond Temp. A n a E0 DA Dn Da DE0 Rank Comments +586. db doublebond 723-786 6.92E+10 0 0 43.72 0 0 0 0 3 Quick et al. [107] +6000. db_2H mb_OC 300-1500 2.33E+06 1.65 0 54.15 *5.0 0 0 0 0 diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/reactionAdjList.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/reactionAdjList.txt index f569a0ba46..9fe9750fef 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/reactionAdjList.txt @@ -1,11 +1,23 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 31, 2003 // +// // +////////////////////////////////////////////////////// + + +// f17a 2+2-cycloaddition_Cd + db + doublebond -> four_ring forward -reverse: 2+2_cycloaddition_Cd_reverse +reverse(f18): Four_Ring_Cleavage_Cd Actions 1 -(1) CHANGE_BOND {*1,-1,*2} -(2) CHANGE_BOND {*3,-1,*4} -(3) FORM_BOND {*1,S,*3} -(4) FORM_BOND {*2,S,*4} +(1) CHANGE_BOND {*1,-1,*2} +(2) CHANGE_BOND {*3,-1,*4} +(3) FORM_BOND {*1,S,*3} +(4) FORM_BOND {*2,S,*4} + diff --git a/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/tree.txt b/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/tree.txt index cde9b37bc3..0863758b9b 100755 --- a/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/tree.txt +++ b/output/RMG_database/kinetics_groups/2+2_cycloaddition_Cd/tree.txt @@ -1,122 +1,119 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 2+2_cycloaddition_Cd tree -// -//////////////////////////////////////////////////////////////////////////////// +// f17_2cycloaddition to form tetracyclic compd L1: db - L2: db_2H - L3: db_2H_2H - L3: db_2H_monosub - L4: db_2H_HNd - L4: db_2H_HDe - L3: db_2H_disub - L4: db_2H_Nd2 - L4: db_2H_NdDe - L4: db_2H_De2 - L2: db_HNd - L3: db_HNd_monosub - L4: db_HNd_HNd - L4: db_HNd_HDe - L3: db_HNd_disub - L4: db_HNd_Nd2 - L4: db_HNd_NdDe - L4: db_HNd_De2 - L2: db_HDe - L3: db_HDe_HDe - L3: db_HDe_disub - L4: db_HDe_Nd2 - L4: db_HDe_NdDe - L4: db_HDe_De2 - L2: db_Nd2 - L3: db_Nd2_Nd2 - L3: db_Nd2_NdDe - L3: db_Nd2_De2 - L2: db_NdDe - L3: db_NdDe_NdDe - L3: db_NdDe_De2 - L2: db_De2 + L2: db_2H + L3: db_2H_2H + L3: db_2H_monosub + L4: db_2H_HNd + L4: db_2H_HDe + L3: db_2H_disub + L4: db_2H_Nd2 + L4: db_2H_NdDe + L4: db_2H_De2 + L2: db_HNd + L3: db_HNd_monosub + L4: db_HNd_HNd + L4: db_HNd_HDe + L3: db_HNd_disub + L4: db_HNd_Nd2 + L4: db_HNd_NdDe + L4: db_HNd_De2 + L2: db_HDe + L3: db_HDe_HDe + L3: db_HDe_disub + L4: db_HDe_Nd2 + L4: db_HDe_NdDe + L4: db_HDe_De2 + L2: db_Nd2 + L3: db_Nd2_Nd2 + L3: db_Nd2_NdDe + L3: db_Nd2_De2 + L2: db_NdDe + L3: db_NdDe_NdDe + L3: db_NdDe_De2 + L2: db_De2 + L1: doublebond - L2: mb_db - L3: mb_db_2H - L4: mb_db_2H_2H - L4: mb_db_2H_monosub - L5: mb_db_2H_HNd - L5: mb_db_2H_HDe - L4: mb_db_2H_disub - L5: mb_db_2H_Nd2 - L5: mb_db_2H_NdDe - L5: mb_db_2H_De2 - L3: mb_db_HNd - L4: mb_db_HNd_2H - L4: mb_db_HNd_monosub - L5: mb_db_HNd_HNd - L5: mb_db_HNd_HDe - L4: mb_db_HNd_disub - L5: mb_db_HNd_Nd2 - L5: mb_db_HNd_NdDe - L5: mb_db_HNd_De2 - L3: mb_db_HDe - L4: mb_db_HDe_2H - L4: mb_db_HDe_monosub - L5: mb_db_HDe_HNd - L5: mb_db_HDe_HDe - L4: mb_db_HDe_disub - L5: mb_db_HDe_Nd2 - L5: mb_db_HDe_NdDe - L5: mb_db_HDe_De2 - L3: mb_db_Nd2 - L4: mb_db_Nd2_2H - L4: mb_db_Nd2_monosub - L5: mb_db_Nd2_HNd - L5: mb_db_Nd2_HDe - L4: mb_db_Nd2_disub - L5: mb_db_Nd2_Nd2 - L5: mb_db_Nd2_NdDe - L5: mb_db_Nd2_De2 - L3: mb_db_NdDe - L4: mb_db_NdDe_2H - L4: mb_db_NdDe_monosub - L5: mb_db_NdDe_HNd - L5: mb_db_NdDe_HDe - L4: mb_db_NdDe_disub - L5: mb_db_NdDe_Nd2 - L5: mb_db_NdDe_NdDe - L5: mb_db_NdDe_De2 - L3: mb_db_De2 - L4: mb_db_De2_2H - L4: mb_db_De2_monosub - L5: mb_db_De2_HNd - L5: mb_db_De2_HDe - L4: mb_db_De2_disub - L5: mb_db_De2_Nd2 - L5: mb_db_De2_NdDe - L5: mb_db_De2_De2 - L2: mb_CO - L3: mb_CO_2H - L3: mb_CO_HNd - L3: mb_CO_HDe - L3: mb_CO_Nd2 - L3: mb_CO_NdDe - L3: mb_CO_De2 - L2: mb_OC - L3: mb_OC_2H - L3: mb_OC_HNd - L3: mb_OC_HDe - L3: mb_OC_Nd2 - L3: mb_OC_NdDe - L3: mb_OC_De2 - L2: mb_CCO - L3: mb_CCO_2H - L3: mb_CCO_HNd - L3: mb_CCO_HDe - L3: mb_CCO_Nd2 - L3: mb_CCO_NdDe - L3: mb_CCO_De2 - L2: mb_COC - L3: mb_COC_2H - L3: mb_COC_HNd - L3: mb_COC_HDe - L3: mb_COC_Nd2 - L3: mb_COC_NdDe - L3: mb_COC_De2 + L2: mb_db + L3: mb_db_2H + L4: mb_db_2H_2H + L4: mb_db_2H_monosub + L5: mb_db_2H_HNd + L5: mb_db_2H_HDe + L4: mb_db_2H_disub + L5: mb_db_2H_Nd2 + L5: mb_db_2H_NdDe + L5: mb_db_2H_De2 + L3: mb_db_HNd + L4: mb_db_HNd_2H + L4: mb_db_HNd_monosub + L5: mb_db_HNd_HNd + L5: mb_db_HNd_HDe + L4: mb_db_HNd_disub + L5: mb_db_HNd_Nd2 + L5: mb_db_HNd_NdDe + L5: mb_db_HNd_De2 + L3: mb_db_HDe + L4: mb_db_HDe_2H + L4: mb_db_HDe_monosub + L5: mb_db_HDe_HNd + L5: mb_db_HDe_HDe + L4: mb_db_HDe_disub + L5: mb_db_HDe_Nd2 + L5: mb_db_HDe_NdDe + L5: mb_db_HDe_De2 + L3: mb_db_Nd2 + L4: mb_db_Nd2_2H + L4: mb_db_Nd2_monosub + L5: mb_db_Nd2_HNd + L5: mb_db_Nd2_HDe + L4: mb_db_Nd2_disub + L5: mb_db_Nd2_Nd2 + L5: mb_db_Nd2_NdDe + L5: mb_db_Nd2_De2 + L3: mb_db_NdDe + L4: mb_db_NdDe_2H + L4: mb_db_NdDe_monosub + L5: mb_db_NdDe_HNd + L5: mb_db_NdDe_HDe + L4: mb_db_NdDe_disub + L5: mb_db_NdDe_Nd2 + L5: mb_db_NdDe_NdDe + L5: mb_db_NdDe_De2 + L3: mb_db_De2 + L4: mb_db_De2_2H + L4: mb_db_De2_monosub + L5: mb_db_De2_HNd + L5: mb_db_De2_HDe + L4: mb_db_De2_disub + L5: mb_db_De2_Nd2 + L5: mb_db_De2_NdDe + L5: mb_db_De2_De2 + L2: mb_CO + L3: mb_CO_2H + L3: mb_CO_HNd + L3: mb_CO_HDe + L3: mb_CO_Nd2 + L3: mb_CO_NdDe + L3: mb_CO_De2 + L2: mb_OC + L3: mb_OC_2H + L3: mb_OC_HNd + L3: mb_OC_HDe + L3: mb_OC_Nd2 + L3: mb_OC_NdDe + L3: mb_OC_De2 + L2: mb_CCO + L3: mb_CCO_2H + L3: mb_CCO_HNd + L3: mb_CCO_HDe + L3: mb_CCO_Nd2 + L3: mb_CCO_NdDe + L3: mb_CCO_De2 + L2: mb_COC + L3: mb_COC_2H + L3: mb_COC_HNd + L3: mb_COC_HDe + L3: mb_COC_Nd2 + L3: mb_COC_NdDe + L3: mb_COC_De2 \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/Birad_recombination/comments.rst b/output/RMG_database/kinetics_groups/Birad_recombination/comments.rst index 9ad25c7452..2b193dd63f 100644 --- a/output/RMG_database/kinetics_groups/Birad_recombination/comments.rst +++ b/output/RMG_database/kinetics_groups/Birad_recombination/comments.rst @@ -1,48 +1,97 @@ -------- -General -------- - - ------- -480 ------- - - ------- -482 ------- -[186] Benson, S.W. J. Chem. Phys. 1967, 46, 4920. - -CH2=CHCH(.)CH2CH2CH(.)CH=CH2 --> 4-vinylcyclohexene. (Rxn. -c); arises from birad recombination of resonance isomer: .CH2CH=CHCH2CH2CH(.)CH=CH2 - -Data are estimated. - -***this only considers cis-cis isomer reaction*** cis-trans A prefactor is 50% of the value used here; also, on p. 4923, it is stated that cis trans rate is 5/6 of the overall rate, so maybe the k that should be used is 0.6 of the value currently in place? -Verified by Greg Magoon: Rxn. -d. also looks to be of interest here; whether the rate is high-pressure limit was not investigated, but p. 4922 says that pressures involved were low; DE0 uncertainty added; regarding temperature range, I considered dropping lower temperature limit from 550 K to 400 K (based on p. 4923), but it seems that experiments were performed at or around 600 K, so I will leave it at 550-650 K - -Note: after some preliminary confusion on my part, it looks like the existing groups are correct (the correct resonance form for the CH2 radical is taken into account with the Ypri_rad_out (i.e. Cpri_rad_out_H2)), but arguably, another, a more-specific group (C_rad_out_H2/OneDe and Cpri_rad_out_H2/OneDe) should be specified to account for delocalizing group at this site - ------- -485 ------- -[x] Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R.; J. Phys. Chem. A. 2006, 110, 12693-12704. -http://dx.doi.org/10.1021/jp0651081 -.CH2CH2CH2CH2CH2. -> cyclopentane (k4-1 in Scheme 5/Table 7) - -TST calculation - -Added by Greg Magoon: Stated pressure is 1 atm, but I believe they are actually calculating the high-pressure limit rate constant - ------- -486 ------- -[x] Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R.; J. Phys. Chem. A. 2006, 110, 12693-12704. -http://dx.doi.org/10.1021/jp0651081 -.CH2CH2CH2CH2CH2CH2. -> cyclohexane (k5-1+k5-2 in Scheme 7/Table 10) (includes formation of both boat and chair conformations) - -TST calculation - -Added by Greg Magoon: Stated pressure is 1 atm, but I believe they are actually calculating the high-pressure limit rate constant; the rate constant added here was found my performing least squares fit for log(ktot) from 600-2000 K (where ktot is the sum of k5-1 and k5-2) - -Note: Recent experimental/RRKM study by Kiefer, Gupte, Harding, and Klippenstein (http://www.combustion.org.uk/ECM_2009/P810069.pdf) (stated uncertainty is +/- 30%) appears to agree with Sirjean et al. results, but they only report forward rate constant - +---- +481 +---- + +[185] Roth, W.R.; Scholz, B.P.; Breuckmann, R.; Jelich, K.; Lennartz, H-W. *Chem. Ber.* 1982, 115, 1934. + +CH2=CHC(=CH2)C(=CH2)CH-CH2 --> cyclobutene, 1,2-diethenyl. + +(Apparently, reaction of 4->5; doesn't seem to be a birad recombination; + +note similar reaction in reference 6 + +Data derived from fitting to a complex mechanism. Excitation: thermal, analysis: GC. Pressure 0.01-0.77 atm. + +***Should probably be removed, as this does not fit with this reaction family*** GRM: I have commented it out for the time-being; the reaction that might actually be relevant here is 2->13 (Abb. 1) + +Verified by Greg Magoon (with translation help from CFG); Barrier, DA, and DE0 changed based on Gl. 8 on p. 1937; I didn't check if this was high-pressure limit + +---- +482 +---- + +[186] Benson, S.W. J. Chem. Phys. 1967, 46, 4920. + +CH2=CHCH(.)CH2CH2CH(.)CH=CH2 --> 4-vinylcyclohexene. (Rxn. -c); arises from birad recombination of resonance isomer: .CH2CH=CHCH2CH2CH(.)CH=CH2 + +Data are estimated. + +***this only considers cis-cis isomer reaction*** cis-trans A prefactor is 50% of the value used here; also, on p. 4923, it is stated that cis trans rate is 5/6 of the overall rate, so maybe the k that should be used is 0.6 of the value currently in place? +Verified by Greg Magoon: Rxn. -d. also looks to be of interest here; whether the rate is high-pressure limit was not investigated, but p. 4922 says that pressures involved were low; DE0 uncertainty added; regarding temperature range, I considered dropping lower temperature limit from 550 K to 400 K (based on p. 4923), but it seems that experiments were performed at or around 600 K, so I will leave it at 550-650 K + +Note: after some preliminary confusion on my part, it looks like the existing groups are correct (the correct resonance form for the CH2 radical is taken into account with the Ypri_rad_out (i.e. Cpri_rad_out_H2)), but arguably, another, a more-specific group (C_rad_out_H2/OneDe and Cpri_rad_out_H2/OneDe) should be specified to account for delocalizing group at this site + +---- +483 +---- + +[187] Grimme, W.; Schumachers, L.; Roth, W.R.; Breuckmann, R. Chem. Ber. 1981, 114, 3197. + +(E)-CH2=CHCH=CHCH=CH2 --> 1,3-cyclohexadiene. + +***Reference doesn't have this reaction*** + +Absolute value measured directly. Excitation: thermal, analysis: GC. + +Checked by Greg Magoon: this reference doesn't seem to have this reaction, and even if it did, it wouldn't be biradical recombination; therefore, I have commented this entry out; there are some (polycyclic) birad recombinations and ring opening reactions in the paper, however + +--- +484 +--- + +[188] Lewis, K.E.; Steiner, H. J. Chem. Soc. 1964, 3080. + +(Z)-CH2=CHCH=CHCH=CH2 --> 1,3-cyclohexadiene. + +Absolute value measured directly. Excitation: thermal, analysis: Vis-UV. Pressure0.08-0.11 atm. + +***Should probably be removed, as this does not seem to fit with this reaction family*** +Checked by Greg Magoon: this reference does not seem to consider biradical form; as far as I can tell, they are considering "regular" 1,3,5-hexatriene (not diradical excited state) + +---- +484 +---- + +[x] Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R.; J. Phys. Chem. A. 2006, 110, 12693-12704. +http://dx.doi.org/10.1021/jp0651081 +.CH2CH2CH2CH2. -> cyclobutane (k2-1 in Scheme 3/Table 3) + +TST calculation + +Added by Greg Magoon: Stated pressure is 1 atm, but I believe they are actually calculating the high-pressure limit rate constant + +---- +485 +---- + +[x] Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R.; J. Phys. Chem. A. 2006, 110, 12693-12704. +http://dx.doi.org/10.1021/jp0651081 +.CH2CH2CH2CH2CH2. -> cyclopentane (k4-1 in Scheme 5/Table 7) + +TST calculation + +Added by Greg Magoon: Stated pressure is 1 atm, but I believe they are actually calculating the high-pressure limit rate constant + +---- +486 +---- + +[x] Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R.; J. Phys. Chem. A. 2006, 110, 12693-12704. +http://dx.doi.org/10.1021/jp0651081 +.CH2CH2CH2CH2CH2CH2. -> cyclohexane (k5-1+k5-2 in Scheme 7/Table 10) (includes formation of both boat and chair conformations) + +TST calculation + +Added by Greg Magoon: Stated pressure is 1 atm, but I believe they are actually calculating the high-pressure limit rate constant; the rate constant added here was found my performing least squares fit for log(ktot) from 600-2000 K (where ktot is the sum of k5-1 and k5-2) + +Note: Recent experimental/RRKM study by Kiefer, Gupte, Harding, and Klippenstein (http://www.combustion.org.uk/ECM_2009/P810069.pdf) (stated uncertainty is +/- 30%) appears to agree with Sirjean et al. results, but they only report forward rate constant \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/Birad_recombination/dictionary.txt b/output/RMG_database/kinetics_groups/Birad_recombination/dictionary.txt index aed35d4773..3cdb9f2542 100755 --- a/output/RMG_database/kinetics_groups/Birad_recombination/dictionary.txt +++ b/output/RMG_database/kinetics_groups/Birad_recombination/dictionary.txt @@ -1,413 +1,432 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Birad_recombination dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//f07 : biradical recombination to form cyclic structure + +Rn +Union {R3, R4, R5, R6} R3 -1 *1 {Cs,Cd,CO,Os} 1 {2,{S,D}} -2 *3 {Cs,Cd,CO,Os} 0 {1,{S,D}} {3,{S,D}} -3 *2 {Cs,Cd,CO,Os} 1 {2,{S,D}} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,{S,D}} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,{S,D}}, {3,{S,D}} +3 *2 {Cs,Cd,CO,Os,Ss} 1 {2,{S,D}} R3_SS -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,S} {3,S} -3 *2 {Cs,Cd,CO,Os} 1 {2,S} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,S}, {3,S} +3 *2 {Cs,Cd,CO,Os,Ss} 1 {2,S} R3_SD -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 Cd 0 {1,S} {3,D} -3 *2 Cd 1 {2,D} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 Cd 0 {1,S}, {3,D} +3 *2 Cd 1 {2,D} R4 -1 *1 {Cs,Cd,CO,Os} 1 {2,{S,D}} -2 *3 {Cs,Cd,CO,Os} 0 {1,{S,D}} {3,{S,D}} -3 *4 {Cs,Cd,CO,Os} 0 {2,{S,D}} {4,{S,D}} -4 *2 {Cs,Cd,CO,Os} 1 {3,{S,D}} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,{S,D}} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,{S,D}}, {3,{S,D}} +3 *4 {Cs,Cd,CO,Os,Ss} 0 {2,{S,D}}, {4,{S,D}} +4 *2 {Cs,Cd,CO,Os,Ss} 1 {3,{S,D}} R4_SSS -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,S} {3,S} -3 *4 {Cs,Cd,CO,Os} 0 {2,S} {4,S} -4 *2 {Cs,Cd,CO,Os} 1 {3,S} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,S}, {3,S} +3 *4 {Cs,Cd,CO,Os,Ss} 0 {2,S}, {4,S} +4 *2 {Cs,Cd,CO,Os,Ss} 1 {3,S} R4_SSD -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,S} {3,S} -3 *4 Cd 0 {2,S} {4,D} -4 *2 Cd 1 {3,D} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,S}, {3,S} +3 *4 Cd 0 {2,S}, {4,D} +4 *2 Cd 1 {3,D} R4_SDS -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 Cd 0 {1,S} {3,D} -3 *4 Cd 0 {2,D} {4,S} -4 *2 {Cs,Cd,CO,Os} 1 {3,S} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 Cd 0 {1,S}, {3,D} +3 *4 Cd 0 {2,D}, {4,S} +4 *2 {Cs,Cd,CO,Os,Ss} 1 {3,S} R4_DSD -1 *1 Cd 1 {2,D} -2 *3 Cd 0 {1,D} {3,S} -3 *4 Cd 0 {2,S} {4,D} -4 *2 Cd 1 {3,D} +1 *1 Cd 1 {2,D} +2 *3 Cd 0 {1,D}, {3,S} +3 *4 Cd 0 {2,S}, {4,D} +4 *2 Cd 1 {3,D} R5 -1 *1 {Cs,Cd,CO,Os} 1 {2,{S,D}} -2 *3 {Cs,Cd,CO,Os} 0 {1,{S,D}} {3,{S,D}} -3 {Cs,Cd,CO,Os} 0 {2,{S,D}} {4,{S,D}} -4 *4 {Cs,Cd,CO,Os} 0 {3,{S,D}} {5,{S,D}} -5 *2 {Cs,Cd,CO,Os} 1 {4,{S,D}} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,{S,D}} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,{S,D}}, {3,{S,D}} +3 {Cs,Cd,CO,Os,Ss} 0 {2,{S,D}}, {4,{S,D}} +4 *4 {Cs,Cd,CO,Os,Ss} 0 {3,{S,D}}, {5,{S,D}} +5 *2 {Cs,Cd,CO,Os,Ss} 1 {4,{S,D}} R5_SSSS -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,S} {3,S} -3 {Cs,Cd,CO,Os} 0 {2,S} {4,S} -4 *4 {Cs,Cd,CO,Os} 0 {3,S} {5,S} -5 *2 {Cs,Cd,CO,Os} 1 {4,S} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,S}, {3,S} +3 {Cs,Cd,CO,Os,Ss} 0 {2,S}, {4,S} +4 *4 {Cs,Cd,CO,Os,Ss} 0 {3,S}, {5,S} +5 *2 {Cs,Cd,CO,Os,Ss} 1 {4,S} R5_SSSD -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,S} {3,S} -3 {Cs,Cd,CO,Os} 0 {2,S} {4,S} -4 *4 Cd 0 {3,S} {5,D} -5 *2 Cd 1 {4,D} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,S}, {3,S} +3 {Cs,Cd,CO,Os,Ss} 0 {2,S}, {4,S} +4 *4 Cd 0 {3,S}, {5,D} +5 *2 Cd 1 {4,D} R5_SSDS -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,S} {3,S} -3 Cd 0 {2,S} {4,D} -4 *4 Cd 0 {3,D} {5,S} -5 *2 {Cs,Cd,CO,Os} 1 {4,S} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,S}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 *4 Cd 0 {3,D}, {5,S} +5 *2 {Cs,Cd,CO,Os,Ss} 1 {4,S} R5_SDSD -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 *4 Cd 0 {3,S} {5,D} -5 *2 Cd 1 {4,D} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 *4 Cd 0 {3,S}, {5,D} +5 *2 Cd 1 {4,D} R5_DSSD -1 *1 Cd 1 {2,D} -2 *3 Cd 0 {1,D} {3,S} -3 {Cs,Cd,CO,Os} 0 {2,S} {4,S} -4 *4 Cd 0 {3,S} {5,D} -5 *2 Cd 1 {4,D} +1 *1 Cd 1 {2,D} +2 *3 Cd 0 {1,D}, {3,S} +3 {Cs,Cd,CO,Os,Ss} 0 {2,S}, {4,S} +4 *4 Cd 0 {3,S}, {5,D} +5 *2 Cd 1 {4,D} R6 -1 *1 {Cs,Cd,CO,Os} 1 {2,{S,D}} -2 *3 {Cs,Cd,CO,Os} 0 {1,{S,D}} {3,{S,D}} -3 {Cs,Cd,CO,Os} 0 {2,{S,D}} {4,{S,D}} -4 {Cs,Cd,CO,Os} 0 {3,{S,D}} {5,{S,D}} -5 *4 {Cs,Cd,CO,Os} 0 {4,{S,D}} {6,{S,D}} -6 *2 {Cs,Cd,CO,Os} 1 {5,{S,D}} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,{S,D}} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,{S,D}}, {3,{S,D}} +3 {Cs,Cd,CO,Os,Ss} 0 {2,{S,D}}, {4,{S,D}} +4 {Cs,Cd,CO,Os,Ss} 0 {3,{S,D}}, {5,{S,D}} +5 *4 {Cs,Cd,CO,Os,Ss} 0 {4,{S,D}}, {6,{S,D}} +6 *2 {Cs,Cd,CO,Os,Ss} 1 {5,{S,D}} R6_SSSSS -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,S} {3,S} -3 {Cs,Cd,CO,Os} 0 {2,S} {4,S} -4 {Cs,Cd,CO,Os} 0 {3,S} {5,S} -5 *4 {Cs,Cd,CO,Os} 0 {4,S} {6,S} -6 *2 {Cs,Cd,CO,Os} 1 {5,S} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,S}, {3,S} +3 {Cs,Cd,CO,Os,Ss} 0 {2,S}, {4,S} +4 {Cs,Cd,CO,Os,Ss} 0 {3,S}, {5,S} +5 *4 {Cs,Cd,CO,Os,Ss} 0 {4,S}, {6,S} +6 *2 {Cs,Cd,CO,Os,Ss} 1 {5,S} R6_SSSSD -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,S} {3,S} -3 {Cs,Cd,CO,Os} 0 {2,S} {4,S} -4 {Cs,Cd,CO,Os} 0 {3,S} {5,S} -5 *4 Cd 0 {4,S} {6,D} -6 *2 Cd 1 {5,D} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,S}, {3,S} +3 {Cs,Cd,CO,Os,Ss} 0 {2,S}, {4,S} +4 {Cs,Cd,CO,Os,Ss} 0 {3,S}, {5,S} +5 *4 Cd 0 {4,S}, {6,D} +6 *2 Cd 1 {5,D} R6_SSSDS -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,S} {3,S} -3 {Cs,Cd,CO,Os} 0 {2,S} {4,S} -4 Cd 0 {3,S} {5,D} -5 *4 Cd 0 {4,D} {6,S} -6 *2 {Cs,Cd,CO,Os} 1 {5,S} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,S}, {3,S} +3 {Cs,Cd,CO,Os,Ss} 0 {2,S}, {4,S} +4 Cd 0 {3,S}, {5,D} +5 *4 Cd 0 {4,D}, {6,S} +6 *2 {Cs,Cd,CO,Os,Ss} 1 {5,S} R6_SSDSS -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,S} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 *4 {Cs,Cd,CO,Os} 0 {4,S} {6,S} -6 *2 {Cs,Cd,CO,Os} 1 {5,S} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,S}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 *4 {Cs,Cd,CO,Os,Ss} 0 {4,S}, {6,S} +6 *2 {Cs,Cd,CO,Os,Ss} 1 {5,S} R6_SSDSD -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,S} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 *4 Cd 0 {4,S} {6,D} -6 *2 Cd 1 {5,D} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 {Cs,Cd,CO,Os,Ss} 0 {1,S}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 *4 Cd 0 {4,S}, {6,D} +6 *2 Cd 1 {5,D} R6_SDSDS -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 *4 Cd 0 {4,D} {6,S} -6 *2 {Cs,Cd,CO,Os} 1 {5,S} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 Cd 0 {3,S}, {5,D} +5 *4 Cd 0 {4,D}, {6,S} +6 *2 {Cs,Cd,CO,Os,Ss} 1 {5,S} R6_SDSSD -1 *1 {Cs,Cd,CO,Os} 1 {2,S} -2 *3 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 {Cs,Cd,CO,Os} 0 {3,S} {5,S} -5 *4 Cd 0 {4,S} {6,D} -6 *2 Cd 1 {5,D} +1 *1 {Cs,Cd,CO,Os,Ss} 1 {2,S} +2 *3 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 {Cs,Cd,CO,Os,Ss} 0 {3,S}, {5,S} +5 *4 Cd 0 {4,S}, {6,D} +6 *2 Cd 1 {5,D} R6_DSSSD -1 *1 Cd 1 {2,D} -2 *3 Cd 0 {1,D} {3,S} -3 {Cs,Cd,CO,Os} 0 {2,S} {4,S} -4 {Cs,Cd,CO,Os} 0 {3,S} {5,S} -5 *4 Cd 0 {4,S} {6,D} -6 *2 Cd 1 {5,D} - -R6_DSDSD -1 *1 Cd 1 {2,D} -2 *3 Cd 0 {1,D} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 *4 Cd 0 {4,S} {6,D} -6 *2 Cd 1 {5,D} - -O_rad -1 *1 Os 1 - -Cd_rad_out -1 *1 C 1 {2,D} -2 {C,O} 0 {1,D} - -Cd_rad_out_C -1 *1 C 1 {2,D} -2 C 0 {1,D} - -Cd_rad_out_O -1 *1 C 1 {2,D} -2 O 0 {1,D} - -Cdsingle_rad_out -1 *1 Cd 1 {2,S} -2 R 0 {1,S} - -CdsingleH_rad_out -1 *1 Cd 1 {2,S} -2 H 0 {1,S} - -CdsingleND_rad_out -1 *1 Cd 1 {2,S} -2 {Cs,Os} 0 {1,S} +1 *1 Cd 1 {2,D} +2 *3 Cd 0 {1,D}, {3,S} +3 {Cs,Cd,CO,Os,Ss} 0 {2,S}, {4,S} +4 {Cs,Cd,CO,Os,Ss} 0 {3,S}, {5,S} +5 *4 Cd 0 {4,S}, {6,D} +6 *2 Cd 1 {5,D} + +R6_DSDSD +1 *1 Cd 1 {2,D} +2 *3 Cd 0 {1,D}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 *4 Cd 0 {4,S}, {6,D} +6 *2 Cd 1 {5,D} -CdsingleDe_rad_out -1 *1 Cd 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} +Y_rad_out +1 *1 {R!H} 1 C_rad_out_single -1 *1 C 1 {2,S} {3,S} -2 R 0 {1,S} -3 R 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 R 0 {1,S} +3 R 0 {1,S} C_rad_out_2H -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 H 0 {1,S} C_rad_out_1H -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 {R!H} 0 {1,S} C_rad_out_H/NonDeC -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} C_rad_out_H/NonDeO -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 O 0 {1,S} + +C_rad_out_H/NonDeS +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 S 0 {1,S} C_rad_out_H/OneDe -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} C_rad_out_noH -1 *1 C 1 {2,S} {3,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {R!H} 0 {1,S} +3 {R!H} 0 {1,S} C_rad_out_NonDe -1 *1 C 1 {2,S} {3,S} -2 {Cs,Os} 0 {1,S} -3 {Cs,Os} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cs,Os,Ss} 0 {1,S} +3 {Cs,Os,Ss} 0 {1,S} C_rad_out_Cs2 -1 *1 C 1 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} C_rad_out_NDMustO -1 *1 C 1 {2,S} {3,S} -2 Os 0 {1,S} -3 {Cs,Os} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 Os 0 {1,S} +3 {Cs,Os} 0 {1,S} + +C_rad_out_NDMustS +1 *1 C 1 {2,S}, {3,S} +2 Ss 0 {1,S} +3 {Cs,Ss} 0 {1,S} C_rad_out_OneDe -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cs,Os} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,Os,Ss} 0 {1,S} C_rad_out_OneDe/Cs -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} C_rad_out_OneDe/O -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} + +C_rad_out_OneDe/S +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 S 0 {1,S} C_rad_out_TwoDe -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} -Opri_rad -1 *2 Os 1 +Cd_rad_out +1 *1 C 1 {2,D} +2 {C,O,S} 0 {1,D} -Cdpri_rad_out -1 *2 C 1 {2,D} -2 {C,O} 0 {1,D} +Cd_rad_out_C +1 *1 C 1 {2,D} +2 C 0 {1,D} -Cdpri_rad_out_C -1 *2 C 1 {2,D} -2 C 0 {1,D} +Cd_rad_out_O +1 *1 C 1 {2,D} +2 O 0 {1,D} -Cdpri_rad_out_O -1 *2 C 1 {2,D} -2 O 0 {1,D} +Cd_rad_out_S +1 *1 C 1 {2,D} +2 S 0 {1,D} -Cdsinglepri_rad_out -1 *2 Cd 1 {2,S} -2 R 0 {1,S} +Cdsingle_rad_out +1 *1 Cd 1 {2,S} +2 R 0 {1,S} -CdsinglepriH_rad_out -1 *2 Cd 1 {2,S} -2 H 0 {1,S} +CdsingleH_rad_out +1 *1 Cd 1 {2,S} +2 H 0 {1,S} -CdsinglepriND_rad_out -1 *2 Cd 1 {2,S} -2 {Cs,Os} 0 {1,S} +CdsingleND_rad_out +1 *1 Cd 1 {2,S} +2 {Cs,Os,Ss} 0 {1,S} -CdsinglepriDe_rad_out -1 *2 Cd 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} +CdsingleDe_rad_out +1 *1 Cd 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +O_rad +1 *1 Os 1 + +S_rad +1 *1 Ss 1 + +Ypri_rad_out +1 *2 {R!H} 1 Cpri_rad_out_single -1 *2 C 1 {2,S} {3,S} -2 R 0 {1,S} -3 R 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 R 0 {1,S} +3 R 0 {1,S} Cpri_rad_out_2H -1 *2 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 H 0 {1,S} Cpri_rad_out_1H -1 *2 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 R!H 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 {R!H} 0 {1,S} Cpri_rad_out_H/NonDeC -1 *2 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 Cs 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} Cpri_rad_out_H/NonDeO -1 *2 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 Os 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 Os 0 {1,S} + +Cpri_rad_out_H/NonDeS +1 *2 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 Ss 0 {1,S} Cpri_rad_out_H/OneDe -1 *2 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} Cpri_rad_out_noH -1 *2 C 1 {2,S} {3,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 {R!H} 0 {1,S} +3 {R!H} 0 {1,S} Cpri_rad_out_NonDe -1 *2 C 1 {2,S} {3,S} -2 {Cs,Os} 0 {1,S} -3 {Cs,Os} 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 {Cs,Os,Ss} 0 {1,S} +3 {Cs,Os,Ss} 0 {1,S} Cpri_rad_out_Cs2 -1 *2 C 1 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} Cpri_rad_out_NDMustO -1 *2 C 1 {2,S} {3,S} -2 O 0 {1,S} -3 {Cs,Os} 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 O 0 {1,S} +3 {Cs,Os} 0 {1,S} + +Cpri_rad_out_NDMustS +1 *2 C 1 {2,S}, {3,S} +2 S 0 {1,S} +3 {Cs,Ss} 0 {1,S} Cpri_rad_out_OneDe -1 *2 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cs,Os} 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,Os,Ss} 0 {1,S} Cpri_rad_out_OneDe/Cs -1 *2 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Cs 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} Cpri_rad_out_OneDe/O -1 *2 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Os 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} + + +Cpri_rad_out_OneDe/S +1 *2 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} Cpri_rad_out_TwoDe -1 *2 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} -Rncycle3 -1 *1 {Os,CO,Cs,Cd} 0 {2,{S,D}} {5,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,{S,D}} {3,{S,D}} -3 {Cs,Cd,CO,Os} 0 {2,{S,D}} {4,{S,D}} -4 *4 {Cs,Cd,CO,Os} 0 {3,{S,D}} {5,{S,D}} -5 *2 {Os,CO,Cs,Cd} 0 {1,S} {4,{S,D}} +Cdpri_rad_out +1 *2 C 1 {2,D} +2 {C,O,S} 0 {1,D} -Y_rad_out -1 *1 R!H 1 +Cdpri_rad_out_C +1 *2 C 1 {2,D} +2 C 0 {1,D} + +Cdpri_rad_out_O +1 *2 C 1 {2,D} +2 O 0 {1,D} + +Cdpri_rad_out_S +1 *2 C 1 {2,D} +2 S 0 {1,D} + +Cdsinglepri_rad_out +1 *2 Cd 1 {2,S} +2 R 0 {1,S} + +CdsinglepriH_rad_out +1 *2 Cd 1 {2,S} +2 H 0 {1,S} + +CdsinglepriND_rad_out +1 *2 Cd 1 {2,S} +2 {Cs,Os,Ss} 0 {1,S} + +CdsinglepriDe_rad_out +1 *2 Cd 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +Opri_rad +1 *2 Os 1 + +Spri_rad +1 *2 Ss 1 -Rn -Union {R3, R4, R5, R6} -Rncycle4 -1 *1 {Os,CO,Cs,Cd} 0 {2,{S,D}} {6,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,{S,D}} {3,{S,D}} -3 {Cs,Cd,CO,Os} 0 {2,{S,D}} {4,{S,D}} -4 {Cs,Cd,CO,Os} 0 {3,{S,D}} {5,{S,D}} -5 *4 {Cs,Cd,CO,Os} 0 {4,{S,D}} {6,{S,D}} -6 *2 {Os,CO,Cs,Cd} 0 {1,S} {5,{S,D}} -Ypri_rad_out -1 *2 R!H 1 -Rncycle1 -1 *1 {Os,CO,Cs,Cd} 0 {2,{S,D}} {3,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,{S,D}} {3,{S,D}} -3 *2 {Os,CO,Cs,Cd} 0 {1,S} {2,{S,D}} -Rncycle2 -1 *1 {Os,CO,Cs,Cd} 0 {2,{S,D}} {4,S} -2 *3 {Cs,Cd,CO,Os} 0 {1,{S,D}} {3,{S,D}} -3 *4 {Cs,Cd,CO,Os} 0 {2,{S,D}} {4,{S,D}} -4 *2 {Os,CO,Cs,Cd} 0 {1,S} {3,{S,D}} -Rncycle -Union {Rncycle1, Rncycle2, Rncycle3, Rncycle4} + diff --git a/output/RMG_database/kinetics_groups/Birad_recombination/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/Birad_recombination/forbiddenGroups.txt index 624eb52e42..81d98dfdae 100755 --- a/output/RMG_database/kinetics_groups/Birad_recombination/forbiddenGroups.txt +++ b/output/RMG_database/kinetics_groups/Birad_recombination/forbiddenGroups.txt @@ -1,18 +1,11 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// dictionary -// -//////////////////////////////////////////////////////////////////////////////// +RR_s +1 *1 R!H 1 {2,S} +2 *2 R!H 1 {1,S} RR_d -1 *1 R!H 1 {2,D} -2 *2 R!H 1 {1,D} - -RR_s -1 *1 R!H 1 {2,S} -2 *2 R!H 1 {1,S} +1 *1 R!H 1 {2,D} +2 *2 R!H 1 {1,D} RR_t -1 *1 R!H 1 {2,T} -2 *2 R!H 1 {1,T} - +1 *1 R!H 1 {2,T} +2 *2 R!H 1 {1,T} \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/Birad_recombination/rateLibrary.txt b/output/RMG_database/kinetics_groups/Birad_recombination/rateLibrary.txt index f4efa54afa..e2158b138e 100755 --- a/output/RMG_database/kinetics_groups/Birad_recombination/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/Birad_recombination/rateLibrary.txt @@ -1,7 +1,27 @@ -// The format for the data in this rate library +// rate library for f07: biradical recombination to form cycle + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -480 Rn Y_rad_out Ypri_rad_out 300-1500 5.00e+11 0.00 0.00 30.00 0 0 0 0 0 Default -482 R6_SSSDS C_rad_out_H/OneDe Cpri_rad_out_2H 550-650 2.00e+12 0.00 0.00 1.80 0 0 0 1 4 [186] Benson et al. -485 R4_SSS C_rad_out_2H Cpri_rad_out_2H 600-2000 1.62e+12 -0.30 0.00 1.98 0 0 0 0 3 [x] Sirjean et al. -486 R6_SSSSS C_rad_out_2H Cpri_rad_out_2H 600-2000 3.21e+10 0.14 0.00 2.12 0 0 0 0 3 [x] Sirjean et al. +// f07_biradical_recombination_to_form_cycle +// from rate_library_4.txt, Cath, 03/07/28 + +// Catherina Wijaya Thesis, pg 157. + +// [185] Roth, W.R.; Scholz, B.P.; Breuckmann, R.; Jelich, K.; Lennartz, H-W. Chem. Ber. 1982, 115, 1934. +// [186] Benson, S.W. J. Chem. Phys. 1967, 46, 4920. +// [187] Grimme, W.; Schumachers, L.; Roth, W.R.; Breuckmann, R. Chem. Ber. 1981, 114, 3197. +// [188] Lewis, K.E.; Steiner, H. J. Chem. Soc. 1964, 3080. +// [x] Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R.; J. Phys. Chem. A. 2006, 110, 12693-12704. + +//No. Rn Y_rad_out Ypri_rad_out Temp. A n a E0 DA Dn Da DE0 Rank Comments +480 Rn Y_rad_out Ypri_rad_out 300-1500 5E+11 0 0 30 0 0 0 0 0 Default +//481. R4_SDS C_rad_out_2H Cpri_rad_out_2H 495-549 2.5E+11 0 0 35.7 1.3E+11 0 0 0.5 5 [185] Roth et al. +482 R6_SSSDS C_rad_out_H/OneDe Cpri_rad_out_2H 550-650 2.0E+12 0 0 1.80 0 0 0 1.0 4 [186] Benson et al. +//483. R6_SDSDS C_rad_out_2H Cpri_rad_out_2H 555-606 2.77E+13 0 0 45.51 *1.2 0 0 0 3 [187] Grimme et al. +//484. R6_SDSDS C_rad_out_2H Cpri_rad_out_2H 390-463 7.14E+11 0 0 29.01 *3.7 0 0 0.58 3 [188] Lewis et al. +485 R4_SSS C_rad_out_2H Cpri_rad_out_2H 600-2000 1.62E+12 -0.305 0 1.98 0 0 0 0 3 [x] Sirjean et al. +486 R5_SSSS C_rad_out_2H Cpri_rad_out_2H 600-2000 7.76E+9 0.311 0 1.7 0 0 0 0 3 [x] Sirjean et al. +487 R6_SSSSS C_rad_out_2H Cpri_rad_out_2H 600-2000 3.21E+10 0.137 0 2.12 0 0 0 0 3 [x] Sirjean et al. +// Aaron Vandeputte S-S recombination, scission pre-exp equal to the one for S-S scission +488 R3_SS S_rad Spri_rad 300-1500 2.18E+16 0 0 0.7 0 0 0 0 4 A.G. Vandeputte diff --git a/output/RMG_database/kinetics_groups/Birad_recombination/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Birad_recombination/reactionAdjList.txt index 698343c5ae..4633b49e0f 100755 --- a/output/RMG_database/kinetics_groups/Birad_recombination/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/Birad_recombination/reactionAdjList.txt @@ -1,10 +1,20 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 29, 2003 // +// // +////////////////////////////////////////////////////// + + +// f07 Biradical Recombination to form cycle Rn -> Rncycle forward -reverse: Birad_recombination_reverse +reverse: Ring_Open Actions 1 -(1) FORM_BOND {*1,S,*2} -(2) LOSE_RADICAL {*1,1} -(3) LOSE_RADICAL {*2,1} +(1) FORM_BOND {*1,S,*2} +(2) LOSE_RADICAL {*1,1} +(3) LOSE_RADICAL {*2,1} diff --git a/output/RMG_database/kinetics_groups/Birad_recombination/tree.txt b/output/RMG_database/kinetics_groups/Birad_recombination/tree.txt index d9c4683544..426fe865c2 100755 --- a/output/RMG_database/kinetics_groups/Birad_recombination/tree.txt +++ b/output/RMG_database/kinetics_groups/Birad_recombination/tree.txt @@ -1,77 +1,88 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Birad_recombination tree -// -//////////////////////////////////////////////////////////////////////////////// - +//f07 : biradical recombination to form cyclic structure +//f07_biradical_recombination_to_form_cyclic_structure +// JS, correct typo, L3 : R6 into L2 : R6 L1: Rn - L2: R3 - L3: R3_SS - L3: R3_SD - L2: R4 - L3: R4_SSS - L3: R4_SSD - L3: R4_SDS - L3: R4_DSD - L2: R5 - L3: R5_SSSS - L3: R5_SSSD - L3: R5_SSDS - L3: R5_SDSD - L3: R5_DSSD - L2: R6 - L3: R6_SSSSS - L3: R6_SSSSD - L3: R6_SSSDS - L3: R6_SSDSS - L3: R6_SSDSD - L3: R6_SDSDS - L3: R6_SDSSD - L3: R6_DSSSD - L3: R6_DSDSD + L2: R3 + L3: R3_SS + L3: R3_SD + L2: R4 + L3: R4_SSS + L3: R4_SSD + L3: R4_SDS + L3: R4_DSD + L2: R5 + L3: R5_SSSS + L3: R5_SSSD + L3: R5_SSDS + L3: R5_SDSD + L3: R5_DSSD + L2: R6 + L3: R6_SSSSS + L3: R6_SSSSD + L3: R6_SSSDS + L3: R6_SSDSS + L3: R6_SSDSD + L3: R6_SDSDS + L3: R6_SDSSD + L3: R6_DSSSD + L3: R6_DSDSD L1: Y_rad_out - L2: O_rad - L2: Cd_rad_out - L3: Cd_rad_out_C - L3: Cd_rad_out_O - L2: Cdsingle_rad_out - L3: CdsingleH_rad_out - L3: CdsingleND_rad_out - L3: CdsingleDe_rad_out - L2: C_rad_out_single - L3: C_rad_out_2H - L3: C_rad_out_1H - L4: C_rad_out_H/NonDeC - L4: C_rad_out_H/NonDeO - L4: C_rad_out_H/OneDe - L3: C_rad_out_noH - L4: C_rad_out_NonDe - L5: C_rad_out_Cs2 - L5: C_rad_out_NDMustO - L4: C_rad_out_OneDe - L5: C_rad_out_OneDe/Cs - L5: C_rad_out_OneDe/O - L4: C_rad_out_TwoDe + L2: C_rad_out_single + L3: C_rad_out_2H + L3: C_rad_out_1H + L4: C_rad_out_H/NonDeC + L4: C_rad_out_H/NonDeO + L4: C_rad_out_H/NonDeS + L4: C_rad_out_H/OneDe + L3: C_rad_out_noH + L4: C_rad_out_NonDe + L5: C_rad_out_Cs2 + L5: C_rad_out_NDMustO + L5: C_rad_out_NDMustS + L4: C_rad_out_OneDe + L5: C_rad_out_OneDe/Cs + L5: C_rad_out_OneDe/O + L5: C_rad_out_OneDe/S + L4: C_rad_out_TwoDe + L2: Cd_rad_out + L3: Cd_rad_out_C + L3: Cd_rad_out_O + L3: Cd_rad_out_S + L2: Cdsingle_rad_out + L3: CdsingleH_rad_out + L3: CdsingleND_rad_out + L3: CdsingleDe_rad_out + L2: O_rad + L2: S_rad L1: Ypri_rad_out - L2: Opri_rad - L2: Cdpri_rad_out - L3: Cdpri_rad_out_C - L3: Cdpri_rad_out_O - L2: Cdsinglepri_rad_out - L3: CdsinglepriH_rad_out - L3: CdsinglepriND_rad_out - L3: CdsinglepriDe_rad_out - L2: Cpri_rad_out_single - L3: Cpri_rad_out_2H - L3: Cpri_rad_out_1H - L4: Cpri_rad_out_H/NonDeC - L4: Cpri_rad_out_H/NonDeO - L4: Cpri_rad_out_H/OneDe - L3: Cpri_rad_out_noH - L4: Cpri_rad_out_NonDe - L5: Cpri_rad_out_Cs2 - L5: Cpri_rad_out_NDMustO - L4: Cpri_rad_out_OneDe - L5: Cpri_rad_out_OneDe/Cs - L5: Cpri_rad_out_OneDe/O - L4: Cpri_rad_out_TwoDe + L2: Cpri_rad_out_single + L3: Cpri_rad_out_2H + L3: Cpri_rad_out_1H + L4: Cpri_rad_out_H/NonDeC + L4: Cpri_rad_out_H/NonDeO + L4: Cpri_rad_out_H/NonDeS + L4: Cpri_rad_out_H/OneDe + L3: Cpri_rad_out_noH + L4: Cpri_rad_out_NonDe + L5: Cpri_rad_out_Cs2 + L5: Cpri_rad_out_NDMustO + L5: Cpri_rad_out_NDMustS + L4: Cpri_rad_out_OneDe + L5: Cpri_rad_out_OneDe/Cs + L5: Cpri_rad_out_OneDe/O + L5: Cpri_rad_out_OneDe/S + L4: Cpri_rad_out_TwoDe + L2: Cdpri_rad_out + L3: Cdpri_rad_out_C + L3: Cdpri_rad_out_O + L3: Cdpri_rad_out_S + L2: Cdsinglepri_rad_out + L3: CdsinglepriH_rad_out + L3: CdsinglepriND_rad_out + L3: CdsinglepriDe_rad_out + L2: Opri_rad + L2: Spri_rad + + + + \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/comments.rst b/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/comments.rst index 5197652220..e69de29bb2 100644 --- a/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/comments.rst +++ b/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/comments.rst @@ -1,75 +0,0 @@ -------- -General -------- - - ------- -812 ------- - - ------- -813 ------- - - ------- -814 ------- - - ------- -815 ------- - - ------- -816 ------- - - ------- -817 ------- - - ------- -818 ------- - - ------- -819 ------- - - ------- -820 ------- - - ------- -821 ------- - - ------- -822 ------- - - ------- -823 ------- - - ------- -824 ------- - - ------- -825 ------- - - diff --git a/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/dictionary.txt b/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/dictionary.txt index 1f08081b4d..829db3407e 100755 --- a/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/dictionary.txt +++ b/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/dictionary.txt @@ -1,351 +1,639 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Cyclic_Ether_Formation dictionary -// -//////////////////////////////////////////////////////////////////////////////// +// C.D.W., S.R., J.S. (1/17/03) +// cyclic ether formation from QOOR +// QOOR --> QO + OR +// SR and JS, get rid of R3OOH_DD +// SR and JS, give more specific description of C at *1 and {R!H} in the middle to remove the ambiguity on Cdd +// JS, fix error in R5OOH, change from "5 {Cd,Cs,CO} 0 {4,S}, {6,S}" to "5 {Cd,Cs,CO} 0 {4,{S,D}}, {6,S}" +// SSM added new definitation R2OOH_SCO,R3OOH_SSCO,R4OOH_SSSCO,R5OOH_SSSSCO as rates when CO is present on peroxyl group maybe different +// SSM modified definiation of R2OOH, R3OOH,R4OOH and R5OOH so that lactones can be formed +// AJ added new definitions to generalize the reaction family to QOOR=QO+OR +// AG Vandeputte, redefined tree to also account for QOOJ -> QO + OJJ + +RnOO +Union {R2OO, R3OO, R4OO, R5OO} + +R2OO +Union {R2OOH, R2OOR, R2OOJ} R2OOH -1 *1 {Cd,Cs,CO,Sid,Sis} 1 {2,{S,D}} -2 *4 {Cd,Cs,CO,Sid,Sis} 0 {1,{S,D}} {3,S} -3 *2 O 0 {2,S} {4,S} -4 *3 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 0 {3,S}, {5,S} +5 H 0 {4,S} R2OOH_S -1 *1 {Cd,Cs} 1 {2,S} -2 *4 {Cd,Cs} 0 {1,S} {3,S} -3 *2 O 0 {2,S} {4,S} -4 *3 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 0 {3,S}, {5,S} +5 H 0 {4,S} + +// The rates when CO is present on peroxyl group is quite different therefore a separate group is defined +R2OOH_SCO +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {CO} 0 {1,S}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 0 {3,S}, {5,S} +5 H 0 {4,S} R2OOH_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *2 O 0 {2,S} {4,S} -4 *3 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 0 {3,S}, {5,S} +5 H 0 {4,S} + +R2OOJ +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 1 {3,S} + +R2OOJ_S +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 1 {3,S} + +R3OO +Union {R3OOH, R3OOR, R3OOJ} R3OOH -1 *1 {Cd,Cs,CO,Sid,Sis} 1 {2,{S,D}} -2 *4 {Cd,Cs,CO,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,CO,Sid,Sis} 0 {2,{S,D}} {4,S} -4 *2 O 0 {3,S} {5,S} -5 *3 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 H 0 {5,S} R3OOH_SS -1 *1 {Cd,Cs} 1 {2,S} -2 *4 {Cd,Cs} 0 {1,S} {3,S} -3 {Cd,Cs,CO} 0 {2,S} {4,S} -4 *2 O 0 {3,S} {5,S} -5 *3 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 H 0 {5,S} + +R3OOH_SSCO +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {CO} 0 {2,S}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 H 0 {5,S} R3OOH_SD -1 *1 {Cd,Cs} 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 *2 O 0 {3,S} {5,S} -5 *3 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 H 0 {5,S} R3OOH_DS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Cs,CO} 0 {2,S} {4,S} -4 *2 O 0 {3,S} {5,S} -5 *3 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 H 0 {5,S} + +R3OOJ +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 1 {4,S} + +R4OO +Union {R4OOH, R4OOR, R4OOJ} R4OOH -1 *1 {Cd,Cs,CO,Sid,Sis} 1 {2,{S,D}} -2 *4 {Cd,Cs,CO,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,CO,Sid,Sis} 0 {2,{S,D}} {4,{S,D}} -4 {Cd,Cs,CO,Sid,Sis} 0 {3,{S,D}} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}}, {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis} 0 {3,{S,D}}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} R4OOH_SSS -1 *1 {Cd,Cs} 1 {2,S} -2 *4 {Cd,Cs} 0 {1,S} {3,S} -3 {Cd,Cs,CO} 0 {2,S} {4,S} -4 {Cd,Cs,CO} 0 {3,S} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} + +R4OOH_SSSCO +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs} 0 {2,S}, {4,S} +4 {CO} 0 {3,S}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} R4OOH_SSD -1 *1 {Cd,Cs} 1 {2,S} -2 *4 {Cd,Cs} 0 {1,S} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} R4OOH_SDS -1 *1 {Cd,Cs} 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 {Cd,Cs,CO} 0 {3,S} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} R4OOH_DSS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Cs,CO} 0 {2,S} {4,S} -4 {Cd,Cs,CO} 0 {3,S} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} R4OOH_DSD -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} + +R4OOJ +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}}, {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis} 0 {3,{S,D}}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 1 {5,S} + +R5OO +Union {R5OOH, R5OOR, R5OOJ} R5OOH -1 *1 {Cd,Cs,CO,Sid,Sis} 1 {2,{S,D}} -2 *4 {Cd,Cs,CO,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,CO,Sid,Sis} 0 {2,{S,D}} {4,{S,D}} -4 {Cd,Cs,CO,Sid,Sis} 0 {3,{S,D}} {5,{S,D}} -5 {Cd,Cs,CO,Sid,Sis} 0 {4,{S,D}} {6,S} -6 *2 O 0 {5,S} {7,S} -7 *3 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}}, {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis} 0 {3,{S,D}}, {5,{S,D}} +5 {CO,Cd,Cs,Sid,Sis} 0 {4,{S,D}}, {6,S} +6. *2 O 0 {5,S}, {7,S} +7. *3 O 0 {6,S}, {8,S} +8. H 0 {7,S} R5OOH_SSSS -1 *1 {Cd,Cs} 1 {2,S} -2 *4 {Cd,Cs} 0 {1,S} {3,S} -3 {Cd,Cs,CO} 0 {2,S} {4,S} -4 {Cd,Cs,CO} 0 {3,S} {5,S} -5 {Cd,Cs,CO} 0 {4,S} {6,S} -6 *2 O 0 {5,S} {7,S} -7 *3 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 {Cd,Cs,CO} 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 H 0 {7,S} + +// The rates when CO is present on peroxyl group is quite different therefore a separate group is defined +R5OOH_SSSSCO +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs} 0 {2,S}, {4,S} +4 {Cd,Cs} 0 {3,S}, {5,S} +5 {CO} 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 H 0 {7,S} R5OOH_SSSD -1 *1 {Cd,Cs} 1 {2,S} -2 *4 {Cd,Cs} 0 {1,S} {3,S} -3 {Cd,Cs,CO} 0 {2,S} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 *2 O 0 {5,S} {7,S} -7 *3 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 Cd 0 {3,S}, {5,D} +5 Cd 0 {4,D}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 H 0 {7,S} R5OOH_SSDS -1 *1 {Cd,Cs} 1 {2,S} -2 *4 {Cd,Cs} 0 {1,S} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 {Cd,Cs,CO} 0 {4,S} {6,S} -6 *2 O 0 {5,S} {7,S} -7 *3 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 {Cd,Cs,CO} 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 H 0 {7,S} R5OOH_SDSS -1 *1 {Cd,Cs} 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 {Cd,Cs,CO} 0 {3,S} {5,S} -5 {Cd,Cs,CO} 0 {4,S} {6,S} -6 *2 O 0 {5,S} {7,S} -7 *3 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 {Cd,Cs,CO} 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 H 0 {7,S} R5OOH_DSSS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Cs,CO} 0 {2,S} {4,S} -4 {Cd,Cs,CO} 0 {3,S} {5,S} -5 {Cd,Cs,CO} 0 {4,S} {6,S} -6 *2 O 0 {5,S} {7,S} -7 *3 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 {Cd,Cs,CO} 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 H 0 {7,S} R5OOH_SDSD -1 *1 {Cd,Cs} 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 *2 O 0 {5,S} {7,S} -7 *3 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 Cd 0 {3,S}, {5,D} +5 Cd 0 {4,D}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 H 0 {7,S} R5OOH_DSDS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cd 0 {4,S} {6,S} -6 *2 O 0 {5,S} {7,S} -7 *3 O 0 {6,S} {8,S} -8 H 0 {7,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 Cd 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 H 0 {7,S} + +R5OOJ +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}}, {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis} 0 {3,{S,D}}, {5,{S,D}} +5 {CO,Cd,Cs,Sid,Sis} 0 {4,{S,D}}, {6,S} +6. *2 O 0 {5,S}, {7,S} +7. *3 O 1 {6,S} + +//RnOOR definitions added by Amrit Jalan +R2OOR +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 0 {3,S}, {5,S} +5 R!H 0 {4,S} + +// Defined for the special case of C2H3+O2 -> C(=C)O[O] -> C1([CH2])OO1 -> C1C(O1)[O]. +//However, this family expects 2 products and I could not get this sequence to be identified. +// R2OOR_cyclic +// 1 *1 C 1 {2,S} +// 2 *4 C 0 {1,S}, {3,S}, {4,S} +// 3 *2 O 0 {2,S}, {4,S} +// 4 *3 O 0 {3,S}, {2,S} + +R2OOR_S +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 0 {3,S}, {5,S} +5 R!H 0 {4,S} + +// The rates when CO is present on peroxyl group is quite different therefore a separate group is defined +R2OOR_SCO +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {CO} 0 {1,S}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 0 {3,S}, {5,S} +5 R!H 0 {4,S} + +R2OOR_D +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 0 {3,S}, {5,S} +5 R!H 0 {4,S} + +R3OOR +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 R!H 0 {5,S} + +R3OOR_SS +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 R!H 0 {5,S} + +R3OOR_SSCO +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {CO} 0 {2,S}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 R!H 0 {5,S} + +R3OOR_SD +1 *1 {Cd,Cs} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 R!H 0 {5,S} + +R3OOR_DS +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 R!H 0 {5,S} + +R4OOR +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}}, {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis} 0 {3,{S,D}}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 R!H 0 {6,S} + +R4OOR_SSS +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 R!H 0 {6,S} + +R4OOR_SSSCO +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs} 0 {2,S}, {4,S} +4 {CO} 0 {3,S}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 R!H 0 {6,S} + +R4OOR_SSD +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 R!H 0 {6,S} + +R4OOR_SDS +1 *1 {Cd,Cs} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 R!H 0 {6,S} + +R4OOR_DSS +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 R!H 0 {6,S} + +R4OOR_DSD +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 R!H 0 {6,S} + +R5OOR +1 *1 {CO,Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {CO,Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,{S,D}} +3 {CO,Cd,Cs,Sid,Sis} 0 {2,{S,D}}, {4,{S,D}} +4 {CO,Cd,Cs,Sid,Sis} 0 {3,{S,D}}, {5,{S,D}} +5 {CO,Cd,Cs,Sid,Sis} 0 {4,{S,D}}, {6,S} +6. *2 O 0 {5,S}, {7,S} +7. *3 O 0 {6,S}, {8,S} +8. R!H 0 {7,S} + +R5OOR_SSSS +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 {Cd,Cs,CO} 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 R!H 0 {7,S} + +// The rates when CO is present on peroxyl group is quite different therefore a separate group is defined +R5OOR_SSSSCO +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs} 0 {2,S}, {4,S} +4 {Cd,Cs} 0 {3,S}, {5,S} +5 {CO} 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 R!H 0 {7,S} + +R5OOR_SSSD +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 Cd 0 {3,S}, {5,D} +5 Cd 0 {4,D}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 R!H 0 {7,S} + +R5OOR_SSDS +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 {Cd,Cs,CO} 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 R!H 0 {7,S} + +R5OOR_SDSS +1 *1 {Cd,Cs} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 {Cd,Cs,CO} 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 R!H 0 {7,S} + +R5OOR_DSSS +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 {Cd,Cs,CO} 0 {2,S}, {4,S} +4 {Cd,Cs,CO} 0 {3,S}, {5,S} +5 {Cd,Cs,CO} 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 R!H 0 {7,S} + +R5OOR_SDSD +1 *1 {Cd,Cs} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 Cd 0 {3,S}, {5,D} +5 Cd 0 {4,D}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 R!H 0 {7,S} + +R5OOR_DSDS +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 Cd 0 {4,S}, {6,S} +6 *2 O 0 {5,S}, {7,S} +7 *3 O 0 {6,S}, {8,S} +8 R!H 0 {7,S} -Cd_rad_in -1 *1 C 1 {2,D} {3,S} -2 *4 C 0 {1,D} -3 R 0 {1,S} - -Cd_pri_rad_in -1 *1 C 1 {2,D} {3,S} -2 *4 C 0 {1,D} -3 H 0 {1,S} - -Cd_sec_rad_in -1 *1 C 1 {2,D} {3,S} -2 *4 C 0 {1,D} -3 R!H 0 {1,S} - -Cd_rad_in/NonDeC -1 *1 C 1 {2,D} {3,S} -2 *4 C 0 {1,D} -3 Cs 0 {1,S} - -Cd_rad_in/NonDeO -1 *1 C 1 {2,D} {3,S} -2 *4 C 0 {1,D} -3 O 0 {1,S} - -Cd_rad_in/OneDe -1 *1 C 1 {2,D} {3,S} -2 *4 C 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} - -Cd_rad_out -1 *1 C 1 {2,S} {3,D} -2 *4 C 0 {1,S} -3 Cd 0 {1,D} +Y_rad_intra +1 *1 R 1 Cs_rad_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 *4 C 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} C_pri_rad_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 *4 C 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 *4 C 0 {1,S} C_sec_rad_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 *4 C 0 {1,S} -4 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 *4 C 0 {1,S} +4 {R!H} 0 {1,S} C_rad/H/NonDeC_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 *4 C 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 *4 C 0 {1,S} +4 Cs 0 {1,S} C_rad/H/NonDeO_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 *4 C 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 *4 C 0 {1,S} +4 O 0 {1,S} C_rad/H/OneDe_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 *4 C 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 *4 C 0 {1,S} C_ter_rad_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 *4 C 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 *4 C 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} C_rad/NonDeC_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 *4 C 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 *4 C 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/Cs3_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 *4 C 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 *4 C 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/NDMustO_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 *4 C 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 *4 C 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/OneDe_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 *4 C 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 *4 C 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/Cs2_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 *4 C 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 *4 C 0 {1,S} +4 Cs 0 {1,S} C_rad/ODMustO_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 *4 C 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 *4 C 0 {1,S} +4 O 0 {1,S} C_rad/TwoDe_intra -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 *4 C 0 {1,S} - -RnOOH -Union {R2OOH, R3OOH, R4OOH, R5OOH} - -RO1 -1 *1 {CO,Sid,Cs,Cd,Sis} 0 {2,{S,D}} {3,S} -2 *4 {Cd,Cs,CO,Sid,Sis} 0 {1,{S,D}} {3,S} -3 *2 O 0 {1,S} {2,S} - -RO3 -1 *1 {CO,Sid,Cs,Cd,Sis} 0 {2,{S,D}} {5,S} -2 *4 {Cd,Cs,CO,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,CO,Sid,Sis} 0 {2,{S,D}} {4,{S,D}} -4 {Cd,Cs,CO,Sid,Sis} 0 {3,{S,D}} {5,S} -5 *2 O 0 {1,S} {4,S} - -RO4 -1 *1 {CO,Sid,Cs,Cd,Sis} 0 {2,{S,D}} {6,S} -2 *4 {Cd,Cs,CO,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,CO,Sid,Sis} 0 {2,{S,D}} {4,{S,D}} -4 {Cd,Cs,CO,Sid,Sis} 0 {3,{S,D}} {5,{S,D}} -5 {Cd,Cs,CO,Sid,Sis} 0 {4,{S,D}} {6,S} -6 *2 O 0 {1,S} {5,S} - -RO -Union {RO1, RO2, RO3, RO4} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 *4 C 0 {1,S} -Y_rad_intra -1 *1 R 1 +Cd_rad_in +1 *1 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 R 0 {1,S} -RO2 -1 *1 {CO,Sid,Cs,Cd,Sis} 0 {2,{S,D}} {4,S} -2 *4 {Cd,Cs,CO,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,CO,Sid,Sis} 0 {2,{S,D}} {4,S} -4 *2 O 0 {1,S} {3,S} +Cd_pri_rad_in +1 *1 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 H 0 {1,S} -OH -1 H 0 {2,S} -2 *3 O 1 {1,S} +Cd_sec_rad_in +1 *1 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 {R!H} 0 {1,S} + +Cd_rad_in/NonDeC +1 *1 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Cs 0 {1,S} + +Cd_rad_in/NonDeO +1 *1 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 O 0 {1,S} + +Cd_rad_in/OneDe +1 *1 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +Cd_rad_out +1 *1 C 1 {2,S}, {3,D} +2 *4 C 0 {1,S} +3 Cd 0 {1,D} diff --git a/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/rateLibrary.txt b/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/rateLibrary.txt index 7807c45fde..55960cff27 100755 --- a/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/rateLibrary.txt @@ -1,17 +1,57 @@ -// The format for the data in this rate library +// rate library for f31: cyclic ether formation reaction +// original from rate_library_4.txt, Cath, 03/07/28 + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -812 RnOOH Y_rad_intra 300-1500 1.00e+11 0.00 0.00 10.00 0 0 0 0 0 -813 R2OOH_S C_pri_rad_intra 300-1500 3.98e+12 0.00 1.30 37.00 *1.2 0 0.3 3 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -814 R2OOH_S C_sec_rad_intra 300-1500 1.38e+12 0.00 1.30 37.00 *1.2 0 0.3 3 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -815 R2OOH_S C_ter_rad_intra 300-1500 3.09e+12 0.00 1.30 37.00 *1.2 0 0.3 3 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -816 R3OOH_SS C_pri_rad_intra 300-1500 4.47e+11 0.00 1.00 38.20 *1.74 0 0.1 3 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -817 R3OOH_SS C_sec_rad_intra 300-1500 2.04e+11 0.00 1.00 38.20 *1.74 0 0.1 3 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -818 R3OOH_SS C_ter_rad_intra 300-1500 3.31e+11 0.00 1.00 38.20 *1.74 0 0.1 3 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -819 R4OOH_SSS C_pri_rad_intra 300-1500 5.13e+10 0.00 0.00 14.80 *1.41 0 0 2 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -820 R4OOH_SSS C_sec_rad_intra 300-1500 3.63e+10 0.00 0.00 13.00 *1.41 0 0 2.5 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -821 R4OOH_SSS C_ter_rad_intra 300-1500 2.57e+10 0.00 0.00 11.50 *1.41 0 0 3 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -822 R2OOH_S Cs_rad_intra 300-1500 6.00e+11 0.00 0.00 22.00 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH -823 R3OOH_SS Cs_rad_intra 300-1500 7.50e+10 0.00 0.00 15.25 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH -824 R4OOH_SSS Cs_rad_intra 300-1500 9.38e+09 0.00 0.00 7.00 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH -825 R5OOH_SSSS Cs_rad_intra 300-1500 1.17e+09 0.00 0.00 1.80 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +//f31_intermolecular_HA + +// Catherina Wijaya Thesis, pg 159. + +812. RnOO Y_rad_intra 300-1500 1E+11 0 0 10 0 0 0 0 0 + +//No. RnOOH Y_rad_intra Temp. A n a E0 A Dn Da DE0 Rank Comments +813. R2OOH_S C_pri_rad_intra 300-1500 3.98E+12 0 1.3 37.0 *1.20 0 0.3 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +814. R2OOH_S C_sec_rad_intra 300-1500 1.38E+12 0 1.3 37.0 *1.20 0 0.3 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +815. R2OOH_S C_ter_rad_intra 300-1500 3.09E+12 0 1.3 37.0 *1.20 0 0.3 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +816. R3OOH_SS C_pri_rad_intra 300-1500 4.47E+11 0 1.0 38.2 *1.74 0 0.1 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +817. R3OOH_SS C_sec_rad_intra 300-1500 2.04E+11 0 1.0 38.2 *1.74 0 0.1 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +818. R3OOH_SS C_ter_rad_intra 300-1500 3.31E+11 0 1.0 38.2 *1.74 0 0.1 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +819. R4OOH_SSS C_pri_rad_intra 300-1500 5.13E+10 0 0 14.8 *1.41 0 0 2.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +820. R4OOH_SSS C_sec_rad_intra 300-1500 3.63E+10 0 0 13.0 *1.41 0 0 2.5 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +821. R4OOH_SSS C_ter_rad_intra 300-1500 2.57E+10 0 0 11.5 *1.41 0 0 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +822. R2OOH_S Cs_rad_intra 300-1500 6.00E+11 0 0 22.000 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +823. R3OOH_SS Cs_rad_intra 300-1500 7.50E+10 0 0 15.250 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +824. R4OOH_SSS Cs_rad_intra 300-1500 9.38E+09 0 0 7.000 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +825. R5OOH_SSSS Cs_rad_intra 300-1500 1.17E+09 0 0 1.800 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +826. R5OOH_SSSSCO Cs_rad_intra 300-1500 1.27E+08 0.77 0 18.73 0 0 0 0 5 CBS-QB3 Including treatment of hindered rotor (SSM) +827. R2OOH_SCO Cs_rad_intra 300-1500 6.92E+15 -0.53 0 24.34 0 0 0 0 5 CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA) +828. R4OOH_SSSCO Cs_rad_intra 300-1500 1.27E+08 0.77 0 18.73 0 0 0 0 0 Estimate (Same as 5 memebered ring) +829. R3OOH_SSCO Cs_rad_intra 300-1500 1.27E+08 0.77 0 18.73 0 0 0 0 0 Estimate (Same as 5 memebered ring) + +// Added by Amrit Jalan for RnOOR -> RO + OR. Kinetics assumed to be same as RnOOH with the same index number. +813. R2OOR_S C_pri_rad_intra 300-1500 3.98E+12 0 1.3 37.0 *1.20 0 0.3 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +814. R2OOR_S C_sec_rad_intra 300-1500 1.38E+12 0 1.3 37.0 *1.20 0 0.3 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +815. R2OOR_S C_ter_rad_intra 300-1500 3.09E+12 0 1.3 37.0 *1.20 0 0.3 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +816. R3OOR_SS C_pri_rad_intra 300-1500 4.47E+11 0 1.0 38.2 *1.74 0 0.1 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +817. R3OOR_SS C_sec_rad_intra 300-1500 2.04E+11 0 1.0 38.2 *1.74 0 0.1 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +818. R3OOR_SS C_ter_rad_intra 300-1500 3.31E+11 0 1.0 38.2 *1.74 0 0.1 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +819. R4OOR_SSS C_pri_rad_intra 300-1500 5.13E+10 0 0 14.8 *1.41 0 0 2.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +820. R4OOR_SSS C_sec_rad_intra 300-1500 3.63E+10 0 0 13.0 *1.41 0 0 2.5 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +821. R4OOR_SSS C_ter_rad_intra 300-1500 2.57E+10 0 0 11.5 *1.41 0 0 3.0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. +822. R2OOR_S Cs_rad_intra 300-1500 6.00E+11 0 0 22.000 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +823. R3OOR_SS Cs_rad_intra 300-1500 7.50E+10 0 0 15.250 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +824. R4OOR_SSS Cs_rad_intra 300-1500 9.38E+09 0 0 7.000 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +825. R5OOR_SSSS Cs_rad_intra 300-1500 1.17E+09 0 0 1.800 0 0 0 0 5 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +826. R5OOR_SSSSCO Cs_rad_intra 300-1500 1.27E+08 0.77 0 18.73 0 0 0 0 5 CBS-QB3 Including treatment of hindered rotor (SSM) +827. R2OOR_SCO Cs_rad_intra 300-1500 6.92E+15 -0.53 0 24.34 0 0 0 0 5 CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA) +828. R4OOR_SSSCO Cs_rad_intra 300-1500 1.27E+08 0.77 0 18.73 0 0 0 0 0 Estimate (Same as 5 memebered ring) +829. R3OOR_SSCO Cs_rad_intra 300-1500 1.27E+08 0.77 0 18.73 0 0 0 0 0 Estimate (Same as 5 memebered ring) + +// Added by AG Vandeputte +830. R2OOJ_S C_pri_rad_intra 300-1500 1.62E+09 1.10 0 31.9 0 0 0 0 5 AG Vandeputte, BMK/cbsb7 +831. R2OOJ_S C_pri_rad_intra 300-1500 1.61E+09 1.09 0 29.9 0 0 0 0 5 AG Vandeputte, BMK/cbsb7 +832. R2OOJ_S C_rad/H/NonDeC_intra 300-1500 3.27E+09 1.06 0 31.0 0 0 0 0 5 AG Vandeputte, BMK/cbsb7 + + + diff --git a/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/reactionAdjList.txt index 1e0ed81843..f7f6841d04 100755 --- a/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/reactionAdjList.txt @@ -1,11 +1,22 @@ -RnOOH -> RO + OH +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Nov. 18, 2002 // +// // +////////////////////////////////////////////////////// + + +// f31 Cyclic Ether Formation + +RnOO -> RO + OR forward -reverse: Cyclic_Ether_Formation_reverse +reverse(f32): OH+CyclicEther_Form_Alkyl-hydroperoxyl Actions 1 -(1) BREAK_BOND {*2,S,*3} -(2) FORM_BOND {*1,S,*2} -(3) GAIN_RADICAL {*3,1} -(4) LOSE_RADICAL {*1,1} +(1) BREAK_BOND {*2,S,*3} +(2) FORM_BOND {*1,S,*2} +(3) GAIN_RADICAL {*3,1} +(4) LOSE_RADICAL {*1,1} diff --git a/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/tree.txt b/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/tree.txt index 9a0cc3b102..02f373b03b 100755 --- a/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/tree.txt +++ b/output/RMG_database/kinetics_groups/Cyclic_Ether_Formation/tree.txt @@ -1,50 +1,92 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Cyclic_Ether_Formation tree -// -//////////////////////////////////////////////////////////////////////////////// +//C.D.W., S.R., J.S. (1/17/03) +//cyclic ether formation from QOOR +//QOOR --> QO + OR -L1: RnOOH - L2: R2OOH - L3: R2OOH_S - L3: R2OOH_D - L2: R3OOH - L3: R3OOH_SS - L3: R3OOH_SD - L3: R3OOH_DS - L2: R4OOH - L3: R4OOH_SSS - L3: R4OOH_SSD - L3: R4OOH_SDS - L3: R4OOH_DSS - L3: R4OOH_DSD - L2: R5OOH - L3: R5OOH_SSSS - L3: R5OOH_SSSD - L3: R5OOH_SSDS - L3: R5OOH_SDSS - L3: R5OOH_DSSS - L3: R5OOH_SDSD - L3: R5OOH_DSDS +//f31_cyclic_ether_form + +L1: RnOO + L2: R2OO + L3: R2OOH + L4: R2OOH_S + L4: R2OOH_SCO + L4: R2OOH_D + L3: R2OOR + L4: R2OOR_S + L4: R2OOR_SCO + L4: R2OOR_D + L3: R2OOJ + L4: R2OOJ_S + L2: R3OO + L3: R3OOH + L4: R3OOH_SS + L4: R3OOH_SSCO + L4: R3OOH_SD + L4: R3OOH_DS + L3: R3OOR + L4: R3OOR_SS + L4: R3OOR_SSCO + L4: R3OOR_SD + L4: R3OOR_DS + L3: R3OOJ + L2: R4OO + L3: R4OOH + L4: R4OOH_SSS + L4: R4OOH_SSSCO + L4: R4OOH_SSD + L4: R4OOH_SDS + L4: R4OOH_DSS + L4: R4OOH_DSD + L3: R4OOR + L4: R4OOR_SSS + L4: R4OOR_SSSCO + L4: R4OOR_SSD + L4: R4OOR_SDS + L4: R4OOR_DSS + L4: R4OOR_DSD + L3: R4OOJ + L2: R5OO + L3: R5OOH + L4: R5OOH_SSSS + L4: R5OOH_SSSSCO + L4: R5OOH_SSSD + L4: R5OOH_SSDS + L4: R5OOH_SDSS + L4: R5OOH_DSSS + L4: R5OOH_SDSD + L4: R5OOH_DSDS + L3: R5OOR + L4: R5OOR_SSSS + L4: R5OOR_SSSSCO + L4: R5OOR_SSSD + L4: R5OOR_SSDS + L4: R5OOR_SDSS + L4: R5OOR_DSSS + L4: R5OOR_SDSD + L4: R5OOR_DSDS + L3: R5OOJ + L1: Y_rad_intra - L2: Cd_rad_in - L3: Cd_pri_rad_in - L3: Cd_sec_rad_in - L4: Cd_rad_in/NonDeC - L4: Cd_rad_in/NonDeO - L4: Cd_rad_in/OneDe - L2: Cd_rad_out - L2: Cs_rad_intra - L3: C_pri_rad_intra - L3: C_sec_rad_intra - L4: C_rad/H/NonDeC_intra - L4: C_rad/H/NonDeO_intra - L4: C_rad/H/OneDe_intra - L3: C_ter_rad_intra - L4: C_rad/NonDeC_intra - L5: C_rad/Cs3_intra - L5: C_rad/NDMustO_intra - L4: C_rad/OneDe_intra - L5: C_rad/Cs2_intra - L5: C_rad/ODMustO_intra - L4: C_rad/TwoDe_intra + L2: Cs_rad_intra + L3: C_pri_rad_intra + L3: C_sec_rad_intra + L4: C_rad/H/NonDeC_intra + L4: C_rad/H/NonDeO_intra + L4: C_rad/H/OneDe_intra + L3: C_ter_rad_intra + L4: C_rad/NonDeC_intra + L5: C_rad/Cs3_intra + L5: C_rad/NDMustO_intra + L4: C_rad/OneDe_intra + L5: C_rad/Cs2_intra + L5: C_rad/ODMustO_intra + L4: C_rad/TwoDe_intra + + L2: Cd_rad_in + L3: Cd_pri_rad_in + L3: Cd_sec_rad_in + L4: Cd_rad_in/NonDeC + L4: Cd_rad_in/NonDeO + L4: Cd_rad_in/OneDe + L2: Cd_rad_out + + diff --git a/output/RMG_database/kinetics_groups/Diels_alder_addition/comments.rst b/output/RMG_database/kinetics_groups/Diels_alder_addition/comments.rst index 767a24da31..3dcffa6058 100644 --- a/output/RMG_database/kinetics_groups/Diels_alder_addition/comments.rst +++ b/output/RMG_database/kinetics_groups/Diels_alder_addition/comments.rst @@ -1,194 +1,206 @@ -------- -General -------- - - ------- -589 ------- - - ------- -590 ------- -[198] Huybrechts, G.; Luyckx, L.; Vandenboom, T.; Van Mele, B. Int. J. Chem. Kinet. 1977, 9, 283. -(E)-CH2=CHCH=CH2 + (E)-CH2=CHCH=CH2 --> 4-vinylcyclohexene - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.59 atm. - ------- -591 ------- -[198] Huybrechts, G.; Luyckx, L.; Vandenboom, T.; Van Mele, B. Int. J. Chem. Kinet. 1977, 9, 283. -(E)-CH2=CHCH=CH2 + (E)-CH2=CHCH=CH2 --> 4-vinylcyclohexene - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.59 atm. - ------- -592 ------- -[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. -(Z)-CH3CH=CHCHO + (E)-CH2=CHCH=CH2 --> 3-cyclohexene-1-carboxaldehyde,6-methyl - -Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm - ------- -593 ------- -[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. -(Z)-CH3CH=CHCHO + (E)-CH2=CHCH=CH2 --> 3-cyclohexene-1-carboxaldehyde,6-methyl - -Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm - ------- -594 ------- -[199] Simmie, J. M. Int. J. Chem. Kinet. 1978, 10, 227. -CH2=C(CH3)CH=CH2 + C2H4 --> 1-methyl-cyclohexane - -Data derived from fitting to a complex mechanism. Excitation: thermal. Analysis: GC. Presure 2.50 atm - ------- -595 ------- -[199] Simmie, J. M. Int. J. Chem. Kinet. 1978, 10, 227. -CH2=C(CH3)CH=CH2 + C2H4 --> 1-methyl-cyclohexane - -Data derived from fitting to a complex mechanism. Excitation: thermal. Analysis: GC. Presure 2.50 atm - ------- -596 ------- -[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. -CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl - -Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm - ------- -597 ------- -[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. -CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl - -Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm - ------- -598 ------- -[109] Huybrechts, G.; Rigaux, D.; Vankeerberghen, J.; Van Mele, B. Int. J. Chem. Kinet. 1980, 12, 253. -1,3-cyclohexadiene + C2H4 --> bicyclo[2.2.2]oct-2-ene - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.05-0.25 atm. - ------- -599 ------- -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. - ------- -600 ------- -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. - ------- -601 ------- -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + 1-C4H8 --> bicyclo[2.2.2]oct-2-ene,5-ETHYL-(1alpha, 4alpha, 5beta) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. - ------- -602 ------- -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + 1-C4H8 --> bicyclo[2.2.2]oct-2-ene,5-ETHYL-(1alpha, 4alpha, 5alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. - ------- -603 ------- -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + (CH3)2CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-(1-METHYLETHYL)-(1alpha, 4alpha, 5beta) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. - ------- -604 ------- -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + (CH3)2CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-(1-METHYLETHYL)-(1alpha, 4alpha, 5alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. - ------- -605 ------- -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. - ------- -606 ------- -[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. -1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. - ------- -607 ------- -[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. -1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2beta, 4alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. - ------- -608 ------- -[111] Huybrechts, G.;Hubin, Y.; Narmon, M.; Van Mele, B. Int. J. Chem. Kinet. 1982, 14, 259. -1,3-cyclohexadiene + (E)CH2=CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-ethenyl(1alpha, 4alpha, 5alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.15-0.64 atm. - ------- -609 ------- -[111] Huybrechts, G.;Hubin, Y.; Narmon, M.; Van Mele, B. Int. J. Chem. Kinet. 1982, 14, 259. -1,3-cyclohexadiene + (E)CH2=CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-ethenyl(1alpha, 4alpha, 5beta) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.15-0.64 atm. - ------- -610 ------- -[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. -1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. - ------- -611 ------- -[200] Benford, G. A.; Wassermann, A. J. Chem. Soc. 1939, 362. -Cyclopentadiene + cyclopentadiene --> Tricyclo[5.2.1.02,6]deca-c,8-diene. - -Absolute value measured directly using thermal excitation technique and mass spectrometry. Pressure 0.20-0.97 atm. - ------- -612 ------- -[200] Benford, G. A.; Wassermann, A. J. Chem. Soc. 1939, 362. -Cyclopentadiene + cyclopentadiene --> Tricyclo[5.2.1.02,6]deca-c,8-diene. - -Absolute value measured directly using thermal excitation technique and mass spectrometry. Pressure 0.20-0.97 atm. - + +--- +590 +--- +[198] Huybrechts, G.; Luyckx, L.; Vandenboom, T.; Van Mele, B. Int. J. Chem. Kinet. 1977, 9, 283. +(E)-CH2=CHCH=CH2 + (E)-CH2=CHCH=CH2 --> 4-vinylcyclohexene + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.59 atm. + + +--- +591 +--- +[198] Huybrechts, G.; Luyckx, L.; Vandenboom, T.; Van Mele, B. Int. J. Chem. Kinet. 1977, 9, 283. +(E)-CH2=CHCH=CH2 + (E)-CH2=CHCH=CH2 --> 4-vinylcyclohexene + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.59 atm. + + +--- +592 +--- +[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. +(Z)-CH3CH=CHCHO + (E)-CH2=CHCH=CH2 --> 3-cyclohexene-1-carboxaldehyde,6-methyl + +Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm + + +--- +593 +--- +[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. +(Z)-CH3CH=CHCHO + (E)-CH2=CHCH=CH2 --> 3-cyclohexene-1-carboxaldehyde,6-methyl + +Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm + + +--- +594 +--- +[199] Simmie, J. M. Int. J. Chem. Kinet. 1978, 10, 227. +CH2=C(CH3)CH=CH2 + C2H4 --> 1-methyl-cyclohexane + +Data derived from fitting to a complex mechanism. Excitation: thermal. Analysis: GC. Presure 2.50 atm + + +--- +595 +--- +[199] Simmie, J. M. Int. J. Chem. Kinet. 1978, 10, 227. +CH2=C(CH3)CH=CH2 + C2H4 --> 1-methyl-cyclohexane + +Data derived from fitting to a complex mechanism. Excitation: thermal. Analysis: GC. Presure 2.50 atm + + +--- +596 +--- +[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. +CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl + +Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm + + +--- +597 +--- +[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. +CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl + +Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm + + +--- +598 +--- +[109] Huybrechts, G.; Rigaux, D.; Vankeerberghen, J.; Van Mele, B. Int. J. Chem. Kinet. 1980, 12, 253. +1,3-cyclohexadiene + C2H4 --> bicyclo[2.2.2]oct-2-ene + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.05-0.25 atm. + + +--- +599 +--- +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. + + +--- +600 +--- +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5alpha) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. + + +--- +601 +--- +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + 1-C4H8 --> bicyclo[2.2.2]oct-2-ene,5-ETHYL-(1alpha, 4alpha, 5beta) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. + + +--- +602 +--- +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + 1-C4H8 --> bicyclo[2.2.2]oct-2-ene,5-ETHYL-(1alpha, 4alpha, 5alpha) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. + + +--- +603 +--- +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + (CH3)2CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-(1-METHYLETHYL)-(1alpha, 4alpha, 5beta) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. + + +--- +604 +--- +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + (CH3)2CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-(1-METHYLETHYL)-(1alpha, 4alpha, 5alpha) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. + + +--- +605 +--- +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. + + +--- +606 +--- +[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. +1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. + + +--- +607 +--- +[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. +1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2beta, 4alpha) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. + + +--- +608 +--- +[111] Huybrechts, G.;Hubin, Y.; Narmon, M.; Van Mele, B. Int. J. Chem. Kinet. 1982, 14, 259. +1,3-cyclohexadiene + (E)CH2=CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-ethenyl(1alpha, 4alpha, 5alpha) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.15-0.64 atm. + + +--- +609 +--- +[111] Huybrechts, G.;Hubin, Y.; Narmon, M.; Van Mele, B. Int. J. Chem. Kinet. 1982, 14, 259. +1,3-cyclohexadiene + (E)CH2=CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-ethenyl(1alpha, 4alpha, 5beta) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.15-0.64 atm. + + +--- +610 +--- +[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. +1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. + + +--- +611 +--- +[200] Benford, G. A.; Wassermann, A. J. Chem. Soc. 1939, 362. +Cyclopentadiene + cyclopentadiene --> Tricyclo[5.2.1.02,6]deca-c,8-diene. + +Absolute value measured directly using thermal excitation technique and mass spectrometry. Pressure 0.20-0.97 atm. + + +--- +612 +--- +[200] Benford, G. A.; Wassermann, A. J. Chem. Soc. 1939, 362. +Cyclopentadiene + cyclopentadiene --> Tricyclo[5.2.1.02,6]deca-c,8-diene. + +Absolute value measured directly using thermal excitation technique and mass spectrometry. Pressure 0.20-0.97 atm. diff --git a/output/RMG_database/kinetics_groups/Diels_alder_addition/dictionary.txt b/output/RMG_database/kinetics_groups/Diels_alder_addition/dictionary.txt index 674ed8c462..5351a9669b 100755 --- a/output/RMG_database/kinetics_groups/Diels_alder_addition/dictionary.txt +++ b/output/RMG_database/kinetics_groups/Diels_alder_addition/dictionary.txt @@ -1,728 +1,686 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Diels_alder_addition dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//F19: diels-Alder reaction + +diene_out +Union {diene_unsub_unsub_out,diene_unsub_monosub_out,diene_unsub_disub_out,diene_monosub_monosub_out,diene_monosub_disub_out,diene_disub_disub_out,diene_5ring_out} diene_unsub_unsub_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 H 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {4,S} +8 H 0 {4,S} diene_unsub_monosub_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 R!H 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {4,S} +8 {R!H} 0 {4,S} diene_unsub_monosubNd_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 {Cs,O} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {4,S} +8 {Cs,O} 0 {4,S} diene_unsub_monosubDe_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {4,S} +8 {Cd,Ct,Cb,CO} 0 {4,S} diene_unsub_disub_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 R!H 0 {4,S} -8 R!H 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 {R!H} 0 {4,S} +8 {R!H} 0 {4,S} diene_unsub_disubNd2_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cs,O} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 {Cs,O} 0 {4,S} +8 {Cs,O} 0 {4,S} diene_unsub_disubNdDe_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 {Cs,O} 0 {4,S} +8 {Cd,Ct,Cb,CO} 0 {4,S} diene_unsub_disubDe2_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {4,S} +8 {Cd,Ct,Cb,CO} 0 {4,S} diene_monosub_monosub_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 R!H 0 {1,S} -7 R!H 0 {4,S} -8 H 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 *7 {R!H} 0 {1,S} +7 *8 {R!H} 0 {4,S} +8 H 0 {4,S} diene_monosubNd_monosubNd_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} -8 H 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} +8 H 0 {4,S} diene_monosubNd_monosubDe_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {4,S} -8 H 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cd,Ct,Cb,CO} 0 {4,S} +8 H 0 {4,S} diene_monosubDe_monosubDe_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {4,S} -8 H 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 *7 {Cd,Ct,Cb,CO} 0 {1,S} +7 *8 {Cd,Ct,Cb,CO} 0 {4,S} +8 H 0 {4,S} diene_monosub_disub_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 R!H 0 {1,S} -7 R!H 0 {4,S} -8 R!H 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 *7 {R!H} 0 {1,S} +7 *8 {R!H} 0 {4,S} +8 *9 {R!H} 0 {4,S} diene_monosubNd_disubNd2_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cs,O} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} +8 *9 {Cs,O} 0 {4,S} diene_monosubNd_disubNdDe_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} +8 *9 {Cd,Ct,Cb,CO} 0 {4,S} diene_monosubNd_disubDe2_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 *7 {Cs,O} 0 {1,S} +7 *8 {Cd,Ct,Cb,CO} 0 {4,S} +8 *9 {Cd,Ct,Cb,CO} 0 {4,S} diene_monosubDe_disubNd2_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cs,O} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 *7 {Cd,Ct,Cb,CO} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} +8 *9 {Cs,O} 0 {4,S} diene_monosubDe_disubNdDe_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 *7 {Cd,Ct,Cb,CO} 0 {1,S} +7 *8 {Cs,O} 0 {4,S} +8 *9 {Cd,Ct,Cb,CO} 0 {4,S} diene_monosubDe_disubDe2_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 H 0 {1,S} +6 *7 {Cd,Ct,Cb,CO} 0 {1,S} +7 *8 {Cd,Ct,Cb,CO} 0 {4,S} +8 *9 {Cd,Ct,Cb,CO} 0 {4,S} diene_disub_disub_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 R!H 0 {1,S} -6 R!H 0 {1,S} -7 R!H 0 {4,S} -8 R!H 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 *7 {R!H} 0 {1,S} +6 *8 {R!H} 0 {1,S} +7 *9 {R!H} 0 {4,S} +8 *10 {R!H} 0 {4,S} diene_disubNd2_disubNd2_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 {Cs,O} 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {4,S} -8 {Cs,O} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 *7 {Cs,O} 0 {1,S} +6 *8 {Cs,O} 0 {1,S} +7 *9 {Cs,O} 0 {4,S} +8 *10 {Cs,O} 0 {4,S} diene_disubNd2_disubDe_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 {Cs,O} 0 {1,S} -6 {Cs,O} 0 {1,S} -7 R!H 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 *7 {Cs,O} 0 {1,S} +6 *8 {Cs,O} 0 {1,S} +7 *9 {R!H} 0 {4,S} +8 *10 {Cd,Ct,Cb,CO} 0 {4,S} diene_disubDe_disubDe_out -1 *3 Cd 0 {2,D} {5,S} {6,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {3,D} {7,S} {8,S} -5 R!H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 R!H 0 {4,S} -8 {Cd,Ct,Cb,CO} 0 {4,S} +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {7,S}, {8,S} +5 *7 {R!H} 0 {1,S} +6 *8 {Cd,Ct,Cb,CO} 0 {1,S} +7 *9 {R!H} 0 {4,S} +8 *10 {Cd,Ct,Cb,CO} 0 {4,S} + +diene_5ring_out +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {6,S}, {7,S} +5 *7 R 0 {1,S} +6 *8 C 0 {1,S} {4,S} +7 *9 R 0 {4,S} + +diene_5ring_H_H_out +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {6,S}, {7,S} +5 *7 H 0 {1,S} +6 *8 C 0 {1,S} {4,S} +7 *9 H 0 {4,S} + +diene_5ring_H_Nd_out +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {6,S}, {7,S} +5 *7 H 0 {1,S} +6 *8 C 0 {1,S} {4,S} +7 *9 {Cs,O} 0 {4,S} + +diene_5ring_Nd_Nd_out +1 *3 Cd 0 {2,D}, {5,S}, {6,S} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *6 Cd 0 {3,D}, {6,S}, {7,S} +5 *7 {Cs,O} 0 {1,S} +6 *8 C 0 {1,S} {4,S} +7 *9 {Cs,O} 0 {4,S} + +diene_in +1 *4 Cd 0 {2,S} +2 *5 Cd 0 {1,S} diene_in_2H -1 *4 Cd 0 {2,S} {3,S} -2 *5 Cd 0 {1,S} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} +1 *4 Cd 0 {2,S} {3,S} +2 *5 Cd 0 {1,S} {4,S} +3 H 0 {1,S} +4 H 0 {2,S} diene_in_HNd -1 *4 Cd 0 {2,S} {3,S} -2 *5 Cd 0 {1,S} {4,S} -3 H 0 {1,S} -4 {Cs,O} 0 {2,S} - -diene_in_HDe -1 *4 Cd 0 {2,S} {3,S} -2 *5 Cd 0 {1,S} {4,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *4 Cd 0 {2,S} {3,S} +2 *5 Cd 0 {1,S} {4,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} diene_in_NdH -1 *4 Cd 0 {2,S} {3,S} -2 *5 Cd 0 {1,S} {4,S} -3 {Cs,O} 0 {1,S} -4 H 0 {2,S} +1 *4 Cd 0 {2,S} {3,S} +2 *5 Cd 0 {1,S} {4,S} +3 {Cs,O} 0 {1,S} +4 H 0 {2,S} + +diene_in_HDe +1 *4 Cd 0 {2,S} {3,S} +2 *5 Cd 0 {1,S} {4,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} diene_in_DeH -1 *4 Cd 0 {2,S} {3,S} -2 *5 Cd 0 {1,S} {4,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {2,S} +1 *4 Cd 0 {2,S} {3,S} +2 *5 Cd 0 {1,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} diene_in_Nd2 -1 *4 Cd 0 {2,S} {3,S} -2 *5 Cd 0 {1,S} {4,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {2,S} +1 *4 Cd 0 {2,S} {3,S} +2 *5 Cd 0 {1,S} {4,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {2,S} diene_in_NdDe -1 *4 Cd 0 {2,S} {3,S} -2 *5 Cd 0 {1,S} {4,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *4 Cd 0 {2,S} {3,S} +2 *5 Cd 0 {1,S} {4,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} diene_in_DeNd -1 *4 Cd 0 {2,S} {3,S} -2 *5 Cd 0 {1,S} {4,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {2,S} +1 *4 Cd 0 {2,S} {3,S} +2 *5 Cd 0 {1,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {2,S} diene_in_De2 -1 *4 Cd 0 {2,S} {3,S} -2 *5 Cd 0 {1,S} {4,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *4 Cd 0 {2,S} {3,S} +2 *5 Cd 0 {1,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} + +ene +1 *1 Cd 0 {2,D} +2 *2 Cd 0 {1,D} ene_unsub_unsub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} ene_unsub_monosub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} ene_2H_HNd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} ene_2H_HDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_monosub_unsub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 R!H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} ene_HNd_2H -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} ene_HDe_2H -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} ene_monosub_monosub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 R!H 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} ene_HNd_HNd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} ene_HNd_HDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_HDe_HNd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} ene_HDe_HDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_unsub_disub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} ene_2H_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} ene_2H_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_2H_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_disub_unsub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} ene_Nd2_2H -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} ene_NdDe_2H -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} ene_De2_2H -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} ene_monosub_disub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 R!H 0 {1,S} -4 H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {R!H} 0 {1,S} +4 H 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} ene_HNd_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} ene_HNd_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_HNd_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_HDe_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} ene_HDe_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_HDe_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_disub_monosub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 H 0 {2,S} +6 {R!H} 0 {2,S} ene_Nd2_HNd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} ene_Nd2_HDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_NdDe_HNd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} ene_NdDe_HDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_De2_HNd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cs,O} 0 {2,S} ene_De2_HDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_disub_disub -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {2,S} +6 {R!H} 0 {2,S} ene_Nd2_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} ene_Nd2_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_Nd2_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_NdDe_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} ene_NdDe_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_NdDe_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_De2_Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cs,O} 0 {2,S} ene_De2_NdDe -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} ene_De2_De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -diene_in -1 *4 Cd 0 {2,S} -2 *5 Cd 0 {1,S} +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cd 0 {1,D}, {5,S}, {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} -diene_out -Union {diene_unsub_unsub_out, diene_unsub_monosub_out, diene_unsub_disub_out, diene_monosub_monosub_out, diene_monosub_disub_out, diene_disub_disub_out} - -Six_Ring2 -1 *3 Cs 0 {3,S} {5,S} {7,S} {8,S} -2 *6 Cs 0 {4,S} {6,S} {9,S} {10,S} -3 *1 Cs 0 {1,S} {4,S} -4 *2 Cs 0 {2,S} {3,S} -5 *4 {CO,Cd} 0 {1,S} {6,D} -6 *5 {CO,Cd} 0 {2,S} {5,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 R!H 0 {2,S} - -Six_Ring6 -1 *3 Cs 0 {3,S} {5,S} {7,S} {8,S} -2 *6 Cs 0 {4,S} {6,S} {9,S} {10,S} -3 *1 Cs 0 {1,S} {4,S} -4 *2 Cs 0 {2,S} {3,S} -5 *4 {CO,Cd} 0 {1,S} {6,D} -6 *5 {CO,Cd} 0 {2,S} {5,D} -7 R!H 0 {1,S} -8 R!H 0 {1,S} -9 R!H 0 {2,S} -10 R!H 0 {2,S} - -Six_Ring -Union {Six_Ring1, Six_Ring2, Six_Ring3, Six_Ring4, Six_Ring5, Six_Ring6} - -Six_Ring3 -1 *3 Cs 0 {3,S} {5,S} {7,S} {8,S} -2 *6 Cs 0 {4,S} {6,S} {9,S} {10,S} -3 *1 Cs 0 {1,S} {4,S} -4 *2 Cs 0 {2,S} {3,S} -5 *4 {CO,Cd} 0 {1,S} {6,D} -6 *5 {CO,Cd} 0 {2,S} {5,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 R!H 0 {2,S} -10 R!H 0 {2,S} - -Six_Ring1 -1 *3 Cs 0 {3,S} {5,S} {7,S} {8,S} -2 *6 Cs 0 {4,S} {6,S} {9,S} {10,S} -3 *1 Cs 0 {1,S} {4,S} -4 *2 Cs 0 {2,S} {3,S} -5 *4 {CO,Cd} 0 {1,S} {6,D} -6 *5 {CO,Cd} 0 {2,S} {5,D} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} - -Six_Ring4 -1 *3 Cs 0 {3,S} {5,S} {7,S} {8,S} -2 *6 Cs 0 {4,S} {6,S} {9,S} {10,S} -3 *1 Cs 0 {1,S} {4,S} -4 *2 Cs 0 {2,S} {3,S} -5 *4 {CO,Cd} 0 {1,S} {6,D} -6 *5 {CO,Cd} 0 {2,S} {5,D} -7 H 0 {1,S} -8 R!H 0 {1,S} -9 R!H 0 {2,S} -10 H 0 {2,S} - -Six_Ring5 -1 *3 Cs 0 {3,S} {5,S} {7,S} {8,S} -2 *6 Cs 0 {4,S} {6,S} {9,S} {10,S} -3 *1 Cs 0 {1,S} {4,S} -4 *2 Cs 0 {2,S} {3,S} -5 *4 {CO,Cd} 0 {1,S} {6,D} -6 *5 {CO,Cd} 0 {2,S} {5,D} -7 H 0 {1,S} -8 R!H 0 {1,S} -9 R!H 0 {2,S} -10 R!H 0 {2,S} - -ene -1 *1 Cd 0 {2,D} -2 *2 Cd 0 {1,D} diff --git a/output/RMG_database/kinetics_groups/Diels_alder_addition/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/Diels_alder_addition/forbiddenGroups.txt index 47bd358558..17e0a94644 100644 --- a/output/RMG_database/kinetics_groups/Diels_alder_addition/forbiddenGroups.txt +++ b/output/RMG_database/kinetics_groups/Diels_alder_addition/forbiddenGroups.txt @@ -1,18 +1,11 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// dictionary -// -//////////////////////////////////////////////////////////////////////////////// - threeMemberedRing_2342 -1 *3 Cd 0 {2,D} -2 *4 Cd 0 {1,D} {3,S} {4,S} -3 *5 Cd 0 {2,S} {4,D} -4 *6 Cd 0 {2,S} {3,D} +1 *3 Cd 0 {2,D} +2 *4 Cd 0 {1,D} {3,S} {4,S} +3 *5 Cd 0 {2,S} {4,D} +4 *6 Cd 0 {3,D} {2,S} threeMemberedRing_3213 -1 *3 Cd 0 {2,D} {3,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {1,S} {2,S} {4,D} -4 *6 Cd 0 {3,D} - +1 *3 Cd 0 {2,D} {3,S} +2 *4 Cd 0 {1,D} {3,S} +3 *5 Cd 0 {2,S} {4,D} {1,S} +4 *6 Cd 0 {3,D} \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/Diels_alder_addition/rateLibrary.txt b/output/RMG_database/kinetics_groups/Diels_alder_addition/rateLibrary.txt index 01dbbb2ecd..1585b49d25 100755 --- a/output/RMG_database/kinetics_groups/Diels_alder_addition/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/Diels_alder_addition/rateLibrary.txt @@ -1,27 +1,44 @@ -// The format for the data in this rate library +// rate library for f19: diels-Alder reaction + +// JS, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -589 diene_out diene_in ene 300-1500 5.00e+09 0.00 0.00 0.00 0 0 0 0 0 default -590 diene_unsub_unsub_out diene_in_2H ene_2H_HDe 464-557 8.91e+09 0.00 0.00 24.44 0 0 0 0 3 Huybrechts et al. [198] -591 diene_unsub_unsub_out diene_in_2H ene_HDe_2H 464-557 8.91e+09 0.00 0.00 24.44 0 0 0 0 3 Huybrechts et al. [198] -592 diene_unsub_unsub_out diene_in_2H ene_HNd_HDe 515-572 8.99e+08 0.00 0.00 22.06 0 0 0 0 3 Kistiakowsky et al [112] -593 diene_unsub_unsub_out diene_in_2H ene_HDe_HNd 515-572 8.99e+08 0.00 0.00 22.06 0 0 0 0 3 Kistiakowsky et al [112] -594 diene_unsub_unsub_out diene_in_HNd ene_unsub_unsub 1000-1180 1.32e+11 0.00 0.00 29.61 0 0 0 0 4 Simmie [199] -595 diene_unsub_unsub_out diene_in_NdH ene_unsub_unsub 1000-1180 1.32e+11 0.00 0.00 29.61 0 0 0 0 4 Simmie [199] -596 diene_unsub_unsub_out diene_in_HNd ene_HDe_2H 492-606 1.02e+09 0.00 0.00 18.70 0 0 0 0 3 Kistiakowsky et al [112] -597 diene_unsub_unsub_out diene_in_NdH ene_2H_HDe 492-606 1.02e+09 0.00 0.00 18.70 0 0 0 0 3 Kistiakowsky et al [112] -598 diene_monosubNd_monosubNd_out diene_in_2H ene_unsub_unsub 450-592 4.57e+09 0.00 0.00 26.03 *1.05 0 0 0 3 Huybrechts et al. [109] -599 diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 488-606 1.12e+09 0.00 0.00 26.63 *1.12 0 0 0 3 Huybrechts et al. [108] -600 diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 488-606 2.09e+09 0.00 0.00 28.81 *1.12 0 0 0 3 Huybrechts et al. [108] -601 diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 488-606 7.08e+08 0.00 0.00 26.23 *1.12 0 0 0 3 Huybrechts et al. [108] -602 diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 488-606 1.17e+09 0.00 0.00 28.62 *1.12 0 0 0 3 Huybrechts et al. [108] -603 diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 488-600 3.72e+08 0.00 0.00 26.63 *1.07 0 0 0 3 Huybrechts et al. [108] -604 diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 486-600 2.95e+08 0.00 0.00 28.42 *1.1 0 0 0 3 Huybrechts et al. [108] -605 diene_monosubNd_monosubNd_out diene_in_2H ene_HNd_2H 488-606 1.12e+09 0.00 0.00 26.63 *1.12 0 0 0 3 Huybrechts et al. [108] -606 diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HDe 379-581 1.02e+09 0.00 0.00 20.07 *1.07 0 0 0 3 Van Mele et al [110] -607 diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HDe 379-581 6.03e+08 0.00 0.00 20.87 *1.07 0 0 0 3 Van Mele et al [110] -608 diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HDe 437-526 1.15e+10 0.00 0.00 26.83 *1.05 0 0 0 3 Huybrechts et al. [111] -609 diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HDe 437-526 3.80e+09 0.00 0.00 24.84 *1.05 0 0 0 3 Huybrechts et al. [111] -610 diene_monosubNd_monosubNd_out diene_in_2H ene_HDe_2H 379-581 1.02e+09 0.00 0.00 20.07 *1.07 0 0 0 3 Van Mele et al [110] -611 diene_monosubNd_monosubNd_out diene_in_2H ene_HNd_HDe 352-423 1.26e+09 0.00 0.00 16.69 0 0 0 0 3 Benford et al [200] -612 diene_monosubNd_monosubNd_out diene_in_2H ene_HDe_HNd 352-423 1.26e+09 0.00 0.00 16.69 0 0 0 0 3 Benford et al [200] +// f19_diels_Alde +// rate constants from rate_library_4.txt, Cath, 03/07/28 + +// Catherina Wijaya thesis, pg 132 + +// [108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +// [109] Huybrechts, G.; Rigaux, D.; Vankeerberghen, J.; Van Mele, B. Int. J. Chem. Kinet. 1980, 12, 253. +// [110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. +// [111] Huybrechts, G.;Hubin, Y.; Narmon, M.; Van Mele, B. Int. J. Chem. Kinet. 1982, 14, 259. +// [112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. +// [198] Huybrechts, G.; Luyckx, L.; Vandenboom, T.; Van Mele, B. Int. J. Chem. Kinet. 1977, 9, 283. +// [199] Simmie, J. M. Int. J. Chem. Kinet. 1978, 10, 227. +// [200] Benford, G. A.; Wassermann, A. J. Chem. Soc. 1939, 362. + +//No. diene_out diene_in ene Temp. A N a E0 DA Dn Da DE0 Rank Comments +589. diene_out diene_in ene 300-1500 5E+09 0 0 0 0 0 0 0 0 "default" +590. diene_unsub_unsub_out diene_in_2H ene_2H_HDe 464-557 8.91E+09 0 0 24.44 0 0 0 0 3 Huybrechts et al. [198] +591. diene_unsub_unsub_out diene_in_2H ene_HDe_2H 464-557 8.91E+09 0 0 24.44 0 0 0 0 3 Huybrechts et al. [198] +592. diene_unsub_unsub_out diene_in_2H ene_HNd_HDe 515-572 8.99E+08 0 0 22.06 0 0 0 0 3 Kistiakowsky et al [112] +593. diene_unsub_unsub_out diene_in_2H ene_HDe_HNd 515-572 8.99E+08 0 0 22.06 0 0 0 0 3 Kistiakowsky et al [112] +594. diene_unsub_unsub_out diene_in_HNd ene_unsub_unsub 1000-1180 1.32E+11 0 0 29.61 0 0 0 0 4 Simmie [199] +595. diene_unsub_unsub_out diene_in_NdH ene_unsub_unsub 1000-1180 1.32E+11 0 0 29.61 0 0 0 0 4 Simmie [199] +596. diene_unsub_unsub_out diene_in_HNd ene_HDe_2H 492-606 1.02E+09 0 0 18.70 0 0 0 0 3 Kistiakowsky et al [112] +597. diene_unsub_unsub_out diene_in_NdH ene_2H_HDe 492-606 1.02E+09 0 0 18.70 0 0 0 0 3 Kistiakowsky et al [112] +598. diene_monosubNd_monosubNd_out diene_in_2H ene_unsub_unsub 450-592 4.57E+09 0 0 26.03 *1.05 0 0 0 3 Huybrechts et al. [109] +599. diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 488-606 1.12E+09 0 0 26.63 *1.12 0 0 0 3 Huybrechts et al. [108] +600. diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 488-606 2.09E+09 0 0 28.81 *1.12 0 0 0 3 Huybrechts et al. [108] +601. diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 488-606 7.08E+08 0 0 26.23 *1.12 0 0 0 3 Huybrechts et al. [108] +602. diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 488-606 1.17E+09 0 0 28.62 *1.12 0 0 0 3 Huybrechts et al. [108] +603. diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 488-600 3.72E+08 0 0 26.63 *1.07 0 0 0 3 Huybrechts et al. [108] +604. diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HNd 486-600 2.95E+08 0 0 28.42 *1.1 0 0 0 3 Huybrechts et al. [108] +605. diene_monosubNd_monosubNd_out diene_in_2H ene_HNd_2H 488-606 1.12E+09 0 0 26.63 *1.12 0 0 0 3 Huybrechts et al. [108] +606. diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HDe 379-581 1.02E+09 0 0 20.07 *1.07 0 0 0 3 Van Mele et al [110] +607. diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HDe 379-581 6.03E+08 0 0 20.87 *1.07 0 0 0 3 Van Mele et al [110] +608. diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HDe 437-526 1.15E+10 0 0 26.83 *1.05 0 0 0 3 Huybrechts et al. [111] +609. diene_monosubNd_monosubNd_out diene_in_2H ene_2H_HDe 437-526 3.8E+09 0 0 24.84 *1.05 0 0 0 3 Huybrechts et al. [111] +610. diene_monosubNd_monosubNd_out diene_in_2H ene_HDe_2H 379-581 1.02E+09 0 0 20.07 *1.07 0 0 0 3 Van Mele et al [110] +611. diene_monosubNd_monosubNd_out diene_in_2H ene_HNd_HDe 352-423 1.26E+9 0 0 16.69 0 0 0 0 3 Benford et al [200] +612. diene_monosubNd_monosubNd_out diene_in_2H ene_HDe_HNd 352-423 1.26E+9 0 0 16.69 0 0 0 0 3 Benford et al [200] diff --git a/output/RMG_database/kinetics_groups/Diels_alder_addition/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Diels_alder_addition/reactionAdjList.txt index e293a55179..275be0222d 100755 --- a/output/RMG_database/kinetics_groups/Diels_alder_addition/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/Diels_alder_addition/reactionAdjList.txt @@ -1,13 +1,27 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 29, 2003 // +// // +////////////////////////////////////////////////////// + + +// f19 Diels-Alder reaction + ene + diene_out -> Six_Ring forward -reverse: Diels_alder_addition_reverse +reverse(f20): Retro_Diels_Alder_Addition Actions 1 -(1) CHANGE_BOND {*1,-1,*2} -(2) CHANGE_BOND {*3,-1,*4} -(3) CHANGE_BOND {*4,1,*5} -(4) CHANGE_BOND {*5,-1,*6} -(5) FORM_BOND {*1,S,*3} -(6) FORM_BOND {*2,S,*6} +(1) CHANGE_BOND {*1,-1,*2} +(2) CHANGE_BOND {*3,-1,*4} +(3) CHANGE_BOND {*4,1,*5} +(4) CHANGE_BOND {*5,-1,*6} +(5) FORM_BOND {*1,S,*3} +(6) FORM_BOND {*2,S,*6} + + + diff --git a/output/RMG_database/kinetics_groups/Diels_alder_addition/tree.txt b/output/RMG_database/kinetics_groups/Diels_alder_addition/tree.txt index b261928008..a99b318358 100755 --- a/output/RMG_database/kinetics_groups/Diels_alder_addition/tree.txt +++ b/output/RMG_database/kinetics_groups/Diels_alder_addition/tree.txt @@ -1,33 +1,33 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Diels_alder_addition tree -// -//////////////////////////////////////////////////////////////////////////////// - +//F19 Diels-alder reaction L1: diene_out - L2: diene_unsub_unsub_out - L2: diene_unsub_monosub_out - L3: diene_unsub_monosubNd_out - L3: diene_unsub_monosubDe_out - L2: diene_unsub_disub_out - L3: diene_unsub_disubNd2_out - L3: diene_unsub_disubNdDe_out - L3: diene_unsub_disubDe2_out - L2: diene_monosub_monosub_out - L3: diene_monosubNd_monosubNd_out - L3: diene_monosubNd_monosubDe_out - L3: diene_monosubDe_monosubDe_out - L2: diene_monosub_disub_out - L3: diene_monosubNd_disubNd2_out - L3: diene_monosubNd_disubNdDe_out - L3: diene_monosubNd_disubDe2_out - L3: diene_monosubDe_disubNd2_out - L3: diene_monosubDe_disubNdDe_out - L3: diene_monosubDe_disubDe2_out - L2: diene_disub_disub_out - L3: diene_disubNd2_disubNd2_out - L3: diene_disubNd2_disubDe_out - L3: diene_disubDe_disubDe_out + L2: diene_unsub_unsub_out + L2: diene_unsub_monosub_out + L3: diene_unsub_monosubNd_out + L3: diene_unsub_monosubDe_out + L2: diene_unsub_disub_out + L3: diene_unsub_disubNd2_out + L3: diene_unsub_disubNdDe_out + L3: diene_unsub_disubDe2_out + L2: diene_monosub_monosub_out + L3: diene_monosubNd_monosubNd_out + L3: diene_monosubNd_monosubDe_out + L3: diene_monosubDe_monosubDe_out + L2: diene_monosub_disub_out + L3: diene_monosubNd_disubNd2_out + L3: diene_monosubNd_disubNdDe_out + L3: diene_monosubNd_disubDe2_out + L3: diene_monosubDe_disubNd2_out + L3: diene_monosubDe_disubNdDe_out + L3: diene_monosubDe_disubDe2_out + L2: diene_disub_disub_out + L3: diene_disubNd2_disubNd2_out + L3: diene_disubNd2_disubDe_out + L3: diene_disubDe_disubDe_out + L2: diene_5ring_out + L3: diene_5ring_H_H_out + L3: diene_5ring_H_Nd_out + L3: diene_5ring_Nd_Nd_out + L1: diene_in L2: diene_in_2H L2: diene_in_HNd @@ -38,48 +38,50 @@ L1: diene_in L2: diene_in_NdDe L2: diene_in_DeNd L2: diene_in_De2 + L1: ene L2: ene_unsub_unsub L2: ene_unsub_monosub - L3: ene_2H_HNd - L3: ene_2H_HDe + L3: ene_2H_HNd + L3: ene_2H_HDe L2: ene_monosub_unsub - L3: ene_HNd_2H - L3: ene_HDe_2H + L3: ene_HNd_2H + L3: ene_HDe_2H L2: ene_monosub_monosub - L3: ene_HNd_HNd - L3: ene_HNd_HDe - L3: ene_HDe_HNd - L3: ene_HDe_HDe + L3: ene_HNd_HNd + L3: ene_HNd_HDe + L3: ene_HDe_HNd + L3: ene_HDe_HDe L2: ene_unsub_disub - L3: ene_2H_Nd2 - L3: ene_2H_NdDe - L3: ene_2H_De2 + L3: ene_2H_Nd2 + L3: ene_2H_NdDe + L3: ene_2H_De2 L2: ene_disub_unsub - L3: ene_Nd2_2H - L3: ene_NdDe_2H - L3: ene_De2_2H + L3: ene_Nd2_2H + L3: ene_NdDe_2H + L3: ene_De2_2H L2: ene_monosub_disub - L3: ene_HNd_Nd2 - L3: ene_HNd_NdDe - L3: ene_HNd_De2 - L3: ene_HDe_Nd2 - L3: ene_HDe_NdDe - L3: ene_HDe_De2 + L3: ene_HNd_Nd2 + L3: ene_HNd_NdDe + L3: ene_HNd_De2 + L3: ene_HDe_Nd2 + L3: ene_HDe_NdDe + L3: ene_HDe_De2 L2: ene_disub_monosub - L3: ene_Nd2_HNd - L3: ene_Nd2_HDe - L3: ene_NdDe_HNd - L3: ene_NdDe_HDe - L3: ene_De2_HNd - L3: ene_De2_HDe + L3: ene_Nd2_HNd + L3: ene_Nd2_HDe + L3: ene_NdDe_HNd + L3: ene_NdDe_HDe + L3: ene_De2_HNd + L3: ene_De2_HDe L2: ene_disub_disub - L3: ene_Nd2_Nd2 - L3: ene_Nd2_NdDe - L3: ene_Nd2_De2 - L3: ene_NdDe_Nd2 - L3: ene_NdDe_NdDe - L3: ene_NdDe_De2 - L3: ene_De2_Nd2 - L3: ene_De2_NdDe - L3: ene_De2_De2 + L3: ene_Nd2_Nd2 + L3: ene_Nd2_NdDe + L3: ene_Nd2_De2 + L3: ene_NdDe_Nd2 + L3: ene_NdDe_NdDe + L3: ene_NdDe_De2 + L3: ene_De2_Nd2 + L3: ene_De2_NdDe + L3: ene_De2_De2 + diff --git a/output/RMG_database/kinetics_groups/Disproportionation/comments.rst b/output/RMG_database/kinetics_groups/Disproportionation/comments.rst index 2974979837..d137f36242 100644 --- a/output/RMG_database/kinetics_groups/Disproportionation/comments.rst +++ b/output/RMG_database/kinetics_groups/Disproportionation/comments.rst @@ -1,1086 +1,1134 @@ -------- -General -------- - - ------- -485 ------- - - ------- -487 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review: i-C3H7 + O2 = HO2 + C3H6 - -pg. 931-932: Discussion on evaluated data - -Entry 42,3 (a): Author appears to be skeptical of the only experimentally reported - -value. Author notes that more recent work on C2H5+O2 suggested that the -addition and disproportionation rxns may be coupled through a common intermediate. -For the time being, the author decided to recommend the only experimentally -reported rate coefficient, only for temperatures above 700K, as they note the -addition rxn should be the predominant rxn at lower temperatures. -MRH 30-Aug-2009 - -Divide the rate constant by 12 to account for symmetry of 2 (O2) and 6 (i-C3H7, carbons #1 and 3). The final result is 1.05833e+10 cm3/mol/s. -JDM 31-Mar-2010 - ------- -488 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2(triplet) + i-C3H7 --> C3H6 + CH3 - -pg. 944: Discussion on evaluated data - -Entry 42,26: No data available at the time. Author suggests this is a minor channel, - -stating the main process should be combination, leading to chemically activated -i-butyl radical. Rate coefficient is estimate. -MRH 30-Aug-2009 - ------- -489 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. H + i-C3H7 --> C3H6 + H2 - -pg. 932: Discussion on evaluated data - -Entry 42,4 (a): No data available at the time. Author recommends a rate coefficient - -expression equal to double the rate expression of H+C2H5=H2+C2H4. -MRH 30-Aug-2009 - ------- -490 ------- -[89] Tsang, W.; Hampson, R.F.; Journal of Physical and Chemical Reference Data (1986) 15(3), 1087-1279. -Literature review. H + C2H5 --> C2H4 + H2 - -pg. 1174: Discussion on evaluated data - -Entry 17,4 (c): Author recommends rate coefficient from study performed by - -Camilleri, et al. (1974) -MRH 30-Aug-2009 - ------- -491 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH3 + i-C3H7 --> C3H6 + CH4 - -pg. 937: Discussion on evaluated data - -Entry 42,16 (b): Author notes that measurements performed by Arthur and Anastasi on - -the rate coefficient of total CH3+i-C3H7 decomposition matches very well with -the coefficient derived from the recommended rate of CH3+CH3 decomposition, the -recommended rate of i-C3H7+i-C3H7 decomposition, and the geometric rule. The author -recommends a high-pressure rate expression of 4.7x10^-11*(300/T)^0.68 cm3/molecule/s -for the addition rexn (based on the geometric mean rule???) and recommends the -branching ratio of 0.16 reported by Gibian and Corley (1973). -NOTE: Previous data entry appeared to compute A and n as such: - -A = 0.16 * 4.7x10^-11 * (1/300)^0.68 -n = 0.68 -However, MRH would compute A and n: - -A = 0.16 * 4.7x10^-11 * (300)^0.68 -n = -0.68 -These are the values that now reside in the database. The online NIST database - -(kinetics.nist.gov) agree with what I have calculated. -MRH 30-Aug-2009 - ------- -492 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H5 + i-C3H7 --> C3H6 + C2H6 - -pg. 937-938: Discussion on evaluated data - -Entry 42,17 (c): No data available at the time. The rate coefficient expression for - -the combination rxn is computed using the geometric mean rule and is reported as -2.6x10^-11 * (300/T)^0.35 cm3/molecule/s. The recommended branching ratio for -disproportionation to addition is that reported by Gibian and Corley (1973). -MRH 30-Aug-2009 - ------- -493 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + iC3H7 --> C3H6 + C3H6 - -pg.268: Discussion on evaluated data - -Entry 47,42(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values -for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.2. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. -MRH 31-Aug-2009 - ------- -494 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2OH + i-C3H7 --> C3H6 + CH3OH - -pg. 945: Discussion on evaluated data - -Entry 42,39 (c): No data available at the time. Author recommends a rate coefficient - -of 4.8x10^-12 based on the rate expression of i-C3H7+C2H5=C2H6+C3H6 -MRH 30-Aug-2009 - ------- -495 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. i-C3H7 + i-C3H7 --> C3H6 + C3H8 - -pg. 946-947: Discussion on evaluated data - -Entry 42,42 (b): No high-Temperature data available. Author has fit rate coefficient - -expression for addition rxn to 4 sets of experimental data. Recommended branching -ratio agrees well with most of the experimental data. -MRH 30-Aug-2009 - ------- -496 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + i-C3H7 --> C3H6 + i-C4H10 - -pg. 46: Discussion on evaluated data - -Entry 44,42 (a): The author computes the combination rate expression using the geometric - -mean rule (of the rxns t-C4H9+t-C4H9-->adduct and i-C3H7+i-C3H7-->adduct). The -disproportionation rate coefficient expression was then computed using the -reported branching ratio. -MRH 30-Aug-2009 - ------- -497 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H3 + i-C3H7 --> C3H6 + C2H4 - -pg. 939-940: Discussion on evaluated data - -Entry 42,19 (a): No data available at the time. Author recommends the rate coefficient - -expression of C2H5+i-C3H7 for the rate expression for C2H3+i-C3H7. Author also -recommends the branching ratio of disproportionation to addition of the -C2H5+i-C3H7 system for the C2H3+i-C3H7 system. -MRH 30-Aug-2009 - ------- -498 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H + i-C3H7 --> C3H6 + C2H2 - -pg. 941-942: Discussion on evaluated data - -Entry 42,21 (a): No data available at the time. Author recommends a rate coefficient - -of 6x10^-12 cm3/molecule/s, a "typical" disproportionation rate. -MRH 30-Aug-2009 - ------- -499 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. OH + i-C3H7 --> C3H6 + H2O - -pg. 934: Discussion on evaluated data - -Entry 42,6: No data available at the time. Author notes that both a H-atom abstraction - -rxn and an addition + hot adduct decomposition rxn will result in the same products. -MRH 30-Aug-2009 - ------- -500 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J.; Journal of Physical and Chemical Reference Data (1992), 21(3), 411-734. -pg.523: Discussion of evaluated data - -H+CH3O --> H2+CH2O: Authors state that no new data have been reported for this reaction. - -MRH assumes the recommended value comes from a previous review article published -by authors. In any case, recommended data fits the reported data well. -MRH 31-Aug-2009 - ------- -501 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review: n-C3H7 + O2 = HO2 + C3H6 - -pg. 914-915: Discussion on evaluated data - -Entry 41,3 (a): The author suggests a rate coefficient based on those reported in the - -literature. The author notes that the data reported in the literature suggests -the formation of C3H6 is controlled by the addition rxn. The author further -notes that it is surprising that p-dependence effects are not observed for -C3H6 formation. -MRH 30-Aug-2009 - -Divide the rate constant by 4 to account for symmetry of 2 (O2) and 2 (n-C3H7, carbon #2). The final result is 2.25825e+10 cm3/mol/s. -JDM 31-Mar-2010 - ------- -502 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2_triplet + n-C3H7 --> C3H6 + CH3 - -pg. 925: Discussion on evaluated data - -Entry 41,26: No data available at the time. Author estimates the rate coefficient - -expression of the addition rxn. The author then recommends that the disproportionation -rate coefficient not exceed 10% of the combination rate. Thus, the rate coefficient -is an upper limit. -MRH 30-Aug-2009 - ------- -503 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. H + n-C3H7 --> C3H6 + H2 - -pg. 915-916: Discussion on evaluated data - -Entry 41,4 (a): No data available at the time. Author recommends the rate coefficient - -of the H+C2H5=C2H4+H2 rxn for the H+n-C3H7=C3H6+H2 rxn. -MRH 30-Aug-2009 - ------- -504 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH3 + n-C3H7 --> C3H6 + CH4 - -pg. 920: Discussion on evaluated data - -Entry 41,16 (b): No direct measurements for either the addition or disproportionation - -rxns. Author recommends a rate coefficient expression for the addition rxn, based -on the geometric mean rule of the rxns CH3+CH3=>adduct and n-C3H7+n-C3H7=>adduct. -Furthermore, author recommends a branching ratio for disproportionation to -addition of 0.06 (which appears to MRH to be consistent with the experimentally -measured branching ratios) -MRH 30-Aug-2009 - ------- -505 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 - -pg. 937-938: Discussion on evaluated data - -Entry 42,17 (b): No direct measurements for either the addition or disproportionation - -rxns. Author recommends a rate coefficient expression for the addition rxn, based -on the geometric mean rule of the rxns C2H5+C2H5=>adduct and n-C3H7+n-C3H7=>adduct. -Furthermore, author recommends a branching ratio for disproportionation to -addition of 0.073 (which is an average of the 2 experimentally determined -branching ratios) -MRH 30-Aug-2009 - ------- -506 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + nC3H7 --> C3H6 + C3H6 - -pg.268: Discussion on evaluated data - -Entry 47,41(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values -for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.07. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and nC3H7+nC3H7-->adduct. -MRH 31-Aug-2009 - ------- -507 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH - -pg. 926: Discussion on evaluated data - -Entry 41,39 (c): No data available at the time. Author estimates the rate coefficient - -for the addition rxn to be similar to the rate for n-C3H7+n-C3H7=>adduct. Author -also estimates the branching ratio of disproportionation to addition as 0.051 -MRH 30-Aug-2009 - ------- -508 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. i-C3H7 + n-C3H7 --> C3H6 + C3H8 - -pg. 945-946: Discussion on evaluated data - -Entry 42,41 (b): No data available at the time. Author estimates the rate coefficient - -expression of the addition rxn using the rate for i-C3H7+i-C3H7=>adduct, the rate -for n-C3H7+n-C3H7=>adduct, and the geometric mean rule. The author recommends -the branching ratio of disproportionation to addition reported by Gibian and -Corley (1973). -MRH 30-Aug-2009 - ------- -509 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + n-C3H7 --> C3H6 + i-C4H10 - -pg. 45: Discussion on evaluated data - -Entry 44,41 (a): No data available at the time. Author estimates the rate expression - -for the combination rxn using the geometric mean rule (of the rxns t-C4H9+t-C4H9-->adduct -and n-C3H7+n-C3H7-->adduct). The author then estimates the disproportionation -rate expression using the branching ratio; the branching ratio is from "analogous -processes". -MRH 30-Aug-2009 - ------- -510 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H3 + n-C3H7 --> C3H6 + C2H4 - -pg. 922: Discussion on evaluated data - -Entry 41,19 (a): No data available at the time. Author estimates the rate coefficient - -based on the rxn C2H5+n-C3H7=C3H6=C2H6. -MRH 30-Aug-2009 - ------- -511 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H + n-C3H7 --> C3H6 + C2H2 - -pg. 923: Discussion on evaluated data - -Entry 41,21 (a): No data available at the time. Author notes that the rxn is more exothermic - -than the rxn CH3+n-C3H7=C3H6+CH4 and suggests a rate coefficient 3x larger, -namely 1.0x10^-11 cm3/molecule/s. -MRH 30-Aug-2009 - ------- -512 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. OH + n-C3H7 --> C3H6 + H2O - -pg. 917: Discussion on evaluated data - -Entry 41,6 (a): No data available at the time. Author estimates rate coefficient based - -on the rate coefficient for OH+C2H5=C2H4+H2O, namely 4.0x10^-11 cm3/molecule/s. -MRH 30-Aug-2009 - ------- -513 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: O2 + iC4H9 --> iC4H8 + HO2 - -pg. 52-53: Discussion on evaluated data - -Entry 45,3 (a): The author recommends a rate coefficient based on the experiments performed - -by Baker et al. (yielding a disproportionation-to-decomposition ratio) and the -current (Tsang) study's recommended iC4H9 unimolecular decomposition rate. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (i-C4H9, carbon #2). The final result is 1.2044e+10 cm3/mol/s. -JDM 31-Mar-2010 - ------- -514 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: C2H + i-C4H9 --> i-C4H8 + C2H2 - -pg. 61: Discussion on evaluated data - -Entry 45,21: No data available at the time. The author estimates the rate of - -disproportionation to be 1x10^-11 cm3/molecule/s. -*** NOTE: RMG_database previously had CH2_triplet as Y_rad_birad node, not Ct_rad *** - -MRH 30-Aug-2009 - ------- -515 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: H + i-C4H9 --> i-C4H8 + H2 - -pg. 53: Discussion on evaluated data - -Entry 45,4 (c): No data available at the time. The author estimates the disproportionation - -rate coefficent as half the rate of H+n-C3H7=C3H6+H2 (due to the presence of 2 -H-atoms on the alpha-carbon in n-C3H7 and only 1 on the alpha-carbon of i-C4H9). -The author also states that the branching ratio is pressure-dependent and supplies -fall-off tables and collisional efficiencies. -MRH 30-Aug-2009 - ------- -516 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: CH3 + i-C4H9 --> i-C4H8 + CH4 - -pg. 58: Discussion on evaluated data - -Entry 45,16 (b): No data available at the time. The author estimates the disproportionation - -rate coefficient as half the rate of CH3+n-C3H7=C3H6+H2 (due to half as many H-atoms -on the alpha-carbon). -MRH 30-Aug-2009 - ------- -517 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: C2H5 + i-C4H9 --> i-C4H8 + C2H6 - -pg. 59: Discussion on evaluated data - -Entry 45,17 (a): No direct measurements of either the addition or disproportionation rxns. - -The combination rate coefficient was computed using the geometric mean rule (of the -rxns C2H5+C2H5-->adduct and i-C4H9+i-C4H9-->adduct). The disproportionation rate -coefficient was computed using the disproportionation-to-combination ratio reported -by Gibian and Corley (1973). -MRH 30-Aug-2009 - ------- -518 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: CH2OH + i-C4H9 --> i-C4H8 + CH3OH - -pg. 64: Discussion on evaluated data - -Entry 45,39 (c): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of CH2OH+n-C3H7=C3H6+CH3OH (due to half as many H-atoms -on the alpha-carbon). -*** NOTE: Although author states the the rate coefficient of CH2OH+i-C4H9=i-C4H8+CH3OH - -is half that of CH2OH+n-C3H7=C3H6+CH3OH, MRH finds them to be equal, both in the electronic -references and the online NIST database (kinetics.nist.gov). I am therefore -cutting the A in the RMG_database in two. *** -MRH 30-Aug-2009 - ------- -519 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + iC4H9 --> iC4H8 + C3H6 - -pg.270: Discussion on evaluated data - -Entry 47,45(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and iC4H9+iC4H9-->adduct. -MRH 31-Aug-2009 - ------- -520 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: i-C3H7 + i-C4H9 --> i-C4H8 + C3H8 - -pg. 65: Discussion on evaluated data - -Entry 45,42 (b): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of i-C3H7+n-C3H7=C3H6+C3H8 (due to half as many H-atoms -on the alpha-carbon). -*** NOTE: MRH computes half the rate of i-C3H7+n-C3H7=C3H6+C3H8 as 0.52x10^-11 * (300/T)^0.35, - -not 0.58x10^-11 * (300/T)^0.35. However, there may be a reason for the relatively -small discrepancy between the author's stated and implemented calculation. *** -MRH 30-Aug-2009 - ------- -521 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + i-C4H9 --> i-C4H8 + i-C4H10 - -pg. 66: Discussion on evaluated data - -Entry 45,44 (b): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of t-C4H9+n-C3H7=C3H6+i-C4H10 (due to half as many H-atoms -on the alpha-carbon). -*** NOTE: Although author states the the rate coefficient of t-C4H9+i-C4H9=i-C4H8+i-C4H10 - -is half that of t-C4H9+n-C3H7=C3H6+i-C4H10, MRH finds them to be equal, both in the electronic -references and the online NIST database (kinetics.nist.gov). I am therefore -cutting the A in the RMG_database in two. *** -MRH 30-Aug-2009 - ------- -522 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: C2H3 + i-C4H9 --> i-C4H8 + C2H4 - -pg. 60: Discussion on evaluated data - -Entry 45,19 (b): No data available at the time. Author estimates the disproportionation rate - -coefficient based on the rate of C2H5+i-C4H9=i-C4H8+C2H6. -MRH 30-Aug-2009 - ------- -523 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: OH + i-C4H9 --> i-C4H8 + H2O - -pg. 55: Discussion on evaluated data - -Entry 45,6 (a): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of OH+n-C3H7=C3H6+H2O (due to half as many H-atoms -on the alpha-carbon). -MRH 30-Aug-2009 - ------- -524 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: O2 + C3H5 --> H2C=C=CH2 + HO2 - -pg.251: Discussion on evaluated data - -*** UPPER LIMIT *** - -Entry 47,3(b): The author states that there is uncertainty whether this rxn is appreciable - -at high temperatures. There were conflicting results published regarding the -significance above 461K (Morgan et al. and Slagle and Gutman). The author thus -decides to place an upper limit on the rate coefficient of 2x10^-12 * exp(-6820/T) -cm3/molecule/s. The author further notes that this upper limit assumes no -contribution from a complex rearrangement of the adduct. Finally, the author -notes that this rxn should not be significant in combustion situations. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (allyl, carbon #2). The final result is 6.022e+11 cm3/mol/s, Ea = 13.55 kcal/mol. -JDM 31-Mar-2010 - ------- -525 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: H + C3H5 --> H2C=C=CH2 + H2 - -pg.252: Discussion on evaluated data - -Entry 47,4(c): No data available at the time. Author assigns a rate coefficient of - -3x10^-11 cm3/molecule/s for the disproportionation rxn. -MRH 31-Aug-2009 - ------- -526 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 - -pg.257: Discussion on evaluated data - -Entry 47,16(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- -to-addition ratio of 0.03. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and CH3+CH3-->adduct. -NOTE: The Ea reported in the discussion is Ea/R=-132 Kelvin. However, in the table near - -the beginning of the review article (summarizing all reported data) and in the NIST -online database (kinetics.nist.gov), the reported Ea/R=-66 Kelvin. MRH took the -geometric mean of the allyl combination rxn (1.70x10^-11 * exp(132/T)) and methyl -combination rxn (1.68x10^-9 * T^-0.64) to obtain 1.69x10^-11 * T^-0.32 * exp(66/T). -Multiplying by 0.03 results in the recommended rate coefficient expression. -MRH 31-Aug-2009 - ------- -527 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 - -pg.259: Discussion on evaluated data - -Entry 47,17(a): The recommended rate expression is derived from the experimentally- - -determined disproportionation-to-addition ratio of 0.047 (James and Troughton) -and the addition rate rule (C2H5+C3H5-->adduct) calculated using the geometric -mean rule of the rxns C2H5+C2H5-->adduct and C3H5+C3H5-->adduct. -MRH 31-Aug-2009 - ------- -528 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 - -pg.271-272: Discussion on evaluated data - -Entry 47,47(b): The recommended rate expression is derived from the experimentally- - -determined disproportionation-to-addition ratio of 0.008 (James and Kambanis) -and the addition rate rule (C3H5+C3H5-->adduct) calculated based on the results -of Tulloch et al. -MRH 31-Aug-2009 - ------- -529 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 - -pg.268: Discussion on evaluated data - -Entry 47,42(b): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values -for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. -MRH 31-Aug-2009 - ------- -530 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 - -pg.269: Discussion on evaluated data - -Entry 47,44(b): No data available at the time. Recommended rate coefficient expression - -based on "allyl and alkyl radicals behaving in similar fashion" (possibly referencing -Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and tC4H9+tC4H9-->adduct. -MRH 31-Aug-2009 - ------- -531 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 - -pg.261-262: Discussion on evaluated data - -Entry 47,19(d): No data available at the time. Author recommends a rate coefficient - -of 4x10^-12 cm3/molecule/s for the disproportionation rxn. -MRH 31-Aug-2009 - ------- -532 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: OH + C3H5 --> H2C=C=CH2 + H2O - -pg.253: Discussion on evaluated data - -Entry 47,6(a): No data available at the time. Author recommends a rate coefficient - -of 1x10^-11 cm3/molecule/s, based on "comparable rxns". -MRH 31-Aug-2009 - ------- -533 ------- -[98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. -Literature review: CH3CHOH + O2 --> CH3CHO + HO2 - -Recommended value is k298. This reference just gives a table of results, - -with no discussion on how the preferred numbers were arrived at. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH3CHOH, oxygen atom). The final result is 5.7209e+12 cm3/mol/s. -JDM 31-Mar-2010 - ------- -534 ------- -[98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. -Literature review: CH2OH + O2 --> CH2O + HO2 - -Recommended value is k298. This reference just gives a table of results, - -with no discussion on how the preferred numbers were arrived at. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH2OH, oxygen atom). The final result is 2.92067e+12 cm3/mol/s. -JDM 31-Mar-2010 - ------- -535 ------- -[183] DeMore, W.B.; Sander, S.P.; Golden, D.M.; Hampson, R.F.; Kurylo, M.J.; Howard, C.J.; Ravishankara, A.R.; Kolb, C.E.; Molina, M.J.; JPL Publication 97-4 -Literature review: CH2OH + O2 --> CH2O + HO2 - -pg.62 D38: Discussion on evaluated data - -pg.22: Recommended A-factor and E/R parameter values - -MRH 1-Sept-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH2OH, oxygen atom). The final result is 2.74001e+12 cm3/mol/s. -JDM 31-Mar-2010 - ------- -536 ------- -[189] Grotheer, H.; Riekert, G.; Walter, D.; Just, T. Symp. Int. Combust. Proc. 1989, 22, 963. -Absolute value measured directly. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 3.0E+13 - -O + CH2OC --> OH + CH2O, O + CH3CHOH --> OH + CH3CHO - -O+CH2OH --> OH+CH2O && O+CH3CHOH --> OH+CH3CHO - -pg.963: Measured rate coefficients mentioned in abstract as k_2M and k_2E. - -pg.965-967: Discussion on measured rate coefficients. - -MRH 1-Sept-2009 - ------- -537 ------- -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH2 + CH2OH --> CH3 + CH2O - -pg. 505: Discussion on evaluated data - -Entry 39,26 (b): CH2OH + CH2(triplet) --> CH3 + CH2O - -Author estimates the rate of disproportionation as 2.0x10^-12 cm3/molecule/s. No data at the time. - -MRH 30-Aug-2009 - ------- -538 ------- -[190] Edelbuttel-Einhaus, J.; Hoyermann, K.; Rohde, G.; Seeba, J. Symp. Int. Combust. Proc. 1992, 22, 661. -Data derived from fitting to a complex mechanism. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 1.0E+13 - -H + CH3CHOH --> H2 + CH3CHO - -H+CH3CHOH --> H2+CH3CHO - -pg.661: Measured rate coefficient mentioned in abstract as k6. - -pg.665-666: Discussion on measured rate coefficient. The reported rate coefficient is - -for H+CH3CHOH --> products, making this an UPPER LIMIT. The rate coefficient -was calculated based on the rate coefficient of the rxn C2H5+H --> CH3+CH3; the -value the authors used was 3.6x10^13 cm3/mol/s. -MRH 1-Sept-2009 - ------- -539 ------- -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: H + CH2OH --> H2 + CH2O - -pg. 496-497: Discussion on evaluated data - -Entry 39,4 (a): CH2OH + H --> H2 + CH2O - -Author estimates disproportionation rate will be faster than the H+C2H5=H2+C2H4 reaction - -and reports rate coefficient as 1.0x10^-11 cm3/molecule/s. No data at the time. -MRH 30-Aug-2009 - ------- -540 ------- -[191] Pagsberg, P.; Munk, J.; Sillesen, A.; Anastasi, C. Chem. Phys. Lett. 1988, 146, 375. -Absolute value measured directly. Excitatio: electron beam, analysis: Vis-UV absorption. - -CH2OH + CH3 --> CH2O + CH4 - -pg.378 Table 2: Formation and decay rates of CH2OH, CH3, and OH observed by pulse radiolysis of - -gas mixtures of varying composition. Chemical composition of systems A-E as in Table 1. -The authors note below Table 2 that the reported rate coefficient for CH3+CH2OH is an - -"adjustment of model to reproduce the observed decay rates of CH3 and CH2OH". -MRH is skeptical of data, as this specific rxn is not directly referenced in the article, - -nor do the authors address whether other channels besides -->CH4+CH2O exist / are significant. -The value of A in the database is consistent with that reported in Table 2. -MRH 1-Sept-2009 - ------- -541 ------- -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH3 + CH2OH --> CH4 + CH2O - -pg. 500-501: Discussion on evaluated data - -Entry 39,16 (b): CH2OH + CH3 --> CH4 + CH2O - -Author estimates ratio of disproportionation rate to addition rate to be 0.2, - -namely 4x10^-12 cm3/molecule/s. No data at the time. -MRH 30-Aug-2009 - ------- -542 ------- -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: C2H5 + CH2OH --> C2H6 + CH2O - -pg. 502: Discussion on evaluated data - -Entry 39,17 (b): C2H5 + CH2OH --> C2H6 + CH2O - -Author estimates the disproportionation rate coefficient as 4x10^-12 cm3/molecule/s. - -No data at the time. -MRH 30-Aug-2009 - ------- -543 ------- -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + CH2OH --> CH2O + C3H6 - -pg.267: Discussion on evaluated data - -Entry 47,39: No data available at the time. Author notes that combination of these two - -reactants will form 3-butene-1-ol which should decompose under combustion conditions -to form C3H6 + CH2O (same products). The author therefore recommends a rate -coefficient of 3x10^-11 cm3/molecule/s. -MRH 31-Aug-2009 - ------- -544 ------- -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH2OH + CH2OH --> CH3OH + CH2O - -pg. 506: Discussion on evaluated data - -Entry 39,39 (b): CH2OH + CH2OH --> CH3OH + CH2O - -Meier, et al. (1985) measured the rate of addition + disproportionation. Tsang estimates - -a disproportionation to combination ratio of 0.5 -NOTE: Rate coefficient given in table at beginning of reference (summarizing all data - -presented) gives k_a+b = 2.4x10^-11, leading to k_b = 8x10^-12. NIST's online -database (kinetics.nist.gov) reports this number as well. However, the discussion -on pg. 506 suggests k_a+b = 1.5x10^-11, leading to k_b = 5x10^-12. -MRH 30-Aug-2009 - -*** NEED TO INVESTIGATE *** - ------- -545 ------- -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review: CH2OH + i-C3H7 = C3H8 + CH2O - -pg. 945: Discussion on evaluated data - -Entry 42,39 (b): No data available at the time. Author suggests rate coefficient based - -on rxn C2H5+i-C3H7=C3H8+C2H4, namely 3.9x10^-12 cm3/molecule/s -MRH 30-Aug-2009 - ------- -546 ------- -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + CH2OH = CH2O + i-C4H10 - -pg. 44: Discussion on evaluated data - -Entry 44,39 (a): No data available at the time. Author estimates the addition rxn rate - -coefficient based on the rate for t-C4H9+C2H5-->adduct. The author uses a -disproportionation-to-addition ratio of 0.52 to obtain the reported rate coefficient -expression. -*** NOTE: Previous value in RMG was for k_c (the addition rxn). I have changed it to match - -the rate for the disproportionation rxn. *** -MRH 30-Aug-2009 - ------- -547 ------- -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH2OH + C2H3 --> C2H4 + CH2O - -pg. 503: Discussion on evaluated data - -Entry 39,19 (a): CH2OH + C2H3 --> C2H4 + CH2O - -Author suggests a disproportionation rate coefficient near the collision limit, due - -to rxn's exothermicity. No data available at the time. -MRH 30-Aug-2009 - ------- -548 ------- -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: C2H + CH2OH --> C2H2 + CH2O - -pg. 504: Discussion on evaluated data - -Entry 39,21 (a): CH2OH + C2H --> C2H2 + CH2O - -Author suggest a disproportionation rate coefficient of 6.0x10^-11 cm3/molecule/s, due - -to very exothermic rxn. No data available at the time. -MRH 30-Aug-2009 - ------- -549 ------- -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: HCO + CH2OH --> CH2O + CH2O - -pg. 500: Discussion on evaluated data - -Entry 39,15 (b): CH2OH + HCO --> 2 CH2O - -Author estimates a disproportionation rate coefficient of 3x10^-11 cm3/molecule/s. - -No data available at the time. -MRH 30-Aug-2009 - ------- -550 ------- -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: OH + CH2OH --> H2O + CH2O - -pg. 497: Discussion on evaluated data - -Entry 39,6: CH2OH + OH --> H2O + CH2O - -Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. - -No data available at the time. -MRH 30-Aug-2009 - ------- -551 ------- -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH3O + CH2OH --> CH3OH + CH2O - -pg. 505: Discussion on evaluated data - -Entry 39,24: CH2OH + CH3O --> CH3OH + CH2O - -Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. - -No data available at the time. -MRH 30-Aug-2009 - ------- -552 ------- -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: HO2 + CH2OH --> CH3OH + H2O2 - -pg. 498: Discussion on evaluated data - -Entry 39,7: CH2OH + HO2 --> H2O2 + CH2O - -Author recommends a disproportionation rate coefficient of 2x10^-11 cm3/molecules/s. - -No data available at the time. -MRH 30-Aug-2009 - ------- -600 ------- -(Essentially) Pressure-independent rate coefficient for CH3CHOH + O2 = HO2 + CH3CHO [Zador2009]_. - -Authors computed the following PES: - Entrance channel: CH3CHOH+O2 - Product channels: CH3CHO+HO2, CH2CHOH+HO2, 2-oxiranol+OH - Wells: CH3CH(OO)OH, CH3CH(OOH)O, CH2CH(OOH)OH, CH3CHO--HO2 (hydrogen-bonding) -Geometry optimizations and IRC scans were done using B3LYP/6-311++G(d,p). Single-point energies were computed using - RQCISD(T)/cc-pV(INF)Z. For stationary points with large T1 diagnostics, CASPT2 and MRCI with Davidson corrections - were employed. -The rate coefficients were computed using RRKM/ME techniques developed by Miller and Klippenstein. Low-frequency - torsional modes were treated as hindered rotors using Pitzer-Gwinn; the scan was performed at B3LYP/6-311++G(d,p) and fit - to a Fourier series. An asymmetric Eckart tunneling correction was employed. A simple exponential-down model was used, - where = 100 * (T/298) cm-1. Lennard-Jones parameters for the C2H5O3 isomers were assumed to be sigma = 4.31 Angstroms - and epsilon/kB = 297 K. -The authors solved the PES using VRC-TST, with the following exceptions, in Variflex: - - The TS between CH3CH(OO)OH and CH3CHO--HO2 was treated as the product channel CH3CHO+HO2 - - The CH3CHO--HO2 well, and its TS to the product channel CH3CHO+HO2, were not included - - The CH3CH(OOH)O well, and its TS to the well CH3CH(OO)OH, were not included -The authors calculated k1,zero (collisionless) and k1,inf (high-pressure-limit) over the range 250-1000 K. - The two rate coefficients were similar over most of the temperature range, suggesting a pressure-independent rate - coefficient is adequate. The value reported in RMG is the high-pressure limit. -The authors conclude that the CH3CHO+HO2 product channel dominates at all temperatures and pressures. Hence, the - entire computed k1,inf is assigned to the reaction CH3CHOH+O2=HO2+CH3CHO. Furthermore, the authors detected a strong - signal from the m/z = 44 PIE scan; they concluded this was due to the CH3CHO and CH2CHOH isomers. -This rate coefficient recommendation is up to 3x slower than the previous RMG-employed recommendation, over the valid - temperature range. - -12-OCT-2010 amendement (MRH): Divided pre-exponential A factor by 2 (to account for symmetry of oxygen). - -.. [Zador2009] J. Zador, R.X. Fernandes, Y. Georgievskii, G. Meloni, C.A. Taatjes, J.A. Miller - "The reaction of hydroxyethyl radicals with O2: A theoretical analysis of experimental product study" - Proc. Combust. Inst. 32 (2009) 271-277 - ------- -20001 ------- - - +--- +487 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review: i-C3H7 + O2 = HO2 + C3H6 + +pg. 931-932: Discussion on evaluated data + +Entry 42,3 (a): Author appears to be skeptical of the only experimentally reported + +value. Author notes that more recent work on C2H5+O2 suggested that the +addition and disproportionation rxns may be coupled through a common intermediate. +For the time being, the author decided to recommend the only experimentally +reported rate coefficient, only for temperatures above 700K, as they note the +addition rxn should be the predominant rxn at lower temperatures. +MRH 30-Aug-2009 + +Divide the rate constant by 12 to account for symmetry of 2 (O2) and 6 (i-C3H7, carbons #1 and 3). The final result is 1.05833e+10 cm3/mol/s. +JDM 31-Mar-2010 + + +--- +488 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2(triplet) + i-C3H7 --> C3H6 + CH3 + +pg. 944: Discussion on evaluated data + +Entry 42,26: No data available at the time. Author suggests this is a minor channel, + +stating the main process should be combination, leading to chemically activated +i-butyl radical. Rate coefficient is estimate. +MRH 30-Aug-2009 + + +--- +489 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. H + i-C3H7 --> C3H6 + H2 + +pg. 932: Discussion on evaluated data + +Entry 42,4 (a): No data available at the time. Author recommends a rate coefficient + +expression equal to double the rate expression of H+C2H5=H2+C2H4. +MRH 30-Aug-2009 + + +--- +490 +--- +[89] Tsang, W.; Hampson, R.F.; Journal of Physical and Chemical Reference Data (1986) 15(3), 1087-1279. +Literature review. H + C2H5 --> C2H4 + H2 + +pg. 1174: Discussion on evaluated data + +Entry 17,4 (c): Author recommends rate coefficient from study performed by + +Camilleri, et al. (1974) +MRH 30-Aug-2009 + + +--- +491 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH3 + i-C3H7 --> C3H6 + CH4 + +pg. 937: Discussion on evaluated data + +Entry 42,16 (b): Author notes that measurements performed by Arthur and Anastasi on + +the rate coefficient of total CH3+i-C3H7 decomposition matches very well with +the coefficient derived from the recommended rate of CH3+CH3 decomposition, the +recommended rate of i-C3H7+i-C3H7 decomposition, and the geometric rule. The author +recommends a high-pressure rate expression of 4.7x10^-11*(300/T)^0.68 cm3/molecule/s +for the addition rexn (based on the geometric mean rule???) and recommends the +branching ratio of 0.16 reported by Gibian and Corley (1973). +NOTE: Previous data entry appeared to compute A and n as such: + +A = 0.16 * 4.7x10^-11 * (1/300)^0.68 +n = 0.68 +However, MRH would compute A and n: + +A = 0.16 * 4.7x10^-11 * (300)^0.68 +n = -0.68 +These are the values that now reside in the database. The online NIST database + +(kinetics.nist.gov) agree with what I have calculated. +MRH 30-Aug-2009 + + +--- +492 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H5 + i-C3H7 --> C3H6 + C2H6 + +pg. 937-938: Discussion on evaluated data + +Entry 42,17 (c): No data available at the time. The rate coefficient expression for + +the combination rxn is computed using the geometric mean rule and is reported as +2.6x10^-11 * (300/T)^0.35 cm3/molecule/s. The recommended branching ratio for +disproportionation to addition is that reported by Gibian and Corley (1973). +MRH 30-Aug-2009 + + +--- +493 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + iC3H7 --> C3H6 + C3H6 + +pg.268: Discussion on evaluated data + +Entry 47,42(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values +for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.2. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. +MRH 31-Aug-2009 + + +--- +494 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2OH + i-C3H7 --> C3H6 + CH3OH + +pg. 945: Discussion on evaluated data + +Entry 42,39 (c): No data available at the time. Author recommends a rate coefficient + +of 4.8x10^-12 based on the rate expression of i-C3H7+C2H5=C2H6+C3H6 +MRH 30-Aug-2009 + + +--- +495 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. i-C3H7 + i-C3H7 --> C3H6 + C3H8 + +pg. 946-947: Discussion on evaluated data + +Entry 42,42 (b): No high-Temperature data available. Author has fit rate coefficient + +expression for addition rxn to 4 sets of experimental data. Recommended branching +ratio agrees well with most of the experimental data. +MRH 30-Aug-2009 + + +--- +496 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + i-C3H7 --> C3H6 + i-C4H10 + +pg. 46: Discussion on evaluated data + +Entry 44,42 (a): The author computes the combination rate expression using the geometric + +mean rule (of the rxns t-C4H9+t-C4H9-->adduct and i-C3H7+i-C3H7-->adduct). The +disproportionation rate coefficient expression was then computed using the +reported branching ratio. +MRH 30-Aug-2009 + + +--- +497 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H3 + i-C3H7 --> C3H6 + C2H4 + +pg. 939-940: Discussion on evaluated data + +Entry 42,19 (a): No data available at the time. Author recommends the rate coefficient + +expression of C2H5+i-C3H7 for the rate expression for C2H3+i-C3H7. Author also +recommends the branching ratio of disproportionation to addition of the +C2H5+i-C3H7 system for the C2H3+i-C3H7 system. +MRH 30-Aug-2009 + + +--- +498 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H + i-C3H7 --> C3H6 + C2H2 + +pg. 941-942: Discussion on evaluated data + +Entry 42,21 (a): No data available at the time. Author recommends a rate coefficient + +of 6x10^-12 cm3/molecule/s, a "typical" disproportionation rate. +MRH 30-Aug-2009 + + +--- +499 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. OH + i-C3H7 --> C3H6 + H2O + +pg. 934: Discussion on evaluated data + +Entry 42,6: No data available at the time. Author notes that both a H-atom abstraction + +rxn and an addition + hot adduct decomposition rxn will result in the same products. +MRH 30-Aug-2009 + + +--- +500 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J.; Journal of Physical and Chemical Reference Data (1992), 21(3), 411-734. +pg.523: Discussion of evaluated data + +H+CH3O --> H2+CH2O: Authors state that no new data have been reported for this reaction. + +MRH assumes the recommended value comes from a previous review article published +by authors. In any case, recommended data fits the reported data well. +MRH 31-Aug-2009 + + +--- +501 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review: n-C3H7 + O2 = HO2 + C3H6 + +pg. 914-915: Discussion on evaluated data + +Entry 41,3 (a): The author suggests a rate coefficient based on those reported in the + +literature. The author notes that the data reported in the literature suggests +the formation of C3H6 is controlled by the addition rxn. The author further +notes that it is surprising that p-dependence effects are not observed for +C3H6 formation. +MRH 30-Aug-2009 + +Divide the rate constant by 4 to account for symmetry of 2 (O2) and 2 (n-C3H7, carbon #2). The final result is 2.25825e+10 cm3/mol/s. +JDM 31-Mar-2010 + + +--- +502 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2_triplet + n-C3H7 --> C3H6 + CH3 + +pg. 925: Discussion on evaluated data + +Entry 41,26: No data available at the time. Author estimates the rate coefficient + +expression of the addition rxn. The author then recommends that the disproportionation +rate coefficient not exceed 10% of the combination rate. Thus, the rate coefficient +is an upper limit. +MRH 30-Aug-2009 + + +--- +503 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. H + n-C3H7 --> C3H6 + H2 + +pg. 915-916: Discussion on evaluated data + +Entry 41,4 (a): No data available at the time. Author recommends the rate coefficient + +of the H+C2H5=C2H4+H2 rxn for the H+n-C3H7=C3H6+H2 rxn. +MRH 30-Aug-2009 + + +--- +504 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH3 + n-C3H7 --> C3H6 + CH4 + +pg. 920: Discussion on evaluated data + +Entry 41,16 (b): No direct measurements for either the addition or disproportionation + +rxns. Author recommends a rate coefficient expression for the addition rxn, based +on the geometric mean rule of the rxns CH3+CH3=>adduct and n-C3H7+n-C3H7=>adduct. +Furthermore, author recommends a branching ratio for disproportionation to +addition of 0.06 (which appears to MRH to be consistent with the experimentally +measured branching ratios) +MRH 30-Aug-2009 + + +--- +505 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 + +pg. 937-938: Discussion on evaluated data + +Entry 42,17 (b): No direct measurements for either the addition or disproportionation + +rxns. Author recommends a rate coefficient expression for the addition rxn, based +on the geometric mean rule of the rxns C2H5+C2H5=>adduct and n-C3H7+n-C3H7=>adduct. +Furthermore, author recommends a branching ratio for disproportionation to +addition of 0.073 (which is an average of the 2 experimentally determined +branching ratios) +MRH 30-Aug-2009 + + +--- +506 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + nC3H7 --> C3H6 + C3H6 + +pg.268: Discussion on evaluated data + +Entry 47,41(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values +for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.07. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and nC3H7+nC3H7-->adduct. +MRH 31-Aug-2009 + + +--- +507 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH + +pg. 926: Discussion on evaluated data + +Entry 41,39 (c): No data available at the time. Author estimates the rate coefficient + +for the addition rxn to be similar to the rate for n-C3H7+n-C3H7=>adduct. Author +also estimates the branching ratio of disproportionation to addition as 0.051 +MRH 30-Aug-2009 + + +--- +508 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. i-C3H7 + n-C3H7 --> C3H6 + C3H8 + +pg. 945-946: Discussion on evaluated data + +Entry 42,41 (b): No data available at the time. Author estimates the rate coefficient + +expression of the addition rxn using the rate for i-C3H7+i-C3H7=>adduct, the rate +for n-C3H7+n-C3H7=>adduct, and the geometric mean rule. The author recommends +the branching ratio of disproportionation to addition reported by Gibian and +Corley (1973). +MRH 30-Aug-2009 + + +--- +509 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + n-C3H7 --> C3H6 + i-C4H10 + +pg. 45: Discussion on evaluated data + +Entry 44,41 (a): No data available at the time. Author estimates the rate expression + +for the combination rxn using the geometric mean rule (of the rxns t-C4H9+t-C4H9-->adduct +and n-C3H7+n-C3H7-->adduct). The author then estimates the disproportionation +rate expression using the branching ratio; the branching ratio is from "analogous +processes". +MRH 30-Aug-2009 + + +--- +510 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H3 + n-C3H7 --> C3H6 + C2H4 + +pg. 922: Discussion on evaluated data + +Entry 41,19 (a): No data available at the time. Author estimates the rate coefficient + +based on the rxn C2H5+n-C3H7=C3H6=C2H6. +MRH 30-Aug-2009 + + +--- +511 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H + n-C3H7 --> C3H6 + C2H2 + +pg. 923: Discussion on evaluated data + +Entry 41,21 (a): No data available at the time. Author notes that the rxn is more exothermic + +than the rxn CH3+n-C3H7=C3H6+CH4 and suggests a rate coefficient 3x larger, +namely 1.0x10^-11 cm3/molecule/s. +MRH 30-Aug-2009 + + +--- +512 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. OH + n-C3H7 --> C3H6 + H2O + +pg. 917: Discussion on evaluated data + +Entry 41,6 (a): No data available at the time. Author estimates rate coefficient based + +on the rate coefficient for OH+C2H5=C2H4+H2O, namely 4.0x10^-11 cm3/molecule/s. +MRH 30-Aug-2009 + + +--- +513 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: O2 + iC4H9 --> iC4H8 + HO2 + +pg. 52-53: Discussion on evaluated data + +Entry 45,3 (a): The author recommends a rate coefficient based on the experiments performed + +by Baker et al. (yielding a disproportionation-to-decomposition ratio) and the +current (Tsang) study's recommended iC4H9 unimolecular decomposition rate. +MRH 31-Aug-2009 + +Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (i-C4H9, carbon #2). The final result is 1.2044e+10 cm3/mol/s. +JDM 31-Mar-2010 + + +--- +514 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: C2H + i-C4H9 --> i-C4H8 + C2H2 + +pg. 61: Discussion on evaluated data + +Entry 45,21: No data available at the time. The author estimates the rate of + +disproportionation to be 1x10^-11 cm3/molecule/s. +*** NOTE: RMG_database previously had CH2_triplet as Y_rad_birad node, not Ct_rad *** + +MRH 30-Aug-2009 + + +--- +515 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: H + i-C4H9 --> i-C4H8 + H2 + +pg. 53: Discussion on evaluated data + +Entry 45,4 (c): No data available at the time. The author estimates the disproportionation + +rate coefficent as half the rate of H+n-C3H7=C3H6+H2 (due to the presence of 2 +H-atoms on the alpha-carbon in n-C3H7 and only 1 on the alpha-carbon of i-C4H9). +The author also states that the branching ratio is pressure-dependent and supplies +fall-off tables and collisional efficiencies. +MRH 30-Aug-2009 + + +--- +516 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: CH3 + i-C4H9 --> i-C4H8 + CH4 + +pg. 58: Discussion on evaluated data + +Entry 45,16 (b): No data available at the time. The author estimates the disproportionation + +rate coefficient as half the rate of CH3+n-C3H7=C3H6+H2 (due to half as many H-atoms +on the alpha-carbon). +MRH 30-Aug-2009 + + +--- +517 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: C2H5 + i-C4H9 --> i-C4H8 + C2H6 + +pg. 59: Discussion on evaluated data + +Entry 45,17 (a): No direct measurements of either the addition or disproportionation rxns. + +The combination rate coefficient was computed using the geometric mean rule (of the +rxns C2H5+C2H5-->adduct and i-C4H9+i-C4H9-->adduct). The disproportionation rate +coefficient was computed using the disproportionation-to-combination ratio reported +by Gibian and Corley (1973). +MRH 30-Aug-2009 + + +--- +518 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: CH2OH + i-C4H9 --> i-C4H8 + CH3OH + +pg. 64: Discussion on evaluated data + +Entry 45,39 (c): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of CH2OH+n-C3H7=C3H6+CH3OH (due to half as many H-atoms +on the alpha-carbon). +*** NOTE: Although author states the the rate coefficient of CH2OH+i-C4H9=i-C4H8+CH3OH + +is half that of CH2OH+n-C3H7=C3H6+CH3OH, MRH finds them to be equal, both in the electronic +references and the online NIST database (kinetics.nist.gov). I am therefore +cutting the A in the RMG_database in two. *** +MRH 30-Aug-2009 + + +--- +519 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + iC4H9 --> iC4H8 + C3H6 + +pg.270: Discussion on evaluated data + +Entry 47,45(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and iC4H9+iC4H9-->adduct. +MRH 31-Aug-2009 + + +--- +520 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: i-C3H7 + i-C4H9 --> i-C4H8 + C3H8 + +pg. 65: Discussion on evaluated data + +Entry 45,42 (b): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of i-C3H7+n-C3H7=C3H6+C3H8 (due to half as many H-atoms +on the alpha-carbon). +*** NOTE: MRH computes half the rate of i-C3H7+n-C3H7=C3H6+C3H8 as 0.52x10^-11 * (300/T)^0.35, + +not 0.58x10^-11 * (300/T)^0.35. However, there may be a reason for the relatively +small discrepancy between the author's stated and implemented calculation. *** +MRH 30-Aug-2009 + + +--- +521 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + i-C4H9 --> i-C4H8 + i-C4H10 + +pg. 66: Discussion on evaluated data + +Entry 45,44 (b): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of t-C4H9+n-C3H7=C3H6+i-C4H10 (due to half as many H-atoms +on the alpha-carbon). +*** NOTE: Although author states the the rate coefficient of t-C4H9+i-C4H9=i-C4H8+i-C4H10 + +is half that of t-C4H9+n-C3H7=C3H6+i-C4H10, MRH finds them to be equal, both in the electronic +references and the online NIST database (kinetics.nist.gov). I am therefore +cutting the A in the RMG_database in two. *** +MRH 30-Aug-2009 + + +--- +522 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: C2H3 + i-C4H9 --> i-C4H8 + C2H4 + +pg. 60: Discussion on evaluated data + +Entry 45,19 (b): No data available at the time. Author estimates the disproportionation rate + +coefficient based on the rate of C2H5+i-C4H9=i-C4H8+C2H6. +MRH 30-Aug-2009 + + +--- +523 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: OH + i-C4H9 --> i-C4H8 + H2O + +pg. 55: Discussion on evaluated data + +Entry 45,6 (a): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of OH+n-C3H7=C3H6+H2O (due to half as many H-atoms +on the alpha-carbon). +MRH 30-Aug-2009 + + +--- +524 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: O2 + C3H5 --> H2C=C=CH2 + HO2 + +pg.251: Discussion on evaluated data + +*** UPPER LIMIT *** + +Entry 47,3(b): The author states that there is uncertainty whether this rxn is appreciable + +at high temperatures. There were conflicting results published regarding the +significance above 461K (Morgan et al. and Slagle and Gutman). The author thus +decides to place an upper limit on the rate coefficient of 2x10^-12 * exp(-6820/T) +cm3/molecule/s. The author further notes that this upper limit assumes no +contribution from a complex rearrangement of the adduct. Finally, the author +notes that this rxn should not be significant in combustion situations. +MRH 31-Aug-2009 + +Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (allyl, carbon #2). The final result is 6.022e+11 cm3/mol/s, Ea = 13.55 kcal/mol. +JDM 31-Mar-2010 + + +--- +525 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: H + C3H5 --> H2C=C=CH2 + H2 + +pg.252: Discussion on evaluated data + +Entry 47,4(c): No data available at the time. Author assigns a rate coefficient of + +3x10^-11 cm3/molecule/s for the disproportionation rxn. +MRH 31-Aug-2009 + + +--- +526 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 + +pg.257: Discussion on evaluated data + +Entry 47,16(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- +to-addition ratio of 0.03. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and CH3+CH3-->adduct. +NOTE: The Ea reported in the discussion is Ea/R=-132 Kelvin. However, in the table near + +the beginning of the review article (summarizing all reported data) and in the NIST +online database (kinetics.nist.gov), the reported Ea/R=-66 Kelvin. MRH took the +geometric mean of the allyl combination rxn (1.70x10^-11 * exp(132/T)) and methyl +combination rxn (1.68x10^-9 * T^-0.64) to obtain 1.69x10^-11 * T^-0.32 * exp(66/T). +Multiplying by 0.03 results in the recommended rate coefficient expression. +MRH 31-Aug-2009 + + +--- +527 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 + +pg.259: Discussion on evaluated data + +Entry 47,17(a): The recommended rate expression is derived from the experimentally- + +determined disproportionation-to-addition ratio of 0.047 (James and Troughton) +and the addition rate rule (C2H5+C3H5-->adduct) calculated using the geometric +mean rule of the rxns C2H5+C2H5-->adduct and C3H5+C3H5-->adduct. +MRH 31-Aug-2009 + + +--- +528 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 + +pg.271-272: Discussion on evaluated data + +Entry 47,47(b): The recommended rate expression is derived from the experimentally- + +determined disproportionation-to-addition ratio of 0.008 (James and Kambanis) +and the addition rate rule (C3H5+C3H5-->adduct) calculated based on the results +of Tulloch et al. +MRH 31-Aug-2009 + + +--- +529 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 + +pg.268: Discussion on evaluated data + +Entry 47,42(b): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values +for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. +MRH 31-Aug-2009 + + +--- +530 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 + +pg.269: Discussion on evaluated data + +Entry 47,44(b): No data available at the time. Recommended rate coefficient expression + +based on "allyl and alkyl radicals behaving in similar fashion" (possibly referencing +Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and tC4H9+tC4H9-->adduct. +MRH 31-Aug-2009 + + +--- +531 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 + +pg.261-262: Discussion on evaluated data + +Entry 47,19(d): No data available at the time. Author recommends a rate coefficient + +of 4x10^-12 cm3/molecule/s for the disproportionation rxn. +MRH 31-Aug-2009 + + +--- +532 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: OH + C3H5 --> H2C=C=CH2 + H2O + +pg.253: Discussion on evaluated data + +Entry 47,6(a): No data available at the time. Author recommends a rate coefficient + +of 1x10^-11 cm3/molecule/s, based on "comparable rxns". +MRH 31-Aug-2009 + + +--- +533 +--- +[98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. +Literature review: CH3CHOH + O2 --> CH3CHO + HO2 + +Recommended value is k298. This reference just gives a table of results, + +with no discussion on how the preferred numbers were arrived at. +MRH 31-Aug-2009 + +Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH3CHOH, oxygen atom). The final result is 5.7209e+12 cm3/mol/s. +JDM 31-Mar-2010 + + +--- +534 +--- +[98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. +Literature review: CH2OH + O2 --> CH2O + HO2 + +Recommended value is k298. This reference just gives a table of results, + +with no discussion on how the preferred numbers were arrived at. +MRH 31-Aug-2009 + +Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH2OH, oxygen atom). The final result is 2.92067e+12 cm3/mol/s. +JDM 31-Mar-2010 + +--- +535 +--- +[183] DeMore, W.B.; Sander, S.P.; Golden, D.M.; Hampson, R.F.; Kurylo, M.J.; Howard, C.J.; Ravishankara, A.R.; Kolb, C.E.; Molina, M.J.; JPL Publication 97-4 +Literature review: CH2OH + O2 --> CH2O + HO2 + +pg.62 D38: Discussion on evaluated data + +pg.22: Recommended A-factor and E/R parameter values + +MRH 1-Sept-2009 + +Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH2OH, oxygen atom). The final result is 2.74001e+12 cm3/mol/s. +JDM 31-Mar-2010 + + +--- +536 +--- +[189] Grotheer, H.; Riekert, G.; Walter, D.; Just, T. Symp. Int. Combust. Proc. 1989, 22, 963. +Absolute value measured directly. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 3.0E+13 + +O + CH2OC --> OH + CH2O, O + CH3CHOH --> OH + CH3CHO + +O+CH2OH --> OH+CH2O && O+CH3CHOH --> OH+CH3CHO + +pg.963: Measured rate coefficients mentioned in abstract as k_2M and k_2E. + +pg.965-967: Discussion on measured rate coefficients. + +MRH 1-Sept-2009 + + +--- +537 +--- +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH2 + CH2OH --> CH3 + CH2O + +pg. 505: Discussion on evaluated data + +Entry 39,26 (b): CH2OH + CH2(triplet) --> CH3 + CH2O + +Author estimates the rate of disproportionation as 2.0x10^-12 cm3/molecule/s. No data at the time. + +MRH 30-Aug-2009 + + +--- +538 +--- +[190] Edelbuttel-Einhaus, J.; Hoyermann, K.; Rohde, G.; Seeba, J. Symp. Int. Combust. Proc. 1992, 22, 661. +Data derived from fitting to a complex mechanism. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 1.0E+13 + +H + CH3CHOH --> H2 + CH3CHO + +H+CH3CHOH --> H2+CH3CHO + +pg.661: Measured rate coefficient mentioned in abstract as k6. + +pg.665-666: Discussion on measured rate coefficient. The reported rate coefficient is + +for H+CH3CHOH --> products, making this an UPPER LIMIT. The rate coefficient +was calculated based on the rate coefficient of the rxn C2H5+H --> CH3+CH3; the +value the authors used was 3.6x10^13 cm3/mol/s. +MRH 1-Sept-2009 + + +--- +539 +--- +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: H + CH2OH --> H2 + CH2O + +pg. 496-497: Discussion on evaluated data + +Entry 39,4 (a): CH2OH + H --> H2 + CH2O + +Author estimates disproportionation rate will be faster than the H+C2H5=H2+C2H4 reaction + +and reports rate coefficient as 1.0x10^-11 cm3/molecule/s. No data at the time. +MRH 30-Aug-2009 + + +--- +540 +--- +[191] Pagsberg, P.; Munk, J.; Sillesen, A.; Anastasi, C. Chem. Phys. Lett. 1988, 146, 375. +Absolute value measured directly. Excitatio: electron beam, analysis: Vis-UV absorption. + +CH2OH + CH3 --> CH2O + CH4 + +pg.378 Table 2: Formation and decay rates of CH2OH, CH3, and OH observed by pulse radiolysis of + +gas mixtures of varying composition. Chemical composition of systems A-E as in Table 1. +The authors note below Table 2 that the reported rate coefficient for CH3+CH2OH is an + +"adjustment of model to reproduce the observed decay rates of CH3 and CH2OH". +MRH is skeptical of data, as this specific rxn is not directly referenced in the article, + +nor do the authors address whether other channels besides -->CH4+CH2O exist / are significant. +The value of A in the database is consistent with that reported in Table 2. +MRH 1-Sept-2009 + + +--- +541 +--- +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH3 + CH2OH --> CH4 + CH2O + +pg. 500-501: Discussion on evaluated data + +Entry 39,16 (b): CH2OH + CH3 --> CH4 + CH2O + +Author estimates ratio of disproportionation rate to addition rate to be 0.2, + +namely 4x10^-12 cm3/molecule/s. No data at the time. +MRH 30-Aug-2009 + + +--- +542 +--- +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: C2H5 + CH2OH --> C2H6 + CH2O + +pg. 502: Discussion on evaluated data + +Entry 39,17 (b): C2H5 + CH2OH --> C2H6 + CH2O + +Author estimates the disproportionation rate coefficient as 4x10^-12 cm3/molecule/s. + +No data at the time. +MRH 30-Aug-2009 + + +--- +543 +--- +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + CH2OH --> CH2O + C3H6 + +pg.267: Discussion on evaluated data + +Entry 47,39: No data available at the time. Author notes that combination of these two + +reactants will form 3-butene-1-ol which should decompose under combustion conditions +to form C3H6 + CH2O (same products). The author therefore recommends a rate +coefficient of 3x10^-11 cm3/molecule/s. +MRH 31-Aug-2009 + + +--- +544 +--- +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH2OH + CH2OH --> CH3OH + CH2O + +pg. 506: Discussion on evaluated data + +Entry 39,39 (b): CH2OH + CH2OH --> CH3OH + CH2O + +Meier, et al. (1985) measured the rate of addition + disproportionation. Tsang estimates + +a disproportionation to combination ratio of 0.5 +NOTE: Rate coefficient given in table at beginning of reference (summarizing all data + +presented) gives k_a+b = 2.4x10^-11, leading to k_b = 8x10^-12. NIST's online +database (kinetics.nist.gov) reports this number as well. However, the discussion +on pg. 506 suggests k_a+b = 1.5x10^-11, leading to k_b = 5x10^-12. +MRH 30-Aug-2009 + +*** NEED TO INVESTIGATE *** + + +--- +545 +--- +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review: CH2OH + i-C3H7 = C3H8 + CH2O + +pg. 945: Discussion on evaluated data + +Entry 42,39 (b): No data available at the time. Author suggests rate coefficient based + +on rxn C2H5+i-C3H7=C3H8+C2H4, namely 3.9x10^-12 cm3/molecule/s +MRH 30-Aug-2009 + + +--- +546 +--- +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + CH2OH = CH2O + i-C4H10 + +pg. 44: Discussion on evaluated data + +Entry 44,39 (a): No data available at the time. Author estimates the addition rxn rate + +coefficient based on the rate for t-C4H9+C2H5-->adduct. The author uses a +disproportionation-to-addition ratio of 0.52 to obtain the reported rate coefficient +expression. +*** NOTE: Previous value in RMG was for k_c (the addition rxn). I have changed it to match + +the rate for the disproportionation rxn. *** +MRH 30-Aug-2009 + + +--- +547 +--- +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH2OH + C2H3 --> C2H4 + CH2O + +pg. 503: Discussion on evaluated data + +Entry 39,19 (a): CH2OH + C2H3 --> C2H4 + CH2O + +Author suggests a disproportionation rate coefficient near the collision limit, due + +to rxn's exothermicity. No data available at the time. +MRH 30-Aug-2009 + + +--- +548 +--- +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: C2H + CH2OH --> C2H2 + CH2O + +pg. 504: Discussion on evaluated data + +Entry 39,21 (a): CH2OH + C2H --> C2H2 + CH2O + +Author suggest a disproportionation rate coefficient of 6.0x10^-11 cm3/molecule/s, due + +to very exothermic rxn. No data available at the time. +MRH 30-Aug-2009 + + +--- +549 +--- +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: HCO + CH2OH --> CH2O + CH2O + +pg. 500: Discussion on evaluated data + +Entry 39,15 (b): CH2OH + HCO --> 2 CH2O + +Author estimates a disproportionation rate coefficient of 3x10^-11 cm3/molecule/s. + +No data available at the time. +MRH 30-Aug-2009 + + +--- +550 +--- +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: OH + CH2OH --> H2O + CH2O + +pg. 497: Discussion on evaluated data + +Entry 39,6: CH2OH + OH --> H2O + CH2O + +Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. + +No data available at the time. +MRH 30-Aug-2009 + + +--- +551 +--- +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH3O + CH2OH --> CH3OH + CH2O + +pg. 505: Discussion on evaluated data + +Entry 39,24: CH2OH + CH3O --> CH3OH + CH2O + +Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. + +No data available at the time. +MRH 30-Aug-2009 + + +--- +552 +--- +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: HO2 + CH2OH --> CH3OH + H2O2 + +pg. 498: Discussion on evaluated data + +Entry 39,7: CH2OH + HO2 --> H2O2 + CH2O + +Author recommends a disproportionation rate coefficient of 2x10^-11 cm3/molecules/s. + +No data available at the time. +MRH 30-Aug-2009 + +--- +600 +--- +(Essentially) Pressure-independent rate coefficient for CH3CHOH + O2 = HO2 + CH3CHO [Zador2009]_. + +Authors computed the following PES: + Entrance channel: CH3CHOH+O2 + Product channels: CH3CHO+HO2, CH2CHOH+HO2, 2-oxiranol+OH + Wells: CH3CH(OO)OH, CH3CH(OOH)O, CH2CH(OOH)OH, CH3CHO--HO2 (hydrogen-bonding) +Geometry optimizations and IRC scans were done using B3LYP/6-311++G(d,p). Single-point energies were computed using + RQCISD(T)/cc-pV(INF)Z. For stationary points with large T1 diagnostics, CASPT2 and MRCI with Davidson corrections + were employed. +The rate coefficients were computed using RRKM/ME techniques developed by Miller and Klippenstein. Low-frequency + torsional modes were treated as hindered rotors using Pitzer-Gwinn; the scan was performed at B3LYP/6-311++G(d,p) and fit + to a Fourier series. An asymmetric Eckart tunneling correction was employed. A simple exponential-down model was used, + where = 100 * (T/298) cm-1. Lennard-Jones parameters for the C2H5O3 isomers were assumed to be sigma = 4.31 Angstroms + and epsilon/kB = 297 K. +The authors solved the PES using VRC-TST, with the following exceptions, in Variflex: + - The TS between CH3CH(OO)OH and CH3CHO--HO2 was treated as the product channel CH3CHO+HO2 + - The CH3CHO--HO2 well, and its TS to the product channel CH3CHO+HO2, were not included + - The CH3CH(OOH)O well, and its TS to the well CH3CH(OO)OH, were not included +The authors calculated k1,zero (collisionless) and k1,inf (high-pressure-limit) over the range 250-1000 K. + The two rate coefficients were similar over most of the temperature range, suggesting a pressure-independent rate + coefficient is adequate. The value reported in RMG is the high-pressure limit. +The authors conclude that the CH3CHO+HO2 product channel dominates at all temperatures and pressures. Hence, the + entire computed k1,inf is assigned to the reaction CH3CHOH+O2=HO2+CH3CHO. Furthermore, the authors detected a strong + signal from the m/z = 44 PIE scan; they concluded this was due to the CH3CHO and CH2CHOH isomers. +This rate coefficient recommendation is up to 3x slower than the previous RMG-employed recommendation, over the valid + temperature range. + +12-OCT-2010 amendement (MRH): Divided pre-exponential A factor by 2 (to account for symmetry of oxygen). + +.. [Zador2009] J. Zador, R.X. Fernandes, Y. Georgievskii, G. Meloni, C.A. Taatjes, J.A. Miller + "The reaction of hydroxyethyl radicals with O2: A theoretical analysis of experimental product study" + Proc. Combust. Inst. 32 (2009) 271-277 diff --git a/output/RMG_database/kinetics_groups/Disproportionation/dictionary.txt b/output/RMG_database/kinetics_groups/Disproportionation/dictionary.txt index 9ef9bc24ad..17ec2edee9 100755 --- a/output/RMG_database/kinetics_groups/Disproportionation/dictionary.txt +++ b/output/RMG_database/kinetics_groups/Disproportionation/dictionary.txt @@ -1,610 +1,669 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Disproportionation dictionary -// -//////////////////////////////////////////////////////////////////////////////// +// JS, remove O2d, it is considered in a new reaction family: Disproportionation_O2d +// JS, change y_1centerbirad definition, so that it wont have CO as child, Aug 22, 2003 + +Y_rad_birad +Union {Y_1centerbirad, Y_rad} + +// Y_2centeradjbirad +// 1 *1 {Os, Ct, Ss} 1 {2,{S,T}} +// 2 {Os, Ct, Ss} 1 {1,{S,T}} + +C2b +1 *1 C 1 {2,T} +2 C 1 {1,T} + +O2_birad +1 *1 O 1 {2,S} +2 O 1 {1,S} Y_1centerbirad -1 *1 {Cs,Cd,O} 2T +1 *1 {Cs,Cd,O,S} 2T O_atom_triplet -1 *1 O 2T +1 *1 O 2T CH2_triplet -1 *1 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 2T {2,S}, {3,S} +2 H 0 {1,S} +3 H 0 {1,S} Y_rad -1 *1 R 1 +1 *1 R 1 H_rad -1 *1 H 1 - -O2_birad -1 *1 O 1 {2,S} -2 O 1 {1,S} - -C2b -1 *1 C 1 {2,T} -2 C 1 {1,T} - -Ct_rad -1 *1 C 1 {2,T} -2 C 0 {1,T} - -O_rad -1 *1 O 1 {2,S} -2 R 0 {1,S} - -O_pri_rad -1 *1 O 1 {2,S} -2 H 0 {1,S} - -O_sec_rad -1 *1 O 1 {2,S} -2 R!H 0 {1,S} - -O_rad/NonDeC -1 *1 O 1 {2,S} -2 Cs 0 {1,S} - -O_rad/NonDeO -1 *1 O 1 {2,S} -2 O 0 {1,S} - -O_rad/OneDe -1 *1 O 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} - -Cd_rad -1 *1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R 0 {1,S} - -Cd_pri_rad -1 *1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} - -Cd_sec_rad -1 *1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R!H 0 {1,S} - -Cd_rad/NonDeC -1 *1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} - -Cd_rad/NonDeO -1 *1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 O 0 {1,S} - -Cd_rad/OneDe -1 *1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} - -Cb_rad -1 *1 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} - -CO_rad -1 *1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R 0 {1,S} - -CO_pri_rad -1 *1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} - -CO_sec_rad -1 *1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H 0 {1,S} - -CO_rad/NonDe -1 *1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O} 0 {1,S} - -CO_rad/OneDe -1 *1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 H 1 Cs_rad -1 *1 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} C_methyl -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} C_pri_rad -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} C_rad/H2/Cs -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} C_rad/H2/Cd -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} C_rad/H2/Ct -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} C_rad/H2/Cb -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} C_rad/H2/CO -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} C_rad/H2/O -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} C_sec_rad -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} C_rad/H/NonDeC -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/H/NonDeO -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O,S} 0 {1,S} C_rad/H/CsO -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 O 0 {1,S} C_rad/H/O2 -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} + +C_rad/H/NonDeS +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 {Cs,S} 0 {1,S} + +C_rad/H/CsS +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} + +C_rad/H/S2 +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} C_rad/H/OneDe -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {1,S} C_rad/H/OneDeC -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} C_rad/H/OneDeO -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} C_rad/H/TwoDe -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} C_ter_rad -1 *1 C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {R!H} 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} C_rad/NonDeC -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cs,O} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} C_rad/Cs3 -1 *1 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/NDMustO -1 *1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 O 0 {1,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} C_rad/OneDe -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} C_rad/Cs2 -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/ODMustO -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} +4 {Cs,O,S} 0 {1,S} C_rad/TwoDe -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {1,S} C_rad/Cs -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} C_rad/TDMustO -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} C_rad/ThreeDe -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} -Cdpri_Rrad -1 *2 Cd 0 {2,S} {3,S} -2 *3 {Cs,Cd,CO,O} 1 {1,S} -3 *4 H 0 {1,S} +Cd_rad +1 *1 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 R 0 {1,S} -Cdpri_Csrad -1 *2 Cd 0 {2,S} {3,S} -2 *3 Cs 1 {1,S} -3 *4 H 0 {1,S} +Cd_pri_rad +1 *1 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 H 0 {1,S} -Cdpri_Cdrad -1 *2 Cd 0 {2,S} {3,S} -2 *3 Cd 1 {1,S} -3 *4 H 0 {1,S} +Cd_sec_rad +1 *1 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {R!H} 0 {1,S} -Cdpri_COrad -1 *2 Cd 0 {2,S} {3,S} -2 *3 CO 1 {1,S} -3 *4 H 0 {1,S} +Cd_rad/NonDeC +1 *1 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} -Cdpri_Orad -1 *2 Cd 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 *4 H 0 {1,S} +Cd_rad/NonDeO +1 *1 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 O 0 {1,S} -COpri_Rrad -1 *2 CO 0 {2,S} {3,S} -2 *3 {Cs,Cd,CO,O} 1 {1,S} -3 *4 H 0 {1,S} +Cd_rad/OneDe +1 *1 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} -COpri_Csrad -1 *2 CO 0 {2,S} {3,S} -2 *3 Cs 1 {1,S} -3 *4 H 0 {1,S} +Ct_rad +1 *1 C 1 {2,T} +2 C 0 {1,T} -COpri_Cdrad -1 *2 CO 0 {2,S} {3,S} -2 *3 Cd 1 {1,S} -3 *4 H 0 {1,S} +Cb_rad +1 *1 Cb 1 {2,B}, {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} -COpri_COrad -1 *2 CO 0 {2,S} {3,S} -2 *3 CO 1 {1,S} -3 *4 H 0 {1,S} +CO_rad +1 *1 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 R 0 {1,S} -COpri_Orad -1 *2 CO 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 *4 H 0 {1,S} +CO_pri_rad +1 *1 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 H 0 {1,S} -O_Rrad -1 *2 O 0 {2,S} {3,S} -2 *3 {Cs,Cd,CO} 1 {1,S} -3 *4 H 0 {1,S} +CO_sec_rad +1 *1 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {R!H} 0 {1,S} -O_Csrad -1 *2 O 0 {2,S} {3,S} -2 *3 Cs 1 {1,S} -3 *4 H 0 {1,S} +CO_rad/NonDe +1 *1 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} -O_Cdrad -1 *2 O 0 {2,S} {3,S} -2 *3 Cd 1 {1,S} -3 *4 H 0 {1,S} +CO_rad/OneDe +1 *1 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} -O_COrad -1 *2 O 0 {2,S} {3,S} -2 *3 CO 1 {1,S} -3 *4 H 0 {1,S} +O_rad +1 *1 O 1 {2,S} +2 R 0 {1,S} + +O_pri_rad +1 *1 O 1 {2,S} +2 H 0 {1,S} + +O_sec_rad +1 *1 O 1 {2,S} +2 {R!H} 0 {1,S} + +O_rad/NonDeC +1 *1 O 1 {2,S} +2 Cs 0 {1,S} + +O_rad/NonDeO +1 *1 O 1 {2,S} +2 O 0 {1,S} + +O_rad/OneDe +1 *1 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +S_rad +1 *1 S 1 {2,S} +2 R 0 {1,S} + +S_pri_rad +1 *1 S 1 {2,S} +2 H 0 {1,S} + +S_sec_rad +1 *1 S 1 {2,S} +2 {R!H} 0 {1,S} + +S_rad/NonDeC +1 *1 S 1 {2,S} +2 Cs 0 {1,S} + +S_rad/NonDeS +1 *1 S 1 {2,S} +2 S 0 {1,S} + +S_rad/OneDe +1 *1 S 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +XH_Rrad +1. *2 {R!H} 0 {2,S}, {3,S} +2. *3 {R!H} 1 {1,S} +3. *4 H 0 {1,S} Cmethyl_Rrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O} 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 {Cs,Cd,CO,O,S} 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. H 0 {1,S} Cmethyl_Csrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cs 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. H 0 {1,S} Cmethyl_Cdrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cd 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. H 0 {1,S} Cmethyl_COrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 CO 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. H 0 {1,S} Cmethyl_Orad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 O 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 O 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. H 0 {1,S} + +Cmethyl_Srad +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 S 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. H 0 {1,S} Cpri_Rrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O} 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 R!H 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 {Cs,Cd,CO,O,S} 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. {R!H} 0 {1,S} C/H2/Nd_Rrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O} 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 {Cs,Cd,CO,O,S} 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. {Cs,O,S} 0 {1,S} C/H2/Nd_Csrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cs 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. {Cs,O,S} 0 {1,S} C/H2/Nd_Cdrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cd 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. {Cs,O,S} 0 {1,S} C/H2/Nd_COrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 CO 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. {Cs,O,S} 0 {1,S} C/H2/Nd_Orad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 O 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 O 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. {Cs,O,S} 0 {1,S} C/H2/De_Rrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O} 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 {Cs,Cd,CO,O,S} 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H2/De_Csrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cs 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H2/De_Cdrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cd 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H2/De_COrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 CO 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H2/De_Orad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 O 1 {1,S} -3 *4 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 O 1 {1,S} +3. *4 H 0 {1,S} +4. H 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} Csec_Rrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O} 1 {1,S} -3 *4 H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 {Cs,Cd,CO,O,S} 1 {1,S} +3. *4 H 0 {1,S} +4. {R!H} 0 {1,S} +5. {R!H} 0 {1,S} C/H/NdNd_Rrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O} 1 {1,S} -3 *4 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 {Cs,Cd,CO,O,S} 1 {1,S} +3. *4 H 0 {1,S} +4. {Cs,O,S} 0 {1,S} +5. {Cs,O,S} 0 {1,S} C/H/NdNd_Csrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs 1 {1,S} -3 *4 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cs 1 {1,S} +3. *4 H 0 {1,S} +4. {Cs,O,S} 0 {1,S} +5. {Cs,O,S} 0 {1,S} C/H/NdNd_Cdrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd 1 {1,S} -3 *4 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cd 1 {1,S} +3. *4 H 0 {1,S} +4. {Cs,O,S} 0 {1,S} +5. {Cs,O,S} 0 {1,S} C/H/NdNd_COrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO 1 {1,S} -3 *4 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 CO 1 {1,S} +3. *4 H 0 {1,S} +4. {Cs,O,S} 0 {1,S} +5. {Cs,O,S} 0 {1,S} C/H/NdNd_Orad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 O 1 {1,S} -3 *4 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 O 1 {1,S} +3. *4 H 0 {1,S} +4. {Cs,O,S} 0 {1,S} +5. {Cs,O,S} 0 {1,S} C/H/NdDe_Rrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O} 1 {1,S} -3 *4 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 {Cs,Cd,CO,O,S} 1 {1,S} +3. *4 H 0 {1,S} +4. {Cs,O,S} 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H/NdDe_Csrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs 1 {1,S} -3 *4 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cs 1 {1,S} +3. *4 H 0 {1,S} +4. {Cs,O,S} 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H/NdDe_Cdrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd 1 {1,S} -3 *4 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cd 1 {1,S} +3. *4 H 0 {1,S} +4. {Cs,O,S} 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H/NdDe_COrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO 1 {1,S} -3 *4 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 CO 1 {1,S} +3. *4 H 0 {1,S} +4. {Cs,O,S} 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H/NdDe_Orad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 O 1 {1,S} -3 *4 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 O 1 {1,S} +3. *4 H 0 {1,S} +4. {Cs,O,S} 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H/DeDe_Rrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 {Cs,Cd,CO,O} 1 {1,S} -3 *4 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 {Cs,Cd,CO,O,S} 1 {1,S} +3. *4 H 0 {1,S} +4. {Cd,Ct,Cb,CO} 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H/DeDe_Csrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs 1 {1,S} -3 *4 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cs 1 {1,S} +3. *4 H 0 {1,S} +4. {Cd,Ct,Cb,CO} 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H/DeDe_Cdrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd 1 {1,S} -3 *4 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 Cd 1 {1,S} +3. *4 H 0 {1,S} +4. {Cd,Ct,Cb,CO} 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H/DeDe_COrad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO 1 {1,S} -3 *4 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 CO 1 {1,S} +3. *4 H 0 {1,S} +4. {Cd,Ct,Cb,CO} 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} C/H/DeDe_Orad -1 *2 C 0 {2,S} {3,S} {4,S} {5,S} -2 *3 O 1 {1,S} -3 *4 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1. *2 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2. *3 O 1 {1,S} +3. *4 H 0 {1,S} +4. {Cd,Ct,Cb,CO} 0 {1,S} +5. {Cd,Ct,Cb,CO} 0 {1,S} -Y_H1 -1 *4 H 0 {2,S} -2 *1 {O,Cs,Cd} 1 {1,S} +Cdpri_Rrad +1. *2 Cd 0 {2,S}, {3,S} +2. *3 {Cs,Cd,CO,O,S} 1 {1,S} +3. *4 H 0 {1,S} -Y_H2 -1 *4 H 0 {2,S} -2 *1 R 0 {1,S} +Cdpri_Csrad +1. *2 Cd 0 {2,S}, {3,S} +2. *3 Cs 1 {1,S} +3. *4 H 0 {1,S} -Y_rad_birad -Union {Y_1centerbirad, Y_rad} +Cdpri_Cdrad +1. *2 Cd 0 {2,S}, {3,S} +2. *3 Cd 1 {1,S} +3. *4 H 0 {1,S} -XH_Rrad -1 *2 R!H 0 {2,S} {3,S} -2 *3 R!H 1 {1,S} -3 *4 H 0 {1,S} +Cdpri_COrad +1. *2 Cd 0 {2,S}, {3,S} +2. *3 CO 1 {1,S} +3. *4 H 0 {1,S} -X_R -1 *2 R!H 0 {2,D} -2 *3 R!H 0 {1,D} +Cdpri_Orad +1. *2 Cd 0 {2,S}, {3,S} +2. *3 O 1 {1,S} +3. *4 H 0 {1,S} -Y_H -Union {Y_H1, Y_H2} +COpri_Rrad +1. *2 CO 0 {2,S}, {3,S} +2. *3 {Cs,Cd,CO,O,S} 1 {1,S} +3. *4 H 0 {1,S} +COpri_Csrad +1. *2 CO 0 {2,S}, {3,S} +2. *3 Cs 1 {1,S} +3. *4 H 0 {1,S} + +COpri_Cdrad +1. *2 CO 0 {2,S}, {3,S} +2. *3 Cd 1 {1,S} +3. *4 H 0 {1,S} + +COpri_COrad +1. *2 CO 0 {2,S}, {3,S} +2. *3 CO 1 {1,S} +3. *4 H 0 {1,S} + +COpri_Orad +1. *2 CO 0 {2,S}, {3,S} +2. *3 O 1 {1,S} +3. *4 H 0 {1,S} + +O_Rrad +1. *2 O 0 {2,S}, {3,S} +2. *3 {Cs,Cd,CO,O,S} 1 {1,S} +3. *4 H 0 {1,S} + +O_Csrad +1. *2 O 0 {2,S}, {3,S} +2. *3 Cs 1 {1,S} +3. *4 H 0 {1,S} + +O_Cdrad +1. *2 O 0 {2,S}, {3,S} +2. *3 Cd 1 {1,S} +3. *4 H 0 {1,S} + +O_COrad +1. *2 O 0 {2,S}, {3,S} +2. *3 CO 1 {1,S} +3. *4 H 0 {1,S} + +O_Orad +1. *2 O 0 {2,S}, {3,S} +2. *3 O 1 {1,S} +3. *4 H 0 {1,S} + +S_Rrad +1. *2 S 0 {2,S}, {3,S} +2. *3 {Cs,Cd,S} 1 {1,S} +3. *4 H 0 {1,S} + +S_Csrad +1. *2 S 0 {2,S}, {3,S} +2. *3 Cs 1 {1,S} +3. *4 H 0 {1,S} + +S_Cdrad +1. *2 S 0 {2,S}, {3,S} +2. *3 Cd 1 {1,S} +3. *4 H 0 {1,S} + +S_Srad +1. *2 S 0 {2,S}, {3,S} +2. *3 S 1 {1,S} +3. *4 H 0 {1,S} diff --git a/output/RMG_database/kinetics_groups/Disproportionation/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/Disproportionation/forbiddenGroups.txt index 0e4ca37e7c..d808c06fd3 100644 --- a/output/RMG_database/kinetics_groups/Disproportionation/forbiddenGroups.txt +++ b/output/RMG_database/kinetics_groups/Disproportionation/forbiddenGroups.txt @@ -1,15 +1,8 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// dictionary -// -//////////////////////////////////////////////////////////////////////////////// - -O2d -1 *2 O 0 {2,D} -2 *3 O 0 {1,D} - O_Orad -1 *2 O 0 {2,S} {3,S} -2 *3 O 1 {1,S} -3 *4 H 0 {1,S} +1. *2 O 0 {2,S}, {3,S} +2. *3 O 1 {1,S} +3. *4 H 0 {1,S} +O2d +1 *2 O 0 {2,D} +2 *3 O 0 {1,D} \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/Disproportionation/rateLibrary.txt b/output/RMG_database/kinetics_groups/Disproportionation/rateLibrary.txt index b2cffc8f86..6f8146a8d5 100755 --- a/output/RMG_database/kinetics_groups/Disproportionation/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/Disproportionation/rateLibrary.txt @@ -1,72 +1,107 @@ -// The format for the data in this rate library +// rate library for f09a: Disproportionation reaction +// original from rate_library_4.txt, Cath, 03/07/28 + +// JS, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -485 Y_rad_birad XH_Rrad 300-1500 3.00e+11 0.00 0.00 0.00 0 0 0 0 0 Default -487 O2_birad Cmethyl_Csrad 700-2500 1.06e+10 0.00 0.00 0.00 *3 0 0 0 4 Tsang [91] Literature review. -488 CH2_triplet Cmethyl_Csrad 300-2500 3.01e+13 0.00 0.00 0.00 *2 0 0 0 4 Tsang [91] Literature review. -489 H_rad Cmethyl_Csrad 300-2500 3.61e+12 0.00 0.00 0.00 *2 0 0 0 4 Tsang [91] Literature review. -490 H_rad Cmethyl_Csrad 300-2500 1.81e+12 0.00 0.00 0.00 *3 0 0 0 4 Tsang [89] Literature review. -491 C_methyl Cmethyl_Csrad 300-2500 2.19e+14 -0.68 0.00 0.00 *1.1 0 0 0 4 Tsang [91] Literature review. -492 C_rad/H2/Cs Cmethyl_Csrad 300-2500 2.30e+13 -0.35 0.00 0.00 *1.1 0 0 0 4 Tsang [91] Literature review. -493 C_rad/H2/Cd Cmethyl_Csrad 300-2500 2.29e+13 -0.35 0.00 -0.13 *3 0 0 0 4 Tsang [93] Literature review. -494 C_rad/H2/O Cmethyl_Csrad 300-2500 2.89e+12 0.00 0.00 0.00 *5 0 0 0 4 Tsang [91] Literature review. -495 C_rad/H/NonDeC Cmethyl_Csrad 300-2500 2.11e+14 -0.70 0.00 0.00 *2 0 0 0 4 Tsang [91] Literature review. -496 C_rad/Cs3 Cmethyl_Csrad 300-2500 2.86e+15 -1.10 0.00 0.00 *1.7 0 0 0 4 Tsang [92] Literature review. -497 Cd_pri_rad Cmethyl_Csrad 300-2500 1.52e+14 -0.70 0.00 0.00 *1.5 0 0 0 4 Tsang [91] Literature review. -498 Ct_rad Cmethyl_Csrad 300-2500 3.61e+12 0.00 0.00 0.00 *2 0 0 0 4 Tsang [91] Literature review. -499 O_pri_rad Cmethyl_Csrad 300-2500 2.41e+13 0.00 0.00 0.00 *3 0 0 0 4 Tsang [91] Literature review. -500 H_rad Cmethyl_Orad 300-1000 1.81e+13 0.00 0.00 0.00 *3.16 0 0 0 4 Baulch et al [95] literature review. -501 O2_birad C/H2/Nd_Csrad 500-900 2.26e+10 0.00 0.00 0.00 *3 0 0 0 4 Tsang [91] Literature review. -502 CH2_triplet C/H2/Nd_Csrad 300-2500 1.81e+12 0.00 0.00 0.00 *5 0 0 0 4 Tsang [91] Literature review. -503 H_rad C/H2/Nd_Csrad 300-2500 1.81e+12 0.00 0.00 0.00 *2 0 0 0 4 Tsang [91] Literature review. -504 C_methyl C/H2/Nd_Csrad 300-2500 1.15e+13 -0.32 0.00 0.00 *1.7 0 0 0 4 Tsang [91] Literature review. -505 C_rad/H2/Cs C/H2/Nd_Csrad 300-2500 1.45e+12 0.00 0.00 0.00 *1.4 0 0 0 4 Tsang [91] Literature review. -506 C_rad/H2/Cd C/H2/Nd_Csrad 300-2500 1.45e+12 0.00 0.00 -0.13 *3 0 0 0 4 Tsang [93] Literature review. -507 C_rad/H2/O C/H2/Nd_Csrad 300-2500 4.82e+11 0.00 0.00 0.00 *3 0 0 0 4 Tsang [91] Literature review. -508 C_rad/H/NonDeC C/H2/Nd_Csrad 300-2500 5.13e+13 -0.35 0.00 0.00 *2 0 0 0 4 Tsang [91] Literature review. -509 C_rad/Cs3 C/H2/Nd_Csrad 300-2500 2.16e+14 -0.75 0.00 0.00 *2 0 0 0 4 Tsang [92] Literature review. -510 Cd_pri_rad C/H2/Nd_Csrad 300-2500 1.21e+12 0.00 0.00 0.00 *3 0 0 0 4 Tsang [91] Literature review. -511 Ct_rad C/H2/Nd_Csrad 300-2500 6.03e+12 0.00 0.00 0.00 *3 0 0 0 4 Tsang [91] Literature review. -512 O_pri_rad C/H2/Nd_Csrad 300-2500 2.41e+13 0.00 0.00 0.00 *3 0 0 0 4 Tsang [91] Literature review. -513 O2_birad C/H/NdNd_Csrad 600-1000 1.20e+10 0.00 0.00 0.00 *5 0 0 0 4 Tsang [92] Literature review. -514 Ct_rad C/H/NdNd_Csrad 300-2500 6.03e+12 0.00 0.00 0.00 *3 0 0 0 4 Tsang [92] Literature review. -515 H_rad C/H/NdNd_Csrad 300-2500 9.04e+11 0.00 0.00 0.00 *2 0 0 0 4 Tsang [92] Literature review. -516 C_methyl C/H/NdNd_Csrad 300-2500 6.02e+12 -0.32 0.00 0.00 *2 0 0 0 4 Tsang [92] Literature review. -517 C_rad/H2/Cs C/H/NdNd_Csrad 300-2500 8.43e+11 0.00 0.00 0.00 *2 0 0 0 4 Tsang [92] Literature review. -518 C_rad/H2/O C/H/NdNd_Csrad 300-2500 2.41e+11 0.00 0.00 0.00 *3 0 0 0 4 Tsang [92] Literature review. -519 C_rad/H2/Cd C/H/NdNd_Csrad 300-2500 7.83e+11 0.00 0.00 -0.13 *3 0 0 0 4 Tsang [93] Literature review. -520 C_rad/H/NonDeC C/H/NdNd_Csrad 300-2500 2.56e+13 -0.35 0.00 0.00 *2 0 0 0 4 Tsang [92] Literature review. -521 C_rad/Cs3 C/H/NdNd_Csrad 300-2500 1.08e+14 -0.75 0.00 0.00 *2 0 0 0 4 Tsang [92] Literature review. -522 Cd_pri_rad C/H/NdNd_Csrad 300-2500 8.43e+11 0.00 0.00 0.00 *4 0 0 0 4 Tsang [92] Literature review. -523 O_pri_rad C/H/NdNd_Csrad 300-2500 1.21e+13 0.00 0.00 0.00 *3 0 0 0 4 Tsang [92] Literature review. -524 O2_birad Cdpri_Csrad 300-2500 6.02e+11 0.00 0.00 13.55 0 0 0 0 4 Tsang [93] Literature review. -525 H_rad Cdpri_Csrad 300-2500 1.81e+13 0.00 0.00 0.00 *3 0 0 0 4 Tsang [93] Literature review. -526 C_methyl Cdpri_Csrad 300-2500 3.01e+12 -0.32 0.00 -0.13 *3 0 0 0 4 Tsang [93] Literature review. -527 C_rad/H2/Cs Cdpri_Csrad 300-2500 9.64e+11 0.00 0.00 -0.13 *2 0 0 0 4 Tsang [93] Literature review. -528 C_rad/H2/Cd Cdpri_Csrad 300-2500 8.43e+10 0.00 0.00 -0.26 *2.5 0 0 0 4 Tsang [93] Literature review. -529 C_rad/H/NonDeC Cdpri_Csrad 300-2500 4.58e+12 -0.35 0.00 -0.13 *3 0 0 0 4 Tsang [93] Literature review. -530 C_rad/Cs3 Cdpri_Csrad 300-2500 2.89e+13 -0.75 0.00 -0.13 *3 0 0 0 4 Tsang [93] Literature review. -531 Cd_pri_rad Cdpri_Csrad 300-2500 2.41e+12 0.00 0.00 0.00 *3 0 0 0 4 Tsang [93] Literature review. -532 O_pri_rad Cdpri_Csrad 300-2500 6.03e+12 0.00 0.00 0.00 *3 0 0 0 4 Tsang [93] Literature review. -533 O2_birad O_Csrad 298 5.72e+12 0.00 0.00 0.00 *2 0 0 0 4 Atkinson et al [98] literature review. -534 O2_birad O_Csrad 298 2.92e+12 0.00 0.00 0.00 *1.3 0 0 0 4 Atkinson et al [98] literature review. -535 O2_birad O_Csrad 200-300 2.74e+12 0.00 0.00 0.00 *1.3 0 0 0.4 4 DeMore et al [183] literature review. -536 O_atom_triplet O_Csrad 298 9.04e+13 0.00 0.00 0.00 3.01e+13 0 0 0 3 Grotheer et al [189]. -537 CH2_triplet O_Csrad 300-2500 1.21e+12 0.00 0.00 0.00 *3 0 0 0 4 Tsang [90] Literature review. -538 H_rad O_Csrad 295 2.00e+13 0.00 0.00 0.00 1e+13 0 0 0 4 Edelbuttel-Einhaus et al [190]. -539 H_rad O_Csrad 300-2500 6.03e+12 0.00 0.00 0.00 *3 0 0 0 4 Tsang [90] Literature review. -540 C_methyl O_Csrad 298 8.49e+13 0.00 0.00 0.00 0 0 0 0 3 Pagsberg et al [191]. -541 C_methyl O_Csrad 300-2500 2.41e+12 0.00 0.00 0.00 *5 0 0 0 4 Tsang [90] Literature review. -542 C_rad/H2/Cs O_Csrad 300-2500 2.41e+12 0.00 0.00 0.00 *5 0 0 0 4 Tsang [90] Literature review. -543 C_rad/H2/Cd O_Csrad 300-2500 1.81e+13 0.00 0.00 0.00 *2.5 0 0 0 4 Tsang [93] Literature review. -544 C_rad/H2/O O_Csrad 300-2500 4.82e+12 0.00 0.00 0.00 *2 0 0 0 4 Tsang [90] Literature review. -545 C_rad/H/NonDeC O_Csrad 300-2500 2.35e+12 0.00 0.00 0.00 *5 0 0 0 4 Tsang [91] Literature review. -546 C_rad/Cs3 O_Csrad 300-2500 3.47e+14 -0.75 0.00 0.00 *3 0 0 0 4 Tsang [92] Literature review. -547 Cd_pri_rad O_Csrad 300-2500 3.01e+13 0.00 0.00 0.00 *2.5 0 0 0 4 Tsang [90] Literature review. -548 Ct_rad O_Csrad 300-2500 3.61e+13 0.00 0.00 0.00 *5 0 0 0 4 Tsang [90] Literature review. -549 CO_pri_rad O_Csrad 300-2500 1.81e+14 0.00 0.00 0.00 *3 0 0 0 4 Tsang [90] Literature review. -550 O_pri_rad O_Csrad 300-2500 2.41e+13 0.00 0.00 0.00 *2 0 0 0 4 Tsang [90] Literature review. -551 O_rad/NonDeC O_Csrad 300-2500 2.41e+13 0.00 0.00 0.00 *2 0 0 0 4 Tsang [90] Literature review. -552 O_rad/NonDeO O_Csrad 300-2500 1.21e+13 0.00 0.00 0.00 *2 0 0 0 4 Tsang [90] Literature review. -600 O2_birad O_Csrad 250-1000 2.34e+11 0.33 0.00 -1.06 0 0 0 0 1 Zador et al. -20001 O2_birad XH_Rrad 300-1500 3.00e+11 0.00 0.00 0.00 0 0 0 0 0 +// f09a_Disproportionation +// changing root number into 3e11, 0, 0 according to Wing Tsang . J. Phys. Chem. Ref. Data 1991, 20, 221-273, JS, july 27, 2003 +// add 10001 to give HO2. + R. -> O2 + HR, JS, july 27, 2003 + +// JS, Aug, 5, 2003 +// move the following rate constants of O2 + XH_Rrad into the new reaction family: Disproportionation_O2d +// move #: 487, 501, 513, 514, 533, 534, 535 + +// Catherina Wijaya thesis, pg 157 + +// [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +// [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +// [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +// [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +// [95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +// Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. +// [189] Grotheer, H.; Riekert, G.; Walter, D.; Just, T. Symp. Int. Combust. Proc. 1989, 22, 963. +// [190] Edelbuttel-Einhaus, J.; Hoyermann, K.; Rohde, G.; Seeba, J. Symp. Int. Combust. Proc. 1992, 22, 661. +// [191] Pagsberg, P.; Munk, J.; Sillesen, A.; Anastasi, C. Chem. Phys. Lett. 1988, 146, 375. +// [A] Tycholiz, D.R.; Knight, A.R.; J. Am. Chem. Soc. 95 1973 + + +//No. Y_rad_birad XH_Rrad Temp. A n a E0 DA Dn Da DE0 Rank Comments +485. Y_rad_birad XH_Rrad 300-1500 3E+11 0 0 0 0 0 0 0 0 Default +488. CH2_triplet Cmethyl_Csrad 300-2500 3.01E+13 0 0 0 *2.0 0 0 0 4 Tsang [91] Literature review. +489. H_rad Cmethyl_Csrad 300-2500 3.61E+12 0 0 0 *2.0 0 0 0 4 Tsang [91] Literature review. +490. H_rad Cmethyl_Csrad 300-2500 1.81E+12 0 0 0 *3.0 0 0 0 4 Tsang [89] Literature review. +//491. C_methyl Cmethyl_Csrad 300-2500 9.41E+10 0.68 0 0 *1.5 0 0 0 4 Tsang [91] Literature review. +491. C_methyl Cmethyl_Csrad 300-2500 2.19E+14 -0.68 0 0 *1.1 0 0 0 4 Tsang [91] Literature review. +492. C_rad/H2/Cs Cmethyl_Csrad 300-2500 2.3E+13 -0.35 0 0 *1.1 0 0 0 4 Tsang [91] Literature review. +493. C_rad/H2/Cd Cmethyl_Csrad 300-2500 2.29E+13 -0.35 0 -0.13 *3.0 0 0 0 4 Tsang [93] Literature review. +494. C_rad/H2/O Cmethyl_Csrad 300-2500 2.89E+12 0 0 0 *5.0 0 0 0 4 Tsang [91] Literature review. +495. C_rad/H/NonDeC Cmethyl_Csrad 300-2500 2.11E+14 -0.70 0 0 *2.0 0 0 0 4 Tsang [91] Literature review. +496. C_rad/Cs3 Cmethyl_Csrad 300-2500 2.86E+15 -1.10 0 0 *1.7 0 0 0 4 Tsang [92] Literature review. +497. Cd_pri_rad Cmethyl_Csrad 300-2500 1.52E+14 -0.70 0 0 *1.5 0 0 0 4 Tsang [91] Literature review. +498. Ct_rad Cmethyl_Csrad 300-2500 3.61E+12 0 0 0 *2.0 0 0 0 4 Tsang [91] Literature review. +499. O_pri_rad Cmethyl_Csrad 300-2500 2.41E+13 0 0 0 *3.0 0 0 0 4 Tsang [91] Literature review. +500. H_rad Cmethyl_Orad 300-1000 1.81E+13 0 0 0 *3.16 0 0 0 4 Baulch et al [95] literature review. +502. CH2_triplet C/H2/Nd_Csrad 300-2500 1.81E+12 0 0 0 *5.0 0 0 0 4 Tsang [91] Literature review. +503. H_rad C/H2/Nd_Csrad 300-2500 1.81E+12 0 0 0 *2.0 0 0 0 4 Tsang [91] Literature review. +504. C_methyl C/H2/Nd_Csrad 300-2500 1.15E+13 -0.32 0 0 *1.7 0 0 0 4 Tsang [91] Literature review. +505. C_rad/H2/Cs C/H2/Nd_Csrad 300-2500 1.45E+12 0 0 0 *1.4 0 0 0 4 Tsang [91] Literature review. +506. C_rad/H2/Cd C/H2/Nd_Csrad 300-2500 1.45E+12 0 0 -0.13 *3.0 0 0 0 4 Tsang [93] Literature review. +507. C_rad/H2/O C/H2/Nd_Csrad 300-2500 4.82E+11 0 0 0 *3.0 0 0 0 4 Tsang [91] Literature review. +508. C_rad/H/NonDeC C/H2/Nd_Csrad 300-2500 5.13E+13 -0.35 0 0 *2.0 0 0 0 4 Tsang [91] Literature review. +509. C_rad/Cs3 C/H2/Nd_Csrad 300-2500 2.16E+14 -0.75 0 0 *2.0 0 0 0 4 Tsang [92] Literature review. +510. Cd_pri_rad C/H2/Nd_Csrad 300-2500 1.21E+12 0 0 0 *3.0 0 0 0 4 Tsang [91] Literature review. +511. Ct_rad C/H2/Nd_Csrad 300-2500 6.03E+12 0 0 0 *3.0 0 0 0 4 Tsang [91] Literature review. +512. O_pri_rad C/H2/Nd_Csrad 300-2500 2.41E+13 0 0 0 *3.0 0 0 0 4 Tsang [91] Literature review. +//514. CH2_triplet C/H/NdNd_Csrad 300-2500 6.03E+12 0 0 0 *3.0 0 0 0 4 Tsang [92] Literature review. C2H + iso-C4H9--> C2H2 + iso-C4H8 +514. Ct_rad C/H/NdNd_Csrad 300-2500 6.03E+12 0 0 0 *3.0 0 0 0 4 Tsang [92] Literature review. +515. H_rad C/H/NdNd_Csrad 300-2500 9.04E+11 0 0 0 *2.0 0 0 0 4 Tsang [92] Literature review. +516. C_methyl C/H/NdNd_Csrad 300-2500 6.02E+12 -0.32 0 0 *2.0 0 0 0 4 Tsang [92] Literature review. +517. C_rad/H2/Cs C/H/NdNd_Csrad 300-2500 8.43E+11 0 0 0 *2.0 0 0 0 4 Tsang [92] Literature review. +518. C_rad/H2/O C/H/NdNd_Csrad 300-2500 2.41E+11 0 0 0 *3.0 0 0 0 4 Tsang [92] Literature review. +519. C_rad/H2/Cd C/H/NdNd_Csrad 300-2500 7.83E+11 0 0 -0.13 *3.0 0 0 0 4 Tsang [93] Literature review. +520. C_rad/H/NonDeC C/H/NdNd_Csrad 300-2500 2.56E+13 -0.35 0 0 *2.0 0 0 0 4 Tsang [92] Literature review. +521. C_rad/Cs3 C/H/NdNd_Csrad 300-2500 1.08E+14 -0.75 0 0 *2.0 0 0 0 4 Tsang [92] Literature review. +522. Cd_pri_rad C/H/NdNd_Csrad 300-2500 8.43E+11 0 0 0 *4.0 0 0 0 4 Tsang [92] Literature review. +523. O_pri_rad C/H/NdNd_Csrad 300-2500 1.21E+13 0 0 0 *3.0 0 0 0 4 Tsang [92] Literature review. +525. H_rad Cdpri_Csrad 300-2500 1.81E+13 0 0 0 *3.0 0 0 0 4 Tsang [93] Literature review. +526. C_methyl Cdpri_Csrad 300-2500 3.01E+12 -0.32 0 -0.13 *3.0 0 0 0 4 Tsang [93] Literature review. +527. C_rad/H2/Cs Cdpri_Csrad 300-2500 9.64E+11 0 0 -0.13 *2.0 0 0 0 4 Tsang [93] Literature review. +528. C_rad/H2/Cd Cdpri_Csrad 300-2500 8.43E+10 0 0 -0.26 *2.5 0 0 0 4 Tsang [93] Literature review. +529. C_rad/H/NonDeC Cdpri_Csrad 300-2500 4.58E+12 -0.35 0 -0.13 *3.0 0 0 0 4 Tsang [93] Literature review. +530. C_rad/Cs3 Cdpri_Csrad 300-2500 2.89E+13 -0.75 0 -0.13 *3.0 0 0 0 4 Tsang [93] Literature review. +531. Cd_pri_rad Cdpri_Csrad 300-2500 2.41E+12 0 0 0 *3.0 0 0 0 4 Tsang [93] Literature review. +532. O_pri_rad Cdpri_Csrad 300-2500 6.03E+12 0 0 0 *3.0 0 0 0 4 Tsang [93] Literature review. +536. O_atom_triplet O_Csrad 298 9.04E+13 0 0 0 3.01E+13 0 0 0 3 Grotheer et al [189]. +537. CH2_triplet O_Csrad 300-2500 1.21E+12 0 0 0 *3.0 0 0 0 4 Tsang [90] Literature review. +538. H_rad O_Csrad 295 2.0E+13 0 0 0 1.0E+13 0 0 0 4 Edelbuttel-Einhaus et al [190]. +539. H_rad O_Csrad 300-2500 6.03E+12 0 0 0 *3.0 0 0 0 4 Tsang [90] Literature review. +540. C_methyl O_Csrad 298 8.49E+13 0 0 0 0 0 0 0 3 Pagsberg et al [191]. +541. C_methyl O_Csrad 300-2500 2.41E+12 0 0 0 *5.0 0 0 0 4 Tsang [90] Literature review. +542. C_rad/H2/Cs O_Csrad 300-2500 2.41E+12 0 0 0 *5.0 0 0 0 4 Tsang [90] Literature review. +543. C_rad/H2/Cd O_Csrad 300-2500 1.81E+13 0 0 0 *2.5 0 0 0 4 Tsang [93] Literature review. +544. C_rad/H2/O O_Csrad 300-2500 4.82E+12 0 0 0 *2.0 0 0 0 4 Tsang [90] Literature review. +545. C_rad/H/NonDeC O_Csrad 300-2500 2.35E+12 0 0 0 *5.0 0 0 0 4 Tsang [91] Literature review. +546. C_rad/Cs3 O_Csrad 300-2500 3.47E+14 -0.75 0 0 *3.0 0 0 0 4 Tsang [92] Literature review. +547. Cd_pri_rad O_Csrad 300-2500 3.01E+13 0 0 0 *2.5 0 0 0 4 Tsang [90] Literature review. +548. Ct_rad O_Csrad 300-2500 3.61E+13 0 0 0 *5.0 0 0 0 4 Tsang [90] Literature review. +549. CO_pri_rad O_Csrad 300-2500 1.81E+14 0 0 0 *3.0 0 0 0 4 Tsang [90] Literature review. +550. O_pri_rad O_Csrad 300-2500 2.41E+13 0 0 0 *2.0 0 0 0 4 Tsang [90] Literature review. +551. O_rad/NonDeC O_Csrad 300-2500 2.41E+13 0 0 0 *2.0 0 0 0 4 Tsang [90] Literature review. +552. O_rad/NonDeO O_Csrad 300-2500 1.21E+13 0 0 0 *2.0 0 0 0 4 Tsang [90] Literature review. +20001. O2_birad XH_Rrad 300-1500 3E+11 0 0 0 0 0 0 0 0 +//487. O2_birad Cmethyl_Csrad 700-2500 1.05833E+10 0 0 0 *3.0 0 0 0 4 Tsang [91] Literature review. +//501. O2_birad C/H2/Nd_Csrad 500-900 2.25825E+10 0 0 0 *3.0 0 0 0 4 Tsang [91] Literature review. +513. O2_birad C/H/NdNd_Csrad 600-1000 1.2044E+10 0 0 0 *5.0 0 0 0 4 Tsang [92] Literature review. +524. O2_birad Cdpri_Csrad 300-2500 6.022E+11 0 0 13.55 0 0 0 0 4 Tsang [93] Literature review. +533. O2_birad O_Csrad 298 5.7209E+12 0 0 0 *2.0 0 0 0 4 Atkinson et al [98] literature review. +534. O2_birad O_Csrad 298 2.92067E+12 0 0 0 *1.3 0 0 0 4 Atkinson et al [98] literature review. +535. O2_birad O_Csrad 200-300 2.74001E+12 0 0 0 *1.3 0 0 0.40 4 DeMore et al [183] literature review. +600. O2_birad O_Csrad 250-1000 2.3413E+11 0.3321 0 -1.0635 0 0 0 0 1 Zador et al. +553. S_rad/NonDeC Cmethyl_Srad 298 9.79E+11 0 0 0 0 0 0 0 4 Tycholiz et al [A]. +554. C_rad/H/CsS C/H2/Nd_Csrad 300-1500 3.37E-06 4.35 0 1.14 0 0 0 0 3 CAC calc CBS-QB3 1dhr + + +// These nodes were modified by AJ on Sept 20, 2011 using rates reported by Miyoshi in dx.doi.org/10.1021/jp112152n +487. O2_birad Cmethyl_Csrad 700-2500 7.23E+12 0 0 15.99 *3.0 0 0 0 4 [AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n +501. O2_birad C/H2/Nd_Csrad 500-900 4.5825E+12 0 0 14.85 *3.0 0 0 0 4 [AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n diff --git a/output/RMG_database/kinetics_groups/Disproportionation/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Disproportionation/reactionAdjList.txt index dce63f687a..066570d13d 100755 --- a/output/RMG_database/kinetics_groups/Disproportionation/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/Disproportionation/reactionAdjList.txt @@ -1,12 +1,24 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 29, 2003 // +// // +////////////////////////////////////////////////////// + + +// f09 Disproportionation + Y_rad_birad + XH_Rrad -> Y_H + X_R forward -reverse: Disproportionation_reverse +reverse(f10): Molecular_Addition Actions 1 -(1) FORM_BOND {*1,S,*4} -(2) BREAK_BOND {*2,S,*4} -(3) CHANGE_BOND {*2,1,*3} -(4) LOSE_RADICAL {*1,1} -(5) LOSE_RADICAL {*3,1} +(1) FORM_BOND {*1,S,*4} +(2) BREAK_BOND {*2,S,*4} +(3) CHANGE_BOND {*2,1,*3} +(4) LOSE_RADICAL {*1,1} +(5) LOSE_RADICAL {*3,1} + diff --git a/output/RMG_database/kinetics_groups/Disproportionation/tree.txt b/output/RMG_database/kinetics_groups/Disproportionation/tree.txt index d275618ab5..86d4ddeca1 100755 --- a/output/RMG_database/kinetics_groups/Disproportionation/tree.txt +++ b/output/RMG_database/kinetics_groups/Disproportionation/tree.txt @@ -1,109 +1,126 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Disproportionation tree -// -//////////////////////////////////////////////////////////////////////////////// +//disproportionation +//f09a_disproportionation +// JS, remove the O2b node to a new reaction families Disproportionation_O2d, Aug, 05, 2003 L1: Y_rad_birad - L2: Y_1centerbirad - L3: O_atom_triplet - L3: CH2_triplet - L2: Y_rad - L3: H_rad - L3: O2_birad - L3: C2b - L3: Ct_rad - L3: O_rad - L4: O_pri_rad - L4: O_sec_rad - L5: O_rad/NonDeC - L5: O_rad/NonDeO - L5: O_rad/OneDe - L3: Cd_rad - L4: Cd_pri_rad - L4: Cd_sec_rad - L5: Cd_rad/NonDeC - L5: Cd_rad/NonDeO - L5: Cd_rad/OneDe - L3: Cb_rad - L3: CO_rad - L4: CO_pri_rad - L4: CO_sec_rad - L5: CO_rad/NonDe - L5: CO_rad/OneDe - L3: Cs_rad - L4: C_methyl - L4: C_pri_rad - L5: C_rad/H2/Cs - L5: C_rad/H2/Cd - L5: C_rad/H2/Ct - L5: C_rad/H2/Cb - L5: C_rad/H2/CO - L5: C_rad/H2/O - L4: C_sec_rad - L5: C_rad/H/NonDeC - L5: C_rad/H/NonDeO - L6: C_rad/H/CsO - L6: C_rad/H/O2 - L5: C_rad/H/OneDe - L6: C_rad/H/OneDeC - L6: C_rad/H/OneDeO - L5: C_rad/H/TwoDe - L4: C_ter_rad - L5: C_rad/NonDeC - L6: C_rad/Cs3 - L6: C_rad/NDMustO - L5: C_rad/OneDe - L6: C_rad/Cs2 - L6: C_rad/ODMustO - L5: C_rad/TwoDe - L6: C_rad/Cs - L6: C_rad/TDMustO - L5: C_rad/ThreeDe -L1: XH_Rrad - L2: Cdpri_Rrad - L3: Cdpri_Csrad - L3: Cdpri_Cdrad - L3: Cdpri_COrad - L3: Cdpri_Orad - L2: COpri_Rrad - L3: COpri_Csrad - L3: COpri_Cdrad - L3: COpri_COrad - L3: COpri_Orad - L2: O_Rrad - L3: O_Csrad - L3: O_Cdrad - L3: O_COrad - L2: Cmethyl_Rrad - L3: Cmethyl_Csrad - L3: Cmethyl_Cdrad - L3: Cmethyl_COrad - L3: Cmethyl_Orad - L2: Cpri_Rrad - L3: C/H2/Nd_Rrad - L4: C/H2/Nd_Csrad - L4: C/H2/Nd_Cdrad - L4: C/H2/Nd_COrad - L4: C/H2/Nd_Orad - L3: C/H2/De_Rrad - L4: C/H2/De_Csrad - L4: C/H2/De_Cdrad - L4: C/H2/De_COrad - L4: C/H2/De_Orad - L2: Csec_Rrad - L3: C/H/NdNd_Rrad - L4: C/H/NdNd_Csrad - L4: C/H/NdNd_Cdrad - L4: C/H/NdNd_COrad - L4: C/H/NdNd_Orad - L3: C/H/NdDe_Rrad - L4: C/H/NdDe_Csrad - L4: C/H/NdDe_Cdrad - L4: C/H/NdDe_COrad - L4: C/H/NdDe_Orad - L3: C/H/DeDe_Rrad - L4: C/H/DeDe_Csrad - L4: C/H/DeDe_Cdrad - L4: C/H/DeDe_COrad - L4: C/H/DeDe_Orad +// L2: Y_2centeradjbirad +// L3: O2_birad +// L3: C2b + L2: Y_1centerbirad + L3: O_atom_triplet + L3: CH2_triplet + L2: Y_rad + L3: O2_birad + L3: C2b + L3: H_rad + L3: Cs_rad + L4: C_methyl + L4: C_pri_rad + L5: C_rad/H2/Cs + L5: C_rad/H2/Cd + L5: C_rad/H2/Ct + L5: C_rad/H2/Cb + L5: C_rad/H2/CO + L5: C_rad/H2/O + L4: C_sec_rad + L5: C_rad/H/NonDeC + L5: C_rad/H/NonDeO + L6: C_rad/H/CsO + L6: C_rad/H/O2 + L5: C_rad/H/NonDeS + L6: C_rad/H/CsS + L6: C_rad/H/S2 + L5: C_rad/H/OneDe + L6: C_rad/H/OneDeC + L6: C_rad/H/OneDeO + L5: C_rad/H/TwoDe + L4: C_ter_rad + L5: C_rad/NonDeC + L6: C_rad/Cs3 + L6: C_rad/NDMustO + L5: C_rad/OneDe + L6: C_rad/Cs2 + L6: C_rad/ODMustO + L5: C_rad/TwoDe + L6: C_rad/Cs + L6: C_rad/TDMustO + L5: C_rad/ThreeDe + L3: Cd_rad + L4: Cd_pri_rad + L4: Cd_sec_rad + L5: Cd_rad/NonDeC + L5: Cd_rad/NonDeO + L5: Cd_rad/OneDe + L3: Ct_rad + L3: Cb_rad + L3: CO_rad + L4: CO_pri_rad + L4: CO_sec_rad + L5: CO_rad/NonDe + L5: CO_rad/OneDe + L3: O_rad + L4: O_pri_rad + L4: O_sec_rad + L5: O_rad/NonDeC + L5: O_rad/NonDeO + L5: O_rad/OneDe + L3: S_rad + L4: S_pri_rad + L4: S_sec_rad + L5: S_rad/NonDeC + L5: S_rad/NonDeS + L5: S_rad/OneDe + +L1 : XH_Rrad + L2 : Cmethyl_Rrad + L3 : Cmethyl_Csrad + L3 : Cmethyl_Cdrad + L3 : Cmethyl_COrad + L3 : Cmethyl_Orad + L3 : Cmethyl_Srad + L2 : Cpri_Rrad + L3 : C/H2/Nd_Rrad + L4 : C/H2/Nd_Csrad + L4 : C/H2/Nd_Cdrad + L4 : C/H2/Nd_COrad + L4 : C/H2/Nd_Orad + L3 : C/H2/De_Rrad + L4 : C/H2/De_Csrad + L4 : C/H2/De_Cdrad + L4 : C/H2/De_COrad + L4 : C/H2/De_Orad + L2 : Csec_Rrad + L3 : C/H/NdNd_Rrad + L4 : C/H/NdNd_Csrad + L4 : C/H/NdNd_Cdrad + L4 : C/H/NdNd_COrad + L4 : C/H/NdNd_Orad + L3 : C/H/NdDe_Rrad + L4 : C/H/NdDe_Csrad + L4 : C/H/NdDe_Cdrad + L4 : C/H/NdDe_COrad + L4 : C/H/NdDe_Orad + L3 : C/H/DeDe_Rrad + L4 : C/H/DeDe_Csrad + L4 : C/H/DeDe_Cdrad + L4 : C/H/DeDe_COrad + L4 : C/H/DeDe_Orad + L2 : Cdpri_Rrad + L3: Cdpri_Csrad + L3: Cdpri_Cdrad + L3: Cdpri_COrad + L3: Cdpri_Orad + L2 : COpri_Rrad + L3: COpri_Csrad + L3: COpri_Cdrad + L3: COpri_COrad + L3: COpri_Orad + L2 : O_Rrad + L3 : O_Csrad + L3 : O_Cdrad + L3 : O_COrad + L3 : O_Orad + L2 : S_Rrad + L3 : S_Csrad + L3 : S_Cdrad + L3 : S_Srad diff --git a/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/comments.rst b/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/comments.rst index d92243c600..2de2467fd6 100644 --- a/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/comments.rst +++ b/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/comments.rst @@ -1,91 +1,85 @@ -------- -General -------- -General comments go at the top of the file, - -or in a section(s) titled 'General' - -.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') - ------- -835 ------- - - ------- -836 ------- - - ------- -837 ------- - - ------- -838 ------- - - ------- -839 ------- - - ------- -840 ------- - - ------- -841 ------- - - ------- -842 ------- - - ------- -843 ------- - - ------- -844 ------- - - ------- -845 ------- -MRH CBS-QB3 calculations for the reaction CH3-CH(OO)-CH=CH2 => CH2=CH-CH=CH2 + HO2 - -Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of -interest to MRH/MHS because the butanol model was sensitive to CH3-*CH-CH=CHOH => CH2=CH-CH=CHOH + HO2. -The high-p limit kinetics were necessary to estimate a k(T,P) for this PES. MRH could not find a -stable TS geometry for the exact reaction. Instead, I removed the OH group and found -a stable TS for that reaction (the titled reaction for this node). - -Reactant: 3 hindered rotors were considered (the -OO, -CH3, and -CH=CH2 torsions) -TS: 0 hindered rotors were considered (MRH attempted to treat the -CH=CH2 torsion as a hindered rotor, - but with no luck. The complete 360 degree spin would interfere with the HO2 elimination). -Product: 1 hindered rotor was considered (the -CH=CH2 torsion of 1,3-butadiene) - -All external symmetry numbers were set equal to one, with the exception of 1,3-butadience which was set to two. -The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: -k(T) = 2.476e+06 * (T/1K)^1.829 * exp(-24.247 kcal/mol / RT) cm3/mol/s. MRH divided this rate coefficient by -three to account for the reaction path degeneracy, yielding the value stored in the rateLibrary. - ------- -846 ------- -MRH approximation for the general R2OO_2H_HDe node - -MRH computed the rate coefficient for the reaction CH3-CH(OO)-CH=CH2 => CH2=CH-CH=CH2 + HO2 (see node 845). -The difference between the R2OO_2H_HDe and CH3CH(OO)CHCH2 nodes is defining the delocalized group (in the -case of the CH3CH(OO)CHCH2 node, the -CH=CH2 functional group). MRH thinks using the kinetics for node 845 -in the event node 846 is hit is reasonable, considering this part of the molecule does not play a role in the -TS (and it is certainly better than leaving RMG to estimate via "Average of Average"). - +General comments go at the top of the file, + +------- +General +------- +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') + +--- +845 +--- +MRH CBS-QB3 calculations for the reaction CH3-CH(OO)-CH=CH2 => CH2=CH-CH=CH2 + HO2 + +Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of +interest to MRH/MHS because the butanol model was sensitive to CH3-*CH-CH=CHOH => CH2=CH-CH=CHOH + HO2. +The high-p limit kinetics were necessary to estimate a k(T,P) for this PES. MRH could not find a +stable TS geometry for the exact reaction. Instead, I removed the OH group and found +a stable TS for that reaction (the titled reaction for this node). + +Reactant: 3 hindered rotors were considered (the -OO, -CH3, and -CH=CH2 torsions) +TS: 0 hindered rotors were considered (MRH attempted to treat the -CH=CH2 torsion as a hindered rotor, + but with no luck. The complete 360 degree spin would interfere with the HO2 elimination). +Product: 1 hindered rotor was considered (the -CH=CH2 torsion of 1,3-butadiene) + +All external symmetry numbers were set equal to one, with the exception of 1,3-butadience which was set to two. +The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 2.476e+06 * (T/1K)^1.829 * exp(-24.247 kcal/mol / RT) cm3/mol/s. MRH divided this rate coefficient by +three to account for the reaction path degeneracy, yielding the value stored in the rateLibrary. + +--- +846 +--- +MRH approximation for the general R2OO_2H_HDe node + +MRH computed the rate coefficient for the reaction CH3-CH(OO)-CH=CH2 => CH2=CH-CH=CH2 + HO2 (see node 845). +The difference between the R2OO_2H_HDe and CH3CH(OO)CHCH2 nodes is defining the delocalized group (in the +case of the CH3CH(OO)CHCH2 node, the -CH=CH2 functional group). MRH thinks using the kinetics for node 845 +in the event node 846 is hit is reasonable, considering this part of the molecule does not play a role in the +TS (and it is certainly better than leaving RMG to estimate via "Average of Average"). + +--- +847 +--- +MRH CBS-QB3 calculations for the reaction CH3-CH(OO)-OH => CH3-CH=O + HO2 + +Previous RMG estimate for this reaction was zero (RMG only allowed HO2 direct elimination +to occur for species with the structure H-C-C-O-O* ... note the atom next to the hydrogen +had to be a carbon). + +MRH calculated the rate coefficient using the CBS-QB3 method. 1-d hindered rotor +corrections were applied and NO tunneling correction. The reason no tunneling correction +was applied is that the TS is lower in energy than the products, CH3CHO + HO2. + +da Silva, Bozzelli, Liang, and Farrell (dx.doi.org/10.1021/jp903210a) recently studied +this reaction system (ethanol + O2). In their calculations (G3B3), they determined a stable +adduct existed between the reactant CH3CH(OO)OH and the products CH3CHO+HO2. The adduct is +stable due to H-bonding. MRH believes his TS is for the reactant to the adduct. +Comparing my k(T) with the da Silva et al. k(T) (for forming the adduct) shows very +good agreement, within a factor of 2 over the valid temperature range. Furthermore, the +da Silva et al. calculation for the adduct going to product is between 2-5 orders of +magnitude faster than reactants going to adduct, so it is a reasonable assumption +to say the first step is the rate-limiting step. + +Comparing my k(T) with two other sources for this reaction (dx.doi.org/10.1021/jp003762p and +I. Hermans et al., AIAA Journal, 109, (2005), 4303-4311) also shows good agreement. +I am setting the rank for this k(T) to be 5 (very uncertain). + +Information on the TST calculations: + +Reactant: 3 hindered rotors were considered (the -OO, -CH3, and -OH torsions) +TS: 1 hindered rotor was considered (the -CH3 torsion) +Product: 1 hindered rotor was considered (the -CH3 torsion of CH3CHO) + +All external symmetry numbers were set equal to one. +The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 6.813e+10 * (T/1K)^0.493 * exp(-11.894 kcal/mol / RT) cm3/mol/s. + +--- +848 +--- +MRH approximation for the general OCOO node + +In the event RMG finds any H-O-C-O-O* connection, the kinetics used for direct +HO2 elimination will be those of CH3-CH(OO)-OH => CH3CHO + HO2. diff --git a/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/dictionary.txt b/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/dictionary.txt index 3cc0c9f80a..b9dc3bf7cd 100755 --- a/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/dictionary.txt +++ b/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/dictionary.txt @@ -1,487 +1,507 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// HO2_Elimination_from_PeroxyRadical dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//HO2 elimination from peroxy radical + +R2OO +1 *1 {C,Si,O} 0 {2,S}, {5,S} +2 *2 {C,Si} 0 {1,S}, {3,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} R2OO_2H -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} R2OO_2H_2H -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} R2OO_2H_HNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_2H_HDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} - -CH3CH(OO)CHCH2 -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 C 0 {2,S} {10,S} {11,D} -10 H 0 {9,S} -11 C 0 {9,D} {12,S} {13,S} -12 H 0 {11,S} -13 H 0 {11,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} + +R2OO_2H_HCd +1 *1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *2 C 0 {1,S} {3,S} {8,S} {9,S} +3 *3 O 0 {2,S} {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 C 0 {2,S} {10,D} +10 C 0 {9,D} R2OO_2H_NdNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_2H_NdDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_2H_DeDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 {Cd,Ct,Cb,CO} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_HNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cs,O} 0 {1,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cs,O} 0 {1,S} R2OO_HNd_2H -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cs,O} 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cs,O} 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} R2OO_HNd_HNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cs,O} 0 {1,S} -8 H 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cs,O} 0 {1,S} +8 H 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_HNd_HDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cs,O} 0 {1,S} -8 H 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cs,O} 0 {1,S} +8 H 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_HNd_NdNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cs,O} 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cs,O} 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_HNd_NdDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cs,O} 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cs,O} 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_HNd_DeDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cs,O} 0 {1,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cs,O} 0 {1,S} +8 {Cd,Ct,Cb,CO} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_HDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} + R2OO_HDe_2H -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} R2OO_HDe_HNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 H 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 H 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_HDe_HDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 H 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 H 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_HDe_NdNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_HDe_NdDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_HDe_DeDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 H 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 {Cd,Ct,Cb,CO} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_NdNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {1,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cs,O} 0 {1,S} + R2OO_NdNd_2H -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cs,O} 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} R2OO_NdNd_HNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {1,S} -8 H 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cs,O} 0 {1,S} +8 H 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_NdNd_HDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {1,S} -8 H 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cs,O} 0 {1,S} +8 H 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_NdNd_NdNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cs,O} 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_NdNd_NdDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cs,O} 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_NdNd_DeDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cs,O} 0 {1,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cs,O} 0 {1,S} +8 {Cd,Ct,Cb,CO} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_NdDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} + R2OO_NdDe_2H -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} R2OO_NdDe_HNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 H 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 H 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_NdDe_HDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 H 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 H 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_NdDe_NdNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_NdDe_NdDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_NdDe_DeDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cs,O} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cs,O} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 {Cd,Ct,Cb,CO} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_DeDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cd,Ct,Cb,CO} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} + R2OO_DeDe_2H -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cd,Ct,Cb,CO} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} R2OO_DeDe_HNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 H 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cd,Ct,Cb,CO} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 H 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_DeDe_HDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 H 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cd,Ct,Cb,CO} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 H 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_DeDe_NdNd -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cs,O} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cd,Ct,Cb,CO} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cs,O} 0 {2,S} R2OO_DeDe_NdDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 {Cs,O} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cd,Ct,Cb,CO} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 {Cs,O} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} R2OO_DeDe_DeDe -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *2 C 0 {1,S} {3,S} {8,S} {9,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} -6 {Cd,Ct,Cb,CO} 0 {1,S} -7 {Cd,Ct,Cb,CO} 0 {1,S} -8 {Cd,Ct,Cb,CO} 0 {2,S} -9 {Cd,Ct,Cb,CO} 0 {2,S} - -R2OO -1 *1 {C,Si} 0 {2,S} {5,S} -2 *2 {C,Si} 0 {1,S} {3,S} -3 *3 O 0 {2,S} {4,S} -4 *4 O 1 {3,S} -5 *5 H 0 {1,S} - -OOH -1 *5 H 0 {2,S} -2 *4 O 0 {1,S} {3,S} -3 *3 O 1 {2,S} - -R=R -1 *1 {Si,C} 0 {2,D} -2 *2 {Si,C} 0 {1,D} +1 *1 C 0 {2,S}, {5,S}, {6,S}, {7,S} +2 *2 C 0 {1,S}, {3,S}, {8,S}, {9,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 {Cd,Ct,Cb,CO} 0 {1,S} +7 {Cd,Ct,Cb,CO} 0 {1,S} +8 {Cd,Ct,Cb,CO} 0 {2,S} +9 {Cd,Ct,Cb,CO} 0 {2,S} + +R2OO_0H +1 *1 Cd 0 {2,S}, {5,S} +2 *2 C 0 {1,S}, {3,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} + +R2OO_0H_2H +1 *1 Cd 0 {2,S}, {5,S} +2 *2 C 0 {1,S}, {3,S}, {6,S}, {7,S} +3 *3 O 0 {2,S}, {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {2,S} +7 H 0 {2,S} + +R2OO_O +1 *1 O 0 {2,S} {5,S} +2 *2 C 0 {1,S} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} + +R2OO_O_HNd +1 *1 O 0 {2,S} {5,S} +2 *2 C 0 {1,S} {3,S} {6,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 O 1 {3,S} +5 *5 H 0 {1,S} +6 H 0 {2,S} +7 C 0 {2,S} diff --git a/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/rateLibrary.txt b/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/rateLibrary.txt index cbb5229860..8b948be1f6 100755 --- a/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/rateLibrary.txt @@ -1,15 +1,41 @@ -// The format for the data in this rate library +// rate library for f34: HO2 elimination from peroxy radical + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -835 R2OO 300-1500 1.00e+10 1.00 0.00 30.00 0 0 0 0 0 -836 R2OO_2H_2H 300-1500 1.56e+07 1.69 0.00 29.80 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. -837 R2OO_HNd_2H 300-1500 4.79e+07 1.46 0.00 29.40 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. -838 R2OO_NdNd_2H 300-1500 5.06e+08 1.19 0.00 29.90 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. -839 R2OO_2H_HNd 300-1500 9.79e+08 1.17 0.00 30.10 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. -840 R2OO_HNd_HNd 300-1500 1.65e+09 1.01 0.00 29.60 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. -841 R2OO_NdNd_HNd 300-1500 6.48e+10 0.57 0.00 29.90 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. -842 R2OO_2H_NdNd 300-1500 7.48e+09 1.08 0.00 29.70 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. -843 R2OO_HNd_NdNd 300-1500 8.11e+14 -0.78 0.00 30.40 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. -844 R2OO_NdNd_NdNd 300-1500 3.10e+19 -1.78 0.00 31.70 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. -845 CH3CH(OO)CHCH2 600-2000 8.25e+05 1.83 0.00 24.25 *5 0 0 2 3 MRH CBS-QB3 calculations with 1d h.r. corrections. -846 R2OO_2H_HDe 600-2000 8.25e+05 1.83 0.00 24.25 *5 0 0 2 3 Same as node 845 (MRH assumption) +// f34 HO2 elimination from peroxy radical +// rate constants from rate_library_4.txt, cath, 03/07/28 + +// R2OO Temp. A n a E0 DA Dn Da DE0 Rank Comments +835. R2OO 300-1500 1E+10 1 0 30 0 0 0 0 0 +837. R2OO_HNd_2H 300-1500 4.79E+07 1.46 0 29.4 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. +836. R2OO_2H_2H 300-1500 1.56E+07 1.69 0 29.8 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. +838. R2OO_NdNd_2H 300-1500 5.06E+08 1.19 0 29.9 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. +839. R2OO_2H_HNd 300-1500 9.79E+08 1.17 0 30.1 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. +840. R2OO_HNd_HNd 300-1500 1.65E+09 1.01 0 29.6 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. +841. R2OO_NdNd_HNd 300-1500 6.48E+10 0.57 0 29.9 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. +842. R2OO_2H_NdNd 300-1500 7.48E+09 1.08 0 29.7 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. +843. R2OO_HNd_NdNd 300-1500 8.11E+14 -0.78 0 30.4 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. +844. R2OO_NdNd_NdNd 300-1500 3.10E+19 -1.78 0 31.7 0 0 0 0 2 Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. +845 R2OO_2H_HCd 600-2000 8.253E+05 1.829 0 24.247 *5 0 0 2 3 MRH CBS-QB3 calculations with 1d h.r. corrections. +846 R2OO_2H_HDe 600-2000 8.253E+05 1.829 0 24.247 *5 0 0 2 3 Same as node 845 (MRH assumption) +847 R2OO_O_HNd 600-2000 6.813E+10 0.493 0 11.894 *10 0 0 2 5 MRH CBS-QB3 calculations with 1d h.r. corrections. +848 R2OO_O 200-600 6.380E+12 0.0 0 11.400 *5 0 0 2 3 Hermans et al. 2005 (doi:10.1021/jp044080v) G2M calculations + +// Adding rate rules (849-858) for ROO = olefin + HO2 from +// High pressure rate rulesfor Alkuly+O2 reactions: 1 +// http://pubs.acs.org/doi/pdf/10.1021/jp2079204 +// Using CBS-QB3 w/1D-HR calculations (Table 4) +849. R2OO_2H_2H 300-1500 4.84E+6 1.67 0 29.7 0 0 0 0 2 pp, CBS-QB3 calculations, with hindered rotor treatment. +850. R2OO_2H_HNd 300-1500 1.36E+8 1.28 0 30.0 0 0 0 0 2 sp, CBS-QB3 calculations, with hindered rotor treatment. +851. R2OO_HNd_2H 300-1500 2.08E+8 1.25 0 29.6 0 0 0 0 2 ps, CBS-QB3 calculations, with hindered rotor treatment. +852. R2OO_2H_NdNd 300-1500 3.66E+1 0.62 0 30.1 0 0 0 0 2 tp, CBS-QB3 calculations, with hindered rotor treatment. +853. R2OO_NdNd_2H 300-1500 1.94E+8 1.27 0 29.6 0 0 0 0 2 pt, CBS-QB3 calculations, with hindered rotor treatment. +855. R2OO_HNd_HNd 300-1500 10.87E+10 0.8 0 29.9 0 0 0 0 2 ss ,Multiplied 1.5 to trans rate coefficient , CBS-QB3 calculations, with hindered rotor treatment. +856. R2OO_NdNd_HNd 300-1500 3.5E+10 0.71 0 30.1 0 0 0 0 2 st, CBS-QB3 calculations, with hindered rotor treatment. +857. R2OO_HNd_NdNd 300-1500 5.62E+10 0.58 0 29.6 0 0 0 0 2 ts, CBS-QB3 calculations, with hindered rotor treatment. +858. R2OO_NdNd_NdNd 300-1500 6.25E+12 0.02 0 30.7 0 0 0 0 2 tt, CBS-QB3 calculations, with hindered rotor treatment. + +// Adding rate rule for CdCOO* +869. R2OO_0H_2H 300-1500 3.63E+09 1.11 0 42.7 0 0 0 0 4 BMK/cbsb7, HO + diff --git a/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/reactionAdjList.txt b/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/reactionAdjList.txt index fb34179c9d..cdb84f36aa 100755 --- a/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/reactionAdjList.txt @@ -1,13 +1,24 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan. 20, 2003 // +// // +////////////////////////////////////////////////////// + + +// f34 HO2 elimination from peroxy radical + R2OO -> R=R + OOH forward -reverse: HO2_Elimination_from_PeroxyRadical_reverse +reverse: HO2_concerted_addition Actions 1 -(1) BREAK_BOND {*1,S,*5} -(2) BREAK_BOND {*2,S,*3} -(3) CHANGE_BOND {*1,1,*2} -(4) FORM_BOND {*4,S,*5} -(5) GAIN_RADICAL {*3,1} -(6) LOSE_RADICAL {*4,1} +(1) BREAK_BOND {*1,S,*5} +(2) BREAK_BOND {*2,S,*3} +(3) CHANGE_BOND {*1,1,*2} +(4) FORM_BOND {*4,S,*5} +(5) GAIN_RADICAL {*3,1} +(6) LOSE_RADICAL {*4,1} diff --git a/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/tree.txt b/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/tree.txt index 11f14e56cf..79be84c9f7 100755 --- a/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/tree.txt +++ b/output/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/tree.txt @@ -1,15 +1,22 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// HO2_Elimination_from_PeroxyRadical tree -// -//////////////////////////////////////////////////////////////////////////////// +//HO2 elimination from peroxy radical + +//f34_ho2_elimination_from_peroxy + +// Legend +// R2OO indicates Ra(H)-Rb-O-O* +// First _ : groups attached to Ra, with exception of the ring (if only 1 the Ra has double bond) +// Second _ : groups attached to Rb, with exception of the ring (if only 1 then Rb has double bond) +// +// Nd : Non delocalized (i.e. Cs, O, S...) +// De : Delocalized (i.e. CO, Cd, Ct...) + L1: R2OO L2: R2OO_2H L3: R2OO_2H_2H L3: R2OO_2H_HNd L3: R2OO_2H_HDe - L4: CH3CH(OO)CHCH2 + L4: R2OO_2H_HCd L3: R2OO_2H_NdNd L3: R2OO_2H_NdDe L3: R2OO_2H_DeDe @@ -48,3 +55,7 @@ L1: R2OO L3: R2OO_DeDe_NdNd L3: R2OO_DeDe_NdDe L3: R2OO_DeDe_DeDe + L2: R2OO_0H + L3: R2OO_0H_2H + L2: R2OO_O + L3: R2OO_O_HNd diff --git a/output/RMG_database/kinetics_groups/H_Abstraction/comments.rst b/output/RMG_database/kinetics_groups/H_Abstraction/comments.rst index 190350be08..1ddcb32940 100644 --- a/output/RMG_database/kinetics_groups/H_Abstraction/comments.rst +++ b/output/RMG_database/kinetics_groups/H_Abstraction/comments.rst @@ -1,3551 +1,3724 @@ -------- -General -------- -General comments go at the top of the file, - -or in a section(s) titled 'General' - -.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') - - -.. [MRHCBSQB3RRHO] M.R. Harper (mrharper_at_mit_dot_edu or michael.harper.jr_at_gmail_dot_com) -The geometries of all reactants, products, and the transition state were optimized using the CBS-QB3 calculations. The zero-point -energy is that computed by the CBS-QB3 calculations. The frequencies were computed with B3LYP/CBSB7. -In computing k(T), an asymmetric tunneling correction was employed, the calculated frequencies were scaled by 0.99, and the -temperatures used were: 300, 331, 370, 419, 482, 568, 692, 885, 1227, 2000 (evenly spaced on inverse temperature scale). - -.. [Tsang1990] W. Tsang; "Chemical kinetic database for combustion chemistry. Part IV. Isobutane" J. Phys. Chem. Ref. Data 19 (1990) 1-68 - -.. [Tsang1991] W. Tsang; "Chemical kinetic database for combustion chemistry. Part V. Propene" J. Phys. Chem. Ref. Data 20 (1991) 221-273 - ------- -0 ------- -If a biradical CH2JJ can abstract from RCH4 to make RCH3J and CH3J -then a Y_rad CH3J should be able to abstract from RCH3J which means X_H needs -to include Xrad_H. I.e. you can abstract from a radical. To make this possible -a head node has been created X_H_or_Xrad_H which is a union of X_H and Xrad_H. -The kinetics for it have just been copied from X_H and are only defined for -abstraction by Y_rad_birad. I.e. the top level very approximate guess. - -Do better kinetics for this exist? Do we in fact use the reverse kinetics anyway? - ------- -1 ------- - - ------- -2 ------- -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. - ------- -3 ------- -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. - ------- -4 ------- -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. - ------- -5 ------- -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. - ------- -6 ------- -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. - ------- -7 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -8 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -9 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -10 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -11 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -12 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -13 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -14 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -15 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -16 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -17 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -18 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -19 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -20 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -21 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -22 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -23 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -24 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -ROH + H --> RO + H2 - -Verified by Karma James - ------- -25 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -HCHO + H --> HCO + H2 - -Verified by Karma James - ------- -26 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCHO + H --> RCO + H2 - -Verified by Karma James - ------- -27 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -R2C=CH2 + H --> R2C=CH + H2 - -Verified by Karma James - ------- -28 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -29 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -30 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCH=CR2 + H --> RC=CR2 + H2 - -Verified by Karma James - ------- -31 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -R2C=CRCH3 + H --> R2C=CRCH2 + H2 - -Verified by Karma James - ------- -32 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RR2C=CRCH2R + H --> R2C=CRCHR + H2 - -Verified by Karma James - ------- -33 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCCCH2R + H --> RCCCHR + H2 - -Verified by Karma James - ------- -34 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -R2C=CRCHR2 + H --> R2C=CRCR2 + H2 - -Verified by Karma James - ------- -35 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCCCHR2 + H --> RCCCR2 + H2 - -Verified by Karma James - ------- -36 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -R2C=CH-CH2-CH=CR2 + H --> R2C=CH-CH-CH=CR2 + H2 - -Verified by Karma James - ------- -37 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -R2C=CRCH=CR2 + H --> R2C=CRC=CR2 + H2 - -Verified by Karma James - ------- -38 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCC-CH=CR2 + H --> RCC-C=CR2 + H2 - -Verified by Karma James - ------- -39 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCCH + H --> RCC + H2 - -NOTE: There was a discrepancy in the rate values. The published values were: A = 1.30E+08, n = 1.88, - -E0 = 1.34E+04 - -RMG values: A=1.65E+08, n=1.85, E0= 26.52. - -Verified by Karma James - ------- -40 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCCCH3 + H --> RCCCH2 + H2 - -Verified by Karma James - ------- -41 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -42 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -43 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -44 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -45 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -46 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -47 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -48 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. -Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 - -Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. - -RCOOOH + H --> RCOOO + H2 - -Verified by Karma James - ------- -49 ------- -Sumathy CBS-Q calculations. Rate expression per H atom. - ------- -50 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -Same reaction as #19. - -Saeys, M.; Reyniers, M.-F.; Marin, G.B.; Van Speybroeck, V.; Waroquier, M. J. Phys. Chem. A 2003, 107, 9147 - 9159. - -CH3 + CH4 --> CH4 + CH3 - -pg 9156 Table 6: Calculated and Experimental Activation Energies(kJ/mol) at 0 K, deltaE (0 k), - -for Three Families of Radical Reactions from Various Levels of Theory. - -From reference: E0 = 71.0/4.185 = 16.97, @ 0 K, from database: E0 = 19.0 @ 300 - 1500 K - -Experimental values from reference @ 0 K = 55.4 kJ/mol, 60.7 kJ/mol, 61.9 kJ/mol - ------- -51 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -52 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -53 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -54 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -55 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -56 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -57 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -58 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -59 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -60 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -61 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -62 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -63 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -64 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -65 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -66 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -67 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -68 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -69 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -70 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -71 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -72 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -73 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -74 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -75 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -76 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -77 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -78 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -79 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -80 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -81 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -82 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -83 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -84 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -85 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -86 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -87 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -88 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -89 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -90 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -91 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -92 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -93 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -94 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -95 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -96 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -97 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -98 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -99 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -100 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -101 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -102 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -103 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -104 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -105 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -106 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -107 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -108 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -109 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -110 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -111 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -112 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -113 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -114 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -115 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -116 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -117 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -118 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -119 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -120 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -121 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -122 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -123 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -124 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -125 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -126 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -127 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -128 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -129 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -130 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -131 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -132 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -133 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -134 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -135 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -136 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -137 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -138 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -139 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -140 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -141 ------- -Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. - ------- -142 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: primary (a) -Verified by Karma James - -**HOWEVER** This entry should probably use the numbers for primary(d) not primary(a). -Primary(a) is for a primary on neopentane; primary(d) is for a primary on propane. -Richard West. (Updated accordingly). - -These numbers reported by Curran et al. were apparently taken from -N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 - -Rate expression is changed to per H.(divided by 3) -Yushi Suzuki - ------- -143 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: secondary (b) - -Verified by Karma James - -These numbers reported by Curran et al. were apparently taken from -N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 - - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki - ------- -144 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: tertiary (c) - -Verified by Karma James - -These numbers reported by Curran et al. were apparently taken from -N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 - ------- -145 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: primary (a) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki - ------- -146 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: secondary (b) - -Verified by Karma James - - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki - ------- -147 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: tertiary (c) - -Verified by Karma James - - -This rate parameter actually comes from following new mechanism for PRF. - -https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/prf_2d_mech.txt - -Yushi Suzuki - ------- -148 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: primary (a) -Verified by Karma James - -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki - ------- -149 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: secondary (b) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki - ------- -150 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: tertiary (c) - -Verified by Karma James - ------- -151 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: primary (a) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki - ------- -152 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: secondary (b) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki - ------- -153 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: tertiary (c) - -Verified by Karma James - ------- -154 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: primary (a) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki - ------- -155 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: secondary (b) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki - ------- -156 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: tertiary (c) - -Verified by Karma James - ------- -157 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2 + O2 --> H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1091, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 3,2. - -Verified by Karma James - -pg. 1109: Discussion of evaluated data - -Recommended value computed using reverse rate and thermodynamics - -MRH 28-Aug-2009 - ------- -158 ------- -[119] Knyazev, V.D; Bencsura, A.; Stoliarov, S.I.; Slagle, I.R. J. Phys. Chem. 1996, 100, 11346. -H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 9.45E+03), to get rate expression per H atom. - ------- -159 ------- -[120] Mebel, A.M.; Morokuma, K.; Lin, M.C. J Chem. Phys. 1995, 103, 3440. -H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. - ------- -160 ------- -[121] Weissman, M.A.; Benson, S.W. J. Phys. Chem. 1988, 92, 4080. -H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 3.15E+09), to get rate expression per H atom. - ------- -161 ------- -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -H2 + C2H --> H + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 863 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - C2H Radical Reactions. - -Verified by Karma James - -pg.1013-1014: Discussion on evaluated data - -C2H+H2-->C2H2+H: Recommended rate coefficient is that reported by Koshi et al. Rate - -coefficient was computed for low temperatures, but extrapolation to higher temperatures -fits other reported data reasonably well. -MRH 31-Aug-2009 - ------- -162 ------- -[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. -H2 + phenyl --> H + benzene C.D.W divided original rate expression by 2 ( from A = 5.71E+04), to get rate expression per H atom. - ------- -163 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2 + HCO --> H + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,2. - -Verified by Karma James - -pg. 1147: Discussion of evaluated data - -Recommended value computed using reverse rate and thermodynamics - -MRH 28-Aug-2009 - ------- -164 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2 + CH3CO --> H + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -pg. 1229: Discussion on evaluated data - -No experimental data for forward rxn, at the time - -Reviewers noticed that k(H+HCHO=H2+HCO) / k(H+CH3CHO=H2+CH3CO) ~ 2, due to double the number of H atoms available - -Used 0.5*k(H+HCHO=H2+HCO) and equilibrium constant to compute recommended rate expression - -Verified by MRH on 10Aug2009 - ------- -165 ------- -[123] Isaacson, A.D. J. Chem. Phys. 1997, 107, 3832. -H2 + O2 --> H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. - -166. [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. - -H2 + CH3O --> H + CH3OH The calculated reverse rate constants are in good agreement with experiment. (This is -R1 in the paper) - -C.D.W divided original rate expression by 2, to get rate expression per H atom. - -Verified by Greg Magoon; maximum error of fitted expression from tabular data for forward rate constant, kr1 is 15% (cf. p. 3758) - ------- -166 ------- - - ------- -167 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH4 + O2 --> CH3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. - -Verified by Karma James - -pg.483: Discussion on evaluated data - -O2+CH4 --> HO2+CH3: Recommended data based on experimental value for CH2O + O2 --> - -HO2 + HCO. Assumes equal A factor per C-H bond and Ea = deltaH. -MRH 31-Aug-2009 - ------- -168 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + C2H5 --> CH3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -pg. 1177: Discussion on evaluated data - -No experimental data for forward rxn, at the time - -Recommended data from reverse rate and equilibrium constant - -Verified by MRH on 10Aug2009 - ------- -169 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -CH4 + iso-C3H7 --> CH3 + C3H8 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,10. - -Verified by Karma James - -pg. 935: Discussion on evaluated data - -Entry 42,10: No data available at the time. Author recommends rate coefficient - -expression based on reverse rate and equilibrium constant. -MRH 30-Aug-2009 - ------- -170 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + C2H --> CH3 + C2H2 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,10. - -Verified by Karma James - -pg. 1220: Discussion of evaluated data - -Recommended data is expression given by Brown and Laufer (1981). - -They computed the pre-exponential factor by the bond energy-bond order (BEBO) method - -and combined that with experimental k at room temperature to yield Arrhenius expression -MRH 28-Aug-2009 - ------- -171 ------- -[124] Heckmann, E.; Hippler, H. Troe, J. Sypm. Int. Combust. Proc. 1996, 26, 543. -Absolute value measured directly (excitation technique: thermal, analytical technique: vis-UV absorption) CH4 + phenyl --> benzene - -C.D.W divided original rate expression by 4, to get rate expression per H atom. - ------- -172 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + HCO --> CH3 + CH2O C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,10. - -Verified by Karma James - -pg. 1150: Discussion on evaluated data - -Recommended data computed using reverse rate and equilibrium constant - -MRH 28-Aug-2009 - ------- -173 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + CH3CO --> CH3 + CH3CHO C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,10. - -Verified by Karma James - -pg. 1231: Discussion on evaluated data - -Recommended number computed from reverse rate and equilibrium constant - -MRH 28-Aug-2009 - ------- -174 ------- -[125] Melissas, V.S.; Truhlar, D.G. J. Chem. Phys. 1993,99,1010. -CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. - ------- -175 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.571-572: Discussion on evaluated data - -OH+CH4 --> H2O+CH3: "The preferred value of k is that obtained experimentally by - -Madronich and Felder which predicts very precisely the data obtained between -240 and 2000K." -MRH 31-Aug-2009 - ------- -176 ------- -[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. -CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. - ------- -177 ------- -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper) - -C.D.W divided original rate expression by 4 ( from A= 1.51E+09), to get rate expression per H atom. - -Verified by Greg Magoon; cf. reverse reaction, #261, below - ------- -178 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + HO2 --> CH3 + H2O2 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1093, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 10,7. - -Verified by Karma James - -pg. 1131: Discussion on evaluated data - -Recommended data is based on expression for HO2 attach on alkanes (Walker) - -MRH 28-Aug-2009 - ------- -179 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -C2H6 + O2 --> C2H5 + HO2 C.D.W divided original rate expression by 6, to get rate expression per H atom. - -pg 417 Evaluated Kinetic Data for Combustion Modelling Table 1. Bimolecular reactions - O2 Reactions. (The value for E0 does not - -match the value in the reference, E0 RMG = 1.87; E0 Reference = 51.86) - -Verified by Karma James - -pg.484: Discussion on evaluated data - -O2+C2H6 --> HO2+C2H5: "The value given in the Walker review has been modified slightly - -to allow for the higher heat of formation of the C2H5 radical now recommended -and for an assumed equal A factor per C-H bond in CH2O+O2 and C2H6+O2." -*** NOTE: MRH agrees with KJ on discrepancy in RMG-stored E0. MRH is changing the value - -of E0 in RMG from 1.87 kcal/mol to 51.87 kcal/mol. *** -MRH 31-Aug-2009 - ------- -180 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H6 + C2H --> C2H5 + C2H2 C.D.W divided original rate expression by 6, to get rate expression per H atom. - -pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,11. - -Verified by Karma James - -pg. 1221: Discussion on evaluated data - -Recommended data is based on expression given by Brown and Laufer (1981). - -Brown and Laufer calculated pre-exponential factor by BEBO method and -combined calculation with experimental measurement of k at room temperature. -MRH 28-Aug-2009 - ------- -181 ------- -[126] Park, J.; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 64. -Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. - -Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3. The cavity ringdown spectroscopy and/or mass spectroscopy - -have been used to monitor reactant and/or products. C2H6 + phenyl --> C2H5 + benzene. - -C.D.W divided original rate expression by 6 ( from A= 2.09E+11), to get rate expression per H atom. Original delta A = 2.0E+10. - ------- -182 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H6 + HCO --> C2H5 + CH2O C.D.W divided original rate expression by 6(from A = 4.69E+04), to get rate expression per H atom. - -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,11. - -Verified by Karma James - -pg. 1150: Discussion on evaluated data - -Recommended data computed from reverse rate and equilibrium constant - -MRH 28-Aug-2009 - ------- -183 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H6 + CH3CO --> C2H5 + CH3CHO C.D.W divided original rate expression by 6(from A = 1.81E+04), to get rate expression per H atom. - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,11. - -Verified by Karma James - -pg. 1231: Discussion on evaluated data - -Recommended data computed using rate of C2H5+CH2O divided by 2 (since only one O=C-H - -hydrogen is present in CH3CHO) and equilibrium constant -MRH 28-Aug-2009 - ------- -184 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -C2H6 + OH --> C2H5 + H2O C.D.W divided original rate expression by 6, to get rate expression per H atom. - -pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.589-590: Discussion on evaluated data - -OH+C2H6 --> H2O+C2H5: "The preferred value of k is almost indistinguishable from the - -value obtained by Cohen from transition state calculations carried out for -temperatures between 300 and 2000K." -MRH 31-Aug-2009 - ------- -185 ------- -[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. -CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) - -C.D.W divided original rate expression by 3(from A = 1.55E+06), to get rate expression per H atom. - ------- -186 ------- -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper) - -C.D.W divided original rate expression by 3 ( from A= 8.43E+08), to get rate expression per H atom. - -Verified by Greg Magoon - ------- -187 ------- -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper) - -C.D.W divided original rate expression by 3 ( from A= 2.11E+11), to get rate expression per H atom. - -Verified by Greg Magoon -**Note that R2 from this paper appears to be missing from the RMG library, so I have added it as 1001** - ------- -188 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + O2 --> iso-C3H7 + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,3. - -//NOTE: For A value, Database value = 1.985E+13 and Reference value = 1.65E+13 - -Verified by Karma James - -NOTE: MRH computed Reference A value of 1.99E+13 (11Aug2009) - -pg. 899: Discussion on evaluated data - -Entry 40,3 (b): No data available at the time. The author "estimates" the rate - -coefficient expressions (no indication of how). -MRH 30-Aug-2009 - ------- -189 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH2 --> iso-C3H7 + CH3 C.D.W divided original rate expression by 2(from A = 1.51), to get rate expression per H atom. - -pg 892, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,26. -Verified by Karma James - -pg. 910: Discussion on evaluated data - -Entry 40,26 (b): No data available at the time. Author estimates the rate coefficient - -expression as that of CH3+C3H8=i-C3H7+CH4. -MRH 30-Aug-2009 - ------- -190 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + O --> iso-C3H7 + OH C.D.W divided original rate expression by 2(from A = 4.77E+04), to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,5. - -Verified by Karma James - -pg. 901: Discussion on evaluated data - -Entry 40,5 (b): The author notes "considerable scatter" among the existing data. The - -author computed Arrhenius A and n parameters using a BEBO calculation and performed -a "fit" on the data reported by Herron and Huie to obtain the Arrhenius E. This -rate coefficient expression is stated to fit 3 (of the 5) raw data reported. -MRH 30-Aug-2009 - ------- -191 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH2OH --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2(from A = 6.03E+01), to get rate expression per H atom. - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -pg. 910: Discussion on evaluated data - -Entry 40,39 (b) - -No experimental data, at the time - -Recommended value for C3H8+CH2OH-->n-C3H7+CH3OH comes from rate for C2H6+CH2OH-->C2H5+CH3OH - -No discussion on where rate for C3H8+CH2OH-->i-C3H7+CH3OH comes from: - -A is ~ factor of 3 smaller (6 hydrogens vs 2 ... seems reasonable to MRH) -E is 1 kcal/mol smaller (more stable to form secondary radical than primary) -Verified by MRH on 10Aug2009 - -MRH 30-Aug-2009 - ------- -192 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + C2H3 --> iso-C3H7 + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,19. - -Verified by Karma James - -pg. 906: Discussion on evaluated data - -Entry 40,19 (b): No data available at the time. The author recommends the rate coefficient - -expression of C2H3+C2H6=C2H5+C2H4 for the rxn C2H3+C3H8=n-C3H7+C2H4. The author -assumes the ratio of secondary-to-primary H-atom abstraction for the rxn CH3+C3H8 -to obtain the recommended rate coefficient expression. -MRH 30-Aug-2009 - ------- -193 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + C2H --> iso-C3H7 + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,21. - -Verified by Karma James - -pg. 906-907: Discussion on evaluated data - -Entry 40,21 (b): No data available at the time. The author recommends the rate coefficient - -of C2H6+C2H=C2H2+C2H5 for the rxn C3H8+C2H=C2H2+n-C3H7. Due to the high exothermicity -of the rxn, the author assumes the H-atom abstraction rxn is limited to the number -of H-atoms available, thus recommedning a rate coefficient equal to one-third that -recommended for C3H8+C2H=C2H2+n-C3H7. -MRH 30-Aug-2009 - ------- -194 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + HCO --> iso-C3H7 + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,15. - -Verified by Karma James - -pg. 904: Discussion on evaluated data - -Entry 40,15 (b): No data available at the time. The author recommends a rate coefficient - -expression based on the reverse rxn (note: the author uses the rate of the rxn -n-C3H7+CH2O=HCO+C3H8 instead of i-C3H7+CH2O=HCO+C3H8) and equilibrium constant. -MRH 30-Aug-2009 - ------- -195 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH3CO --> iso-C3H7 + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,22. - -Verified by Karma James - -pg. 907: Discussion on evaluated data - -Entry 40,22 (b): No data available at the time. The author recommends a rate coefficient - -expression based on the equilibrium constant and the reverse rate (note: the author -estimates this reverse rate using the suggestions of Kerr, J.A. and Trotman-Dickenson, A.F.). -MRH 30-Aug-2009 - ------- -196 ------- -[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. -C3H8 + OH --> iso-C3H7 + H20 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -Not yet checked - ------- -197 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH3O --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,24. - -Verified by Karma James - -pg. 908: Discussion on evaluated data - -Entry 40,24 (b): The author assumes the Arrhenius A parameter should follow: - -A(C3H8+CH3O=CH3OH+n-C3H7) / A(C3H8+CH3O=CH3OH+i-C3H7) = 3 -The author also demands that the recommended data fit both sets of experiments -reported. These assumptions (plus one unwritten one, as we still have 3 -unknown parameters [A1, E1, E2 ... A2=f(A1)]) produce the reported rate -coefficient expression. -MRH 30-Aug-2009 - ------- -198 ------- -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + O2 --> tert-C4H9 + HO2 - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,3. - -Verified by Karma James - -pg.14: Discussion on evaluated data - -Entry 43,3(b): No direct measurements at the time. A review article reported a rate - -coefficient expression for iC4H10+O2-->tC4H9+HO2. An experiment performed by -Baldwin, Drewery, and Walker reported a rate coefficient expression for O2 abstracting -a tertiary H-atom from 2,3-dimethylbutane. The experiment's value matched well -with the review's value, so Tsang recommended the review's value. -MRH 31-Aug-2009 - ------- -199 ------- -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + O --> tert-C4H9 + OH - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,5. - -Verified by Karma James - -pg.15: Discussion on evaluated data - -Entry 43,5(b): Michael et al. reported the rate coefficient expression for iC4H10+O=OH+C4H9 isomer. - -Tsang subtracted from this expression the contributions from iC4H10+O=OH+iC4H9 (What -rate expression was used? The one recommended here?) to obtain an expression for -iC4H10+O=OH+tC4H9. Tsang then adjusted the rate expression such that the A-factor's -temperature dependence was 2.5 (was this 2.5 based on the review by Cohen and Westberg?). -MRH 31-Aug-2009 - ------- -200 ------- -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + CH2 --> tert-C4H9 + CH3 - -pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,25. - -Verified by Karma James - -pg.23-24: Discussion on evaluated data - -Entry 43,25(b): Tsang recommends the rate coefficient expression reported by Bohland et al. - -Tsang notes that the rate for CH2_triplet abstracting a H-atom is faster than -the recommended value for CH3 abstracting a H-atom. -MRH 31-Aug-2009 - ------- -201 ------- -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4 - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,19. - -Verified by Karma James - -pg.20: Discussion on evaluated data - -Entry 43,19(b): No data available at the time. Author recommends rate coefficient expression - -based on the rxn CH3+iC4H10=CH4+tC4H9: same Arrhenius A and n parameters, Ea decreased -by 8.5 kJ/mol. -MRH 31-Aug-2009 - ------- -202 ------- -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + C2H --> tert-C4H9 + C2H2 - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,21. - -Verified by Karma James - -pg.21: Discussion on evaluated data - -Entry 43,21(b): No data available at the time. For the rxn iC4H10+C2H=C2H2+iC4H9, author - -recommends 1.5x the rate of the rxn C2H6+C2H=C2H2+C2H5 (9 vs. 6 primary H-atoms). -The author then recommends a rate coefficient for iC4H10+C2H=C2H2+tC4H9 that appears -to be 1/9 the rate of iC4H10+C2H=C2H2+iC4H9 (9 vs. 1 H-atom). -MRH 31-Aug-2009 - ------- -203 ------- -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + HCO --> tert-C4H9 + CH2O - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,15. - -Verified by Karma James - -pg.18: Discussion on evaluated data - -Entry 43,15(b): No data available at the time. For the rxn iC4H10+HCO=CH2O+iC4H9, author - -recommends 1.5x the rate of the rxn C3H8+HCO+CH2O+nC3H7 (9 vs. 6 primary H-atoms). -The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the -rate coefficient of iC4H10+HCO=CH2O+iC4H9, with the A factor divided by 9 (9 vs. 1 -H-atoms) and the Ea decreased by 20 kJ/mol. -MRH 31-Aug-2009 - ------- -204 ------- -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,22. - -Verified by Karma James - -pg.21: Discussion on evaluated data - -Entry 43,22(b): No data available at the time. Author recommends rate coefficient expression - -based on the rxn iC4H10+HCO=CH2O+tC4H9. -MRH 31-Aug-2009 - ------- -205 ------- -[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. -Iso-C4H10 + OH --> tert-C4H9 + H2O - -Not yet checked - ------- -206 ------- -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + CH3O --> tert-C4H9 + CH3OH - -pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,24. - -Verified by Karma James - -pg.22: Discussion on evaluated data - -Entry 43,24(b): A study by Berces and Trotman-Dickenson reported a rate coefficient - -for the rxn iC4H10+CH3O=CH3OH+C4H9 isomer. Tsang used the rate coefficient for -the rxn CH3O+C(CH3)4=CH3OH+H2C*-C(CH3)3 determined by Shaw and Trotman-Dickenson -as a characteristic for CH3O+primary H-atom abstraction to recommend a rate coefficient -for iC4H10+CH3O=CH3OH+iC4H9. This rate expression was subtracted from the rate -coefficient reported by Berces and Trotman-Dickenson to yield the rate coefficient -for iC4H10+CH3O=CH3OH+tC4H9. Lastly, the pre-exponential factor was cut in half, -due to Tsang's correcting an arithmetic error by Kerr and Parsonage (perhaps this -work was referenced in the Berces and Trotman-Dickenson study?) -MRH 31-Aug-2009 - ------- -207 ------- -FORMER RATES -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H4 + O2 --> C2H3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,3. - -Verified by Karma James - -pg. 1184: Discussion on evaluated data - -Recommended data follows Walker's estimates for O2+alkane - -Note: The authors note that a lower lying channel, involving addition and -rearrangement prior to decomposition, may exist. -MRH 28-Aug-2009 - - -CURRENT RATES -Hua, H.; B. Ruscic; B. Wang. Chemical Physics 2005, 311, 335-341. -C2H4 + O2 --> C2H3 + HO2. - -Divided rate expression by 4 to get the rate expression per H atom. See page 338. -Overall, this agrees with the earlier rate that we used. -JDM 15-Jun-2010. - ------- -209 ------- -[128] Mahmud, K.; Marshall, P.; Fontijn, A. J Phys. Chem. 1987, 91, `568. -C2H4 + O --> C2H3 + OH C.D.W divided original rate expression by 4(from A= 1.51E+07), to get rate expression per H atom. - ------- -210 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H4 + C2H5 --> C2H3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,17. - -Verified by Karma James - -pgs. 1191-1192: Discussion on evaluated data - -Recommended data based on study performed by Halstead and Quinn - -Tsang fit the data against BEBO calculations (to attain the Arrhenius A, n) -and manually adjusted the E. -MRH 28-Aug-2009 - ------- -211 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -C2H4 + OH --> C2H3 + H2O C.D.W divided original rate expression by 4(from A= 2.05E+13), to get rate expression per H atom. - -pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.586-587: Discussion on evaluated data - -OH+C2H4 --> H2O+C2H3: Recommended rate taken from expression reported by Tully (1988). - -MRH 31-Aug-2009 - ------- -212 ------- -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + O --> CH3C=CH2 + OH - -pg 233-234: Discussion on evaluated data - -Verified by MRH on 6Aug2009 - -Entry 46,5(f): No measurements on H-atom abstraction rxns. Recommended rate coefficient - -is computed as follows: - -The rate of O + C3H6 --> OH + H2C=CH-*CH2 is computed using the expression: -[k(O+C2H6-->C2H5+HO)/k(OH+C2H6-->C2H5+H2O)] * k(OH+C3H6-->H2C=CH-*CH2+H2O). -The author uses this expression because he notes that OH and O H-atom abstraction -rxns generally follow the same trend. The O+C2H6, OH+C2H6, and OH+C3H6 -are from other Tsang review articles. -The rate of O+C3H6 --> OH+CH3C=CH2 is computed by adjusting the O+C3H6 --> OH+H2C=CH-*CH2 -rate coefficient: increasing the Ea/R by 880 Kelvin and multiplying the A -by ~0.345; these values come from the relative difference between the rxns -OH+C3H6 --> H2O+H2C=CH-*CH2 and OH+C3H6 --> H2O+CH3C=CH2 -MRH 31-Aug-2009 - ------- -213 ------- -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + H --> CH3C=CH2 + H2 - -pg 231: Discussion on evaluated data - -Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) - -Multipled kc/ka by ka to get kc (only one H to abstract, so no division necessary) - -Certified by MRH on 6Aug2009 - -Entry 46,4(c): No data available for H-atom abstraction rxns. The recommended rate - -coefficient is based on the author's assumption that methyl substitution has the -same influence in olefins as in alkanes. -MRH 31-Aug-2009 - ------- -214 ------- -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4 - -pg 237-239 - -Previous modified Arrhenius parameters were for RELATIVE rate (ke/kc) - -Multiplied ke/kc by kc to get ke (only one H to abstract, so no division necessary) - -Certified by MRH on 6Aug2009 - -Entry 46,16(e): Recommended rate coefficient is based on the author's assumption - -that methyl substitution has the same influence in olefins as in alkanes. -MRH 31-Aug-2009 - ------- -215 ------- -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4 - -pg 240-241 - -Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) - -Multiplied kc/ka by ka to get kc (only one H to abstract, so no division necessary) - -Certified by MRH on 6Aug2009 - -Entry 46,19(c): No data available at the time. The recommended rate coefficient - -is based on the rate expressions for CH3 abstracting a H-atom from C3H6; all of -the Ea's have been decreased by 4kJ/mol. -MRH 31-Aug-2009 - ------- -216 ------- -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 - -pg 241 - -Verified by MRH on 6Aug2009 - -Entry 46,21(e): No data available at the time. Recommended rate expression is "somewhat - -smaller" than the rate of rxn C3H6+C2H --> C2H2+H2C=CH-*CH2. The rate of this rxn -is assumed to be the rate of the rxn C2H+C2H6 --> C2H2+C2H5. -MRH 31-Aug-2009 - ------- -217 ------- -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + OH --> CH3C=CH2 + H2O - -pg 235-236 - -Valid T range in reference suggested 700-2500K - -Uncertainty stated in reference was *2.0 - -Verified by MRH on 6Aug2009 - -Entry 46,6(d): No direct measurements of H-atom abstraction rxns. The recommended - -H-atom abstraction rxns are based on "the results of Tully (1988) for the rxn -of OH + C2H4 and the rate constant ratio of OH + primary Hydrogens in ethane by -Tully et al. (1986) to OH + secondary Hydrogens by Droege and Tully (1986)". The -author has also introduced a T^2 dependence in the A-factor. -MRH 31-Aug-2009 - ------- -218 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H2 + O2 --> C2H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,3. - -Verified by Karma James - -pg. 1209: Discussion on evaluated data - -Recommended data based on report by Walker - -NOTE: Authors note that a lower-lying channel of O2 addition, rearrangement, -and decomposition may exist. -MRH 28-Aug-2009 - ------- -220 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H2 + C2H5 --> C2H + C2H6 C.D.W divided original rate expression by 2 (from A= 2.71E+11), to get rate expression per H atom. - -pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,17. - -Verified by Karma James - -pg. 1215: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 - ------- -221 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H2 + OH --> C2H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,6. - -Verified by Karma James - -pg. 1213: Discussion on evaluated data - -Recommended data is derived from BEBO method calculation - -MRH 28-Aug-2009 - ------- -222 ------- -[129] Asaba, T.; Fujii, N.; Proc. Int. Symp. Shock Tubes Waves 1971, 8, 1. -Benzene + O2 --> phenyl + HO2 C.D.W divided original rate expression by 6(from A = 6.31E+13), to get rate expression per H atom. - ------- -223 ------- -[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. -Rate constant is high pressure limit. Benzene + H --> phenyl + H2 - -C.D.W divided original rate expression by 6(from A = 6.02E+08), to get rate expression per H atom. - ------- -224 ------- -[130] Nicovich, J.M.; Ravishankara, A.R. J. Phys. Chem. 1984, 88, 2534. -Pressure 0.01-0.26 atm Excitation: flash photolysis, analysis: resonance fluorescence. Benzene + H --> phenyl + H2 - -C.D.W divided original rate expression by 6(from A = 3.01E+12), to get rate expression per H atom. - ------- -225 ------- -[131] Zhang, H.X.; Ahonkhai, S.I. Back, H.M. Can. J. Chem. 1989, 67, 1541. -Pressure 0.30-0.50 atm Excitation: thermal, analysis: GC. Benzene + C2H5 --> phenyl + C2H6 - -C.D.W divided original rate expression by 6(from A = 6.31E+11), to get rate expression per H atom. - ------- -226 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -Benzene + OH --> phenyl + H2O C.D.W divided original rate expression by 6(from A = 1.63E+08), to get rate expression per H atom. - -pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.595-597: Discussion on evaluated data - -OH+C6H6 --> H2O+C6H5: Authors note that this rxn should be dominant at temperatures - -above 500K. No other comment on where the recommended rate expression comes from -(although MRH believes it is a best-fit to the available data, based on graph). -MRH 31-Aug-2009 - ------- -227 ------- -[132] Michael, J.V.; Kumaran, S.S.; Su, M.-C. J. Phys. Chem. A. 1999, 103, 5942. -CH2O + O2 --> HCO + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - ------- -228 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH2O + O --> HCO + OH C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 416 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O Atom Reactions. - -Verified by Karma James - -pg.449-450: Discussion on evaluated data - -O+CH2O --> OH+HCO: "The preferred values are based on the low temperature data which are - -all in good agreement, and on the higher temperature value of Bowman." -MRH 31-Aug-2009 - ------- -229 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -Rate constant is an upper limit. CH2O + CH2 --> HCO + CH3 - -C.D.W divided original rate expression by 2 (from A= 6.03E+09), to get rate expression per H atom. - -pg 1106, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 26,12. - -Verified by Karma James - -pg. 1267: Discussion on evaluated data - -Recommended data based on triplet methylene's general lack of reactivity in H-atom abstractions - -NOTE: Rate coefficient is an upper limit -MRH 28-Aug-2009 - ------- -230 ------- -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CH2O + CH3 --> HCO + CH4 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 862 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - CH3 Radical Reactions. - -Verified by Karma James - -pg.989-990: Discussion on evaluated data - -CH3+HCHO --> CH4+HCO: The recommended value is a "best fit to the data of Choudhury et al., - -the reworked data from Anastasi, together with those at lower temperatures from -Refs. 4, 5, and 7." -MRH 31-Aug-2009 - ------- -231 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + C2H5 --> HCO + C2H6 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,12. - -Verified by Karma James - -pg. 1178: Discussion on evaluated data - -Recommended data is the rate of CH2O+CH3-->HCO+CH4. - -Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are -similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. -MRH 28-Aug-2009 - ------- -232 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -CH2O + iso-C3H7 --> HCO + C3H8 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,12. - -Verified by Karma James - -pg. 936: Discussion on evaluated data - -Entry 42,12: No data available at the time. The author recommends a rate coefficient - -expression that is twice that of the rxn i-C3H7+(CH3)2CHCHO, taken from a study -by Kerr, J.A. and Trotman-Dickenson, A.F. (1959). The author states that a correction -was made to the 1959 report, taking the recommended rate of i-C3H7 recombination -(reported by Tsang) into consideration. -MRH 30-Aug-2009 - ------- -233 ------- -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -CH2O + tert-C4H9 --> HCO + iso-C4H10 C.D.W divided original rate expression by 2 (from A= 3.25E+09), to get rate expression per H atom. - -pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 44,12. - -Verified by Karma James - -pg.35: Discussion on evaluated data - -Entry 44,12: No data available at the time. The author recommends 2x the rate coefficient - -of the rxn tC4H9+tC4H9-CHO=iC4H10+tC4H9-CO (2 vs. 1 aldehydic H-atoms); this value -was reported by Birrell and Trotman-Dickenson. The author also notes that he has -taken into account tC4H9 combination (perhaps meaning he used a geometric mean rule -to derive the final form of the expression?) -MRH 31-Aug-2009 - ------- -234 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + C2H3 --> HCO + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,12. - -Verified by Karma James - -pg. 1197: Discussion on evaluated data - -Recommended data is the rate of CH2O+CH3-->HCO+CH4. - -Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are -similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. -MRH 28-Aug-2009 - ------- -235 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + CH3CO --> HCO + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,12. - -Verified by Karma James - -pg. 1231: Discussion on evaluated data - -Recommended data based on "analogous systems" - -MRH 28-Aug-2009 - ------- -236 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH2O + OH --> HCO + H2O C.D.W divided original rate expression by 2 (from A= 3.43E+09), to get rate expression per H atom. - -pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.575-576: Discussion on evaluated data - -OH+CH2O --> H2O+HCO: The recommended rate coefficient is the value reported by Tsang - -and Hampson. -MRH 31-Aug-2009 - ------- -237 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + CH3O --> HCO + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1104, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,12. - -Verified by Karma James - -pg. 1245: Discussion on evaluated data - -Recommended data based on review by Gray, based on experiments performed by Hoare and Wellington. - -Authors note that experimental conditions were such that rxn of interest was -in competition with the disproportionation of two CH3O radicals (CH3O+CH3O-->CH3OH+CH2O) -MRH 28-Aug-2009 - ------- -238 ------- -[133] Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A. 1998, 102, 5196. -CH2O + HO2 --> HCO + H2O2 C.D.W divided original rate expression by 2 (from A= 4.11E+04), to get rate expression per H atom. - ------- -239 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH3CHO + O2 --> CH3CO + HO2 - -pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. - -Verified by Karma James - -pg.485: Discussion on evaluated data - -O2+CH3CHO --> HO2+CH3CO: "For this evaluation we prefer the approach of Walker and - -the recommended value is based on the best current deltaH298 value (=163.8 kJ/mol -using deltaHf(CH3CO)=11.0 kJ/mol and deltaHf(HO2)=14.6 kJ/mol) and A=5.0x10^-11 -cm3/molecule/s." -MRH 31-Aug-2009 - ------- -240 ------- -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3CHO + O --> CH3CO + OH - ------- -241 ------- -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3CHO + H --> CH3CO + H2 - ------- -242 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH3CHO + CH3 --> CH3CO + CH4 - -pg 423 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - CH3 Radical Reactions. - -Verified by Karma James - -pg.671: Discussion on evaluated data - -CH3+CH3CHO --> CH4+CH3CO: "There are no direct studies of the kinetics of this reaction - -and all of the k values are relative to methyl recombination ... The preferred values -are based on a line constructed through the mean of the low temperature data and the -data of Liu and Laidler and Colket et al." -MRH 31-Aug-2009 - ------- -243 ------- -[135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237. -CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2 - ------- -244 ------- -[136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300. -CH3CHO + C2H3 --> CH3CO + C2H4 - ------- -245 ------- -[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. -CH3CHO + OH --> CH3CO + H2O Pressure 0.13-0.97 atm. Rate constant is high pressure limit. - -pg 501, Table 1, k2 = 2.00x10^6 T^1.8 exp(1300/RT) - -Previous modified Arrhenius parameters had E=1.3 kcal/mol; it should be E=-1.3 kcal/mol - -Certified by MRH on 6Aug2009 - ------- -246 ------- -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3CHO + OH --> CH3CO + H2O - ------- -247 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH3CHO + HO2 --> CH3CO + H2O2 - -pg 421 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - HO2 Radical Reactions. - -Verified by Karma James - -pg.614-615: Discussion on evaluated data - -HO2+CH3CHO --> CH3CO+H2O2: "The preferred expression is based on a value of 1.7x10^-14 - -cm3/molecule/s at 1050K from a study performed by Colket et al. and an assumed A -factor of 5.0x10^-12 cm3/molecule/s." -MRH 31-Aug-2009 - ------- -248 ------- -[137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628. -http://dx.doi.org/10.1021/j100853a066 - -H2O + O2 --> OH + HO2. -C.D.W divided original rate expression by 2, to get rate expression per H atom. - ------- -249 ------- -[138] Karach, S.P.; Oscherov, V.I. J. Phys. Chem. 1999, 110, 11918. -H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 2.95E+39), to get rate expression per H atom. - ------- -250 ------- -[139] Harding, L.B.; Wagner, A.F. Symp. Int. Combust. proc. 1989, 22, 983. -H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 1.48E+05), to get rate expression per H atom. - ------- -251 ------- -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -H2O + H --> OH + H2. C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 418 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - H Atom Reactions. - -NOTE: E0 Rference = 18.4, E0 RMG database = 19.32 - -Verified by Karma James - -pg.504: Discussion on evaluated data - -H+H2O --> OH+H2: "The recommended rate coefficient is based on the spare high temperature - -measurements and rate data of the reverse rxn combined with the equilibrium constant." -MRH agrees with Karma. However, the discrepancy is small and NIST's online database Webbook - -has an E = 19.32 kcal/mol. -MRH 31-Aug-2009 - ------- -252 ------- -[140] Ma, S.; Liu, R.; Sci. China Ser. S: 1996, 39, 37. -H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 6.39), to get rate expression per H atom. - ------- -253 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. - -pg 1095, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 16,9. - -Verified by Karma James - -pg. 1163: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 - ------- -254 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + C2H5 --> OH + C2H6. C.D.W divided original rate expression by 2 (from A= 3.39E+06), to get rate expression per H atom. - -pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,9. - -Verified by Karma James - -pg. 1177: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 - ------- -255 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + C2H3 --> OH + C2H4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. - -pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,9. - -Verified by Karma James - -pg. 1196: Discussion on evaluated data - -Recommended data based on expression for CH3+H2O=CH4+OH - -MRH 28-Aug-2009 - ------- -256 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + HCO --> OH + CH2O. C.D.W divided original rate expression by 2 (from A= 2.35E+08), to get rate expression per H atom. - -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,9. - -Verified by Karma James - -pg. 1150: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 - ------- -257 ------- -[141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. -H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. - -pg 1050, Table 4, Section: HO + HOH = HOH + OH(1), Column k_ab_CVT/SCT - -MRH computed modified Arrhenius parameters using least-squares regression: ln(k) = ln(A) + n*ln(T) - (E/R)*(1/T) - -E: Multiplied (E/R) expression by 1.987e-3 - -A: exp(ln(A)), multiplied by 6.02e23 (to convert /molecule to /mol) and divided by 2 (to get rate per H atom) - -Certified by MRH on 7Aug2009 - ------- -258 ------- -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -H2O + CH3O --> OH + CH3OH C.D.W divided original rate expression by 2 (from A= 9.03E+08), to get rate expression per H atom.; This is Rxn. -R5 from mpaper - -Verified by Greg Magoon: note that this reaction is endothermic; the reverse (R5), appears as #267, below - ------- -259 ------- -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3OH + O --> CH3O + OH - ------- -260 ------- -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + CH2 --> CH3O + CH3 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -//Index of Reactions and Summary of Recommended Rate Expressions. No. 38,25. - -Verified by Karma James - -Data for Rate Expression 38,26 (pg. 493) - -Stated uncertainty factor is 3 - -Verified by MRH on 11Aug2009 - -Entry 38,26 (b): No data available at the time. Author suggests the rate coefficient - -expression for CH3+CH3OH=CH4+CH3O -MRH 30-Aug-2009 - ------- -261 ------- -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -The calculated rate constants are in good agreement with experiment. CH3OH + CH3 --> CH3O + CH4 (Rxn. R3 from paper) - -Verified by Greg Magoon: I changed upper temperature to 2000 K (was 2500) in line with other reactions from same paper; note that according to the paper, this reaction is very slightly endothermic; the exothermic reverse (-R3) is included above as #177 - ------- -262 ------- -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + C2H5 --> CH3O + C2H6 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 38,17. - -Verified by Karma James - -pg. 489: Discussion on evaluated data - -Entry 38,17 (b): No data available at the time. Author notes ethyl radicals are known - -to be considerably less reactive than methyl. Author recommends the rate coefficient -expression of CH3+CH3OH=CH4+CH3O, with a slight adjustment (based on the observed -trends in methyl vs. ethyl radical reactivity with hydrocarbons). -MRH 30-Aug-2009 - -//263: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. - ------- -263 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -CH3OH + iso-C3H7 --> CH3O + C3H8 - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -Ref[90] was incorrect; rate matches that reported in Ref[91]. - -pg. 944: Discussion on evaluated data - -Entry 42,38 (b) - -No experimental data, at the time - -Recommended rate is based on C2H5+CH3OH=C2H6+CH3O - -Verified by MRH on 10Aug2009 - -MRH 30-Aug-2009 - -//264: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. - ------- -264 ------- -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -CH3OH + tert-C4H9 --> CH3O + iso-C4H10 - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -Ref[90] was incorrect; rate matches that reported in Ref[92]. - -pg.44: Discussion on evaluated data - -Entry 44,38(b) - -Reference reports reaction as: t-C4H9+CH3OH=t-C4H10+CH3O - -This is a typo: no t-C4H10 molecule exists (should be i-C4H10) -No experimental data, at the time - -Recommended rate is based on reverse rxn and equilibrium constant - -Verified by MRH on 10Aug2009 - ------- -265 ------- -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + C2H3 --> CH3O + C2H4 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 38,19. - -Verified by Karma James - -pg. 489: Discussion on evaluated data - -Entry 38,19 (b): No data available at the time. Author recommends the rate coefficient - -expression for CH3+CH3OH=CH4+CH3O. -MRH 30-Aug-2009 - ------- -266 ------- -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + C2H --> CH3O + C2H2 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 38,21. - -Verified by Karma James - -pg. 490: Discussion on evaluated data - -Entry 38,21 (b): No data available at the time. Author recommends a rate coefficient - -expression based on measurements of C2H+CH4 and C2H+C2H6 rxns -MRH 30-Aug-2009 - ------- -267 ------- -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -The calculated rate constants are in good agreement with experiment. CH3OH + OH --> CH3O + H2O (Rxn. R5 from paper) - -Verified by Greg Magoon (cf. reverse, #258, above) - ------- -268 ------- -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3OH + OH --> CH3O + H2O - ------- -301 ------- -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - -For nButanol+HO2=H2O2+*CH2CH2CH2CH2OH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 18.8 19.62 17.57 -Enthalpy: 14.25 14.66 13.70 - ------- -302 ------- -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - -For nButanol+HO2=H2O2+CH3*CHCH2CH2OH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 14.64 15.47 14.72 -Enthalpy: 11.05 12.41 10.11 - ------- -303 ------- -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - -For nButanol+HO2=H2O2+CH3CH2*CHCH2OH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 15.43 16.37 16.33 -Enthalpy: 13.53 14.02 11.48 - ------- -304 ------- -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - -For nButanol+HO2=H2O2+CH3CH2CH2*CHOH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 12.62 13.23 11.74 -Enthalpy: 8.35 8.63 7.17 - ------- -305 ------- -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - ------- -306 ------- -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - ------- -307 ------- -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - ------- -308 ------- -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - ------- -309 ------- -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - ------- -310 ------- -JDM increased the activation energy for the abstraction of a vinyl-H hydrogen by O2. August 2010. -Using the Evans-Polanyi principle with alpha = 1, the activation energy was increased by delta(vinyl radical - alkyl radical) = 9.6 kcal/mol. -Reaction rate 154 was the basis for this. - -Previously, rates had been calculated by an averaging-of-averages technique, which resulted in the abstraction of vinyl-H's being orders of magnitude faster than the abstraction of alkyl-H's. - -These rates have been calculated based on rates of primary- and secondary-alkyl H-abstractions by O2. -The A-factors have remained the same. - ------- -311 ------- -JDM increased the activation energy for the abstraction of a vinyl-H hydrogen by O2. August 2010. -Using the Evans-Polanyi principle with alpha = 1, the activation energy was increased by delta(vinyl radical - alkyl radical) = 9.6 kcal/mol. -Reaction rate 179 was the basis for this. - -Previously, rates had been calculated by an averaging-of-averages technique, which resulted in the abstraction of vinyl-H's being orders of magnitude faster than the abstraction of alkyl-H's. - -These rates have been calculated based on rates of primary- and secondary-alkyl H-abstractions by O2. -The A-factors have remained the same. - ------- -312 ------- -JDM increased the activation energy for the abstraction of a vinyl-H hydrogen by O2. August 2010. -Using the Evans-Polanyi principle with alpha = 1, the activation energy was increased by delta(vinyl radical - alkyl radical) = 9.6 kcal/mol. -Reaction rate 155 was the basis for this. - -Previously, rates had been calculated by an averaging-of-averages technique, which resulted in the abstraction of vinyl-H's being orders of magnitude faster than the abstraction of alkyl-H's. - -These rates have been calculated based on rates of primary- and secondary-alkyl H-abstractions by O2. -The A-factors have remained the same. - ------- -313 ------- -JDM increased the activation energy for the abstraction of a vinyl-H hydrogen by O2. August 2010. -Using the Evans-Polanyi principle with alpha = 1, the activation energy was increased by delta(vinyl radical - alkyl radical) = 9.6 kcal/mol. -Reaction rate 188 was the basis for this. - -Previously, rates had been calculated by an averaging-of-averages technique, which resulted in the abstraction of vinyl-H's being orders of magnitude faster than the abstraction of alkyl-H's. - -These rates have been calculated based on rates of primary- and secondary-alkyl H-abstractions by O2. -The A-factors have remained the same. - ------- -486 ------- - - ------- -500 ------- -MRH CBS-QB3 calculations w/o HR corrections -CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 - -Geometries and energies of reactants, products, and TS were computed using the CBS-QB3 methodology; frequencies -were calculated at B3LYP/CBSB7. Arrhenius expression was computed using CanTherm; an asymmetric Eckart tunneling -correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomergy et al.; J. Chem. Phys. -110 (1999) 2822-2827). The Arrhenius fit was based on k(T) at T=600, 800, 1000, 1200, 1400, 1600, 1800, and 2000K. -The external symmetry number for CH2O and iso-butene was 2; the external symmetry for all others was 1. The -electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2. -The computed pre-exponential factor was divided by 2 (symmetry of CH2O), from 6.13e-02 to 3.065e-02. - -There are no rate coefficients for this reaction in the literature (based on MRH's limited search). - Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of - CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. - This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. - - The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. - This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. - ------- -501 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -502 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) - ------- -503 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -504 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -505 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -506 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -507 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. - -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - -Tsang [Tsang1991]_ recommends k(T) = 2.23e+00 * (T/K)^3.5 * exp(-6.64 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction C3H6 + iso-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is -in good agreement with this expression (within 10% over most of the valid temperature range). - ------- -508 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. - -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - -Tsang [Tsang1991]_ recommends k(T) = 3.01e-05 * (T/K)^4.9 * exp(-7.95 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction C3H6 + tert-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is faster -by as much as 10x over of the valid temperature range. - ------- -509 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. - -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -510 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. - -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -511 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - -Tsang [Tsang1990]_ recommends k(T) = 2.894e-01 * (T/K)^3.7 * exp(-9.78 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction C2H6 + iso-C4H9 = iso-C4H10 + C2H5. The new rate coefficient expression is faster -by 10-100x over of the valid temperature range. - ------- -512 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) - -Tsang [Tsang1990]_ recommends k(T) = 5.41e-01 * (T/K)^3.46 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction iso-C4H10 + C2H5 = C2H6 + tert-C4H9. The new rate coefficient expression is -in good agreement with this expression (within a factor of 1.6 over the valid temperature range). - ------- -513 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) - ------- -514 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -515 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C2H3/c1-2/h1H,2H2 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C2H4/c1-2/h1-2H2 (external symmetry number = 4, spin multiplicity = 1) - -Tsang [Tsang1990]_ recommends k(T) = 9.04e-01 * (T/K)^3.46 * exp(-2.60 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction iso-C4H10 + C2H3 = C2H4 + tert-C4H9. The new rate coefficient is faster by 4-10x -over the valid temperature range. - ------- -516 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -517 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -518 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -519 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -520 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) - ------- -521 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. - -InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/H (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7O/c1-4(2)3-5/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/H2/h1H (external symmetry number = 2, spin multiplicity = 1) - ------- -522 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6O/c1-2-3-4/h2-4H,1H3/ (external symmetry number = 1, spin multiplicity = 1) - ------- -523 ------- -ROH + .OO. --> HOO. + RO. - -This rate coefficient is an estimate from W.H. Green (personal communication). The pre-exponential factor has been - divided by 2 (from 1e11 to 5e10), to account for the symmetry of .OO. The temperature range is estimated as 300-2000 K - and the rank is assigned 1, so that this rate coefficient estimate will be used in all instances. -This is simply an estimate; JDM and/or MRH will refine this value in the near future. -See also rate 532 for X_H + .OO. --> HOO. + X. - ------- -524 ------- -This rate rules matches C=C-CH3 + HO-O* <=> C=C-CH2* + H2O2 - -Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 525) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - ------- -525 ------- -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) - ------- -526 ------- -This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O* - -Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 527) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - ------- -527 ------- -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) - ------- -528 ------- -This rate rules matches Cs-CH2-C=C + HO-O* <=> Cs-CH*-C=C + H2O2 - -Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 529) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - ------- -529 ------- -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to get per-H value. -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) - ------- -530 ------- -This rate rules matches C-HC=CH* + H2O2 <=> C-HC=CH2 + HO=O* - -Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 531) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - ------- -531 ------- -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) - ------- -532 ------- -X_H + .OO. --> HOO. + X. - -I have taken the estimated rate from 523, which assumes A=1e11 with Ea=enthothermicity, -and assigned it to the top level X_H node so that whenever .OO. is abstracting from -something without a proper rate, this value is used instead of the lengthy average. -See notes to 523 for further details. - ------- -533 ------- -For CH4 + C2 = CH3 + C2H - -J. Phys. Chem. A 2010, 114, 4580-4585 -http://dx.doi.org/10.1021/jp1012494 - -Rate Constants and Kinetic Isotope Effects on the Reaction of C2($X^1\Sigma_g^+$) with CH4 and CD4. -Akira Matsugi, Kohsuke Suma, and Akira Miyoshi - -It was measured at pretty low temperatures (294-376), but also calculated ab initio. The calculated -rates are plotted but the expression is not reported. - - k = (10.0 +- 2.1)E-11 exp[-(4.4+-0.5 kJ mol)/RT] cm3 molecule-1 s-1 -which gives - A = 6e13+-1.3e13 cm3/mole/s - n = 0 - Ea = 1.05+-0.12 kcal/mol -The degeneracy of this reaction is 8 though, so per-site A is: - A = 7.5e12+-1.6e12 - -(See also doi:10.1063/1.3480395 for reactions of C2, but that may be the wrong electronic state.) - ------- -534 ------- -Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* -Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. Two differences:: - 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. - 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans - were performed at the B3LYP/6-31G(d) level. - -MHS computed the fitted Arrhenius expression to be: k(T) = 6.99e-2 (T/1K)^3.75 exp(-10.89 kcal mol-1 / RT) cm3 mol-1 s-1. -The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 -was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. - -RMG previously estimated the kinetics of the titled reaction to be ~10^3 times faster -than calculations of MHS. - ------- -535 ------- -Rxn family nodes: H2O2 + O_rad/OneDe - -The rate coefficient for this node was taken from node 534 (H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3) -by analogy: HOOH + *O-C=R. Discussed with MRH. - ------- -536 ------- -Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* -Rxn family nodes: H2O2 + OOCH3 - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. Two differences:: - 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. - 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans - were performed at the B3LYP/6-31G(d) level. - -MHS computed the fitted Arrhenius expression to be: k(T) = 1.84e-1 (T/1K)^3.96 exp(-6.63 kcal mol-1 / RT) cm3 mol-1 s-1. -The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 -was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. - -RMG previously estimated the kinetics of the titled reaction to be 1-3 orders of magnitude faster -than calculations of MHS. - ------- -537 ------- -Rxn family nodes: H2O2 + O_rad/NonDeO - -The rate coefficient for this node was taken from node 536 (H2O2 + OOCH3) -by analogy: HOOH + *O-O-R. Discussed with MRH. - ------- -538 ------- -MRH CBS-QB3 calculations w/1d hindered rotor corrections -Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 - -This reaction was of interest to MRH/MHS because the butanol model was sensitive to its kinetics -(in particular, the C4H8-1 predicted concentration for 10-atm JSR simulations between 800-1000 K). -The original mechanism had an estimate that was much faster than these new calculations (the RMG old -k(T) was 50-100x faster than these calculations between 800-1000 K). - -MRH computed these kinetics using the CBS-QB3 method. Hindered rotor corrections were accounted for in all species: - CH3CH2CH=CH2: -CH3 and -CH2CH3 rotor - OOCH3: -CH3 rotor - TS: -CH3 and -CH=CH2 rotor of react1, -CH3 and -OCH3 of react2, and -OOCH3 between react1 and react2 - HOOCH3: -CH3 and -OCH3 rotor - CH3CHCH=CH2: -CH3 and -CH=CH2 rotor -External symmetry number of all speces was 1. k(T) was computed from 600 - 2000 K, in 200 K intervals. An -asymmetric Eckart tunneling correction was used. - -The computed k(T) was 1.482e-02 * (T/1K)^4.313 * exp(-8.016 kcal/mol / RT) cm3 mol-1 s-1. -MRH divided the pre-exponential by 2 to account for the reaction path degeneracy. - -NOTE: Running PopulateReactions before and after this number produced results that differed by less than a factor -of three. New numbers in the RMG database thus lead to an improvement in the RMG estimate (RMG works!). Also, -this computed rate coefficient is a factor of 10 faster than Tsang's recommendation for C3H6 + OOCH3 = HOOCH3 + allyl; -his stated uncertainty is a factor of ten. However, one would expect abstraction from the secondary carbon of -1-butane to be faster than the primary carbon of propene, because the C-H bond strength should be weaker. So, -this calculation is in reasonable agreement with the literature. - ------- -539 ------- -MHS CBS-QB3 calculations w/1d hindered rotor corrections -Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. Two differences:: - 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. - 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans - were performed at the B3LYP/6-31G(d) level. - -MHS computed the fitted Arrhenius expression to be: k(T) = 3.51e-2 (T/1K)^4.22 exp(-9.86 kcal mol-1 / RT) cm3 mol-1 s-1. -The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 -was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. - -RMG previously estimated the kinetics of the titled reaction to be ~2 orders of magnitude faster -than calculations of MHS. - ------- -1001 ------- -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. - -CH3OH + H --> CH2OH + H2 (Rxn. R2 in paper) - -divided original rate expression by 3 to get rate expression per H atom. - -Created by Greg Magoon; maximum error of fitted expression from tabular data for kr2 is 20% (cf. p. 3758); rank of 2 assigned based on rank for other values reported in the paper in the rateLibrary (also 2) - ------- -1002 ------- -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) - -Tsang [Tsang1990]_ recommends k(T) = 1.51e-03 * (T/K)^4.2 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction iso-C4H10 + iso-C3H7 = C3H8 + tert-C4H9. The new rate coefficient expression is -in good agreement with this expression (within a factor of 3.5 over the valid temperature range). - +General comments go at the top of the file, + +------- +General +------- +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') + +-- +0 +-- +If a biradical CH2JJ can abstract from RCH4 to make RCH3J and CH3J +then a Y_rad CH3J should be able to abstract from RCH3J which means X_H needs +to include Xrad_H. I.e. you can abstract from a radical. To make this possible +a head node has been created X_H_or_Xrad_H which is a union of X_H and Xrad_H. +The kinetics for it have just been copied from X_H and are only defined for +abstraction by Y_rad_birad. I.e. the top level very approximate guess. + +Do better kinetics for this exist? Do we in fact use the reverse kinetics anyway? + +-- +2 +-- +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +-- +3 +-- +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +-- +4 +-- +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +-- +5 +-- +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +-- +6 +-- +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +-- +7 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +8 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +9 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +10 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +11 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +12 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +13 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +14 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +15 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +16 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +17 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +18 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +19 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +20 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +21 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +22 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +23 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +24 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +ROH + H --> RO + H2 + +Verified by Karma James + + +-- +25 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +HCHO + H --> HCO + H2 + +Verified by Karma James + + +-- +26 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +RCHO + H --> RCO + H2 + +Verified by Karma James + + +-- +27 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +R2C=CH2 + H --> R2C=CH + H2 + +Verified by Karma James + + +-- +28 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +29 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +30 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +RCH=CR2 + H --> RC=CR2 + H2 + +Verified by Karma James + + +-- +31 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +R2C=CRCH3 + H --> R2C=CRCH2 + H2 + +Verified by Karma James + + +-- +32 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +RR2C=CRCH2R + H --> R2C=CRCHR + H2 + +Verified by Karma James + + +-- +33 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +RCCCH2R + H --> RCCCHR + H2 + +Verified by Karma James + + +-- +34 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +R2C=CRCHR2 + H --> R2C=CRCR2 + H2 + +Verified by Karma James + + +-- +35 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +RCCCHR2 + H --> RCCCR2 + H2 + +Verified by Karma James + + +-- +36 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +R2C=CH-CH2-CH=CR2 + H --> R2C=CH-CH-CH=CR2 + H2 + +Verified by Karma James + + +-- +37 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +R2C=CRCH=CR2 + H --> R2C=CRC=CR2 + H2 + +Verified by Karma James + + +-- +38 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +RCC-CH=CR2 + H --> RCC-C=CR2 + H2 + +Verified by Karma James + + +-- +39 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +RCCH + H --> RCC + H2 + +NOTE: There was a discrepancy in the rate values. The published values were: A = 1.30E+08, n = 1.88, + +E0 = 1.34E+04 + +RMG values: A=1.65E+08, n=1.85, E0= 26.52. + +Verified by Karma James + + +-- +40 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +RCCCH3 + H --> RCCCH2 + H2 + +Verified by Karma James + + +-- +41 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +42 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +43 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +44 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +45 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +46 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +47 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +48 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. +Sumathi, R.; Carstensen, H.-H.; Green, W.H. Jr.; J. Phys. Chem. A. 2001, 105, 8978 + +Table 8: Modified ArrHenius Fitted Parameters for GA Predicted Rates. + +RCOOOH + H --> RCOOO + H2 + +Verified by Karma James + + +-- +49 +-- +Sumathy CBS-Q calculations. Rate expression per H atom. + +-- +50 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +Same reaction as #19. + +Saeys, M.; Reyniers, M.-F.; Marin, G.B.; Van Speybroeck, V.; Waroquier, M. J. Phys. Chem. A 2003, 107, 9147 - 9159. + +CH3 + CH4 --> CH4 + CH3 + +pg 9156 Table 6: Calculated and Experimental Activation Energies(kJ/mol) at 0 K, deltaE (0 k), + +for Three Families of Radical Reactions from Various Levels of Theory. + +From reference: E0 = 71.0/4.185 = 16.97, @ 0 K, from database: E0 = 19.0 @ 300 - 1500 K + +Experimental values from reference @ 0 K = 55.4 kJ/mol, 60.7 kJ/mol, 61.9 kJ/mol + + +-- +51 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +52 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +53 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +54 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +55 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +56 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +57 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +58 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +59 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +60 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +61 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +62 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +63 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +64 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +65 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +66 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +67 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +68 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +69 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +70 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +71 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +72 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +73 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +74 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +75 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +76 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +77 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +78 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +79 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +80 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +81 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +82 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +83 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +84 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +85 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +86 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +87 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +88 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +89 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +90 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +91 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +92 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +93 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +94 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +95 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +96 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +97 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +98 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +-- +99 +-- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +100 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +101 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +102 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +103 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +104 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +105 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +106 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +107 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +108 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +109 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +110 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +111 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +112 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +113 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +114 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +115 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +116 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +117 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +118 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +119 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +120 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +121 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +122 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +123 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +124 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +125 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +126 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +127 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +128 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +129 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +130 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +131 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +132 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +133 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +134 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +135 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +136 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +137 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +138 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +139 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +140 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +141 +--- +Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +--- +142 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: primary (a) +Verified by Karma James + +**HOWEVER** This entry should probably use the numbers for primary(d) not primary(a). +Primary(a) is for a primary on neopentane; primary(d) is for a primary on propane. +Richard West. (Updated accordingly). + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 + +Rate expression is changed to per H.(divided by 3) +Yushi Suzuki + +--- +143 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: secondary (b) + +Verified by Karma James + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 + + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +--- +144 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: tertiary (c) + +Verified by Karma James + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 + +--- +145 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + + +--- +146 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: secondary (b) + +Verified by Karma James + + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +--- +147 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: tertiary (c) + +Verified by Karma James + + +This rate parameter actually comes from following new mechanism for PRF. + +https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/prf_2d_mech.txt + +Yushi Suzuki + +--- +148 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: primary (a) +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + +--- +149 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +--- +150 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: tertiary (c) + +Verified by Karma James + + +--- +151 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + +--- +152 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +--- +153 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: tertiary (c) + +Verified by Karma James + + + +--- +154 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + +--- +155 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +--- +156 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: tertiary (c) + +Verified by Karma James + + +--- +157 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + O2 --> H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1091, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 3,2. + +Verified by Karma James + +pg. 1109: Discussion of evaluated data + +Recommended value computed using reverse rate and thermodynamics + +MRH 28-Aug-2009 + + +--- +158 +--- +[119] Knyazev, V.D; Bencsura, A.; Stoliarov, S.I.; Slagle, I.R. J. Phys. Chem. 1996, 100, 11346. +H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 9.45E+03), to get rate expression per H atom. + + +--- +159 +--- +[120] Mebel, A.M.; Morokuma, K.; Lin, M.C. J Chem. Phys. 1995, 103, 3440. +H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + + +--- +160 +--- +[121] Weissman, M.A.; Benson, S.W. J. Phys. Chem. 1988, 92, 4080. +H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 3.15E+09), to get rate expression per H atom. + + +--- +161 +--- +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +H2 + C2H --> H + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 863 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - C2H Radical Reactions. + +Verified by Karma James + +pg.1013-1014: Discussion on evaluated data + +C2H+H2-->C2H2+H: Recommended rate coefficient is that reported by Koshi et al. Rate + +coefficient was computed for low temperatures, but extrapolation to higher temperatures +fits other reported data reasonably well. +MRH 31-Aug-2009 + + +--- +162 +--- +[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. +H2 + phenyl --> H + benzene C.D.W divided original rate expression by 2 ( from A = 5.71E+04), to get rate expression per H atom. + + +--- +163 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + HCO --> H + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,2. + +Verified by Karma James + +pg. 1147: Discussion of evaluated data + +Recommended value computed using reverse rate and thermodynamics + +MRH 28-Aug-2009 + + +--- +164 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + CH3CO --> H + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 1229: Discussion on evaluated data + +No experimental data for forward rxn, at the time + +Reviewers noticed that k(H+HCHO=H2+HCO) / k(H+CH3CHO=H2+CH3CO) ~ 2, due to double the number of H atoms available + +Used 0.5*k(H+HCHO=H2+HCO) and equilibrium constant to compute recommended rate expression + +Verified by MRH on 10Aug2009 + + +--- +165 +--- +[123] Isaacson, A.D. J. Chem. Phys. 1997, 107, 3832. +H2 + O2 --> H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +166. [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. + +H2 + CH3O --> H + CH3OH The calculated reverse rate constants are in good agreement with experiment. (This is -R1 in the paper) + +C.D.W divided original rate expression by 2, to get rate expression per H atom. + +Verified by Greg Magoon; maximum error of fitted expression from tabular data for forward rate constant, kr1 is 15% (cf. p. 3758) + +--- +167 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH4 + O2 --> CH3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. + +Verified by Karma James + +pg.483: Discussion on evaluated data + +O2+CH4 --> HO2+CH3: Recommended data based on experimental value for CH2O + O2 --> + +HO2 + HCO. Assumes equal A factor per C-H bond and Ea = deltaH. +MRH 31-Aug-2009 + + +--- +168 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + C2H5 --> CH3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 1177: Discussion on evaluated data + +No experimental data for forward rxn, at the time + +Recommended data from reverse rate and equilibrium constant + +Verified by MRH on 10Aug2009 + + +--- +169 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH4 + iso-C3H7 --> CH3 + C3H8 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,10. + +Verified by Karma James + +pg. 935: Discussion on evaluated data + +Entry 42,10: No data available at the time. Author recommends rate coefficient + +expression based on reverse rate and equilibrium constant. +MRH 30-Aug-2009 + + +--- +170 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + C2H --> CH3 + C2H2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,10. + +Verified by Karma James + +pg. 1220: Discussion of evaluated data + +Recommended data is expression given by Brown and Laufer (1981). + +They computed the pre-exponential factor by the bond energy-bond order (BEBO) method + +and combined that with experimental k at room temperature to yield Arrhenius expression +MRH 28-Aug-2009 + + +--- +171 +--- +[124] Heckmann, E.; Hippler, H. Troe, J. Sypm. Int. Combust. Proc. 1996, 26, 543. +Absolute value measured directly (excitation technique: thermal, analytical technique: vis-UV absorption) CH4 + phenyl --> benzene + +C.D.W divided original rate expression by 4, to get rate expression per H atom. + + +--- +172 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + HCO --> CH3 + CH2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,10. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data computed using reverse rate and equilibrium constant + +MRH 28-Aug-2009 + + +--- +173 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + CH3CO --> CH3 + CH3CHO C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,10. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended number computed from reverse rate and equilibrium constant + +MRH 28-Aug-2009 + + +--- +174 +--- +[125] Melissas, V.S.; Truhlar, D.G. J. Chem. Phys. 1993,99,1010. +CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + + +--- +175 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.571-572: Discussion on evaluated data + +OH+CH4 --> H2O+CH3: "The preferred value of k is that obtained experimentally by + +Madronich and Felder which predicts very precisely the data obtained between +240 and 2000K." +MRH 31-Aug-2009 + + +--- +176 +--- +[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. +CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + + +--- +177 +--- +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper) + +C.D.W divided original rate expression by 4 ( from A= 1.51E+09), to get rate expression per H atom. + +Verified by Greg Magoon; cf. reverse reaction, #261, below + +--- +178 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + HO2 --> CH3 + H2O2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1093, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 10,7. + +Verified by Karma James + +pg. 1131: Discussion on evaluated data + +Recommended data is based on expression for HO2 attach on alkanes (Walker) + +MRH 28-Aug-2009 + + +--- +179 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +C2H6 + O2 --> C2H5 + HO2 C.D.W divided original rate expression by 6, to get rate expression per H atom. + +pg 417 Evaluated Kinetic Data for Combustion Modelling Table 1. Bimolecular reactions - O2 Reactions. (The value for E0 does not + +match the value in the reference, E0 RMG = 1.87; E0 Reference = 51.86) + +Verified by Karma James + +pg.484: Discussion on evaluated data + +O2+C2H6 --> HO2+C2H5: "The value given in the Walker review has been modified slightly + +to allow for the higher heat of formation of the C2H5 radical now recommended +and for an assumed equal A factor per C-H bond in CH2O+O2 and C2H6+O2." +*** NOTE: MRH agrees with KJ on discrepancy in RMG-stored E0. MRH is changing the value + +of E0 in RMG from 1.87 kcal/mol to 51.87 kcal/mol. *** +MRH 31-Aug-2009 + + +--- +180 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + C2H --> C2H5 + C2H2 C.D.W divided original rate expression by 6, to get rate expression per H atom. + +pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,11. + +Verified by Karma James + +pg. 1221: Discussion on evaluated data + +Recommended data is based on expression given by Brown and Laufer (1981). + +Brown and Laufer calculated pre-exponential factor by BEBO method and +combined calculation with experimental measurement of k at room temperature. +MRH 28-Aug-2009 + + +--- +181 +--- +[126] Park, J.; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 64. +Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. + +Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3. The cavity ringdown spectroscopy and/or mass spectroscopy + +have been used to monitor reactant and/or products. C2H6 + phenyl --> C2H5 + benzene. + +C.D.W divided original rate expression by 6 ( from A= 2.09E+11), to get rate expression per H atom. Original delta A = 2.0E+10. + + +--- +182 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + HCO --> C2H5 + CH2O C.D.W divided original rate expression by 6(from A = 4.69E+04), to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,11. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data computed from reverse rate and equilibrium constant + +MRH 28-Aug-2009 + + +--- +183 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + CH3CO --> C2H5 + CH3CHO C.D.W divided original rate expression by 6(from A = 1.81E+04), to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,11. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended data computed using rate of C2H5+CH2O divided by 2 (since only one O=C-H + +hydrogen is present in CH3CHO) and equilibrium constant +MRH 28-Aug-2009 + + +--- +184 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +C2H6 + OH --> C2H5 + H2O C.D.W divided original rate expression by 6, to get rate expression per H atom. + +pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.589-590: Discussion on evaluated data + +OH+C2H6 --> H2O+C2H5: "The preferred value of k is almost indistinguishable from the + +value obtained by Cohen from transition state calculations carried out for +temperatures between 300 and 2000K." +MRH 31-Aug-2009 + + +--- +185 +--- +[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. +CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) + +C.D.W divided original rate expression by 3(from A = 1.55E+06), to get rate expression per H atom. + + +--- +186 +--- +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper) + +C.D.W divided original rate expression by 3 ( from A= 8.43E+08), to get rate expression per H atom. + +Verified by Greg Magoon + +--- +187 +--- +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper) + +C.D.W divided original rate expression by 3 ( from A= 2.11E+11), to get rate expression per H atom. + +Verified by Greg Magoon +**Note that R2 from this paper appears to be missing from the RMG library, so I have added it as 1001** + +---- +1001 +---- +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. + +CH3OH + H --> CH2OH + H2 (Rxn. R2 in paper) + +divided original rate expression by 3 to get rate expression per H atom. + +Created by Greg Magoon; maximum error of fitted expression from tabular data for kr2 is 20% (cf. p. 3758); rank of 2 assigned based on rank for other values reported in the paper in the rateLibrary (also 2) + +--- +188 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + O2 --> iso-C3H7 + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,3. + +//NOTE: For A value, Database value = 1.985E+13 and Reference value = 1.65E+13 + +Verified by Karma James + +NOTE: MRH computed Reference A value of 1.99E+13 (11Aug2009) + +pg. 899: Discussion on evaluated data + +Entry 40,3 (b): No data available at the time. The author "estimates" the rate + +coefficient expressions (no indication of how). +MRH 30-Aug-2009 + + +--- +189 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH2 --> iso-C3H7 + CH3 C.D.W divided original rate expression by 2(from A = 1.51), to get rate expression per H atom. + +pg 892, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,26. +Verified by Karma James + +pg. 910: Discussion on evaluated data + +Entry 40,26 (b): No data available at the time. Author estimates the rate coefficient + +expression as that of CH3+C3H8=i-C3H7+CH4. +MRH 30-Aug-2009 + + +--- +190 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + O --> iso-C3H7 + OH C.D.W divided original rate expression by 2(from A = 4.77E+04), to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,5. + +Verified by Karma James + +pg. 901: Discussion on evaluated data + +Entry 40,5 (b): The author notes "considerable scatter" among the existing data. The + +author computed Arrhenius A and n parameters using a BEBO calculation and performed +a "fit" on the data reported by Herron and Huie to obtain the Arrhenius E. This +rate coefficient expression is stated to fit 3 (of the 5) raw data reported. +MRH 30-Aug-2009 + + +--- +191 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH2OH --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2(from A = 6.03E+01), to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 910: Discussion on evaluated data + +Entry 40,39 (b) + +No experimental data, at the time + +Recommended value for C3H8+CH2OH-->n-C3H7+CH3OH comes from rate for C2H6+CH2OH-->C2H5+CH3OH + +No discussion on where rate for C3H8+CH2OH-->i-C3H7+CH3OH comes from: + +A is ~ factor of 3 smaller (6 hydrogens vs 2 ... seems reasonable to MRH) +E is 1 kcal/mol smaller (more stable to form secondary radical than primary) +Verified by MRH on 10Aug2009 + +MRH 30-Aug-2009 + + +--- +192 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + C2H3 --> iso-C3H7 + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,19. + +Verified by Karma James + +pg. 906: Discussion on evaluated data + +Entry 40,19 (b): No data available at the time. The author recommends the rate coefficient + +expression of C2H3+C2H6=C2H5+C2H4 for the rxn C2H3+C3H8=n-C3H7+C2H4. The author +assumes the ratio of secondary-to-primary H-atom abstraction for the rxn CH3+C3H8 +to obtain the recommended rate coefficient expression. +MRH 30-Aug-2009 + + +--- +193 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + C2H --> iso-C3H7 + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,21. + +Verified by Karma James + +pg. 906-907: Discussion on evaluated data + +Entry 40,21 (b): No data available at the time. The author recommends the rate coefficient + +of C2H6+C2H=C2H2+C2H5 for the rxn C3H8+C2H=C2H2+n-C3H7. Due to the high exothermicity +of the rxn, the author assumes the H-atom abstraction rxn is limited to the number +of H-atoms available, thus recommedning a rate coefficient equal to one-third that +recommended for C3H8+C2H=C2H2+n-C3H7. +MRH 30-Aug-2009 + + +--- +194 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + HCO --> iso-C3H7 + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,15. + +Verified by Karma James + +pg. 904: Discussion on evaluated data + +Entry 40,15 (b): No data available at the time. The author recommends a rate coefficient + +expression based on the reverse rxn (note: the author uses the rate of the rxn +n-C3H7+CH2O=HCO+C3H8 instead of i-C3H7+CH2O=HCO+C3H8) and equilibrium constant. +MRH 30-Aug-2009 + + +--- +195 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH3CO --> iso-C3H7 + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,22. + +Verified by Karma James + +pg. 907: Discussion on evaluated data + +Entry 40,22 (b): No data available at the time. The author recommends a rate coefficient + +expression based on the equilibrium constant and the reverse rate (note: the author +estimates this reverse rate using the suggestions of Kerr, J.A. and Trotman-Dickenson, A.F.). +MRH 30-Aug-2009 + + +--- +196 +--- +[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. +C3H8 + OH --> iso-C3H7 + H20 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +Not yet checked + + +--- +197 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH3O --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,24. + +Verified by Karma James + +pg. 908: Discussion on evaluated data + +Entry 40,24 (b): The author assumes the Arrhenius A parameter should follow: + +A(C3H8+CH3O=CH3OH+n-C3H7) / A(C3H8+CH3O=CH3OH+i-C3H7) = 3 +The author also demands that the recommended data fit both sets of experiments +reported. These assumptions (plus one unwritten one, as we still have 3 +unknown parameters [A1, E1, E2 ... A2=f(A1)]) produce the reported rate +coefficient expression. +MRH 30-Aug-2009 + + +--- +198 +--- +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + O2 --> tert-C4H9 + HO2 + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,3. + +Verified by Karma James + +pg.14: Discussion on evaluated data + +Entry 43,3(b): No direct measurements at the time. A review article reported a rate + +coefficient expression for iC4H10+O2-->tC4H9+HO2. An experiment performed by +Baldwin, Drewery, and Walker reported a rate coefficient expression for O2 abstracting +a tertiary H-atom from 2,3-dimethylbutane. The experiment's value matched well +with the review's value, so Tsang recommended the review's value. +MRH 31-Aug-2009 + + +--- +199 +--- +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + O --> tert-C4H9 + OH + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,5. + +Verified by Karma James + +pg.15: Discussion on evaluated data + +Entry 43,5(b): Michael et al. reported the rate coefficient expression for iC4H10+O=OH+C4H9 isomer. + +Tsang subtracted from this expression the contributions from iC4H10+O=OH+iC4H9 (What +rate expression was used? The one recommended here?) to obtain an expression for +iC4H10+O=OH+tC4H9. Tsang then adjusted the rate expression such that the A-factor's +temperature dependence was 2.5 (was this 2.5 based on the review by Cohen and Westberg?). +MRH 31-Aug-2009 + + +--- +200 +--- +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + CH2 --> tert-C4H9 + CH3 + +pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,25. + +Verified by Karma James + +pg.23-24: Discussion on evaluated data + +Entry 43,25(b): Tsang recommends the rate coefficient expression reported by Bohland et al. + +Tsang notes that the rate for CH2_triplet abstracting a H-atom is faster than +the recommended value for CH3 abstracting a H-atom. +MRH 31-Aug-2009 + + +--- +201 +--- +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4 + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,19. + +Verified by Karma James + +pg.20: Discussion on evaluated data + +Entry 43,19(b): No data available at the time. Author recommends rate coefficient expression + +based on the rxn CH3+iC4H10=CH4+tC4H9: same Arrhenius A and n parameters, Ea decreased +by 8.5 kJ/mol. +MRH 31-Aug-2009 + + +--- +202 +--- +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + C2H --> tert-C4H9 + C2H2 + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,21. + +Verified by Karma James + +pg.21: Discussion on evaluated data + +Entry 43,21(b): No data available at the time. For the rxn iC4H10+C2H=C2H2+iC4H9, author + +recommends 1.5x the rate of the rxn C2H6+C2H=C2H2+C2H5 (9 vs. 6 primary H-atoms). +The author then recommends a rate coefficient for iC4H10+C2H=C2H2+tC4H9 that appears +to be 1/9 the rate of iC4H10+C2H=C2H2+iC4H9 (9 vs. 1 H-atom). +MRH 31-Aug-2009 + + +--- +203 +--- +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + HCO --> tert-C4H9 + CH2O + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,15. + +Verified by Karma James + +pg.18: Discussion on evaluated data + +Entry 43,15(b): No data available at the time. For the rxn iC4H10+HCO=CH2O+iC4H9, author + +recommends 1.5x the rate of the rxn C3H8+HCO+CH2O+nC3H7 (9 vs. 6 primary H-atoms). +The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the +rate coefficient of iC4H10+HCO=CH2O+iC4H9, with the A factor divided by 9 (9 vs. 1 +H-atoms) and the Ea decreased by 20 kJ/mol. +MRH 31-Aug-2009 + + +--- +204 +--- +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,22. + +Verified by Karma James + +pg.21: Discussion on evaluated data + +Entry 43,22(b): No data available at the time. Author recommends rate coefficient expression + +based on the rxn iC4H10+HCO=CH2O+tC4H9. +MRH 31-Aug-2009 + + +--- +205 +--- +[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. +Iso-C4H10 + OH --> tert-C4H9 + H2O + +Not yet checked + + +--- +206 +--- +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + CH3O --> tert-C4H9 + CH3OH + +pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,24. + +Verified by Karma James + +pg.22: Discussion on evaluated data + +Entry 43,24(b): A study by Berces and Trotman-Dickenson reported a rate coefficient + +for the rxn iC4H10+CH3O=CH3OH+C4H9 isomer. Tsang used the rate coefficient for +the rxn CH3O+C(CH3)4=CH3OH+H2C*-C(CH3)3 determined by Shaw and Trotman-Dickenson +as a characteristic for CH3O+primary H-atom abstraction to recommend a rate coefficient +for iC4H10+CH3O=CH3OH+iC4H9. This rate expression was subtracted from the rate +coefficient reported by Berces and Trotman-Dickenson to yield the rate coefficient +for iC4H10+CH3O=CH3OH+tC4H9. Lastly, the pre-exponential factor was cut in half, +due to Tsang's correcting an arithmetic error by Kerr and Parsonage (perhaps this +work was referenced in the Berces and Trotman-Dickenson study?) +MRH 31-Aug-2009 + + +--- +207 +--- +FORMER RATES +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H4 + O2 --> C2H3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,3. + +Verified by Karma James + +pg. 1184: Discussion on evaluated data + +Recommended data follows Walker's estimates for O2+alkane + +Note: The authors note that a lower lying channel, involving addition and +rearrangement prior to decomposition, may exist. +MRH 28-Aug-2009 + + +CURRENT RATES +Hua, H.; B. Ruscic; B. Wang. Chemical Physics 2005, 311, 335-341. +C2H4 + O2 --> C2H3 + HO2. + +Divided rate expression by 4 to get the rate expression per H atom. See page 338. +Overall, this agrees with the earlier rate that we used. +JDM 15-Jun-2010. + + +--- +208 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H4 + CO --> C2H3 + HCO C.D.W divided original rate expression by 4(from A= 1.51E+14), to get rate expression per H atom. + +pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,14. + +Verified by Karma James + +pg. 1190: Discussion on evaluated data + +Recommended data based on assumed reverse rate (of 3.3x10^-12 cm3/molecule*s) and equilibrium constant + +NOTE: Data entry in rateLibrary.txt file has been commented out (not by MRH) + +Header of rateLibrary.txt file states a new rxn family was created for special case +of CO acting as Y_rad_birad. MRH does not see this family in database (neither +does the PopulateReactions module predict CO abstracting a Hydrogen atom from C2H4) +MRH 28-Aug-2009 + + +--- +209 +--- +[128] Mahmud, K.; Marshall, P.; Fontijn, A. J Phys. Chem. 1987, 91, `568. +C2H4 + O --> C2H3 + OH C.D.W divided original rate expression by 4(from A= 1.51E+07), to get rate expression per H atom. + + +--- +210 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H4 + C2H5 --> C2H3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,17. + +Verified by Karma James + +pgs. 1191-1192: Discussion on evaluated data + +Recommended data based on study performed by Halstead and Quinn + +Tsang fit the data against BEBO calculations (to attain the Arrhenius A, n) +and manually adjusted the E. +MRH 28-Aug-2009 + + +--- +211 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +C2H4 + OH --> C2H3 + H2O C.D.W divided original rate expression by 4(from A= 2.05E+13), to get rate expression per H atom. + +pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.586-587: Discussion on evaluated data + +OH+C2H4 --> H2O+C2H3: Recommended rate taken from expression reported by Tully (1988). + +MRH 31-Aug-2009 + + +--- +212 +--- +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + O --> CH3C=CH2 + OH + +pg 233-234: Discussion on evaluated data + +Verified by MRH on 6Aug2009 + +Entry 46,5(f): No measurements on H-atom abstraction rxns. Recommended rate coefficient + +is computed as follows: + +The rate of O + C3H6 --> OH + H2C=CH-*CH2 is computed using the expression: +[k(O+C2H6-->C2H5+HO)/k(OH+C2H6-->C2H5+H2O)] * k(OH+C3H6-->H2C=CH-*CH2+H2O). +The author uses this expression because he notes that OH and O H-atom abstraction +rxns generally follow the same trend. The O+C2H6, OH+C2H6, and OH+C3H6 +are from other Tsang review articles. +The rate of O+C3H6 --> OH+CH3C=CH2 is computed by adjusting the O+C3H6 --> OH+H2C=CH-*CH2 +rate coefficient: increasing the Ea/R by 880 Kelvin and multiplying the A +by ~0.345; these values come from the relative difference between the rxns +OH+C3H6 --> H2O+H2C=CH-*CH2 and OH+C3H6 --> H2O+CH3C=CH2 +MRH 31-Aug-2009 + + +--- +213 +--- +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + H --> CH3C=CH2 + H2 + +pg 231: Discussion on evaluated data + +Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) + +Multipled kc/ka by ka to get kc (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,4(c): No data available for H-atom abstraction rxns. The recommended rate + +coefficient is based on the author's assumption that methyl substitution has the +same influence in olefins as in alkanes. +MRH 31-Aug-2009 + + +--- +214 +--- +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4 + +pg 237-239 + +Previous modified Arrhenius parameters were for RELATIVE rate (ke/kc) + +Multiplied ke/kc by kc to get ke (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,16(e): Recommended rate coefficient is based on the author's assumption + +that methyl substitution has the same influence in olefins as in alkanes. +MRH 31-Aug-2009 + + +--- +215 +--- +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4 + +pg 240-241 + +Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) + +Multiplied kc/ka by ka to get kc (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,19(c): No data available at the time. The recommended rate coefficient + +is based on the rate expressions for CH3 abstracting a H-atom from C3H6; all of +the Ea's have been decreased by 4kJ/mol. +MRH 31-Aug-2009 + + +--- +216 +--- +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 + +pg 241 + +Verified by MRH on 6Aug2009 + +Entry 46,21(e): No data available at the time. Recommended rate expression is "somewhat + +smaller" than the rate of rxn C3H6+C2H --> C2H2+H2C=CH-*CH2. The rate of this rxn +is assumed to be the rate of the rxn C2H+C2H6 --> C2H2+C2H5. +MRH 31-Aug-2009 + + +--- +217 +--- +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + OH --> CH3C=CH2 + H2O + +pg 235-236 + +Valid T range in reference suggested 700-2500K + +Uncertainty stated in reference was *2.0 + +Verified by MRH on 6Aug2009 + +Entry 46,6(d): No direct measurements of H-atom abstraction rxns. The recommended + +H-atom abstraction rxns are based on "the results of Tully (1988) for the rxn +of OH + C2H4 and the rate constant ratio of OH + primary Hydrogens in ethane by +Tully et al. (1986) to OH + secondary Hydrogens by Droege and Tully (1986)". The +author has also introduced a T^2 dependence in the A-factor. +MRH 31-Aug-2009 + + +--- +218 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + O2 --> C2H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,3. + +Verified by Karma James + +pg. 1209: Discussion on evaluated data + +Recommended data based on report by Walker + +NOTE: Authors note that a lower-lying channel of O2 addition, rearrangement, +and decomposition may exist. +MRH 28-Aug-2009 + + +--- +219 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + CO --> C2H + HCO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,14. + +Verified by Karma James + +pg. 1214: Discussion on evaluated data + +Recommended data based on assumed reverse rate (of 3.3x10^-11 cm3/molecule*s) and equilibrium constant + +NOTE: Data entry in rateLibrary.txt file has been commented out (not by MRH) + +Header of rateLibrary.txt file states a new rxn family was created for special case +of CO acting as Y_rad_birad. MRH does not see this family in database (neither +does the PopulateReactions module predict CO abstracting a Hydrogen atom from C2H2) +MRH 28-Aug-2009 + + +--- +220 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + C2H5 --> C2H + C2H6 C.D.W divided original rate expression by 2 (from A= 2.71E+11), to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,17. + +Verified by Karma James + +pg. 1215: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 + + +--- +221 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + OH --> C2H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,6. + +Verified by Karma James + +pg. 1213: Discussion on evaluated data + +Recommended data is derived from BEBO method calculation + +MRH 28-Aug-2009 + + +--- +222 +--- +[129] Asaba, T.; Fujii, N.; Proc. Int. Symp. Shock Tubes Waves 1971, 8, 1. +Benzene + O2 --> phenyl + HO2 C.D.W divided original rate expression by 6(from A = 6.31E+13), to get rate expression per H atom. + + +--- +223 +--- +[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. +Rate constant is high pressure limit. Benzene + H --> phenyl + H2 + +C.D.W divided original rate expression by 6(from A = 6.02E+08), to get rate expression per H atom. + + +--- +224 +--- +[130] Nicovich, J.M.; Ravishankara, A.R. J. Phys. Chem. 1984, 88, 2534. +Pressure 0.01-0.26 atm Excitation: flash photolysis, analysis: resonance fluorescence. Benzene + H --> phenyl + H2 + +C.D.W divided original rate expression by 6(from A = 3.01E+12), to get rate expression per H atom. + + +--- +225 +--- +[131] Zhang, H.X.; Ahonkhai, S.I. Back, H.M. Can. J. Chem. 1989, 67, 1541. +Pressure 0.30-0.50 atm Excitation: thermal, analysis: GC. Benzene + C2H5 --> phenyl + C2H6 + +C.D.W divided original rate expression by 6(from A = 6.31E+11), to get rate expression per H atom. + + +--- +226 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +Benzene + OH --> phenyl + H2O C.D.W divided original rate expression by 6(from A = 1.63E+08), to get rate expression per H atom. + +pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.595-597: Discussion on evaluated data + +OH+C6H6 --> H2O+C6H5: Authors note that this rxn should be dominant at temperatures + +above 500K. No other comment on where the recommended rate expression comes from +(although MRH believes it is a best-fit to the available data, based on graph). +MRH 31-Aug-2009 + + +--- +227 +--- +[132] Michael, J.V.; Kumaran, S.S.; Su, M.-C. J. Phys. Chem. A. 1999, 103, 5942. +CH2O + O2 --> HCO + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + + +--- +228 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH2O + O --> HCO + OH C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 416 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O Atom Reactions. + +Verified by Karma James + +pg.449-450: Discussion on evaluated data + +O+CH2O --> OH+HCO: "The preferred values are based on the low temperature data which are + +all in good agreement, and on the higher temperature value of Bowman." +MRH 31-Aug-2009 + + +--- +229 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +Rate constant is an upper limit. CH2O + CH2 --> HCO + CH3 + +C.D.W divided original rate expression by 2 (from A= 6.03E+09), to get rate expression per H atom. + +pg 1106, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 26,12. + +Verified by Karma James + +pg. 1267: Discussion on evaluated data + +Recommended data based on triplet methylene's general lack of reactivity in H-atom abstractions + +NOTE: Rate coefficient is an upper limit +MRH 28-Aug-2009 + + +--- +230 +--- +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +CH2O + CH3 --> HCO + CH4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 862 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - CH3 Radical Reactions. + +Verified by Karma James + +pg.989-990: Discussion on evaluated data + +CH3+HCHO --> CH4+HCO: The recommended value is a "best fit to the data of Choudhury et al., + +the reworked data from Anastasi, together with those at lower temperatures from +Refs. 4, 5, and 7." +MRH 31-Aug-2009 + + +--- +231 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + C2H5 --> HCO + C2H6 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,12. + +Verified by Karma James + +pg. 1178: Discussion on evaluated data + +Recommended data is the rate of CH2O+CH3-->HCO+CH4. + +Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are +similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. +MRH 28-Aug-2009 + + +--- +232 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH2O + iso-C3H7 --> HCO + C3H8 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,12. + +Verified by Karma James + +pg. 936: Discussion on evaluated data + +Entry 42,12: No data available at the time. The author recommends a rate coefficient + +expression that is twice that of the rxn i-C3H7+(CH3)2CHCHO, taken from a study +by Kerr, J.A. and Trotman-Dickenson, A.F. (1959). The author states that a correction +was made to the 1959 report, taking the recommended rate of i-C3H7 recombination +(reported by Tsang) into consideration. +MRH 30-Aug-2009 + + +--- +233 +--- +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +CH2O + tert-C4H9 --> HCO + iso-C4H10 C.D.W divided original rate expression by 2 (from A= 3.25E+09), to get rate expression per H atom. + +pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 44,12. + +Verified by Karma James + +pg.35: Discussion on evaluated data + +Entry 44,12: No data available at the time. The author recommends 2x the rate coefficient + +of the rxn tC4H9+tC4H9-CHO=iC4H10+tC4H9-CO (2 vs. 1 aldehydic H-atoms); this value +was reported by Birrell and Trotman-Dickenson. The author also notes that he has +taken into account tC4H9 combination (perhaps meaning he used a geometric mean rule +to derive the final form of the expression?) +MRH 31-Aug-2009 + + +--- +234 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + C2H3 --> HCO + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,12. + +Verified by Karma James + +pg. 1197: Discussion on evaluated data + +Recommended data is the rate of CH2O+CH3-->HCO+CH4. + +Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are +similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. +MRH 28-Aug-2009 + + +--- +235 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + CH3CO --> HCO + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,12. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended data based on "analogous systems" + +MRH 28-Aug-2009 + + +--- +236 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH2O + OH --> HCO + H2O C.D.W divided original rate expression by 2 (from A= 3.43E+09), to get rate expression per H atom. + +pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.575-576: Discussion on evaluated data + +OH+CH2O --> H2O+HCO: The recommended rate coefficient is the value reported by Tsang + +and Hampson. +MRH 31-Aug-2009 + + +--- +237 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + CH3O --> HCO + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1104, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,12. + +Verified by Karma James + +pg. 1245: Discussion on evaluated data + +Recommended data based on review by Gray, based on experiments performed by Hoare and Wellington. + +Authors note that experimental conditions were such that rxn of interest was +in competition with the disproportionation of two CH3O radicals (CH3O+CH3O-->CH3OH+CH2O) +MRH 28-Aug-2009 + + +--- +238 +--- +[133] Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A. 1998, 102, 5196. +CH2O + HO2 --> HCO + H2O2 C.D.W divided original rate expression by 2 (from A= 4.11E+04), to get rate expression per H atom. + + +--- +239 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + O2 --> CH3CO + HO2 + +pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. + +Verified by Karma James + +pg.485: Discussion on evaluated data + +O2+CH3CHO --> HO2+CH3CO: "For this evaluation we prefer the approach of Walker and + +the recommended value is based on the best current deltaH298 value (=163.8 kJ/mol +using deltaHf(CH3CO)=11.0 kJ/mol and deltaHf(HO2)=14.6 kJ/mol) and A=5.0x10^-11 +cm3/molecule/s." +MRH 31-Aug-2009 + + +--- +240 +--- +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3CHO + O --> CH3CO + OH + + +--- +241 +--- +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3CHO + H --> CH3CO + H2 + + +--- +242 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + CH3 --> CH3CO + CH4 + +pg 423 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - CH3 Radical Reactions. + +Verified by Karma James + +pg.671: Discussion on evaluated data + +CH3+CH3CHO --> CH4+CH3CO: "There are no direct studies of the kinetics of this reaction + +and all of the k values are relative to methyl recombination ... The preferred values +are based on a line constructed through the mean of the low temperature data and the +data of Liu and Laidler and Colket et al." +MRH 31-Aug-2009 + + +--- +243 +--- +[135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237. +CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2 + + +--- +244 +--- +[136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300. +CH3CHO + C2H3 --> CH3CO + C2H4 + + +--- +245 +--- +[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. +CH3CHO + OH --> CH3CO + H2O Pressure 0.13-0.97 atm. Rate constant is high pressure limit. + +pg 501, Table 1, k2 = 2.00x10^6 T^1.8 exp(1300/RT) + +Previous modified Arrhenius parameters had E=1.3 kcal/mol; it should be E=-1.3 kcal/mol + +Certified by MRH on 6Aug2009 + + +--- +246 +--- +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3CHO + OH --> CH3CO + H2O + + +--- +247 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + HO2 --> CH3CO + H2O2 + +pg 421 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - HO2 Radical Reactions. + +Verified by Karma James + +pg.614-615: Discussion on evaluated data + +HO2+CH3CHO --> CH3CO+H2O2: "The preferred expression is based on a value of 1.7x10^-14 + +cm3/molecule/s at 1050K from a study performed by Colket et al. and an assumed A +factor of 5.0x10^-12 cm3/molecule/s." +MRH 31-Aug-2009 + + +--- +248 +--- +[137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628. +http://dx.doi.org/10.1021/j100853a066 + +H2O + O2 --> OH + HO2. +C.D.W divided original rate expression by 2, to get rate expression per H atom. + + +--- +249 +--- +[138] Karach, S.P.; Oscherov, V.I. J. Phys. Chem. 1999, 110, 11918. +H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 2.95E+39), to get rate expression per H atom. + + +--- +250 +--- +[139] Harding, L.B.; Wagner, A.F. Symp. Int. Combust. proc. 1989, 22, 983. +H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 1.48E+05), to get rate expression per H atom. + + +--- +251 +--- +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +H2O + H --> OH + H2. C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 418 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - H Atom Reactions. + +NOTE: E0 Rference = 18.4, E0 RMG database = 19.32 + +Verified by Karma James + +pg.504: Discussion on evaluated data + +H+H2O --> OH+H2: "The recommended rate coefficient is based on the spare high temperature + +measurements and rate data of the reverse rxn combined with the equilibrium constant." +MRH agrees with Karma. However, the discrepancy is small and NIST's online database Webbook + +has an E = 19.32 kcal/mol. +MRH 31-Aug-2009 + + +--- +252 +--- +[140] Ma, S.; Liu, R.; Sci. China Ser. S: 1996, 39, 37. +H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 6.39), to get rate expression per H atom. + + +--- +253 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. + +pg 1095, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 16,9. + +Verified by Karma James + +pg. 1163: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 + + +--- +254 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + C2H5 --> OH + C2H6. C.D.W divided original rate expression by 2 (from A= 3.39E+06), to get rate expression per H atom. + +pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,9. + +Verified by Karma James + +pg. 1177: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 + + +--- +255 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + C2H3 --> OH + C2H4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. + +pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,9. + +Verified by Karma James + +pg. 1196: Discussion on evaluated data + +Recommended data based on expression for CH3+H2O=CH4+OH + +MRH 28-Aug-2009 + + +--- +256 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + HCO --> OH + CH2O. C.D.W divided original rate expression by 2 (from A= 2.35E+08), to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,9. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 + + +--- +257 +--- +[141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. +H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. + +pg 1050, Table 4, Section: HO + HOH = HOH + OH(1), Column k_ab_CVT/SCT + +MRH computed modified Arrhenius parameters using least-squares regression: ln(k) = ln(A) + n*ln(T) - (E/R)*(1/T) + +E: Multiplied (E/R) expression by 1.987e-3 + +A: exp(ln(A)), multiplied by 6.02e23 (to convert /molecule to /mol) and divided by 2 (to get rate per H atom) + +Certified by MRH on 7Aug2009 + + +--- +258 +--- +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +H2O + CH3O --> OH + CH3OH C.D.W divided original rate expression by 2 (from A= 9.03E+08), to get rate expression per H atom.; This is Rxn. -R5 from mpaper + +Verified by Greg Magoon: note that this reaction is endothermic; the reverse (R5), appears as #267, below + +--- +259 +--- +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3OH + O --> CH3O + OH + + +--- +260 +--- +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + CH2 --> CH3O + CH3 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 38,25. + +Verified by Karma James + +Data for Rate Expression 38,26 (pg. 493) + +Stated uncertainty factor is 3 + +Verified by MRH on 11Aug2009 + +Entry 38,26 (b): No data available at the time. Author suggests the rate coefficient + +expression for CH3+CH3OH=CH4+CH3O +MRH 30-Aug-2009 + + +--- +261 +--- +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +The calculated rate constants are in good agreement with experiment. CH3OH + CH3 --> CH3O + CH4 (Rxn. R3 from paper) + +Verified by Greg Magoon: I changed upper temperature to 2000 K (was 2500) in line with other reactions from same paper; note that according to the paper, this reaction is very slightly endothermic; the exothermic reverse (-R3) is included above as #177 + +--- +262 +--- +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H5 --> CH3O + C2H6 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,17. + +Verified by Karma James + +pg. 489: Discussion on evaluated data + +Entry 38,17 (b): No data available at the time. Author notes ethyl radicals are known + +to be considerably less reactive than methyl. Author recommends the rate coefficient +expression of CH3+CH3OH=CH4+CH3O, with a slight adjustment (based on the observed +trends in methyl vs. ethyl radical reactivity with hydrocarbons). +MRH 30-Aug-2009 + +//263: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. + + +--- +263 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH3OH + iso-C3H7 --> CH3O + C3H8 + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +Ref[90] was incorrect; rate matches that reported in Ref[91]. + +pg. 944: Discussion on evaluated data + +Entry 42,38 (b) + +No experimental data, at the time + +Recommended rate is based on C2H5+CH3OH=C2H6+CH3O + +Verified by MRH on 10Aug2009 + +MRH 30-Aug-2009 + +//264: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. + + +--- +264 +--- +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +CH3OH + tert-C4H9 --> CH3O + iso-C4H10 + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +Ref[90] was incorrect; rate matches that reported in Ref[92]. + +pg.44: Discussion on evaluated data + +Entry 44,38(b) + +Reference reports reaction as: t-C4H9+CH3OH=t-C4H10+CH3O + +This is a typo: no t-C4H10 molecule exists (should be i-C4H10) +No experimental data, at the time + +Recommended rate is based on reverse rxn and equilibrium constant + +Verified by MRH on 10Aug2009 + + +--- +265 +--- +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H3 --> CH3O + C2H4 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,19. + +Verified by Karma James + +pg. 489: Discussion on evaluated data + +Entry 38,19 (b): No data available at the time. Author recommends the rate coefficient + +expression for CH3+CH3OH=CH4+CH3O. +MRH 30-Aug-2009 + + +--- +266 +--- +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H --> CH3O + C2H2 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,21. + +Verified by Karma James + +pg. 490: Discussion on evaluated data + +Entry 38,21 (b): No data available at the time. Author recommends a rate coefficient + +expression based on measurements of C2H+CH4 and C2H+C2H6 rxns +MRH 30-Aug-2009 + + +--- +267 +--- +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +The calculated rate constants are in good agreement with experiment. CH3OH + OH --> CH3O + H2O (Rxn. R5 from paper) + +Verified by Greg Magoon (cf. reverse, #258, above) + +--- +268 +--- +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3OH + OH --> CH3O + H2O + + +--- +301 +--- +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+*CH2CH2CH2CH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 18.8 19.62 17.57 +Enthalpy: 14.25 14.66 13.70 + +--- +302 +--- +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3*CHCH2CH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 14.64 15.47 14.72 +Enthalpy: 11.05 12.41 10.11 + +--- +303 +--- +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3CH2*CHCH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 15.43 16.37 16.33 +Enthalpy: 13.53 14.02 11.48 + +--- +304 +--- +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3CH2CH2*CHOH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 12.62 13.23 11.74 +Enthalpy: 8.35 8.63 7.17 + +--- +305 +--- +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +--- +306 +--- +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +--- +307 +--- +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +--- +308 +--- +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +--- +309 +--- +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +--- +310 +--- +JDM increased the activation energy for the abstraction of a vinyl-H hydrogen by O2. August 2010. +Using the Evans-Polanyi principle with alpha = 1, the activation energy was increased by delta(vinyl radical - alkyl radical) = 9.6 kcal/mol. +Reaction rate 154 was the basis for this. + +Previously, rates had been calculated by an averaging-of-averages technique, which resulted in the abstraction of vinyl-H's being orders of magnitude faster than the abstraction of alkyl-H's. + +These rates have been calculated based on rates of primary- and secondary-alkyl H-abstractions by O2. +The A-factors have remained the same. + +--- +311 +--- +JDM increased the activation energy for the abstraction of a vinyl-H hydrogen by O2. August 2010. +Using the Evans-Polanyi principle with alpha = 1, the activation energy was increased by delta(vinyl radical - alkyl radical) = 9.6 kcal/mol. +Reaction rate 179 was the basis for this. + +Previously, rates had been calculated by an averaging-of-averages technique, which resulted in the abstraction of vinyl-H's being orders of magnitude faster than the abstraction of alkyl-H's. + +These rates have been calculated based on rates of primary- and secondary-alkyl H-abstractions by O2. +The A-factors have remained the same. + +--- +312 +--- +JDM increased the activation energy for the abstraction of a vinyl-H hydrogen by O2. August 2010. +Using the Evans-Polanyi principle with alpha = 1, the activation energy was increased by delta(vinyl radical - alkyl radical) = 9.6 kcal/mol. +Reaction rate 155 was the basis for this. + +Previously, rates had been calculated by an averaging-of-averages technique, which resulted in the abstraction of vinyl-H's being orders of magnitude faster than the abstraction of alkyl-H's. + +These rates have been calculated based on rates of primary- and secondary-alkyl H-abstractions by O2. +The A-factors have remained the same. + +--- +313 +--- +JDM increased the activation energy for the abstraction of a vinyl-H hydrogen by O2. August 2010. +Using the Evans-Polanyi principle with alpha = 1, the activation energy was increased by delta(vinyl radical - alkyl radical) = 9.6 kcal/mol. +Reaction rate 188 was the basis for this. + +Previously, rates had been calculated by an averaging-of-averages technique, which resulted in the abstraction of vinyl-H's being orders of magnitude faster than the abstraction of alkyl-H's. + +These rates have been calculated based on rates of primary- and secondary-alkyl H-abstractions by O2. +The A-factors have remained the same. + +--- +500 +--- +MRH CBS-QB3 calculations w/o HR corrections +CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 + +Geometries and energies of reactants, products, and TS were computed using the CBS-QB3 methodology; frequencies +were calculated at B3LYP/CBSB7. Arrhenius expression was computed using CanTherm; an asymmetric Eckart tunneling +correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomergy et al.; J. Chem. Phys. +110 (1999) 2822-2827). The Arrhenius fit was based on k(T) at T=600, 800, 1000, 1200, 1400, 1600, 1800, and 2000K. +The external symmetry number for CH2O and iso-butene was 2; the external symmetry for all others was 1. The +electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2. +The computed pre-exponential factor was divided by 2 (symmetry of CH2O), from 6.13e-02 to 3.065e-02. + +There are no rate coefficients for this reaction in the literature (based on MRH's limited search). + Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of + CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. + This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. + + The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. + This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. + +--- +501 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +---- +1002 +---- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 1.51e-03 * (T/K)^4.2 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + iso-C3H7 = C3H8 + tert-C4H9. The new rate coefficient expression is +in good agreement with this expression (within a factor of 3.5 over the valid temperature range). + +--- +502 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + +--- +503 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +504 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +505 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +506 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +507 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1991]_ recommends k(T) = 2.23e+00 * (T/K)^3.5 * exp(-6.64 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C3H6 + iso-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is +in good agreement with this expression (within 10% over most of the valid temperature range). + +--- +508 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1991]_ recommends k(T) = 3.01e-05 * (T/K)^4.9 * exp(-7.95 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C3H6 + tert-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is faster +by as much as 10x over of the valid temperature range. + +--- +509 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +510 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +511 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 2.894e-01 * (T/K)^3.7 * exp(-9.78 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C2H6 + iso-C4H9 = iso-C4H10 + C2H5. The new rate coefficient expression is faster +by 10-100x over of the valid temperature range. + +--- +512 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 5.41e-01 * (T/K)^3.46 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + C2H5 = C2H6 + tert-C4H9. The new rate coefficient expression is +in good agreement with this expression (within a factor of 1.6 over the valid temperature range). + +--- +513 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + +--- +514 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +515 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H3/c1-2/h1H,2H2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H4/c1-2/h1-2H2 (external symmetry number = 4, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 9.04e-01 * (T/K)^3.46 * exp(-2.60 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + C2H3 = C2H4 + tert-C4H9. The new rate coefficient is faster by 4-10x +over the valid temperature range. + +--- +516 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +517 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +518 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +519 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +520 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) + +--- +521 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/H (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7O/c1-4(2)3-5/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/H2/h1H (external symmetry number = 2, spin multiplicity = 1) + +--- +522 +--- +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h2-4H,1H3/ (external symmetry number = 1, spin multiplicity = 1) + +--- +523 +--- +ROH + .OO. --> HOO. + RO. + +This rate coefficient is an estimate from W.H. Green (personal communication). The pre-exponential factor has been + divided by 2 (from 1e11 to 5e10), to account for the symmetry of .OO. The temperature range is estimated as 300-2000 K + and the rank is assigned 1, so that this rate coefficient estimate will be used in all instances. +This is simply an estimate; JDM and/or MRH will refine this value in the near future. +See also rate 532 for X_H + .OO. --> HOO. + X. + +--- +524 +--- +This rate rules matches C=C-CH3 + HO-O* <=> C=C-CH2* + H2O2 + +Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 525) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +--- +525 +--- +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + +--- +526 +--- +This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O* + +Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 527) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +--- +527 +--- +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + +--- +528 +--- +This rate rules matches Cs-CH2-C=C + HO-O* <=> Cs-CH*-C=C + H2O2 + +Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 529) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + + +--- +529 +--- +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to get per-H value. +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + +--- +530 +--- +This rate rules matches C-HC=CH* + H2O2 <=> C-HC=CH2 + HO=O* + +Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 531) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +--- +531 +--- +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + +--- +532 +--- +X_H + .OO. --> HOO. + X. + +I have taken the estimated rate from 523, which assumes A=1e11 with Ea=enthothermicity, +and assigned it to the top level X_H node so that whenever .OO. is abstracting from +something without a proper rate, this value is used instead of the lengthy average. +See notes to 523 for further details. + +--- +533 +--- + +For CH4 + C2 = CH3 + C2H + +J. Phys. Chem. A 2010, 114, 4580-4585 +http://dx.doi.org/10.1021/jp1012494 + +Rate Constants and Kinetic Isotope Effects on the Reaction of C2($X^1\Sigma_g^+$) with CH4 and CD4. +Akira Matsugi, Kohsuke Suma, and Akira Miyoshi + +It was measured at pretty low temperatures (294-376), but also calculated ab initio. The calculated +rates are plotted but the expression is not reported. + + k = (10.0 +- 2.1)E-11 exp[-(4.4+-0.5 kJ mol)/RT] cm3 molecule-1 s-1 +which gives + A = 6e13+-1.3e13 cm3/mole/s + n = 0 + Ea = 1.05+-0.12 kcal/mol +The degeneracy of this reaction is 8 though, so per-site A is: + A = 7.5e12+-1.6e12 + +(See also doi:10.1063/1.3480395 for reactions of C2, but that may be the wrong electronic state.) + +--- +534 +--- + +Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* +Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 6.99e-2 (T/1K)^3.75 exp(-10.89 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be ~10^3 times faster +than calculations of MHS. + +--- +535 +--- + +Rxn family nodes: H2O2 + O_rad/OneDe + +The rate coefficient for this node was taken from node 534 (H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3) +by analogy: HOOH + *O-C=R. Discussed with MRH. + +--- +536 +--- + +Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* +Rxn family nodes: H2O2 + OOCH3 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 1.84e-1 (T/1K)^3.96 exp(-6.63 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be 1-3 orders of magnitude faster +than calculations of MHS. + +--- +537 +--- + +Rxn family nodes: H2O2 + O_rad/NonDeO + +The rate coefficient for this node was taken from node 536 (H2O2 + OOCH3) +by analogy: HOOH + *O-O-R. Discussed with MRH. + +--- +538 +--- +MRH CBS-QB3 calculations w/1d hindered rotor corrections +Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 + +This reaction was of interest to MRH/MHS because the butanol model was sensitive to its kinetics +(in particular, the C4H8-1 predicted concentration for 10-atm JSR simulations between 800-1000 K). +The original mechanism had an estimate that was much faster than these new calculations (the RMG old +k(T) was 50-100x faster than these calculations between 800-1000 K). + +MRH computed these kinetics using the CBS-QB3 method. Hindered rotor corrections were accounted for in all species: + CH3CH2CH=CH2: -CH3 and -CH2CH3 rotor + OOCH3: -CH3 rotor + TS: -CH3 and -CH=CH2 rotor of react1, -CH3 and -OCH3 of react2, and -OOCH3 between react1 and react2 + HOOCH3: -CH3 and -OCH3 rotor + CH3CHCH=CH2: -CH3 and -CH=CH2 rotor +External symmetry number of all speces was 1. k(T) was computed from 600 - 2000 K, in 200 K intervals. An +asymmetric Eckart tunneling correction was used. + +The computed k(T) was 1.482e-02 * (T/1K)^4.313 * exp(-8.016 kcal/mol / RT) cm3 mol-1 s-1. +MRH divided the pre-exponential by 2 to account for the reaction path degeneracy. + +NOTE: Running PopulateReactions before and after this number produced results that differed by less than a factor +of three. New numbers in the RMG database thus lead to an improvement in the RMG estimate (RMG works!). Also, +this computed rate coefficient is a factor of 10 faster than Tsang's recommendation for C3H6 + OOCH3 = HOOCH3 + allyl; +his stated uncertainty is a factor of ten. However, one would expect abstraction from the secondary carbon of +1-butane to be faster than the primary carbon of propene, because the C-H bond strength should be weaker. So, +this calculation is in reasonable agreement with the literature. + +--- +539 +--- +MHS CBS-QB3 calculations w/1d hindered rotor corrections +Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 3.51e-2 (T/1K)^4.22 exp(-9.86 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be ~2 orders of magnitude faster +than calculations of MHS. + +--- +540 +--- +MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) +Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. With the difference that the k(T) was calculated from 600 to 2000 K, in 200 K increments. + +MHS computed the fitted Arrhenius expression to be: k(T) = 1.91e-4 (T/1K)^4.25 exp(-0.81 kcal mol-1 / RT) cm3 mol-1 s-1. +The uncertainty in the E0 was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +---------- +References +---------- +.. [MRHCBSQB3RRHO] M.R. Harper (mrharper_at_mit_dot_edu or michael.harper.jr_at_gmail_dot_com) +The geometries of all reactants, products, and the transition state were optimized using the CBS-QB3 calculations. The zero-point +energy is that computed by the CBS-QB3 calculations. The frequencies were computed with B3LYP/CBSB7. +In computing k(T), an asymmetric tunneling correction was employed, the calculated frequencies were scaled by 0.99, and the +temperatures used were: 300, 331, 370, 419, 482, 568, 692, 885, 1227, 2000 (evenly spaced on inverse temperature scale). + +.. [Tsang1990] W. Tsang; "Chemical kinetic database for combustion chemistry. Part IV. Isobutane" J. Phys. Chem. Ref. Data 19 (1990) 1-68 + +.. [Tsang1991] W. Tsang; "Chemical kinetic database for combustion chemistry. Part V. Propene" J. Phys. Chem. Ref. Data 20 (1991) 221-273 diff --git a/output/RMG_database/kinetics_groups/H_Abstraction/dictionary.txt b/output/RMG_database/kinetics_groups/H_Abstraction/dictionary.txt index c3625f4895..221ee080de 100755 --- a/output/RMG_database/kinetics_groups/H_Abstraction/dictionary.txt +++ b/output/RMG_database/kinetics_groups/H_Abstraction/dictionary.txt @@ -1,1109 +1,2638 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// H_Abstraction dictionary -// -//////////////////////////////////////////////////////////////////////////////// +// dictionary for f01: HAbstraction reaction +// original from dictionary.txt, CDW 10/20/2002 +// SR and JS correct errors and add more nodes, Nov., 20, 2002 +// get rid of dots following the ID, add index to the central nodes, JS, Jan., 03, 2003 +// S.R., C.D.W (1/21/03) add biradicals +// JS, remove CO_birad to form a new family later: CO + RH -> HCO + R. Aug, 26, 2003 -H2 -1 *1 H 0 {2,S} -2 *2 H 0 {1,S} - -Ct_H -1 *1 C 0 {2,T} {3,S} -2 C 0 {1,T} -3 *2 H 0 {1,S} - -O_H -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 R 0 {1,S} -O_pri -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} +X_H_or_Xrad_H +Union {X_H, Xrad_H} -O_sec -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 R!H 0 {1,S} +Xrad_H +1 *1 R 1 {2,S} +2 *2 H 0 {1,S} -O/H/NonDeC -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} - -O/H/NonDeO -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 O 0 {1,S} - -H2O2 -1 *1 O 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 *2 H 0 {1,S} -4 H 0 {2,S} - -O/H/OneDe -1 *1 O 0 {2,S} {3,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +X_H +1 *1 R 0 {2,S} +2 *2 H 0 {1,S} -Orad_O_H -1 *1 O 0 {2,S} {3,S} +H2 +1 *1 H 0 {2,S} 2 *2 H 0 {1,S} -3 O 1 {1,S} - -Cd_H -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 R 0 {1,S} - -Cd_pri -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} - -Cd_sec -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 R!H 0 {1,S} - -Cd/H/NonDeC -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 Cs 0 {1,S} - -Cd/H/NonDeO -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 O 0 {1,S} - -Cd/H/OneDe -1 *1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 *2 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} - -Cb_H -1 *1 Cb 0 {2,B} {3,B} {4,S} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -4 *2 H 0 {1,S} - -CO_H -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 R 0 {1,S} - -CO_pri -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 H 0 {1,S} - -CO_sec -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 R!H 0 {1,S} - -CO/H/NonDe -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cs,O} 0 {1,S} - -CO/H/OneDe -1 *1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 *2 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} Cs_H -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} -5 R 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} +5 R 0 {1,S} C_methane -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} C_pri -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 R!H 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {R!H} 0 {1,S} C/H3/Cs -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {1,S} - -InChI=1/C2H6/c1-2/h1-2H3 -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} {7,S} {8,S} -3 *2 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {2,S} - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/gamma -1 *1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 *2 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {1,S} + +C/H3/Cs\H3 +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 H 0 {2,S} + +C/H3/Cs\1NonDe +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 {Cs,O,S} 0 {2,S} +7 H 0 {2,S} +8 H 0 {2,S} + +C/H3/Cs\H2\Cs +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} +7 H 0 {2,S} +8 H 0 {2,S} + +C/H3/Cs\H2\Cs|O +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} {9,S} +7 H 0 {2,S} +8 H 0 {2,S} +9 O 0 {6,S} + +C/H3/Cs\H\Cs\Cs|O +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} {9,S} +7 Cs 0 {2,S} +8 H 0 {2,S} +9 O 0 {6,S} + +C/H3/Cs\H2\O +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 O 0 {2,S} +7 H 0 {2,S} +8 H 0 {2,S} + +C/H3/Cs\2NonDe +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 {Cs,O,S} 0 {2,S} +7 {Cs,O,S} 0 {2,S} +8 H 0 {2,S} + +C/H3/Cs\H\Cs\O +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} {7,S} {8,S} +3 *2 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 Cs 0 {2,S} +7 O 0 {2,S} +8 H 0 {2,S} + + +C/H3/OneDe +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {1,S} C/H3/Cd -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cd 0 {1,S} - -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 -1 *1 C 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 {1,S} {3,D} {7,S} -3 C 0 {2,D} {8,S} {9,S} -4 *2 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} - -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *1 C 0 {2,S} {7,S} {8,S} {9,S} -4 C 0 {2,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} - -InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ -1 *1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 C 0 {3,S} {10,S} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {4,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 C 0 {5,D} + +C/H3/Cd\H_Cd\H2 +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} + +C/H3/Cd\H_Cd\H\Cs +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 H 0 {5,S} +8 Cs 0 {6,S} +9 H 0 {6,S} + +C/H3/Cd\Cs_Cd\H2 +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} {7,S} +6 C 0 {5,D} {8,S} {9,S} +7 Cs 0 {5,S} +8 H 0 {6,S} +9 H 0 {6,S} + +C/H3/Cs_H3 +1 *1 C 0 {2,S} {4,S} {5,S} {6,S} +2 C 0 {1,S} {3,D} {7,S} +3 C 0 {2,D} {8,S} {9,S} +4 *2 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {2,S} +8 H 0 {3,S} +9 H 0 {3,S} C/H3/Ct -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Ct 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {1,S} C/H3/Cb -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cb 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {1,S} + +//Added by AJ (Jan 25, 2011) + +C/H/Cb +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 Cb 0 {1,S} + +C/H2/Cb +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} +5 Cb 0 {1,S} + +// End of additions C/H3/CO -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 CO 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 CO 0 {1,S} + +C/H3/CS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} C/H3/O -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 O 0 {1,S} + +C/H3/S +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 S 0 {1,S} C_sec -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {1,S} C/H2/NonDeC -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -InChI=1/C3H8/c1-3-2/h3H2,1-2H3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 *1 C 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 *2 H 0 {2,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {3,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} + +C/H2/Cs\H3/Cs\H3 +1 C 0 {2,S} {4,S} {5,S} {6,S} +2 *1 C 0 {1,S} {3,S} {7,S} {8,S} +3 C 0 {2,S} {9,S} {10,S} {11,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 *2 H 0 {2,S} +8 H 0 {2,S} +9 H 0 {3,S} +10 H 0 {3,S} +11 H 0 {3,S} + +C/H2/Cs/Cs\O +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 O 0 {5,S} + +C/H2/Cs/Cs\Cs|O +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 O 0 {6,S} + +C/H2/NonDeC_5ring +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} + +C/H2/NonDeC_5ring_fused6_1 +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} {9,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {8,S} {7,S} + +C/H2/NonDeC_5ring_fused6_2 +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {8,S} {5,S} + +C/H2/NonDeC_5ring_alpha6ring +1 *1 C 0 {2,S} {3,S} {4,S} {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {11,S} +7 Cs 0 {5,S} {6,S} +8 C 0 {4,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {10,S} {6,S} + +C/H2/NonDeC_5ring_beta6ring +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} {11,S} +8 C 0 {6,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {11,S} +11 C 0 {10,S} {7,S} C/H2/NonDeO -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 {Cs,O,S} 0 {1,S} C/H2/CsO -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 Cs 0 {1,S} - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *1 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 Cs 0 {1,S} + +C/H2/Cs\Cs2/O +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 *1 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} 10 *2 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} C/H2/O2 -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} -5 O 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} +5 O 0 {1,S} + +C/H2/NonDeS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 {Cs,O,S} 0 {1,S} + +C/H2/CsS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} + +C/H2/S2 +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} +5 S 0 {1,S} C/H2/OneDe -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 {Cs,O,S} 0 {1,S} C/H2/OneDeC -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 Cs 0 {1,S} - -InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3/beta -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *1 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 *2 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} - -InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *1 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 C 0 {3,D} {11,S} {12,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 *2 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {4,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 Cs 0 {1,S} + +C/H2/CdCs +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 C 0 {4,D} + +C/H2/CtCs +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} + +C/H2/CbCs +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} + +C/H2/Cd\H_Cd\H2/Cs\H3 +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *1 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,D} {10,S} +4 C 0 {3,D} {11,S} {12,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 *2 H 0 {2,S} +9 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {4,S} +12 H 0 {4,S} + +C/H2/CO\H/Cs\H3 +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *1 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,D} {10,S} +4 O 0 {3,D} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 *2 H 0 {2,S} +9 H 0 {2,S} +10 H 0 {3,S} + + +C/H2/COCs +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} +5 Cs 0 {1,S} + +C/H2/CSCs +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} C/H2/OneDeO -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 O 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 O 0 {1,S} + +C/H2/OneDeS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 S 0 {1,S} + +C/H2/CdS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 S 0 {1,S} +6 C 0 {4,D} + +C/H2/CtS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 S 0 {1,S} C/H2/TwoDe -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 H 0 {1,S} -4 {Cd,Ct,CO,Cb} 0 {1,S} -5 {Cd,Ct,CO,Cb} 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 {Cd,Ct,CO,Cb} 0 {1,S} +5 {Cd,Ct,CO,Cb} 0 {1,S} + +C/H2/CdCd +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} + +C/H2/CdCt +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Ct 0 {1,S} +6 C 0 {4,D} + +C/H2/CdCb +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cb 0 {1,S} +6 C 0 {4,D} + +C/H2/CdCO +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 CO 0 {1,S} +6 C 0 {4,D} + +C/H2/CdCS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 C 0 {4,D} +7 S 0 {5,D} + +C/H2/CtCt +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {1,S} + +C/H2/CtCb +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 Cb 0 {1,S} + +C/H2/CtCO +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 CO 0 {1,S} + +C/H2/CtCS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} + +C/H2/CbCb +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 Cb 0 {1,S} + +C/H2/CbCO +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 CO 0 {1,S} + +C/H2/CbCS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} + +C/H2/COCO +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} +5 CO 0 {1,S} + +C/H2/COCS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} + +C/H2/CSCS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {6,D} +5 C 0 {1,S} {7,D} +6 S 0 {4,D} +7 S 0 {5,D} C_ter -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} +5 {R!H} 0 {1,S} + +C/H/Cs2/Cs\O +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *1 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 O 0 {3,S} {12,S} +5 C 0 {2,S} {13,S} {14,S} {15,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 *2 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {5,S} +14 H 0 {5,S} +15 H 0 {5,S} C/H/NonDeC -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {1,S} C/H/Cs3 -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 O 0 {3,S} {12,S} -5 C 0 {2,S} {13,S} {14,S} {15,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 *2 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {5,S} -14 H 0 {5,S} -15 H 0 {5,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} + +C/H/Cs2/CsOs +1 *1 C 0 {2,S}, {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} {6,S} +6 Os 0 {5,S} + + +C/H/Cs3_5ring +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {6,S} {4,S} + +C/H/Cs3_5ring_adj5 +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} {9,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {6,S} {4,S} +8 Cs 0 {9,S} {5,S} +9 Cs 0 {8,S} {4,S} + +C/H/Cs3_5ring_fused6 +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {3,S} {7,S} +7 Cs 0 {6,S} {4,S} {8,S} +8 Cs 0 {7,S} {5,S} + +C/H/NDMustOS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 S 0 {1,S} +5 {Cs,O,S} 0 {1,S} C/H/NDMustO -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} +5 {Cs,O} 0 {1,S} + +C/H/CsOS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} + +C/H/Cs2O +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} + +C/H/CsO2 +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} +5 Cs 0 {1,S} + +C/H/O3 +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} +5 O 0 {1,S} + +C/H/NDMustS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 {Cs,S} 0 {1,S} +5 {Cs,S} 0 {1,S} + +C/H/Cs2S +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} + +C/H/CsS2 +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} + +C/H/S3 +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} +5 S 0 {1,S} C/H/OneDe -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {1,S} +5 {Cs,O,S} 0 {1,S} C/H/Cs2 -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *1 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 O 0 {3,D} -5 C 0 {2,S} {11,S} {12,S} {13,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 *2 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {5,S} -12 H 0 {5,S} -13 H 0 {5,S} - -C/H/ODMustO -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} + +C/H/Cs2Cd +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} + +C/H/Cs2Ct +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} + +C/H/Cs2Cb +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} + +C/H/Cs2CO +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} + +C/H/Cs2CS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 Cs 0 {1,S} +6 S 0 {3,D} + +C/H/CsO +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} +5 Cs 0 {1,S} + +C/H/CsS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} + +C/H/CdCsS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 S 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} + +C/H/CtCsS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} +5 Cs 0 {1,S} + +C/H/OO +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} +5 O 0 {1,S} + +C/H/OS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} +5 S 0 {1,S} + +C/H/SS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 S 0 {1,S} +5 S 0 {1,S} C/H/TwoDe -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cs,O,S} 0 {1,S} C/H/Cs -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Cs 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Cs 0 {1,S} + +C/H/CdCd +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 C 0 {4,D} + + +C/H/CdCt +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Ct 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} + +C/H/CdCb +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} + +C/H/CdCO +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 CO 0 {1,S} +5 Cs 0 {1,S} +6 C 0 {3,D} + +C/H/CdCS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 C 0 {3,D} +7 S 0 {4,D} + +C/H/CtCt +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {1,S} + +C/H/CtCb +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} + +C/H/CtCO +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 CO 0 {1,S} +5 Cs 0 {1,S} + +C/H/CtCS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} + +C/H/CbCb +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 Cs 0 {1,S} + +C/H/CbCO +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 CO 0 {1,S} +5 Cs 0 {1,S} + +C/H/CbCS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} + +C/H/COCO +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 Cs 0 {1,S} + +C/H/COCS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 CO 0 {1,S} +4 C 0 {1,S} {6,D} +5 Cs 0 {1,S} +6 S 0 {4,D} + +C/H/CSCS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {6,D} +4 C 0 {1,S} {7,D} +5 Cs 0 {1,S} +6 S 0 {3,D} +7 S 0 {4,D} C/H/TDMustO -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 O 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 O 0 {1,S} + +C/H/TDMustS +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 S 0 {1,S} C/H/ThreeDe -1 *1 C 0 {2,S} {3,S} {4,S} {5,S} -2 *2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 0 {2,S} {3,S}, {4,S}, {5,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {1,S} -Y_1centerbirad -1 *3 {Cs,Cd,O} 2T +Cd_H +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 R 0 {1,S} -O_atom_triplet -1 *3 O 2T +Cd_pri +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} -CH2_triplet -1 *3 C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +Cd_sec +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 {R!H} 0 {1,S} -Y_rad -1 *3 R 1 +Cd/H/NonDeC +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} -H_rad -1 *3 H 1 +Cd/H/NonDeO +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 O 0 {1,S} -Y_2centeradjbirad -1 *3 {Ct,Os} 1 {2,{S,T}} -2 {Ct,Os} 1 {1,{S,T}} +Cd/H/NonDeS +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} -O2b -1 *3 O 1 {2,S} -2 O 1 {1,S} +Cd/H/OneDe +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +Cd/H/Cd +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} + +Cd/H/Ct +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} + +Cd/H/Cb +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 Cb 0 {1,S} + +Cd/H/CO +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 CO 0 {1,S} + +Cd/H/CS +1 *1 C 0 {2,D} {3,S}, {4,S} +2 C 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} -C2b -1 *3 C 1 {2,T} -2 C 1 {1,T} +Ct_H +1 *1 C 0 {2,T} {3,S} +2 C 0 {1,T} +3 *2 H 0 {1,S} -Ct_rad -1 *3 C 1 {2,T} -2 C 0 {1,T} +Cb_H +1 *1 Cb 0 {2,B} {3,B}, {4,S} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} +4 *2 H 0 {1,S} -O_rad -1 *3 O 1 {2,S} -2 R 0 {1,S} +CO_H +1 *1 C 0 {2,D} {3,S}, {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 R 0 {1,S} -O_pri_rad -1 *3 O 1 {2,S} -2 H 0 {1,S} +CO_pri +1 *1 C 0 {2,D} {3,S}, {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} -O_sec_rad -1 *3 O 1 {2,S} -2 R!H 0 {1,S} +CO_sec +1 *1 C 0 {2,D} {3,S}, {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {R!H} 0 {1,S} -O_rad/NonDeC -1 *3 O 1 {2,S} -2 Cs 0 {1,S} - -InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 *3 O 1 {3,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +CO/H/NonDe +1 *1 C 0 {2,D} {3,S}, {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cs,O,S} 0 {1,S} + +CO/H/Cs +1 *1 C 0 {2,D} {3,S}, {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} + +CO/H/Cs\Cs|Cs +1 *1 C 0 {2,D} {3,S}, {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} -O_rad/NonDeO -1 *3 O 1 {2,S} -2 O 0 {1,S} +CO/H/OneDe +1 *1 C 0 {2,D} {3,S}, {4,S} +2 O 0 {1,D} +3 *2 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CS_H +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 R 0 {1,S} + +CS_pri +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 H 0 {1,S} + +CS_sec +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 {R!H} 0 {1,S} + +CS/H/NonDeC +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cs 0 {1,S} + +CS/H/NonDeO +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 O 0 {1,S} + +CS/H/NonDeS +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 S 0 {1,S} + +CS/H/OneDe +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CS/H/Cd +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} + +CS/H/Ct +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Ct 0 {1,S} + +CS/H/Cb +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 Cb 0 {1,S} + +CS/H/CO +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 CO 0 {1,S} + +CS/H/CS +1 *1 C 0 {2,D} {3,S}, {4,S} +2 S 0 {1,D} +3 *2 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} -OOCH3 -1 *3 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} +O_H +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 R 0 {1,S} -O_rad/OneDe -1 *3 O 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} - -InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} {5,S} -5 *3 O 1 {4,S} - -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/o -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,D} {8,S} -3 C 0 {2,D} {4,S} {9,S} -4 *3 O 1 {3,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +O_pri +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} -Cd_rad -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R 0 {1,S} +O_sec +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {R!H} 0 {1,S} -Cd_pri_rad -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} - -InChI=1/C2H3/c1-2/h1H,2H2 -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} - -InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,D} {10,S} -4 *3 C 1 {3,D} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} +O/H/NonDeC +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} -Cd_sec_rad -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R!H 0 {1,S} +O/H/NonDeO +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 O 0 {1,S} -Cd_rad/NonDeC -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 Cs 0 {1,S} - -InChI=1/C3H5/c1-3-2/h1H2,2H3 -1 C 0 {2,D} {4,S} {5,S} -2 *3 C 1 {1,D} {3,S} -3 C 0 {2,S} {6,S} {7,S} {8,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} - -InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} {8,S} -4 C 0 {3,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +H2O2 +1 *1 O 0 {2,S} {3,S} +2 O 0 {1,S} {4,S} +3 *2 H 0 {1,S} +4 H 0 {2,S} -Cd_rad/NonDeO -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 O 0 {1,S} +O/H/OneDe +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} -Cd_rad/OneDe -1 *3 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} +Orad_O_H +1 *1 O 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 O 1 {1,S} + +S_H +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 R 0 {1,S} + +S_pri +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} + +S_sec +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {R!H} 0 {1,S} + +S/H/NonDeC +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} + +S/H/NonDeS +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 S 0 {1,S} + +S/H/OneDe +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +S/H/Cd +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} + +S/H/Ct +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} + +S/H/Cb +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} + +S/H/CO +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 CO 0 {1,S} + +S/H/CS +1 *1 S 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} + +Srad_H +1 *1 S 1 {2,S} +2 *2 H 0 {1,S} -Cb_rad -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} -CO_rad -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R 0 {1,S} -CO_pri_rad -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +Y_rad_birad +Union {Y_2centeradjbirad, Y_1centerbirad, Y_rad} -CO_sec_rad -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H 0 {1,S} +Y_2centeradjbirad +1 *3 {Ct,Os,Ss} 1 {2,{S,T}} +2 {Ct,Os,Ss} 1 {1,{S,T}} -CO_rad/NonDe -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O} 0 {1,S} +O2b +1 *3 O 1 {2,S} +2 O 1 {1,S} -CO_rad/OneDe -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} +C2b +1 *3 C 1 {2,T} +2 C 1 {1,T} + +Y_1centerbirad +1 *3 {Cs,Cd,O,S} 2T + +//CO_birad +//1 *3 C 2T {2,D} +//2 O 0 {1,D} + +O_atom_triplet +1 *3 O 2T + +CH2_triplet +1 *3 C 2T {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} + +Y_rad +1 *3 R 1 + +H_rad +1 *3 H 1 Cs_rad -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} C_methyl -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} C_pri_rad -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} C_rad/H2/Cs -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} - -InChI=1/C2H5/c1-2/h1H2,2H3 -1 *3 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} - -InChI=1/C4H9O/c1-2-3-4-5/h5H,1-4H2 -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {8,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} - -InChI=1/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3 -1 C 0 {3,S} {6,S} {7,S} {8,S} -2 *3 C 1 {4,S} {9,S} {10,S} -3 C 0 {1,S} {4,S} {11,S} {12,S} -4 C 0 {2,S} {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} - -InChI=1/C4H9O/c1-3-4(2)5/h4-5H,1,3H2,2H3 -1 *3 C 1 {3,S} {6,S} {7,S} -2 C 0 {4,S} {8,S} {9,S} {10,S} -3 C 0 {1,S} {4,S} {11,S} {12,S} -4 C 0 {2,S} {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} - -InChI=1/C4H9O/c1-4(2,3)5/h5H,1H2,2-3H3 -1 *3 C 1 {4,S} {6,S} {7,S} -2 C 0 {4,S} {8,S} {9,S} {10,S} -3 C 0 {4,S} {11,S} {12,S} {13,S} -4 C 0 {1,S} {2,S} {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} - -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 -1 *3 C 1 {2,S} {6,S} {7,S} -2 C 0 {1,S} {3,S} {5,S} {8,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} + +C_rad/H2/Cs\H3 +1 *3 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {2,S} + +C_rad/H2/Cs\Cs2\O +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 O 0 {2,S} +5 C 0 {2,S} +6 H 0 {1,S} +7 H 0 {1,S} + +C_rad/H2/Cs\H\Cs\Cs|O +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {5,S} {8,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} + +C_rad/H2/Cs\H\Cs|Cs\O +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {4,S} {8,S} +3 C 0 {2,S} {5,S} +4 O 0 {2,S} +5 C 0 {3,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} + +C_rad/H2/Cs\H2\Cs|Cs|O +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 0 {3,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} + +C_rad/H2/Cs\H2\Cs|Cs#O +1 *3 C 1 {2,S} {6,S} {7,S} +2 C 0 {1,S} {3,S} {8,S} {9,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {2,S} C_rad/H2/Cd -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} - -InChI=1/C3H5/c1-3-2/h3H,1-2H2 -1 *3 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} -4 H 0 {1,S} -5 H 0 {1,S} - -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 -1 C 0 {2,D} {5,S} {6,S} -2 C 0 {1,D} {3,S} {4,S} -3 *3 C 1 {2,S} {7,S} {8,S} -4 C 0 {2,S} {9,S} {10,S} {11,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} + +C_rad/H2/Cd\H_Cd\H2 +1 *3 C 1 {2,S} {4,S} {5,S} +2 C 0 {1,S} {3,D} {6,S} +3 C 0 {2,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {2,S} + +C_rad/H2/Cd\Cs_Cd\H2 +1 C 0 {2,D} {5,S} {6,S} +2 C 0 {1,D} {3,S} {4,S} +3 *3 C 1 {2,S} {7,S} {8,S} +4 C 0 {2,S} {9,S} {10,S} {11,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {4,S} +10 H 0 {4,S} +11 H 0 {4,S} C_rad/H2/Ct -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} C_rad/H2/Cb -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} C_rad/H2/CO -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} C_rad/H2/O -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} + +C_rad/H2/S +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 S 0 {1,S} C_sec_rad -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} C_rad/H/NonDeC -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -InChI=1/C3H7/c1-3-2/h3H,1-2H3 -1 C 0 {2,S} {4,S} {5,S} {6,S} -2 *3 C 1 {1,S} {3,S} {7,S} -3 C 0 {2,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 H 0 {3,S} - -InChI=1/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {9,S} -3 C 0 {2,S} {4,S} {10,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} - -InChI=1/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 *3 C 1 {2,S} {4,S} {11,S} -4 C 0 {3,S} {5,S} {12,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {4,S} -13 H 0 {4,S} -14 H 0 {5,S} - -InChI=1/C4H9O/c1-3-4(2)5/h3-5H,1-2H3 -1 C 0 {3,S} {6,S} {7,S} {8,S} -2 C 0 {4,S} {9,S} {10,S} {11,S} -3 *3 C 1 {1,S} {4,S} {12,S} -4 C 0 {2,S} {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C_rad/H/Cs\H3/Cs\H3 +1 C 0 {2,S} {4,S} {5,S} {6,S} +2 *3 C 1 {1,S} {3,S} {7,S} +3 C 0 {2,S} {8,S} {9,S} {10,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {2,S} +8 H 0 {3,S} +9 H 0 {3,S} +10 H 0 {3,S} + +C_rad/H/Cs\H2\Cs/Cs\H2\O +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {9,S} {10,S} +3 *3 C 1 {2,S} {4,S} {11,S} +4 C 0 {3,S} {5,S} {12,S} {13,S} +5 O 0 {4,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {2,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {4,S} +14 H 0 {5,S} + +C_rad/H/Cs\H\Cs\O/Cs +1 C 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 {4,S} {9,S} {10,S} {11,S} +3 *3 C 1 {1,S} {4,S} {12,S} +4 C 0 {2,S} {3,S} {5,S} {13,S} +5 O 0 {4,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {2,S} +11 H 0 {2,S} +12 H 0 {3,S} +13 H 0 {4,S} +14 H 0 {5,S} + +C_rad/H/Cs\H2\Cs|O/Cs +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 *3 C 1 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 C 0 {3,S} {5,S} {12,S} {13,S} +5 O 0 {4,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {4,S} +13 H 0 {4,S} +14 H 0 {5,S} + +C_rad/H/NonDeC_5ring_fused6_1 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} {8,S} +7 Cs 0 {3,S} {8,S} +8 Cs 0 {7,S} {6,S} + +C_rad/H/NonDeC_5ring_fused6_2 +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} {8,S} +5 Cs 0 {3,S} {6,S} +6 Cs 0 {4,S} {5,S} +7 Cs 0 {3,S} {8,S} +8 Cs 0 {7,S} {4,S} + +C_rad/H/NonDeC_5ring_alpha6ring +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {7,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} {10,S} +6 Cs 0 {4,S} {5,S} +7 C 0 {3,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {5,S} + +C_rad/H/NonDeC_5ring_beta6ring +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 Cs 0 {1,S} {6,S} +5 Cs 0 {3,S} {6,S} {7,S} +6 Cs 0 {4,S} {5,S} {10,S} +7 C 0 {5,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {9,S} {6,S} C_rad/H/NonDeO -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/H/CsO -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 O 0 {1,S} - -InChI=1/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {9,S} {10,S} -3 C 0 {2,S} {4,S} {11,S} {12,S} -4 *3 C 1 {3,S} {5,S} {13,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {3,S} -12 H 0 {3,S} -13 H 0 {4,S} -14 H 0 {5,S} - -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 {1,S} {3,S} {5,S} {9,S} -3 *3 C 1 {2,S} {4,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 O 0 {1,S} + +C_rad/H/Cs\H2\Cs/O +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 O 0 {1,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 Cs 0 {3,S} + +C_rad/H/Cs\H2\Cs|H2|Cs/O +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {9,S} {10,S} +3 C 0 {2,S} {4,S} {11,S} {12,S} +4 *3 C 1 {3,S} {5,S} {13,S} +5 O 0 {4,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {2,S} +11 H 0 {3,S} +12 H 0 {3,S} +13 H 0 {4,S} +14 H 0 {5,S} + +C_rad/H/Cs\H\Cs2/O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} {6,S} +3 *3 C 1 {2,S} {4,S} {7,S} +4 O 0 {3,S} {8,S} +5 C 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {4,S} C_rad/H/O2 -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} + +C_rad/H/NonDeS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 {Cs,S} 0 {1,S} + +C_rad/H/CsS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} + +C_rad/H/S2 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} C_rad/H/OneDe -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {1,S} C_rad/H/OneDeC -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} - -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/c -1 C 0 {2,S} {5,S} {6,S} {7,S} -2 *3 C 1 {1,S} {3,S} {8,S} -3 C 0 {2,S} {4,D} {9,S} -4 O 0 {3,D} -5 H 0 {1,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {2,S} -9 H 0 {3,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +C_rad/H/CdCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} + +C_rad/H/CtCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} + +C_rad/H/CbCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +C_rad/H/CSCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} C_rad/H/OneDeO -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} + +C_rad/H/OneDeS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 S 0 {1,S} + +C_rad/H/CdS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 S 0 {1,S} +5 C 0 {3,D} + +C_rad/H/CtS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 S 0 {1,S} C_rad/H/TwoDe -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +C_rad/H/CdCd +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} + +C_rad/H/CdCt +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Ct 0 {1,S} +5 C 0 {3,D} + +C_rad/H/CO\H/Cs\H3 +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,D} {9,S} +4 O 0 {3,D} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {3,S} + +C_rad/Cs2/Cs\O +1 Cs 0 {2,S} +2 *3 C 1 {1,S} {3,S} {5,S} +3 Cs 0 {2,S} {4,S} +4 O 0 {3,S} +5 Cs 0 {2,S} + +C_rad/H/CdCb +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cb 0 {1,S} +5 C 0 {3,D} + +C_rad/H/CdCO +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 CO 0 {1,S} +5 C 0 {3,D} + +C_rad/H/CdCS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 C 0 {3,D} +6 S 0 {4,D} + +C_rad/H/CtCt +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} + +C_rad/H/CtCb +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cb 0 {1,S} + +C_rad/H/CtCO +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 CO 0 {1,S} + +C_rad/H/CtCS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} + +C_rad/H/CbCb +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} + +C_rad/H/CbCO +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 CO 0 {1,S} + +C_rad/H/CbCS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} + +C_rad/H/COCO +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 CO 0 {1,S} +4 CO 0 {1,S} + +C_rad/H/COCS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 CO 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} + +C_rad/H/CSCS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,D} +4 C 0 {1,S} {6,D} +5 S 0 {3,D} +6 S 0 {4,D} C_ter_rad -1 *3 C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {R!H} 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} -C_rad/NonDeC -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cs,O} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +C_rad/NonDe +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} C_rad/Cs3 -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 -1 C 0 {2,S} {6,S} {7,S} {8,S} -2 *3 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} {9,S} {10,S} -4 O 0 {3,S} {11,S} -5 C 0 {2,S} {12,S} {13,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {3,S} -10 H 0 {3,S} -11 H 0 {4,S} -12 H 0 {5,S} -13 H 0 {5,S} -14 H 0 {5,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C_rad/Cs3_5ring_adj5 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {1,S} {6,S} {8,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {5,S} {3,S} +7 Cs 0 {8,S} {4,S} +8 Cs 0 {7,S} {3,S} + +C_rad/Cs3_5ring_fused6 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {1,S} {6,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {5,S} {3,S} {7,S} +7 Cs 0 {6,S} {4,S} C_rad/NDMustO -1 *3 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} - -InChI=1/C4H9O/c1-3-4(2)5/h5H,3H2,1-2H3 -1 C 0 {3,S} {6,S} {7,S} {8,S} -2 C 0 {4,S} {9,S} {10,S} {11,S} -3 C 0 {1,S} {4,S} {12,S} {13,S} -4 *3 C 1 {2,S} {3,S} {5,S} -5 O 0 {4,S} {14,S} -6 H 0 {1,S} -7 H 0 {1,S} -8 H 0 {1,S} -9 H 0 {2,S} -10 H 0 {2,S} -11 H 0 {2,S} -12 H 0 {3,S} -13 H 0 {3,S} -14 H 0 {5,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 O 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} + +C_rad/Cs2O +1 *3 C 1 {2,S} {3,S}, {4,S} +2 O 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C_rad/O/Cs/Cs\Cs +1 C 0 {3,S} {6,S} {7,S} {8,S} +2 C 0 {4,S} {9,S} {10,S} {11,S} +3 C 0 {1,S} {4,S} {12,S} {13,S} +4 *3 C 1 {2,S} {3,S} {5,S} +5 O 0 {4,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {2,S} +11 H 0 {2,S} +12 H 0 {3,S} +13 H 0 {3,S} +14 H 0 {5,S} + +C_rad/CsO2 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 O 0 {1,S} +3 O 0 {1,S} +4 Cs 0 {1,S} + +C_rad/O3 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 O 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} + +C_rad/NDMustS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 S 0 {1,S} +3 {Cs,S} 0 {1,S} +4 {Cs,S} 0 {1,S} + +C_rad/Cs2S +1 *3 C 1 {2,S} {3,S}, {4,S} +2 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CsS2 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 S 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} + +C_rad/S3 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 S 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} C_rad/OneDe -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {1,S} C_rad/Cs2 -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -C_rad/ODMustO -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CdCs2 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +C_rad/CtCs2 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CbCs2 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C_rad/COCs2 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CSCs2 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 C 0 {1,S} {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} + +C_rad/CsO +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CsS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CdCsS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 C 0 {1,S} {5,D} +3 S 0 {1,S} +4 Cs 0 {1,S} +5 S 0 {2,D} + +C_rad/CtCsS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Ct 0 {1,S} +3 S 0 {1,S} +4 Cs 0 {1,S} + +C_rad/O2 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} + +C_rad/OS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 S 0 {1,S} +4 O 0 {1,S} + +C_rad/S2 +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} C_rad/TwoDe -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {1,S} C_rad/Cs -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CdCdCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +C_rad/CdCtCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 C 0 {1,S} {5,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +C_rad/CdCbCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 C 0 {1,S} {5,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +C_rad/CdCOCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 C 0 {1,S} {5,D} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +C_rad/CdCSCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 S 0 {3,D} + +C_rad/CtCtCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CtCbCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CtCOCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CtCSCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Ct 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} + +C_rad/CbCbCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CbCOCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +C_rad/CbCSCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 Cb 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} + +C_rad/COCOCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +C_rad/COCSCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 CO 0 {1,S} +3 C 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 S 0 {3,D} + +C_rad/CSCSCs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 C 0 {1,S} {5,D} +3 C 0 {1,S} {6,D} +4 Cs 0 {1,S} +5 S 0 {2,D} +6 S 0 {3,D} C_rad/TDMustO -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} + +C_rad/TDMustS +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 S 0 {1,S} C_rad/ThreeDe -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *3 C 1 {2,S} {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} -Y_rad_birad -Union {Y_1centerbirad, Y_rad} +Cd_rad +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 R 0 {1,S} -X_H -1 *1 R 0 {2,S} -2 *2 H 0 {1,S} +Cd_pri_rad +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} + +Cd_Cd\H2_pri_rad +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} + +Cd_Cd\H\Cs_pri_rad +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +5 H 0 {2,S} + +Cd_Cd\H\Cs|H2|Cs_pri_rad +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} {6,S} +3 C 0 {2,S} {4,D} {7,S} +4 *3 C 1 {3,D} {8,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {4,S} + +Cd_Cd\Cs2_pri_rad +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +Cd_sec_rad +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 {R!H} 0 {1,S} + +Cd_rad/NonDeC +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} + +Cd_Cd\H2_rad/Cs +1 C 0 {2,D} {4,S} {5,S} +2 *3 C 1 {1,D} {3,S} +3 Cs 0 {2,S} +4 H 0 {1,S} +5 H 0 {1,S} + +Cd_Cd\H\Cs_rad/Cs +1 C 0 {2,S} {5,S} {6,S} {7,S} +2 *3 C 1 {1,S} {3,D} +3 C 0 {2,D} {4,S} {8,S} +4 Cs 0 {3,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {3,S} + +Cd_rad/NonDeO +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 O 0 {1,S} + +O_rad/Cs\H2\Cs|H|Cs2 +1 C 0 {2,S} {6,S} {7,S} {8,S} +2 C 0 {1,S} {3,S} {5,S} {9,S} +3 C 0 {2,S} {4,S} {10,S} {11,S} +4 *3 O 1 {3,S} +5 C 0 {2,S} {12,S} {13,S} {14,S} +6 H 0 {1,S} +7 H 0 {1,S} +8 H 0 {1,S} +9 H 0 {2,S} +10 H 0 {3,S} +11 H 0 {3,S} +12 H 0 {5,S} +13 H 0 {5,S} +14 H 0 {5,S} + +Cd_rad/NonDeS +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} + +Cd_rad/OneDe +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +Cd_rad/Cd +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} + +Cd_rad/Ct +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} + +Cd_rad/Cb +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 Cb 0 {1,S} + +Cd_rad/CO +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 CO 0 {1,S} + +Cd_rad/CS +1 *3 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} + +Ct_rad +1 *3 C 1 {2,T} +2 C 0 {1,T} + +Cb_rad +1 *3 Cb 1 {2,B} {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} + +CO_rad +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 R 0 {1,S} + +CO_pri_rad +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 H 0 {1,S} + +CO_sec_rad +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {R!H} 0 {1,S} + +CO_rad/NonDe +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} + +CO_rad/OneDe +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +CS_rad +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 R 0 {1,S} + +CS_pri_rad +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 H 0 {1,S} + +CS_sec_rad +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 {R!H} 0 {1,S} + +CS_rad/NonDe +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 {Cs,O,S} 0 {1,S} + +CS_rad/Cs +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cs 0 {1,S} + +CS_rad/O +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 O 0 {1,S} + +CS_rad/S +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} + +CS_rad/OneDe +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +CS_rad/Cd +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 C 0 {3,D} + +CS_rad/Ct +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Ct 0 {1,S} + +CS_rad/Cb +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 Cb 0 {1,S} + +CS_rad/CO +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 CO 0 {1,S} + +CS_rad/CS +1 *3 C 1 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,D} +4 S 0 {3,D} + +O_rad +1 *3 O 1 {2,S} +2 R 0 {1,S} + +O_pri_rad +1 *3 O 1 {2,S} +2 H 0 {1,S} + +O_sec_rad +1 *3 O 1 {2,S} +2 {R!H} 0 {1,S} + +O_rad/NonDeC +1 *3 O 1 {2,S} +2 Cs 0 {1,S} + +O_rad/NonDeO +1 *3 O 1 {2,S} +2 O 0 {1,S} + +O_rad/OneDe +1 *3 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +O_rad/Cd +1 *3 O 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} + +O_rad/Cd\H_Cd\H2 +1 *3 O 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 C 0 {2,D} {5,S} {6,S} +4 H 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O_rad/Cd\H_Cd\H\Cs +1 *3 O 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 C 0 {2,D} {5,S} {6,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O_rad/Cd\H_Cd\H\Cs|Cs +1 *3 O 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 C 0 {2,D} {5,S} {6,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O_rad/Cd\H_Cd\Cs2 +1 *3 O 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 C 0 {2,D} {5,S} {6,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +O_rad/Cd\Cs_Cd\H2 +1 *3 O 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 C 0 {2,D} {5,S} {6,S} +4 Cs 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O_rad/Cd\Cs_Cd\H\Cs +1 *3 O 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 C 0 {2,D} {5,S} {6,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O_rad/Cd\Cs_Cd\Cs2 +1 *3 O 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 C 0 {2,D} {5,S} {6,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S_rad +1 *3 S 1 {2,S} +2 R 0 {1,S} + +S_pri_rad +1 *3 S 1 {2,S} +2 H 0 {1,S} + +S_sec_rad +1 *3 S 1 {2,S} +2 {R!H} 0 {1,S} + +S_rad/NonDeC +1 *3 S 1 {2,S} +2 Cs 0 {1,S} + +S_rad/NonDeS +1 *3 S 1 {2,S} +2 S 0 {1,S} + +S_rad/OneDe +1 *3 S 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +S_rad/Cd +1 *3 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} + +S_rad/Ct +1 *3 S 1 {2,S} +2 Ct 0 {1,S} + +S_rad/Cb +1 *3 S 1 {2,S} +2 Cb 0 {1,S} + +S_rad/CO +1 *3 S 1 {2,S} +2 CO 0 {1,S} + +S_rad/CS +1 *3 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 S 0 {2,D} + +//Added by AJ for ROOJ + RH reactions where R = primary, secondary or tertiary alkyl group +ROOH_pri +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} + +ROOH_sec +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 *2 H 0 {1,S} + +ROOH_ter +1 *1 O 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 *2 H 0 {1,S} + +//Added by AJ for abstraction from H-ROOH +C_rad/OOH/Cs/Cs +1 *3 C 1 {2,S} {3,S}, {4,S} +2 O 0 {1,S} {5,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 O 0 {2,S} + +//Added by AJ for abstraction by .C(O)-R +C_rad/(O)/Cs +1 *3 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 Cs 0 {1,S} + +//Added by AJ for abstraction by .CH(R1)-C(O)-R2 +C_rad/H/CO/Cs +1 *3 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 CO 0 {1,S} + +OOC +1 *3 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} diff --git a/output/RMG_database/kinetics_groups/H_Abstraction/rateLibrary.txt b/output/RMG_database/kinetics_groups/H_Abstraction/rateLibrary.txt index aea5af93e6..504167e507 100755 --- a/output/RMG_database/kinetics_groups/H_Abstraction/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/H_Abstraction/rateLibrary.txt @@ -1,326 +1,1402 @@ -// The format for the data in this rate library +// rate library for f01: HAbstraction reactions +// original from rate library.txt, CDW 03/08/01 +// SR and JS rename some nodes according to the tree and dictionary correction, Nov., 20, 2002 +// JS, comment out 10th, change XH in 23 from C/Cd/H3 to C/H3/Cd +// JS, remove CO_birad to form a new family later: CO + RH -> HCO + R. Aug, 26, 2003 +// AG Vandeputte, tried to reorganize the database so that various rate coefficients can be easily found back, Jan 2014 + +// Legend: +// MRH, Michael Harper +// SSM, Shamel Merchant +// MMS, Mary Schnoor +// AJ, Amrit Jalan +// AGV, Aaron Vandeputte + +// JS, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -0 X_H_or_Xrad_H Y_rad_birad 300-1500 1.00e+05 0.00 0.00 10.00 0 0 0 0 0 Default -1 X_H Y_rad_birad 300-1500 1.00e+05 0.00 0.00 10.00 0 0 0 0 0 Default -2 X_H H_rad 300-1500 2.40e+08 1.50 0.65 9.40 0 0 0 0 5 Dean, A. M. [118] -3 X_H O_atom_triplet 300-1500 1.70e+08 1.50 0.75 6.60 0 0 0 0 5 Dean, A. M. [118] -4 X_H O_pri_rad 300-1500 1.20e+06 2.00 0.50 10.10 0 0 0 0 5 Dean, A. M. [118] -5 X_H O_sec_rad 300-1500 1.40e+04 2.69 0.60 11.30 0 0 0 0 5 Dean, A. M. [118] -6 X_H C_methyl 300-1500 8.10e+05 1.87 0.65 13.00 0 0 0 0 5 Dean, A. M. [118] -7 C/H/Cs3 C_rad/Cs3 300-1500 1.30e-01 3.71 0.00 6.85 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -8 C/H2/NonDeC C_rad/Cs3 300-1500 1.26e+00 3.55 0.00 8.31 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -9 C/H3/Cs C_rad/Cs3 300-1500 2.85e+00 3.62 0.00 11.20 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -10 C/H/Cs3 C_rad/H/NonDeC 300-1500 5.58e+01 3.01 0.00 7.34 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -11 C/H2/NonDeC C_rad/H/NonDeC 300-1500 1.52e+01 3.19 0.00 10.31 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -12 C/H3/Cs C_rad/H/NonDeC 300-1500 4.71e+01 3.23 0.00 12.27 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -13 C/H/Cs3 C_rad/H2/Cs 300-1500 4.22e+03 2.51 0.00 8.06 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -14 C/H2/NonDeC C_rad/H2/Cs 300-1500 1.54e+03 2.66 0.00 10.10 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -15 C/H3/Cs C_rad/H2/Cs 300-1500 6.59e+02 2.71 0.00 12.92 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -16 C/H/Cs3 C_methyl 300-1500 5.74e+05 1.83 0.00 6.94 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -17 C/H2/NonDeC C_methyl 300-1500 1.45e+06 1.77 0.00 8.53 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -18 C/H3/Cs C_methyl 300-1500 2.78e+05 1.90 0.00 11.05 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -19 C_methane C_methyl 300-1500 1.01e+04 2.47 0.00 13.96 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -20 C/H/Cs3 H_rad 300-1500 4.83e+08 1.54 0.00 2.98 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -21 C/H2/NonDeC H_rad 300-1500 1.30e+08 1.69 0.00 4.78 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -22 C/H3/Cs H_rad 300-1500 6.28e+07 1.75 0.00 7.51 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -23 C_methane H_rad 300-1500 3.06e+07 1.87 0.00 10.59 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -24 O/H/NonDeC H_rad 300-1500 8.70e+08 1.39 0.00 10.07 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -25 CO_pri H_rad 300-1500 5.48e+07 1.82 0.00 2.44 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -26 CO/H/NonDe H_rad 300-1500 8.07e+07 1.76 0.00 0.67 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -27 Cd_pri H_rad 300-1500 2.53e+07 1.98 0.00 11.78 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. Primary vinylic {Cd/H2} -28 Cd_pri H_rad 300-1500 4.53e+03 2.43 0.00 8.85 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. Ketene hydrogen {CCO/H2} -29 Cd_pri H_rad 300-1500 1.46e+07 2.09 0.00 5.49 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. Allene hydrogen {Cd/H2/Ca} -30 Cd/H/NonDeC H_rad 300-1500 2.98e+07 1.95 0.00 8.65 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -31 C/H3/Cd H_rad 300-1500 4.33e+05 2.38 0.00 2.80 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -32 C/H2/OneDeC H_rad 300-1500 6.99e+05 2.36 0.00 1.11 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. Primary allylic hydrogen {C/Cd/C/H2} -33 C/H2/OneDeC H_rad 300-1500 7.79e+07 1.78 0.00 2.11 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. Primary propergylic {C/Ct/C/H2} -34 C/H/Cs2 H_rad 300-1500 3.02e+06 2.16 0.00 -0.45 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. Secondary allylic hydrogen {C/Cd/C2/H} -35 C/H/Cs2 H_rad 300-1500 1.21e+08 1.72 0.00 -0.73 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. Secondary propergylic {C/Ct/C2/H} -36 C/H2/TwoDe H_rad 300-1500 7.09e+03 2.85 0.00 -1.90 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -37 Cd/H/OneDe H_rad 300-1500 1.93e+08 1.74 0.00 10.28 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. Dienylic {Cd/Cd/H} -38 Cd/H/OneDe H_rad 300-1500 2.18e+06 2.40 0.00 6.11 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. Eneynic {Cd/Ct/H} -39 Ct_H H_rad 300-1500 1.65e+08 1.85 0.00 26.52 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -40 C/H3/Ct H_rad 300-1500 2.70e+07 1.91 0.00 5.99 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -41 Cd/H/NonDeO H_rad 300-1500 9.67e+09 1.23 0.00 11.69 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -42 O/H/OneDe H_rad 300-1500 1.30e+11 0.82 0.00 7.75 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -43 Cd_pri C_methyl 300-1500 3.24e+03 2.58 0.00 14.04 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -44 C/H3/Cd C_methyl 300-1500 8.04e+01 2.92 0.00 7.16 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -45 O/H/NonDeC C_methyl 300-1500 2.54e+05 1.89 0.00 8.97 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -46 CO/H/NonDe C_methyl 300-1500 2.92e+04 2.29 0.00 5.44 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -47 O/H/OneDe C_methyl 300-1500 9.07e+04 2.04 0.00 10.85 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. Olefinic alcohol {O/Cd/H} -48 O/H/OneDe H_rad 300-1500 3.30e+08 1.56 0.00 13.94 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. Acid O-H {O/CO/H} -49 CO/H/NonDe C_methyl 300-1500 4.53e+03 2.43 0.00 8.85 0 0 0 0 2 Sumathy CBS-Q calculations. Rate expression per H atom. -50 C_methane C_methyl 300-1500 6.03e+13 0.00 0.00 19.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -51 C/H3/Cs C_methyl 300-1500 2.80e+14 0.00 0.00 16.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -52 C/H3/Cs C_methyl 300-1500 6.15e+13 0.00 0.00 15.90 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -53 C/H3/Cs C_methyl 300-1500 7.71e+12 0.00 0.00 13.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -54 C/H2/NonDeC C_methyl 300-1500 5.02e+13 0.00 0.00 13.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -55 C/H/Cs3 C_methyl 300-1500 5.02e+13 0.00 0.00 11.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -56 C/H/Cs3 C_methyl 300-1500 4.42e+13 0.00 0.00 11.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -57 C/H3/Cd C_methyl 300-1500 2.62e+13 0.00 0.00 12.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -58 C/H2/OneDeC C_methyl 300-1500 2.73e+13 0.00 0.00 10.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -59 C/H/Cs2 C_methyl 300-1500 2.73e+13 0.00 0.00 8.90 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -60 C/H2/TwoDe C_methyl 300-1500 7.54e+13 0.00 0.00 8.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -61 C/H/Cs C_methyl 300-1500 9.32e+12 0.00 0.00 7.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -62 C/H3/Cb C_methyl 300-1500 4.90e+12 0.00 0.00 13.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -63 C/H2/OneDeC C_methyl 300-1500 1.70e+13 0.00 0.00 11.80 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -64 C/H/Cs2 C_methyl 300-1500 1.17e+13 0.00 0.00 11.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -65 C/H3/Ct C_methyl 300-1500 6.60e+13 0.00 0.00 13.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -66 C/H2/OneDeC C_methyl 300-1500 2.81e+13 0.00 0.00 11.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -67 C/H2/TwoDe C_methyl 300-1500 1.38e+14 0.00 0.00 8.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -68 C/H/Cs C_methyl 300-1500 3.43e+13 0.00 0.00 7.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -69 C/H/Cs2 C_methyl 300-1500 5.03e+13 0.00 0.00 9.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -70 Cd_pri C_methyl 300-1500 1.88e+14 0.00 0.00 18.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -71 Cd/H/NonDeC C_methyl 300-1500 4.43e+13 0.00 0.00 16.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -72 Cd/H/OneDe C_methyl 300-1500 5.78e+13 0.00 0.00 16.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -73 Cd/H/OneDe C_methyl 300-1500 2.26e+13 0.00 0.00 15.90 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -74 Cd/H/OneDe C_methyl 300-1500 4.37e+13 0.00 0.00 13.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -75 Ct_H C_methyl 300-1500 3.33e+18 0.00 0.00 28.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -76 Cb_H C_methyl 300-1500 1.17e+15 0.00 0.00 19.90 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -77 C/H2/NonDeC C_methyl 300-1500 9.87e+14 0.00 0.00 13.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -78 C/H2/NonDeC C_methyl 300-1500 4.51e+12 0.00 0.00 12.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -79 C/H/Cs3 C_methyl 300-1500 2.46e+13 0.00 0.00 11.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -80 C/H2/OneDeC C_methyl 300-1500 5.98e+13 0.00 0.00 9.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -81 C_methane H_rad 300-1500 1.87e+14 0.00 0.00 14.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -82 C_methane C_methyl 300-1500 6.03e+13 0.00 0.00 19.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -83 C_methane C_rad/H2/Cd 300-1500 1.53e+14 0.00 0.00 30.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -84 C_methane Cd_pri_rad 300-1500 1.59e+14 0.00 0.00 13.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -85 C_methane C_rad/Cs3 300-1500 1.86e+13 0.00 0.00 20.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -86 C/H/Cs3 H_rad 300-1500 5.31e+13 0.00 0.00 5.90 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -87 C/H/Cs3 C_methyl 300-1500 5.02e+13 0.00 0.00 11.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -88 C/H/Cs3 C_rad/H2/Cd 300-1500 5.02e+13 0.00 0.00 20.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -89 C/H/Cs3 Cd_pri_rad 300-1500 8.95e+13 0.00 0.00 6.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -90 C/H/Cs3 C_rad/Cs3 300-1500 5.43e+11 0.00 0.00 11.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -91 C/H/Cs3 C_rad/H2/Cs 300-1500 3.03e+12 0.00 0.00 12.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -92 C/H/Cs3 C_rad/H/NonDeC 300-1500 2.44e+12 0.00 0.00 12.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -93 C/H/Cs3 C_rad/H/OneDeC 300-1500 5.46e+12 0.00 0.00 21.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -94 C/H/Cs3 C_rad/Cs2 300-1500 1.10e+12 0.00 0.00 21.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -95 C/H/Cs3 Cd_rad/NonDeC 300-1500 1.02e+11 0.00 0.00 5.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -96 C/H/Cs3 Cd_rad/OneDe 300-1500 4.16e+12 0.00 0.00 13.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -97 C/H/Cs3 C_rad/H2/Ct 300-1500 3.14e+13 0.00 0.00 17.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -98 C/H/Cs3 C_rad/H/OneDeC 300-1500 2.53e+12 0.00 0.00 18.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -99 C/H/Cs3 C_rad/Cs2 300-1500 9.78e+11 0.00 0.00 18.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -100 Cd_pri H_rad 300-1500 3.39e+14 0.00 0.00 15.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -101 Cd_pri C_methyl 300-1500 1.88e+14 0.00 0.00 18.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -102 Cd_pri C_rad/H2/Cd 300-1500 5.36e+13 0.00 0.00 30.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -103 Cd_pri Cd_pri_rad 300-1500 1.47e+13 0.00 0.00 13.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -104 Cd_pri C_rad/Cs3 300-1500 3.93e+13 0.00 0.00 20.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -105 Cd_pri C_rad/H2/Cs 300-1500 7.82e+12 0.00 0.00 19.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -106 Cd_pri C_rad/H/NonDeC 300-1500 3.25e+12 0.00 0.00 20.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -107 Cd_pri C_rad/H/OneDeC 300-1500 1.51e+13 0.00 0.00 31.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -108 Cd_pri C_rad/Cs2 300-1500 3.39e+12 0.00 0.00 38.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -109 Cd_pri Cd_rad/NonDeC 300-1500 6.04e+13 0.00 0.00 14.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -110 Cd_pri Cd_rad/OneDe 300-1500 1.30e+13 0.00 0.00 20.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -111 Cd_pri C_rad/H2/Ct 300-1500 2.55e+13 0.00 0.00 26.80 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -112 Cd_pri C_rad/H/OneDeC 300-1500 4.41e+12 0.00 0.00 28.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -113 Cd_pri C_rad/Cs2 300-1500 3.59e+12 0.00 0.00 35.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -114 C/H3/Cd H_rad 300-1500 3.13e+13 0.00 0.00 7.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -115 C/H3/Cd C_methyl 300-1500 2.62e+13 0.00 0.00 12.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -116 C/H3/Cd C_rad/H2/Cd 300-1500 5.78e+12 0.00 0.00 21.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -117 C/H3/Cd Cd_pri_rad 300-1500 7.73e+12 0.00 0.00 7.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -118 C/H3/Cd C_rad/Cs3 300-1500 3.18e+12 0.00 0.00 11.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -119 C/H3/Cd C_rad/H2/Cs 300-1500 5.60e+11 0.00 0.00 12.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -120 C/H3/Cd C_rad/H/NonDeC 300-1500 2.87e+11 0.00 0.00 12.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -121 C/H3/Cd C_rad/H/OneDeC 300-1500 1.52e+12 0.00 0.00 21.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -122 C/H3/Cd C_rad/Cs2 300-1500 4.13e+11 0.00 0.00 21.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -123 C/H3/Cd Cd_rad/NonDeC 300-1500 5.52e+12 0.00 0.00 7.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -124 C/H3/Cd Cd_rad/OneDe 300-1500 1.95e+12 0.00 0.00 14.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -125 C/H3/Cd C_rad/H2/Ct 300-1500 7.58e+12 0.00 0.00 18.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -126 C/H3/Cd C_rad/H/OneDeC 300-1500 5.09e+11 0.00 0.00 18.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -127 C/H3/Cd C_rad/Cs2 300-1500 3.32e+11 0.00 0.00 18.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -128 H2 H_rad 300-1500 2.37e+13 0.00 0.00 9.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -129 H2 C_methyl 300-1500 2.95e+12 0.00 0.00 14.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -130 H2 C_rad/H2/Cd 300-1500 2.87e+12 0.00 0.00 25.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -131 H2 Cd_pri_rad 300-1500 4.49e+12 0.00 0.00 10.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -132 H2 C_rad/Cs3 300-1500 3.08e+11 0.00 0.00 14.80 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -133 H2 C_rad/H2/Cs 300-1500 4.57e+11 0.00 0.00 14.80 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -134 H2 C_rad/H/NonDeC 300-1500 3.04e+11 0.00 0.00 15.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -135 H2 C_rad/H/OneDeC 300-1500 1.82e+12 0.00 0.00 27.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -136 H2 C_rad/Cs2 300-1500 4.30e+11 0.00 0.00 27.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -137 H2 Cd_rad/NonDeC 300-1500 3.01e+12 0.00 0.00 10.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -138 H2 Cd_rad/OneDe 300-1500 2.37e+12 0.00 0.00 18.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -139 H2 C_rad/H2/Ct 300-1500 2.91e+12 0.00 0.00 23.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -140 H2 C_rad/H/OneDeC 300-1500 5.34e+11 0.00 0.00 24.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -141 H2 C_rad/Cs2 300-1500 4.20e+11 0.00 0.00 24.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. -142 C/H3/Cs O_pri_rad 300-1500 5.93e+06 1.80 0.00 1.43 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H) -143 C/H2/NonDeC O_pri_rad 300-1500 4.50e+05 2.00 0.00 -1.13 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) -144 C/H/Cs3 O_pri_rad 300-1500 1.70e+06 1.90 0.00 -1.45 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. -145 C/H3/Cs O_atom_triplet 300-1500 9.50e+02 3.05 0.00 3.12 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) -146 C/H2/NonDeC O_atom_triplet 300-1500 2.39e+04 2.71 0.00 2.11 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) -147 C/H/Cs3 O_atom_triplet 300-1500 3.83e+05 2.41 0.00 1.14 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. -148 C/H3/Cs O_rad/NonDeO 300-1500 2.80e+12 0.00 0.00 20.43 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) -149 C/H2/NonDeC O_rad/NonDeO 300-1500 2.80e+12 0.00 0.00 17.69 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) -150 C/H/Cs3 O_rad/NonDeO 300-1500 2.80e+12 0.00 0.00 16.01 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. -151 C/H3/Cs O_rad/NonDeC 300-1500 5.27e+10 0.00 0.00 7.00 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) -152 C/H2/NonDeC O_rad/NonDeC 300-1500 5.50e+10 0.00 0.00 5.00 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) -153 C/H/Cs3 O_rad/NonDeC 300-1500 1.90e+10 0.00 0.00 2.80 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. -154 C/H3/Cs O2b 300-1500 7.00e+12 0.00 0.00 50.76 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) -155 C/H2/NonDeC O2b 300-1500 7.00e+12 0.00 0.00 48.21 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) -156 C/H/Cs3 O2b 300-1500 7.00e+12 0.00 0.00 46.06 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. -157 H2 O2b 300-800 7.25e+13 0.00 0.00 56.64 *5 0 0 0 4 Tsang et al. [89] literature review. -158 H2 Cd_pri_rad 200-3000 4.73e+03 2.56 0.00 5.03 0 0 0 0 3 Knyazev et al. [119] Transition state theory. -159 H2 Cd_pri_rad 300-3500 1.11e+04 2.48 0.00 7.13 0 0 0 0 3 Mebel et al. [120] Transition state theory. -160 H2 Cd_pri_rad 300-1500 1.58e+09 0.70 0.00 5.11 0 0 0 0 3 Weissman et al. [121] Transition state theory. -161 H2 Ct_rad 300-2500 5.40e+12 0.00 0.00 2.17 *3.16 0 0 0 4 Baulch et al. [94] literature review. -162 H2 Cb_rad 300-5000 2.86e+04 2.43 0.00 6.28 0 0 0 0 3 Mebel et al. [122] Transition state theory. -163 H2 CO_pri_rad 300-2500 9.00e+05 2.00 0.00 17.83 *5 0 0 0 4 Tsang et al. [89] literature review. -164 H2 CO_rad/NonDe 300-2500 2.06e+06 1.82 0.00 17.61 *3 0 0 0 4 Tsang et al. [89] literature review. -165 H2 O_pri_rad 200-2400 9.10e+08 1.21 0.00 4.71 0 0 0 0 3 Isaacson [123] Transition state theory. -166 H2 O_rad/NonDeC 300-2000 6.32e-02 4.00 0.00 4.91 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. -167 C_methane O2b 500-2000 9.93e+12 0.00 0.00 56.83 *10 0 0 0 4 Baulch et al. [95] literature review. -168 C_methane C_rad/H2/Cs 300-2500 2.16e-02 4.14 0.00 12.56 *2 0 0 0 4 Tsang et al. [89] literature review. -169 C_methane C_rad/H/NonDeC 300-2500 1.81e-04 4.40 0.00 10.79 *2 0 0 0 4 Tsang et al. [91] literature review. -170 C_methane Ct_rad 300-2500 4.53e+11 0.00 0.00 0.50 *10 0 0 0 4 Tsang et al. [89] literature review. -171 C_methane Cb_rad 560-1410 5.00e+11 0.00 0.00 8.60 0 0 0 0 2 Heckmann et al. [124] -172 C_methane CO_pri_rad 300-2500 1.82e+03 2.85 0.00 22.46 *5 0 0 0 4 Tsang et al. [89] literature review. -173 C_methane CO_rad/NonDe 300-2500 5.43e+02 2.88 0.00 21.46 *5 0 0 0 4 Tsang et al. [89] literature review. -174 C_methane O_pri_rad 223-2400 3.85e-01 3.95 0.00 0.55 0 0 0 0 3 Melissas and Truhlar [125] Transition state theory. -175 C_methane O_pri_rad 240-2500 3.93e+06 1.83 0.00 2.78 *1.41 0 0 0 4 Baulch et al. [95] literature review. -176 C_methane O_pri_rad 298-1510 2.55e+07 1.60 0.00 3.12 0 0 0 0 3 Cohen et al. [101] Transition state theory. -177 C_methane O_rad/NonDeC 300-2000 1.55e-04 5.00 0.00 5.58 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. -178 C_methane O_rad/NonDeO 300-2500 4.53e+10 0.00 0.00 18.58 *5 0 0 0 4 Tsang et al. [89] literature review. -179 C/H3/Cs O2b 500-2000 1.01e+13 0.00 0.00 51.87 *10 0 0 0 4 Baulch et al. [95] literature review. -180 C/H3/Cs Ct_rad 300-1500 6.02e+11 0.00 0.00 0.00 *3 0 0 0 4 Tsang et al. [89] literature review. -181 C/H3/Cs Cb_rad 565-1000 3.48e+10 0.00 0.00 4.44 *2.35 0 0 0.18 2 Park et al. [126] -182 C/H3/Cs CO_pri_rad 300-2500 7.82e+03 2.72 0.00 18.24 *5 0 0 0 4 Tsang et al. [89] literature review. -183 C/H3/Cs CO_rad/NonDe 300-2500 3.02e+03 2.75 0.00 17.53 *5 0 0 0 4 Tsang et al. [89] literature review. -184 C/H3/Cs O_pri_rad 250-2000 1.20e+06 2.00 0.00 0.86 *1.41 0 0 0 4 Baulch et al. [95] literature review. -185 C/H3/CO O_pri_rad 295-600 5.17e+05 2.20 0.00 1.00 0 0 0 0 3 Taylor et al. [127] Transition state theory. -186 C/H3/O C_methyl 300-2000 2.05e-04 4.90 0.00 6.72 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. -187 C/H3/O O_pri_rad 300-2000 8.14e+03 2.80 0.00 -0.42 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. -188 C/H2/NonDeC O2b 300-2500 1.99e+13 0.00 0.00 47.69 *10 0 0 0 4 Tsang [91] literature review. -189 C/H2/NonDeC CH2_triplet 300-2500 7.55e-01 3.46 0.00 7.47 *10 0 0 0 4 Tsang [91] literature review. -190 C/H2/NonDeC O_atom_triplet 300-2500 2.39e+04 2.71 0.00 2.11 *2 0 0 0 4 Tsang [91] literature review. -191 C/H2/NonDeC C_rad/H2/O 300-2500 3.02e+01 2.95 0.00 11.98 *5 0 0 0 4 Tsang [91] literature review. -192 C/H2/NonDeC Cd_pri_rad 300-2500 5.10e+02 3.10 0.00 8.82 *10 0 0 0 4 Tsang [91] literature review. -193 C/H2/NonDeC Ct_rad 300-2500 6.05e+11 0.00 0.00 0.00 *3 0 0 0 4 Tsang [91] literature review. -194 C/H2/NonDeC CO_pri_rad 300-2500 5.40e+06 1.90 0.00 17.01 *3 0 0 0 4 Tsang [91] literature review. -195 C/H2/NonDeC CO_rad/NonDe 300-2500 2.65e+06 2.00 0.00 16.24 *3 0 0 0 4 Tsang [91] literature review. -196 C/H2/NonDeC O_pri_rad 295-1220 3.95e+06 1.90 0.00 0.16 0 0 0 0 3 Cohen et al. [101] Transition state theory. -197 C/H2/NonDeC O_rad/NonDeC 300-2500 7.25e+10 0.00 0.00 4.57 *5 0 0 0 4 Tsang [91] literature review. -198 C/H/Cs3 O2b 300-2500 3.97e+13 0.00 0.00 43.92 *3 0 0 0 4 Tsang [92] literature review. -199 C/H/Cs3 O_atom_triplet 300-2500 1.57e+05 2.50 0.00 1.11 *2 0 0 0 4 Tsang [92] literature review. -200 C/H/Cs3 CH2_triplet 300-2500 1.09e+12 0.00 0.00 4.91 *5 0 0 0 4 Tsang [92] literature review. -201 C/H/Cs3 Cd_pri_rad 300-2500 9.04e-01 3.46 0.00 2.60 *5 0 0 0 4 Tsang [92] literature review. -202 C/H/Cs3 Ct_rad 300-2500 6.62e+11 0.00 0.00 0.00 *3 0 0 0 4 Tsang [92] literature review. -203 C/H/Cs3 CO_pri_rad 300-2500 3.43e+04 2.50 0.00 13.51 *5 0 0 0 4 Tsang [92] literature review. -204 C/H/Cs3 CO_rad/NonDe 300-2500 3.43e+04 2.50 0.00 13.51 *10 0 0 0 4 Tsang [92] literature review. -205 C/H/Cs3 O_pri_rad 298-1150 2.57e+06 1.90 0.00 1.45 0 0 0 0 3 Cohen et al. [101] Transition state theory. -206 C/H/Cs3 O_rad/NonDeC 300-2500 2.29e+10 0.00 0.00 2.88 *10 0 0 0 4 Tsang [92] literature review. -207 Cd_pri O2b 300-2500 1.79e+13 0.00 0.00 60.01 0 0 0 0 4 Hua, Ruscic, and Wang 2005, transition state theory. -209 Cd_pri O_atom_triplet 290-1510 3.78e+06 1.91 0.00 3.74 0 0 0 0 3 Mahmud et al. [128] Transition state theory -210 Cd_pri C_rad/H2/Cs 300-2500 1.58e+02 3.13 0.00 18.00 *10 0 0 0 4 Tsang [89] literature review. -211 Cd_pri O_pri_rad 650-1500 5.13e+12 0.00 0.00 5.94 *3.16 0 0 0 4 Baulch et al. [95] literature review. -212 Cd/H/NonDeC O_atom_triplet 300-2500 6.02e+10 0.70 0.00 7.63 *3 0 0 0 4 Tsang [93] literature review. -213 Cd/H/NonDeC H_rad 300-2500 4.09e+05 2.50 0.00 9.79 *4 0 0 0 4 Tsang [93] literature review. -214 Cd/H/NonDeC C_methyl 300-2500 8.42e-01 3.50 0.00 11.66 *6 0 0 0 4 Tsang [93] literature review. -215 Cd/H/NonDeC Cd_pri_rad 300-2500 8.42e-01 3.50 0.00 9.67 *6 0 0 0 4 Tsang [93] literature review. -216 Cd/H/NonDeC Ct_rad 300-2500 1.21e+12 0.00 0.00 0.00 *5 0 0 0 4 Tsang [93] literature review. -217 Cd/H/NonDeC O_pri_rad 300-2500 1.11e+06 2.00 0.00 1.45 *2 0 0 0 4 Tsang [93] literature review. -218 Ct_H O2b 300-2500 6.05e+12 0.00 0.00 74.52 *10 0 0 0 4 Tsang [89] literature review. -220 Ct_H C_rad/H2/Cs 300-2500 1.36e+11 0.00 0.00 23.45 *5 0 0 0 4 Tsang [89] literature review. -221 Ct_H O_pri_rad 300-2500 7.25e+03 2.68 0.00 12.04 *10 0 0 0 4 Tsang [89] literature review. -222 Cb_H O2b 1200-1700 1.05e+13 0.00 0.00 60.01 0 0 0 0 4 Asaba et al. [129]. Data are estimated. -223 Cb_H H_rad 500-800 1.00e+08 1.80 0.00 16.35 0 0 0 0 4 Mebel et al. [122] RRK(M) extrapolation. -224 Cb_H H_rad 298-1000 5.02e+11 0.00 0.00 8.11 0 0 0 0 5 Nicovich et al. [130] -225 Cb_H C_rad/H2/Cs 650-770 1.05e+11 0.00 0.00 14.86 *2 0 0 1.19 5 Zhang et al. [131] -226 Cb_H O_pri_rad 400-1500 2.72e+07 1.42 0.00 1.45 *2 0 0 0 4 Baulch et al. [95] literature review. -227 CO_pri O2b 300-2200 2.34e+07 2.05 0.00 37.93 0 0 0 0 3 Michael et al. [132] Transition state theory. -228 CO_pri O_atom_triplet 250-2200 2.08e+11 0.57 0.00 2.76 *2 0 0 0 4 Baulch et al. [95] literature review. -229 CO_pri CH2_triplet 300-2500 3.02e+09 0.00 0.00 0.00 0 0 0 0 4 Tsang [89] literature review. -230 CO_pri C_methyl 300-2000 3.89e-08 6.10 0.00 1.97 *1.58 0 0 0 4 Baulch et al. [94] literature review. -231 CO_pri C_rad/H2/Cs 300-2500 2.75e+03 2.81 0.00 5.86 *5 0 0 0 4 Tsang [89] literature review. -232 CO_pri C_rad/H/NonDeC 300-2500 5.40e+10 0.00 0.00 6.96 *2.5 0 0 0 4 Tsang [91] literature review. -233 CO_pri C_rad/Cs3 300-2500 1.63e+09 0.00 0.00 3.56 *5 0 0 0 4 Tsang [92] literature review. -234 CO_pri Cd_pri_rad 300-2500 2.71e+03 2.81 0.00 5.86 *5 0 0 0 4 Tsang [89] literature review. -235 CO_pri CO_rad/NonDe 300-2500 9.05e+10 0.00 0.00 12.92 *10 0 0 0 4 Tsang [89] literature review. -236 CO_pri O_pri_rad 300-3000 1.72e+09 1.18 0.00 -0.45 *5 0 0 0 4 Baulch et al. [95] literature review. -237 CO_pri O_rad/NonDeC 300-2500 5.10e+10 0.00 0.00 2.98 *3 0 0 0 4 Tsang [89] literature review. -238 CO_pri O_rad/NonDeO 641-1600 2.06e+04 2.50 0.00 10.21 0 0 0 0 4 Eiteneer et al. [133] literature review. -239 CO/H/NonDe O2b 600-1100 3.01e+13 0.00 0.00 39.15 *10 0 0 0 4 Baulch et al. [95] literature review. -240 CO/H/NonDe O_atom_triplet 300-2000 5.00e+12 0.00 0.00 1.79 *2 0 0 0 4 Warnatz [134] literature review -241 CO/H/NonDe H_rad 300-2000 4.00e+13 0.00 0.00 4.21 *2 0 0 0 4 Warnatz [134] literature review -242 CO/H/NonDe C_methyl 300-1250 1.99e-06 5.64 0.00 2.46 *2 0 0 0 4 Baulch et al. [95] literature review. -243 CO/H/NonDe C_rad/H2/Cd 790-810 3.80e+11 0.00 0.00 7.21 0 0 0 0 5 Loser et al. [135] bond strength-bond length method. -244 CO/H/NonDe Cd_pri_rad 480-520 8.13e+10 0.00 0.00 3.68 0 0 0 0 5 Scherzer et al. [136] bond energy-bond order method. -245 CO/H/NonDe O_pri_rad 295-600 2.00e+06 1.80 0.00 -1.30 0 0 0 0 3 Taylor et al. [127] Transition state theory. -246 CO/H/NonDe O_pri_rad 300-2000 1.00e+13 0.00 0.00 0.00 *2.51 0 0 0 4 Warnatz [134] literature review -247 CO/H/NonDe O_rad/NonDeO 900-1200 3.01e+12 0.00 0.00 11.92 *5 0 0 0 4 Baulch et al. [95] literature review. -248 O_pri O2b 300-1000 2.33e+12 0.00 0.00 74.12 0 0 0 0 5 Mayer et al. [137] Bond energy-bond order. -249 O_pri O_atom_triplet 298-1000 2.63e+09 1.20 0.00 17.83 0 0 0 0 3 Karach et al. [138] Transition state theory. -250 O_pri O_atom_triplet 300-2000 7.40e+04 2.60 0.00 15.18 0 0 0 0 3 Harding et al. [139] Transition state theory. -251 O_pri H_rad 300-2500 2.26e+08 1.60 0.00 19.32 *1.6 0 0 0 4 Baulch et al. [95] literature review. -252 O_pri C_methyl 300-1500 3.20e+00 3.31 0.00 12.56 0 0 0 0 3 Ma et al. [140] Transition state theory. -253 O_pri C_methyl 300-2500 2.42e+02 2.90 0.00 14.86 *1.6 0 0 0 4 Tsang [89] literature review. -254 O_pri C_rad/H2/Cs 300-2500 1.70e+06 1.44 0.00 20.27 *2 0 0 0 4 Tsang [89] literature review. -255 O_pri Cd_pri_rad 300-2500 2.42e+02 2.90 0.00 14.86 *5 0 0 0 4 Tsang [89] literature review. -256 O_pri CO_pri_rad 300-2500 1.18e+08 1.35 0.00 26.03 *5 0 0 0 4 Tsang [89] literature review. -257 O_pri O_pri_rad 200-700 2.42e-07 5.48 0.00 0.27 0 0 0 0 3 Masgrau et al. [141] Transition state theory. -258 O_pri O_rad/NonDeC 300-2000 1.74e-01 3.80 0.00 11.49 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. -259 O/H/NonDeC O_atom_triplet 300-1000 1.00e+13 0.00 0.00 4.69 *2.51 0 0 0 4 Warnatz [134] literature review -260 O/H/NonDeC CH2_triplet 300-2500 1.44e+01 3.10 0.00 6.94 *3 0 0 0 4 Tsang [90] literature review. -261 O/H/NonDeC C_methyl 300-2000 3.70e-04 4.70 0.00 5.78 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. -262 O/H/NonDeC C_rad/H2/Cs 300-2500 1.44e+01 3.10 0.00 8.94 *3 0 0 0 4 Tsang [90] literature review. -263 O/H/NonDeC C_rad/H/NonDeC 300-2500 1.45e+01 3.10 0.00 10.33 *5 0 0 0 4 Tsang [91] literature review. -264 O/H/NonDeC C_rad/Cs3 300-2500 1.51e+03 1.80 0.00 9.36 *10 0 0 0 4 Tsang [92] literature review. -265 O/H/NonDeC Cd_pri_rad 300-2500 1.44e+01 3.10 0.00 6.94 *10 0 0 0 4 Tsang [90] literature review. -266 O/H/NonDeC Ct_rad 300-2500 1.21e+12 0.00 0.00 0.00 *5 0 0 0 4 Tsang [90] literature review. -267 O/H/NonDeC O_pri_rad 300-2000 1.73e+01 3.40 0.00 -1.14 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. -268 O/H/NonDeC O_pri_rad 300-2000 1.00e+13 0.00 0.00 1.70 *3.16 0 0 0 4 Warnatz [134] literature review -301 H2O2 InChI=1/C4H9O/c1-2-3-4-5/h5H,1-4H2 600-2000 2.88e+00 3.16 0.00 0.75 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -302 H2O2 InChI=1/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3 600-2000 6.75e-01 3.42 0.00 1.43 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -303 H2O2 InChI=1/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3 600-2000 3.15e-01 3.52 0.00 1.61 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -304 H2O2 InChI=1/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3 600-2000 1.49e+00 3.39 0.00 1.40 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -305 H2O2 InChI=1/C4H9O/c1-3-4(2)5/h4-5H,1,3H2,2H3 600-2000 5.75e+00 2.94 0.00 0.46 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -306 H2O2 InChI=1/C4H9O/c1-3-4(2)5/h3-5H,1-2H3 600-2000 8.75e-01 2.91 0.00 -0.41 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -307 H2O2 InChI=1/C4H9O/c1-3-4(2)5/h5H,3H2,1-2H3 600-2000 1.73e+01 3.05 0.00 1.02 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -308 H2O2 InChI=1/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3 600-2000 3.06e-01 3.53 0.00 1.52 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -309 H2O2 InChI=1/C4H9O/c1-4(2,3)5/h5H,1H2,2-3H3 600-2000 2.10e-01 3.53 0.00 1.56 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -310 Cd_pri O2b 300-1500 7.00e+12 0.00 0.00 60.36 0 0 0 0 5 Increased rate 154 Ea by 9.6 kcal/mol (vinyl versus methyl) -311 Cd_pri O2b 500-2000 1.01e+13 0.00 0.00 61.47 *10 0 0 0 4 Increased rate 179 Ea by 9.6 kcal/mol (vinyl versus methyl) -312 Cd/H/NonDeC O2b 300-1500 7.00e+12 0.00 0.00 57.81 0 0 0 0 5 Increased rate 155 Ea by 9.6 kcal/mol (vinyl versus methyl) -313 Cd/H/NonDeC O2b 300-2500 1.99e+13 0.00 0.00 57.29 *10 0 0 0 4 Increased rate 188 Ea by 9.6 kcal/mol (vinyl versus methyl) -486 Orad_O_H O_rad/NonDeO 300-1500 1.75e+10 0.00 0.00 -3.27 0 0 0 0 5 [8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2 -500 CO_pri InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 600-2000 3.07e-02 3.95 0.00 12.22 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -501 InChI=1/C3H8/c1-3-2/h3H2,1-2H3 InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 300-2000 9.11e-07 5.11 0.00 5.69 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -502 InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha InChI=1/C3H7/c1-3-2/h3H,1-2H3 300-2000 1.06e-06 5.06 0.00 4.89 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -503 InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 300-2000 8.39e-06 4.89 0.00 4.32 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -504 InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 300-2000 1.44e-05 4.52 0.00 1.46 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -505 InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 300-2000 4.91e-06 5.07 0.00 3.66 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -506 InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 300-2000 5.83e-01 3.74 0.00 1.45 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -507 InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 300-2000 3.36e-05 4.75 0.00 4.13 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -508 InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 300-2000 1.64e-06 4.98 0.00 3.18 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -509 InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 300-2000 3.11e-06 4.97 0.00 3.64 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -510 InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 300-2000 1.19e-01 3.90 0.00 1.81 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -511 InChI=1/C2H6/c1-2/h1-2H3 InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 300-2000 3.21e-06 5.28 0.00 7.78 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -512 InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta InChI=1/C2H5/c1-2/h1H2,2H3 300-2000 1.41e-05 4.83 0.00 4.37 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -513 InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha InChI=1/C2H5/c1-2/h1H2,2H3 300-2000 4.25e-06 5.01 0.00 5.01 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -514 InChI=1/C2H6/c1-2/h1-2H3 InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 300-2000 5.07e-03 4.52 0.00 2.34 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -515 InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta InChI=1/C2H3/c1-2/h1H,2H2 300-2000 5.49e+00 3.33 0.00 0.63 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -516 InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/gamma InChI=1/C3H5/c1-3-2/h1H2,2H3 300-2000 3.11e-05 4.87 0.00 3.50 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -517 InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha InChI=1/C3H5/c1-3-2/h1H2,2H3 300-2000 1.28e-02 4.09 0.00 1.31 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -518 InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3/beta InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 300-2000 1.56e-04 4.31 0.00 3.39 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -519 InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/c 300-2000 4.85e-04 4.37 0.00 9.66 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -520 InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/c 300-2000 1.84e-03 4.02 0.00 7.92 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -521 InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 H_rad 300-2000 2.08e+07 1.84 0.00 3.03 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -522 InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/o 300-2000 7.52e-08 5.77 0.00 12.04 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections -523 O/H/NonDeC O2b 300-2000 5.00e+10 0.00 1.00 0.00 0 0 0 0 1 Estimate [W.H. Green] -524 C/H3/Cd O_rad/NonDeO 300-1500 5.78e-04 4.65 0.00 9.78 0 0 0 0 5 SSM due to lack of better value ref rate rule 525 -525 InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ O_rad/NonDeO 300-1500 5.78e-04 4.65 0.00 9.78 0 0 0 0 5 SSM CBS-QB3 calculations w/o HR corrections -526 H2O2 Cd_rad/NonDeC 300-1500 4.38e-01 3.59 0.00 -4.03 0 0 0 0 5 SSM due to lack of better value ref rate rule 527 -527 H2O2 InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 300-1500 4.38e-01 3.59 0.00 -4.03 0 0 0 0 5 SSM CBS-QB3 calculations w/o HR corrections -528 C/H2/OneDeC O_rad/NonDeO 300-1500 2.54e-04 4.59 0.00 7.16 0 0 0 0 5 SSM due to lack of better value ref rate rule 529 -529 InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 O_rad/NonDeO 300-1500 2.54e-04 4.59 0.00 7.16 0 0 0 0 5 SSM CBS-QB3 calculations w/o HR corrections -530 H2O2 Cd_pri_rad 300-1500 1.00e+00 3.52 0.00 -7.48 0 0 0 0 5 SSM due to lack of better value ref rate rule 531 -531 H2O2 InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 300-1500 1.00e+00 3.52 0.00 -7.48 0 0 0 0 5 SSM CBS-QB3 calculations w/o HR corrections -532 X_H O2b 300-2000 5.00e+10 0.00 1.00 0.00 0 0 0 0 1 Estimate [W.H. Green] -533 C_methane C2b 294-376 7.50e+12 0.00 0.00 1.05 1.6e+12 0 0 0.12 4 Matsugi et al 10.1021/jp1012494 -534 H2O2 InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 600-2000 3.50e-02 3.75 0.00 10.89 *3 0 0 2 3 MHS CBS-QB3 w/1dHR calculations -535 H2O2 O_rad/OneDe 600-2000 3.50e-02 3.75 0.00 10.89 *3 0 0 2 3 MHS CBS-QB3 w/1dHR calculations, see node 534. -536 H2O2 OOCH3 600-2000 9.20e-02 3.96 0.00 6.63 *3 0 0 2 3 MHS CBS-QB3 w/1dHR calculations -537 H2O2 O_rad/NonDeO 600-2000 9.20e-02 3.96 0.00 6.63 *3 0 0 2 3 MHS CBS-QB3 w/1dHR calculations, see node 536. -538 InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 OOCH3 600-2000 7.41e-03 4.31 0.00 8.02 *3 0 0 2 3 MRH CBS-QB3 calculations, w/1dHR corrections -539 H2O2 InChI=1/C3H5/c1-3-2/h3H,1-2H2 600-2000 1.76e-02 4.22 0.00 9.86 *3 0 0 2 3 MHS CBS-QB3 w/1dHR calculations -1001 C/H3/O H_rad 300-2000 4.51e+02 3.20 0.00 3.49 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09 -1002 InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta InChI=1/C3H7/c1-3-2/h3H,1-2H3 300-2000 2.35e-06 4.84 0.00 4.27 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +// Catherina Wijaya thesis, pg 151 -154. + +//f01_intermolecular_HA +//No. XH Y_rad Temp. A n a E0 DA Dn Da DE0 Rank Comments + +// Rough estimates + +0. X_H_or_Xrad_H Y_rad_birad 300-1500 1E+05 0 0 10 0 0 0 0 0 Default +1. X_H Y_rad_birad 300-1500 1E+05 0 0 10 0 0 0 0 0 Default +2. X_H H_rad 300-1500 2.4E+08 1.5 0.65 9.4 0 0 0 0 5 Dean, A. M. [118] +3. X_H O_atom_triplet 300-1500 1.7E+08 1.5 0.75 6.6 0 0 0 0 5 Dean, A. M. [118] +4. X_H O_pri_rad 300-1500 1.2E+06 2.0 0.50 10.1 0 0 0 0 5 Dean, A. M. [118] +5. X_H O_sec_rad 300-1500 1.4E+04 2.69 0.60 11.3 0 0 0 0 5 Dean, A. M. [118] +6. X_H C_methyl 300-1500 8.1E+05 1.87 0.65 13.0 0 0 0 0 5 Dean, A. M. [118] +7. X_H O2b 300-2000 5e+10 0.0 1 0.0 0 0 0 0 5 Estimate [W.H. Green] +8. O/H/NonDeC O2b 300-2000 5e+10 0.0 1 0.0 0 0 0 0 5 Estimate [W.H. Green] + + +// Sumathy data + +7. C/H/Cs3 C_rad/Cs3 300-1500 1.30E-01 3.71 0 6.85 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +8. C/H2/NonDeC C_rad/Cs3 300-1500 1.26E+00 3.55 0 8.31 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +9. C/H3/Cs C_rad/Cs3 300-1500 2.85E+00 3.62 0 11.20 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +10. C/H/Cs3 C_rad/H/NonDeC 300-1500 5.58E+01 3.01 0 7.34 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +11. C/H2/NonDeC C_rad/H/NonDeC 300-1500 1.52E+01 3.19 0 10.31 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +12. C/H3/Cs C_rad/H/NonDeC 300-1500 4.71E+01 3.23 0 12.27 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +13. C/H/Cs3 C_rad/H2/Cs 300-1500 4.22E+03 2.51 0 8.06 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +14. C/H2/NonDeC C_rad/H2/Cs 300-1500 1.54E+03 2.66 0 10.10 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +15. C/H3/Cs C_rad/H2/Cs 300-1500 6.59E+02 2.71 0 12.92 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +16. C/H/Cs3 C_methyl 300-1500 5.74E+05 1.83 0 6.94 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +17. C/H2/NonDeC C_methyl 300-1500 1.45E+06 1.77 0 8.53 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +18. C/H3/Cs C_methyl 300-1500 2.78E+05 1.9 0 11.05 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +19. C_methane C_methyl 300-1500 1.01E+04 2.47 0 13.96 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +20. C/H/Cs3 H_rad 300-1500 4.83E+08 1.54 0 2.98 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +21. C/H2/NonDeC H_rad 300-1500 1.30E+08 1.69 0 4.78 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +22. C/H3/Cs H_rad 300-1500 6.28E+07 1.75 0 7.51 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +23. C_methane H_rad 300-1500 3.06E+07 1.87 0 10.59 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +24. O/H/NonDeC H_rad 300-1500 8.70E+08 1.39 0 10.07 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +25. CO_pri H_rad 300-1500 5.48E+07 1.82 0 2.44 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +26. CO/H/NonDe H_rad 300-1500 8.07E+07 1.76 0 0.67 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +27. Cd_pri H_rad 300-1500 2.53E+07 1.98 0 11.78 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. Primary vinylic {Cd/H2} +28. Cd_pri H_rad 300-1500 4.53E+03 2.43 0 8.85 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. Ketene hydrogen {CCO/H2} +29. Cd_pri H_rad 300-1500 1.46E+07 2.09 0 5.49 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. Allene hydrogen {Cd/H2/Ca} +30. Cd/H/NonDeC H_rad 300-1500 2.98E+07 1.95 0 8.65 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +31. C/H3/Cd H_rad 300-1500 4.33E+05 2.38 0 2.80 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +32. C/H2/OneDeC H_rad 300-1500 6.99E+05 2.36 0 1.11 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. Primary allylic hydrogen {C/Cd/C/H2} +33. C/H2/OneDeC H_rad 300-1500 7.79E+07 1.78 0 2.11 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. Primary propergylic {C/Ct/C/H2} +34. C/H/Cs2 H_rad 300-1500 3.02E+06 2.16 0 -0.45 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. Secondary allylic hydrogen {C/Cd/C2/H} +35. C/H/Cs2 H_rad 300-1500 1.21E+08 1.72 0 -0.73 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. Secondary propergylic {C/Ct/C2/H} +36. C/H2/TwoDe H_rad 300-1500 7.09E+03 2.85 0 -1.90 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +37. Cd/H/OneDe H_rad 300-1500 1.93E+08 1.74 0 10.28 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. Dienylic {Cd/Cd/H} +38. Cd/H/OneDe H_rad 300-1500 2.18E+06 2.4 0 6.11 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. Eneynic {Cd/Ct/H} +39. Ct_H H_rad 300-1500 1.65E+08 1.85 0 26.52 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +40. C/H3/Ct H_rad 300-1500 2.70E+07 1.91 0 5.99 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +41. Cd/H/NonDeO H_rad 300-1500 9.67E+09 1.23 0 11.69 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +42. O/H/OneDe H_rad 300-1500 1.30E+11 0.82 0 7.75 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +43. Cd_pri C_methyl 300-1500 3.24E+03 2.58 0 14.04 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +44. C/H3/Cd C_methyl 300-1500 8.04E+01 2.92 0 7.16 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +45. O/H/NonDeC C_methyl 300-1500 2.54E+05 1.89 0 8.97 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +46. CO/H/NonDe C_methyl 300-1500 2.92E+04 2.29 0 5.44 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. +47. O/H/OneDe C_methyl 300-1500 9.07E+04 2.04 0 10.85 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. Olefinic alcohol {O/Cd/H} +48. O/H/OneDe H_rad 300-1500 3.30E+08 1.56 0 13.94 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. Acid O-H {O/CO/H} +49. CO/H/NonDe C_methyl 300-1500 4.53E+03 2.43 0 8.85 0 0 0 0 4 Sumathy CBS-Q calculations. Rate expression per H atom. + +// M Saeys data, are equivalent as the data of M. Sabbe who used hindered rotors in the transition state + +50. C_methane C_methyl 300-1500 6.03E+13 0 0 19.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +51. C/H3/Cs C_methyl 300-1500 2.80E+14 0 0 16.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +52. C/H3/Cs C_methyl 300-1500 6.15E+13 0 0 15.9 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +53. C/H3/Cs C_methyl 300-1500 7.71E+12 0 0 13.5 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +54. C/H2/NonDeC C_methyl 300-1500 5.02E+13 0 0 13.7 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +55. C/H/Cs3 C_methyl 300-1500 5.02E+13 0 0 11.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +56. C/H/Cs3 C_methyl 300-1500 4.42E+13 0 0 11.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +57. C/H3/Cd C_methyl 300-1500 2.62E+13 0 0 12.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +58. C/H2/OneDeC C_methyl 300-1500 2.73E+13 0 0 10.4 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +59. C/H/Cs2 C_methyl 300-1500 2.73E+13 0 0 8.9 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +60. C/H2/TwoDe C_methyl 300-1500 7.54E+13 0 0 8.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +61. C/H/Cs C_methyl 300-1500 9.32E+12 0 0 7.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +62. C/H3/Cb C_methyl 300-1500 4.90E+12 0 0 13.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +63. C/H2/OneDeC C_methyl 300-1500 1.70E+13 0 0 11.8 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +64. C/H/Cs2 C_methyl 300-1500 1.17E+13 0 0 11.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +65. C/H3/Ct C_methyl 300-1500 6.60E+13 0 0 13.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +66. C/H2/OneDeC C_methyl 300-1500 2.81E+13 0 0 11.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +67. C/H2/TwoDe C_methyl 300-1500 1.38E+14 0 0 8.5 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +68. C/H/Cs C_methyl 300-1500 3.43E+13 0 0 7.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +69. C/H/Cs2 C_methyl 300-1500 5.03E+13 0 0 9.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +70. Cd_pri C_methyl 300-1500 1.88E+14 0 0 18.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +71. Cd/H/NonDeC C_methyl 300-1500 4.43E+13 0 0 16.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +72. Cd/H/OneDe C_methyl 300-1500 5.78E+13 0 0 16.2 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +73. Cd/H/OneDe C_methyl 300-1500 2.26E+13 0 0 15.9 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +74. Cd/H/OneDe C_methyl 300-1500 4.37E+13 0 0 13.7 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +75. Ct_H C_methyl 300-1500 3.33E+12 0 0 28.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +76. Cb_H C_methyl 300-1500 1.17E+15 0 0 19.9 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +77. C/H2/NonDeC C_methyl 300-1500 9.87E+14 0 0 13.5 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +78. C/H2/NonDeC C_methyl 300-1500 4.51E+12 0 0 12.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +79. C/H/Cs3 C_methyl 300-1500 2.46E+13 0 0 11.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +80. C/H2/OneDeC C_methyl 300-1500 5.98E+13 0 0 9.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +81. C_methane H_rad 300-1500 1.87E+14 0 0 14.2 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +82. C_methane C_methyl 300-1500 6.03E+13 0 0 19.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +83. C_methane C_rad/H2/Cd 300-1500 1.53E+14 0 0 30.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +84. C_methane Cd_pri_rad 300-1500 1.59E+14 0 0 13.7 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +85. C_methane C_rad/Cs3 300-1500 1.86E+13 0 0 20.2 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +86. C/H/Cs3 H_rad 300-1500 5.31E+13 0 0 5.9 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +87. C/H/Cs3 C_methyl 300-1500 5.02E+13 0 0 11.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +88. C/H/Cs3 C_rad/H2/Cd 300-1500 5.02E+13 0 0 20.5 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +89. C/H/Cs3 Cd_pri_rad 300-1500 8.95E+13 0 0 6.2 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +90. C/H/Cs3 C_rad/Cs3 300-1500 5.43E+11 0 0 11.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +91. C/H/Cs3 C_rad/H2/Cs 300-1500 3.03E+12 0 0 12.2 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +92. C/H/Cs3 C_rad/H/NonDeC 300-1500 2.44E+12 0 0 12.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +93. C/H/Cs3 C_rad/H/OneDeC 300-1500 5.46E+12 0 0 21.7 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +94. C/H/Cs3 C_rad/Cs2 300-1500 1.10E+12 0 0 21.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +95. C/H/Cs3 Cd_rad/NonDeC 300-1500 1.02E+11 0 0 5.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +96. C/H/Cs3 Cd_rad/OneDe 300-1500 4.16E+12 0 0 13.2 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +97. C/H/Cs3 C_rad/H2/Ct 300-1500 3.14E+13 0 0 17.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +98. C/H/Cs3 C_rad/H/OneDeC 300-1500 2.53E+12 0 0 18.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +99. C/H/Cs3 C_rad/Cs2 300-1500 9.78E+11 0 0 18.4 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +100. Cd_pri H_rad 300-1500 3.39E+14 0 0 15.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +101. Cd_pri C_methyl 300-1500 1.88E+14 0 0 18.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +102. Cd_pri C_rad/H2/Cd 300-1500 5.36E+13 0 0 30.7 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +103. Cd_pri Cd_pri_rad 300-1500 1.47E+13 0 0 13.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +104. Cd_pri C_rad/Cs3 300-1500 3.93E+13 0 0 20.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +105. Cd_pri C_rad/H2/Cs 300-1500 7.82E+12 0 0 19.7 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +106. Cd_pri C_rad/H/NonDeC 300-1500 3.25E+12 0 0 20.2 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +107. Cd_pri C_rad/H/OneDeC 300-1500 1.51E+13 0 0 31.7 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +108. Cd_pri C_rad/Cs2 300-1500 3.39E+12 0 0 38.5 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +109. Cd_pri Cd_rad/NonDeC 300-1500 6.04E+13 0 0 14.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +110. Cd_pri Cd_rad/OneDe 300-1500 1.30E+13 0 0 20.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +111. Cd_pri C_rad/H2/Ct 300-1500 2.55E+13 0 0 26.8 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +112. Cd_pri C_rad/H/OneDeC 300-1500 4.41E+12 0 0 28.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +113. Cd_pri C_rad/Cs2 300-1500 3.59E+12 0 0 35.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +114. C/H3/Cd H_rad 300-1500 3.13E+13 0 0 7.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +115. C/H3/Cd C_methyl 300-1500 2.62E+13 0 0 12.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +116. C/H3/Cd C_rad/H2/Cd 300-1500 5.78E+12 0 0 21.4 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +117. C/H3/Cd Cd_pri_rad 300-1500 7.73E+12 0 0 7.5 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +118. C/H3/Cd C_rad/Cs3 300-1500 3.18E+12 0 0 11.2 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +119. C/H3/Cd C_rad/H2/Cs 300-1500 5.60E+11 0 0 12.4 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +120. C/H3/Cd C_rad/H/NonDeC 300-1500 2.87E+11 0 0 12.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +121. C/H3/Cd C_rad/H/OneDeC 300-1500 1.52E+12 0 0 21.4 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +122. C/H3/Cd C_rad/Cs2 300-1500 4.13E+11 0 0 21.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +123. C/H3/Cd Cd_rad/NonDeC 300-1500 5.52E+12 0 0 7.5 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +124. C/H3/Cd Cd_rad/OneDe 300-1500 1.95E+12 0 0 14.2 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +125. C/H3/Cd C_rad/H2/Ct 300-1500 7.58E+12 0 0 18.2 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +126. C/H3/Cd C_rad/H/OneDeC 300-1500 5.09E+11 0 0 18.5 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +127. C/H3/Cd C_rad/Cs2 300-1500 3.32E+11 0 0 18.4 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +128. H2 H_rad 300-1500 2.37E+13 0 0 9.4 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +129. H2 C_methyl 300-1500 2.95E+12 0 0 14.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +130. H2 C_rad/H2/Cd 300-1500 2.87E+12 0 0 25.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +131. H2 Cd_pri_rad 300-1500 4.49E+12 0 0 10.3 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +132. H2 C_rad/Cs3 300-1500 3.08E+11 0 0 14.8 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +133. H2 C_rad/H2/Cs 300-1500 4.57E+11 0 0 14.8 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +134. H2 C_rad/H/NonDeC 300-1500 3.04E+11 0 0 15.1 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +135. H2 C_rad/H/OneDeC 300-1500 1.82E+12 0 0 27.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +136. H2 C_rad/Cs2 300-1500 4.30E+11 0 0 27.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +137. H2 Cd_rad/NonDeC 300-1500 3.01E+12 0 0 10.6 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +138. H2 Cd_rad/OneDe 300-1500 2.37E+12 0 0 18.2 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +139. H2 C_rad/H2/Ct 300-1500 2.91E+12 0 0 23.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +140. H2 C_rad/H/OneDeC 300-1500 5.34E+11 0 0 24.0 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. +141. H2 C_rad/Cs2 300-1500 4.20E+11 0 0 24.7 0 0 0 0 4 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. Rate expression per H atom. + +// Experimental data from the NIST database + +142. C/H3/Cs O_pri_rad 300-1500 5.93E+06 1.80 0 1.431 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H) +//142. C/H3/Cs O_pri_rad 300-1500 2.92E+06 1.80 0 0.278 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) +143. C/H2/NonDeC O_pri_rad 300-1500 4.50E+05 2.00 0 -1.133 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) +144. C/H/Cs3 O_pri_rad 300-1500 1.70E+06 1.90 0 -1.451 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. +145. C/H3/Cs O_atom_triplet 300-1500 9.50E+02 3.05 0 3.123 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) +146. C/H2/NonDeC O_atom_triplet 300-1500 2.39E+04 2.71 0 2.106 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) +147. C/H/Cs3 O_atom_triplet 300-1500 3.83E+05 2.41 0 1.140 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. +148. C/H3/Cs O_rad/NonDeO 300-1500 2.80E+12 0 0 20.435 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) +149. C/H2/NonDeC O_rad/NonDeO 300-1500 2.80E+12 0 0 17.686 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) +150. C/H/Cs3 O_rad/NonDeO 300-1500 2.80E+12 0 0 16.013 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. +151. C/H3/Cs O_rad/NonDeC 300-1500 5.27E+10 0 0 7.000 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) +152. C/H2/NonDeC O_rad/NonDeC 300-1500 5.50E+10 0 0 5.000 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) +153. C/H/Cs3 O_rad/NonDeC 300-1500 1.90E+10 0 0 2.800 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. +154. C/H3/Cs O2b 300-1500 7.00E+12 0 0 50.76 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) +155. C/H2/NonDeC O2b 300-1500 7.00E+12 0 0 48.21 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H) +156. C/H/Cs3 O2b 300-1500 7.00E+12 0 0 46.06 0 0 0 0 5 Curran et al. [8] Rate expressions for H atom abstraction from fuels. +157. H2 O2b 300-800 7.25E+13 0 0 56.64 *5.0 0 0 0 4 Tsang et al. [89] literature review. +158. H2 Cd_pri_rad 200-3000 4.73E+03 2.56 0 5.03 0 0 0 0 3 Knyazev et al. [119] Transition state theory. +159. H2 Cd_pri_rad 300-3500 1.11E+04 2.48 0 7.13 0 0 0 0 3 Mebel et al. [120] Transition state theory. +160. H2 Cd_pri_rad 300-1500 1.58E+09 0.70 0 5.11 0 0 0 0 3 Weissman et al. [121] Transition state theory. +161. H2 Ct_rad 300-2500 5.4E+12 0 0 2.17 *3.16 0 0 0 4 Baulch et al. [94] literature review. +162. H2 Cb_rad 300-5000 2.86E+04 2.43 0 6.28 0 0 0 0 3 Mebel et al. [122] Transition state theory. +163. H2 CO_pri_rad 300-2500 9.0E+05 2.00 0 17.83 *5 0 0 0 4 Tsang et al. [89] literature review. +164. H2 CO_rad/NonDe 300-2500 2.06E+06 1.82 0 17.61 *3.0 0 0 0 4 Tsang et al. [89] literature review. +165. H2 O_pri_rad 200-2400 9.10E+08 1.21 0 4.71 0 0 0 0 3 Isaacson [123] Transition state theory. +166. H2 O_rad/NonDeC 300-2000 6.32E-02 4.00 0 4.91 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. +167. C_methane O2b 500-2000 9.925E+12 0 0 56.83 *10.0 0 0 0 4 Baulch et al. [95] literature review. +168. C_methane C_rad/H2/Cs 300-2500 2.16E-02 4.14 0 12.56 *2.0 0 0 0 4 Tsang et al. [89] literature review. +169. C_methane C_rad/H/NonDeC 300-2500 1.81E-04 4.40 0 10.79 *2.0 0 0 0 4 Tsang et al. [91] literature review. +170. C_methane Ct_rad 300-2500 4.53E+11 0 0 0.50 *10.0 0 0 0 4 Tsang et al. [89] literature review. +171. C_methane Cb_rad 560-1410 5.0E+11 0 0 8.60 0 0 0 0 2 Heckmann et al. [124] +172. C_methane CO_pri_rad 300-2500 1.82E+03 2.85 0 22.46 *5.0 0 0 0 4 Tsang et al. [89] literature review. +173. C_methane CO_rad/NonDe 300-2500 5.43E+02 2.88 0 21.46 *5.0 0 0 0 4 Tsang et al. [89] literature review. +174. C_methane O_pri_rad 223-2400 3.85E-01 3.95 0 0.55 0 0 0 0 3 Melissas and Truhlar [125] Transition state theory. +175. C_methane O_pri_rad 240-2500 3.93E+06 1.83 0 2.78 *1.41 0 0 0 4 Baulch et al. [95] literature review. +176. C_methane O_pri_rad 298-1510 2.55E+07 1.60 0 3.12 0 0 0 0 3 Cohen et al. [101] Transition state theory. +177. C_methane O_rad/NonDeC 300-2000 1.55E-04 5.00 0 5.58 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. +178. C_methane O_rad/NonDeO 300-2500 4.53E+10 0 0 18.58 *5.0 0 0 0 4 Tsang et al. [89] literature review. +179. C/H3/Cs O2b 500-2000 1.005E+13 0 0 51.87 *10.0 0 0 0 4 Baulch et al. [95] literature review. +180. C/H3/Cs Ct_rad 300-1500 6.02E+11 0 0 0 *3 0 0 0 4 Tsang et al. [89] literature review. +181. C/H3/Cs Cb_rad 565-1000 3.48E+10 0 0 4.44 *2.35 0 0 0.18 2 Park et al. [126] +182. C/H3/Cs CO_pri_rad 300-2500 7.82E+03 2.72 0 18.24 *5.0 0 0 0 4 Tsang et al. [89] literature review. +183. C/H3/Cs CO_rad/NonDe 300-2500 3.02E+03 2.75 0 17.53 *5.0 0 0 0 4 Tsang et al. [89] literature review. +184. C/H3/Cs O_pri_rad 250-2000 1.20E+06 2.00 0 0.86 *1.41 0 0 0 4 Baulch et al. [95] literature review. +185. C/H3/CO O_pri_rad 295-600 5.17E+05 2.20 0 1.00 0 0 0 0 3 Taylor et al. [127] Transition state theory. +186. C/H3/O C_methyl 300-2000 2.05E-04 4.90 0 6.72 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. +187. C/H3/O O_pri_rad 300-2000 8.14E+03 2.80 0 -0.42 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. +1001. C/H3/O H_rad 300-2000 4.51E+02 3.20 0 3.49 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09 +188. C/H2/NonDeC O2b 300-2500 1.985E+13 0 0 47.69 *10.0 0 0 0 4 Tsang [91] literature review. +189. C/H2/NonDeC CH2_triplet 300-2500 7.55E-01 3.46 0 7.47 *10.0 0 0 0 4 Tsang [91] literature review. +190. C/H2/NonDeC O_atom_triplet 300-2500 2.39E+04 2.71 0 2.11 *2.0 0 0 0 4 Tsang [91] literature review. +191. C/H2/NonDeC C_rad/H2/O 300-2500 3.02E+01 2.95 0 11.98 *5.0 0 0 0 4 Tsang [91] literature review. +192. C/H2/NonDeC Cd_pri_rad 300-2500 5.10E+02 3.10 0 8.82 *10.0 0 0 0 4 Tsang [91] literature review. +193. C/H2/NonDeC Ct_rad 300-2500 6.05E+11 0 0 0 *3.0 0 0 0 4 Tsang [91] literature review. +194. C/H2/NonDeC CO_pri_rad 300-2500 5.4E+06 1.90 0 17.01 *3.0 0 0 0 4 Tsang [91] literature review. +195. C/H2/NonDeC CO_rad/NonDe 300-2500 2.65E+06 2.00 0 16.24 *3.0 0 0 0 4 Tsang [91] literature review. +196. C/H2/NonDeC O_pri_rad 295-1220 3.95E+06 1.90 0 0.16 0 0 0 0 3 Cohen et al. [101] Transition state theory. +197. C/H2/NonDeC O_rad/NonDeC 300-2500 7.25E+10 0 0 4.57 *5.0 0 0 0 4 Tsang [91] literature review. +198. C/H/Cs3 O2b 300-2500 3.97E+13 0 0 43.92 *3.0 0 0 0 4 Tsang [92] literature review. +199. C/H/Cs3 O_atom_triplet 300-2500 1.57E+05 2.50 0 1.11 *2.0 0 0 0 4 Tsang [92] literature review. +200. C/H/Cs3 CH2_triplet 300-2500 1.09E+12 0 0 4.91 *5.0 0 0 0 4 Tsang [92] literature review. +201. C/H/Cs3 Cd_pri_rad 300-2500 9.04E-01 3.46 0 2.60 *5.0 0 0 0 4 Tsang [92] literature review. +202. C/H/Cs3 Ct_rad 300-2500 6.62E+11 0 0 0 *3.0 0 0 0 4 Tsang [92] literature review. +203. C/H/Cs3 CO_pri_rad 300-2500 3.43E+04 2.50 0 13.51 *5.0 0 0 0 4 Tsang [92] literature review. +204. C/H/Cs3 CO_rad/NonDe 300-2500 3.43E+04 2.50 0 13.51 *10.0 0 0 0 4 Tsang [92] literature review. +205. C/H/Cs3 O_pri_rad 298-1150 2.57E+06 1.90 0 1.45 0 0 0 0 3 Cohen et al. [101] Transition state theory. +206. C/H/Cs3 O_rad/NonDeC 300-2500 2.29E+10 0 0 2.88 *10.0 0 0 0 4 Tsang [92] literature review. +207. Cd_pri O2b 300-2500 1.792E+13 0 0 60.01 0 0 0 0 4 Hua, Ruscic, and Wang 2005, transition state theory. +//208. Cd_pri CO_birad 300-2500 3.78E+13 0 0 90.62 *5.0 0 0 0 4 Tsang [89] literature review. +209. Cd_pri O_atom_triplet 290-1510 3.78E+06 1.91 0 3.74 0 0 0 0 3 Mahmud et al. [128] Transition state theory +210. Cd_pri C_rad/H2/Cs 300-2500 1.58E+02 3.13 0 18.00 *10.0 0 0 0 4 Tsang [89] literature review. +211. Cd_pri O_pri_rad 650-1500 5.13E+12 0 0 5.94 *3.16 0 0 0 4 Baulch et al. [95] literature review. +212. Cd/H/NonDeC O_atom_triplet 300-2500 6.02E+10 0.70 0 7.63 *3.0 0 0 0 4 Tsang [93] literature review. +//213. Cd/H/NonDeC H_rad 300-2500 2.37E+00 0 0 7.31 *5.0 0 0 0 4 Tsang [93] literature review. +213. Cd/H/NonDeC H_rad 300-2500 4.09e+05 2.5 0 9.79 *4.0 0.0 0.0 0.0 4 Tsang [93] literature review. +//214. Cd/H/NonDeC C_methyl 300-2500 3.8E-01 0 0 5.98 *100.0 0 0 0 4 Tsang [93] literature review. +214. Cd/H/NonDeC C_methyl 300-2500 0.842 3.5 0.0 11.66 *6.0 0.0 0.0 0.0 4 Tsang [93] literature review. +//215. Cd/H/NonDeC Cd_pri_rad 300-2500 3.8E-01 0 0 4.99 *10.0 0 0 0 4 Tsang [93] literature review. +215. Cd/H/NonDeC Cd_pri_rad 300-2500 0.842 3.5 0.0 9.67 *6.0 0.0 0.0 0.0 4 Tsang [93] literature review. +216. Cd/H/NonDeC Ct_rad 300-2500 1.21E+12 0 0 0 *5.0 0 0 0 4 Tsang [93] literature review. +//217. Cd/H/NonDeC O_pri_rad 300-2500 1.11E+06 2.00 0 1.45 0 0 0 0 4 Tsang [93] literature review. +217. Cd/H/NonDeC O_pri_rad 300-2500 1.11E+06 2.00 0 1.45 *2 0.0 0.0 0.0 4 Tsang [93] literature review. +218. Ct_H O2b 300-2500 6.05E+12 0 0 74.52 *10.0 0 0 0 4 Tsang [89] literature review. +//219. Ct_H CO_birad 300-2500 2.41E+14 0 0 107 *10.0 0 0 0 4 Tsang [89] literature review. +220. Ct_H C_rad/H2/Cs 300-2500 1.36E+11 0 0 23.45 *5.0 0 0 0 4 Tsang [89] literature review. +221. Ct_H O_pri_rad 300-2500 7.25E+03 2.68 0 12.04 *10.0 0 0 0 4 Tsang [89] literature review. +222. Cb_H O2b 1200-1700 1.052E+13 0 0 60.01 0 0 0 0 4 Asaba et al. [129]. Data are estimated. +223. Cb_H H_rad 500-800 1.00E+08 1.80 0 16.35 0 0 0 0 4 Mebel et al. [122] RRK(M) extrapolation. +224. Cb_H H_rad 298-1000 5.02E+11 0 0 8.11 0 0 0 0 5 Nicovich et al. [130] +225. Cb_H C_rad/H2/Cs 650-770 1.05E+11 0 0 14.86 *2.0 0 0 1.19 5 Zhang et al. [131] +226. Cb_H O_pri_rad 400-1500 2.72E+07 1.42 0 1.45 *2.0 0 0 0 4 Baulch et al. [95] literature review. +227. CO_pri O2b 300-2200 2.34E+07 2.05 0 37.93 0 0 0 0 3 Michael et al. [132] Transition state theory. +228. CO_pri O_atom_triplet 250-2200 2.08E+11 0.57 0 2.76 *2.0 0 0 0 4 Baulch et al. [95] literature review. +229. CO_pri CH2_triplet 300-2500 3.02E+09 0 0 0 0 0 0 0 4 Tsang [89] literature review. +230. CO_pri C_methyl 300-2000 3.89E-08 6.10 0 1.97 *1.58 0 0 0 4 Baulch et al. [94] literature review. +231. CO_pri C_rad/H2/Cs 300-2500 2.75E+03 2.81 0 5.86 *5.0 0 0 0 4 Tsang [89] literature review. +232. CO_pri C_rad/H/NonDeC 300-2500 5.40E+10 0 0 6.96 *2.5 0 0 0 4 Tsang [91] literature review. +233. CO_pri C_rad/Cs3 300-2500 1.63E+09 0 0 3.56 *5.0 0 0 0 4 Tsang [92] literature review. +234. CO_pri Cd_pri_rad 300-2500 2.71E+03 2.81 0 5.86 *5.0 0 0 0 4 Tsang [89] literature review. +235. CO_pri CO_rad/NonDe 300-2500 9.05E+10 0 0 12.92 *10.0 0 0 0 4 Tsang [89] literature review. +236. CO_pri O_pri_rad 300-3000 1.72E+09 1.18 0 -0.45 *5.0 0 0 0 4 Baulch et al. [95] literature review. +237. CO_pri O_rad/NonDeC 300-2500 5.10E+10 0 0 2.98 *3.0 0 0 0 4 Tsang [89] literature review. +238. CO_pri O_rad/NonDeO 641-1600 2.06E+04 2.50 0 10.21 0 0 0 0 4 Eiteneer et al. [133] literature review. +239. CO/H/NonDe O2b 600-1100 3.01E+13 0 0 39.15 *10.0 0 0 0 4 Baulch et al. [95] literature review. +240. CO/H/NonDe O_atom_triplet 300-2000 5.0E+12 0 0 1.79 *2.0 0 0 0 4 Warnatz [134] literature review +241. CO/H/NonDe H_rad 300-2000 4.0E+13 0 0 4.21 *2.0 0 0 0 4 Warnatz [134] literature review +242. CO/H/NonDe C_methyl 300-1250 1.99E-06 5.64 0 2.46 *2.0 0 0 0 4 Baulch et al. [95] literature review. +243. CO/H/NonDe C_rad/H2/Cd 790-810 3.8E+11 0 0 7.21 0 0 0 0 5 Loser et al. [135] bond strength-bond length method. +244. CO/H/NonDe Cd_pri_rad 480-520 8.13E+10 0 0 3.68 0 0 0 0 5 Scherzer et al. [136] bond energy-bond order method. +//245. CO/H/NonDe O_pri_rad 295-600 2.0E+06 1.80 0 1.30 0 0 0 0 3 Taylor et al. [127] Transition state theory. +245. CO/H/NonDe O_pri_rad 295-600 2.0E+06 1.80 0 -1.30 0 0 0 0 3 Taylor et al. [127] Transition state theory. +246. CO/H/NonDe O_pri_rad 300-2000 1.0E+13 0 0 0 *2.51 0 0 0 4 Warnatz [134] literature review +247. CO/H/NonDe O_rad/NonDeO 900-1200 3.01E+12 0 0 11.92 *5.0 0 0 0 4 Baulch et al. [95] literature review. +248. O_pri O2b 300-1000 2.325E+12 0 0 74.12 0 0 0 0 5 Mayer et al. [137] Bond energy-bond order. +249. O_pri O_atom_triplet 298-1000 2.63E+09 1.20 0 17.83 0 0 0 0 3 Karach et al. [138] Transition state theory. +250. O_pri O_atom_triplet 300-2000 7.40E+04 2.60 0 15.18 0 0 0 0 3 Harding et al. [139] Transition state theory. +251. O_pri H_rad 300-2500 2.26E+08 1.60 0 19.32 *1.6 0 0 0 4 Baulch et al. [95] literature review. +252. O_pri C_methyl 300-1500 3.20E+00 3.31 0 12.56 0 0 0 0 3 Ma et al. [140] Transition state theory. +253. O_pri C_methyl 300-2500 2.42E+02 2.90 0 14.86 *1.6 0 0 0 4 Tsang [89] literature review. +254. O_pri C_rad/H2/Cs 300-2500 1.70E+06 1.44 0 20.27 *2.0 0 0 0 4 Tsang [89] literature review. +255. O_pri Cd_pri_rad 300-2500 2.42E+02 2.90 0 14.86 *5.0 0 0 0 4 Tsang [89] literature review. +256. O_pri CO_pri_rad 300-2500 1.18E+08 1.35 0 26.03 *5.0 0 0 0 4 Tsang [89] literature review. +//257. O_pri O_pri_rad 200-700 6.45E-06 5.01 0 0.61 0 0 0 0 3 Masgrau et al. [141] Transition state theory w/tunneling correction. +257. O_pri O_pri_rad 200-700 2.417E-07 5.48 0 0.274 0.0 0.0 0.0 0.0 3 Masgrau et al. [141] Transition state theory. +258. O_pri O_rad/NonDeC 300-2000 1.74E-01 3.80 0 11.49 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. +259. O/H/NonDeC O_atom_triplet 300-1000 1.0E+13 0 0 4.69 *2.51 0 0 0 4 Warnatz [134] literature review +260. O/H/NonDeC CH2_triplet 300-2500 1.44E+01 3.10 0 6.94 *3.0 0 0 0 4 Tsang [90] literature review. +261. O/H/NonDeC C_methyl 300-2000 3.70E-04 4.70 0 5.78 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. +262. O/H/NonDeC C_rad/H2/Cs 300-2500 1.44E+01 3.10 0 8.94 *3.0 0 0 0 4 Tsang [90] literature review. +//263. O/H/NonDeC C_rad/H/NonDeC 300-2500 1.45E+01 3.10 0 10.33 *5.0 0 0 0 4 Tsang [90] literature review. +263. O/H/NonDeC C_rad/H/NonDeC 300-2500 1.45E+01 3.10 0 10.33 *5.0 0 0 0 4 Tsang [91] literature review. +//264. O/H/NonDeC C_rad/Cs3 300-2500 1.51E+03 1.80 0 9.36 *10.0 0 0 0 4 Tsang [90] literature review. +264. O/H/NonDeC C_rad/Cs3 300-2500 1.51E+03 1.80 0 9.36 *10.0 0 0 0 4 Tsang [92] literature review. +265. O/H/NonDeC Cd_pri_rad 300-2500 1.44E+01 3.10 0 6.94 *10.0 0 0 0 4 Tsang [90] literature review. +266. O/H/NonDeC Ct_rad 300-2500 1.21E+12 0 0 0 *5.0 0 0 0 4 Tsang [90] literature review. +267. O/H/NonDeC O_pri_rad 300-2000 1.73E+01 3.40 0 -1.14 0 0 0 0 2 Jodkowski et al. [100] ab initio calculations. +268. O/H/NonDeC O_pri_rad 300-2000 1.0E+13 0 0 1.70 *3.16 0 0 0 4 Warnatz [134] literature review + +// (Reverse) Rates for nButanol+HO2=H2O2+radicals +301. H2O2 C_rad/H2/Cs\H2\Cs|Cs#O 600-2000 2.88E+00 3.16 0.0 0.75 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +302. H2O2 C_rad/H/Cs\H2\Cs|O/Cs 600-2000 6.75E-01 3.42 0.0 1.43 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +303. H2O2 C_rad/H/Cs\H2\Cs/Cs\H2\O 600-2000 3.145E-01 3.52 0.0 1.61 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +304. H2O2 C_rad/H/Cs\H2\Cs|H2|Cs/O 600-2000 1.485E+00 3.39 0.0 1.40 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +// (Reverse) Rates for sButanol+HO2=H2O2+radicals +305. H2O2 C_rad/H2/Cs\H2\Cs|Cs|O 600-2000 5.75E+00 2.94 0.0 0.46 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +306. H2O2 C_rad/H/Cs\H\Cs\O/Cs 600-2000 8.75E-01 2.91 0.0 -0.41 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +307. H2O2 C_rad/O/Cs/Cs\Cs 600-2000 1.73E+01 3.05 0.0 1.02 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +308. H2O2 C_rad/H2/Cs\H\Cs\Cs|O 600-2000 3.055E-01 3.53 0.0 1.52 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +// (Reverse) Rates for tButanol+HO2=H2O2+radicals +309. H2O2 C_rad/H2/Cs\Cs2\O 600-2000 2.100E-01 3.53 0.0 1.56 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +486. Orad_O_H O_rad/NonDeO 300-1500 1.75E+10 0 0 -3.275 0 0 0 0 5 [8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2 + +// Rate constants involving sulfur + +24. H2 C_rad/H2/S 300-1500 8.00E-03 4.24 0.00 13.1 0 0 0 0 4 Aaron Vandeputte GAVs +25. H2 C_rad/H/CsS 300-1500 1.43E-02 4.24 0.00 13.1 0 0 0 0 4 Aaron Vandeputte GAV +26. H2 C_rad/Cs2S 300-1500 5.76E-03 4.24 0.00 12.8 0 0 0 0 4 Aaron Vandeputte GAVs +27. H2 Cd_rad/NonDeS 300-1500 4.78E-02 4.24 0.00 5.3 0 0 0 0 4 Aaron Vandeputte GAVs +28. H2 C_rad/H/CdS 300-1500 7.89E-02 4.24 0.00 24.2 0 0 0 0 4 Aaron Vandeputte GAVs +29. H2 C_rad/CdCsS 300-1500 9.97E-03 4.24 0.00 24.2 0 0 0 0 4 Aaron Vandeputte GAVs +30. H2 C_rad/H/CtS 300-1500 4.69E-02 4.24 0.00 22.7 0 0 0 0 4 Aaron Vandeputte GAVs +31. H2 C_rad/CtCsS 300-1500 1.92E-01 4.24 0.00 23.5 0 0 0 0 4 Aaron Vandeputte GAVs +55. C_methane C_rad/H2/S 300-1500 4.52E-03 4.24 0.00 15.8 0 0 0 0 4 Aaron Vandeputte GAVs +56. C_methane C_rad/H/CsS 300-1500 8.07E-03 4.24 0.00 15.8 0 0 0 0 4 Aaron Vandeputte GAVs +57. C_methane C_rad/Cs2S 300-1500 3.26E-03 4.24 0.00 15.6 0 0 0 0 4 Aaron Vandeputte GAVs +58. C_methane Cd_rad/NonDeS 300-1500 2.70E-02 4.24 0.00 8.0 0 0 0 0 4 Aaron Vandeputte GAVs +59. C_methane C_rad/H/CdS 300-1500 4.46E-02 4.24 0.00 26.9 0 0 0 0 4 Aaron Vandeputte GAVs +60. C_methane C_rad/CdCsS 300-1500 5.64E-03 4.24 0.00 26.9 0 0 0 0 4 Aaron Vandeputte GAVs +61. C_methane C_rad/H/CtS 300-1500 2.65E-02 4.24 0.00 25.5 0 0 0 0 4 Aaron Vandeputte GAVs +62. C_methane C_rad/CtCsS 300-1500 1.08E-01 4.24 0.00 26.2 0 0 0 0 4 Aaron Vandeputte GAVs +86. C/H3/Cs C_rad/H2/S 300-1500 6.81E-03 4.24 0.00 13.4 0 0 0 0 4 Aaron Vandeputte GAVs +87. C/H3/Cs C_rad/H/CsS 300-1500 1.22E-02 4.24 0.00 13.4 0 0 0 0 4 Aaron Vandeputte GAVs +88. C/H3/Cs C_rad/Cs2S 300-1500 4.91E-03 4.24 0.00 13.2 0 0 0 0 4 Aaron Vandeputte GAVs +89. C/H3/Cs Cd_rad/NonDeS 300-1500 4.07E-02 4.24 0.00 5.7 0 0 0 0 4 Aaron Vandeputte GAVs +90. C/H3/Cs C_rad/H/CdS 300-1500 6.72E-02 4.24 0.00 24.6 0 0 0 0 4 Aaron Vandeputte GAVs +91. C/H3/Cs C_rad/CdCsS 300-1500 8.49E-03 4.24 0.00 24.6 0 0 0 0 4 Aaron Vandeputte GAVs +92. C/H3/Cs C_rad/H/CtS 300-1500 4.00E-02 4.24 0.00 23.1 0 0 0 0 4 Aaron Vandeputte GAVs +93. C/H3/Cs C_rad/CtCsS 300-1500 1.63E-01 4.24 0.00 23.9 0 0 0 0 4 Aaron Vandeputte GAVs +117. C/H2/NonDeC C_rad/H2/S 300-1500 1.56E-02 4.24 0.00 11.4 0 0 0 0 4 Aaron Vandeputte GAVs +118. C/H2/NonDeC C_rad/H/CsS 300-1500 2.79E-02 4.24 0.00 11.4 0 0 0 0 4 Aaron Vandeputte GAVs +119. C/H2/NonDeC C_rad/Cs2S 300-1500 1.12E-02 4.24 0.00 11.2 0 0 0 0 4 Aaron Vandeputte GAVs +120. C/H2/NonDeC Cd_rad/NonDeS 300-1500 9.33E-02 4.24 0.00 3.7 0 0 0 0 4 Aaron Vandeputte GAVs +121. C/H2/NonDeC C_rad/H/CdS 300-1500 1.54E-01 4.24 0.00 22.6 0 0 0 0 4 Aaron Vandeputte GAVs +122. C/H2/NonDeC C_rad/CdCsS 300-1500 1.95E-02 4.24 0.00 22.6 0 0 0 0 4 Aaron Vandeputte GAVs +123. C/H2/NonDeC C_rad/H/CtS 300-1500 9.15E-02 4.24 0.00 21.1 0 0 0 0 4 Aaron Vandeputte GAVs +124. C/H2/NonDeC C_rad/CtCsS 300-1500 3.74E-01 4.24 0.00 21.9 0 0 0 0 4 Aaron Vandeputte GAVs +148. C/H/Cs3 C_rad/H2/S 300-1500 9.40E-03 4.24 0.00 9.6 0 0 0 0 4 Aaron Vandeputte GAVs +149. C/H/Cs3 C_rad/H/CsS 300-1500 1.68E-02 4.24 0.00 9.6 0 0 0 0 4 Aaron Vandeputte GAVs +150. C/H/Cs3 C_rad/Cs2S 300-1500 6.77E-03 4.24 0.00 9.4 0 0 0 0 4 Aaron Vandeputte GAVs +151. C/H/Cs3 Cd_rad/NonDeS 300-1500 5.62E-02 4.24 0.00 1.8 0 0 0 0 4 Aaron Vandeputte GAVs +152. C/H/Cs3 C_rad/H/CdS 300-1500 9.28E-02 4.24 0.00 20.7 0 0 0 0 4 Aaron Vandeputte GAVs +153. C/H/Cs3 C_rad/CdCsS 300-1500 1.17E-02 4.24 0.00 20.7 0 0 0 0 4 Aaron Vandeputte GAVs +154. C/H/Cs3 C_rad/H/CtS 300-1500 5.52E-02 4.24 0.00 19.3 0 0 0 0 4 Aaron Vandeputte GAVs +155. C/H/Cs3 C_rad/CtCsS 300-1500 2.26E-01 4.24 0.00 20.0 0 0 0 0 4 Aaron Vandeputte GAVs +179. C/H3/Cd C_rad/H2/S 300-1500 1.40E-03 4.24 0.00 10.1 0 0 0 0 4 Aaron Vandeputte GAVs +180. C/H3/Cd C_rad/H/CsS 300-1500 2.50E-03 4.24 0.00 10.2 0 0 0 0 4 Aaron Vandeputte GAVs +181. C/H3/Cd C_rad/Cs2S 300-1500 1.01E-03 4.24 0.00 9.9 0 0 0 0 4 Aaron Vandeputte GAVs +182. C/H3/Cd Cd_rad/NonDeS 300-1500 8.35E-03 4.24 0.00 2.4 0 0 0 0 4 Aaron Vandeputte GAVs +183. C/H3/Cd C_rad/H/CdS 300-1500 1.38E-02 4.24 0.00 21.3 0 0 0 0 4 Aaron Vandeputte GAVs +184. C/H3/Cd C_rad/CdCsS 300-1500 1.74E-03 4.24 0.00 21.3 0 0 0 0 4 Aaron Vandeputte GAVs +185. C/H3/Cd C_rad/H/CtS 300-1500 8.20E-03 4.24 0.00 19.8 0 0 0 0 4 Aaron Vandeputte GAVs +186. C/H3/Cd C_rad/CtCsS 300-1500 3.35E-02 4.24 0.00 20.6 0 0 0 0 4 Aaron Vandeputte GAVs +210. C/H2/CdCs C_rad/H2/S 300-1500 5.55E-03 4.24 0.00 8.8 0 0 0 0 4 Aaron Vandeputte GAVs +211. C/H2/CdCs C_rad/H/CsS 300-1500 9.91E-03 4.24 0.00 8.8 0 0 0 0 4 Aaron Vandeputte GAVs +212. C/H2/CdCs C_rad/Cs2S 300-1500 4.00E-03 4.24 0.00 8.6 0 0 0 0 4 Aaron Vandeputte GAVs +213. C/H2/CdCs Cd_rad/NonDeS 300-1500 3.32E-02 4.24 0.00 1.1 0 0 0 0 4 Aaron Vandeputte GAVs +214. C/H2/CdCs C_rad/H/CdS 300-1500 5.47E-02 4.24 0.00 20.0 0 0 0 0 4 Aaron Vandeputte GAVs +215. C/H2/CdCs C_rad/CdCsS 300-1500 6.92E-03 4.24 0.00 20.0 0 0 0 0 4 Aaron Vandeputte GAVs +216. C/H2/CdCs C_rad/H/CtS 300-1500 3.25E-02 4.24 0.00 18.5 0 0 0 0 4 Aaron Vandeputte GAVs +217. C/H2/CdCs C_rad/CtCsS 300-1500 1.33E-01 4.24 0.00 19.3 0 0 0 0 4 Aaron Vandeputte GAVs +241. C/H/Cs2Cd C_rad/H2/S 300-1500 5.97E-03 4.24 0.00 7.7 0 0 0 0 4 Aaron Vandeputte GAVs +242. C/H/Cs2Cd C_rad/H/CsS 300-1500 1.07E-02 4.24 0.00 7.7 0 0 0 0 4 Aaron Vandeputte GAVs +243. C/H/Cs2Cd C_rad/Cs2S 300-1500 4.30E-03 4.24 0.00 7.5 0 0 0 0 4 Aaron Vandeputte GAVs +244. C/H/Cs2Cd Cd_rad/NonDeS 300-1500 3.57E-02 4.24 0.00 -0.1 0 0 0 0 4 Aaron Vandeputte GAVs +245. C/H/Cs2Cd C_rad/H/CdS 300-1500 5.89E-02 4.24 0.00 18.8 0 0 0 0 4 Aaron Vandeputte GAVs +246. C/H/Cs2Cd C_rad/CdCsS 300-1500 7.45E-03 4.24 0.00 18.8 0 0 0 0 4 Aaron Vandeputte GAVs +247. C/H/Cs2Cd C_rad/H/CtS 300-1500 3.50E-02 4.24 0.00 17.4 0 0 0 0 4 Aaron Vandeputte GAVs +248. C/H/Cs2Cd C_rad/CtCsS 300-1500 1.43E-01 4.24 0.00 18.2 0 0 0 0 4 Aaron Vandeputte GAVs +272. C/H2/CdCd C_rad/H2/S 300-1500 7.54E-03 4.24 0.00 7.2 0 0 0 0 4 Aaron Vandeputte GAVs +273. C/H2/CdCd C_rad/H/CsS 300-1500 1.35E-02 4.24 0.00 7.2 0 0 0 0 4 Aaron Vandeputte GAVs +274. C/H2/CdCd C_rad/Cs2S 300-1500 5.43E-03 4.24 0.00 7.0 0 0 0 0 4 Aaron Vandeputte GAVs +275. C/H2/CdCd Cd_rad/NonDeS 300-1500 4.50E-02 4.24 0.00 -0.6 0 0 0 0 4 Aaron Vandeputte GAVs +276. C/H2/CdCd C_rad/H/CdS 300-1500 7.44E-02 4.24 0.00 18.3 0 0 0 0 4 Aaron Vandeputte GAVs +277. C/H2/CdCd C_rad/CdCsS 300-1500 9.40E-03 4.24 0.00 18.3 0 0 0 0 4 Aaron Vandeputte GAVs +278. C/H2/CdCd C_rad/H/CtS 300-1500 4.42E-02 4.24 0.00 16.9 0 0 0 0 4 Aaron Vandeputte GAVs +279. C/H2/CdCd C_rad/CtCsS 300-1500 1.81E-01 4.24 0.00 17.7 0 0 0 0 4 Aaron Vandeputte GAVs +303. C/H/CdCd C_rad/H2/S 300-1500 6.07E-03 4.24 0.00 6.1 0 0 0 0 4 Aaron Vandeputte GAVs +304. C/H/CdCd C_rad/H/CsS 300-1500 1.08E-02 4.24 0.00 6.2 0 0 0 0 4 Aaron Vandeputte GAVs +305. C/H/CdCd C_rad/Cs2S 300-1500 4.37E-03 4.24 0.00 5.9 0 0 0 0 4 Aaron Vandeputte GAVs +306. C/H/CdCd Cd_rad/NonDeS 300-1500 3.63E-02 4.24 0.00 -1.6 0 0 0 0 4 Aaron Vandeputte GAVs +307. C/H/CdCd C_rad/H/CdS 300-1500 5.98E-02 4.24 0.00 17.3 0 0 0 0 4 Aaron Vandeputte GAVs +308. C/H/CdCd C_rad/CdCsS 300-1500 7.56E-03 4.24 0.00 17.3 0 0 0 0 4 Aaron Vandeputte GAVs +309. C/H/CdCd C_rad/H/CtS 300-1500 3.56E-02 4.24 0.00 15.8 0 0 0 0 4 Aaron Vandeputte GAVs +310. C/H/CdCd C_rad/CtCsS 300-1500 1.45E-01 4.24 0.00 16.6 0 0 0 0 4 Aaron Vandeputte GAVs +334. C/H3/Ct C_rad/H2/S 300-1500 3.88E-03 4.24 0.00 10.7 0 0 0 0 4 Aaron Vandeputte GAVs +335. C/H3/Ct C_rad/H/CsS 300-1500 6.93E-03 4.24 0.00 10.7 0 0 0 0 4 Aaron Vandeputte GAVs +336. C/H3/Ct C_rad/Cs2S 300-1500 2.79E-03 4.24 0.00 10.5 0 0 0 0 4 Aaron Vandeputte GAVs +337. C/H3/Ct Cd_rad/NonDeS 300-1500 2.32E-02 4.24 0.00 2.9 0 0 0 0 4 Aaron Vandeputte GAVs +338. C/H3/Ct C_rad/H/CdS 300-1500 3.83E-02 4.24 0.00 21.8 0 0 0 0 4 Aaron Vandeputte GAVs +339. C/H3/Ct C_rad/CdCsS 300-1500 4.83E-03 4.24 0.00 21.8 0 0 0 0 4 Aaron Vandeputte GAVs +340. C/H3/Ct C_rad/H/CtS 300-1500 2.27E-02 4.24 0.00 20.4 0 0 0 0 4 Aaron Vandeputte GAVs +341. C/H3/Ct C_rad/CtCsS 300-1500 9.30E-02 4.24 0.00 21.2 0 0 0 0 4 Aaron Vandeputte GAVs +365. C/H2/CtCs C_rad/H2/S 300-1500 5.30E-03 4.24 0.00 9.2 0 0 0 0 4 Aaron Vandeputte GAVs +366. C/H2/CtCs C_rad/H/CsS 300-1500 9.46E-03 4.24 0.00 9.2 0 0 0 0 4 Aaron Vandeputte GAVs +367. C/H2/CtCs C_rad/Cs2S 300-1500 3.82E-03 4.24 0.00 9.0 0 0 0 0 4 Aaron Vandeputte GAVs +368. C/H2/CtCs Cd_rad/NonDeS 300-1500 3.17E-02 4.24 0.00 1.4 0 0 0 0 4 Aaron Vandeputte GAVs +369. C/H2/CtCs C_rad/H/CdS 300-1500 5.23E-02 4.24 0.00 20.4 0 0 0 0 4 Aaron Vandeputte GAVs +370. C/H2/CtCs C_rad/CdCsS 300-1500 6.60E-03 4.24 0.00 20.4 0 0 0 0 4 Aaron Vandeputte GAVs +371. C/H2/CtCs C_rad/H/CtS 300-1500 3.11E-02 4.24 0.00 18.9 0 0 0 0 4 Aaron Vandeputte GAVs +372. C/H2/CtCs C_rad/CtCsS 300-1500 1.27E-01 4.24 0.00 19.7 0 0 0 0 4 Aaron Vandeputte GAVs +396. C/H/Cs2Ct C_rad/H2/S 300-1500 9.47E-03 4.24 0.00 7.7 0 0 0 0 4 Aaron Vandeputte GAVs +397. C/H/Cs2Ct C_rad/H/CsS 300-1500 1.69E-02 4.24 0.00 7.8 0 0 0 0 4 Aaron Vandeputte GAVs +398. C/H/Cs2Ct C_rad/Cs2S 300-1500 6.82E-03 4.24 0.00 7.5 0 0 0 0 4 Aaron Vandeputte GAVs +399. C/H/Cs2Ct Cd_rad/NonDeS 300-1500 5.66E-02 4.24 0.00 0.0 0 0 0 0 4 Aaron Vandeputte GAVs +400. C/H/Cs2Ct C_rad/H/CdS 300-1500 9.34E-02 4.24 0.00 18.9 0 0 0 0 4 Aaron Vandeputte GAVs +401. C/H/Cs2Ct C_rad/CdCsS 300-1500 1.18E-02 4.24 0.00 18.9 0 0 0 0 4 Aaron Vandeputte GAVs +402. C/H/Cs2Ct C_rad/H/CtS 300-1500 5.55E-02 4.24 0.00 17.4 0 0 0 0 4 Aaron Vandeputte GAVs +403. C/H/Cs2Ct C_rad/CtCsS 300-1500 2.27E-01 4.24 0.00 18.2 0 0 0 0 4 Aaron Vandeputte GAVs +427. C/H2/CtCt C_rad/H2/S 300-1500 6.74E-03 4.24 0.00 7.3 0 0 0 0 4 Aaron Vandeputte GAVs +428. C/H2/CtCt C_rad/H/CsS 300-1500 1.20E-02 4.24 0.00 7.3 0 0 0 0 4 Aaron Vandeputte GAVs +429. C/H2/CtCt C_rad/Cs2S 300-1500 4.86E-03 4.24 0.00 7.1 0 0 0 0 4 Aaron Vandeputte GAVs +430. C/H2/CtCt Cd_rad/NonDeS 300-1500 4.03E-02 4.24 0.00 -0.5 0 0 0 0 4 Aaron Vandeputte GAVs +431. C/H2/CtCt C_rad/H/CdS 300-1500 6.65E-02 4.24 0.00 18.5 0 0 0 0 4 Aaron Vandeputte GAVs +432. C/H2/CtCt C_rad/CdCsS 300-1500 8.40E-03 4.24 0.00 18.5 0 0 0 0 4 Aaron Vandeputte GAVs +433. C/H2/CtCt C_rad/H/CtS 300-1500 3.95E-02 4.24 0.00 17.0 0 0 0 0 4 Aaron Vandeputte GAVs +434. C/H2/CtCt C_rad/CtCsS 300-1500 1.62E-01 4.24 0.00 17.8 0 0 0 0 4 Aaron Vandeputte GAVs +458. C/H/CtCt C_rad/H2/S 300-1500 7.43E-03 4.24 0.00 6.2 0 0 0 0 4 Aaron Vandeputte GAVs +459. C/H/CtCt C_rad/H/CsS 300-1500 1.33E-02 4.24 0.00 6.2 0 0 0 0 4 Aaron Vandeputte GAVs +460. C/H/CtCt C_rad/Cs2S 300-1500 5.35E-03 4.24 0.00 6.0 0 0 0 0 4 Aaron Vandeputte GAVs +461. C/H/CtCt Cd_rad/NonDeS 300-1500 4.44E-02 4.24 0.00 -1.5 0 0 0 0 4 Aaron Vandeputte GAVs +462. C/H/CtCt C_rad/H/CdS 300-1500 7.33E-02 4.24 0.00 17.4 0 0 0 0 4 Aaron Vandeputte GAVs +463. C/H/CtCt C_rad/CdCsS 300-1500 9.26E-03 4.24 0.00 17.4 0 0 0 0 4 Aaron Vandeputte GAVs +464. C/H/CtCt C_rad/H/CtS 300-1500 4.36E-02 4.24 0.00 15.9 0 0 0 0 4 Aaron Vandeputte GAVs +465. C/H/CtCt C_rad/CtCsS 300-1500 1.78E-01 4.24 0.00 16.7 0 0 0 0 4 Aaron Vandeputte GAVs +489. C/H3/Cb C_rad/H2/S 300-1500 1.25E-03 4.24 0.00 12.0 0 0 0 0 4 Aaron Vandeputte GAVs +490. C/H3/Cb C_rad/H/CsS 300-1500 2.23E-03 4.24 0.00 12.0 0 0 0 0 4 Aaron Vandeputte GAVs +491. C/H3/Cb C_rad/Cs2S 300-1500 8.98E-04 4.24 0.00 11.8 0 0 0 0 4 Aaron Vandeputte GAVs +492. C/H3/Cb Cd_rad/NonDeS 300-1500 7.45E-03 4.24 0.00 4.2 0 0 0 0 4 Aaron Vandeputte GAVs +493. C/H3/Cb C_rad/H/CdS 300-1500 1.23E-02 4.24 0.00 23.2 0 0 0 0 4 Aaron Vandeputte GAVs +494. C/H3/Cb C_rad/CdCsS 300-1500 1.55E-03 4.24 0.00 23.2 0 0 0 0 4 Aaron Vandeputte GAVs +495. C/H3/Cb C_rad/H/CtS 300-1500 7.31E-03 4.24 0.00 21.7 0 0 0 0 4 Aaron Vandeputte GAVs +496. C/H3/Cb C_rad/CtCsS 300-1500 2.99E-02 4.24 0.00 22.5 0 0 0 0 4 Aaron Vandeputte GAVs +520. C/H2/CbCs C_rad/H2/S 300-1500 1.84E-03 4.24 0.00 10.2 0 0 0 0 4 Aaron Vandeputte GAVs +521. C/H2/CbCs C_rad/H/CsS 300-1500 3.29E-03 4.24 0.00 10.2 0 0 0 0 4 Aaron Vandeputte GAVs +522. C/H2/CbCs C_rad/Cs2S 300-1500 1.33E-03 4.24 0.00 10.0 0 0 0 0 4 Aaron Vandeputte GAVs +523. C/H2/CbCs Cd_rad/NonDeS 300-1500 1.10E-02 4.24 0.00 2.5 0 0 0 0 4 Aaron Vandeputte GAVs +524. C/H2/CbCs C_rad/H/CdS 300-1500 1.82E-02 4.24 0.00 21.4 0 0 0 0 4 Aaron Vandeputte GAVs +525. C/H2/CbCs C_rad/CdCsS 300-1500 2.29E-03 4.24 0.00 21.4 0 0 0 0 4 Aaron Vandeputte GAVs +526. C/H2/CbCs C_rad/H/CtS 300-1500 1.08E-02 4.24 0.00 19.9 0 0 0 0 4 Aaron Vandeputte GAVs +527. C/H2/CbCs C_rad/CtCsS 300-1500 4.41E-02 4.24 0.00 20.7 0 0 0 0 4 Aaron Vandeputte GAVs +551. C/H/Cs2Cb C_rad/H2/S 300-1500 1.27E-03 4.24 0.00 9.1 0 0 0 0 4 Aaron Vandeputte GAVs +552. C/H/Cs2Cb C_rad/H/CsS 300-1500 2.28E-03 4.24 0.00 9.1 0 0 0 0 4 Aaron Vandeputte GAVs +553. C/H/Cs2Cb C_rad/Cs2S 300-1500 9.18E-04 4.24 0.00 8.9 0 0 0 0 4 Aaron Vandeputte GAVs +554. C/H/Cs2Cb Cd_rad/NonDeS 300-1500 7.62E-03 4.24 0.00 1.3 0 0 0 0 4 Aaron Vandeputte GAVs +555. C/H/Cs2Cb C_rad/H/CdS 300-1500 1.26E-02 4.24 0.00 20.3 0 0 0 0 4 Aaron Vandeputte GAVs +556. C/H/Cs2Cb C_rad/CdCsS 300-1500 1.59E-03 4.24 0.00 20.3 0 0 0 0 4 Aaron Vandeputte GAVs +557. C/H/Cs2Cb C_rad/H/CtS 300-1500 7.48E-03 4.24 0.00 18.8 0 0 0 0 4 Aaron Vandeputte GAVs +558. C/H/Cs2Cb C_rad/CtCsS 300-1500 3.06E-02 4.24 0.00 19.6 0 0 0 0 4 Aaron Vandeputte GAVs +582. Cd_pri C_rad/H2/S 300-1500 6.55E-03 4.24 0.00 16.2 0 0 0 0 4 Aaron Vandeputte GAVs +583. Cd_pri C_rad/H/CsS 300-1500 1.17E-02 4.24 0.00 16.2 0 0 0 0 4 Aaron Vandeputte GAVs +584. Cd_pri C_rad/Cs2S 300-1500 4.72E-03 4.24 0.00 16.0 0 0 0 0 4 Aaron Vandeputte GAVs +585. Cd_pri Cd_rad/NonDeS 300-1500 3.91E-02 4.24 0.00 8.4 0 0 0 0 4 Aaron Vandeputte GAVs +586. Cd_pri C_rad/H/CdS 300-1500 6.46E-02 4.24 0.00 27.3 0 0 0 0 4 Aaron Vandeputte GAVs +587. Cd_pri C_rad/CdCsS 300-1500 8.17E-03 4.24 0.00 27.3 0 0 0 0 4 Aaron Vandeputte GAVs +588. Cd_pri C_rad/H/CtS 300-1500 3.84E-02 4.24 0.00 25.9 0 0 0 0 4 Aaron Vandeputte GAVs +589. Cd_pri C_rad/CtCsS 300-1500 1.57E-01 4.24 0.00 26.6 0 0 0 0 4 Aaron Vandeputte GAVs +613. Cd/H/NonDeC C_rad/H2/S 300-1500 1.01E-02 4.24 0.00 13.9 0 0 0 0 4 Aaron Vandeputte GAVs +614. Cd/H/NonDeC C_rad/H/CsS 300-1500 1.80E-02 4.24 0.00 13.9 0 0 0 0 4 Aaron Vandeputte GAVs +615. Cd/H/NonDeC C_rad/Cs2S 300-1500 7.25E-03 4.24 0.00 13.7 0 0 0 0 4 Aaron Vandeputte GAVs +616. Cd/H/NonDeC Cd_rad/NonDeS 300-1500 6.01E-02 4.24 0.00 6.1 0 0 0 0 4 Aaron Vandeputte GAVs +617. Cd/H/NonDeC C_rad/H/CdS 300-1500 9.93E-02 4.24 0.00 25.1 0 0 0 0 4 Aaron Vandeputte GAVs +618. Cd/H/NonDeC C_rad/CdCsS 300-1500 1.25E-02 4.24 0.00 25.1 0 0 0 0 4 Aaron Vandeputte GAVs +619. Cd/H/NonDeC C_rad/H/CtS 300-1500 5.90E-02 4.24 0.00 23.6 0 0 0 0 4 Aaron Vandeputte GAVs +620. Cd/H/NonDeC C_rad/CtCsS 300-1500 2.41E-01 4.24 0.00 24.4 0 0 0 0 4 Aaron Vandeputte GAVs +644. Cd/H/Cd C_rad/H2/S 300-1500 6.75E-03 4.24 0.00 13.8 0 0 0 0 4 Aaron Vandeputte GAVs +645. Cd/H/Cd C_rad/H/CsS 300-1500 1.21E-02 4.24 0.00 13.8 0 0 0 0 4 Aaron Vandeputte GAVs +646. Cd/H/Cd C_rad/Cs2S 300-1500 4.86E-03 4.24 0.00 13.5 0 0 0 0 4 Aaron Vandeputte GAVs +647. Cd/H/Cd Cd_rad/NonDeS 300-1500 4.04E-02 4.24 0.00 6.0 0 0 0 0 4 Aaron Vandeputte GAVs +648. Cd/H/Cd C_rad/H/CdS 300-1500 6.66E-02 4.24 0.00 24.9 0 0 0 0 4 Aaron Vandeputte GAVs +649. Cd/H/Cd C_rad/CdCsS 300-1500 8.42E-03 4.24 0.00 24.9 0 0 0 0 4 Aaron Vandeputte GAVs +650. Cd/H/Cd C_rad/H/CtS 300-1500 3.96E-02 4.24 0.00 23.4 0 0 0 0 4 Aaron Vandeputte GAVs +651. Cd/H/Cd C_rad/CtCsS 300-1500 1.62E-01 4.24 0.00 24.2 0 0 0 0 4 Aaron Vandeputte GAVs +675. Cb_H C_rad/H2/S 300-1500 7.47E-03 4.24 0.00 18.1 0 0 0 0 4 Aaron Vandeputte GAVs +676. Cb_H C_rad/H/CsS 300-1500 1.33E-02 4.24 0.00 18.1 0 0 0 0 4 Aaron Vandeputte GAVs +677. Cb_H C_rad/Cs2S 300-1500 5.38E-03 4.24 0.00 17.8 0 0 0 0 4 Aaron Vandeputte GAVs +678. Cb_H Cd_rad/NonDeS 300-1500 4.46E-02 4.24 0.00 10.3 0 0 0 0 4 Aaron Vandeputte GAVs +679. Cb_H C_rad/H/CdS 300-1500 7.37E-02 4.24 0.00 29.2 0 0 0 0 4 Aaron Vandeputte GAVs +680. Cb_H C_rad/CdCsS 300-1500 9.31E-03 4.24 0.00 29.2 0 0 0 0 4 Aaron Vandeputte GAVs +681. Cb_H C_rad/H/CtS 300-1500 4.38E-02 4.24 0.00 27.7 0 0 0 0 4 Aaron Vandeputte GAVs +682. Cb_H C_rad/CtCsS 300-1500 1.79E-01 4.24 0.00 28.5 0 0 0 0 4 Aaron Vandeputte GAVs +706 Cd/H/Ct C_rad/H2/S 300-1500 4.98E-03 4.24 0.00 11.4 0 0 0 0 4 Aaron Vandeputte GAVs +707 Cd/H/Ct C_rad/H/CsS 300-1500 8.89E-03 4.24 0.00 11.4 0 0 0 0 4 Aaron Vandeputte GAVs +708 Cd/H/Ct C_rad/Cs2S 300-1500 3.59E-03 4.24 0.00 11.2 0 0 0 0 4 Aaron Vandeputte GAVs +709 Cd/H/Ct Cd_rad/NonDeS 300-1500 2.98E-02 4.24 0.00 3.6 0 0 0 0 4 Aaron Vandeputte GAVs +710 Cd/H/Ct C_rad/H/CdS 300-1500 4.91E-02 4.24 0.00 22.5 0 0 0 0 4 Aaron Vandeputte GAVs +711 Cd/H/Ct C_rad/CdCsS 300-1500 6.21E-03 4.24 0.00 22.5 0 0 0 0 4 Aaron Vandeputte GAVs +712 Cd/H/Ct C_rad/H/CtS 300-1500 2.92E-02 4.24 0.00 21.1 0 0 0 0 4 Aaron Vandeputte GAVs +713 Cd/H/Ct C_rad/CtCsS 300-1500 1.19E-01 4.24 0.00 21.8 0 0 0 0 4 Aaron Vandeputte GAVs +714 C/H3/S H_rad 300-1500 1.77E-01 4.24 0.00 3.7 0 0 0 0 4 Aaron Vandeputte GAVs +715 C/H3/S C_methyl 300-1500 5.11E-03 4.24 0.00 5.9 0 0 0 0 4 Aaron Vandeputte GAVs +716 C/H3/S C_rad/H2/Cs 300-1500 1.04E-03 4.24 0.00 7.3 0 0 0 0 4 Aaron Vandeputte GAVs +717 C/H3/S C_rad/H/NonDeC 300-1500 2.75E-03 4.24 0.00 8.1 0 0 0 0 4 Aaron Vandeputte GAVs +718 C/H3/S C_rad/Cs3 300-1500 1.44E-03 4.24 0.00 8.1 0 0 0 0 4 Aaron Vandeputte GAVs +719 C/H3/S C_rad/H2/Cd 300-1500 1.07E-02 4.24 0.00 18.7 0 0 0 0 4 Aaron Vandeputte GAVs +720 C/H3/S C_rad/H/CdCs 300-1500 8.46E-03 4.24 0.00 20.4 0 0 0 0 4 Aaron Vandeputte GAVs +721 C/H3/S C_rad/CdCs2 300-1500 2.31E-03 4.24 0.00 20.9 0 0 0 0 4 Aaron Vandeputte GAVs +722 C/H3/S C_rad/H/CdCd 300-1500 3.41E-02 4.24 0.00 28.7 0 0 0 0 4 Aaron Vandeputte GAVs +723 C/H3/S C_rad/CdCdCs 300-1500 3.02E-03 4.24 0.00 29.1 0 0 0 0 4 Aaron Vandeputte GAVs +724 C/H3/S C_rad/H2/Ct 300-1500 4.88E-03 4.24 0.00 14.9 0 0 0 0 4 Aaron Vandeputte GAVs +725 C/H3/S C_rad/H/CtCs 300-1500 2.03E-03 4.24 0.00 16.4 0 0 0 0 4 Aaron Vandeputte GAVs +726 C/H3/S C_rad/CtCs2 300-1500 1.44E-03 4.24 0.00 17.3 0 0 0 0 4 Aaron Vandeputte GAVs +727 C/H3/S C_rad/H/CtCt 300-1500 1.03E-02 4.24 0.00 22.9 0 0 0 0 4 Aaron Vandeputte GAVs +728 C/H3/S C_rad/CtCtCs 300-1500 5.08E-04 4.24 0.00 24.0 0 0 0 0 4 Aaron Vandeputte GAVs +729 C/H3/S C_rad/H2/Cb 300-1500 1.05E-02 4.24 0.00 16.5 0 0 0 0 4 Aaron Vandeputte GAVs +730 C/H3/S C_rad/H/CbCs 300-1500 5.38E-03 4.24 0.00 17.4 0 0 0 0 4 Aaron Vandeputte GAVs +731 C/H3/S C_rad/CbCs2 300-1500 2.56E-04 4.24 0.00 17.0 0 0 0 0 4 Aaron Vandeputte GAVs +732 C/H3/S Cd_pri_rad 300-1500 4.81E-03 4.24 0.00 1.3 0 0 0 0 4 Aaron Vandeputte GAVs +733 C/H3/S Cd_rad/NonDeC 300-1500 4.76E-03 4.24 0.00 2.1 0 0 0 0 4 Aaron Vandeputte GAVs +734 C/H3/S Cd_rad/Cd 300-1500 2.27E-03 4.24 0.00 9.0 0 0 0 0 4 Aaron Vandeputte GAVs +735 C/H3/S Cb_rad 300-1500 5.72E-03 4.24 0.00 -1.5 0 0 0 0 4 Aaron Vandeputte GAVs +736 C/H3/S Cd_rad/Ct 300-1500 4.87E-04 4.24 0.00 6.2 0 0 0 0 4 Aaron Vandeputte GAVs +737 C/H3/S C_rad/H2/S 300-1500 1.65E-03 4.24 0.00 11.2 0 0 0 0 4 Aaron Vandeputte GAVs +738 C/H3/S C_rad/H/CsS 300-1500 2.94E-03 4.24 0.00 11.2 0 0 0 0 4 Aaron Vandeputte GAVs +739 C/H3/S C_rad/Cs2S 300-1500 1.19E-03 4.24 0.00 11.0 0 0 0 0 4 Aaron Vandeputte GAVs +740 C/H3/S Cd_rad/NonDeS 300-1500 9.86E-03 4.24 0.00 3.4 0 0 0 0 4 Aaron Vandeputte GAVs +741 C/H3/S C_rad/H/CdS 300-1500 1.63E-02 4.24 0.00 22.3 0 0 0 0 4 Aaron Vandeputte GAVs +742 C/H3/S C_rad/CdCsS 300-1500 2.06E-03 4.24 0.00 22.3 0 0 0 0 4 Aaron Vandeputte GAVs +743 C/H3/S C_rad/H/CtS 300-1500 9.67E-03 4.24 0.00 20.9 0 0 0 0 4 Aaron Vandeputte GAVs +744 C/H3/S C_rad/CtCsS 300-1500 3.95E-02 4.24 0.00 21.6 0 0 0 0 4 Aaron Vandeputte GAVs +745 C/H2/CsS H_rad 300-1500 4.87E-01 4.24 0.00 2.3 0 0 0 0 4 Aaron Vandeputte GAVs +746 C/H2/CsS C_methyl 300-1500 1.41E-02 4.24 0.00 4.4 0 0 0 0 4 Aaron Vandeputte GAVs +747 C/H2/CsS C_rad/H2/Cs 300-1500 2.87E-03 4.24 0.00 5.8 0 0 0 0 4 Aaron Vandeputte GAVs +748 C/H2/CsS C_rad/H/NonDeC 300-1500 7.59E-03 4.24 0.00 6.7 0 0 0 0 4 Aaron Vandeputte GAVs +749 C/H2/CsS C_rad/Cs3 300-1500 3.98E-03 4.24 0.00 6.7 0 0 0 0 4 Aaron Vandeputte GAVs +750 C/H2/CsS C_rad/H2/Cd 300-1500 2.96E-02 4.24 0.00 17.2 0 0 0 0 4 Aaron Vandeputte GAVs +751 C/H2/CsS C_rad/H/CdCs 300-1500 2.33E-02 4.24 0.00 19.0 0 0 0 0 4 Aaron Vandeputte GAVs +752 C/H2/CsS C_rad/CdCs2 300-1500 6.38E-03 4.24 0.00 19.4 0 0 0 0 4 Aaron Vandeputte GAVs +753 C/H2/CsS C_rad/H/CdCd 300-1500 9.39E-02 4.24 0.00 27.2 0 0 0 0 4 Aaron Vandeputte GAVs +754 C/H2/CsS C_rad/CdCdCs 300-1500 8.34E-03 4.24 0.00 27.7 0 0 0 0 4 Aaron Vandeputte GAVs +755 C/H2/CsS C_rad/H2/Ct 300-1500 1.35E-02 4.24 0.00 13.4 0 0 0 0 4 Aaron Vandeputte GAVs +756 C/H2/CsS C_rad/H/CtCs 300-1500 5.60E-03 4.24 0.00 15.0 0 0 0 0 4 Aaron Vandeputte GAVs +757 C/H2/CsS C_rad/CtCs2 300-1500 3.97E-03 4.24 0.00 15.8 0 0 0 0 4 Aaron Vandeputte GAVs +758 C/H2/CsS C_rad/H/CtCt 300-1500 2.85E-02 4.24 0.00 21.5 0 0 0 0 4 Aaron Vandeputte GAVs +759 C/H2/CsS C_rad/CtCtCs 300-1500 1.40E-03 4.24 0.00 22.5 0 0 0 0 4 Aaron Vandeputte GAVs +760 C/H2/CsS C_rad/H2/Cb 300-1500 2.89E-02 4.24 0.00 15.1 0 0 0 0 4 Aaron Vandeputte GAVs +761 C/H2/CsS C_rad/H/CbCs 300-1500 1.48E-02 4.24 0.00 15.9 0 0 0 0 4 Aaron Vandeputte GAVs +762 C/H2/CsS C_rad/CbCs2 300-1500 7.07E-04 4.24 0.00 15.5 0 0 0 0 4 Aaron Vandeputte GAVs +763 C/H2/CsS Cd_pri_rad 300-1500 1.33E-02 4.24 0.00 -0.2 0 0 0 0 4 Aaron Vandeputte GAVs +764 C/H2/CsS Cd_rad/NonDeC 300-1500 1.31E-02 4.24 0.00 0.7 0 0 0 0 4 Aaron Vandeputte GAVs +765 C/H2/CsS Cd_rad/Cd 300-1500 6.26E-03 4.24 0.00 7.5 0 0 0 0 4 Aaron Vandeputte GAVs +766 C/H2/CsS Cb_rad 300-1500 1.58E-02 4.24 0.00 -2.9 0 0 0 0 4 Aaron Vandeputte GAVs +767 C/H2/CsS Cd_rad/Ct 300-1500 1.34E-03 4.24 0.00 4.8 0 0 0 0 4 Aaron Vandeputte GAVs +768 C/H2/CsS C_rad/H2/S 300-1500 4.55E-03 4.24 0.00 9.7 0 0 0 0 4 Aaron Vandeputte GAVs +769 C/H2/CsS C_rad/H/CsS 300-1500 8.12E-03 4.24 0.00 9.7 0 0 0 0 4 Aaron Vandeputte GAVs +770 C/H2/CsS C_rad/Cs2S 300-1500 3.28E-03 4.24 0.00 9.5 0 0 0 0 4 Aaron Vandeputte GAVs +771 C/H2/CsS Cd_rad/NonDeS 300-1500 2.72E-02 4.24 0.00 2.0 0 0 0 0 4 Aaron Vandeputte GAVs +772 C/H2/CsS C_rad/H/CdS 300-1500 4.49E-02 4.24 0.00 20.9 0 0 0 0 4 Aaron Vandeputte GAVs +773 C/H2/CsS C_rad/CdCsS 300-1500 5.67E-03 4.24 0.00 20.9 0 0 0 0 4 Aaron Vandeputte GAVs +774 C/H2/CsS C_rad/H/CtS 300-1500 2.67E-02 4.24 0.00 19.4 0 0 0 0 4 Aaron Vandeputte GAVs +775 C/H2/CsS C_rad/CtCsS 300-1500 1.09E-01 4.24 0.00 20.2 0 0 0 0 4 Aaron Vandeputte GAVs +776 C/H/Cs2S H_rad 300-1500 5.95E-01 4.24 0.00 0.8 0 0 0 0 4 Aaron Vandeputte GAVs +777 C/H/Cs2S C_methyl 300-1500 1.72E-02 4.24 0.00 2.9 0 0 0 0 4 Aaron Vandeputte GAVs +778 C/H/Cs2S C_rad/H2/Cs 300-1500 3.51E-03 4.24 0.00 4.3 0 0 0 0 4 Aaron Vandeputte GAVs +779 C/H/Cs2S C_rad/H/NonDeC 300-1500 9.26E-03 4.24 0.00 5.2 0 0 0 0 4 Aaron Vandeputte GAVs +780 C/H/Cs2S C_rad/Cs3 300-1500 4.87E-03 4.24 0.00 5.2 0 0 0 0 4 Aaron Vandeputte GAVs +781 C/H/Cs2S C_rad/H2/Cd 300-1500 3.62E-02 4.24 0.00 15.7 0 0 0 0 4 Aaron Vandeputte GAVs +782 C/H/Cs2S C_rad/H/CdCs 300-1500 2.85E-02 4.24 0.00 17.5 0 0 0 0 4 Aaron Vandeputte GAVs +783 C/H/Cs2S C_rad/CdCs2 300-1500 7.79E-03 4.24 0.00 17.9 0 0 0 0 4 Aaron Vandeputte GAVs +784 C/H/Cs2S C_rad/H/CdCd 300-1500 1.15E-01 4.24 0.00 25.7 0 0 0 0 4 Aaron Vandeputte GAVs +785 C/H/Cs2S C_rad/CdCdCs 300-1500 1.02E-02 4.24 0.00 26.2 0 0 0 0 4 Aaron Vandeputte GAVs +786 C/H/Cs2S C_rad/H2/Ct 300-1500 1.64E-02 4.24 0.00 11.9 0 0 0 0 4 Aaron Vandeputte GAVs +787 C/H/Cs2S C_rad/H/CtCs 300-1500 6.84E-03 4.24 0.00 13.5 0 0 0 0 4 Aaron Vandeputte GAVs +788 C/H/Cs2S C_rad/CtCs2 300-1500 4.85E-03 4.24 0.00 14.3 0 0 0 0 4 Aaron Vandeputte GAVs +789 C/H/Cs2S C_rad/H/CtCt 300-1500 3.48E-02 4.24 0.00 20.0 0 0 0 0 4 Aaron Vandeputte GAVs +790 C/H/Cs2S C_rad/CtCtCs 300-1500 1.71E-03 4.24 0.00 21.0 0 0 0 0 4 Aaron Vandeputte GAVs +791 C/H/Cs2S C_rad/H2/Cb 300-1500 3.53E-02 4.24 0.00 13.6 0 0 0 0 4 Aaron Vandeputte GAVs +792 C/H/Cs2S C_rad/H/CbCs 300-1500 1.81E-02 4.24 0.00 14.4 0 0 0 0 4 Aaron Vandeputte GAVs +793 C/H/Cs2S C_rad/CbCs2 300-1500 8.64E-04 4.24 0.00 14.0 0 0 0 0 4 Aaron Vandeputte GAVs +794 C/H/Cs2S Cd_pri_rad 300-1500 1.62E-02 4.24 0.00 -1.7 0 0 0 0 4 Aaron Vandeputte GAVs +795 C/H/Cs2S Cd_rad/NonDeC 300-1500 1.60E-02 4.24 0.00 -0.8 0 0 0 0 4 Aaron Vandeputte GAVs +796 C/H/Cs2S Cd_rad/Cd 300-1500 7.65E-03 4.24 0.00 6.0 0 0 0 0 4 Aaron Vandeputte GAVs +797 C/H/Cs2S Cb_rad 300-1500 1.93E-02 4.24 0.00 -4.4 0 0 0 0 4 Aaron Vandeputte GAVs +798 C/H/Cs2S Cd_rad/Ct 300-1500 1.64E-03 4.24 0.00 3.3 0 0 0 0 4 Aaron Vandeputte GAVs +799 C/H/Cs2S C_rad/H2/S 300-1500 5.55E-03 4.24 0.00 8.2 0 0 0 0 4 Aaron Vandeputte GAVs +800 C/H/Cs2S C_rad/H/CsS 300-1500 9.92E-03 4.24 0.00 8.2 0 0 0 0 4 Aaron Vandeputte GAVs +801 C/H/Cs2S C_rad/Cs2S 300-1500 4.00E-03 4.24 0.00 8.0 0 0 0 0 4 Aaron Vandeputte GAVs +802 C/H/Cs2S Cd_rad/NonDeS 300-1500 3.32E-02 4.24 0.00 0.4 0 0 0 0 4 Aaron Vandeputte GAVs +803 C/H/Cs2S C_rad/H/CdS 300-1500 5.48E-02 4.24 0.00 19.4 0 0 0 0 4 Aaron Vandeputte GAVs +804 C/H/Cs2S C_rad/CdCsS 300-1500 6.92E-03 4.24 0.00 19.4 0 0 0 0 4 Aaron Vandeputte GAVs +805 C/H/Cs2S C_rad/H/CtS 300-1500 3.26E-02 4.24 0.00 17.9 0 0 0 0 4 Aaron Vandeputte GAVs +806 C/H/Cs2S C_rad/CtCsS 300-1500 1.33E-01 4.24 0.00 18.7 0 0 0 0 4 Aaron Vandeputte GAVs +807 Cd/H/CS H_rad 300-1500 1.24E+00 4.24 0.00 4.7 0 0 0 0 4 Aaron Vandeputte GAVs +808 Cd/H/CS C_methyl 300-1500 3.60E-02 4.24 0.00 6.8 0 0 0 0 4 Aaron Vandeputte GAVs +809 Cd/H/CS C_rad/H2/Cs 300-1500 7.33E-03 4.24 0.00 8.2 0 0 0 0 4 Aaron Vandeputte GAVs +810 Cd/H/CS C_rad/H/NonDeC 300-1500 1.94E-02 4.24 0.00 9.1 0 0 0 0 4 Aaron Vandeputte GAVs +811 Cd/H/CS C_rad/Cs3 300-1500 1.02E-02 4.24 0.00 9.1 0 0 0 0 4 Aaron Vandeputte GAVs +812 Cd/H/CS C_rad/H2/Cd 300-1500 7.56E-02 4.24 0.00 19.6 0 0 0 0 4 Aaron Vandeputte GAVs +813 Cd/H/CS C_rad/H/CdCs 300-1500 5.96E-02 4.24 0.00 21.4 0 0 0 0 4 Aaron Vandeputte GAVs +814 Cd/H/CS C_rad/CdCs2 300-1500 1.63E-02 4.24 0.00 21.9 0 0 0 0 4 Aaron Vandeputte GAVs +815 Cd/H/CS C_rad/H/CdCd 300-1500 2.40E-01 4.24 0.00 29.7 0 0 0 0 4 Aaron Vandeputte GAVs +816 Cd/H/CS C_rad/CdCdCs 300-1500 2.13E-02 4.24 0.00 30.1 0 0 0 0 4 Aaron Vandeputte GAVs +817 Cd/H/CS C_rad/H2/Ct 300-1500 3.44E-02 4.24 0.00 15.8 0 0 0 0 4 Aaron Vandeputte GAVs +818 Cd/H/CS C_rad/H/CtCs 300-1500 1.43E-02 4.24 0.00 17.4 0 0 0 0 4 Aaron Vandeputte GAVs +819 Cd/H/CS C_rad/CtCs2 300-1500 1.01E-02 4.24 0.00 18.2 0 0 0 0 4 Aaron Vandeputte GAVs +820 Cd/H/CS C_rad/H/CtCt 300-1500 7.28E-02 4.24 0.00 23.9 0 0 0 0 4 Aaron Vandeputte GAVs +821 Cd/H/CS C_rad/CtCtCs 300-1500 3.58E-03 4.24 0.00 25.0 0 0 0 0 4 Aaron Vandeputte GAVs +822 Cd/H/CS C_rad/H2/Cb 300-1500 7.38E-02 4.24 0.00 17.5 0 0 0 0 4 Aaron Vandeputte GAVs +823 Cd/H/CS C_rad/H/CbCs 300-1500 3.79E-02 4.24 0.00 18.3 0 0 0 0 4 Aaron Vandeputte GAVs +824 Cd/H/CS C_rad/CbCs2 300-1500 1.81E-03 4.24 0.00 17.9 0 0 0 0 4 Aaron Vandeputte GAVs +825 Cd/H/CS Cd_pri_rad 300-1500 3.39E-02 4.24 0.00 2.2 0 0 0 0 4 Aaron Vandeputte GAVs +826 Cd/H/CS Cd_rad/NonDeC 300-1500 3.35E-02 4.24 0.00 3.1 0 0 0 0 4 Aaron Vandeputte GAVs +827 Cd/H/CS Cd_rad/Cd 300-1500 1.60E-02 4.24 0.00 9.9 0 0 0 0 4 Aaron Vandeputte GAVs +828 Cd/H/CS Cb_rad 300-1500 4.03E-02 4.24 0.00 -0.5 0 0 0 0 4 Aaron Vandeputte GAVs +829 Cd/H/CS Cd_rad/Ct 300-1500 3.43E-03 4.24 0.00 7.2 0 0 0 0 4 Aaron Vandeputte GAVs +830 Cd/H/CS C_rad/H2/S 300-1500 1.16E-02 4.24 0.00 12.1 0 0 0 0 4 Aaron Vandeputte GAVs +831 Cd/H/CS C_rad/H/CsS 300-1500 2.07E-02 4.24 0.00 12.1 0 0 0 0 4 Aaron Vandeputte GAVs +832 Cd/H/CS C_rad/Cs2S 300-1500 8.37E-03 4.24 0.00 11.9 0 0 0 0 4 Aaron Vandeputte GAVs +833 Cd/H/CS Cd_rad/NonDeS 300-1500 6.94E-02 4.24 0.00 4.4 0 0 0 0 4 Aaron Vandeputte GAVs +834 Cd/H/CS C_rad/H/CdS 300-1500 1.15E-01 4.24 0.00 23.3 0 0 0 0 4 Aaron Vandeputte GAVs +835 Cd/H/CS C_rad/CdCsS 300-1500 1.45E-02 4.24 0.00 23.3 0 0 0 0 4 Aaron Vandeputte GAVs +836 Cd/H/CS C_rad/H/CtS 300-1500 6.81E-02 4.24 0.00 21.8 0 0 0 0 4 Aaron Vandeputte GAVs +837 Cd/H/CS C_rad/CtCsS 300-1500 2.79E-01 4.24 0.00 22.6 0 0 0 0 4 Aaron Vandeputte GAVs +838 C/H2/CdS H_rad 300-1500 8.93E-01 4.24 0.00 1.3 0 0 0 0 4 Aaron Vandeputte GAVs +839 C/H2/CdS C_methyl 300-1500 2.58E-02 4.24 0.00 3.4 0 0 0 0 4 Aaron Vandeputte GAVs +840 C/H2/CdS C_rad/H2/Cs 300-1500 5.26E-03 4.24 0.00 4.8 0 0 0 0 4 Aaron Vandeputte GAVs +841 C/H2/CdS C_rad/H/NonDeC 300-1500 1.39E-02 4.24 0.00 5.7 0 0 0 0 4 Aaron Vandeputte GAVs +842 C/H2/CdS C_rad/Cs3 300-1500 7.30E-03 4.24 0.00 5.7 0 0 0 0 4 Aaron Vandeputte GAVs +843 C/H2/CdS C_rad/H2/Cd 300-1500 5.43E-02 4.24 0.00 16.2 0 0 0 0 4 Aaron Vandeputte GAVs +844 C/H2/CdS C_rad/H/CdCs 300-1500 4.28E-02 4.24 0.00 18.0 0 0 0 0 4 Aaron Vandeputte GAVs +845 C/H2/CdS C_rad/CdCs2 300-1500 1.17E-02 4.24 0.00 18.5 0 0 0 0 4 Aaron Vandeputte GAVs +846 C/H2/CdS C_rad/H/CdCd 300-1500 1.72E-01 4.24 0.00 26.3 0 0 0 0 4 Aaron Vandeputte GAVs +847 C/H2/CdS C_rad/CdCdCs 300-1500 1.53E-02 4.24 0.00 26.7 0 0 0 0 4 Aaron Vandeputte GAVs +848 C/H2/CdS C_rad/H2/Ct 300-1500 2.47E-02 4.24 0.00 12.4 0 0 0 0 4 Aaron Vandeputte GAVs +849 C/H2/CdS C_rad/H/CtCs 300-1500 1.03E-02 4.24 0.00 14.0 0 0 0 0 4 Aaron Vandeputte GAVs +850 C/H2/CdS C_rad/CtCs2 300-1500 7.28E-03 4.24 0.00 14.8 0 0 0 0 4 Aaron Vandeputte GAVs +851 C/H2/CdS C_rad/H/CtCt 300-1500 5.23E-02 4.24 0.00 20.5 0 0 0 0 4 Aaron Vandeputte GAVs +852 C/H2/CdS C_rad/CtCtCs 300-1500 2.57E-03 4.24 0.00 21.6 0 0 0 0 4 Aaron Vandeputte GAVs +853 C/H2/CdS C_rad/H2/Cb 300-1500 5.29E-02 4.24 0.00 14.1 0 0 0 0 4 Aaron Vandeputte GAVs +854 C/H2/CdS C_rad/H/CbCs 300-1500 2.72E-02 4.24 0.00 14.9 0 0 0 0 4 Aaron Vandeputte GAVs +855 C/H2/CdS C_rad/CbCs2 300-1500 1.30E-03 4.24 0.00 14.5 0 0 0 0 4 Aaron Vandeputte GAVs +856 C/H2/CdS Cd_pri_rad 300-1500 2.43E-02 4.24 0.00 -1.2 0 0 0 0 4 Aaron Vandeputte GAVs +857 C/H2/CdS Cd_rad/NonDeC 300-1500 2.40E-02 4.24 0.00 -0.3 0 0 0 0 4 Aaron Vandeputte GAVs +858 C/H2/CdS Cd_rad/Cd 300-1500 1.15E-02 4.24 0.00 6.5 0 0 0 0 4 Aaron Vandeputte GAVs +859 C/H2/CdS Cb_rad 300-1500 2.89E-02 4.24 0.00 -3.9 0 0 0 0 4 Aaron Vandeputte GAVs +860 C/H2/CdS Cd_rad/Ct 300-1500 2.46E-03 4.24 0.00 3.8 0 0 0 0 4 Aaron Vandeputte GAVs +861 C/H2/CdS C_rad/H2/S 300-1500 8.34E-03 4.24 0.00 8.7 0 0 0 0 4 Aaron Vandeputte GAVs +862 C/H2/CdS C_rad/H/CsS 300-1500 1.49E-02 4.24 0.00 8.7 0 0 0 0 4 Aaron Vandeputte GAVs +863 C/H2/CdS C_rad/Cs2S 300-1500 6.00E-03 4.24 0.00 8.5 0 0 0 0 4 Aaron Vandeputte GAVs +864 C/H2/CdS Cd_rad/NonDeS 300-1500 4.98E-02 4.24 0.00 1.0 0 0 0 0 4 Aaron Vandeputte GAVs +865 C/H2/CdS C_rad/H/CdS 300-1500 8.23E-02 4.24 0.00 19.9 0 0 0 0 4 Aaron Vandeputte GAVs +866 C/H2/CdS C_rad/CdCsS 300-1500 1.04E-02 4.24 0.00 19.9 0 0 0 0 4 Aaron Vandeputte GAVs +867 C/H2/CdS C_rad/H/CtS 300-1500 4.89E-02 4.24 0.00 18.4 0 0 0 0 4 Aaron Vandeputte GAVs +868 C/H2/CdS C_rad/CtCsS 300-1500 2.00E-01 4.24 0.00 19.2 0 0 0 0 4 Aaron Vandeputte GAVs +869 C/H/CdCsS H_rad 300-1500 4.81E-01 4.24 0.00 0.0 0 0 0 0 4 Aaron Vandeputte GAVs +870 C/H/CdCsS C_methyl 300-1500 1.39E-02 4.24 0.00 2.2 0 0 0 0 4 Aaron Vandeputte GAVs +871 C/H/CdCsS C_rad/H2/Cs 300-1500 2.83E-03 4.24 0.00 3.6 0 0 0 0 4 Aaron Vandeputte GAVs +872 C/H/CdCsS C_rad/H/NonDeC 300-1500 7.49E-03 4.24 0.00 4.4 0 0 0 0 4 Aaron Vandeputte GAVs +873 C/H/CdCsS C_rad/Cs3 300-1500 3.93E-03 4.24 0.00 4.4 0 0 0 0 4 Aaron Vandeputte GAVs +874 C/H/CdCsS C_rad/H2/Cd 300-1500 2.92E-02 4.24 0.00 14.9 0 0 0 0 4 Aaron Vandeputte GAVs +875 C/H/CdCsS C_rad/H/CdCs 300-1500 2.30E-02 4.24 0.00 16.7 0 0 0 0 4 Aaron Vandeputte GAVs +876 C/H/CdCsS C_rad/CdCs2 300-1500 6.30E-03 4.24 0.00 17.2 0 0 0 0 4 Aaron Vandeputte GAVs +877 C/H/CdCsS C_rad/H/CdCd 300-1500 9.27E-02 4.24 0.00 25.0 0 0 0 0 4 Aaron Vandeputte GAVs +878 C/H/CdCsS C_rad/CdCdCs 300-1500 8.23E-03 4.24 0.00 25.4 0 0 0 0 4 Aaron Vandeputte GAVs +879 C/H/CdCsS C_rad/H2/Ct 300-1500 1.33E-02 4.24 0.00 11.2 0 0 0 0 4 Aaron Vandeputte GAVs +880 C/H/CdCsS C_rad/H/CtCs 300-1500 5.53E-03 4.24 0.00 12.7 0 0 0 0 4 Aaron Vandeputte GAVs +881 C/H/CdCsS C_rad/CtCs2 300-1500 3.92E-03 4.24 0.00 13.6 0 0 0 0 4 Aaron Vandeputte GAVs +882 C/H/CdCsS C_rad/H/CtCt 300-1500 2.82E-02 4.24 0.00 19.2 0 0 0 0 4 Aaron Vandeputte GAVs +883 C/H/CdCsS C_rad/CtCtCs 300-1500 1.38E-03 4.24 0.00 20.3 0 0 0 0 4 Aaron Vandeputte GAVs +884 C/H/CdCsS C_rad/H2/Cb 300-1500 2.85E-02 4.24 0.00 12.8 0 0 0 0 4 Aaron Vandeputte GAVs +885 C/H/CdCsS C_rad/H/CbCs 300-1500 1.47E-02 4.24 0.00 13.7 0 0 0 0 4 Aaron Vandeputte GAVs +886 C/H/CdCsS C_rad/CbCs2 300-1500 6.98E-04 4.24 0.00 13.3 0 0 0 0 4 Aaron Vandeputte GAVs +887 C/H/CdCsS Cd_pri_rad 300-1500 1.31E-02 4.24 0.00 -2.4 0 0 0 0 4 Aaron Vandeputte GAVs +888 C/H/CdCsS Cd_rad/NonDeC 300-1500 1.30E-02 4.24 0.00 -1.6 0 0 0 0 4 Aaron Vandeputte GAVs +889 C/H/CdCsS Cd_rad/Cd 300-1500 6.18E-03 4.24 0.00 5.3 0 0 0 0 4 Aaron Vandeputte GAVs +890 C/H/CdCsS Cb_rad 300-1500 1.56E-02 4.24 0.00 -5.2 0 0 0 0 4 Aaron Vandeputte GAVs +891 C/H/CdCsS Cd_rad/Ct 300-1500 1.33E-03 4.24 0.00 2.5 0 0 0 0 4 Aaron Vandeputte GAVs +892 C/H/CdCsS C_rad/H2/S 300-1500 4.49E-03 4.24 0.00 7.5 0 0 0 0 4 Aaron Vandeputte GAVs +893 C/H/CdCsS C_rad/H/CsS 300-1500 8.02E-03 4.24 0.00 7.5 0 0 0 0 4 Aaron Vandeputte GAVs +894 C/H/CdCsS C_rad/Cs2S 300-1500 3.23E-03 4.24 0.00 7.3 0 0 0 0 4 Aaron Vandeputte GAVs +895 C/H/CdCsS Cd_rad/NonDeS 300-1500 2.68E-02 4.24 0.00 -0.3 0 0 0 0 4 Aaron Vandeputte GAVs +896 C/H/CdCsS C_rad/H/CdS 300-1500 4.43E-02 4.24 0.00 18.6 0 0 0 0 4 Aaron Vandeputte GAVs +897 C/H/CdCsS C_rad/CdCsS 300-1500 5.60E-03 4.24 0.00 18.6 0 0 0 0 4 Aaron Vandeputte GAVs +898 C/H/CdCsS C_rad/H/CtS 300-1500 2.63E-02 4.24 0.00 17.2 0 0 0 0 4 Aaron Vandeputte GAVs +899 C/H/CdCsS C_rad/CtCsS 300-1500 1.08E-01 4.24 0.00 17.9 0 0 0 0 4 Aaron Vandeputte GAVs +900 C/H2/CtS H_rad 300-1500 7.32E-01 4.24 0.00 0.9 0 0 0 0 4 Aaron Vandeputte GAVs +901 C/H2/CtS C_methyl 300-1500 2.12E-02 4.24 0.00 3.0 0 0 0 0 4 Aaron Vandeputte GAVs +902 C/H2/CtS C_rad/H2/Cs 300-1500 4.31E-03 4.24 0.00 4.4 0 0 0 0 4 Aaron Vandeputte GAVs +903 C/H2/CtS C_rad/H/NonDeC 300-1500 1.14E-02 4.24 0.00 5.3 0 0 0 0 4 Aaron Vandeputte GAVs +904 C/H2/CtS C_rad/Cs3 300-1500 5.98E-03 4.24 0.00 5.3 0 0 0 0 4 Aaron Vandeputte GAVs +905 C/H2/CtS C_rad/H2/Cd 300-1500 4.45E-02 4.24 0.00 15.8 0 0 0 0 4 Aaron Vandeputte GAVs +906 C/H2/CtS C_rad/H/CdCs 300-1500 3.51E-02 4.24 0.00 17.6 0 0 0 0 4 Aaron Vandeputte GAVs +907 C/H2/CtS C_rad/CdCs2 300-1500 9.58E-03 4.24 0.00 18.0 0 0 0 0 4 Aaron Vandeputte GAVs +908 C/H2/CtS C_rad/H/CdCd 300-1500 1.41E-01 4.24 0.00 25.8 0 0 0 0 4 Aaron Vandeputte GAVs +909 C/H2/CtS C_rad/CdCdCs 300-1500 1.25E-02 4.24 0.00 26.3 0 0 0 0 4 Aaron Vandeputte GAVs +910 C/H2/CtS C_rad/H2/Ct 300-1500 2.02E-02 4.24 0.00 12.0 0 0 0 0 4 Aaron Vandeputte GAVs +911 C/H2/CtS C_rad/H/CtCs 300-1500 8.41E-03 4.24 0.00 13.6 0 0 0 0 4 Aaron Vandeputte GAVs +912 C/H2/CtS C_rad/CtCs2 300-1500 5.97E-03 4.24 0.00 14.4 0 0 0 0 4 Aaron Vandeputte GAVs +913 C/H2/CtS C_rad/H/CtCt 300-1500 4.28E-02 4.24 0.00 20.1 0 0 0 0 4 Aaron Vandeputte GAVs +914 C/H2/CtS C_rad/CtCtCs 300-1500 2.11E-03 4.24 0.00 21.2 0 0 0 0 4 Aaron Vandeputte GAVs +915 C/H2/CtS C_rad/H2/Cb 300-1500 4.34E-02 4.24 0.00 13.7 0 0 0 0 4 Aaron Vandeputte GAVs +916 C/H2/CtS C_rad/H/CbCs 300-1500 2.23E-02 4.24 0.00 14.5 0 0 0 0 4 Aaron Vandeputte GAVs +917 C/H2/CtS C_rad/CbCs2 300-1500 1.06E-03 4.24 0.00 14.1 0 0 0 0 4 Aaron Vandeputte GAVs +918 C/H2/CtS Cd_pri_rad 300-1500 1.99E-02 4.24 0.00 -1.6 0 0 0 0 4 Aaron Vandeputte GAVs +919 C/H2/CtS Cd_rad/NonDeC 300-1500 1.97E-02 4.24 0.00 -0.7 0 0 0 0 4 Aaron Vandeputte GAVs +920 C/H2/CtS Cd_rad/Cd 300-1500 9.40E-03 4.24 0.00 6.1 0 0 0 0 4 Aaron Vandeputte GAVs +921 C/H2/CtS Cb_rad 300-1500 2.37E-02 4.24 0.00 -4.3 0 0 0 0 4 Aaron Vandeputte GAVs +922 C/H2/CtS Cd_rad/Ct 300-1500 2.02E-03 4.24 0.00 3.4 0 0 0 0 4 Aaron Vandeputte GAVs +923 C/H2/CtS C_rad/H2/S 300-1500 6.83E-03 4.24 0.00 8.3 0 0 0 0 4 Aaron Vandeputte GAVs +924 C/H2/CtS C_rad/H/CsS 300-1500 1.22E-02 4.24 0.00 8.3 0 0 0 0 4 Aaron Vandeputte GAVs +925 C/H2/CtS C_rad/Cs2S 300-1500 4.92E-03 4.24 0.00 8.1 0 0 0 0 4 Aaron Vandeputte GAVs +926 C/H2/CtS Cd_rad/NonDeS 300-1500 4.08E-02 4.24 0.00 0.6 0 0 0 0 4 Aaron Vandeputte GAVs +927 C/H2/CtS C_rad/H/CdS 300-1500 6.74E-02 4.24 0.00 19.5 0 0 0 0 4 Aaron Vandeputte GAVs +928 C/H2/CtS C_rad/CdCsS 300-1500 8.51E-03 4.24 0.00 19.5 0 0 0 0 4 Aaron Vandeputte GAVs +929 C/H2/CtS C_rad/H/CtS 300-1500 4.01E-02 4.24 0.00 18.0 0 0 0 0 4 Aaron Vandeputte GAVs +930 C/H2/CtS C_rad/CtCsS 300-1500 1.64E-01 4.24 0.00 18.8 0 0 0 0 4 Aaron Vandeputte GAVs +931 C/H/CtCsS H_rad 300-1500 7.39E-01 4.24 0.00 -0.6 0 0 0 0 4 Aaron Vandeputte GAVs +932 C/H/CtCsS C_methyl 300-1500 2.14E-02 4.24 0.00 1.5 0 0 0 0 4 Aaron Vandeputte GAVs +933 C/H/CtCsS C_rad/H2/Cs 300-1500 4.35E-03 4.24 0.00 2.9 0 0 0 0 4 Aaron Vandeputte GAVs +934 C/H/CtCsS C_rad/H/NonDeC 300-1500 1.15E-02 4.24 0.00 3.8 0 0 0 0 4 Aaron Vandeputte GAVs +935 C/H/CtCsS C_rad/Cs3 300-1500 6.04E-03 4.24 0.00 3.8 0 0 0 0 4 Aaron Vandeputte GAVs +936 C/H/CtCsS C_rad/H2/Cd 300-1500 4.49E-02 4.24 0.00 14.3 0 0 0 0 4 Aaron Vandeputte GAVs +937 C/H/CtCsS C_rad/H/CdCs 300-1500 3.54E-02 4.24 0.00 16.1 0 0 0 0 4 Aaron Vandeputte GAVs +938 C/H/CtCsS C_rad/CdCs2 300-1500 9.67E-03 4.24 0.00 16.6 0 0 0 0 4 Aaron Vandeputte GAVs +939 C/H/CtCsS C_rad/H/CdCd 300-1500 1.42E-01 4.24 0.00 24.4 0 0 0 0 4 Aaron Vandeputte GAVs +940 C/H/CtCsS C_rad/CdCdCs 300-1500 1.26E-02 4.24 0.00 24.8 0 0 0 0 4 Aaron Vandeputte GAVs +941 C/H/CtCsS C_rad/H2/Ct 300-1500 2.04E-02 4.24 0.00 10.5 0 0 0 0 4 Aaron Vandeputte GAVs +942 C/H/CtCsS C_rad/H/CtCs 300-1500 8.49E-03 4.24 0.00 12.1 0 0 0 0 4 Aaron Vandeputte GAVs +943 C/H/CtCsS C_rad/CtCs2 300-1500 6.02E-03 4.24 0.00 12.9 0 0 0 0 4 Aaron Vandeputte GAVs +944 C/H/CtCsS C_rad/H/CtCt 300-1500 4.32E-02 4.24 0.00 18.6 0 0 0 0 4 Aaron Vandeputte GAVs +945 C/H/CtCsS C_rad/CtCtCs 300-1500 2.13E-03 4.24 0.00 19.7 0 0 0 0 4 Aaron Vandeputte GAVs +946 C/H/CtCsS C_rad/H2/Cb 300-1500 4.38E-02 4.24 0.00 12.2 0 0 0 0 4 Aaron Vandeputte GAVs +947 C/H/CtCsS C_rad/H/CbCs 300-1500 2.25E-02 4.24 0.00 13.0 0 0 0 0 4 Aaron Vandeputte GAVs +948 C/H/CtCsS C_rad/CbCs2 300-1500 1.07E-03 4.24 0.00 12.6 0 0 0 0 4 Aaron Vandeputte GAVs +949 C/H/CtCsS Cd_pri_rad 300-1500 2.01E-02 4.24 0.00 -3.1 0 0 0 0 4 Aaron Vandeputte GAVs +950 C/H/CtCsS Cd_rad/NonDeC 300-1500 1.99E-02 4.24 0.00 -2.2 0 0 0 0 4 Aaron Vandeputte GAVs +951 C/H/CtCsS Cd_rad/Cd 300-1500 9.49E-03 4.24 0.00 4.6 0 0 0 0 4 Aaron Vandeputte GAVs +952 C/H/CtCsS Cb_rad 300-1500 2.39E-02 4.24 0.00 -5.8 0 0 0 0 4 Aaron Vandeputte GAVs +953 C/H/CtCsS Cd_rad/Ct 300-1500 2.04E-03 4.24 0.00 1.9 0 0 0 0 4 Aaron Vandeputte GAVs +954 C/H/CtCsS C_rad/H2/S 300-1500 6.89E-03 4.24 0.00 6.8 0 0 0 0 4 Aaron Vandeputte GAVs +955 C/H/CtCsS C_rad/H/CsS 300-1500 1.23E-02 4.24 0.00 6.8 0 0 0 0 4 Aaron Vandeputte GAVs +956 C/H/CtCsS C_rad/Cs2S 300-1500 4.97E-03 4.24 0.00 6.6 0 0 0 0 4 Aaron Vandeputte GAVs +957 C/H/CtCsS Cd_rad/NonDeS 300-1500 4.12E-02 4.24 0.00 -0.9 0 0 0 0 4 Aaron Vandeputte GAVs +958 C/H/CtCsS C_rad/H/CdS 300-1500 6.80E-02 4.24 0.00 18.0 0 0 0 0 4 Aaron Vandeputte GAVs +959 C/H/CtCsS C_rad/CdCsS 300-1500 8.59E-03 4.24 0.00 18.0 0 0 0 0 4 Aaron Vandeputte GAVs +960 C/H/CtCsS C_rad/CtCsS 300-1500 4.04E-02 4.24 0.00 16.5 0 0 0 0 4 Aaron Vandeputte GAVs +961 C/H/CtCsS C_rad/CtCsS 300-1500 1.65E-01 4.24 0.00 17.3 0 0 0 0 4 Aaron Vandeputte GAVs +962 S_pri H_rad 300-1500 1.16E+04 2.98 0.00 -0.2 0 0 0 0 4 Aaron Vandeputte GAVs +963 S_pri C_methyl 300-1500 2.08E+02 2.98 0.00 0.7 0 0 0 0 4 Aaron Vandeputte GAVs +964 S_pri C_rad/H2/Cs 300-1500 3.22E+01 2.98 0.00 -0.2 0 0 0 0 4 Aaron Vandeputte GAVs +965 S_pri C_rad/H/NonDeC 300-1500 3.92E+01 2.98 0.00 -1.2 0 0 0 0 4 Aaron Vandeputte GAVs +966 S_pri C_rad/Cs3 300-1500 8.74E+01 2.98 0.00 -2.8 0 0 0 0 4 Aaron Vandeputte GAVs +967 S_pri Cd_pri_rad 300-1500 5.50E+02 2.98 0.00 -1.7 0 0 0 0 4 Aaron Vandeputte GAVs +968 S_pri Cd_rad/NonDeC 300-1500 2.91E+02 2.98 0.00 -2.7 0 0 0 0 4 Aaron Vandeputte GAVs +969 S_pri Cd_rad/Cd 300-1500 1.95E+02 2.98 0.00 2.4 0 0 0 0 4 Aaron Vandeputte GAVs +970 S_pri Cd_rad/Ct 300-1500 3.08E+01 2.98 0.00 -0.2 0 0 0 0 4 Aaron Vandeputte GAVs +971 S_pri C_rad/H2/Cd 300-1500 1.43E+02 2.98 0.00 6.0 0 0 0 0 4 Aaron Vandeputte GAVs +972 S_pri C_rad/H/CdCs 300-1500 1.14E+02 2.98 0.00 6.1 0 0 0 0 4 Aaron Vandeputte GAVs +973 S_pri C_rad/CdCs2 300-1500 2.10E+01 2.98 0.00 5.5 0 0 0 0 4 Aaron Vandeputte GAVs +974 S_pri C_rad/H/CdCd 300-1500 2.35E+02 2.98 0.00 13.0 0 0 0 0 4 Aaron Vandeputte GAVs +975 S_pri C_rad/CdCdCs 300-1500 1.25E+01 2.98 0.00 13.1 0 0 0 0 4 Aaron Vandeputte GAVs +976 S_pri C_rad/H2/Ct 300-1500 1.24E+02 2.98 0.00 4.5 0 0 0 0 4 Aaron Vandeputte GAVs +977 S_pri C_rad/H/CtCs 300-1500 3.93E+01 2.98 0.00 4.1 0 0 0 0 4 Aaron Vandeputte GAVs +978 S_pri C_rad/CtCs2 300-1500 1.37E+01 2.98 0.00 3.5 0 0 0 0 4 Aaron Vandeputte GAVs +979 S_pri C_rad/H/CtCt 300-1500 9.86E+01 2.98 0.00 9.7 0 0 0 0 4 Aaron Vandeputte GAVs +980 S_pri C_rad/CtCtCs 300-1500 2.75E+00 2.98 0.00 9.9 0 0 0 0 4 Aaron Vandeputte GAVs +981 S_pri Cb_rad 300-1500 3.83E+02 2.98 0.00 -3.2 0 0 0 0 4 Aaron Vandeputte GAVs +982 S_pri C_rad/H2/Cb 300-1500 8.91E+01 2.98 0.00 3.2 0 0 0 0 4 Aaron Vandeputte GAVs +983 S_pri C_rad/H/CbCs 300-1500 3.35E+01 2.98 0.00 2.8 0 0 0 0 4 Aaron Vandeputte GAVs +984 S_pri C_rad/CbCs2 300-1500 2.33E+00 2.98 0.00 1.9 0 0 0 0 4 Aaron Vandeputte GAVs +985 S_pri C_rad/H2/S 300-1500 2.83E+01 2.98 0.00 1.0 0 0 0 0 4 Aaron Vandeputte GAVs +986 S_pri C_rad/H/CsS 300-1500 6.67E+01 2.98 0.00 -0.3 0 0 0 0 4 Aaron Vandeputte GAVs +987 S_pri C_rad/Cs2S 300-1500 1.63E+01 2.98 0.00 -1.4 0 0 0 0 4 Aaron Vandeputte GAVs +988 S_pri Cd_rad/NonDeS 300-1500 7.76E+03 2.98 0.00 -1.3 0 0 0 0 4 Aaron Vandeputte GAVs +989 S_pri C_rad/H/CdS 300-1500 1.24E+02 2.98 0.00 8.0 0 0 0 0 4 Aaron Vandeputte GAVs +990 S_pri C_rad/CdCsS 300-1500 2.26E+01 2.98 0.00 7.5 0 0 0 0 4 Aaron Vandeputte GAVs +991 S_pri C_rad/H/CtS 300-1500 8.09E+01 2.98 0.00 7.2 0 0 0 0 4 Aaron Vandeputte GAVs +992 S_pri C_rad/CtCsS 300-1500 3.81E+02 2.98 0.00 7.3 0 0 0 0 4 Aaron Vandeputte GAVs +993 S/H/NonDeC H_rad 300-1500 3.22E+04 2.98 0.00 -0.5 0 0 0 0 4 Aaron Vandeputte GAVs +994 S/H/NonDeC C_methyl 300-1500 5.79E+02 2.98 0.00 0.4 0 0 0 0 4 Aaron Vandeputte GAVs +995 S/H/NonDeC C_rad/H2/Cs 300-1500 8.99E+01 2.98 0.00 -0.6 0 0 0 0 4 Aaron Vandeputte GAVs +996 S/H/NonDeC C_rad/H/NonDeC 300-1500 1.09E+02 2.98 0.00 -1.5 0 0 0 0 4 Aaron Vandeputte GAVs +997 S/H/NonDeC C_rad/Cs3 300-1500 2.44E+02 2.98 0.00 -3.1 0 0 0 0 4 Aaron Vandeputte GAVs +998 S/H/NonDeC Cd_pri_rad 300-1500 1.53E+03 2.98 0.00 -2.0 0 0 0 0 4 Aaron Vandeputte GAVs +999 S/H/NonDeC Cd_rad/NonDeC 300-1500 8.10E+02 2.98 0.00 -3.0 0 0 0 0 4 Aaron Vandeputte GAVs +1000 S/H/NonDeC Cd_rad/Cd 300-1500 5.45E+02 2.98 0.00 2.1 0 0 0 0 4 Aaron Vandeputte GAVs +1001 S/H/NonDeC Cd_rad/Ct 300-1500 8.60E+01 2.98 0.00 -0.5 0 0 0 0 4 Aaron Vandeputte GAVs +1002 S/H/NonDeC C_rad/H2/Cd 300-1500 4.00E+02 2.98 0.00 5.7 0 0 0 0 4 Aaron Vandeputte GAVs +1003 S/H/NonDeC C_rad/H/CdCs 300-1500 3.17E+02 2.98 0.00 5.8 0 0 0 0 4 Aaron Vandeputte GAVs +1004 S/H/NonDeC C_rad/CdCs2 300-1500 5.86E+01 2.98 0.00 5.2 0 0 0 0 4 Aaron Vandeputte GAVs +1005 S/H/NonDeC C_rad/H/CdCd 300-1500 6.55E+02 2.98 0.00 12.7 0 0 0 0 4 Aaron Vandeputte GAVs +1006 S/H/NonDeC C_rad/CdCdCs 300-1500 3.48E+01 2.98 0.00 12.8 0 0 0 0 4 Aaron Vandeputte GAVs +1007 S/H/NonDeC C_rad/H2/Ct 300-1500 3.46E+02 2.98 0.00 4.2 0 0 0 0 4 Aaron Vandeputte GAVs +1008 S/H/NonDeC C_rad/H/CtCs 300-1500 1.10E+02 2.98 0.00 3.8 0 0 0 0 4 Aaron Vandeputte GAVs +1009 S/H/NonDeC C_rad/CtCs2 300-1500 3.81E+01 2.98 0.00 3.2 0 0 0 0 4 Aaron Vandeputte GAVs +1010 S/H/NonDeC C_rad/H/CtCt 300-1500 2.75E+02 2.98 0.00 9.4 0 0 0 0 4 Aaron Vandeputte GAVs +1011 S/H/NonDeC C_rad/CtCtCs 300-1500 7.66E+00 2.98 0.00 9.6 0 0 0 0 4 Aaron Vandeputte GAVs +1012 S/H/NonDeC Cb_rad 300-1500 1.07E+03 2.98 0.00 -3.5 0 0 0 0 4 Aaron Vandeputte GAVs +1013 S/H/NonDeC C_rad/H2/Cb 300-1500 2.49E+02 2.98 0.00 2.9 0 0 0 0 4 Aaron Vandeputte GAVs +1014 S/H/NonDeC C_rad/H/CbCs 300-1500 9.35E+01 2.98 0.00 2.5 0 0 0 0 4 Aaron Vandeputte GAVs +1015 S/H/NonDeC C_rad/CbCs2 300-1500 6.51E+00 2.98 0.00 1.6 0 0 0 0 4 Aaron Vandeputte GAVs +1016 S/H/NonDeC C_rad/H2/S 300-1500 7.90E+01 2.98 0.00 0.7 0 0 0 0 4 Aaron Vandeputte GAVs +1017 S/H/NonDeC C_rad/H/CsS 300-1500 1.86E+02 2.98 0.00 -0.6 0 0 0 0 4 Aaron Vandeputte GAVs +1018 S/H/NonDeC C_rad/Cs2S 300-1500 4.56E+01 2.98 0.00 -1.7 0 0 0 0 4 Aaron Vandeputte GAVs +1019 S/H/NonDeC Cd_rad/NonDeS 300-1500 2.16E+04 2.98 0.00 -1.6 0 0 0 0 4 Aaron Vandeputte GAVs +1020 S/H/NonDeC C_rad/H/CdS 300-1500 3.44E+02 2.98 0.00 7.7 0 0 0 0 4 Aaron Vandeputte GAVs +1021 S/H/NonDeC C_rad/CdCsS 300-1500 6.30E+01 2.98 0.00 7.2 0 0 0 0 4 Aaron Vandeputte GAVs +1022 S/H/NonDeC C_rad/H/CtS 300-1500 2.26E+02 2.98 0.00 6.9 0 0 0 0 4 Aaron Vandeputte GAVs +1023 S/H/NonDeC C_rad/CtCsS 300-1500 1.06E+03 2.98 0.00 7.0 0 0 0 0 4 Aaron Vandeputte GAVs +1024 S/H/Cd H_rad 300-1500 4.42E+04 2.98 0.00 -1.2 0 0 0 0 4 Aaron Vandeputte GAVs +1025 S/H/Cd C_methyl 300-1500 7.95E+02 2.98 0.00 -0.2 0 0 0 0 4 Aaron Vandeputte GAVs +1026 S/H/Cd C_rad/H2/Cs 300-1500 1.23E+02 2.98 0.00 -1.2 0 0 0 0 4 Aaron Vandeputte GAVs +1027 S/H/Cd C_rad/H/NonDeC 300-1500 1.50E+02 2.98 0.00 -2.1 0 0 0 0 4 Aaron Vandeputte GAVs +1028 S/H/Cd C_rad/Cs3 300-1500 3.34E+02 2.98 0.00 -3.8 0 0 0 0 4 Aaron Vandeputte GAVs +1029 S/H/Cd Cd_pri_rad 300-1500 2.10E+03 2.98 0.00 -2.6 0 0 0 0 4 Aaron Vandeputte GAVs +1030 S/H/Cd Cd_rad/NonDeC 300-1500 1.11E+03 2.98 0.00 -3.7 0 0 0 0 4 Aaron Vandeputte GAVs +1031 S/H/Cd Cd_rad/Cd 300-1500 7.47E+02 2.98 0.00 1.5 0 0 0 0 4 Aaron Vandeputte GAVs +1032 S/H/Cd Cd_rad/Ct 300-1500 1.18E+02 2.98 0.00 -1.2 0 0 0 0 4 Aaron Vandeputte GAVs +1033 S/H/Cd C_rad/H2/Cd 300-1500 5.49E+02 2.98 0.00 5.1 0 0 0 0 4 Aaron Vandeputte GAVs +1034 S/H/Cd C_rad/H/CdCs 300-1500 4.35E+02 2.98 0.00 5.2 0 0 0 0 4 Aaron Vandeputte GAVs +1035 S/H/Cd C_rad/CdCs2 300-1500 8.04E+01 2.98 0.00 4.6 0 0 0 0 4 Aaron Vandeputte GAVs +1036 S/H/Cd C_rad/H/CdCd 300-1500 8.98E+02 2.98 0.00 12.1 0 0 0 0 4 Aaron Vandeputte GAVs +1037 S/H/Cd C_rad/CdCdCs 300-1500 4.77E+01 2.98 0.00 12.1 0 0 0 0 4 Aaron Vandeputte GAVs +1038 S/H/Cd C_rad/H2/Ct 300-1500 4.75E+02 2.98 0.00 3.5 0 0 0 0 4 Aaron Vandeputte GAVs +1039 S/H/Cd C_rad/H/CtCs 300-1500 1.50E+02 2.98 0.00 3.2 0 0 0 0 4 Aaron Vandeputte GAVs +1040 S/H/Cd C_rad/CtCs2 300-1500 5.22E+01 2.98 0.00 2.6 0 0 0 0 4 Aaron Vandeputte GAVs +1041 S/H/Cd C_rad/H/CtCt 300-1500 3.77E+02 2.98 0.00 8.8 0 0 0 0 4 Aaron Vandeputte GAVs +1042 S/H/Cd C_rad/CtCtCs 300-1500 1.05E+01 2.98 0.00 8.9 0 0 0 0 4 Aaron Vandeputte GAVs +1043 S/H/Cd Cb_rad 300-1500 1.46E+03 2.98 0.00 -4.1 0 0 0 0 4 Aaron Vandeputte GAVs +1044 S/H/Cd C_rad/H2/Cb 300-1500 3.41E+02 2.98 0.00 2.3 0 0 0 0 4 Aaron Vandeputte GAVs +1045 S/H/Cd C_rad/H/CbCs 300-1500 1.28E+02 2.98 0.00 1.9 0 0 0 0 4 Aaron Vandeputte GAVs +1046 S/H/Cd C_rad/CbCs2 300-1500 8.93E+00 2.98 0.00 1.0 0 0 0 0 4 Aaron Vandeputte GAVs +1047 S/H/Cd C_rad/H2/S 300-1500 1.08E+02 2.98 0.00 0.0 0 0 0 0 4 Aaron Vandeputte GAVs +1048 S/H/Cd C_rad/H/CsS 300-1500 2.55E+02 2.98 0.00 -1.2 0 0 0 0 4 Aaron Vandeputte GAVs +1049 S/H/Cd C_rad/Cs2S 300-1500 6.25E+01 2.98 0.00 -2.3 0 0 0 0 4 Aaron Vandeputte GAVs +1050 S/H/Cd Cd_rad/NonDeS 300-1500 2.97E+04 2.98 0.00 -2.2 0 0 0 0 4 Aaron Vandeputte GAVs +1051 S/H/Cd C_rad/H/CdS 300-1500 4.72E+02 2.98 0.00 7.1 0 0 0 0 4 Aaron Vandeputte GAVs +1052 S/H/Cd C_rad/CdCsS 300-1500 8.64E+01 2.98 0.00 6.5 0 0 0 0 4 Aaron Vandeputte GAVs +1053 S/H/Cd C_rad/H/CtS 300-1500 3.09E+02 2.98 0.00 6.3 0 0 0 0 4 Aaron Vandeputte GAVs +1054 S/H/Cd C_rad/CtCsS 300-1500 1.46E+03 2.98 0.00 6.3 0 0 0 0 4 Aaron Vandeputte GAVs +1055 S/H/Ct H_rad 300-1500 4.48E+04 2.98 0.00 -2.7 0 0 0 0 4 Aaron Vandeputte GAVs +1056 S/H/Ct C_methyl 300-1500 8.06E+02 2.98 0.00 -1.7 0 0 0 0 4 Aaron Vandeputte GAVs +1057 S/H/Ct C_rad/H2/Cs 300-1500 1.25E+02 2.98 0.00 -2.7 0 0 0 0 4 Aaron Vandeputte GAVs +1058 S/H/Ct C_rad/H/NonDeC 300-1500 1.52E+02 2.98 0.00 -3.6 0 0 0 0 4 Aaron Vandeputte GAVs +1059 S/H/Ct C_rad/Cs3 300-1500 3.39E+02 2.98 0.00 -5.2 0 0 0 0 4 Aaron Vandeputte GAVs +1060 S/H/Ct Cd_pri_rad 300-1500 2.13E+03 2.98 0.00 -4.1 0 0 0 0 4 Aaron Vandeputte GAVs +1061 S/H/Ct Cd_rad/NonDeC 300-1500 1.13E+03 2.98 0.00 -5.1 0 0 0 0 4 Aaron Vandeputte GAVs +1062 S/H/Ct Cd_rad/Cd 300-1500 7.58E+02 2.98 0.00 0.0 0 0 0 0 4 Aaron Vandeputte GAVs +1063 S/H/Ct Cd_rad/Ct 300-1500 1.20E+02 2.98 0.00 -2.7 0 0 0 0 4 Aaron Vandeputte GAVs +1064 S/H/Ct C_rad/H2/Cd 300-1500 5.57E+02 2.98 0.00 3.6 0 0 0 0 4 Aaron Vandeputte GAVs +1065 S/H/Ct C_rad/H/CdCs 300-1500 4.41E+02 2.98 0.00 3.7 0 0 0 0 4 Aaron Vandeputte GAVs +1066 S/H/Ct C_rad/CdCs2 300-1500 8.15E+01 2.98 0.00 3.1 0 0 0 0 4 Aaron Vandeputte GAVs +1067 S/H/Ct C_rad/H/CdCd 300-1500 9.11E+02 2.98 0.00 10.6 0 0 0 0 4 Aaron Vandeputte GAVs +1068 S/H/Ct C_rad/CdCdCs 300-1500 4.84E+01 2.98 0.00 10.6 0 0 0 0 4 Aaron Vandeputte GAVs +1069 S/H/Ct C_rad/H2/Ct 300-1500 4.82E+02 2.98 0.00 2.0 0 0 0 0 4 Aaron Vandeputte GAVs +1070 S/H/Ct C_rad/H/CtCs 300-1500 1.53E+02 2.98 0.00 1.7 0 0 0 0 4 Aaron Vandeputte GAVs +1071 S/H/Ct C_rad/CtCs2 300-1500 5.30E+01 2.98 0.00 1.1 0 0 0 0 4 Aaron Vandeputte GAVs +1072 S/H/Ct C_rad/H/CtCt 300-1500 3.82E+02 2.98 0.00 7.3 0 0 0 0 4 Aaron Vandeputte GAVs +1073 S/H/Ct C_rad/CtCtCs 300-1500 1.07E+01 2.98 0.00 7.5 0 0 0 0 4 Aaron Vandeputte GAVs +1074 S/H/Ct Cb_rad 300-1500 1.49E+03 2.98 0.00 -5.6 0 0 0 0 4 Aaron Vandeputte GAVs +1075 S/H/Ct C_rad/H2/Cb 300-1500 3.46E+02 2.98 0.00 0.8 0 0 0 0 4 Aaron Vandeputte GAVs +1076 S/H/Ct C_rad/H/CbCs 300-1500 1.30E+02 2.98 0.00 0.4 0 0 0 0 4 Aaron Vandeputte GAVs +1077 S/H/Ct C_rad/CbCs2 300-1500 9.05E+00 2.98 0.00 -0.5 0 0 0 0 4 Aaron Vandeputte GAVs +1078 S/H/Ct C_rad/H2/S 300-1500 1.10E+02 2.98 0.00 -1.5 0 0 0 0 4 Aaron Vandeputte GAVs +1079 S/H/Ct C_rad/H/CsS 300-1500 2.59E+02 2.98 0.00 -2.7 0 0 0 0 4 Aaron Vandeputte GAVs +1080 S/H/Ct C_rad/Cs2S 300-1500 6.34E+01 2.98 0.00 -3.8 0 0 0 0 4 Aaron Vandeputte GAVs +1081 S/H/Ct Cd_rad/NonDeS 300-1500 3.01E+04 2.98 0.00 -3.7 0 0 0 0 4 Aaron Vandeputte GAVs +1082 S/H/Ct C_rad/H/CdS 300-1500 4.79E+02 2.98 0.00 5.6 0 0 0 0 4 Aaron Vandeputte GAVs +1083 S/H/Ct C_rad/CdCsS 300-1500 8.76E+01 2.98 0.00 5.1 0 0 0 0 4 Aaron Vandeputte GAVs +1084 S/H/Ct C_rad/H/CtS 300-1500 3.14E+02 2.98 0.00 4.8 0 0 0 0 4 Aaron Vandeputte GAVs +1085 S/H/Ct C_rad/CtCsS 300-1500 1.48E+03 2.98 0.00 4.9 0 0 0 0 4 Aaron Vandeputte GAVs +1086 S/H/Cb H_rad 300-1500 3.64E+03 2.98 0.00 -1.7 0 0 0 0 4 Aaron Vandeputte GAVs +1087 S/H/Cb C_methyl 300-1500 6.54E+01 2.98 0.00 -0.7 0 0 0 0 4 Aaron Vandeputte GAVs +1088 S/H/Cb C_rad/H2/Cs 300-1500 1.01E+01 2.98 0.00 -1.7 0 0 0 0 4 Aaron Vandeputte GAVs +1089 S/H/Cb C_rad/H/NonDeC 300-1500 1.24E+01 2.98 0.00 -2.6 0 0 0 0 4 Aaron Vandeputte GAVs +1090 S/H/Cb C_rad/Cs3 300-1500 2.75E+01 2.98 0.00 -4.2 0 0 0 0 4 Aaron Vandeputte GAVs +1091 S/H/Cb Cd_pri_rad 300-1500 1.73E+02 2.98 0.00 -3.1 0 0 0 0 4 Aaron Vandeputte GAVs +1092 S/H/Cb Cd_rad/NonDeC 300-1500 9.15E+01 2.98 0.00 -4.1 0 0 0 0 4 Aaron Vandeputte GAVs +1093 S/H/Cb Cd_rad/Cd 300-1500 6.15E+01 2.98 0.00 1.0 0 0 0 0 4 Aaron Vandeputte GAVs +1094 S/H/Cb Cd_rad/Ct 300-1500 9.71E+00 2.98 0.00 -1.6 0 0 0 0 4 Aaron Vandeputte GAVs +1095 S/H/Cb C_rad/H2/Cd 300-1500 4.52E+01 2.98 0.00 4.6 0 0 0 0 4 Aaron Vandeputte GAVs +1096 S/H/Cb C_rad/H/CdCs 300-1500 3.58E+01 2.98 0.00 4.7 0 0 0 0 4 Aaron Vandeputte GAVs +1097 S/H/Cb C_rad/CdCs2 300-1500 6.62E+00 2.98 0.00 4.1 0 0 0 0 4 Aaron Vandeputte GAVs +1098 S/H/Cb C_rad/H/CdCd 300-1500 7.40E+01 2.98 0.00 11.6 0 0 0 0 4 Aaron Vandeputte GAVs +1099 S/H/Cb C_rad/CdCdCs 300-1500 3.93E+00 2.98 0.00 11.6 0 0 0 0 4 Aaron Vandeputte GAVs +1100 S/H/Cb C_rad/H2/Ct 300-1500 3.91E+01 2.98 0.00 3.0 0 0 0 0 4 Aaron Vandeputte GAVs +1101 S/H/Cb C_rad/H/CtCs 300-1500 1.24E+01 2.98 0.00 2.7 0 0 0 0 4 Aaron Vandeputte GAVs +1102 S/H/Cb C_rad/CtCs2 300-1500 4.30E+00 2.98 0.00 2.1 0 0 0 0 4 Aaron Vandeputte GAVs +1103 S/H/Cb C_rad/H/CtCt 300-1500 3.10E+01 2.98 0.00 8.3 0 0 0 0 4 Aaron Vandeputte GAVs +1104 S/H/Cb C_rad/CtCtCs 300-1500 8.65E-01 2.98 0.00 8.5 0 0 0 0 4 Aaron Vandeputte GAVs +1105 S/H/Cb Cb_rad 300-1500 1.21E+02 2.98 0.00 -4.6 0 0 0 0 4 Aaron Vandeputte GAVs +1106 S/H/Cb C_rad/H2/Cb 300-1500 2.81E+01 2.98 0.00 1.8 0 0 0 0 4 Aaron Vandeputte GAVs +1107 S/H/Cb C_rad/H/CbCs 300-1500 1.06E+01 2.98 0.00 1.4 0 0 0 0 4 Aaron Vandeputte GAVs +1108 S/H/Cb C_rad/CbCs2 300-1500 7.35E-01 2.98 0.00 0.5 0 0 0 0 4 Aaron Vandeputte GAVs +1109 S/H/Cb C_rad/H2/S 300-1500 8.92E+00 2.98 0.00 -0.4 0 0 0 0 4 Aaron Vandeputte GAVs +1110 S/H/Cb C_rad/H/CsS 300-1500 2.10E+01 2.98 0.00 -1.7 0 0 0 0 4 Aaron Vandeputte GAVs +1111 S/H/Cb C_rad/Cs2S 300-1500 5.15E+00 2.98 0.00 -2.8 0 0 0 0 4 Aaron Vandeputte GAVs +1112 S/H/Cb Cd_rad/NonDeS 300-1500 2.44E+03 2.98 0.00 -2.7 0 0 0 0 4 Aaron Vandeputte GAVs +1113 S/H/Cb C_rad/H/CdS 300-1500 3.89E+01 2.98 0.00 6.6 0 0 0 0 4 Aaron Vandeputte GAVs +1114 S/H/Cb C_rad/CdCsS 300-1500 7.11E+00 2.98 0.00 6.1 0 0 0 0 4 Aaron Vandeputte GAVs +1115 S/H/Cb C_rad/H/CtS 300-1500 2.55E+01 2.98 0.00 5.8 0 0 0 0 4 Aaron Vandeputte GAVs +1116 S/H/Cb C_rad/CtCsS 300-1500 1.20E+02 2.98 0.00 5.9 0 0 0 0 4 Aaron Vandeputte GAVs +1117 S/H/NonDeS H_rad 300-1500 4.83E+04 2.98 0.00 -2.5 0 0 0 0 4 Aaron Vandeputte GAVs +1118 S/H/NonDeS C_methyl 300-1500 8.69E+02 2.98 0.00 -1.6 0 0 0 0 4 Aaron Vandeputte GAVs +1119 S/H/NonDeS C_rad/H2/Cs 300-1500 1.35E+02 2.98 0.00 -2.6 0 0 0 0 4 Aaron Vandeputte GAVs +1120 S/H/NonDeS C_rad/H/NonDeC 300-1500 1.64E+02 2.98 0.00 -3.5 0 0 0 0 4 Aaron Vandeputte GAVs +1121 S/H/NonDeS C_rad/Cs3 300-1500 3.65E+02 2.98 0.00 -5.1 0 0 0 0 4 Aaron Vandeputte GAVs +1122 S/H/NonDeS Cd_pri_rad 300-1500 2.30E+03 2.98 0.00 -4.0 0 0 0 0 4 Aaron Vandeputte GAVs +1123 S/H/NonDeS Cd_rad/NonDeC 300-1500 1.21E+03 2.98 0.00 -5.0 0 0 0 0 4 Aaron Vandeputte GAVs +1124 S/H/NonDeS Cd_rad/Cd 300-1500 8.17E+02 2.98 0.00 0.1 0 0 0 0 4 Aaron Vandeputte GAVs +1125 S/H/NonDeS Cd_rad/Ct 300-1500 1.29E+02 2.98 0.00 -2.5 0 0 0 0 4 Aaron Vandeputte GAVs +1126 S/H/NonDeS C_rad/H2/Cd 300-1500 6.00E+02 2.98 0.00 3.7 0 0 0 0 4 Aaron Vandeputte GAVs +1127 S/H/NonDeS C_rad/H/CdCs 300-1500 4.75E+02 2.98 0.00 3.8 0 0 0 0 4 Aaron Vandeputte GAVs +1128 S/H/NonDeS C_rad/CdCs2 300-1500 8.79E+01 2.98 0.00 3.2 0 0 0 0 4 Aaron Vandeputte GAVs +1129 S/H/NonDeS C_rad/H/CdCd 300-1500 9.82E+02 2.98 0.00 10.7 0 0 0 0 4 Aaron Vandeputte GAVs +1130 S/H/NonDeS C_rad/CdCdCs 300-1500 5.22E+01 2.98 0.00 10.8 0 0 0 0 4 Aaron Vandeputte GAVs +1131 S/H/NonDeS C_rad/H2/Ct 300-1500 5.19E+02 2.98 0.00 2.1 0 0 0 0 4 Aaron Vandeputte GAVs +1132 S/H/NonDeS C_rad/H/CtCs 300-1500 1.64E+02 2.98 0.00 1.8 0 0 0 0 4 Aaron Vandeputte GAVs +1133 S/H/NonDeS C_rad/CtCs2 300-1500 5.71E+01 2.98 0.00 1.2 0 0 0 0 4 Aaron Vandeputte GAVs +1134 S/H/NonDeS C_rad/H/CtCt 300-1500 4.12E+02 2.98 0.00 7.4 0 0 0 0 4 Aaron Vandeputte GAVs +1135 S/H/NonDeS C_rad/CtCtCs 300-1500 1.15E+01 2.98 0.00 7.6 0 0 0 0 4 Aaron Vandeputte GAVs +1136 S/H/NonDeS Cb_rad 300-1500 1.60E+03 2.98 0.00 -5.5 0 0 0 0 4 Aaron Vandeputte GAVs +1137 S/H/NonDeS C_rad/H2/Cb 300-1500 3.73E+02 2.98 0.00 0.9 0 0 0 0 4 Aaron Vandeputte GAVs +1138 S/H/NonDeS C_rad/H/CbCs 300-1500 1.40E+02 2.98 0.00 0.5 0 0 0 0 4 Aaron Vandeputte GAVs +1139 S/H/NonDeS C_rad/CbCs2 300-1500 9.76E+00 2.98 0.00 -0.4 0 0 0 0 4 Aaron Vandeputte GAVs +1140 S/H/NonDeS C_rad/H2/S 300-1500 1.18E+02 2.98 0.00 -1.3 0 0 0 0 4 Aaron Vandeputte GAVs +1141 S/H/NonDeS C_rad/H/CsS 300-1500 2.79E+02 2.98 0.00 -2.6 0 0 0 0 4 Aaron Vandeputte GAVs +1142 S/H/NonDeS C_rad/Cs2S 300-1500 6.83E+01 2.98 0.00 -3.7 0 0 0 0 4 Aaron Vandeputte GAVs +1143 S/H/NonDeS Cd_rad/NonDeS 300-1500 3.24E+04 2.98 0.00 -3.6 0 0 0 0 4 Aaron Vandeputte GAVs +1144 S/H/NonDeS C_rad/H/CdS 300-1500 5.17E+02 2.98 0.00 5.7 0 0 0 0 4 Aaron Vandeputte GAVs +1145 S/H/NonDeS C_rad/CdCsS 300-1500 9.44E+01 2.98 0.00 5.2 0 0 0 0 4 Aaron Vandeputte GAVs +1146 S/H/NonDeS C_rad/H/CtS 300-1500 3.38E+02 2.98 0.00 4.9 0 0 0 0 4 Aaron Vandeputte GAVs +1147 S/H/NonDeS C_rad/CtCsS 300-1500 1.59E+03 2.98 0.00 5.0 0 0 0 0 4 Aaron Vandeputte GAVs + +1148 S_pri S_pri_rad 300-1500 1.53E+03 3.17 0.00 2.1 0 0 0 0 4 Aaron Vandeputte GAVs +1149 S_pri S_rad/NonDeC 300-1500 7.90E+02 3.17 0.00 4.4 0 0 0 0 4 Aaron Vandeputte GAVs +1150 S_pri S_rad/Cd 300-1500 3.12E+02 3.17 0.00 0.3 0 0 0 0 4 Aaron Vandeputte GAVs +1151 S_pri S_rad/Ct 300-1500 9.01E+02 3.17 0.00 12.4 0 0 0 0 4 Aaron Vandeputte GAVs +1152 S_pri S_rad/Cb 300-1500 2.27E+02 3.17 0.00 2.5 0 0 0 0 4 Aaron Vandeputte GAVs +1153 S_pri S_rad/NonDeS 300-1500 1.64E+02 3.17 0.00 3.3 0 0 0 0 4 Aaron Vandeputte GAVs +1154 S/H/NonDeC S_pri_rad 300-1500 1.49E+03 3.17 0.00 -0.5 0 0 0 0 4 Aaron Vandeputte GAVs +1155 S/H/NonDeC S_rad/NonDeC 300-1500 7.68E+02 3.17 0.00 1.8 0 0 0 0 4 Aaron Vandeputte GAVs +1156 S/H/NonDeC S_rad/Cd 300-1500 3.04E+02 3.17 0.00 -2.3 0 0 0 0 4 Aaron Vandeputte GAVs +1157 S/H/NonDeC S_rad/Ct 300-1500 8.76E+02 3.17 0.00 9.8 0 0 0 0 4 Aaron Vandeputte GAVs +1158 S/H/NonDeC S_rad/Cb 300-1500 2.20E+02 3.17 0.00 -0.1 0 0 0 0 4 Aaron Vandeputte GAVs +1159 S/H/NonDeC S_rad/NonDeS 300-1500 1.59E+02 3.17 0.00 0.6 0 0 0 0 4 Aaron Vandeputte GAVs +1160 S/H/Cd S_pri_rad 300-1500 1.56E+03 3.17 0.00 -3.0 0 0 0 0 4 Aaron Vandeputte GAVs +1161 S/H/Cd S_rad/NonDeC 300-1500 8.01E+02 3.17 0.00 -0.7 0 0 0 0 4 Aaron Vandeputte GAVs +1162 S/H/Cd S_rad/Cd 300-1500 3.17E+02 3.17 0.00 -4.8 0 0 0 0 4 Aaron Vandeputte GAVs +1163 S/H/Cd S_rad/Ct 300-1500 9.14E+02 3.17 0.00 7.3 0 0 0 0 4 Aaron Vandeputte GAVs +1164 S/H/Cd S_rad/Cb 300-1500 2.30E+02 3.17 0.00 -2.6 0 0 0 0 4 Aaron Vandeputte GAVs +1165 S/H/Cd S_rad/NonDeS 300-1500 1.66E+02 3.17 0.00 -1.8 0 0 0 0 4 Aaron Vandeputte GAVs +1166 S/H/Ct S_pri_rad 300-1500 5.95E+02 3.17 0.00 -3.2 0 0 0 0 4 Aaron Vandeputte GAVs +1167 S/H/Ct S_rad/NonDeC 300-1500 3.06E+02 3.17 0.00 -0.9 0 0 0 0 4 Aaron Vandeputte GAVs +1168 S/H/Ct S_rad/Cd 300-1500 1.21E+02 3.17 0.00 -5.0 0 0 0 0 4 Aaron Vandeputte GAVs +1169 S/H/Ct S_rad/Ct 300-1500 3.49E+02 3.17 0.00 7.1 0 0 0 0 4 Aaron Vandeputte GAVs +1170 S/H/Ct S_rad/Cb 300-1500 8.78E+01 3.17 0.00 -2.9 0 0 0 0 4 Aaron Vandeputte GAVs +1171 S/H/Ct S_rad/NonDeS 300-1500 6.35E+01 3.17 0.00 -2.1 0 0 0 0 4 Aaron Vandeputte GAVs +1172 S/H/Cb S_pri_rad 300-1500 4.28E+02 3.17 0.00 -2.4 0 0 0 0 4 Aaron Vandeputte GAVs +1173 S/H/Cb S_rad/NonDeC 300-1500 2.20E+02 3.17 0.00 -0.1 0 0 0 0 4 Aaron Vandeputte GAVs +1174 S/H/Cb S_rad/Cd 300-1500 8.72E+01 3.17 0.00 -4.2 0 0 0 0 4 Aaron Vandeputte GAVs +1175 S/H/Cb S_rad/Ct 300-1500 2.51E+02 3.17 0.00 7.8 0 0 0 0 4 Aaron Vandeputte GAVs +1176 S/H/Cb S_rad/Cb 300-1500 6.32E+01 3.17 0.00 -2.1 0 0 0 0 4 Aaron Vandeputte GAVs +1177 S/H/Cb S_rad/NonDeS 300-1500 4.57E+01 3.17 0.00 -1.3 0 0 0 0 4 Aaron Vandeputte GAVs +1178 S/H/NonDeS S_pri_rad 300-1500 3.09E+02 3.17 0.00 -1.6 0 0 0 0 4 Aaron Vandeputte GAVs +1179 S/H/NonDeS S_rad/NonDeC 300-1500 1.59E+02 3.17 0.00 0.6 0 0 0 0 4 Aaron Vandeputte GAVs +1180 S/H/NonDeS S_rad/Cd 300-1500 6.30E+01 3.17 0.00 -3.4 0 0 0 0 4 Aaron Vandeputte GAVs +1181 S/H/NonDeS S_rad/Ct 300-1500 1.82E+02 3.17 0.00 8.6 0 0 0 0 4 Aaron Vandeputte GAVs +1182 S/H/NonDeS S_rad/Cb 300-1500 4.57E+01 3.17 0.00 -1.3 0 0 0 0 4 Aaron Vandeputte GAVs +1183 S/H/NonDeS S_rad/NonDeS 300-1500 3.30E+01 3.17 0.00 -0.5 0 0 0 0 4 Aaron Vandeputte GAVs + +// H abstractions involving H2C=S + +1184 S/H/NonDeC CS_pri_rad 300-1500 3.95E+02 3.17 0.00 0.6 0 0 0 0 4 Aaron Vandeputte GAVs +1185 CS_pri C_methyl 300-1500 8.32E+04 2.3 0.00 -0.1 0 0 0 0 4 Aaron Vandeputte GAVs + +// H abstractions involving SJJ +// 1186 H2 SJJ 300-1500 3.49E+07 1.650 0.0 21.4 0 0 0 0 4 Aaron Vandeputte GAVs +// 1187 C_methane SJJ 300-1500 1.73E+02 2.748 0.0 20.8 0 0 0 0 4 Aaron Vandeputte GAVs +// 1188 S/H/NonDeC SJJ 300-1500 4.69E+04 2.639 0.0 2.1 0 0 0 0 4 Aaron Vandeputte GAVs +// 1189 SsI-H H_rad 300-1500 1.42E+08 1.518 0.0 0.8 0 0 0 0 4 Aaron Vandeputte GAVs +// 1190 SsI-H C_methyl 300-1500 2.15E+04 2.289 0.0 0.1 0 0 0 0 4 Aaron Vandeputte GAVs +// 1191 SsI-H S_rad/NonDeC 300-1500 3.00E+02 3.026 0.0 -0.7 0 0 0 0 4 Aaron Vandeputte GAVs + +// H abstractions involving S and O +1192 S_pri O_pri_rad 300-1500 2.33E+04 2.61 0.0 11.35 0 0 0 0 3 CAC calculation CBS-QB3 1dhr +1193 S/H/NonDeC O_pri_rad 300-1500 3.49E+03 3.13 0.0 -1.73 0 0 0 0 3 CAC calculation CBS-QB3 1dhr +1194 S/H/NonDeC O_rad/NonDeC 300-1500 2.84E+04 2.79 0.0 2.64 0 0 0 0 3 CAC calculation CBS-QB3 1dhr +1195 S_pri O_rad/OneDe 300-1500 6.41E+02 2.60 0.0 -8.23 0 0 0 0 4 CAC calculation CBS-QB3 *HO approx* +1196 C/H2/CsS CO_rad/NonDe 300-1500 1.41E+01 3.53 0.0 13.23 0 0 0 0 3 CAC calculation CBS-QB3 1dhr +1197 C/H/CsOS Cs_rad 300-2000 6.68E-03 4.12 0.0 2.94 0 0 0 0 3 CAC calculation CBS-QB3 1dhr +1198 S/H/CO Cs_rad 300-1500 5.83E+04 1.97 0.0 -0.83 0 0 0 0 3 CAC calculation CBS-QB3 1dhr +1199 C/H/CsOS S_pri_rad 300-2000 2.89E+03 2.95 0.0 0.04 0 0 0 0 3 CAC calculation CBS-QB3 1dhr (py) + +500. CO_pri C_rad/H2/Cd\Cs_Cd\H2 600-2000 3.065e-02 3.95 0.0 12.22 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +501. C/H2/Cs\H3/Cs\H3 C_rad/Cs2/Cs\O 300-2000 9.11e-07 5.11 0 5.69 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +1002. C/H/Cs2/Cs\O C_rad/H/Cs\H3/Cs\H3 300-2000 2.35e-06 4.84 0 4.27 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +502. C/H2/Cs\Cs2/O C_rad/H/Cs\H3/Cs\H3 300-2000 1.06e-06 5.06 0 4.89 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +503. C/H3/Cd\Cs_Cd\H2 C_rad/H2/Cs\H\Cs\Cs|O 300-2000 8.39e-06 4.89 0 4.32 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +504. C/H3/Cd\Cs_Cd\H2 C_rad/Cs2/Cs\O 300-2000 1.44e-05 4.52 0 1.46 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +505. C/H3/Cd\Cs_Cd\H2 C_rad/H/Cs\H\Cs2/O 300-2000 4.91e-06 5.07 0 3.66 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +506. C/H3/Cd\Cs_Cd\H2 O_rad/Cs\H2\Cs|H|Cs2 300-2000 5.83e-01 3.74 0 1.45 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +507. C/H3/Cd\H_Cd\H2 C_rad/H2/Cs\H\Cs\Cs|O 300-2000 3.36e-05 4.75 0 4.13 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +508. C/H3/Cd\H_Cd\H2 C_rad/Cs2/Cs\O 300-2000 1.64e-06 4.98 0 3.18 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +509. C/H3/Cd\H_Cd\H2 C_rad/H/Cs\H\Cs2/O 300-2000 3.11e-06 4.97 0 3.64 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +510. C/H3/Cd\H_Cd\H2 O_rad/Cs\H2\Cs|H|Cs2 300-2000 1.19e-01 3.90 0 1.81 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +511. C/H3/Cs\H3 C_rad/H2/Cs\H\Cs\Cs|O 300-2000 3.21e-06 5.28 0 7.78 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +512. C/H/Cs2/Cs\O C_rad/H2/Cs\H3 300-2000 1.41e-05 4.83 0 4.37 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +513. C/H2/Cs\Cs2/O C_rad/H2/Cs\H3 300-2000 4.25e-06 5.01 0 5.01 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +514. C/H3/Cs\H3 O_rad/Cs\H2\Cs|H|Cs2 300-2000 5.07e-03 4.52 0 2.34 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +515. C/H/Cs2/Cs\O Cd_Cd\H2_pri_rad 300-2000 5.49e+00 3.33 0 0.63 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +516. C/H3/Cs\H2\Cs|O Cd_Cd\H2_rad/Cs 300-2000 3.11e-05 4.87 0 3.50 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +517. C/H2/Cs\Cs2/O Cd_Cd\H2_rad/Cs 300-2000 1.28e-02 4.09 0 1.31 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +518. C/H2/CO\H/Cs\H3 C_rad/H2/Cs\H\Cs\Cs|O 300-2000 1.56e-04 4.31 0 3.39 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +519. C/H/Cs2/Cs\O C_rad/H/CO\H/Cs\H3 300-2000 4.85e-04 4.37 0 9.66 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +520. C/H2/Cs\Cs2/O C_rad/H/CO\H/Cs\H3 300-2000 1.84e-03 4.02 0 7.92 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +521. C/H/Cs2CO H_rad 300-2000 2.08e+07 1.84 0 3.03 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +522. C/H3/Cd\Cs_Cd\H2 O_rad/Cd\H_Cd\H\Cs 300-2000 7.52e-08 5.77 0 12.04 0 0 0 0 3 MRH CBS-QB3 calculations w/o HR corrections +524. C/H3/Cd O_rad/NonDeO 300-1500 0.57833e-03 4.65 0 9.78 0 0 0 0 5 SSM due to lack of better value ref rate rule 525 +525. C/H3/Cd\H_Cd\H\Cs O_rad/NonDeO 300-1500 0.57833e-03 4.65 0 9.78 0 0 0 0 5 SSM CBS-QB3 calculations w/o HR corrections +526. H2O2 Cd_rad/NonDeC 300-1500 4.375e-01 3.59 0 -4.03 0 0 0 0 5 SSM due to lack of better value ref rate rule 527 +527. H2O2 Cd_Cd\H\Cs_rad/Cs 300-1500 4.375e-01 3.59 0 -4.03 0 0 0 0 5 SSM CBS-QB3 calculations w/o HR corrections +528. C/H2/OneDeC O_rad/NonDeO 300-1500 2.54e-04 4.59 0 7.16 0 0 0 0 5 SSM due to lack of better value ref rate rule 529 +529. C/H2/Cd\H_Cd\H2/Cs\H3 O_rad/NonDeO 300-1500 2.54e-04 4.59 0 7.16 0 0 0 0 5 SSM CBS-QB3 calculations w/o HR corrections +530. H2O2 Cd_pri_rad 300-1500 1.00e+00 3.52 0 -7.48 0 0 0 0 5 SSM due to lack of better value ref rate rule 531 +531. H2O2 Cd_Cd\H\Cs|H2|Cs_pri_rad 300-1500 1.00e+00 3.52 0 -7.48 0 0 0 0 5 SSM CBS-QB3 calculations w/o HR corrections +533. C_methane C2b 294-376 7.5e12 0.0 0 1.05 1.6e12 0.0 0 0.12 4 Matsugi et al 10.1021/jp1012494 +534. H2O2 O_rad/Cd\H_Cd\H\Cs|Cs 600-2000 3.495e-02 3.75 0.0 10.89 *3 0.0 0.0 2.0 3 MHS CBS-QB3 w/1dHR calculations +535. H2O2 O_rad/OneDe 600-2000 3.495e-02 3.75 0.0 10.89 *3 0.0 0.0 2.0 3 MHS CBS-QB3 w/1dHR calculations, see node 534. +536. H2O2 OOC 600-2000 9.2e-02 3.96 0.0 6.63 *3 0.0 0.0 2.0 3 MHS CBS-QB3 w/1dHR calculations +537. H2O2 O_rad/NonDeO 600-2000 9.2e-02 3.96 0.0 6.63 *3 0.0 0.0 2.0 3 MHS CBS-QB3 w/1dHR calculations, see node 536. +538. C/H2/Cd\H_Cd\H2/Cs\H3 OOC 600-2000 7.41e-3 4.313 0 8.016 *3 0 0 2.0 3 MRH CBS-QB3 calculations, w/1dHR corrections +539. H2O2 C_rad/H2/Cd\H_Cd\H2 600-2000 1.755e-02 4.22 0.0 9.86 *3 0.0 0.0 2.0 3 MHS CBS-QB3 w/1dHR calculations +540. CO/H/Cs\Cs|Cs O_rad/NonDeO 600-2000 1.91e-04 4.25 0.0 0.81 *3 0.0 0.0 2.0 3 MHS CBS-QB3 w/o 1dHR calculations + +// Added by AJ for autoxidation simulations +487. C/H2/NonDeC O2b 378-433 3.16E+14 0 0 43.30 0 0 0 0 4 ET Denisov, LN Denisova. Int J Chem Kinet 8:123-130, 1975 for BuCH2(CH-H)Me in benzene +//488. C/H3/Cs O_rad/NonDeO 300-1500 8.60E+3 0 0 16.02 0 0 0 0 4 Landolt Bornstein estimates for C16H33O2J + C16H34 +//489. C/H2/NonDeC O_rad/NonDeO 300-1500 8.60E+3 0 0 16.02 0 0 0 0 4 Landolt Bornstein estimates for C16H33O2J + C16H34 + +//Added by AJ for low temperature aromatic oxidation (given rank 1 so that RMG will presumably prefer these rates to others that it makes up) +//Notes: AJ did not find data for ethylbenzene + O2 or ethylbenzene + OH on the NIST Kinetics databasa, so values for toluene (per H) were used instead +541. C/H3/Cb O_pri_rad 500-1000 0.42e+13 0.0 0.0 2.59 0 0 0 0 3 Tully et al. experimental data (changed to per H) +542. C/H2/Cb O_pri_rad 500-1000 0.42e+13 0.0 0.0 2.59 0 0 0 0 3 Tully et al. experimental data (changed to per H) +543. C/H/Cb O_pri_rad 500-1000 0.42e+13 0.0 0.0 2.59 0 0 0 0 3 Tully et al. experimental data (changed to per H) +544. C/H3/Cb O_rad/NonDeO 600-1000 1.32e+11 0.0 0.0 14.08 0 0 0 0 3 Baulch et al. literature review (value for HO2 + toluene) (changed to per H) +545. C/H2/Cb O_rad/NonDeO 600-1000 1.33e+11 0.0 0.0 11.30 0 0 0 0 5 Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H) +546. C/H/Cb O_rad/NonDeO 600-1000 1.33e+11 0.0 0.0 11.30 0 0 0 0 5 Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H) +547. C/H3/Cb O2b 700-1200 0.6e+12 0.0 0.0 39.71 0 0 0 0 3 Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H) +548. C/H2/Cb O2b 700-1200 0.6e+12 0.0 0.0 39.71 0 0 0 0 5 Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H) +549. C/H/Cb O2b 700-1200 0.6e+12 0.0 0.0 39.71 0 0 0 0 5 Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H) + +//Added by AJ for ROOH + RJ = ROOJ + RH +// Previously RMG was using an averaging scheme using nodes 301-309 added above by MRH +// The nodes below are for R. + ROOH = RH + ROO +550. ROOH_pri C_rad/H/NonDeC 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 5 [AJ]Assumed to be same as for ROOH_sec +551. ROOH_sec C_rad/H/NonDeC 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 3 [AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo +552. ROOH_pri C_rad/H2/Cs 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 5 [AJ]Assumed to be same as for C_rad/H/NonDeC +553. ROOH_sec C_rad/H2/Cs 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 5 [AJ]Assumed to be same as for C_rad/H/NonDeC + +// The nodes below are for R1CJ(OOH)R2 + R3OOH = R1CJ(OOH)R2 + R3OO +554. ROOH_pri C_rad/OOH/Cs/Cs 500-1000 5.066E-14 7.18 0.0 -5.27 0 0 0 0 5 [AJ] Assumed to be same as for ROOH_sec +555. ROOH_sec C_rad/OOH/Cs/Cs 500-1000 5.066E-14 7.18 0.0 -5.27 0 0 0 0 3 [AJ] CBS-QB3 calculations with 1DHR corrections + +// The nodes below are for R1C(O) + R2OOH = R1C(O)H + R2OO +556. ROOH_pri CO_rad/NonDe 500-1000 9.569E-04 4.45 0.0 0.54 0 0 0 0 5 [AJ] Assumed to be same as for ROOH_sec +557. ROOH_sec CO_rad/NonDe 500-1000 9.569E-04 4.45 0.0 0.54 0 0 0 0 3 [AJ] CBS-QB3 calculations with 1DHR corrections + +// The nodes below are for R1C(O)-CJ-R2 + R3OOH = R1C(O)-C(H)R2 + R3OO +558. ROOH_pri C_rad/H/CO/Cs 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 5 [AJ] Assumed to be same as for ROOH_sec +559. ROOH_sec C_rad/H/CO/Cs 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 5 [AJ] Assumed to be same as for C_rad/H2/CO +560. ROOH_pri C_rad/H2/CO 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 5 [AJ] Assumed to be same as for ROOH_sec +561. ROOH_sec C_rad/H2/CO 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 3 [AJ] CBS-QB3 calculations with 1DHR corrections + +562. CS/H/NonDeC C_rad/H/CsS 300-1500 4.36E-10 4.56 0.0 4.77 0 0 0 0 3 CAC CBS-QB3 calc, 1dhr +563. CS/H/NonDeC C_rad/H2/Cs 300-1500 3.77E-01 3.63 0.0 3.98 0 0 0 0 3 CAC CBS-QB3 calc, 1dhr + + +// Reactions added by A.G. Vandeputte for hydrogen abstraction from JP-10 +// 5 new nodes were added October 22nd +// +// C/H2/NonDeC_5ring_fused6_1 : secondary C atom on a 5 ring, that is part of the fused 6 ring +// C/H/Cs3_5ring_fused6 : tertiary C atom on a fused 5 + 6 ring, e.g. tertiary site of norbornane +// C/H2/NonDeC_5ring_fused6_2 : secondary C atom on a 5 ring, that is not part of the fused 6 ring +// C/H/Cs3_5ring_adj5 : tertiary C atom on a C atom that is part of two non-fused 5 rings +// C/H2/NonDeC_5ring_alpha6ring : secondary C atom on a 5 ring, in alpha of the flanking 6 ring (JP10) +// C/H2/NonDeC_5ring_beta6ring : secondary C atom on a 5 ring, in beta of the flanking 6 ring (JP10) +// Rate coefficients were obtained by calculating the habstractions involving methyl using BMK/cbsb7 with inclusion of HR +// CBS-QB3 GAV°´s were then used to estimate the rate coefficients with a variety of radical sites +// +// Despite the fact they are not CBS-QB3 and use GA, I would give these a priority of 4. Aaron +// + +2001 C/H2/NonDeC_5ring_fused6_1 C_methyl 300-1500 1.27E-02 4.24 0.00 5.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2002 C/H2/NonDeC_5ring_fused6_1 C_rad/H2/Cs 300-1500 1.47E-03 4.24 0.00 6.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2003 C/H2/NonDeC_5ring_fused6_1 C_rad/H/NonDeC 300-1500 2.21E-03 4.24 0.00 7.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2004 C/H2/NonDeC_5ring_fused6_1 C_rad/Cs3 300-1500 6.60E-04 4.24 0.00 6.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2005 C/H2/NonDeC_5ring_fused6_1 C_rad/H2/Cd 300-1500 1.26E-02 4.24 0.00 16.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2006 C/H2/NonDeC_5ring_fused6_1 C_rad/H/CdCs 300-1500 5.67E-03 4.24 0.00 18.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2007 C/H2/NonDeC_5ring_fused6_1 C_rad/CdCs2 300-1500 8.81E-04 4.24 0.00 18.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2008 C/H2/NonDeC_5ring_fused6_1 C_rad/H/CdCd 300-1500 1.90E-02 4.24 0.00 24.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2009 C/H2/NonDeC_5ring_fused6_1 C_rad/CdCdCs 300-1500 9.61E-04 4.24 0.00 24.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2010 C/H2/NonDeC_5ring_fused6_1 C_rad/H2/Ct 300-1500 5.75E-03 4.24 0.00 12.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2011 C/H2/NonDeC_5ring_fused6_1 C_rad/H/CtCs 300-1500 1.36E-03 4.24 0.00 14.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2012 C/H2/NonDeC_5ring_fused6_1 C_rad/CtCs2 300-1500 5.49E-04 4.24 0.00 14.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2013 C/H2/NonDeC_5ring_fused6_1 C_rad/H/CtCt 300-1500 5.77E-03 4.24 0.00 19.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2014 C/H2/NonDeC_5ring_fused6_1 C_rad/CtCtCs 300-1500 1.61E-04 4.24 0.00 19.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2015 C/H2/NonDeC_5ring_fused6_1 C_rad/H2/Cb 300-1500 1.23E-02 4.24 0.00 14.6 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2016 C/H2/NonDeC_5ring_fused6_1 C_rad/H/CbCs 300-1500 3.61E-03 4.24 0.00 15.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2017 C/H2/NonDeC_5ring_fused6_1 C_rad/CbCs2 300-1500 9.77E-05 4.24 0.00 14.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2018 C/H2/NonDeC_5ring_fused6_1 Cd_pri_rad 300-1500 1.19E-02 4.24 0.00 1.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2019 C/H2/NonDeC_5ring_fused6_1 Cd_rad/NonDeC 300-1500 6.72E-03 4.24 0.00 1.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2020 C/H2/NonDeC_5ring_fused6_1 Cd_rad/Cd 300-1500 5.64E-03 4.24 0.00 8.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2021 C/H2/NonDeC_5ring_fused6_1 Cb_rad 300-1500 1.42E-02 4.24 0.00 -1.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2022 C/H2/NonDeC_5ring_fused6_1 Cd_rad/Ct 300-1500 1.21E-03 4.24 0.00 6.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2024 C/H/Cs3_5ring_fused6 C_methyl 300-1500 1.83E-02 4.24 0.00 7.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2025 C/H/Cs3_5ring_fused6 C_rad/H2/Cs 300-1500 1.60E-03 4.24 0.00 8.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2026 C/H/Cs3_5ring_fused6 C_rad/H/NonDeC 300-1500 1.81E-03 4.24 0.00 8.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2027 C/H/Cs3_5ring_fused6 C_rad/Cs3 300-1500 4.08E-04 4.24 0.00 8.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2028 C/H/Cs3_5ring_fused6 C_rad/H2/Cd 300-1500 1.25E-02 4.24 0.00 17.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2029 C/H/Cs3_5ring_fused6 C_rad/H/CdCs 300-1500 4.24E-03 4.24 0.00 18.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2030 C/H/Cs3_5ring_fused6 C_rad/CdCs2 300-1500 4.98E-04 4.24 0.00 18.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2031 C/H/Cs3_5ring_fused6 C_rad/H/CdCd 300-1500 1.30E-02 4.24 0.00 24.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2032 C/H/Cs3_5ring_fused6 C_rad/CdCdCs 300-1500 4.95E-04 4.24 0.00 24.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2033 C/H/Cs3_5ring_fused6 C_rad/H2/Ct 300-1500 5.70E-03 4.24 0.00 13.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2034 C/H/Cs3_5ring_fused6 C_rad/H/CtCs 300-1500 1.02E-03 4.24 0.00 14.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2035 C/H/Cs3_5ring_fused6 C_rad/CtCs2 300-1500 3.10E-04 4.24 0.00 15.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2036 C/H/Cs3_5ring_fused6 C_rad/H/CtCt 300-1500 3.94E-03 4.24 0.00 19.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2037 C/H/Cs3_5ring_fused6 C_rad/CtCtCs 300-1500 8.32E-05 4.24 0.00 19.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2038 C/H/Cs3_5ring_fused6 C_rad/H2/Cb 300-1500 1.22E-02 4.24 0.00 15.6 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2039 C/H/Cs3_5ring_fused6 C_rad/H/CbCs 300-1500 2.70E-03 4.24 0.00 15.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2040 C/H/Cs3_5ring_fused6 C_rad/CbCs2 300-1500 5.52E-05 4.24 0.00 14.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2041 C/H/Cs3_5ring_fused6 Cd_pri_rad 300-1500 1.72E-02 4.24 0.00 3.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2042 C/H/Cs3_5ring_fused6 Cd_rad/NonDeC 300-1500 7.30E-03 4.24 0.00 3.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2043 C/H/Cs3_5ring_fused6 Cd_rad/Cd 300-1500 8.13E-03 4.24 0.00 10.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2044 C/H/Cs3_5ring_fused6 Cb_rad 300-1500 2.05E-02 4.24 0.00 0.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2045 C/H/Cs3_5ring_fused6 Cd_rad/Ct 300-1500 1.74E-03 4.24 0.00 8.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2047 C/H2/NonDeC_5ring_fused6_2 C_methyl 300-1500 7.26E-03 4.24 0.00 7.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2048 C/H2/NonDeC_5ring_fused6_2 C_rad/H2/Cs 300-1500 8.42E-04 4.24 0.00 8.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2049 C/H2/NonDeC_5ring_fused6_2 C_rad/H/NonDeC 300-1500 1.27E-03 4.24 0.00 9.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2050 C/H2/NonDeC_5ring_fused6_2 C_rad/Cs3 300-1500 3.78E-04 4.24 0.00 8.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2051 C/H2/NonDeC_5ring_fused6_2 C_rad/H2/Cd 300-1500 7.24E-03 4.24 0.00 18.6 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2052 C/H2/NonDeC_5ring_fused6_2 C_rad/H/CdCs 300-1500 3.25E-03 4.24 0.00 20.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2053 C/H2/NonDeC_5ring_fused6_2 C_rad/CdCs2 300-1500 5.05E-04 4.24 0.00 20.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2054 C/H2/NonDeC_5ring_fused6_2 C_rad/H/CdCd 300-1500 1.09E-02 4.24 0.00 26.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2055 C/H2/NonDeC_5ring_fused6_2 C_rad/CdCdCs 300-1500 5.50E-04 4.24 0.00 26.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2056 C/H2/NonDeC_5ring_fused6_2 C_rad/H2/Ct 300-1500 3.29E-03 4.24 0.00 14.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2057 C/H2/NonDeC_5ring_fused6_2 C_rad/H/CtCs 300-1500 7.79E-04 4.24 0.00 16.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2058 C/H2/NonDeC_5ring_fused6_2 C_rad/CtCs2 300-1500 3.14E-04 4.24 0.00 16.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2059 C/H2/NonDeC_5ring_fused6_2 C_rad/H/CtCt 300-1500 3.31E-03 4.24 0.00 21.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2060 C/H2/NonDeC_5ring_fused6_2 C_rad/CtCtCs 300-1500 9.25E-05 4.24 0.00 21.6 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2061 C/H2/NonDeC_5ring_fused6_2 C_rad/H2/Cb 300-1500 7.06E-03 4.24 0.00 16.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2062 C/H2/NonDeC_5ring_fused6_2 C_rad/H/CbCs 300-1500 2.06E-03 4.24 0.00 17.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2063 C/H2/NonDeC_5ring_fused6_2 C_rad/CbCs2 300-1500 5.60E-05 4.24 0.00 16.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2064 C/H2/NonDeC_5ring_fused6_2 Cd_pri_rad 300-1500 6.84E-03 4.24 0.00 3.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2065 C/H2/NonDeC_5ring_fused6_2 Cd_rad/NonDeC 300-1500 3.85E-03 4.24 0.00 3.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2066 C/H2/NonDeC_5ring_fused6_2 Cd_rad/Cd 300-1500 3.23E-03 4.24 0.00 10.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2067 C/H2/NonDeC_5ring_fused6_2 Cb_rad 300-1500 8.13E-03 4.24 0.00 0.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2068 C/H2/NonDeC_5ring_fused6_2 Cd_rad/Ct 300-1500 6.93E-04 4.24 0.00 8.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2070 C/H/Cs3_5ring_adj5 C_methyl 300-1500 6.65E-03 4.24 0.00 5.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2071 C/H/Cs3_5ring_adj5 C_rad/H2/Cs 300-1500 5.82E-04 4.24 0.00 6.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2072 C/H/Cs3_5ring_adj5 C_rad/H/NonDeC 300-1500 6.60E-04 4.24 0.00 6.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2073 C/H/Cs3_5ring_adj5 C_rad/Cs3 300-1500 1.49E-04 4.24 0.00 5.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2074 C/H/Cs3_5ring_adj5 C_rad/H2/Cd 300-1500 4.57E-03 4.24 0.00 15.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2075 C/H/Cs3_5ring_adj5 C_rad/H/CdCs 300-1500 1.54E-03 4.24 0.00 16.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2076 C/H/Cs3_5ring_adj5 C_rad/CdCs2 300-1500 1.81E-04 4.24 0.00 16.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2077 C/H/Cs3_5ring_adj5 C_rad/H/CdCd 300-1500 4.73E-03 4.24 0.00 22.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2078 C/H/Cs3_5ring_adj5 C_rad/CdCdCs 300-1500 1.80E-04 4.24 0.00 22.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2079 C/H/Cs3_5ring_adj5 C_rad/H2/Ct 300-1500 2.08E-03 4.24 0.00 11.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2080 C/H/Cs3_5ring_adj5 C_rad/H/CtCs 300-1500 3.71E-04 4.24 0.00 12.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2081 C/H/Cs3_5ring_adj5 C_rad/CtCs2 300-1500 1.13E-04 4.24 0.00 12.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2082 C/H/Cs3_5ring_adj5 C_rad/H/CtCt 300-1500 1.44E-03 4.24 0.00 16.6 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2083 C/H/Cs3_5ring_adj5 C_rad/CtCtCs 300-1500 3.03E-05 4.24 0.00 17.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2084 C/H/Cs3_5ring_adj5 C_rad/H2/Cb 300-1500 4.46E-03 4.24 0.00 13.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2085 C/H/Cs3_5ring_adj5 C_rad/H/CbCs 300-1500 9.83E-04 4.24 0.00 13.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2086 C/H/Cs3_5ring_adj5 C_rad/CbCs2 300-1500 2.01E-05 4.24 0.00 12.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2087 C/H/Cs3_5ring_adj5 Cd_pri_rad 300-1500 6.27E-03 4.24 0.00 0.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2088 C/H/Cs3_5ring_adj5 Cd_rad/NonDeC 300-1500 2.66E-03 4.24 0.00 1.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2089 C/H/Cs3_5ring_adj5 Cd_rad/Cd 300-1500 2.96E-03 4.24 0.00 8.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2090 C/H/Cs3_5ring_adj5 Cb_rad 300-1500 7.45E-03 4.24 0.00 -1.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2091 C/H/Cs3_5ring_adj5 Cd_rad/Ct 300-1500 6.35E-04 4.24 0.00 5.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2093 C/H2/NonDeC_5ring_alpha6ring C_methyl 300-1500 1.04E-02 4.24 0.00 6.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2094 C/H2/NonDeC_5ring_alpha6ring C_rad/H2/Cs 300-1500 1.21E-03 4.24 0.00 7.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2095 C/H2/NonDeC_5ring_alpha6ring C_rad/H/NonDeC 300-1500 1.82E-03 4.24 0.00 7.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2096 C/H2/NonDeC_5ring_alpha6ring C_rad/Cs3 300-1500 5.43E-04 4.24 0.00 7.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2097 C/H2/NonDeC_5ring_alpha6ring C_rad/H2/Cd 300-1500 1.04E-02 4.24 0.00 17.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2098 C/H2/NonDeC_5ring_alpha6ring C_rad/H/CdCs 300-1500 4.66E-03 4.24 0.00 18.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2099 C/H2/NonDeC_5ring_alpha6ring C_rad/CdCs2 300-1500 7.24E-04 4.24 0.00 18.6 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2100 C/H2/NonDeC_5ring_alpha6ring C_rad/H/CdCd 300-1500 1.56E-02 4.24 0.00 25.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2101 C/H2/NonDeC_5ring_alpha6ring C_rad/CdCdCs 300-1500 7.89E-04 4.24 0.00 25.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2102 C/H2/NonDeC_5ring_alpha6ring C_rad/H2/Ct 300-1500 4.72E-03 4.24 0.00 13.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2103 C/H2/NonDeC_5ring_alpha6ring C_rad/H/CtCs 300-1500 1.12E-03 4.24 0.00 14.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2104 C/H2/NonDeC_5ring_alpha6ring C_rad/CtCs2 300-1500 4.51E-04 4.24 0.00 15.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2105 C/H2/NonDeC_5ring_alpha6ring C_rad/H/CtCt 300-1500 4.74E-03 4.24 0.00 19.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2106 C/H2/NonDeC_5ring_alpha6ring C_rad/CtCtCs 300-1500 1.33E-04 4.24 0.00 20.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2107 C/H2/NonDeC_5ring_alpha6ring C_rad/H2/Cb 300-1500 1.01E-02 4.24 0.00 15.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2108 C/H2/NonDeC_5ring_alpha6ring C_rad/H/CbCs 300-1500 2.96E-03 4.24 0.00 15.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2109 C/H2/NonDeC_5ring_alpha6ring C_rad/CbCs2 300-1500 8.03E-05 4.24 0.00 14.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2110 C/H2/NonDeC_5ring_alpha6ring Cd_pri_rad 300-1500 9.81E-03 4.24 0.00 1.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2111 C/H2/NonDeC_5ring_alpha6ring Cd_rad/NonDeC 300-1500 5.52E-03 4.24 0.00 2.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2112 C/H2/NonDeC_5ring_alpha6ring Cd_rad/Cd 300-1500 4.63E-03 4.24 0.00 9.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2113 C/H2/NonDeC_5ring_alpha6ring Cb_rad 300-1500 1.17E-02 4.24 0.00 -1.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2114 C/H2/NonDeC_5ring_alpha6ring Cd_rad/Ct 300-1500 9.94E-04 4.24 0.00 6.6 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2116 C/H2/NonDeC_5ring_beta6ring C_methyl 300-1500 1.51E-02 4.24 0.00 5.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2117 C/H2/NonDeC_5ring_beta6ring C_rad/H2/Cs 300-1500 1.75E-03 4.24 0.00 7.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2118 C/H2/NonDeC_5ring_beta6ring C_rad/H/NonDeC 300-1500 2.63E-03 4.24 0.00 7.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2119 C/H2/NonDeC_5ring_beta6ring C_rad/Cs3 300-1500 7.87E-04 4.24 0.00 7.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2120 C/H2/NonDeC_5ring_beta6ring C_rad/H2/Cd 300-1500 1.51E-02 4.24 0.00 16.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2121 C/H2/NonDeC_5ring_beta6ring C_rad/H/CdCs 300-1500 6.75E-03 4.24 0.00 18.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2122 C/H2/NonDeC_5ring_beta6ring C_rad/CdCs2 300-1500 1.05E-03 4.24 0.00 18.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2123 C/H2/NonDeC_5ring_beta6ring C_rad/H/CdCd 300-1500 2.26E-02 4.24 0.00 24.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2124 C/H2/NonDeC_5ring_beta6ring C_rad/CdCdCs 300-1500 1.14E-03 4.24 0.00 24.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2125 C/H2/NonDeC_5ring_beta6ring C_rad/H2/Ct 300-1500 6.85E-03 4.24 0.00 13.0 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2126 C/H2/NonDeC_5ring_beta6ring C_rad/H/CtCs 300-1500 1.62E-03 4.24 0.00 14.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2127 C/H2/NonDeC_5ring_beta6ring C_rad/CtCs2 300-1500 6.54E-04 4.24 0.00 14.6 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2128 C/H2/NonDeC_5ring_beta6ring C_rad/H/CtCt 300-1500 6.88E-03 4.24 0.00 19.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2129 C/H2/NonDeC_5ring_beta6ring C_rad/CtCtCs 300-1500 1.92E-04 4.24 0.00 19.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2130 C/H2/NonDeC_5ring_beta6ring C_rad/H2/Cb 300-1500 1.47E-02 4.24 0.00 14.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2131 C/H2/NonDeC_5ring_beta6ring C_rad/H/CbCs 300-1500 4.30E-03 4.24 0.00 15.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2132 C/H2/NonDeC_5ring_beta6ring C_rad/CbCs2 300-1500 1.16E-04 4.24 0.00 14.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2133 C/H2/NonDeC_5ring_beta6ring Cd_pri_rad 300-1500 1.42E-02 4.24 0.00 1.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2134 C/H2/NonDeC_5ring_beta6ring Cd_rad/NonDeC 300-1500 8.00E-03 4.24 0.00 1.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2135 C/H2/NonDeC_5ring_beta6ring Cd_rad/Cd 300-1500 6.72E-03 4.24 0.00 9.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2136 C/H2/NonDeC_5ring_beta6ring Cb_rad 300-1500 1.69E-02 4.24 0.00 -1.4 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +2137 C/H2/NonDeC_5ring_beta6ring Cd_rad/Ct 300-1500 1.44E-03 4.24 0.00 6.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) + +// Additional rate coefficients for reactions involving O radicals +// +// Calculated with BMK using the HO approach, 1D-HR calculations underway (October 22nd) +// Some barriers are significant below the entrance/exit channel and a two TS model might be needed. +// There is a likelyhood that the calculated rate coefficients overestimate the real values. +// + +3021 C/H2/NonDeC_5ring_fused6_1 O_pri_rad 300-1500 8.61E+04 2.38 0.0 -1.8 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10 +3022 C/H/Cs3_5ring_fused6 O_pri_rad 300-1500 2.78E+05 2.38 0.0 -1.0 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10 +3023 C/H2/NonDeC_5ring_fused6_2 O_pri_rad 300-1500 8.44E+04 2.38 0.0 -0.9 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10 +3024 C/H/Cs3_5ring_adj5 O_pri_rad 300-1500 5.67E+04 2.38 0.0 -2.7 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10 +3025 C/H2/NonDeC_5ring_alpha6ring O_pri_rad 300-1500 6.88E+04 2.38 0.0 -1.6 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10 +3026 C/H2/NonDeC_5ring_beta6ring O_pri_rad 300-1500 1.51E+05 2.38 0.0 -1.5 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10 + +// A.G. Vandeputte, flagged out, seems to correspond with NIST data but leads to too fast combustion +// also other networks (e.g. Mani Sarathy) has similar reactions as this that are much slower, so I decided to take it out +//3029 Orad_O_H Y_rad 300-1500 2E+12 0.0 0.0 0.0 0 0 0 0 5 Good guess based on NIST data + +3030 C/H2/NonDeC_5ring_fused6_1 H_rad 300-1500 2.87E+03 3.02 0.0 4.5 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10 +3031 C/H/Cs3_5ring_fused6 H_rad 300-1500 4.52E+03 3.02 0.0 8.3 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10 +3032 C/H2/NonDeC_5ring_fused6_2 H_rad 300-1500 3.18E+03 3.02 0.0 7.7 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10 +3033 C/H/Cs3_5ring_adj5 H_rad 300-1500 3.84E+03 3.02 0.0 3.8 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10 +3034 C/H2/NonDeC_5ring_alpha6ring H_rad 300-1500 2.22E+03 3.02 0.0 5.3 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10 +3035 C/H2/NonDeC_5ring_beta6ring H_rad 300-1500 4.02E+03 3.02 0.0 4.9 0 0 0 0 4 Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10 + +// Additional rate coefficients for hydrogen abstraction by JP10rads from allylic and diallylic (diallylic were set to allylic) + +3040 C_rad/H/NonDeC_5ring_fused6_1 C/H3/Cd 300-1500 8.14E-04 4.24 0.0 6.8 0 0 0 0 4 Aaron Vandeputte BMK +3041 C_rad/Cs3_5ring_adj5 C/H3/Cd 300-1500 4.41E-04 4.24 0.0 5.9 0 0 0 0 4 Aaron Vandeputte BMK +3042 C_rad/H/NonDeC_5ring_alpha6ring C/H3/Cd 300-1500 3.16E-04 4.24 0.0 8.2 0 0 0 0 4 Aaron Vandeputte BMK +3043 C_rad/H/NonDeC_5ring_beta6ring C/H3/Cd 300-1500 9.67E-05 4.24 0.0 7.6 0 0 0 0 4 Aaron Vandeputte BMK +// Estimated from C_rad/Cs3_5ring_adj5 +3044 C_rad/H/NonDeC_5ring_fused6_2 C/H3/Cd 300-1500 4.41E-04 4.24 0.0 5.9 0 0 0 0 4 Aaron Vandeputte BMK +3045 C_rad/Cs3_5ring_fused6 C/H3/Cd 300-1500 4.41E-04 4.24 0.0 5.9 0 0 0 0 4 Aaron Vandeputte BMK + +// Estimated from C/H3/Cd\H_Cd\H2 + +3046 C_rad/H/NonDeC_5ring_fused6_1 C/H2/CdCd 300-1500 8.14E-04 4.24 0.0 6.8 0 0 0 0 4 Estimated value +3047 C_rad/Cs3_5ring_adj5 C/H2/CdCd 300-1500 4.41E-04 4.24 0.0 5.9 0 0 0 0 4 Estimated value +3048 C_rad/H/NonDeC_5ring_alpha6ring C/H2/CdCd 300-1500 3.16E-04 4.24 0.0 8.2 0 0 0 0 4 Estimated value +3049 C_rad/H/NonDeC_5ring_beta6ring C/H2/CdCd 300-1500 9.67E-05 4.24 0.0 7.6 0 0 0 0 4 Estimated value +3050 C_rad/H/NonDeC_5ring_fused6_2 C/H2/CdCd 300-1500 4.41E-04 4.24 0.0 5.9 0 0 0 0 4 Estimated value +3050 C_rad/Cs3_5ring_fused6 C/H2/CdCd 300-1500 4.41E-04 4.24 0.0 5.9 0 0 0 0 4 Estimated value + +// H abstractions by vinylic radicals, extract from AI database AG Vandeputte +3053 H2 Cd_Cd\H2_pri_rad 300-1500 2.33E-02 4.24 0 3.2 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +3054 C_methane Cd_Cd\H2_pri_rad 300-1500 1.32E-02 4.24 0 5.9 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +3055 C/H3/Cs Cd_Cd\H2_pri_rad 300-1500 1.99E-02 4.24 0 3.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +3056 C/H2/NonDeC Cd_Cd\H2_pri_rad 300-1500 4.55E-02 4.24 0 1.5 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +3057 C/H/Cs3 Cd_Cd\H2_pri_rad 300-1500 2.74E-02 4.24 0 -0.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +3058 C/H3/Cd Cd_Cd\H2_pri_rad 300-1500 4.08E-03 4.24 0 0.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +3059 C/H2/CdCs Cd_Cd\H2_pri_rad 300-1500 1.62E-02 4.24 0 -1.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +3060 C/H3/Ct Cd_Cd\H2_pri_rad 300-1500 1.13E-02 4.24 0 0.8 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +3061 C/H2/CtCs Cd_Cd\H2_pri_rad 300-1500 1.55E-02 4.24 0 -0.7 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +3062 C/H3/Cb Cd_Cd\H2_pri_rad 300-1500 3.64E-03 4.24 0 2.1 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) +3063 C/H2/CbCs Cd_Cd\H2_pri_rad 300-1500 5.37E-03 4.24 0 0.3 0 0 0 0 4 Aaron Vandeputte GAVs BMK/6-311G(2,d,p) + +// Reference: Accurate High-Temperature Reaction Networks for Alternative Fuels: Butanol Isomers +// Ind. Eng. Chem. Res., Vol. 49, No. 21, 2010 doi: 10.1021/ie1005349 +3064 C/H3/Cs\H\Cs\O H_rad 300-2000 1.89E+6 2.21 0 7.5 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349 +3065 C/H/Cs2O H_rad 300-2000 4.14E+5 2.34 0 2.68 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349 + +3066 C/H3/Cs\H\Cs\O C_methyl 300-2000 0.473 3.6 0 11.05 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349 +3067 C/H/Cs2O C_methyl 300-2000 0.389 3.53 0 4.01 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349 + +3068 C/H2/CdCs H_rad 300-2000 2.25E+4 2.67 0 3.48 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349 +3069 C/H2/CdCs C_methyl 300-2000 1.02E-1 3.99 0 6.27 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349 + +// 3070 same as rate rule 3071 +3070 C/H3/Cd\H_Cd\H2 H_rad 300-2000 1.12E+3 3.14 0 4.29 0 0 0 0 3 same as rule 3072. ref: doi: 10.1021/ie1005349 +3071 C/H3/Cd\H_Cd\H\Cs H_rad 300-2000 1.12E+3 3.14 0 4.29 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349 + +// 3072 same as rate rule 3073 +3072 C/H3/Cd\H_Cd\H2 C_methyl 300-2000 2.4E-2 4.25 0 7.53 0 0 0 0 3 same as rule 3072. ref: doi: 10.1021/ie1005349 +3073 C/H3/Cd\H_Cd\H\Cs C_methyl 300-2000 2.4E-2 4.25 0 7.53 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349 + +3074 C/H3/Cd\Cs_Cd\H2 H_rad 300-2000 8.38E+2 3.18 0 4.37 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349 +3075 C/H3/Cd\Cs_Cd\H2 C_methyl 300-2000 1.98E-2 4.26 0 7.55 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349 + +3076 Cd/H/NonDeC H_rad 300-1500 3.86E-01 4.34 0.00 6.3 0 0 0 0 3 Aaron Vandeputte GAVs CBS-QB3 +3077 Cd/H/NonDeC C_methyl 300-1500 9.15E-03 4.34 0.00 8.4 0 0 0 0 3 Aaron Vandeputte GAVs CBS-QB3 +3078 Cd/H/NonDeC C_rad/H2/Cs 300-1500 1.28E-03 4.34 0.00 9.7 0 0 0 0 3 Aaron Vandeputte GAVs CBS-QB3 +3079 Cd/H/NonDeC C_rad/H/NonDeC 300-1500 1.48E-03 4.34 0.00 10.3 0 0 0 0 3 Aaron Vandeputte GAVs CBS-QB3 +3080 Cd/H/NonDeC C_rad/Cs3 300-1500 1.48E-03 4.34 0.00 10.2 0 0 0 0 3 Aaron Vandeputte GAVs CBS-QB3 + +// iBuOH + OH (communication from truhlar group) refitted to arrhenius form +3081 C/H2/Cs\Cs2/O O_pri_rad 300-2000 2.16E+6 2.002 0.00 -0.113 0 0 0 0 3 +3083 C/H/Cs2/Cs\O O_pri_rad 300-2000 3.476E+4 2.458 0.00 -0.155 0 0 0 0 3 +3085 C/H3/Cs\H\Cs\Cs|O O_pri_rad 300-2000 2.3E+8 1.225 0.00 -0.467 0 0 0 0 3 +3087 O/H/NonDeC O_pri_rad 300-2000 3.35E+4 2.378 0.00 -0.881 0 0 0 0 3 + +// iBuOH+H SSM CBS-QB3 1dHR +3088 C/H3/Cs\H\Cs\Cs|O H_rad 300-2000 4.5E+6 1.76 0.00 7.45 0 0 0 0 3 SSM CBS-QB3 with 1-dHR corrections +3090 C/H/Cs2/Cs\O H_rad 300-2000 1.74E+7 1.48 0.00 3.44 0 0 0 0 3 SSM CBS-QB3 with 1-dHR corrections +3092 C/H2/Cs\Cs2/O H_rad 300-2000 5.5E+6 1.59 0.00 3.35 0 0 0 0 3 SSM CBS-QB3 with 1-dHR corrections +3094 O/H/NonDeC H_rad 300-2000 4.05E+4 2.38 0.00 9.34 0 0 0 0 3 SSM CBS-QB3 with 1-dHR corrections + +// iBuOH+CH3 SSM CBS-QB3 1dHR +3095 C/H3/Cs\H\Cs\Cs|O C_methyl 300-2000 2.68E-1 3.59 0.00 7.72 0 0 0 0 3 SSM CBS-QB3 with 1-dHR corrections +3097 C/H/Cs2/Cs\O C_methyl 300-2000 4.14E+2 2.87 0.00 4.9 0 0 0 0 3 SSM CBS-QB3 with 1-dHR corrections +3099 C/H2/Cs\Cs2/O C_methyl 300-2000 7.65 3.31 0.00 6.95 0 0 0 0 3 SSM CBS-QB3 with 1-dHR corrections +3101 O/H/NonDeC C_methyl 300-2000 2.32 3.49 0.00 6.09 0 0 0 0 3 SSM CBS-QB3 with 1-dHR corrections + +// iBuOH+C2H3 SSM CBS-QB3 1dHR +3102 C/H3/Cs\H\Cs\Cs|O Cd_Cd\H2_pri_rad 300-2000 1.8E-4 4.55 0.00 3.5 0 0 0 0 3 SSM CBS-QB3 with 1-dHR corrections +3104 C/H/Cs2/Cs\O Cd_Cd\H2_pri_rad 300-2000 2.7E-2 3.9 0.00 0.684 0 0 0 0 3 SSM CBS-QB3 with 1-dHR corrections +3106 C/H2/Cs\Cs2/O Cd_Cd\H2_pri_rad 300-2000 2.6E-2 3.9 0.00 0.86 0 0 0 0 3 SSM CBS-QB3 with 1-dHR corrections + +// iBuOH+O SSM estimates +//!Values for -alpha,-gamma,-O come from C2H5OH+O TST calculations: +//! C. W. Wu, Y. P. Lee, S. C. Xu, M. C. Lin, J. Phys. Chem. A 111 (2007) 6693-6703. +// -alpha is 2*k(C2H5OH+O=OH+CH2CH2OH) +3108 C/H3/Cs\H\Cs\Cs|O O_atom_triplet 300-2000 3.23E2 3.23 0.00 4.66 0 0 0 0 5 C2H5OH+O=OH+CH2CH2OH + +//!The following comes from: W. Tsang, "Chemical kinetic database for comubstion chemistry. Part IV. Isobutane" +//! J. Phys. Chem. Ref. Data. 19 (1990) 1-68 +//!The kinetic rate is for iso-butane + O = OH + tert-C4H9 +3110 C/H/Cs2/Cs\O O_atom_triplet 300-2000 7.8E+4 2.5 0.00 1.11 0 0 0 0 5 iso-butane + O = OH + tert-C4H9 + +// iBuOH+O SSM estimates +//!Values for -alpha,-gamma,-O come from C2H5OH+O TST calculations: +//! C. W. Wu, Y. P. Lee, S. C. Xu, M. C. Lin, J. Phys. Chem. A 111 (2007) 6693-6703. +// -alpha is 2*k(C2H5OH+O=OH+CH2CH2OH) +3112 C/H2/Cs\Cs2/O O_atom_triplet 300-2000 7.25E4 2.47 0.00 0.88 0 0 0 0 5 C2H5OH+O=OH+CH3CHOH +3114 O/H/NonDeC O_atom_triplet 300-2000 1.46E-3 4.73 0.00 1.73 0 0 0 0 5 C2H5OH+O=OH+CH3CH2O + +// iBuOH+HO2 SSM CBS-QB3 without 1dHR +//gamma +3115 C_rad/H2/Cs\H\Cs\Cs|O H2O2 300-2000 1.5 3.28 0.00 1.05 0 0 0 0 5 SSM CBS-QB3 without 1-dHR corrections +3117 C_rad/H2/Cs H2O2 300-2000 1.5 3.28 0.00 1.05 0 0 0 0 5 same as 3116 +//beta +3119 C_rad/Cs2/Cs\O H2O2 300-2000 1.455 3.31 0.00 1.41 0 0 0 0 5 SSM CBS-QB3 without 1-dHR corrections +//alpha +3121 C_rad/H/Cs\H\Cs2/O H2O2 300-2000 2.85E+1 3.04 0.00 1.21 0 0 0 0 5 SSM CBS-QB3 without 1-dHR corrections + +// Kinetics of the hydrogen atom abstraction reactions from 1-butanol by hydroxyl radical: theory matches experiment and more. +// Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +// doi: 10.1021/jp310910f + +3122 O/H/NonDeC O_pri_rad 300-2000 4.95E-1 3.88 0.00 -1.632 0 0 0 0 2 CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors +3123 C/H2/CsO O_pri_rad 300-2000 2.155E+4 2.6 0.00 -1.738 0 0 0 0 2 CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors +3124 C/H2/Cs/Cs\O O_pri_rad 300-2000 2.275E+1 3.37 0.00 -2.638 0 0 0 0 2 CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors +3125 C/H2/Cs/Cs\Cs|O O_pri_rad 300-2000 3.7E+1 3.31 0.00 -2.189 0 0 0 0 2 CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors +3126 C/H3/Cs O_pri_rad 300-2000 0.47E+5 2.31 0.00 0.394 0 0 0 0 2 CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors + +// SSM estimates +// C. W. Wu, Y. P. Lee, S. C. Xu, M. C. Lin, J. Phys. Chem. A 111 (2007) 6693-6703. +// Values for -beta,-gamma come from branching ratio for k(nC4H10+O=OH+sC4H9)/k(nC4H10+O=OH+nC4H9) +// Value for k(nC4H10+O=OH+nC4H9) (ref: N. Cohen, K. R. Westberg, J. Phys. Chem. Ref. Data 20 (1991) 1211-1311) +3124 C/H2/Cs/Cs\O O_atom_triplet 300-2000 84.5 3.43 0.00 1.74 0 0 0 0 5 +3125 C/H2/Cs/Cs\Cs|O O_atom_triplet 300-2000 84.5 3.43 0.00 1.74 0 0 0 0 5 + +// nBuOH+H MRH CBS-QB3 1dHR +3125 C/H2/Cs/Cs\O H_rad 300-2000 1.13E+6 2.15 0.00 5.66 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections +3126 C/H2/Cs/Cs\Cs|O H_rad 300-2000 5.57E+5 2.25 0.00 5.44 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections + +// nBuOH+CH3 MRH CBS-QB3 1dHR +3127 C/H2/Cs/Cs\O C_methyl 300-2000 12.0 3.24 0.00 8.06 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections +3128 C/H2/Cs/Cs\Cs|O C_methyl 300-2000 4.65 3.37 0.00 7.79 0 0 0 0 3 MRH CBS-QB3 with 1-dHR corrections diff --git a/output/RMG_database/kinetics_groups/H_Abstraction/reactionAdjList.txt b/output/RMG_database/kinetics_groups/H_Abstraction/reactionAdjList.txt index d0dd96333a..49a1d108ff 100755 --- a/output/RMG_database/kinetics_groups/H_Abstraction/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/H_Abstraction/reactionAdjList.txt @@ -1,10 +1,21 @@ -X_H + Y_rad_birad -> X_H + Y_rad_birad +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Nov. 18, 2002 // +// // +////////////////////////////////////////////////////// + + +// f01 H Abstraction + +X_H + Y_rad_birad -> X_rad + Y_H thermo_consistence Actions 1 -(1) BREAK_BOND {*1,S,*2} -(2) FORM_BOND {*2,S,*3} -(3) GAIN_RADICAL {*1,1} -(4) LOSE_RADICAL {*3,1} +(1) BREAK_BOND {*1,S,*2} +(2) FORM_BOND {*2,S,*3} +(3) GAIN_RADICAL {*1,1} +(4) LOSE_RADICAL {*3,1} diff --git a/output/RMG_database/kinetics_groups/H_Abstraction/tree.txt b/output/RMG_database/kinetics_groups/H_Abstraction/tree.txt index 744bae7332..f96450eb8a 100755 --- a/output/RMG_database/kinetics_groups/H_Abstraction/tree.txt +++ b/output/RMG_database/kinetics_groups/H_Abstraction/tree.txt @@ -1,151 +1,406 @@ -//////////////////////////////////////////////////////////////////////////////// +// tree for f01: HAbstraction reaction +// original from tree.txt, CDW 10/20/2002 +// SR and JS correct errors and add more nodes, Nov., 20, 2002 +// S.R., C.D.W (1/21/03) add biradicals +// C.D.W. (6/4/03) added Y_2centeradjbirad (O2b and C2b). +// JS, remove CO_birad to form a new family later: CO + RH -> HCO + R. Aug, 26, 2003 +// f01_intermolecular_HA + +// AG Vandeputte, tree explained +// Legend: +// Parent node from which the H abstraction occurs or has the radical site +// follwed by '/' for the ligand type +// eg. C/H3/Cs -> C-(Cs)(H)(H)(H) +// Legacy reasons often cause ligands missing which can cause some confusion +// eg. C/H2/NonDeO -> C-(NonDeX!H)(O)(H)(H) +// +// \ = second level, defines beta positions +// eg. C/H3/Cs\H3 -> C-(CH3)(H)(H)(H) +// +// | = third level, defines gamma positions +// eg. C/H3/Cs\H2\Cs|O -> C-(CH2(Cs-O))(H)(H)(H) // -// H_Abstraction tree +// _ = double bonds +// eg. C/H3/Cd\Cs_Cd\H2 -> C-(Cd(Cs)=Cd(H)2)(H)(H)(H) -> 2-me-propene // -//////////////////////////////////////////////////////////////////////////////// +// Definitions for H abstractions from JP-10 can be found in library +// 5ring_fused6_1, 5ring_fused6_2, 5ring_alpha6ring, 5ring_beta6ring, +// 5ring_adj5, Cs3_5ring_fused6 +// + +L1: X_H_or_Xrad_H + L2: X_H + L3: H2 + L3: Cs_H + L4: C_methane + L4: C_pri + L5: C/H3/Cs + L6: C/H3/Cs\H3 + L6: C/H3/Cs\1NonDe + L7: C/H3/Cs\H2\Cs + L8: C/H3/Cs\H2\Cs|O + L7: C/H3/Cs\H2\O + L6: C/H3/Cs\2NonDe + L7: C/H3/Cs\H\Cs\O + L7: C/H3/Cs\H\Cs\Cs|O + L5: C/H3/O + L5: C/H3/S + L5: C/H3/OneDe + L6: C/H3/Cd + L7: C/H3/Cd\H_Cd\H2 + L7: C/H3/Cd\H_Cd\H\Cs + L7: C/H3/Cd\Cs_Cd\H2 + L6: C/H3/CS + L6: C/H3/Ct + L6: C/H3/Cb + L6: C/H3/CO + L4: C_sec + L5: C/H2/NonDeC + L6: C/H2/Cs\H3/Cs\H3 + L6: C/H2/Cs/Cs\O + L6: C/H2/Cs/Cs\Cs|O + L6: C/H2/NonDeC_5ring + L7: C/H2/NonDeC_5ring_fused6_1 + L7: C/H2/NonDeC_5ring_fused6_2 + L7: C/H2/NonDeC_5ring_alpha6ring + L7: C/H2/NonDeC_5ring_beta6ring + L5: C/H2/NonDeO + L6: C/H2/CsO + L7: C/H2/Cs\Cs2/O + L6: C/H2/O2 + L5: C/H2/NonDeS + L6: C/H2/CsS + L5: C/H2/OneDe + L6: C/H2/OneDeC + L7: C/H2/CdCs + L8: C/H2/Cd\H_Cd\H2/Cs\H3 + L7: C/H2/CSCs + L7: C/H2/CtCs + L7: C/H2/CbCs + L7: C/H2/COCs + L8: C/H2/CO\H/Cs\H3 + L6: C/H2/OneDeO + L6: C/H2/OneDeS + L7: C/H2/CdS + L7: C/H2/CtS + L5: C/H2/TwoDe + L6: C/H2/CdCd + L6: C/H2/CdCS + L6: C/H2/CSCS + L6: C/H2/CdCt + L6: C/H2/CtCS + L6: C/H2/CdCb + L6: C/H2/CbCS + L6: C/H2/CdCO + L6: C/H2/COCS + L6: C/H2/CtCt + L6: C/H2/CtCb + L6: C/H2/CtCO + L6: C/H2/CbCb + L6: C/H2/CbCO + L6: C/H2/COCO + L5: C/H2/Cb + L4: C_ter + L5: C/H/NonDeC + L6: C/H/Cs3 + L7: C/H/Cs2/Cs\O + L7: C/H/Cs3_5ring + L8: C/H/Cs3_5ring_adj5 + L8: C/H/Cs3_5ring_fused6 + L6: C/H/NDMustO + L7: C/H/Cs2O + L7: C/H/CsO2 + L7: C/H/O3 + L6: C/H/NDMustS + L7: C/H/Cs2S + L7: C/H/CsS2 + L7: C/H/S3 + L6: C/H/NDMustOS + L7: C/H/CsOS + L5: C/H/OneDe + L6: C/H/Cs2 + L7: C/H/Cs2Cd + L7: C/H/Cs2CS + L7: C/H/Cs2Ct + L7: C/H/Cs2Cb + L7: C/H/Cs2CO + L6: C/H/CsO + L6: C/H/CsS + L7: C/H/CdCsS + L7: C/H/CtCsS + L6: C/H/OO + L6: C/H/OS + L6: C/H/SS + L5: C/H/TwoDe + L6: C/H/Cs + L7: C/H/CdCd + L7: C/H/CdCS + L7: C/H/CSCS + L7: C/H/CdCt + L7: C/H/CtCS + L7: C/H/CdCb + L7: C/H/CbCS + L7: C/H/CdCO + L7: C/H/COCS + L7: C/H/CtCt + L7: C/H/CtCb + L7: C/H/CtCO + L7: C/H/CbCb + L7: C/H/CbCO + L7: C/H/COCO + L6: C/H/TDMustO + L6: C/H/TDMustS + L5: C/H/ThreeDe + L5: C/H/Cb + L3: Cd_H + L4: Cd_pri + L4: Cd_sec + L5: Cd/H/NonDeC + L5: Cd/H/NonDeO + L5: Cd/H/NonDeS + L5: Cd/H/OneDe + L6: Cd/H/Cd + L6: Cd/H/CS + L6: Cd/H/Ct + L6: Cd/H/Cb + L6: Cd/H/CO + L3: Ct_H + L3: Cb_H + L3: CO_H + L4: CO_pri + L4: CO_sec + L5: CO/H/NonDe + L6: CO/H/Cs + L7: CO/H/Cs\Cs|Cs + L5: CO/H/OneDe + L3: CS_H + L4: CS_pri + L4: CS_sec + L5: CS/H/NonDeC + L5: CS/H/NonDeO + L5: CS/H/NonDeS + L5: CS/H/OneDe + L6: CS/H/Cd + L6: CS/H/CS + L6: CS/H/Ct + L6: CS/H/Cb + L6: CS/H/CO + L3: O_H + L4: O_pri + L4: O_sec + L5: O/H/NonDeC + L5: O/H/NonDeO + L6: H2O2 + L6: ROOH_pri + L6: ROOH_sec + L6: ROOH_ter + L5: O/H/OneDe + L3: Orad_O_H + L3: S_H + L4: S_pri + L4: S_sec + L5: S/H/NonDeC + L5: S/H/NonDeS + L5: S/H/OneDe + L6: S/H/Cd + L6: S/H/CS + L6: S/H/Ct + L6: S/H/Cb + L6: S/H/CO + L2: Xrad_H + L3: Srad_H + -L1: X_H - L2: H2 - L2: Ct_H - L2: O_H - L3: O_pri - L3: O_sec - L4: O/H/NonDeC - L4: O/H/NonDeO - L5: H2O2 - L4: O/H/OneDe - L2: Orad_O_H - L2: Cd_H - L3: Cd_pri - L3: Cd_sec - L4: Cd/H/NonDeC - L4: Cd/H/NonDeO - L4: Cd/H/OneDe - L2: Cb_H - L2: CO_H - L3: CO_pri - L3: CO_sec - L4: CO/H/NonDe - L4: CO/H/OneDe - L2: Cs_H - L3: C_methane - L3: C_pri - L4: C/H3/Cs - L5: InChI=1/C2H6/c1-2/h1-2H3 - L5: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/gamma - L4: C/H3/Cd - L5: InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 - L5: InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 - L5: InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ - L4: C/H3/Ct - L4: C/H3/Cb - L4: C/H3/CO - L4: C/H3/O - L3: C_sec - L4: C/H2/NonDeC - L5: InChI=1/C3H8/c1-3-2/h3H2,1-2H3 - L4: C/H2/NonDeO - L5: C/H2/CsO - L6: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha - L5: C/H2/O2 - L4: C/H2/OneDe - L5: C/H2/OneDeC - L6: InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3/beta - L6: InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 - L5: C/H2/OneDeO - L4: C/H2/TwoDe - L3: C_ter - L4: C/H/NonDeC - L5: C/H/Cs3 - L6: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta - L5: C/H/NDMustO - L4: C/H/OneDe - L5: C/H/Cs2 - L6: InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 - L5: C/H/ODMustO - L4: C/H/TwoDe - L5: C/H/Cs - L5: C/H/TDMustO - L4: C/H/ThreeDe L1: Y_rad_birad - L2: Y_1centerbirad - L3: O_atom_triplet - L3: CH2_triplet - L2: Y_rad - L3: H_rad - L3: Y_2centeradjbirad - L4: O2b - L4: C2b - L3: Ct_rad - L3: O_rad - L4: O_pri_rad - L4: O_sec_rad - L5: O_rad/NonDeC - L6: InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 - L5: O_rad/NonDeO - L6: OOCH3 - L5: O_rad/OneDe - L6: InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 - L6: InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/o - L3: Cd_rad - L4: Cd_pri_rad - L5: InChI=1/C2H3/c1-2/h1H,2H2 - L5: InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 - L4: Cd_sec_rad - L5: Cd_rad/NonDeC - L6: InChI=1/C3H5/c1-3-2/h1H2,2H3 - L6: InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 - L5: Cd_rad/NonDeO - L5: Cd_rad/OneDe - L3: Cb_rad - L3: CO_rad - L4: CO_pri_rad - L4: CO_sec_rad - L5: CO_rad/NonDe - L5: CO_rad/OneDe - L3: Cs_rad - L4: C_methyl - L4: C_pri_rad - L5: C_rad/H2/Cs - L6: InChI=1/C2H5/c1-2/h1H2,2H3 - L6: InChI=1/C4H9O/c1-2-3-4-5/h5H,1-4H2 - L6: InChI=1/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3 - L6: InChI=1/C4H9O/c1-3-4(2)5/h4-5H,1,3H2,2H3 - L6: InChI=1/C4H9O/c1-4(2,3)5/h5H,1H2,2-3H3 - L6: InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 - L5: C_rad/H2/Cd - L6: InChI=1/C3H5/c1-3-2/h3H,1-2H2 - L6: InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 - L5: C_rad/H2/Ct - L5: C_rad/H2/Cb - L5: C_rad/H2/CO - L5: C_rad/H2/O - L4: C_sec_rad - L5: C_rad/H/NonDeC - L6: InChI=1/C3H7/c1-3-2/h3H,1-2H3 - L6: InChI=1/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3 - L6: InChI=1/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3 - L6: InChI=1/C4H9O/c1-3-4(2)5/h3-5H,1-2H3 - L5: C_rad/H/NonDeO - L6: C_rad/H/CsO - L7: InChI=1/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3 - L7: InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 - L6: C_rad/H/O2 - L5: C_rad/H/OneDe - L6: C_rad/H/OneDeC - L7: InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/c - L6: C_rad/H/OneDeO - L5: C_rad/H/TwoDe - L4: C_ter_rad - L5: C_rad/NonDeC - L6: C_rad/Cs3 - L7: InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 - L6: C_rad/NDMustO - L7: InChI=1/C4H9O/c1-3-4(2)5/h5H,3H2,1-2H3 - L5: C_rad/OneDe - L6: C_rad/Cs2 - L6: C_rad/ODMustO - L5: C_rad/TwoDe - L6: C_rad/Cs - L6: C_rad/TDMustO - L5: C_rad/ThreeDe + //L2: Y_2centeradjbirad + //L3: O2b + //L3: C2b + L2: Y_1centerbirad + //L3: CO_birad + L3: O_atom_triplet + L3: CH2_triplet + L2: Y_rad + L3: Y_2centeradjbirad + L4: O2b + L4: C2b + L3: H_rad + L3: Cs_rad + L4: C_methyl + L4: C_pri_rad + L5: C_rad/H2/Cs + L6: C_rad/H2/Cs\H3 + L6: C_rad/H2/Cs\Cs2\O + L6: C_rad/H2/Cs\H\Cs\Cs|O + L6: C_rad/H2/Cs\H\Cs|Cs\O + L6: C_rad/H2/Cs\H2\Cs|Cs|O + L6: C_rad/H2/Cs\H2\Cs|Cs#O + L5: C_rad/H2/Cd + L6: C_rad/H2/Cd\H_Cd\H2 + L6: C_rad/H2/Cd\Cs_Cd\H2 + L5: C_rad/H2/Ct + L5: C_rad/H2/Cb + L5: C_rad/H2/CO + L5: C_rad/H2/O + L5: C_rad/H2/S + L4: C_sec_rad + L5: C_rad/H/NonDeC + L6: C_rad/H/Cs\H3/Cs\H3 + L6: C_rad/H/Cs\H2\Cs/Cs\H2\O + L6: C_rad/H/Cs\H\Cs\O/Cs + L6: C_rad/H/Cs\H2\Cs|O/Cs + L6: C_rad/H/NonDeC_5ring_fused6_1 + L6: C_rad/H/NonDeC_5ring_fused6_2 + L6: C_rad/H/NonDeC_5ring_alpha6ring + L6: C_rad/H/NonDeC_5ring_beta6ring + L5: C_rad/H/NonDeO + L6: C_rad/H/CsO + L7: C_rad/H/Cs\H2\Cs/O + L8: C_rad/H/Cs\H2\Cs|H2|Cs/O + L7: C_rad/H/Cs\H\Cs2/O + L6: C_rad/H/O2 + L5: C_rad/H/NonDeS + L6: C_rad/H/CsS + L6: C_rad/H/S2 + L5: C_rad/H/OneDe + L6: C_rad/H/OneDeC + L7: C_rad/H/CdCs + L7: C_rad/H/CSCs + L7: C_rad/H/CtCs + L7: C_rad/H/CbCs + L7: C_rad/H/CO/Cs + L8: C_rad/H/CO\H/Cs\H3 + L6: C_rad/H/OneDeO + L6: C_rad/H/OneDeS + L7: C_rad/H/CdS + L7: C_rad/H/CtS + L5: C_rad/H/TwoDe + L6: C_rad/H/CdCd + L6: C_rad/H/CdCS + L6: C_rad/H/CSCS + L6: C_rad/H/CdCt + L6: C_rad/H/CtCS + L6: C_rad/H/CdCb + L6: C_rad/H/CbCS + L6: C_rad/H/CdCO + L6: C_rad/H/COCS + L6: C_rad/H/CtCt + L6: C_rad/H/CtCb + L6: C_rad/H/CtCO + L6: C_rad/H/CbCb + L6: C_rad/H/CbCO + L6: C_rad/H/COCO + L4: C_ter_rad + L5: C_rad/NonDe + L6: C_rad/Cs3 + L7: C_rad/Cs2/Cs\O + L7: C_rad/Cs3_5ring_fused6 + L7: C_rad/Cs3_5ring_adj5 + L6: C_rad/NDMustO + L7: C_rad/Cs2O + L8: C_rad/O/Cs/Cs\Cs + L8: C_rad/OOH/Cs/Cs + L7: C_rad/CsO2 + L7: C_rad/O3 + L6: C_rad/NDMustS + L7: C_rad/Cs2S + L7: C_rad/CsS2 + L7: C_rad/S3 + L5: C_rad/OneDe + L6: C_rad/Cs2 + L7: C_rad/CdCs2 + L7: C_rad/CSCs2 + L7: C_rad/CtCs2 + L7: C_rad/CbCs2 + L7: C_rad/COCs2 + L6: C_rad/CsO + L6: C_rad/CsS + L7: C_rad/CdCsS + L7: C_rad/CtCsS + L6: C_rad/O2 + L6: C_rad/OS + L6: C_rad/S2 + L5: C_rad/TwoDe + L6: C_rad/Cs + L7: C_rad/CdCdCs + L7: C_rad/CdCSCs + L7: C_rad/CSCSCs + L7: C_rad/CdCtCs + L7: C_rad/CtCSCs + L7: C_rad/CdCbCs + L7: C_rad/CbCSCs + L7: C_rad/CdCOCs + L7: C_rad/COCSCs + L7: C_rad/CtCtCs + L7: C_rad/CtCbCs + L7: C_rad/CtCOCs + L7: C_rad/CbCbCs + L7: C_rad/CbCOCs + L7: C_rad/COCOCs + L6: C_rad/TDMustO + L6: C_rad/TDMustS + L5: C_rad/ThreeDe + L3: Cd_rad + L4: Cd_pri_rad + L5: Cd_Cd\H2_pri_rad + L5: Cd_Cd\H\Cs_pri_rad + L6: Cd_Cd\H\Cs|H2|Cs_pri_rad + L5: Cd_Cd\Cs2_pri_rad + L4: Cd_sec_rad + L5: Cd_rad/NonDeC + L6: Cd_Cd\H2_rad/Cs + L6: Cd_Cd\H\Cs_rad/Cs + L5: Cd_rad/NonDeO + L5: Cd_rad/NonDeS + L5: Cd_rad/OneDe + L6: Cd_rad/Cd + L6: Cd_rad/CS + L6: Cd_rad/Ct + L6: Cd_rad/Cb + L6: Cd_rad/CO + L3: Ct_rad + L3: Cb_rad + L3: CO_rad + L4: CO_pri_rad + L4: CO_sec_rad + L5: CO_rad/NonDe + L5: CO_rad/OneDe + L3: CS_rad + L4: CS_pri_rad + L4: CS_sec_rad + L5: CS_rad/NonDe + L6: CS_rad/Cs + L6: CS_rad/O + L6: CS_rad/S + L5: CS_rad/OneDe + L6: CS_rad/Cd + L6: CS_rad/CS + L6: CS_rad/Ct + L6: CS_rad/Cb + L6: CS_rad/CO + L3: O_rad + L4: O_pri_rad + L4: O_sec_rad + L5: O_rad/NonDeC + L6: O_rad/Cs\H2\Cs|H|Cs2 + L5: O_rad/NonDeO + L6: OOC + L5: O_rad/OneDe + L6: O_rad/Cd + L7: O_rad/Cd\H_Cd\H2 + L7: O_rad/Cd\H_Cd\H\Cs + L7: O_rad/Cd\H_Cd\Cs2 + L7: O_rad/Cd\Cs_Cd\H2 + L7: O_rad/Cd\Cs_Cd\H\Cs + L7: O_rad/Cd\Cs_Cd\Cs2 + L3: S_rad + L4: S_pri_rad + L4: S_sec_rad + L5: S_rad/NonDeC + L5: S_rad/NonDeS + L5: S_rad/OneDe + L6: S_rad/Cd + L6: S_rad/CS + L6: S_rad/Ct + L6: S_rad/Cb + L6: S_rad/CO + diff --git a/output/RMG_database/kinetics_groups/Intra_Diels_alder/dictionary.txt b/output/RMG_database/kinetics_groups/Intra_Diels_alder/dictionary.txt new file mode 100755 index 0000000000..fc7c08d942 --- /dev/null +++ b/output/RMG_database/kinetics_groups/Intra_Diels_alder/dictionary.txt @@ -0,0 +1,45 @@ +cyclohexene +Union {cyclohexene_1inring, cyclohexene_2inring, cyclohexene_3inring, cyclohexene_4inring} + +cyclohexene_1inring +1 *1 R!H 0 {6,S} {2,S} +2 *2 R!H 0 {1,S} {3,D} +3 *3 R!H 0 {2,D} {4,S} +4 *4 R!H 0 {3,S} {5,S} {7,S} +5 *5 R!H 0 {4,S} {6,S} {7,S} +6 *6 R!H 0 {1,S} {5,S} +7 R!H 0 {4,S} {5,S} + +cyclohexene_2inring +1 *1 R!H 0 {6,S} {2,S} +2 *2 R!H 0 {1,S} {3,D} +3 *3 R!H 0 {2,D} {4,S} +4 *4 R!H 0 {3,S} {5,S} {7,S} +5 *5 R!H 0 {4,S} {6,S} {8,S} +6 *6 R!H 0 {1,S} {5,S} +7 R!H 0 {4,S} {8,{S,D}} +8 R!H 0 {7,{S,D}} {5,S} + +cyclohexene_3inring +1 *1 R!H 0 {6,S} {2,S} +2 *2 R!H 0 {1,S} {3,D} +3 *3 R!H 0 {2,D} {4,S} +4 *4 R!H 0 {3,S} {5,S} {7,S} +5 *5 R!H 0 {4,S} {6,S} {9,S} +6 *6 R!H 0 {1,S} {5,S} +7 R!H 0 {4,S} {8,{S,D}} +8 R!H 0 {7,{S,D}} {9,{S,D}} +9 R!H 0 {8,{S,D}} {5,S} + +cyclohexene_4inring +1 *1 R!H 0 {6,S} {2,S} +2 *2 R!H 0 {1,S} {3,D} +3 *3 R!H 0 {2,D} {4,S} +4 *4 R!H 0 {3,S} {5,S} {7,S} +5 *5 R!H 0 {4,S} {6,S} {10,S} +6 *6 R!H 0 {1,S} {5,S} +7 R!H 0 {4,S} {8,{S,D}} +8 R!H 0 {7,{S,D}} {9,{S,D}} +9 R!H 0 {8,{S,D}} {10,{S,D}} +10 R!H 0 {9,{S,D}} {5,S} + diff --git a/output/RMG_database/kinetics_groups/Intra_Diels_alder/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/Intra_Diels_alder/forbiddenGroups.txt new file mode 100644 index 0000000000..1e3c4ba423 --- /dev/null +++ b/output/RMG_database/kinetics_groups/Intra_Diels_alder/forbiddenGroups.txt @@ -0,0 +1,18 @@ +two5rings +1 C 0 {2,S} {4,S} {5,S} {10,S} +2 *4 C 0 {1,S} {3,S} {16,S} +3 *3 C 0 {2,S} {6,S} {11,D} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {3,S} +7 *1 C 0 {8,S} {11,S} {12,S} +8 *6 C 0 {7,S} {9,S} {13,S} +9 *5 C 0 {8,S} {10,S} {14,S} +10 C 0 {9,S} {11,S} {15,S} {1,S} +11 *2 C 0 {7,S} {10,S} {3,D} +12 H 0 {7,S} +13 H 0 {8,S} +14 H 0 {9,S} +15 H 0 {10,S} +16 H 0 {2,S} + diff --git a/output/RMG_database/kinetics_groups/Intra_Diels_alder/rateLibrary.txt b/output/RMG_database/kinetics_groups/Intra_Diels_alder/rateLibrary.txt new file mode 100755 index 0000000000..622cffabae --- /dev/null +++ b/output/RMG_database/kinetics_groups/Intra_Diels_alder/rateLibrary.txt @@ -0,0 +1,8 @@ +// rate library for f19: diels-Alder reaction + +Arrhenius_EP + +//No. cycloehexene Temp. A N a E0 DA Dn Da DE0 Rank Comments +1. cyclohexene 300-1500 1.24E10 1.27 0.0 65.6 0 0 0 0 4 A. G. Vandeputte, value for ring opening JP10= + + diff --git a/output/RMG_database/kinetics_groups/Intra_Diels_alder/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Intra_Diels_alder/reactionAdjList.txt new file mode 100755 index 0000000000..4e82925c6c --- /dev/null +++ b/output/RMG_database/kinetics_groups/Intra_Diels_alder/reactionAdjList.txt @@ -0,0 +1,27 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// AG Vandeputte, Nov 10, 2013 // +// // +////////////////////////////////////////////////////// + + +// f33 Intra_Diels_alder + +cyclohexene -> open + +forward +reverse(f33): none + +Actions 1 +(1) CHANGE_BOND {*1,1,*2} +(2) CHANGE_BOND {*3,1,*4} +(3) CHANGE_BOND {*2,-1,*3} +(4) CHANGE_BOND {*5,1,*6} +(5) BREAK_BOND {*1,S,*6} +(6) BREAK_BOND {*4,S,*5} + + + + diff --git a/output/RMG_database/kinetics_groups/Intra_Diels_alder/tree.txt b/output/RMG_database/kinetics_groups/Intra_Diels_alder/tree.txt new file mode 100755 index 0000000000..1c50c02c4c --- /dev/null +++ b/output/RMG_database/kinetics_groups/Intra_Diels_alder/tree.txt @@ -0,0 +1,7 @@ +//F33 Intra_Diels_alder reaction +L1: cyclohexene + L2: cyclohexene_1inring + L2: cyclohexene_2inring + L2: cyclohexene_3inring + L2: cyclohexene_4inring + diff --git a/output/RMG_database/kinetics_groups/Intra_Disproportionation/comments.rst b/output/RMG_database/kinetics_groups/Intra_Disproportionation/comments.rst deleted file mode 100644 index 08b0157d61..0000000000 --- a/output/RMG_database/kinetics_groups/Intra_Disproportionation/comments.rst +++ /dev/null @@ -1,30 +0,0 @@ -------- -General -------- - - ------- -1 ------- - - ------- -2 ------- - - ------- -3 ------- - - ------- -4 ------- - - ------- -5 ------- - - diff --git a/output/RMG_database/kinetics_groups/Intra_Disproportionation/dictionary.txt b/output/RMG_database/kinetics_groups/Intra_Disproportionation/dictionary.txt index ec09e936a2..4dcecf06ee 100644 --- a/output/RMG_database/kinetics_groups/Intra_Disproportionation/dictionary.txt +++ b/output/RMG_database/kinetics_groups/Intra_Disproportionation/dictionary.txt @@ -1,133 +1,115 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Intra_Disproportionation dictionary -// -//////////////////////////////////////////////////////////////////////////////// - -Y_biCyc3 -1 *1 R!H 1 {2,{S,D,B}} -2 *2 R!H 0 {1,{S,D,B}} {3,{S,D}} {4,S} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} - -Y_biCyc4 -1 *1 R!H 1 {5,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} {5,{S,D,B}} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} -5 R!H 0 {1,{S,D,B,T}} {2,{S,D,B}} - -Y_biCyc5 -Union {Y_biCyc5radEndo, Y_biCyc5radExo} - -Y_biCyc6 -Union {Y_biCyc6radEndo, Y_biCyc6radExo} - -Y_biCyc7 -Union {Y_biCyc7radEndo, Y_biCyc7radExo} - +Rn +Union {R3, R4, R5, R6, R7} + +//It is assumed below that the other radical site (#3) is not a member of the TS ring; we may eventually want to consider the possibility for the radical site being in the TS ring, which in certain cases, may give rise to multiple transition states for the same reaction; I expect that the number of cases that would be encountered where this reaction would not occur at all due to neglecting this would be small; UPDATE: 2,5-pentdiyl radical to 1-pentene can only occur when radical site is included in ring, so maybe this is more important than I thought +//update: (cf. above) I will consider possibility of Endo case, but I will assume the rate rules are the same as for the probably more typical exo case (2nd radical site not a part of ring) + +R3 +Union {R3radEndo,R3radExo} + +R3radEndo +1 *1 {R!H} 1 {2,{S,D,B,T}} +2 *3 {R!H} 1 {1,{S,D,B,T}} {3,S} +3 *2 {R!H} 0 {2,S} {4,S} +4 *4 H 0 {3,S} + +R3radExo +1 *1 {R!H} 1 {2,{S,D,B,T}} +2 {R!H} 0 {1,{S,D,B,T}} {3,{S,D,B}} +3 *2 {R!H} 0 {2,{S,D,B}} {4,S} {5,S} +4 *3 {R!H} 1 {3,S} +5 *4 H 0 {3,S} + +R4 +Union {R4radEndo,R4radExo} + +R4radEndo +1 *1 {R!H} 1 {2,{S,D,B,T}} +2 {R!H} 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 *3 {R!H} 1 {2,{S,D,B,T}} {4,S} +4 *2 {R!H} 0 {3,S} {5,S} +5 *4 H 0 {4,S} + +R4radExo +1 *1 {R!H} 1 {2,{S,D,B,T}} +2 {R!H} 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 {R!H} 0 {2,{S,D,B,T}} {4,{S,D,B}} +4 *2 {R!H} 0 {3,{S,D,B}} {5,S} {6,S} +5 *3 {R!H} 1 {4,S} +6 *4 H 0 {4,S} + +R5 +Union {R5radEndo,R5radExo} + +R5radEndo +1 *1 {R!H} 1 {2,{S,D,B,T}} +2 {R!H} 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 {R!H} 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 *3 {R!H} 1 {3,{S,D,B,T}} {5,S} +5 *2 {R!H} 0 {4,S} {6,S} +6 *4 H 0 {5,S} + +R5radExo +1 *1 {R!H} 1 {2,{S,D,B,T}} +2 {R!H} 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 {R!H} 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 {R!H} 0 {3,{S,D,B,T}} {5,{S,D,B}} +5 *2 {R!H} 0 {4,{S,D,B}} {6,S} {7,S} +6 *3 {R!H} 1 {5,S} +7 *4 H 0 {5,S} + +R6 +Union {R6radEndo,R6radExo} + +R6radEndo +1 *1 {R!H} 1 {2,{S,D,B,T}} +2 {R!H} 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 {R!H} 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 {R!H} 0 {3,{S,D,B,T}} {5,{S,D,B,T}} +5 *3 {R!H} 1 {4,{S,D,B,T}} {6,S} +6 *2 {R!H} 0 {5,S} {7,S} +7 *4 H 0 {6,S} + +R6radExo +1 *1 {R!H} 1 {2,{S,D,B,T}} +2 {R!H} 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 {R!H} 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 {R!H} 0 {3,{S,D,B,T}} {5,{S,D,B,T}} +5 {R!H} 0 {4,{S,D,B,T}} {6,{S,D,B}} +6 *2 {R!H} 0 {5,{S,D,B}} {7,S} {8,S} +7 *3 {R!H} 1 {6,S} +8 *4 H 0 {6,S} + +R7 +Union {R7radEndo,R7radExo} + +R7radEndo +1 *1 {R!H} 1 {2,{S,D,B,T}} +2 {R!H} 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 {R!H} 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 {R!H} 0 {3,{S,D,B,T}} {5,{S,D,B,T}} +5 {R!H} 0 {4,{S,D,B,T}} {6,{S,D,B,T}} +6 *3 {R!H} 1 {5,{S,D,B,T}} {7,S} +7 *2 {R!H} 0 {6,S} {8,S} +8 *4 H 0 {7,S} + +R7radExo +1 *1 {R!H} 1 {2,{S,D,B,T}} +2 {R!H} 0 {1,{S,D,B,T}} {3,{S,D,B,T}} +3 {R!H} 0 {2,{S,D,B,T}} {4,{S,D,B,T}} +4 {R!H} 0 {3,{S,D,B,T}} {5,{S,D,B,T}} +5 {R!H} 0 {4,{S,D,B,T}} {6,{S,D,B,T}} +6 {R!H} 0 {5,{S,D,B,T}} {7,{S,D,B}} +7 *2 {R!H} 0 {6,{S,D,B}} {8,S} {9,S} +8 *3 {R!H} 1 {7,S} +9 *4 H 0 {7,S} + +// the abstracting radical Y_rad -1 *1 R!H 1 - -Y_biCyc6radEndo -1 *1 R!H 1 {6,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} -3 *3 R!H 1 {2,{S,D}} {5,{S,D,B}} -4 *4 H 0 {2,S} -5 R!H 0 {3,{S,D,B}} {6,{S,D,B,T}} -6 R!H 0 {1,{S,D,B,T}} {5,{S,D,B,T}} - -Y_birad -Union {Y_biCyc3, Y_biCyc4, Y_biCyc5, Y_biCyc6, Y_biCyc7} - -Y5 -1 *1 R!H 0 {4,S} {5,{S,D,B,T}} -2 *2 R!H 0 {3,{D,T}} {6,{S,D,B}} -3 *3 R!H 0 {2,{D,T}} -4 *4 H 0 {1,S} -5 R!H 0 {1,{S,D,B,T}} {7,{S,D,B,T}} -6 R!H 0 {2,{S,D,B}} {8,{S,D,B,T}} -7 R!H 0 {5,{S,D,B,T}} {8,{S,D,B,T}} -8 R!H 0 {6,{S,D,B,T}} {7,{S,D,B,T}} - -Y -Union {Y1, Y2, Y3, Y4, Y5} - -Y_biCyc6radExo -1 *1 R!H 1 {5,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} {6,{S,D,B}} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} -5 R!H 0 {1,{S,D,B,T}} {7,{S,D,B,T}} -6 R!H 0 {2,{S,D,B}} {7,{S,D,B,T}} -7 R!H 0 {5,{S,D,B,T}} {6,{S,D,B,T}} - -Y_biCyc7radExo -1 *1 R!H 1 {5,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} {6,{S,D,B}} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} -5 R!H 0 {1,{S,D,B,T}} {7,{S,D,B,T}} -6 R!H 0 {2,{S,D,B}} {8,{S,D,B,T}} -7 R!H 0 {5,{S,D,B,T}} {8,{S,D,B,T}} -8 R!H 0 {6,{S,D,B,T}} {7,{S,D,B,T}} +1 *1 {R!H} 1 +//the site with a free hydrogen on an atom adjacent to a radical XH_Rrad -1 *2 R!H 0 {2,{S,D}} {3,S} -2 *3 R!H 1 {1,{S,D}} -3 *4 H 0 {1,S} - -Y1 -1 *1 R!H 0 {2,{S,D,B}} {4,S} -2 *2 R!H 0 {1,{S,D,B}} {3,{D,T}} -3 *3 R!H 0 {2,{D,T}} -4 *4 H 0 {1,S} - -Y3 -1 R!H 0 {2,{S,D,B,T}} {3,{S,D,B,T}} -2 R!H 0 {1,{S,D,B,T}} {4,{S,D,B}} -3 *1 R!H 0 {1,{S,D,B,T}} {6,S} -4 *2 R!H 0 {2,{S,D,B}} {5,{D,T}} -5 *3 R!H 0 {4,{D,T}} -6 *4 H 0 {3,S} - -Y_biCyc7radEndo -1 *1 R!H 1 {6,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} -3 *3 R!H 1 {2,{S,D}} {5,{S,D,B}} -4 *4 H 0 {2,S} -5 R!H 0 {3,{S,D,B}} {7,{S,D,B,T}} -6 R!H 0 {1,{S,D,B,T}} {7,{S,D,B,T}} -7 R!H 0 {5,{S,D,B,T}} {6,{S,D,B,T}} - -Y_biCyc5radExo -1 *1 R!H 1 {5,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} {6,{S,D,B}} -3 *3 R!H 1 {2,{S,D}} -4 *4 H 0 {2,S} -5 R!H 0 {1,{S,D,B,T}} {6,{S,D,B,T}} -6 R!H 0 {2,{S,D,B}} {5,{S,D,B,T}} - -Y_biCyc5radEndo -1 *1 R!H 1 {5,{S,D,B,T}} -2 *2 R!H 0 {3,{S,D}} {4,S} -3 *3 R!H 1 {2,{S,D}} {5,{S,D,B}} -4 *4 H 0 {2,S} -5 R!H 0 {1,{S,D,B,T}} {3,{S,D,B}} - -Y4 -1 R!H 0 {2,{S,D,B,T}} {3,{S,D,B,T}} -2 R!H 0 {1,{S,D,B,T}} {4,{S,D,B,T}} -3 R!H 0 {1,{S,D,B,T}} {5,{S,D,B}} -4 *1 R!H 0 {2,{S,D,B,T}} {7,S} -5 *2 R!H 0 {3,{S,D,B}} {6,{D,T}} -6 *3 R!H 0 {5,{D,T}} -7 *4 H 0 {4,S} - -Y2 -1 R!H 0 {2,{S,D,B,T}} {3,{S,D,B}} -2 *1 R!H 0 {1,{S,D,B,T}} {5,S} -3 *2 R!H 0 {1,{S,D,B}} {4,{D,T}} -4 *3 R!H 0 {3,{D,T}} -5 *4 H 0 {2,S} - +1 *3 {R!H} 1 {2,S} +2 *2 {R!H} 0 {1,S} {3,S} +3 *4 H 0 {2,S} diff --git a/output/RMG_database/kinetics_groups/Intra_Disproportionation/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/Intra_Disproportionation/forbiddenGroups.txt new file mode 100644 index 0000000000..556c0a2362 --- /dev/null +++ b/output/RMG_database/kinetics_groups/Intra_Disproportionation/forbiddenGroups.txt @@ -0,0 +1,44 @@ +fused5rings_1 +1 C 1 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {8,S} +5 C 0 {1,S} {4,S} {6,S} +6 C 1 {5,S} {7,S} +7 C 0 {6,S} {8,S} +8 C 0 {4,S} {7,S} + +fused5rings_2 +1 C 1 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {8,S} +5 C 0 {1,S} {4,S} {6,S} +6 C 0 {5,S} {7,S} +7 C 1 {6,S} {8,S} +8 C 0 {4,S} {7,S} + +fused5rings_3 +1 C 1 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {8,S} +5 C 0 {1,S} {4,S} {6,S} +6 C 0 {5,S} {7,S} +7 C 0 {6,S} {8,S} +8 C 1 {4,S} {7,S} + +fused5rings_4 +1 C 0 {2,S} {5,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {8,S} +5 C 0 {1,S} {4,S} {6,S} +6 C 0 {5,S} {7,S} +7 C 1 {6,S} {8,S} +8 C 0 {4,S} {7,S} + + + + + diff --git a/output/RMG_database/kinetics_groups/Intra_Disproportionation/rateLibrary.txt b/output/RMG_database/kinetics_groups/Intra_Disproportionation/rateLibrary.txt index 35fe700abf..052ab4e2a5 100644 --- a/output/RMG_database/kinetics_groups/Intra_Disproportionation/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/Intra_Disproportionation/rateLibrary.txt @@ -1,8 +1,23 @@ -// The format for the data in this rate library +//Intra_Disproportionation +//gmagoon 08/06/09: estimates 1-5 below are based on: +//(1) reference Ea values from Herbinet, Sirjean, Bounaceur, Fournet, Battin-Leclerc, Scacchi, and Marquaire, "Primary Mechanism of the Thermal Decomposition of Tricyclodecane", J. Phys. Chem. A, 2006, 110 (39), 11298-11314 DOI: 10.1021/jp0623802 +//(2) A (and n) factors from Eq. 1 (with deltan_int = -1) of Warth, Stef, Glaude, Battin-Leclerc, Scacchi, and Come, "Computer-Aided Derivation of Gas-Phase Oxidation Mechanisms: Application to the Modeling of the Oxidation of n-Butane", Comb. and Flame 114:81-102 (1998) doi:10.1016/S0010-2180(97)00273-3 +// these are more likely to be overestimates than underestimates + +// Aaron Vandeputte +// unrealistic high values +// just divided the rate coefficients that RMG predicts for 4, 5 and 6 ring recombination by a factor of 10 to have systematically a krec/kdis of 10% per H atom for similar TS rings (e.g. kdisprop R3 / krec R4 = 10%) + + Arrhenius_EP -1 Y_biCyc3 Y_rad XH_Rrad 300-1500 5.66e+10 1.00 0.00 9.50 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 -2 Y_biCyc4 Y_rad XH_Rrad 300-1500 5.66e+10 1.00 0.00 16.30 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 -3 Y_biCyc5 Y_rad XH_Rrad 300-1500 5.66e+10 1.00 0.00 7.75 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 -4 Y_biCyc6 Y_rad XH_Rrad 300-1500 5.66e+10 1.00 0.00 3.85 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 -5 Y_biCyc7 Y_rad XH_Rrad 300-1500 5.66e+10 1.00 0.00 7.75 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 +//No Rn Y_rad XH_Rrad Temp A N Alpha E DA DN DAlpha DE Rank Comments +// before A = 5.66E+10 +1 R3 Y_rad XH_Rrad 300-1500 1.62E+11 -0.305 0 2 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 +2 R4 Y_rad XH_Rrad 300-1500 7.76E+08 0.311 0 2 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 +3 R5 Y_rad XH_Rrad 300-1500 3.21E+09 0.137 0 2 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 +4 R6 Y_rad XH_Rrad 300-1500 3.21E+09 0.137 0 2 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 +5 R7 Y_rad XH_Rrad 300-1500 3.21E+09 0.137 0 2 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 + + + diff --git a/output/RMG_database/kinetics_groups/Intra_Disproportionation/rateLibrary.txt.orig b/output/RMG_database/kinetics_groups/Intra_Disproportionation/rateLibrary.txt.orig new file mode 100644 index 0000000000..3b14b041f1 --- /dev/null +++ b/output/RMG_database/kinetics_groups/Intra_Disproportionation/rateLibrary.txt.orig @@ -0,0 +1,20 @@ +//Intra_Disproportionation +//gmagoon 08/06/09: estimates 1-5 below are based on: +//(1) reference Ea values from Herbinet, Sirjean, Bounaceur, Fournet, Battin-Leclerc, Scacchi, and Marquaire, "Primary Mechanism of the Thermal Decomposition of Tricyclodecane", J. Phys. Chem. A, 2006, 110 (39), 11298-11314 DOI: 10.1021/jp0623802 +//(2) A (and n) factors from Eq. 1 (with deltan_int = -1) of Warth, Stef, Glaude, Battin-Leclerc, Scacchi, and Come, "Computer-Aided Derivation of Gas-Phase Oxidation Mechanisms: Application to the Modeling of the Oxidation of n-Butane", Comb. and Flame 114:81-102 (1998) doi:10.1016/S0010-2180(97)00273-3 +// these are more likely to be overestimates than underestimates + +// Aaron Vandeputte +// unrealistic high values +// everything modified, kept activation energies of Herbinet et al. (2006) for cyc4, cyc5, cyc6, pre-exponentials modified => yield rate that are between 5 to 25% of intramolecular recombination (+- same ratio as for bimolecular case) + + +Arrhenius_EP + +//No Rn Y_rad XH_Rrad Temp A N Alpha E DA DN DAlpha DE Rank Comments +// before A = 5.66E+10 +1 R3 Y_rad XH_Rrad 300-1500 2.00E+10 1.0 0 12.0 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 +2 R4 Y_rad XH_Rrad 300-1500 2.00E+09 1.0 0 16.3 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 +3 R5 Y_rad XH_Rrad 300-1500 2.00E+08 1.0 0 7.75 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 +4 R6 Y_rad XH_Rrad 300-1500 1.00E+08 1.0 0 3.85 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 +5 R7 Y_rad XH_Rrad 300-1500 1.00E+08 1.0 0 3.85 0 0 0 0 5 Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1 diff --git a/output/RMG_database/kinetics_groups/Intra_Disproportionation/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Intra_Disproportionation/reactionAdjList.txt index c2df47edd5..bb217da56f 100644 --- a/output/RMG_database/kinetics_groups/Intra_Disproportionation/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/Intra_Disproportionation/reactionAdjList.txt @@ -1,12 +1,25 @@ -Y_birad -> Y +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 29, 2003 // +// // +////////////////////////////////////////////////////// + + +// Intra_Disproportionation +// Intramolecular analog of Disproportionation; implemented by gmagoon 8/6/09 + +Rn -> Y forward -reverse: Intra_Disproportionation_reverse +reverse(f10): BiradFromMultipleBond Actions 1 -(1) FORM_BOND {*1,S,*4} -(2) BREAK_BOND {*2,S,*4} -(3) CHANGE_BOND {*2,1,*3} -(4) LOSE_RADICAL {*1,1} -(5) LOSE_RADICAL {*3,1} +(1) FORM_BOND {*1,S,*4} +(2) BREAK_BOND {*2,S,*4} +(3) CHANGE_BOND {*2,1,*3} +(4) LOSE_RADICAL {*1,1} +(5) LOSE_RADICAL {*3,1} + diff --git a/output/RMG_database/kinetics_groups/Intra_Disproportionation/tree.txt b/output/RMG_database/kinetics_groups/Intra_Disproportionation/tree.txt index 1fdea82419..505f515949 100644 --- a/output/RMG_database/kinetics_groups/Intra_Disproportionation/tree.txt +++ b/output/RMG_database/kinetics_groups/Intra_Disproportionation/tree.txt @@ -1,14 +1,28 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Intra_Disproportionation tree -// -//////////////////////////////////////////////////////////////////////////////// +//Intra_Disproportionation +//what should we put for "2-member TS" rate (for adjacent biradicals?) -L1: Y_birad - L2: Y_biCyc3 - L2: Y_biCyc4 - L2: Y_biCyc5 - L2: Y_biCyc6 - L2: Y_biCyc7 +L1: Rn + //ring-size includes hydrogen + L2: R3 + L3: R3radExo + L3: R3radEndo + L2: R4 + L3: R4radExo + L3: R4radEndo + L2: R5 + L3: R5radExo + L3: R5radEndo + L2: R6 + L3: R6radExo + L3: R6radEndo + L2: R7 + L3: R7radExo + L3: R7radEndo + +// the abstracting radical L1: Y_rad +//L1: Rrad; gmagoon 8/7/09: changed name to more closely match disproportionation library + +//the site with a free hydrogen adjacent to a radical L1: XH_Rrad +//L1: RHRrad; gmagoon 8/7/09: changed name to more closely match disproportionation library diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/comments.rst b/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/comments.rst deleted file mode 100644 index 161bb6ecea..0000000000 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/comments.rst +++ /dev/null @@ -1,40 +0,0 @@ -------- -General -------- - - ------- -809 ------- - - ------- -810 ------- - - ------- -811 ------- - - ------- -812 ------- - - ------- -813 ------- - - ------- -814 ------- - - ------- -816 ------- - - diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/dictionary.txt b/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/dictionary.txt index c5e419ca05..6502d15508 100644 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/dictionary.txt +++ b/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/dictionary.txt @@ -1,1140 +1,1245 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Intra_R_Add_Endocyclic dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//f29_intra_radical_addition_to_endocyclic_radical +//From Sumathy, Jan, 29, 2003 + +Rn +Union {R3, R4, R5, R6, R7, R8, R9} + +//R3 groups R3 -1 *1 R!H 1 {2,S} -2 *2 {Cd,Ct,CO} 0 {1,S} {3,{D,T}} -3 *3 {Cd,Ct,Od} 0 {2,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *2 {Cd,Ct,CO} 0 {1,S}, {3,{D,T}} +3 *3 {Cd,Ct,Od,Sd} 0 {2,{D,T}} R3_D -1 *1 R!H 1 {2,S} -2 *2 Cd 0 {1,S} {3,D} -3 *3 Cd 0 {2,D} +1 *1 {R!H} 1 {2,S} +2 *2 Cd 0 {1,S}, {3,D} +3 *3 Cd 0 {2,D} R3_T -1 *1 R!H 1 {2,S} -2 *2 Ct 0 {1,S} {3,T} -3 *3 Ct 0 {2,T} +1 *1 {R!H} 1 {2,S} +2 *2 Ct 0 {1,S}, {3,T} +3 *3 Ct 0 {2,T} R3_CO -1 *1 R!H 1 {2,S} -2 *2 CO 0 {1,S} {3,D} -3 *3 Od 0 {2,D} +1 *1 {R!H} 1 {2,S} +2 *2 CO 0 {1,S}, {3,D} +3 *3 Od 0 {2,D} + +R3_C=S +1 *1 {R!H} 1 {2,S} +2 *2 Cd 0 {1,S}, {3,D} +3 *3 Sd 0 {2,D} + +//R4 groups R4 -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od} 0 {3,{D,T}} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,S} +3 *2 {Cd,Ct,CO} 0 {2,S}, {4,{D,T}} +4 *3 {Cd,Ct,Od,Sd} 0 {3,{D,T}} R4_S -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od} 0 {3,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *2 {Cd,Ct,CO} 0 {2,S}, {4,{D,T}} +4 *3 {Cd,Ct,Od,Sd} 0 {3,{D,T}} R4_S_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *2 Cd 0 {2,S} {4,D} -4 *3 Cd 0 {3,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *2 Cd 0 {2,S}, {4,D} +4 *3 Cd 0 {3,D} R4_S_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *2 Ct 0 {2,S} {4,T} -4 *3 Ct 0 {3,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *2 Ct 0 {2,S}, {4,T} +4 *3 Ct 0 {3,T} R4_S_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *2 CO 0 {2,S} {4,D} -4 *3 Od 0 {3,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *2 CO 0 {2,S}, {4,D} +4 *3 Od 0 {3,D} R4_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od} 0 {3,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *2 {Cd,Ct,CO} 0 {2,S}, {4,{D,T}} +4 *3 {Cd,Ct,Od,Sd} 0 {3,{D,T}} R4_D_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *2 Cd 0 {2,S} {4,D} -4 *3 Cd 0 {3,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *2 Cd 0 {2,S}, {4,D} +4 *3 Cd 0 {3,D} R4_D_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *2 Ct 0 {2,S} {4,T} -4 *3 Ct 0 {3,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *2 Ct 0 {2,S}, {4,T} +4 *3 Ct 0 {3,T} R4_D_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *2 CO 0 {2,S} {4,D} -4 *3 Od 0 {3,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *2 CO 0 {2,S}, {4,D} +4 *3 Od 0 {3,D} R4_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od} 0 {3,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *2 {Cd,Ct,CO} 0 {2,S}, {4,{D,T}} +4 *3 {Cd,Ct,Od,Sd} 0 {3,{D,T}} R4_T_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *2 Cd 0 {2,S} {4,D} -4 *3 Cd 0 {3,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *2 Cd 0 {2,S}, {4,D} +4 *3 Cd 0 {3,D} R4_T_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *2 Ct 0 {2,S} {4,T} -4 *3 Ct 0 {3,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *2 Ct 0 {2,S}, {4,T} +4 *3 Ct 0 {3,T} R4_T_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *2 CO 0 {2,S} {4,D} -4 *3 Od 0 {3,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *2 CO 0 {2,S}, {4,D} +4 *3 Od 0 {3,D} R4_B -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od} 0 {3,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *2 {Cd,Ct,CO} 0 {2,S}, {4,{D,T}} +4 *3 {Cd,Ct,Od,Sd} 0 {3,{D,T}} R4_B_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *2 Cd 0 {2,S} {4,D} -4 *3 Cd 0 {3,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *2 Cd 0 {2,S}, {4,D} +4 *3 Cd 0 {3,D} R4_B_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *2 Ct 0 {2,S} {4,T} -4 *3 Ct 0 {3,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *2 Ct 0 {2,S}, {4,T} +4 *3 Ct 0 {3,T} R4_B_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *2 CO 0 {2,S} {4,D} -4 *3 Od 0 {3,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *2 CO 0 {2,S}, {4,D} +4 *3 Od 0 {3,D} + +//R5 groups R5 -Union {R5_SS, R5_SD, R5_DS, R5_DS_allenic, R5_ST, R5_TS, R5_SB, R5_BS, R5_BB} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *5 {R!H} X {2,{S,D,T,B}}, {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S}, {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd} 0 {4,{D,T}} R5_SS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S}, {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd} 0 {4,{D,T}} + +R5_SDD +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 *5 Cd 0 {2,D}, {4,S} +4 *2 {Cd} 0 {3,S}, {5,D} +5 *3 {Cdd} 0 {4,D} {6,D} +6 Cd 0 {5,D} R5_SS_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 Cd 0 {3,S}, {5,D} +5 *3 Cd 0 {4,D} R5_SS_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 Ct 0 {3,S}, {5,T} +5 *3 Ct 0 {4,T} R5_SS_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 CO 0 {3,S}, {5,D} +5 *3 Od 0 {4,D} R5_SD -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 *5 Cd 0 {2,D}, {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S}, {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd} 0 {4,{D,T}} R5_SD_D -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 *5 Cd 0 {2,D}, {4,S} +4 *2 Cd 0 {3,S}, {5,D} +5 *3 Cd 0 {4,D} R5_SD_T -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 *5 Cd 0 {2,D}, {4,S} +4 *2 Ct 0 {3,S}, {5,T} +5 *3 Ct 0 {4,T} R5_SD_CO -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 *5 Cd 0 {2,D}, {4,S} +4 *2 CO 0 {3,S}, {5,D} +5 *3 Od 0 {4,D} R5_DS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S}, {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd} 0 {4,{D,T}} + +//R5_DS_allenic +//1 *1 Cd 1 {2,D} +//2 *4 Cd 0 {1,D}, {3,S} +//3 *5 {R!H} 0 {2,S}, {4,D} +//4 *2 {Cd,Ct,CO} 0 {3,D}, {5,D} +//5 *3 {Cd,Ct,Od} 0 {4,D} R5_DS_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 Cd 0 {3,S}, {5,D} +5 *3 Cd 0 {4,D} + +//R5_DS_allenic_D +//1 *1 Cd 1 {2,D} +//2 *4 Cd 0 {1,D}, {3,S} +//3 *5 {R!H} 0 {2,S}, {4,D} +//4 *2 Cd 0 {3,D}, {5,D} +//5 *3 Cd 0 {4,D} R5_DS_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 Ct 0 {3,S}, {5,T} +5 *3 Ct 0 {4,T} R5_DS_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} - -R5_DS_allenic -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,D} -4 *2 {Cd,Ct,CO} 0 {3,D} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} - -R5_DS_allenic_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,D} -4 *2 Cd 0 {3,D} {5,D} -5 *3 Cd 0 {4,D} - -R5_DS_allenic_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,D} -4 *2 CO 0 {3,D} {5,D} -5 *3 Od 0 {4,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 CO 0 {3,S}, {5,D} +5 *3 Od 0 {4,D} + +//R5_DS_allenic_CO +//1 *1 Cd 1 {2,D} +//2 *4 Cd 0 {1,D}, {3,S} +//3 *5 {R!H} 0 {2,S}, {4,D} +//4 *2 CO 0 {3,D}, {5,D} +//5 *3 Od 0 {4,D} R5_ST -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 Ct 0 {1,S}, {3,T} +3 *5 Ct 0 {2,T}, {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S}, {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd} 0 {4,{D,T}} R5_ST_D -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Ct 0 {1,S}, {3,T} +3 *5 Ct 0 {2,T}, {4,S} +4 *2 Cd 0 {3,S}, {5,D} +5 *3 Cd 0 {4,D} R5_ST_T -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 {R!H} 1 {2,S} +2 *4 Ct 0 {1,S}, {3,T} +3 *5 Ct 0 {2,T}, {4,S} +4 *2 Ct 0 {3,S}, {5,T} +5 *3 Ct 0 {4,T} R5_ST_CO -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Ct 0 {1,S}, {3,T} +3 *5 Ct 0 {2,T}, {4,S} +4 *2 CO 0 {3,S}, {5,D} +5 *3 Od 0 {4,D} R5_TS -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S}, {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd} 0 {4,{D,T}} R5_TS_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 Cd 0 {3,S}, {5,D} +5 *3 Cd 0 {4,D} R5_TS_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} R5_TS_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 CO 0 {3,S}, {5,D} +5 *3 Od 0 {4,D} R5_SB -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *5 Cb 0 {2,B}, {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S}, {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd} 0 {4,{D,T}} R5_SB_D -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *5 Cb 0 {2,B}, {4,S} +4 *2 Cd 0 {3,S}, {5,D} +5 *3 Cd 0 {4,D} R5_SB_T -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *5 Cb 0 {2,B}, {4,S} +4 *2 Ct 0 {3,S}, {5,T} +5 *3 Ct 0 {4,T} R5_SB_CO -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *5 Cb 0 {2,B}, {4,S} +4 *2 CO 0 {3,S}, {5,D} +5 *3 Od 0 {4,D} R5_BS -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S}, {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd} 0 {4,{D,T}} R5_BS_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 Cd 0 {3,S}, {5,D} +5 *3 Cd 0 {4,D} R5_BS_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 Ct 0 {3,S}, {5,T} +5 *3 Ct 0 {4,T} R5_BS_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 CO 0 {3,S}, {5,D} +5 *3 Od 0 {4,D} R5_BB -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *5 Cb 0 {2,B}, {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S}, {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd} 0 {4,{D,T}} R5_BB_D -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *5 Cb 0 {2,B}, {4,S} +4 *2 Cd 0 {3,S}, {5,D} +5 *3 Cd 0 {4,D} R5_BB_T -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *5 Cb 0 {2,B}, {4,S} +4 *2 Ct 0 {3,S}, {5,T} +5 *3 Ct 0 {4,T} R5_BB_CO -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *5 Cb 0 {2,B}, {4,S} +4 *2 CO 0 {3,S}, {5,D} +5 *3 Od 0 {4,D} + +//R6 groups R6 -Union {R6_RSR, R6_SMS, R6_SBB, R6_BBS} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} X {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *5 {R!H} X {3,{S,D,T,B}}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_RSR -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_SSR -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_SSS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_SSS_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Cd 0 {4,S}, {6,D} +6 *3 Cd 0 {5,D} R6_SSS_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Ct 0 {4,S}, {6,T} +6 *3 Ct 0 {5,T} R6_SSS_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 CO 0 {4,S}, {6,D} +6 *3 Od 0 {5,D} R6_SSM -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_SSM_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 Cd 0 {4,S}, {6,D} +6 *3 Cd 0 {5,D} R6_SSM_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 Ct 0 {4,S}, {6,T} +6 *3 Ct 0 {5,T} R6_SSM_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 CO 0 {4,S}, {6,D} +6 *3 Od 0 {5,D} R6_DSR -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_DSS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_DSS_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Cd 0 {4,S}, {6,D} +6 *3 Cd 0 {5,D} R6_DSS_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Ct 0 {4,S}, {6,T} +6 *3 Ct 0 {5,T} R6_DSS_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 CO 0 {4,S}, {6,D} +6 *3 Od 0 {5,D} R6_DSM -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_DSM_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 Cd 0 {4,S}, {6,D} +6 *3 Cd 0 {5,D} R6_DSM_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 Ct 0 {4,S}, {6,T} +6 *3 Ct 0 {5,T} R6_DSM_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 CO 0 {4,S}, {6,D} +6 *3 Od 0 {5,D} R6_TSR -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_TSS -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_TSS_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Cd 0 {4,S}, {6,D} +6 *3 Cd 0 {5,D} R6_TSS_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Ct 0 {4,S}, {6,T} +6 *3 Ct 0 {5,T} R6_TSS_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 CO 0 {4,S}, {6,D} +6 *3 Od 0 {5,D} R6_TSM -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_TSM_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 Cd 0 {4,S}, {6,D} +6 *3 Cd 0 {5,D} R6_TSM_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 Ct 0 {4,S}, {6,T} +6 *3 Ct 0 {5,T} R6_TSM_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 CO 0 {4,S}, {6,D} +6 *3 Od 0 {5,D} R6_BSR -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_BSS -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_BSS_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Cd 0 {4,S}, {6,D} +6 *3 Cd 0 {5,D} R6_BSS_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Ct 0 {4,S}, {6,T} +6 *3 Ct 0 {5,T} R6_BSS_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 CO 0 {4,S}, {6,D} +6 *3 Od 0 {5,D} R6_BSM -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_BSM_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 Cd 0 {4,S}, {6,D} +6 *3 Cd 0 {5,D} R6_BSM_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 Ct 0 {4,S}, {6,T} +6 *3 Ct 0 {5,T} R6_BSM_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S}, {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}}, {5,S} +5 *2 CO 0 {4,S}, {6,D} +6 *3 Od 0 {5,D} R6_SMS -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S}, {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_SMS_D -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S}, {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Cd 0 {4,S}, {6,D} +6 *3 Cd 0 {5,D} R6_SMS_T -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S}, {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Ct 0 {4,S}, {6,T} +6 *3 Ct 0 {5,T} R6_SMS_CO -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S}, {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 CO 0 {4,S}, {6,D} +6 *3 Od 0 {5,D} R6_SBB -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 *5 Cb 0 {3,B} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *6 Cbf 0 {2,B}, {4,B} +4 *5 Cb 0 {3,B}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_SBB_D -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 *5 Cb 0 {3,B} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *6 Cbf 0 {2,B}, {4,B} +4 *5 Cb 0 {3,B}, {5,S} +5 *2 Cd 0 {4,S}, {6,D} +6 *3 Cd 0 {5,D} R6_SBB_T -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 *5 Cb 0 {3,B} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *6 Cbf 0 {2,B}, {4,B} +4 *5 Cb 0 {3,B}, {5,S} +5 *2 Ct 0 {4,S}, {6,T} +6 *3 Ct 0 {5,T} R6_SBB_CO -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 *5 Cb 0 {3,B} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *6 Cbf 0 {2,B}, {4,B} +4 *5 Cb 0 {3,B}, {5,S} +5 *2 CO 0 {4,S}, {6,D} +6 *3 Od 0 {5,D} R6_BBS -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_BBS_D -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Cd 0 {4,S}, {6,D} +6 *3 Cd 0 {5,D} R6_BBS_T -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 Ct 0 {4,S}, {6,T} +6 *3 Ct 0 {5,T} R6_BBS_CO -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 CO 0 {4,S}, {6,D} +6 *3 Od 0 {5,D} + +//R7 groups + +R7 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} X {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} X {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *5 {R!H} X {4,{S,D,T,B}}, {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S}, {7,{D,T}} +7 *3 {Cd,Ct,Od,Sd} 0 {6,{D,T}} + +//R8 groups + +R8 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} X {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} X {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *8 {R!H} X {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *5 {R!H} X {5,{S,D,T,B}}, {7,S} +7 *2 {Cd,Ct,CO} 0 {6,S}, {8,{D,T}} +8 *3 {Cd,Ct,Od,Sd} 0 {7,{D,T}} + +//R9 groups + +R9 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} X {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} X {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *8 {R!H} X {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *9 {R!H} X {5,{S,D,T,B}}, {7,{S,D,T,B}} +7 *5 {R!H} X {6,{S,D,T,B}}, {8,S} +8 *2 {Cd,Ct,CO} 0 {7,S}, {9,{D,T}} +9 *3 {Cd,Ct,Od,Sd} 0 {8,{D,T}} + +R9_SSSSSD +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *8 {R!H} 0 {4,S}, {6,S} +6 *9 {R!H} 0 {5,S}, {7,D} +7 *5 {R!H} 0 {6,D}, {8,S} +8 *2 {Cd,Ct,CO} 0 {7,S}, {9,{D,T}} +9 *3 {Cd,Ct,Od,Sd} 0 {8,{D,T}} + +R9_SDSSSD +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,D} +3 *6 {R!H} 0 {2,D}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *8 {R!H} 0 {4,S}, {6,S} +6 *9 {R!H} 0 {5,S}, {7,D} +7 *5 {R!H} 0 {6,D}, {8,S} +8 *2 {Cd,Ct,CO} 0 {7,S}, {9,{D,T}} +9 *3 {Cd,Ct,Od,Sd} 0 {8,{D,T}} + +multiplebond_intra +1 *2 {Cd,Ct,CO} 0 {2,{D,T}} +2 *3 {Cd,Ct,Od,Sd} 0 {1,{D,T}} doublebond_intra -1 *2 Cd 0 {2,D} -2 *3 Cd 0 {1,D} +1 *2 Cd 0 {2,D} +2 *3 Cd 0 {1,D} doublebond_intra_pri -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} -3 H 0 {1,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D} +3 H 0 {1,S} doublebond_intra_pri_2H -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} doublebond_intra_pri_HNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} doublebond_intra_pri_HDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +doublebond_intra_pri_HCt +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} + +doublebond_intra_pri_HCd +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} doublebond_intra_pri_NdNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} doublebond_intra_pri_NdDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +doublebond_intra_pri_NdCd +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} + +doublebond_intra_pri_NdCt +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 H 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} doublebond_intra_pri_DeDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} doublebond_intra_secNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} -3 {Cs,O} 0 {1,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D} +3 {Cs,O,S} 0 {1,S} doublebond_intra_secNd_2H -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} doublebond_intra_secNd_HNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 H 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} doublebond_intra_secNd_HDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +doublebond_intra_secNd_HCd +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} + +doublebond_intra_secNd_HCt +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cs,O,S} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} doublebond_intra_secNd_NdNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} doublebond_intra_secNd_NdDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +doublebond_intra_secNd_NdCd +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} + +doublebond_intra_secNd_NdCt +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} + doublebond_intra_secNd_DeDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cs,O,S} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} doublebond_intra_secDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} doublebond_intra_secDe_2H -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} doublebond_intra_secDe_HNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O,S} 0 {2,S} doublebond_intra_secDe_HDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +doublebond_intra_secDe_HCd +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} + +doublebond_intra_secDe_HCt +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} doublebond_intra_secDe_NdNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cs,O,S} 0 {2,S} doublebond_intra_secDe_NdDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +doublebond_intra_secDe_NdCd +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Cd 0 {2,S} + +doublebond_intra_secDe_NdCt +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O,S} 0 {2,S} +5 Ct 0 {2,S} doublebond_intra_secDe_DeDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D}, {3,S} +2 *3 Cd 0 {1,D}, {4,S}, {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} triplebond_intra -1 *2 Ct 0 {2,T} -2 *3 Ct 0 {1,T} +1 *2 Ct 0 {2,T} +2 *3 Ct 0 {1,T} triplebond_intra_H -1 *2 Ct 0 {2,T} -2 *3 Ct 0 {1,T} {3,S} -3 H 0 {2,S} +1 *2 Ct 0 {2,T} +2 *3 Ct 0 {1,T}, {3,S} +3 H 0 {2,S} triplebond_intra_Nd -1 *2 Ct 0 {2,T} -2 *3 Ct 0 {1,T} {3,S} -3 {Cs,O} 0 {2,S} +1 *2 Ct 0 {2,T} +2 *3 Ct 0 {1,T}, {3,S} +3 {Cs,O,S} 0 {2,S} triplebond_intra_De -1 *2 Ct 0 {2,T} -2 *3 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Ct 0 {2,T} +2 *3 Ct 0 {1,T}, {3,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} carbonyl_intra -1 *2 CO 0 {2,D} -2 *3 O 0 {1,D} +1 *2 CO 0 {2,D} +2 *3 O 0 {1,D} carbonyl_intra_H -1 *2 CO 0 {2,D} {3,S} -2 *3 O 0 {1,D} -3 H 0 {1,S} +1 *2 CO 0 {2,D} {3,S} +2 *3 O 0 {1,D} +3 H 0 {1,S} carbonyl_intra_Nd -1 *2 CO 0 {2,D} {3,S} -2 *3 O 0 {1,D} -3 {Cs,O} 0 {1,S} +1 *2 CO 0 {2,D} {3,S} +2 *3 O 0 {1,D} +3 {Cs,O,S} 0 {1,S} carbonyl_intra_De -1 *2 CO 0 {2,D} {3,S} -2 *3 O 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 CO 0 {2,D} {3,S} +2 *3 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +thiyl_intra +1 *2 Cd 0 {2,D} +2 *3 Sd 0 {1,D} + +thiyl_intra_H +1 *2 Cd 0 {2,D} {3,S} +2 *3 Sd 0 {1,D} +3 H 0 {1,S} + +thiyl_intra_Nd +1 *2 Cd 0 {2,D} {3,S} +2 *3 Sd 0 {1,D} +3 {Cs,O,S} 0 {1,S} + +thiyl_intra_De +1 *2 Cd 0 {2,D} {3,S} +2 *3 Sd 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +radadd_intra +1 *1 {R!H} 1 radadd_intra_cs -1 *1 Cs 1 +1 *1 Cs 1 radadd_intra_cs2H -1 *1 Cs 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *1 Cs 1 {2,S}, {3,S} +2 H 0 {1,S} +3 H 0 {1,S} radadd_intra_csHNd -1 *1 Cs 1 {2,S} {3,S} -2 H 0 {1,S} -3 {Cs,O} 0 {1,S} +1 *1 Cs 1 {2,S}, {3,S} +2 H 0 {1,S} +3 {Cs,O,S} 0 {1,S} radadd_intra_csHDe -1 *1 Cs 1 {2,S} {3,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 Cs 1 {2,S}, {3,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +radadd_intra_csHCt +1 *1 Cs 1 {2,S}, {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} + +radadd_intra_csHCd +1 *1 Cs 1 {2,S}, {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} radadd_intra_csNdNd -1 *1 Cs 1 {2,S} {3,S} -2 {Cs,O} 0 {1,S} -3 {Cs,O} 0 {1,S} +1 *1 Cs 1 {2,S}, {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} radadd_intra_csNdDe -1 *1 Cs 1 {2,S} {3,S} -2 {Cs,O} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 Cs 1 {2,S}, {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} -radadd_intra_csDeDe -1 *1 Cs 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +radadd_intra_csNdCt +1 *1 Cs 1 {2,S}, {3,S} +2 {Cs,O,S} 0 {1,S} +3 Ct 0 {1,S} -radadd_intra_O -1 *1 O 1 +radadd_intra_csNdCd +1 *1 Cs 1 {2,S}, {3,S} +2 {Cs,O,S} 0 {1,S} +3 Cd 0 {1,S} -radadd_intra_Cb -1 *1 Cb 1 +radadd_intra_csDeDe +1 *1 Cs 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} radadd_intra_cdsingle -1 *1 Cd 1 {2,S} -2 R 0 {1,S} +1 *1 Cd 1 {2,S} +2 R 0 {1,S} radadd_intra_cdsingleH -1 *1 Cd 1 {2,S} -2 H 0 {1,S} +1 *1 Cd 1 {2,S} +2 H 0 {1,S} radadd_intra_cdsingleNd -1 *1 Cd 1 {2,S} -2 {Cs,O} 0 {1,S} +1 *1 Cd 1 {2,S} +2 {Cs,O,S} 0 {1,S} radadd_intra_cdsingleDe -1 *1 Cd 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 Cd 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} radadd_intra_cddouble -1 *1 Cd 1 {2,D} -2 Cd 0 {1,D} +1 *1 Cd 1 {2,D} +2 Cd 0 {1,D} radadd_intra_CO -1 *1 CO 1 {2,D} -2 O 0 {1,D} +1 *1 CO 1 {2,D} +2 O 0 {1,D} -radadd_intra_Ct -1 *1 Ct 1 {2,T} -2 Ct 0 {1,T} +radadd_intra_O +1 *1 O 1 -Rn -Union {R3, R4, R5, R6} - -RnCyclic14 -1 *1 R!H 0 {2,S} {6,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 *5 Cb 0 {3,B} {5,S} -5 *2 {Cs,Cd} 1 {4,S} {6,{S,D}} -6 *3 {Os,Cs,Cd} 0 {1,S} {5,{S,D}} - -RnCyclic15 -1 *1 Cb 0 {2,B} {6,S} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cs,Cd} 1 {4,S} {6,{S,D}} -6 *3 {Os,Cs,Cd} 0 {1,S} {5,{S,D}} - -RnCyclic10 -1 *1 Cb 0 {2,B} {5,S} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cs,Cd} 1 {3,S} {5,{S,D}} -5 *3 {Os,Cs,Cd} 0 {1,S} {4,{S,D}} - -RnCyclic12 -1 *1 R!H 0 {2,{S,D,T,B}} {6,S} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cs,Cd} 1 {4,S} {6,{S,D}} -6 *3 {Os,Cs,Cd} 0 {1,S} {5,{S,D}} - -RnCyclic13 -1 *1 R!H 0 {2,S} {6,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cs,Cd} 1 {4,S} {6,{S,D}} -6 *3 {Os,Cs,Cd} 0 {1,S} {5,{S,D}} - -RnCyclic11 -1 *1 Cb 0 {2,B} {5,S} -2 *4 Cbf 0 {1,B} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 {Cs,Cd} 1 {3,S} {5,{S,D}} -5 *3 {Os,Cs,Cd} 0 {1,S} {4,{S,D}} - -RnCyclic -Union {RnCyclic1, RnCyclic2, RnCyclic3, RnCyclic4, RnCyclic5, RnCyclic6, RnCyclic7, RnCyclic8, RnCyclic9, RnCyclic10, RnCyclic11, RnCyclic12, RnCyclic13, RnCyclic14, RnCyclic15} +radadd_intra_S +1 *1 S 1 + +radadd_intra_Cb +1 *1 Cb 1 + +radadd_intra_Ct +1 *1 Ct 1 {2,T} +2 Ct 0 {1,T} -multiplebond_intra -1 *2 {Cd,Ct,CO} 0 {2,{D,T}} -2 *3 {Cd,Ct,Od} 0 {1,{D,T}} - -RnCyclic2 -1 *1 R!H 0 {2,{S,D,T,B}} {4,S} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 *2 {Cs,Cd} 1 {2,S} {4,{S,D}} -4 *3 {Os,Cs,Cd} 0 {1,S} {3,{S,D}} - -RnCyclic3 -1 *1 R!H 0 {2,S} {5,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cs,Cd} 1 {3,S} {5,{S,D}} -5 *3 {Os,Cs,Cd} 0 {1,S} {4,{S,D}} - -RnCyclic1 -1 *1 R!H 0 {2,S} {3,S} -2 *2 {Cs,Cd} 1 {1,S} {3,{S,D}} -3 *3 {Os,Cs,Cd} 0 {1,S} {2,{S,D}} - -RnCyclic6 -1 *1 Cd 0 {2,D} {5,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,D} -4 *2 {Cs,Cd} 1 {3,D} {5,{S,D}} -5 *3 {Os,Cs,Cd} 0 {1,S} {4,{S,D}} - -RnCyclic7 -1 *1 R!H 0 {2,S} {5,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 {Cs,Cd} 1 {3,S} {5,{S,D}} -5 *3 {Os,Cs,Cd} 0 {1,S} {4,{S,D}} - -RnCyclic4 -1 *1 R!H 0 {2,S} {5,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 {Cs,Cd} 1 {3,S} {5,{S,D}} -5 *3 {Os,Cs,Cd} 0 {1,S} {4,{S,D}} -radadd_intra -1 *1 R!H 1 - -RnCyclic5 -1 *1 Cd 0 {2,D} {5,S} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cs,Cd} 1 {3,S} {5,{S,D}} -5 *3 {Os,Cs,Cd} 0 {1,S} {4,{S,D}} - -RnCyclic8 -1 *1 Ct 0 {2,T} {5,S} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cs,Cd} 1 {3,S} {5,{S,D}} -5 *3 {Os,Cs,Cd} 0 {1,S} {4,{S,D}} - -RnCyclic9 -1 *1 R!H 0 {2,S} {5,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 {Cs,Cd} 1 {3,S} {5,{S,D}} -5 *3 {Os,Cs,Cd} 0 {1,S} {4,{S,D}} diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/forbiddenGroups.txt index 051d16798e..1ddd158813 100644 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/forbiddenGroups.txt +++ b/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/forbiddenGroups.txt @@ -1,10 +1,10 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// dictionary -// -//////////////////////////////////////////////////////////////////////////////// - -bond21 -1 *3 R!H 0 {2,{S,D}} -2 *1 R!H 1 {1,{S,D}} +bond31rad +1 *3 R!H 1 {2,{S,D}} +2 *1 R!H 1 {1,{S,D}} + +bond31 +1 *3 R!H 0 {2,{S,D}} +2 *1 R!H 1 {1,{S,D}} + + diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/rateLibrary.txt b/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/rateLibrary.txt index 2a1e89d215..bf70505fee 100644 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/rateLibrary.txt @@ -1,10 +1,710 @@ -// The format for the data in this rate library +// rate library for f29: intra radical addition to form endocyclic radical +// original from rate library.txt, CDW 10/20/2002 + +// JS, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -809 Rn multiplebond_intra radadd_intra 300-1500 1.00e+08 0.00 0.00 5.00 0 0 0 0 0 -810 R5_SS_D doublebond_intra_pri_2H radadd_intra_cs2H 300-1500 1.22e+08 1.05 0.00 15.82 0 0 0 0 2 -811 R6_SSS_D doublebond_intra_pri_2H radadd_intra_cs2H 300-1500 1.00e+08 0.85 0.00 5.90 0 0 0 0 2 -812 R5_SD_D doublebond_intra_pri_2H radadd_intra_cs2H 300-1600 1.05e+07 1.19 0.00 34.91 0 0 0 0 2 -813 R3_D doublebond_intra_pri_HDe radadd_intra_cs2H 300-1600 1.05e+08 1.19 0.00 54.00 0 0 0 0 5 -814 R3_T triplebond_intra_H radadd_intra_cs2H 300-1600 1.05e+08 1.19 0.00 54.00 0 0 0 0 5 -816 R5_DS_allenic_D doublebond_intra_secDe_2H radadd_intra_cdsingleH 298-3000 2.82e+11 0.12 0.00 14.82 0 0 0 0 2 RRHO, CBS-QB3 treatment of H2C=C=CH-CH=CH. cyclization by gmagoon +// f29 intra_radical_addition_form_endocyclic_radical +// JS, add 144., a dummy number for debugging, need to be deleted!!!!!!!!!!!!!!!! + +// Rn multiplebond_intra radadd_intra Temp. A n a E0 DA Dn Da DE0 Rank +809. Rn multiplebond_intra radadd_intra 300-1500 1E+08 0 0 5 0 0 0 0 0 +// These estimates are probably HO and should not be used +//810. R5_SS_D doublebond_intra_pri_2H radadd_intra_cs2H 300-1500 1.22E+08 1.05 0 15.82 0 0 0 0 2 +//811. R6_SSS_D doublebond_intra_pri_2H radadd_intra_cs2H 300-1500 1.00E+08 0.855 0 5.9 0 0 0 0 2 +//added by sandeep after performing simulations on 13HXD system, modified by AG Vandeputte October 29th 2014 +812. R5_SD_D doublebond_intra_pri_2H radadd_intra_cs2H 300-1600 1.02676E+11 0.556649726 0 37.54090546 0 0 0 0 2 +//very crude rough guess +813. R3_D doublebond_intra_pri_HDe radadd_intra_cs2H 300-1600 1.05E+08 1.192 0 54 0 0 0 0 5 +814. R3_T triplebond_intra_H radadd_intra_cs2H 300-1600 1.05E+08 1.192 0 54 0 0 0 0 5 +//815. R6_SSS_D doublebond_intra_pri_NdNd radadd_intra_cs 300-1500 1.00E+10 0 0 50.9 0 0 0 0 2 +// A.G. Vandeputte flagged out as it does not match the reaction template any longer +//816. R5_DS_allenic_D doublebond_intra_secDe_2H radadd_intra_cdsingleH 298-3000 2.82E+11 0.12 0 14.82 0 0 0 0 2 RRHO, CBS-QB3 treatment of H2C=C=CH-CH=CH. cyclization by gmagoon + +// A.G. Vandeputte +// Better estimates for a few endocyclic additions +// BMK/cbsb7, HO (1D HR for reference reaction), Group additivity, initial guess for TS and reactants, symm reaction + +900 R6_SSS_D doublebond_intra_pri_2H radadd_intra_cs2H 300-1500 3.06E+08 0.19 0 9.47 0 0 0 0 0 Aan Vandeputte small GA method +901 R6_SSS_D doublebond_intra_pri_2H radadd_intra_csHNd 300-1500 2.21E+09 0.19 0 9.46 0 0 0 0 0 Aan Vandeputte small GA method +902 R6_SSS_D doublebond_intra_pri_2H radadd_intra_csNdNd 300-1500 5.65E+08 0.19 0 9.22 0 0 0 0 0 Aan Vandeputte small GA method +903 R6_SSS_D doublebond_intra_pri_2H radadd_intra_csHCd 300-1500 2.59E+09 0.19 0 16.22 0 0 0 0 0 Aan Vandeputte small GA method +904 R6_SSS_D doublebond_intra_pri_2H radadd_intra_csNdCd 300-1500 7.33E+08 0.19 0 16.94 0 0 0 0 0 Aan Vandeputte small GA method +905 R6_SSS_D doublebond_intra_pri_2H radadd_intra_csHCt 300-1500 1.29E+09 0.19 0 13.12 0 0 0 0 0 Aan Vandeputte small GA method +906 R6_SSS_D doublebond_intra_pri_2H radadd_intra_csNdCt 300-1500 1.16E+09 0.19 0 14.07 0 0 0 0 0 Aan Vandeputte small GA method +907 R6_SSS_D doublebond_intra_pri_2H radadd_intra_cdsingleH 300-1500 4.15E+10 0.19 0 4.70 0 0 0 0 0 Aan Vandeputte small GA method +908 R6_SSS_D doublebond_intra_pri_HNd radadd_intra_cs2H 300-1500 1.91E+09 0.19 0 9.80 0 0 0 0 0 Aan Vandeputte small GA method +909 R6_SSS_D doublebond_intra_pri_HNd radadd_intra_csHNd 300-1500 1.38E+10 0.19 0 9.78 0 0 0 0 0 Aan Vandeputte small GA method +910 R6_SSS_D doublebond_intra_pri_HNd radadd_intra_csNdNd 300-1500 3.54E+09 0.19 0 9.55 0 0 0 0 0 Aan Vandeputte small GA method +911 R6_SSS_D doublebond_intra_pri_HNd radadd_intra_csHCd 300-1500 1.62E+10 0.19 0 16.54 0 0 0 0 0 Aan Vandeputte small GA method +912 R6_SSS_D doublebond_intra_pri_HNd radadd_intra_csNdCd 300-1500 4.58E+09 0.19 0 17.27 0 0 0 0 0 Aan Vandeputte small GA method +913 R6_SSS_D doublebond_intra_pri_HNd radadd_intra_csHCt 300-1500 8.06E+09 0.19 0 13.45 0 0 0 0 0 Aan Vandeputte small GA method +914 R6_SSS_D doublebond_intra_pri_HNd radadd_intra_csNdCt 300-1500 7.25E+09 0.19 0 14.39 0 0 0 0 0 Aan Vandeputte small GA method +915 R6_SSS_D doublebond_intra_pri_HNd radadd_intra_cdsingleH 300-1500 2.60E+11 0.19 0 5.02 0 0 0 0 0 Aan Vandeputte small GA method +916 R6_SSS_D doublebond_intra_pri_NdNd radadd_intra_cs2H 300-1500 4.18E+08 0.19 0 11.57 0 0 0 0 0 Aan Vandeputte small GA method +917 R6_SSS_D doublebond_intra_pri_NdNd radadd_intra_csHNd 300-1500 3.03E+09 0.19 0 11.55 0 0 0 0 0 Aan Vandeputte small GA method +918 R6_SSS_D doublebond_intra_pri_NdNd radadd_intra_csNdNd 300-1500 7.73E+08 0.19 0 11.31 0 0 0 0 0 Aan Vandeputte small GA method +919 R6_SSS_D doublebond_intra_pri_NdNd radadd_intra_csHCd 300-1500 3.54E+09 0.19 0 18.31 0 0 0 0 0 Aan Vandeputte small GA method +920 R6_SSS_D doublebond_intra_pri_NdNd radadd_intra_csNdCd 300-1500 1.00E+09 0.19 0 19.03 0 0 0 0 0 Aan Vandeputte small GA method +921 R6_SSS_D doublebond_intra_pri_NdNd radadd_intra_csHCt 300-1500 1.76E+09 0.19 0 15.21 0 0 0 0 0 Aan Vandeputte small GA method +922 R6_SSS_D doublebond_intra_pri_NdNd radadd_intra_csNdCt 300-1500 1.58E+09 0.19 0 16.16 0 0 0 0 0 Aan Vandeputte small GA method +923 R6_SSS_D doublebond_intra_pri_NdNd radadd_intra_cdsingleH 300-1500 5.68E+10 0.19 0 6.79 0 0 0 0 0 Aan Vandeputte small GA method +924 R6_SSS_D doublebond_intra_pri_HCd radadd_intra_cs2H 300-1500 5.44E+11 0.19 0 7.05 0 0 0 0 0 Aan Vandeputte small GA method +925 R6_SSS_D doublebond_intra_pri_HCd radadd_intra_csHNd 300-1500 3.94E+12 0.19 0 7.03 0 0 0 0 0 Aan Vandeputte small GA method +926 R6_SSS_D doublebond_intra_pri_HCd radadd_intra_csNdNd 300-1500 1.01E+12 0.19 0 6.80 0 0 0 0 0 Aan Vandeputte small GA method +927 R6_SSS_D doublebond_intra_pri_HCd radadd_intra_csHCd 300-1500 4.60E+12 0.19 0 13.79 0 0 0 0 0 Aan Vandeputte small GA method +928 R6_SSS_D doublebond_intra_pri_HCd radadd_intra_csNdCd 300-1500 1.30E+12 0.19 0 14.52 0 0 0 0 0 Aan Vandeputte small GA method +929 R6_SSS_D doublebond_intra_pri_HCd radadd_intra_csHCt 300-1500 2.29E+12 0.19 0 10.70 0 0 0 0 0 Aan Vandeputte small GA method +930 R6_SSS_D doublebond_intra_pri_HCd radadd_intra_csNdCt 300-1500 2.06E+12 0.19 0 11.65 0 0 0 0 0 Aan Vandeputte small GA method +931 R6_SSS_D doublebond_intra_pri_HCd radadd_intra_cdsingleH 300-1500 7.39E+13 0.19 0 2.27 0 0 0 0 0 Aan Vandeputte small GA method +932 R6_SSS_D doublebond_intra_pri_NdCd radadd_intra_cs2H 300-1500 4.06E+08 0.19 0 13.09 0 0 0 0 0 Aan Vandeputte small GA method +933 R6_SSS_D doublebond_intra_pri_NdCd radadd_intra_csHNd 300-1500 2.94E+09 0.19 0 13.07 0 0 0 0 0 Aan Vandeputte small GA method +934 R6_SSS_D doublebond_intra_pri_NdCd radadd_intra_csNdNd 300-1500 7.50E+08 0.19 0 12.83 0 0 0 0 0 Aan Vandeputte small GA method +935 R6_SSS_D doublebond_intra_pri_NdCd radadd_intra_csHCd 300-1500 3.43E+09 0.19 0 19.83 0 0 0 0 0 Aan Vandeputte small GA method +936 R6_SSS_D doublebond_intra_pri_NdCd radadd_intra_csNdCd 300-1500 9.72E+08 0.19 0 20.56 0 0 0 0 0 Aan Vandeputte small GA method +937 R6_SSS_D doublebond_intra_pri_NdCd radadd_intra_csHCt 300-1500 1.71E+09 0.19 0 16.74 0 0 0 0 0 Aan Vandeputte small GA method +938 R6_SSS_D doublebond_intra_pri_NdCd radadd_intra_csNdCt 300-1500 1.54E+09 0.19 0 17.68 0 0 0 0 0 Aan Vandeputte small GA method +939 R6_SSS_D doublebond_intra_pri_NdCd radadd_intra_cdsingleH 300-1500 5.51E+10 0.19 0 8.31 0 0 0 0 0 Aan Vandeputte small GA method +940 R6_SSS_D doublebond_intra_pri_HCt radadd_intra_cs2H 300-1500 5.44E+11 0.19 0 7.05 0 0 0 0 0 Aan Vandeputte small GA method +941 R6_SSS_D doublebond_intra_pri_HCt radadd_intra_csHNd 300-1500 3.94E+12 0.19 0 7.03 0 0 0 0 0 Aan Vandeputte small GA method +942 R6_SSS_D doublebond_intra_pri_HCt radadd_intra_csNdNd 300-1500 1.01E+12 0.19 0 6.80 0 0 0 0 0 Aan Vandeputte small GA method +943 R6_SSS_D doublebond_intra_pri_HCt radadd_intra_csHCd 300-1500 4.60E+12 0.19 0 13.79 0 0 0 0 0 Aan Vandeputte small GA method +944 R6_SSS_D doublebond_intra_pri_HCt radadd_intra_csNdCd 300-1500 1.30E+12 0.19 0 14.52 0 0 0 0 0 Aan Vandeputte small GA method +945 R6_SSS_D doublebond_intra_pri_HCt radadd_intra_csHCt 300-1500 2.29E+12 0.19 0 10.70 0 0 0 0 0 Aan Vandeputte small GA method +946 R6_SSS_D doublebond_intra_pri_HCt radadd_intra_csNdCt 300-1500 2.06E+12 0.19 0 11.64 0 0 0 0 0 Aan Vandeputte small GA method +947 R6_SSS_D doublebond_intra_pri_HCt radadd_intra_cdsingleH 300-1500 7.39E+13 0.19 0 2.27 0 0 0 0 0 Aan Vandeputte small GA method +948 R6_SSS_D doublebond_intra_pri_NdCt radadd_intra_cs2H 300-1500 4.02E+10 0.19 0 1.06 0 0 0 0 0 Aan Vandeputte small GA method +949 R6_SSS_D doublebond_intra_pri_NdCt radadd_intra_csHNd 300-1500 2.91E+11 0.19 0 1.04 0 0 0 0 0 Aan Vandeputte small GA method +950 R6_SSS_D doublebond_intra_pri_NdCt radadd_intra_csNdNd 300-1500 7.43E+10 0.19 0 0.81 0 0 0 0 0 Aan Vandeputte small GA method +951 R6_SSS_D doublebond_intra_pri_NdCt radadd_intra_csHCd 300-1500 3.40E+11 0.19 0 7.80 0 0 0 0 0 Aan Vandeputte small GA method +952 R6_SSS_D doublebond_intra_pri_NdCt radadd_intra_csNdCd 300-1500 9.62E+10 0.19 0 8.53 0 0 0 0 0 Aan Vandeputte small GA method +953 R6_SSS_D doublebond_intra_pri_NdCt radadd_intra_csHCt 300-1500 1.69E+11 0.19 0 4.71 0 0 0 0 0 Aan Vandeputte small GA method +954 R6_SSS_D doublebond_intra_pri_NdCt radadd_intra_csNdCt 300-1500 1.52E+11 0.19 0 5.65 0 0 0 0 0 Aan Vandeputte small GA method +955 R6_SSS_D doublebond_intra_pri_NdCt radadd_intra_cdsingleH 300-1500 5.46E+12 0.19 0 -3.72 0 0 0 0 0 Aan Vandeputte small GA method +956 R4_S_D doublebond_intra_pri_2H radadd_intra_cs2H 300-1500 1.83E+10 0.19 0 32.31 0 0 0 0 0 Aan Vandeputte small GA method +957 R4_S_D doublebond_intra_pri_2H radadd_intra_csHNd 300-1500 1.32E+11 0.19 0 32.29 0 0 0 0 0 Aan Vandeputte small GA method +958 R4_S_D doublebond_intra_pri_2H radadd_intra_csNdNd 300-1500 3.37E+10 0.19 0 32.05 0 0 0 0 0 Aan Vandeputte small GA method +959 R4_S_D doublebond_intra_pri_2H radadd_intra_csHCd 300-1500 1.55E+11 0.19 0 39.05 0 0 0 0 0 Aan Vandeputte small GA method +960 R4_S_D doublebond_intra_pri_2H radadd_intra_csNdCd 300-1500 4.37E+10 0.19 0 39.78 0 0 0 0 0 Aan Vandeputte small GA method +961 R4_S_D doublebond_intra_pri_2H radadd_intra_csHCt 300-1500 7.69E+10 0.19 0 35.96 0 0 0 0 0 Aan Vandeputte small GA method +962 R4_S_D doublebond_intra_pri_2H radadd_intra_csNdCt 300-1500 6.92E+10 0.19 0 36.90 0 0 0 0 0 Aan Vandeputte small GA method +963 R4_S_D doublebond_intra_pri_2H radadd_intra_cdsingleH 300-1500 2.48E+12 0.19 0 27.53 0 0 0 0 0 Aan Vandeputte small GA method +964 R4_S_D doublebond_intra_pri_HNd radadd_intra_cs2H 300-1500 1.14E+11 0.19 0 32.64 0 0 0 0 0 Aan Vandeputte small GA method +965 R4_S_D doublebond_intra_pri_HNd radadd_intra_csHNd 300-1500 8.27E+11 0.19 0 32.62 0 0 0 0 0 Aan Vandeputte small GA method +966 R4_S_D doublebond_intra_pri_HNd radadd_intra_csNdNd 300-1500 2.11E+11 0.19 0 32.38 0 0 0 0 0 Aan Vandeputte small GA method +967 R4_S_D doublebond_intra_pri_HNd radadd_intra_csHCd 300-1500 9.66E+11 0.19 0 39.38 0 0 0 0 0 Aan Vandeputte small GA method +968 R4_S_D doublebond_intra_pri_HNd radadd_intra_csNdCd 300-1500 2.74E+11 0.19 0 40.11 0 0 0 0 0 Aan Vandeputte small GA method +969 R4_S_D doublebond_intra_pri_HNd radadd_intra_csHCt 300-1500 4.81E+11 0.19 0 36.29 0 0 0 0 0 Aan Vandeputte small GA method +970 R4_S_D doublebond_intra_pri_HNd radadd_intra_csNdCt 300-1500 4.33E+11 0.19 0 37.23 0 0 0 0 0 Aan Vandeputte small GA method +971 R4_S_D doublebond_intra_pri_HNd radadd_intra_cdsingleH 300-1500 1.55E+13 0.19 0 27.86 0 0 0 0 0 Aan Vandeputte small GA method +972 R4_S_D doublebond_intra_pri_NdNd radadd_intra_cs2H 300-1500 2.49E+10 0.19 0 34.40 0 0 0 0 0 Aan Vandeputte small GA method +973 R4_S_D doublebond_intra_pri_NdNd radadd_intra_csHNd 300-1500 1.81E+11 0.19 0 34.38 0 0 0 0 0 Aan Vandeputte small GA method +974 R4_S_D doublebond_intra_pri_NdNd radadd_intra_csNdNd 300-1500 4.61E+10 0.19 0 34.15 0 0 0 0 0 Aan Vandeputte small GA method +975 R4_S_D doublebond_intra_pri_NdNd radadd_intra_csHCd 300-1500 2.11E+11 0.19 0 41.14 0 0 0 0 0 Aan Vandeputte small GA method +976 R4_S_D doublebond_intra_pri_NdNd radadd_intra_csNdCd 300-1500 5.98E+10 0.19 0 41.87 0 0 0 0 0 Aan Vandeputte small GA method +977 R4_S_D doublebond_intra_pri_NdNd radadd_intra_csHCt 300-1500 1.05E+11 0.19 0 38.05 0 0 0 0 0 Aan Vandeputte small GA method +978 R4_S_D doublebond_intra_pri_NdNd radadd_intra_csNdCt 300-1500 9.46E+10 0.19 0 38.99 0 0 0 0 0 Aan Vandeputte small GA method +979 R4_S_D doublebond_intra_pri_NdNd radadd_intra_cdsingleH 300-1500 3.39E+12 0.19 0 29.62 0 0 0 0 0 Aan Vandeputte small GA method +980 R4_S_D doublebond_intra_pri_HCd radadd_intra_cs2H 300-1500 3.24E+13 0.19 0 29.89 0 0 0 0 0 Aan Vandeputte small GA method +981 R4_S_D doublebond_intra_pri_HCd radadd_intra_csHNd 300-1500 2.35E+14 0.19 0 29.87 0 0 0 0 0 Aan Vandeputte small GA method +982 R4_S_D doublebond_intra_pri_HCd radadd_intra_csNdNd 300-1500 6.00E+13 0.19 0 29.63 0 0 0 0 0 Aan Vandeputte small GA method +983 R4_S_D doublebond_intra_pri_HCd radadd_intra_csHCd 300-1500 2.75E+14 0.19 0 36.63 0 0 0 0 0 Aan Vandeputte small GA method +984 R4_S_D doublebond_intra_pri_HCd radadd_intra_csNdCd 300-1500 7.78E+13 0.19 0 37.36 0 0 0 0 0 Aan Vandeputte small GA method +985 R4_S_D doublebond_intra_pri_HCd radadd_intra_csHCt 300-1500 1.37E+14 0.19 0 33.54 0 0 0 0 0 Aan Vandeputte small GA method +986 R4_S_D doublebond_intra_pri_HCd radadd_intra_csNdCt 300-1500 1.23E+14 0.19 0 34.48 0 0 0 0 0 Aan Vandeputte small GA method +987 R4_S_D doublebond_intra_pri_HCd radadd_intra_cdsingleH 300-1500 4.41E+15 0.19 0 25.11 0 0 0 0 0 Aan Vandeputte small GA method +988 R4_S_D doublebond_intra_pri_NdCd radadd_intra_cs2H 300-1500 2.42E+10 0.19 0 35.93 0 0 0 0 0 Aan Vandeputte small GA method +989 R4_S_D doublebond_intra_pri_NdCd radadd_intra_csHNd 300-1500 1.75E+11 0.19 0 35.91 0 0 0 0 0 Aan Vandeputte small GA method +990 R4_S_D doublebond_intra_pri_NdCd radadd_intra_csNdNd 300-1500 4.48E+10 0.19 0 35.67 0 0 0 0 0 Aan Vandeputte small GA method +991 R4_S_D doublebond_intra_pri_NdCd radadd_intra_csHCd 300-1500 2.05E+11 0.19 0 42.67 0 0 0 0 0 Aan Vandeputte small GA method +992 R4_S_D doublebond_intra_pri_NdCd radadd_intra_csNdCd 300-1500 5.80E+10 0.19 0 43.40 0 0 0 0 0 Aan Vandeputte small GA method +993 R4_S_D doublebond_intra_pri_NdCd radadd_intra_csHCt 300-1500 1.02E+11 0.19 0 39.58 0 0 0 0 0 Aan Vandeputte small GA method +994 R4_S_D doublebond_intra_pri_NdCd radadd_intra_csNdCt 300-1500 9.18E+10 0.19 0 40.52 0 0 0 0 0 Aan Vandeputte small GA method +995 R4_S_D doublebond_intra_pri_NdCd radadd_intra_cdsingleH 300-1500 3.29E+12 0.19 0 31.15 0 0 0 0 0 Aan Vandeputte small GA method +996 R4_S_D doublebond_intra_pri_HCt radadd_intra_cs2H 300-1500 3.24E+13 0.19 0 29.89 0 0 0 0 0 Aan Vandeputte small GA method +997 R4_S_D doublebond_intra_pri_HCt radadd_intra_csHNd 300-1500 2.35E+14 0.19 0 29.87 0 0 0 0 0 Aan Vandeputte small GA method +998 R4_S_D doublebond_intra_pri_HCt radadd_intra_csNdNd 300-1500 6.00E+13 0.19 0 29.63 0 0 0 0 0 Aan Vandeputte small GA method +999 R4_S_D doublebond_intra_pri_HCt radadd_intra_csHCd 300-1500 2.75E+14 0.19 0 36.63 0 0 0 0 0 Aan Vandeputte small GA method +1000 R4_S_D doublebond_intra_pri_HCt radadd_intra_csNdCd 300-1500 7.78E+13 0.19 0 37.36 0 0 0 0 0 Aan Vandeputte small GA method +1001 R4_S_D doublebond_intra_pri_HCt radadd_intra_csHCt 300-1500 1.37E+14 0.19 0 33.54 0 0 0 0 0 Aan Vandeputte small GA method +1002 R4_S_D doublebond_intra_pri_HCt radadd_intra_csNdCt 300-1500 1.23E+14 0.19 0 34.48 0 0 0 0 0 Aan Vandeputte small GA method +1003 R4_S_D doublebond_intra_pri_HCt radadd_intra_cdsingleH 300-1500 4.41E+15 0.19 0 25.11 0 0 0 0 0 Aan Vandeputte small GA method +1004 R4_S_D doublebond_intra_pri_NdCt radadd_intra_cs2H 300-1500 2.40E+12 0.19 0 23.90 0 0 0 0 0 Aan Vandeputte small GA method +1005 R4_S_D doublebond_intra_pri_NdCt radadd_intra_csHNd 300-1500 1.74E+13 0.19 0 23.88 0 0 0 0 0 Aan Vandeputte small GA method +1006 R4_S_D doublebond_intra_pri_NdCt radadd_intra_csNdNd 300-1500 4.43E+12 0.19 0 23.64 0 0 0 0 0 Aan Vandeputte small GA method +1007 R4_S_D doublebond_intra_pri_NdCt radadd_intra_csHCd 300-1500 2.03E+13 0.19 0 30.64 0 0 0 0 0 Aan Vandeputte small GA method +1008 R4_S_D doublebond_intra_pri_NdCt radadd_intra_csNdCd 300-1500 5.75E+12 0.19 0 31.37 0 0 0 0 0 Aan Vandeputte small GA method +1009 R4_S_D doublebond_intra_pri_NdCt radadd_intra_csHCt 300-1500 1.01E+13 0.19 0 27.55 0 0 0 0 0 Aan Vandeputte small GA method +1010 R4_S_D doublebond_intra_pri_NdCt radadd_intra_csNdCt 300-1500 9.10E+12 0.19 0 28.49 0 0 0 0 0 Aan Vandeputte small GA method +1011 R4_S_D doublebond_intra_pri_NdCt radadd_intra_cdsingleH 300-1500 3.26E+14 0.19 0 19.12 0 0 0 0 0 Aan Vandeputte small GA method +1012 R5_SS_D doublebond_intra_pri_2H radadd_intra_cs2H 300-1500 4.86E+09 0.19 0 16.23 0 0 0 0 0 Aan Vandeputte small GA method +1013 R5_SS_D doublebond_intra_pri_2H radadd_intra_csHNd 300-1500 3.52E+10 0.19 0 16.21 0 0 0 0 0 Aan Vandeputte small GA method +1014 R5_SS_D doublebond_intra_pri_2H radadd_intra_csNdNd 300-1500 8.98E+09 0.19 0 15.97 0 0 0 0 0 Aan Vandeputte small GA method +1015 R5_SS_D doublebond_intra_pri_2H radadd_intra_csHCd 300-1500 4.11E+10 0.19 0 22.97 0 0 0 0 0 Aan Vandeputte small GA method +1016 R5_SS_D doublebond_intra_pri_2H radadd_intra_csNdCd 300-1500 1.16E+10 0.19 0 23.70 0 0 0 0 0 Aan Vandeputte small GA method +1017 R5_SS_D doublebond_intra_pri_2H radadd_intra_csHCt 300-1500 2.05E+10 0.19 0 19.88 0 0 0 0 0 Aan Vandeputte small GA method +1018 R5_SS_D doublebond_intra_pri_2H radadd_intra_csNdCt 300-1500 1.84E+10 0.19 0 20.82 0 0 0 0 0 Aan Vandeputte small GA method +1019 R5_SS_D doublebond_intra_pri_2H radadd_intra_cdsingleH 300-1500 6.60E+11 0.19 0 11.45 0 0 0 0 0 Aan Vandeputte small GA method +1020 R5_SS_D doublebond_intra_pri_HNd radadd_intra_cs2H 300-1500 3.04E+10 0.19 0 16.56 0 0 0 0 0 Aan Vandeputte small GA method +1021 R5_SS_D doublebond_intra_pri_HNd radadd_intra_csHNd 300-1500 2.20E+11 0.19 0 16.54 0 0 0 0 0 Aan Vandeputte small GA method +1022 R5_SS_D doublebond_intra_pri_HNd radadd_intra_csNdNd 300-1500 5.62E+10 0.19 0 16.30 0 0 0 0 0 Aan Vandeputte small GA method +1023 R5_SS_D doublebond_intra_pri_HNd radadd_intra_csHCd 300-1500 2.57E+11 0.19 0 23.30 0 0 0 0 0 Aan Vandeputte small GA method +1024 R5_SS_D doublebond_intra_pri_HNd radadd_intra_csNdCd 300-1500 7.28E+10 0.19 0 24.03 0 0 0 0 0 Aan Vandeputte small GA method +1025 R5_SS_D doublebond_intra_pri_HNd radadd_intra_csHCt 300-1500 1.28E+11 0.19 0 20.21 0 0 0 0 0 Aan Vandeputte small GA method +1026 R5_SS_D doublebond_intra_pri_HNd radadd_intra_csNdCt 300-1500 1.15E+11 0.19 0 21.15 0 0 0 0 0 Aan Vandeputte small GA method +1027 R5_SS_D doublebond_intra_pri_HNd radadd_intra_cdsingleH 300-1500 4.13E+12 0.19 0 11.78 0 0 0 0 0 Aan Vandeputte small GA method +1028 R5_SS_D doublebond_intra_pri_NdNd radadd_intra_cs2H 300-1500 6.64E+09 0.19 0 18.32 0 0 0 0 0 Aan Vandeputte small GA method +1029 R5_SS_D doublebond_intra_pri_NdNd radadd_intra_csHNd 300-1500 4.81E+10 0.19 0 18.30 0 0 0 0 0 Aan Vandeputte small GA method +1030 R5_SS_D doublebond_intra_pri_NdNd radadd_intra_csNdNd 300-1500 1.23E+10 0.19 0 18.06 0 0 0 0 0 Aan Vandeputte small GA method +1031 R5_SS_D doublebond_intra_pri_NdNd radadd_intra_csHCd 300-1500 5.62E+10 0.19 0 25.06 0 0 0 0 0 Aan Vandeputte small GA method +1032 R5_SS_D doublebond_intra_pri_NdNd radadd_intra_csNdCd 300-1500 1.59E+10 0.19 0 25.79 0 0 0 0 0 Aan Vandeputte small GA method +1033 R5_SS_D doublebond_intra_pri_NdNd radadd_intra_csHCt 300-1500 2.80E+10 0.19 0 21.97 0 0 0 0 0 Aan Vandeputte small GA method +1034 R5_SS_D doublebond_intra_pri_NdNd radadd_intra_csNdCt 300-1500 2.52E+10 0.19 0 22.91 0 0 0 0 0 Aan Vandeputte small GA method +1035 R5_SS_D doublebond_intra_pri_NdNd radadd_intra_cdsingleH 300-1500 9.02E+11 0.19 0 13.54 0 0 0 0 0 Aan Vandeputte small GA method +1036 R5_SS_D doublebond_intra_pri_HCd radadd_intra_cs2H 300-1500 8.64E+12 0.19 0 13.81 0 0 0 0 0 Aan Vandeputte small GA method +1037 R5_SS_D doublebond_intra_pri_HCd radadd_intra_csHNd 300-1500 6.26E+13 0.19 0 13.79 0 0 0 0 0 Aan Vandeputte small GA method +1038 R5_SS_D doublebond_intra_pri_HCd radadd_intra_csNdNd 300-1500 1.60E+13 0.19 0 13.55 0 0 0 0 0 Aan Vandeputte small GA method +1039 R5_SS_D doublebond_intra_pri_HCd radadd_intra_csHCd 300-1500 7.31E+13 0.19 0 20.55 0 0 0 0 0 Aan Vandeputte small GA method +1040 R5_SS_D doublebond_intra_pri_HCd radadd_intra_csNdCd 300-1500 2.07E+13 0.19 0 21.28 0 0 0 0 0 Aan Vandeputte small GA method +1041 R5_SS_D doublebond_intra_pri_HCd radadd_intra_csHCt 300-1500 3.64E+13 0.19 0 17.46 0 0 0 0 0 Aan Vandeputte small GA method +1042 R5_SS_D doublebond_intra_pri_HCd radadd_intra_csNdCt 300-1500 3.28E+13 0.19 0 18.40 0 0 0 0 0 Aan Vandeputte small GA method +1043 R5_SS_D doublebond_intra_pri_HCd radadd_intra_cdsingleH 300-1500 1.17E+15 0.19 0 9.03 0 0 0 0 0 Aan Vandeputte small GA method +1044 R5_SS_D doublebond_intra_pri_NdCd radadd_intra_cs2H 300-1500 6.45E+09 0.19 0 19.85 0 0 0 0 0 Aan Vandeputte small GA method +1045 R5_SS_D doublebond_intra_pri_NdCd radadd_intra_csHNd 300-1500 4.67E+10 0.19 0 19.83 0 0 0 0 0 Aan Vandeputte small GA method +1046 R5_SS_D doublebond_intra_pri_NdCd radadd_intra_csNdNd 300-1500 1.19E+10 0.19 0 19.59 0 0 0 0 0 Aan Vandeputte small GA method +1047 R5_SS_D doublebond_intra_pri_NdCd radadd_intra_csHCd 300-1500 5.46E+10 0.19 0 26.59 0 0 0 0 0 Aan Vandeputte small GA method +1048 R5_SS_D doublebond_intra_pri_NdCd radadd_intra_csNdCd 300-1500 1.54E+10 0.19 0 27.32 0 0 0 0 0 Aan Vandeputte small GA method +1049 R5_SS_D doublebond_intra_pri_NdCd radadd_intra_csHCt 300-1500 2.72E+10 0.19 0 23.50 0 0 0 0 0 Aan Vandeputte small GA method +1050 R5_SS_D doublebond_intra_pri_NdCd radadd_intra_csNdCt 300-1500 2.45E+10 0.19 0 24.44 0 0 0 0 0 Aan Vandeputte small GA method +1051 R5_SS_D doublebond_intra_pri_NdCd radadd_intra_cdsingleH 300-1500 8.76E+11 0.19 0 15.07 0 0 0 0 0 Aan Vandeputte small GA method +1052 R5_SS_D doublebond_intra_pri_HCt radadd_intra_cs2H 300-1500 8.64E+12 0.19 0 13.81 0 0 0 0 0 Aan Vandeputte small GA method +1053 R5_SS_D doublebond_intra_pri_HCt radadd_intra_csHNd 300-1500 6.26E+13 0.19 0 13.79 0 0 0 0 0 Aan Vandeputte small GA method +1054 R5_SS_D doublebond_intra_pri_HCt radadd_intra_csNdNd 300-1500 1.60E+13 0.19 0 13.55 0 0 0 0 0 Aan Vandeputte small GA method +1055 R5_SS_D doublebond_intra_pri_HCt radadd_intra_csHCd 300-1500 7.31E+13 0.19 0 20.55 0 0 0 0 0 Aan Vandeputte small GA method +1056 R5_SS_D doublebond_intra_pri_HCt radadd_intra_csNdCd 300-1500 2.07E+13 0.19 0 21.28 0 0 0 0 0 Aan Vandeputte small GA method +1057 R5_SS_D doublebond_intra_pri_HCt radadd_intra_csHCt 300-1500 3.64E+13 0.19 0 17.46 0 0 0 0 0 Aan Vandeputte small GA method +1058 R5_SS_D doublebond_intra_pri_HCt radadd_intra_csNdCt 300-1500 3.28E+13 0.19 0 18.40 0 0 0 0 0 Aan Vandeputte small GA method +1059 R5_SS_D doublebond_intra_pri_HCt radadd_intra_cdsingleH 300-1500 1.17E+15 0.19 0 9.03 0 0 0 0 0 Aan Vandeputte small GA method +1060 R5_SS_D doublebond_intra_pri_NdCt radadd_intra_cs2H 300-1500 6.38E+11 0.19 0 7.82 0 0 0 0 0 Aan Vandeputte small GA method +1061 R5_SS_D doublebond_intra_pri_NdCt radadd_intra_csHNd 300-1500 4.62E+12 0.19 0 7.80 0 0 0 0 0 Aan Vandeputte small GA method +1062 R5_SS_D doublebond_intra_pri_NdCt radadd_intra_csNdNd 300-1500 1.18E+12 0.19 0 7.56 0 0 0 0 0 Aan Vandeputte small GA method +1063 R5_SS_D doublebond_intra_pri_NdCt radadd_intra_csHCd 300-1500 5.40E+12 0.19 0 14.56 0 0 0 0 0 Aan Vandeputte small GA method +1064 R5_SS_D doublebond_intra_pri_NdCt radadd_intra_csNdCd 300-1500 1.53E+12 0.19 0 15.29 0 0 0 0 0 Aan Vandeputte small GA method +1065 R5_SS_D doublebond_intra_pri_NdCt radadd_intra_csHCt 300-1500 2.69E+12 0.19 0 11.47 0 0 0 0 0 Aan Vandeputte small GA method +1066 R5_SS_D doublebond_intra_pri_NdCt radadd_intra_csNdCt 300-1500 2.42E+12 0.19 0 12.41 0 0 0 0 0 Aan Vandeputte small GA method +1067 R5_SS_D doublebond_intra_pri_NdCt radadd_intra_cdsingleH 300-1500 8.67E+13 0.19 0 3.04 0 0 0 0 0 Aan Vandeputte small GA method +1068 R6_SMS_D doublebond_intra_pri_2H radadd_intra_cs2H 300-1500 1.31E+10 0.19 0 23.76 0 0 0 0 0 Aan Vandeputte small GA method +1069 R6_SMS_D doublebond_intra_pri_2H radadd_intra_csHNd 300-1500 9.46E+10 0.19 0 23.74 0 0 0 0 0 Aan Vandeputte small GA method +1070 R6_SMS_D doublebond_intra_pri_2H radadd_intra_csNdNd 300-1500 2.42E+10 0.19 0 23.50 0 0 0 0 0 Aan Vandeputte small GA method +1071 R6_SMS_D doublebond_intra_pri_2H radadd_intra_csHCd 300-1500 1.11E+11 0.19 0 30.50 0 0 0 0 0 Aan Vandeputte small GA method +1072 R6_SMS_D doublebond_intra_pri_2H radadd_intra_csNdCd 300-1500 3.13E+10 0.19 0 31.23 0 0 0 0 0 Aan Vandeputte small GA method +1073 R6_SMS_D doublebond_intra_pri_2H radadd_intra_csHCt 300-1500 5.51E+10 0.19 0 27.41 0 0 0 0 0 Aan Vandeputte small GA method +1074 R6_SMS_D doublebond_intra_pri_2H radadd_intra_csNdCt 300-1500 4.96E+10 0.19 0 28.35 0 0 0 0 0 Aan Vandeputte small GA method +1075 R6_SMS_D doublebond_intra_pri_2H radadd_intra_cdsingleH 300-1500 1.78E+12 0.19 0 18.98 0 0 0 0 0 Aan Vandeputte small GA method +1076 R6_SMS_D doublebond_intra_pri_HNd radadd_intra_cs2H 300-1500 8.17E+10 0.19 0 24.09 0 0 0 0 0 Aan Vandeputte small GA method +1077 R6_SMS_D doublebond_intra_pri_HNd radadd_intra_csHNd 300-1500 5.92E+11 0.19 0 24.07 0 0 0 0 0 Aan Vandeputte small GA method +1078 R6_SMS_D doublebond_intra_pri_HNd radadd_intra_csNdNd 300-1500 1.51E+11 0.19 0 23.83 0 0 0 0 0 Aan Vandeputte small GA method +1079 R6_SMS_D doublebond_intra_pri_HNd radadd_intra_csHCd 300-1500 6.92E+11 0.19 0 30.83 0 0 0 0 0 Aan Vandeputte small GA method +1080 R6_SMS_D doublebond_intra_pri_HNd radadd_intra_csNdCd 300-1500 1.96E+11 0.19 0 31.55 0 0 0 0 0 Aan Vandeputte small GA method +1081 R6_SMS_D doublebond_intra_pri_HNd radadd_intra_csHCt 300-1500 3.44E+11 0.19 0 27.73 0 0 0 0 0 Aan Vandeputte small GA method +1082 R6_SMS_D doublebond_intra_pri_HNd radadd_intra_csNdCt 300-1500 3.10E+11 0.19 0 28.68 0 0 0 0 0 Aan Vandeputte small GA method +1083 R6_SMS_D doublebond_intra_pri_HNd radadd_intra_cdsingleH 300-1500 1.11E+13 0.19 0 19.31 0 0 0 0 0 Aan Vandeputte small GA method +1084 R6_SMS_D doublebond_intra_pri_NdNd radadd_intra_cs2H 300-1500 1.79E+10 0.19 0 25.85 0 0 0 0 0 Aan Vandeputte small GA method +1085 R6_SMS_D doublebond_intra_pri_NdNd radadd_intra_csHNd 300-1500 1.29E+11 0.19 0 25.83 0 0 0 0 0 Aan Vandeputte small GA method +1086 R6_SMS_D doublebond_intra_pri_NdNd radadd_intra_csNdNd 300-1500 3.30E+10 0.19 0 25.59 0 0 0 0 0 Aan Vandeputte small GA method +1087 R6_SMS_D doublebond_intra_pri_NdNd radadd_intra_csHCd 300-1500 1.51E+11 0.19 0 32.59 0 0 0 0 0 Aan Vandeputte small GA method +1088 R6_SMS_D doublebond_intra_pri_NdNd radadd_intra_csNdCd 300-1500 4.28E+10 0.19 0 33.32 0 0 0 0 0 Aan Vandeputte small GA method +1089 R6_SMS_D doublebond_intra_pri_NdNd radadd_intra_csHCt 300-1500 7.53E+10 0.19 0 29.50 0 0 0 0 0 Aan Vandeputte small GA method +1090 R6_SMS_D doublebond_intra_pri_NdNd radadd_intra_csNdCt 300-1500 6.77E+10 0.19 0 30.44 0 0 0 0 0 Aan Vandeputte small GA method +1091 R6_SMS_D doublebond_intra_pri_NdNd radadd_intra_cdsingleH 300-1500 2.43E+12 0.19 0 21.07 0 0 0 0 0 Aan Vandeputte small GA method +1092 R6_SMS_D doublebond_intra_pri_HCd radadd_intra_cs2H 300-1500 2.32E+13 0.19 0 21.34 0 0 0 0 0 Aan Vandeputte small GA method +1093 R6_SMS_D doublebond_intra_pri_HCd radadd_intra_csHNd 300-1500 1.68E+14 0.19 0 21.32 0 0 0 0 0 Aan Vandeputte small GA method +1094 R6_SMS_D doublebond_intra_pri_HCd radadd_intra_csNdNd 300-1500 4.30E+13 0.19 0 21.08 0 0 0 0 0 Aan Vandeputte small GA method +1095 R6_SMS_D doublebond_intra_pri_HCd radadd_intra_csHCd 300-1500 1.97E+14 0.19 0 28.08 0 0 0 0 0 Aan Vandeputte small GA method +1096 R6_SMS_D doublebond_intra_pri_HCd radadd_intra_csNdCd 300-1500 5.57E+13 0.19 0 28.80 0 0 0 0 0 Aan Vandeputte small GA method +1097 R6_SMS_D doublebond_intra_pri_HCd radadd_intra_csHCt 300-1500 9.79E+13 0.19 0 24.98 0 0 0 0 0 Aan Vandeputte small GA method +1098 R6_SMS_D doublebond_intra_pri_HCd radadd_intra_csNdCt 300-1500 8.81E+13 0.19 0 25.93 0 0 0 0 0 Aan Vandeputte small GA method +1099 R6_SMS_D doublebond_intra_pri_HCd radadd_intra_cdsingleH 300-1500 3.16E+15 0.19 0 16.56 0 0 0 0 0 Aan Vandeputte small GA method +1100 R6_SMS_D doublebond_intra_pri_NdCd radadd_intra_cs2H 300-1500 1.73E+10 0.19 0 27.37 0 0 0 0 0 Aan Vandeputte small GA method +1101 R6_SMS_D doublebond_intra_pri_NdCd radadd_intra_csHNd 300-1500 1.26E+11 0.19 0 27.36 0 0 0 0 0 Aan Vandeputte small GA method +1102 R6_SMS_D doublebond_intra_pri_NdCd radadd_intra_csNdNd 300-1500 3.21E+10 0.19 0 27.12 0 0 0 0 0 Aan Vandeputte small GA method +1103 R6_SMS_D doublebond_intra_pri_NdCd radadd_intra_csHCd 300-1500 1.47E+11 0.19 0 34.12 0 0 0 0 0 Aan Vandeputte small GA method +1104 R6_SMS_D doublebond_intra_pri_NdCd radadd_intra_csNdCd 300-1500 4.15E+10 0.19 0 34.84 0 0 0 0 0 Aan Vandeputte small GA method +1105 R6_SMS_D doublebond_intra_pri_NdCd radadd_intra_csHCt 300-1500 7.31E+10 0.19 0 31.02 0 0 0 0 0 Aan Vandeputte small GA method +1106 R6_SMS_D doublebond_intra_pri_NdCd radadd_intra_csNdCt 300-1500 6.58E+10 0.19 0 31.97 0 0 0 0 0 Aan Vandeputte small GA method +1107 R6_SMS_D doublebond_intra_pri_NdCd radadd_intra_cdsingleH 300-1500 2.36E+12 0.19 0 22.60 0 0 0 0 0 Aan Vandeputte small GA method +1108 R6_SMS_D doublebond_intra_pri_HCt radadd_intra_cs2H 300-1500 2.32E+13 0.19 0 21.34 0 0 0 0 0 Aan Vandeputte small GA method +1109 R6_SMS_D doublebond_intra_pri_HCt radadd_intra_csHNd 300-1500 1.68E+14 0.19 0 21.32 0 0 0 0 0 Aan Vandeputte small GA method +1110 R6_SMS_D doublebond_intra_pri_HCt radadd_intra_csNdNd 300-1500 4.30E+13 0.19 0 21.08 0 0 0 0 0 Aan Vandeputte small GA method +1111 R6_SMS_D doublebond_intra_pri_HCt radadd_intra_csHCd 300-1500 1.97E+14 0.19 0 28.08 0 0 0 0 0 Aan Vandeputte small GA method +1112 R6_SMS_D doublebond_intra_pri_HCt radadd_intra_csNdCd 300-1500 5.57E+13 0.19 0 28.80 0 0 0 0 0 Aan Vandeputte small GA method +1113 R6_SMS_D doublebond_intra_pri_HCt radadd_intra_csHCt 300-1500 9.79E+13 0.19 0 24.98 0 0 0 0 0 Aan Vandeputte small GA method +1114 R6_SMS_D doublebond_intra_pri_HCt radadd_intra_csNdCt 300-1500 8.81E+13 0.19 0 25.93 0 0 0 0 0 Aan Vandeputte small GA method +1115 R6_SMS_D doublebond_intra_pri_HCt radadd_intra_cdsingleH 300-1500 3.16E+15 0.19 0 16.56 0 0 0 0 0 Aan Vandeputte small GA method +1116 R6_SMS_D doublebond_intra_pri_NdCt radadd_intra_cs2H 300-1500 1.72E+12 0.19 0 15.34 0 0 0 0 0 Aan Vandeputte small GA method +1117 R6_SMS_D doublebond_intra_pri_NdCt radadd_intra_csHNd 300-1500 1.24E+13 0.19 0 15.33 0 0 0 0 0 Aan Vandeputte small GA method +1118 R6_SMS_D doublebond_intra_pri_NdCt radadd_intra_csNdNd 300-1500 3.17E+12 0.19 0 15.09 0 0 0 0 0 Aan Vandeputte small GA method +1119 R6_SMS_D doublebond_intra_pri_NdCt radadd_intra_csHCd 300-1500 1.45E+13 0.19 0 22.09 0 0 0 0 0 Aan Vandeputte small GA method +1120 R6_SMS_D doublebond_intra_pri_NdCt radadd_intra_csNdCd 300-1500 4.11E+12 0.19 0 22.81 0 0 0 0 0 Aan Vandeputte small GA method +1121 R6_SMS_D doublebond_intra_pri_NdCt radadd_intra_csHCt 300-1500 7.23E+12 0.19 0 18.99 0 0 0 0 0 Aan Vandeputte small GA method +1122 R6_SMS_D doublebond_intra_pri_NdCt radadd_intra_csNdCt 300-1500 6.51E+12 0.19 0 19.94 0 0 0 0 0 Aan Vandeputte small GA method +1123 R6_SMS_D doublebond_intra_pri_NdCt radadd_intra_cdsingleH 300-1500 2.33E+14 0.19 0 10.57 0 0 0 0 0 Aan Vandeputte small GA method + +1124 R6_SSS_D doublebond_intra_secNd_2H radadd_intra_cs2H 300-1500 3.82E+08 0.19 0 9.07 0 0 0 0 0 Aan Vandeputte small GA method +1125 R6_SSS_D doublebond_intra_secNd_2H radadd_intra_csHNd 300-1500 2.77E+09 0.19 0 9.05 0 0 0 0 0 Aan Vandeputte small GA method +1126 R6_SSS_D doublebond_intra_secNd_2H radadd_intra_csNdNd 300-1500 7.07E+08 0.19 0 8.81 0 0 0 0 0 Aan Vandeputte small GA method +1127 R6_SSS_D doublebond_intra_secNd_2H radadd_intra_csHCd 300-1500 3.24E+09 0.19 0 15.81 0 0 0 0 0 Aan Vandeputte small GA method +1128 R6_SSS_D doublebond_intra_secNd_2H radadd_intra_csNdCd 300-1500 9.16E+08 0.19 0 16.54 0 0 0 0 0 Aan Vandeputte small GA method +1129 R6_SSS_D doublebond_intra_secNd_2H radadd_intra_csHCt 300-1500 1.61E+09 0.19 0 12.72 0 0 0 0 0 Aan Vandeputte small GA method +1130 R6_SSS_D doublebond_intra_secNd_2H radadd_intra_csNdCt 300-1500 1.45E+09 0.19 0 13.66 0 0 0 0 0 Aan Vandeputte small GA method +1131 R6_SSS_D doublebond_intra_secNd_2H radadd_intra_cdsingleH 300-1500 5.19E+10 0.19 0 4.29 0 0 0 0 0 Aan Vandeputte small GA method +1132 R6_SSS_D doublebond_intra_secNd_HNd radadd_intra_cs2H 300-1500 2.39E+09 0.19 0 9.40 0 0 0 0 0 Aan Vandeputte small GA method +1133 R6_SSS_D doublebond_intra_secNd_HNd radadd_intra_csHNd 300-1500 1.73E+10 0.19 0 9.38 0 0 0 0 0 Aan Vandeputte small GA method +1134 R6_SSS_D doublebond_intra_secNd_HNd radadd_intra_csNdNd 300-1500 4.42E+09 0.19 0 9.14 0 0 0 0 0 Aan Vandeputte small GA method +1135 R6_SSS_D doublebond_intra_secNd_HNd radadd_intra_csHCd 300-1500 2.02E+10 0.19 0 16.14 0 0 0 0 0 Aan Vandeputte small GA method +1136 R6_SSS_D doublebond_intra_secNd_HNd radadd_intra_csNdCd 300-1500 5.73E+09 0.19 0 16.87 0 0 0 0 0 Aan Vandeputte small GA method +1137 R6_SSS_D doublebond_intra_secNd_HNd radadd_intra_csHCt 300-1500 1.01E+10 0.19 0 13.04 0 0 0 0 0 Aan Vandeputte small GA method +1138 R6_SSS_D doublebond_intra_secNd_HNd radadd_intra_csNdCt 300-1500 9.07E+09 0.19 0 13.99 0 0 0 0 0 Aan Vandeputte small GA method +1139 R6_SSS_D doublebond_intra_secNd_HNd radadd_intra_cdsingleH 300-1500 3.25E+11 0.19 0 4.62 0 0 0 0 0 Aan Vandeputte small GA method +1140 R6_SSS_D doublebond_intra_secNd_NdNd radadd_intra_cs2H 300-1500 5.22E+08 0.19 0 11.16 0 0 0 0 0 Aan Vandeputte small GA method +1141 R6_SSS_D doublebond_intra_secNd_NdNd radadd_intra_csHNd 300-1500 3.78E+09 0.19 0 11.14 0 0 0 0 0 Aan Vandeputte small GA method +1142 R6_SSS_D doublebond_intra_secNd_NdNd radadd_intra_csNdNd 300-1500 9.66E+08 0.19 0 10.90 0 0 0 0 0 Aan Vandeputte small GA method +1143 R6_SSS_D doublebond_intra_secNd_NdNd radadd_intra_csHCd 300-1500 4.42E+09 0.19 0 17.90 0 0 0 0 0 Aan Vandeputte small GA method +1144 R6_SSS_D doublebond_intra_secNd_NdNd radadd_intra_csNdCd 300-1500 1.25E+09 0.19 0 18.63 0 0 0 0 0 Aan Vandeputte small GA method +1145 R6_SSS_D doublebond_intra_secNd_NdNd radadd_intra_csHCt 300-1500 2.20E+09 0.19 0 14.81 0 0 0 0 0 Aan Vandeputte small GA method +1146 R6_SSS_D doublebond_intra_secNd_NdNd radadd_intra_csNdCt 300-1500 1.98E+09 0.19 0 15.75 0 0 0 0 0 Aan Vandeputte small GA method +1147 R6_SSS_D doublebond_intra_secNd_NdNd radadd_intra_cdsingleH 300-1500 7.10E+10 0.19 0 6.38 0 0 0 0 0 Aan Vandeputte small GA method +1148 R6_SSS_D doublebond_intra_secNd_HCd radadd_intra_cs2H 300-1500 6.80E+11 0.19 0 6.65 0 0 0 0 0 Aan Vandeputte small GA method +1149 R6_SSS_D doublebond_intra_secNd_HCd radadd_intra_csHNd 300-1500 4.92E+12 0.19 0 6.63 0 0 0 0 0 Aan Vandeputte small GA method +1150 R6_SSS_D doublebond_intra_secNd_HCd radadd_intra_csNdNd 300-1500 1.26E+12 0.19 0 6.39 0 0 0 0 0 Aan Vandeputte small GA method +1151 R6_SSS_D doublebond_intra_secNd_HCd radadd_intra_csHCd 300-1500 5.75E+12 0.19 0 13.39 0 0 0 0 0 Aan Vandeputte small GA method +1152 R6_SSS_D doublebond_intra_secNd_HCd radadd_intra_csNdCd 300-1500 1.63E+12 0.19 0 14.12 0 0 0 0 0 Aan Vandeputte small GA method +1153 R6_SSS_D doublebond_intra_secNd_HCd radadd_intra_csHCt 300-1500 2.86E+12 0.19 0 10.29 0 0 0 0 0 Aan Vandeputte small GA method +1154 R6_SSS_D doublebond_intra_secNd_HCd radadd_intra_csNdCt 300-1500 2.58E+12 0.19 0 11.24 0 0 0 0 0 Aan Vandeputte small GA method +1155 R6_SSS_D doublebond_intra_secNd_HCd radadd_intra_cdsingleH 300-1500 9.24E+13 0.19 0 1.87 0 0 0 0 0 Aan Vandeputte small GA method +1156 R6_SSS_D doublebond_intra_secNd_NdCd radadd_intra_cs2H 300-1500 5.07E+08 0.19 0 12.69 0 0 0 0 0 Aan Vandeputte small GA method +1157 R6_SSS_D doublebond_intra_secNd_NdCd radadd_intra_csHNd 300-1500 3.67E+09 0.19 0 12.67 0 0 0 0 0 Aan Vandeputte small GA method +1158 R6_SSS_D doublebond_intra_secNd_NdCd radadd_intra_csNdNd 300-1500 9.38E+08 0.19 0 12.43 0 0 0 0 0 Aan Vandeputte small GA method +1159 R6_SSS_D doublebond_intra_secNd_NdCd radadd_intra_csHCd 300-1500 4.29E+09 0.19 0 19.43 0 0 0 0 0 Aan Vandeputte small GA method +1160 R6_SSS_D doublebond_intra_secNd_NdCd radadd_intra_csNdCd 300-1500 1.22E+09 0.19 0 20.15 0 0 0 0 0 Aan Vandeputte small GA method +1161 R6_SSS_D doublebond_intra_secNd_NdCd radadd_intra_csHCt 300-1500 2.14E+09 0.19 0 16.33 0 0 0 0 0 Aan Vandeputte small GA method +1162 R6_SSS_D doublebond_intra_secNd_NdCd radadd_intra_csNdCt 300-1500 1.92E+09 0.19 0 17.28 0 0 0 0 0 Aan Vandeputte small GA method +1163 R6_SSS_D doublebond_intra_secNd_NdCd radadd_intra_cdsingleH 300-1500 6.89E+10 0.19 0 7.91 0 0 0 0 0 Aan Vandeputte small GA method +1164 R6_SSS_D doublebond_intra_secNd_HCt radadd_intra_cs2H 300-1500 6.80E+11 0.19 0 6.65 0 0 0 0 0 Aan Vandeputte small GA method +1165 R6_SSS_D doublebond_intra_secNd_HCt radadd_intra_csHNd 300-1500 4.92E+12 0.19 0 6.63 0 0 0 0 0 Aan Vandeputte small GA method +1166 R6_SSS_D doublebond_intra_secNd_HCt radadd_intra_csNdNd 300-1500 1.26E+12 0.19 0 6.39 0 0 0 0 0 Aan Vandeputte small GA method +1167 R6_SSS_D doublebond_intra_secNd_HCt radadd_intra_csHCd 300-1500 5.75E+12 0.19 0 13.39 0 0 0 0 0 Aan Vandeputte small GA method +1168 R6_SSS_D doublebond_intra_secNd_HCt radadd_intra_csNdCd 300-1500 1.63E+12 0.19 0 14.12 0 0 0 0 0 Aan Vandeputte small GA method +1169 R6_SSS_D doublebond_intra_secNd_HCt radadd_intra_csHCt 300-1500 2.86E+12 0.19 0 10.29 0 0 0 0 0 Aan Vandeputte small GA method +1170 R6_SSS_D doublebond_intra_secNd_HCt radadd_intra_csNdCt 300-1500 2.58E+12 0.19 0 11.24 0 0 0 0 0 Aan Vandeputte small GA method +1171 R6_SSS_D doublebond_intra_secNd_HCt radadd_intra_cdsingleH 300-1500 9.23E+13 0.19 0 1.87 0 0 0 0 0 Aan Vandeputte small GA method +1172 R6_SSS_D doublebond_intra_secNd_NdCt radadd_intra_cs2H 300-1500 5.02E+10 0.19 0 0.66 0 0 0 0 0 Aan Vandeputte small GA method +1173 R6_SSS_D doublebond_intra_secNd_NdCt radadd_intra_csHNd 300-1500 3.64E+11 0.19 0 0.64 0 0 0 0 0 Aan Vandeputte small GA method +1174 R6_SSS_D doublebond_intra_secNd_NdCt radadd_intra_csNdNd 300-1500 9.29E+10 0.19 0 0.40 0 0 0 0 0 Aan Vandeputte small GA method +1175 R6_SSS_D doublebond_intra_secNd_NdCt radadd_intra_csHCd 300-1500 4.25E+11 0.19 0 7.40 0 0 0 0 0 Aan Vandeputte small GA method +1176 R6_SSS_D doublebond_intra_secNd_NdCt radadd_intra_csNdCd 300-1500 1.20E+11 0.19 0 8.13 0 0 0 0 0 Aan Vandeputte small GA method +1177 R6_SSS_D doublebond_intra_secNd_NdCt radadd_intra_csHCt 300-1500 2.12E+11 0.19 0 4.30 0 0 0 0 0 Aan Vandeputte small GA method +1178 R6_SSS_D doublebond_intra_secNd_NdCt radadd_intra_csNdCt 300-1500 1.90E+11 0.19 0 5.25 0 0 0 0 0 Aan Vandeputte small GA method +1179 R6_SSS_D doublebond_intra_secNd_NdCt radadd_intra_cdsingleH 300-1500 6.82E+12 0.19 0 -4.12 0 0 0 0 0 Aan Vandeputte small GA method +1180 R4_S_D doublebond_intra_secNd_2H radadd_intra_cs2H 300-1500 2.28E+10 0.19 0 31.91 0 0 0 0 0 Aan Vandeputte small GA method +1181 R4_S_D doublebond_intra_secNd_2H radadd_intra_csHNd 300-1500 1.65E+11 0.19 0 31.89 0 0 0 0 0 Aan Vandeputte small GA method +1182 R4_S_D doublebond_intra_secNd_2H radadd_intra_csNdNd 300-1500 4.22E+10 0.19 0 31.65 0 0 0 0 0 Aan Vandeputte small GA method +1183 R4_S_D doublebond_intra_secNd_2H radadd_intra_csHCd 300-1500 1.93E+11 0.19 0 38.65 0 0 0 0 0 Aan Vandeputte small GA method +1184 R4_S_D doublebond_intra_secNd_2H radadd_intra_csNdCd 300-1500 5.47E+10 0.19 0 39.37 0 0 0 0 0 Aan Vandeputte small GA method +1185 R4_S_D doublebond_intra_secNd_2H radadd_intra_csHCt 300-1500 9.62E+10 0.19 0 35.55 0 0 0 0 0 Aan Vandeputte small GA method +1186 R4_S_D doublebond_intra_secNd_2H radadd_intra_csNdCt 300-1500 8.66E+10 0.19 0 36.50 0 0 0 0 0 Aan Vandeputte small GA method +1187 R4_S_D doublebond_intra_secNd_2H radadd_intra_cdsingleH 300-1500 3.10E+12 0.19 0 27.13 0 0 0 0 0 Aan Vandeputte small GA method +1188 R4_S_D doublebond_intra_secNd_HNd radadd_intra_cs2H 300-1500 1.43E+11 0.19 0 32.23 0 0 0 0 0 Aan Vandeputte small GA method +1189 R4_S_D doublebond_intra_secNd_HNd radadd_intra_csHNd 300-1500 1.03E+12 0.19 0 32.21 0 0 0 0 0 Aan Vandeputte small GA method +1190 R4_S_D doublebond_intra_secNd_HNd radadd_intra_csNdNd 300-1500 2.64E+11 0.19 0 31.98 0 0 0 0 0 Aan Vandeputte small GA method +1191 R4_S_D doublebond_intra_secNd_HNd radadd_intra_csHCd 300-1500 1.21E+12 0.19 0 38.97 0 0 0 0 0 Aan Vandeputte small GA method +1192 R4_S_D doublebond_intra_secNd_HNd radadd_intra_csNdCd 300-1500 3.42E+11 0.19 0 39.70 0 0 0 0 0 Aan Vandeputte small GA method +1193 R4_S_D doublebond_intra_secNd_HNd radadd_intra_csHCt 300-1500 6.02E+11 0.19 0 35.88 0 0 0 0 0 Aan Vandeputte small GA method +1194 R4_S_D doublebond_intra_secNd_HNd radadd_intra_csNdCt 300-1500 5.41E+11 0.19 0 36.83 0 0 0 0 0 Aan Vandeputte small GA method +1195 R4_S_D doublebond_intra_secNd_HNd radadd_intra_cdsingleH 300-1500 1.94E+13 0.19 0 27.45 0 0 0 0 0 Aan Vandeputte small GA method +1196 R4_S_D doublebond_intra_secNd_NdNd radadd_intra_cs2H 300-1500 3.12E+10 0.19 0 34.00 0 0 0 0 0 Aan Vandeputte small GA method +1197 R4_S_D doublebond_intra_secNd_NdNd radadd_intra_csHNd 300-1500 2.26E+11 0.19 0 33.98 0 0 0 0 0 Aan Vandeputte small GA method +1198 R4_S_D doublebond_intra_secNd_NdNd radadd_intra_csNdNd 300-1500 5.77E+10 0.19 0 33.74 0 0 0 0 0 Aan Vandeputte small GA method +1199 R4_S_D doublebond_intra_secNd_NdNd radadd_intra_csHCd 300-1500 2.64E+11 0.19 0 40.74 0 0 0 0 0 Aan Vandeputte small GA method +1200 R4_S_D doublebond_intra_secNd_NdNd radadd_intra_csNdCd 300-1500 7.47E+10 0.19 0 41.47 0 0 0 0 0 Aan Vandeputte small GA method +1201 R4_S_D doublebond_intra_secNd_NdNd radadd_intra_csHCt 300-1500 1.31E+11 0.19 0 37.64 0 0 0 0 0 Aan Vandeputte small GA method +1202 R4_S_D doublebond_intra_secNd_NdNd radadd_intra_csNdCt 300-1500 1.18E+11 0.19 0 38.59 0 0 0 0 0 Aan Vandeputte small GA method +1203 R4_S_D doublebond_intra_secNd_NdNd radadd_intra_cdsingleH 300-1500 4.24E+12 0.19 0 29.22 0 0 0 0 0 Aan Vandeputte small GA method +1204 R4_S_D doublebond_intra_secNd_HCd radadd_intra_cs2H 300-1500 4.06E+13 0.19 0 29.48 0 0 0 0 0 Aan Vandeputte small GA method +1205 R4_S_D doublebond_intra_secNd_HCd radadd_intra_csHNd 300-1500 2.94E+14 0.19 0 29.46 0 0 0 0 0 Aan Vandeputte small GA method +1206 R4_S_D doublebond_intra_secNd_HCd radadd_intra_csNdNd 300-1500 7.50E+13 0.19 0 29.23 0 0 0 0 0 Aan Vandeputte small GA method +1207 R4_S_D doublebond_intra_secNd_HCd radadd_intra_csHCd 300-1500 3.43E+14 0.19 0 36.22 0 0 0 0 0 Aan Vandeputte small GA method +1208 R4_S_D doublebond_intra_secNd_HCd radadd_intra_csNdCd 300-1500 9.72E+13 0.19 0 36.95 0 0 0 0 0 Aan Vandeputte small GA method +1209 R4_S_D doublebond_intra_secNd_HCd radadd_intra_csHCt 300-1500 1.71E+14 0.19 0 33.13 0 0 0 0 0 Aan Vandeputte small GA method +1210 R4_S_D doublebond_intra_secNd_HCd radadd_intra_csNdCt 300-1500 1.54E+14 0.19 0 34.08 0 0 0 0 0 Aan Vandeputte small GA method +1211 R4_S_D doublebond_intra_secNd_HCd radadd_intra_cdsingleH 300-1500 5.51E+15 0.19 0 24.70 0 0 0 0 0 Aan Vandeputte small GA method +1212 R4_S_D doublebond_intra_secNd_NdCd radadd_intra_cs2H 300-1500 3.03E+10 0.19 0 35.52 0 0 0 0 0 Aan Vandeputte small GA method +1213 R4_S_D doublebond_intra_secNd_NdCd radadd_intra_csHNd 300-1500 2.19E+11 0.19 0 35.50 0 0 0 0 0 Aan Vandeputte small GA method +1214 R4_S_D doublebond_intra_secNd_NdCd radadd_intra_csNdNd 300-1500 5.60E+10 0.19 0 35.27 0 0 0 0 0 Aan Vandeputte small GA method +1215 R4_S_D doublebond_intra_secNd_NdCd radadd_intra_csHCd 300-1500 2.56E+11 0.19 0 42.26 0 0 0 0 0 Aan Vandeputte small GA method +1216 R4_S_D doublebond_intra_secNd_NdCd radadd_intra_csNdCd 300-1500 7.25E+10 0.19 0 42.99 0 0 0 0 0 Aan Vandeputte small GA method +1217 R4_S_D doublebond_intra_secNd_NdCd radadd_intra_csHCt 300-1500 1.28E+11 0.19 0 39.17 0 0 0 0 0 Aan Vandeputte small GA method +1218 R4_S_D doublebond_intra_secNd_NdCd radadd_intra_csNdCt 300-1500 1.15E+11 0.19 0 40.11 0 0 0 0 0 Aan Vandeputte small GA method +1219 R4_S_D doublebond_intra_secNd_NdCd radadd_intra_cdsingleH 300-1500 4.11E+12 0.19 0 30.74 0 0 0 0 0 Aan Vandeputte small GA method +1220 R4_S_D doublebond_intra_secNd_HCt radadd_intra_cs2H 300-1500 4.06E+13 0.19 0 29.48 0 0 0 0 0 Aan Vandeputte small GA method +1221 R4_S_D doublebond_intra_secNd_HCt radadd_intra_csHNd 300-1500 2.94E+14 0.19 0 29.46 0 0 0 0 0 Aan Vandeputte small GA method +1222 R4_S_D doublebond_intra_secNd_HCt radadd_intra_csNdNd 300-1500 7.50E+13 0.19 0 29.23 0 0 0 0 0 Aan Vandeputte small GA method +1223 R4_S_D doublebond_intra_secNd_HCt radadd_intra_csHCd 300-1500 3.43E+14 0.19 0 36.22 0 0 0 0 0 Aan Vandeputte small GA method +1224 R4_S_D doublebond_intra_secNd_HCt radadd_intra_csNdCd 300-1500 9.72E+13 0.19 0 36.95 0 0 0 0 0 Aan Vandeputte small GA method +1225 R4_S_D doublebond_intra_secNd_HCt radadd_intra_csHCt 300-1500 1.71E+14 0.19 0 33.13 0 0 0 0 0 Aan Vandeputte small GA method +1226 R4_S_D doublebond_intra_secNd_HCt radadd_intra_csNdCt 300-1500 1.54E+14 0.19 0 34.08 0 0 0 0 0 Aan Vandeputte small GA method +1227 R4_S_D doublebond_intra_secNd_HCt radadd_intra_cdsingleH 300-1500 5.51E+15 0.19 0 24.70 0 0 0 0 0 Aan Vandeputte small GA method +1228 R4_S_D doublebond_intra_secNd_NdCt radadd_intra_cs2H 300-1500 3.00E+12 0.19 0 23.49 0 0 0 0 0 Aan Vandeputte small GA method +1229 R4_S_D doublebond_intra_secNd_NdCt radadd_intra_csHNd 300-1500 2.17E+13 0.19 0 23.47 0 0 0 0 0 Aan Vandeputte small GA method +1230 R4_S_D doublebond_intra_secNd_NdCt radadd_intra_csNdNd 300-1500 5.54E+12 0.19 0 23.24 0 0 0 0 0 Aan Vandeputte small GA method +1231 R4_S_D doublebond_intra_secNd_NdCt radadd_intra_csHCd 300-1500 2.54E+13 0.19 0 30.23 0 0 0 0 0 Aan Vandeputte small GA method +1232 R4_S_D doublebond_intra_secNd_NdCt radadd_intra_csNdCd 300-1500 7.18E+12 0.19 0 30.96 0 0 0 0 0 Aan Vandeputte small GA method +1233 R4_S_D doublebond_intra_secNd_NdCt radadd_intra_csHCt 300-1500 1.26E+13 0.19 0 27.14 0 0 0 0 0 Aan Vandeputte small GA method +1234 R4_S_D doublebond_intra_secNd_NdCt radadd_intra_csNdCt 300-1500 1.14E+13 0.19 0 28.09 0 0 0 0 0 Aan Vandeputte small GA method +1235 R4_S_D doublebond_intra_secNd_NdCt radadd_intra_cdsingleH 300-1500 4.07E+14 0.19 0 18.71 0 0 0 0 0 Aan Vandeputte small GA method +1236 R5_SS_D doublebond_intra_secNd_2H radadd_intra_cs2H 300-1500 6.07E+09 0.19 0 15.82 0 0 0 0 0 Aan Vandeputte small GA method +1237 R5_SS_D doublebond_intra_secNd_2H radadd_intra_csHNd 300-1500 4.40E+10 0.19 0 15.81 0 0 0 0 0 Aan Vandeputte small GA method +1238 R5_SS_D doublebond_intra_secNd_2H radadd_intra_csNdNd 300-1500 1.12E+10 0.19 0 15.57 0 0 0 0 0 Aan Vandeputte small GA method +1239 R5_SS_D doublebond_intra_secNd_2H radadd_intra_csHCd 300-1500 5.14E+10 0.19 0 22.57 0 0 0 0 0 Aan Vandeputte small GA method +1240 R5_SS_D doublebond_intra_secNd_2H radadd_intra_csNdCd 300-1500 1.46E+10 0.19 0 23.29 0 0 0 0 0 Aan Vandeputte small GA method +1241 R5_SS_D doublebond_intra_secNd_2H radadd_intra_csHCt 300-1500 2.56E+10 0.19 0 19.47 0 0 0 0 0 Aan Vandeputte small GA method +1242 R5_SS_D doublebond_intra_secNd_2H radadd_intra_csNdCt 300-1500 2.30E+10 0.19 0 20.42 0 0 0 0 0 Aan Vandeputte small GA method +1243 R5_SS_D doublebond_intra_secNd_2H radadd_intra_cdsingleH 300-1500 8.26E+11 0.19 0 11.04 0 0 0 0 0 Aan Vandeputte small GA method +1244 R5_SS_D doublebond_intra_secNd_HNd radadd_intra_cs2H 300-1500 3.80E+10 0.19 0 16.15 0 0 0 0 0 Aan Vandeputte small GA method +1245 R5_SS_D doublebond_intra_secNd_HNd radadd_intra_csHNd 300-1500 2.75E+11 0.19 0 16.13 0 0 0 0 0 Aan Vandeputte small GA method +1246 R5_SS_D doublebond_intra_secNd_HNd radadd_intra_csNdNd 300-1500 7.03E+10 0.19 0 15.89 0 0 0 0 0 Aan Vandeputte small GA method +1247 R5_SS_D doublebond_intra_secNd_HNd radadd_intra_csHCd 300-1500 3.22E+11 0.19 0 22.89 0 0 0 0 0 Aan Vandeputte small GA method +1248 R5_SS_D doublebond_intra_secNd_HNd radadd_intra_csNdCd 300-1500 9.10E+10 0.19 0 23.62 0 0 0 0 0 Aan Vandeputte small GA method +1249 R5_SS_D doublebond_intra_secNd_HNd radadd_intra_csHCt 300-1500 1.60E+11 0.19 0 19.80 0 0 0 0 0 Aan Vandeputte small GA method +1250 R5_SS_D doublebond_intra_secNd_HNd radadd_intra_csNdCt 300-1500 1.44E+11 0.19 0 20.74 0 0 0 0 0 Aan Vandeputte small GA method +1251 R5_SS_D doublebond_intra_secNd_HNd radadd_intra_cdsingleH 300-1500 5.16E+12 0.19 0 11.37 0 0 0 0 0 Aan Vandeputte small GA method +1252 R5_SS_D doublebond_intra_secNd_NdNd radadd_intra_cs2H 300-1500 8.30E+09 0.19 0 17.91 0 0 0 0 0 Aan Vandeputte small GA method +1253 R5_SS_D doublebond_intra_secNd_NdNd radadd_intra_csHNd 300-1500 6.01E+10 0.19 0 17.90 0 0 0 0 0 Aan Vandeputte small GA method +1254 R5_SS_D doublebond_intra_secNd_NdNd radadd_intra_csNdNd 300-1500 1.54E+10 0.19 0 17.66 0 0 0 0 0 Aan Vandeputte small GA method +1255 R5_SS_D doublebond_intra_secNd_NdNd radadd_intra_csHCd 300-1500 7.03E+10 0.19 0 24.66 0 0 0 0 0 Aan Vandeputte small GA method +1256 R5_SS_D doublebond_intra_secNd_NdNd radadd_intra_csNdCd 300-1500 1.99E+10 0.19 0 25.38 0 0 0 0 0 Aan Vandeputte small GA method +1257 R5_SS_D doublebond_intra_secNd_NdNd radadd_intra_csHCt 300-1500 3.50E+10 0.19 0 21.56 0 0 0 0 0 Aan Vandeputte small GA method +1258 R5_SS_D doublebond_intra_secNd_NdNd radadd_intra_csNdCt 300-1500 3.15E+10 0.19 0 22.51 0 0 0 0 0 Aan Vandeputte small GA method +1259 R5_SS_D doublebond_intra_secNd_NdNd radadd_intra_cdsingleH 300-1500 1.13E+12 0.19 0 13.14 0 0 0 0 0 Aan Vandeputte small GA method +1260 R5_SS_D doublebond_intra_secNd_HCd radadd_intra_cs2H 300-1500 1.08E+13 0.19 0 13.40 0 0 0 0 0 Aan Vandeputte small GA method +1261 R5_SS_D doublebond_intra_secNd_HCd radadd_intra_csHNd 300-1500 7.82E+13 0.19 0 13.38 0 0 0 0 0 Aan Vandeputte small GA method +1262 R5_SS_D doublebond_intra_secNd_HCd radadd_intra_csNdNd 300-1500 2.00E+13 0.19 0 13.14 0 0 0 0 0 Aan Vandeputte small GA method +1263 R5_SS_D doublebond_intra_secNd_HCd radadd_intra_csHCd 300-1500 9.14E+13 0.19 0 20.14 0 0 0 0 0 Aan Vandeputte small GA method +1264 R5_SS_D doublebond_intra_secNd_HCd radadd_intra_csNdCd 300-1500 2.59E+13 0.19 0 20.87 0 0 0 0 0 Aan Vandeputte small GA method +1265 R5_SS_D doublebond_intra_secNd_HCd radadd_intra_csHCt 300-1500 4.55E+13 0.19 0 17.05 0 0 0 0 0 Aan Vandeputte small GA method +1266 R5_SS_D doublebond_intra_secNd_HCd radadd_intra_csNdCt 300-1500 4.10E+13 0.19 0 17.99 0 0 0 0 0 Aan Vandeputte small GA method +1267 R5_SS_D doublebond_intra_secNd_HCd radadd_intra_cdsingleH 300-1500 1.47E+15 0.19 0 8.62 0 0 0 0 0 Aan Vandeputte small GA method +1268 R5_SS_D doublebond_intra_secNd_NdCd radadd_intra_cs2H 300-1500 8.06E+09 0.19 0 19.44 0 0 0 0 0 Aan Vandeputte small GA method +1269 R5_SS_D doublebond_intra_secNd_NdCd radadd_intra_csHNd 300-1500 5.84E+10 0.19 0 19.42 0 0 0 0 0 Aan Vandeputte small GA method +1270 R5_SS_D doublebond_intra_secNd_NdCd radadd_intra_csNdNd 300-1500 1.49E+10 0.19 0 19.18 0 0 0 0 0 Aan Vandeputte small GA method +1271 R5_SS_D doublebond_intra_secNd_NdCd radadd_intra_csHCd 300-1500 6.82E+10 0.19 0 26.18 0 0 0 0 0 Aan Vandeputte small GA method +1272 R5_SS_D doublebond_intra_secNd_NdCd radadd_intra_csNdCd 300-1500 1.93E+10 0.19 0 26.91 0 0 0 0 0 Aan Vandeputte small GA method +1273 R5_SS_D doublebond_intra_secNd_NdCd radadd_intra_csHCt 300-1500 3.40E+10 0.19 0 23.09 0 0 0 0 0 Aan Vandeputte small GA method +1274 R5_SS_D doublebond_intra_secNd_NdCd radadd_intra_csNdCt 300-1500 3.06E+10 0.19 0 24.03 0 0 0 0 0 Aan Vandeputte small GA method +1275 R5_SS_D doublebond_intra_secNd_NdCd radadd_intra_cdsingleH 300-1500 1.10E+12 0.19 0 14.66 0 0 0 0 0 Aan Vandeputte small GA method +1276 R5_SS_D doublebond_intra_secNd_HCt radadd_intra_cs2H 300-1500 1.08E+13 0.19 0 13.40 0 0 0 0 0 Aan Vandeputte small GA method +1277 R5_SS_D doublebond_intra_secNd_HCt radadd_intra_csHNd 300-1500 7.82E+13 0.19 0 13.38 0 0 0 0 0 Aan Vandeputte small GA method +1278 R5_SS_D doublebond_intra_secNd_HCt radadd_intra_csNdNd 300-1500 2.00E+13 0.19 0 13.14 0 0 0 0 0 Aan Vandeputte small GA method +1279 R5_SS_D doublebond_intra_secNd_HCt radadd_intra_csHCd 300-1500 9.14E+13 0.19 0 20.14 0 0 0 0 0 Aan Vandeputte small GA method +1280 R5_SS_D doublebond_intra_secNd_HCt radadd_intra_csNdCd 300-1500 2.59E+13 0.19 0 20.87 0 0 0 0 0 Aan Vandeputte small GA method +1281 R5_SS_D doublebond_intra_secNd_HCt radadd_intra_csHCt 300-1500 4.55E+13 0.19 0 17.05 0 0 0 0 0 Aan Vandeputte small GA method +1282 R5_SS_D doublebond_intra_secNd_HCt radadd_intra_csNdCt 300-1500 4.10E+13 0.19 0 17.99 0 0 0 0 0 Aan Vandeputte small GA method +1283 R5_SS_D doublebond_intra_secNd_HCt radadd_intra_cdsingleH 300-1500 1.47E+15 0.19 0 8.62 0 0 0 0 0 Aan Vandeputte small GA method +1284 R5_SS_D doublebond_intra_secNd_NdCt radadd_intra_cs2H 300-1500 7.98E+11 0.19 0 7.41 0 0 0 0 0 Aan Vandeputte small GA method +1285 R5_SS_D doublebond_intra_secNd_NdCt radadd_intra_csHNd 300-1500 5.78E+12 0.19 0 7.39 0 0 0 0 0 Aan Vandeputte small GA method +1286 R5_SS_D doublebond_intra_secNd_NdCt radadd_intra_csNdNd 300-1500 1.48E+12 0.19 0 7.15 0 0 0 0 0 Aan Vandeputte small GA method +1287 R5_SS_D doublebond_intra_secNd_NdCt radadd_intra_csHCd 300-1500 6.76E+12 0.19 0 14.15 0 0 0 0 0 Aan Vandeputte small GA method +1288 R5_SS_D doublebond_intra_secNd_NdCt radadd_intra_csNdCd 300-1500 1.91E+12 0.19 0 14.88 0 0 0 0 0 Aan Vandeputte small GA method +1289 R5_SS_D doublebond_intra_secNd_NdCt radadd_intra_csHCt 300-1500 3.36E+12 0.19 0 11.06 0 0 0 0 0 Aan Vandeputte small GA method +1290 R5_SS_D doublebond_intra_secNd_NdCt radadd_intra_csNdCt 300-1500 3.03E+12 0.19 0 12.00 0 0 0 0 0 Aan Vandeputte small GA method +1291 R5_SS_D doublebond_intra_secNd_NdCt radadd_intra_cdsingleH 300-1500 1.08E+14 0.19 0 2.63 0 0 0 0 0 Aan Vandeputte small GA method +1292 R6_SMS_D doublebond_intra_secNd_2H radadd_intra_cs2H 300-1500 1.63E+10 0.19 0 23.35 0 0 0 0 0 Aan Vandeputte small GA method +1293 R6_SMS_D doublebond_intra_secNd_2H radadd_intra_csHNd 300-1500 1.18E+11 0.19 0 23.33 0 0 0 0 0 Aan Vandeputte small GA method +1294 R6_SMS_D doublebond_intra_secNd_2H radadd_intra_csNdNd 300-1500 3.02E+10 0.19 0 23.09 0 0 0 0 0 Aan Vandeputte small GA method +1295 R6_SMS_D doublebond_intra_secNd_2H radadd_intra_csHCd 300-1500 1.38E+11 0.19 0 30.09 0 0 0 0 0 Aan Vandeputte small GA method +1296 R6_SMS_D doublebond_intra_secNd_2H radadd_intra_csNdCd 300-1500 3.91E+10 0.19 0 30.82 0 0 0 0 0 Aan Vandeputte small GA method +1297 R6_SMS_D doublebond_intra_secNd_2H radadd_intra_csHCt 300-1500 6.89E+10 0.19 0 27.00 0 0 0 0 0 Aan Vandeputte small GA method +1298 R6_SMS_D doublebond_intra_secNd_2H radadd_intra_csNdCt 300-1500 6.20E+10 0.19 0 27.94 0 0 0 0 0 Aan Vandeputte small GA method +1299 R6_SMS_D doublebond_intra_secNd_2H radadd_intra_cdsingleH 300-1500 2.22E+12 0.19 0 18.57 0 0 0 0 0 Aan Vandeputte small GA method +1300 R6_SMS_D doublebond_intra_secNd_HNd radadd_intra_cs2H 300-1500 1.02E+11 0.19 0 23.68 0 0 0 0 0 Aan Vandeputte small GA method +1301 R6_SMS_D doublebond_intra_secNd_HNd radadd_intra_csHNd 300-1500 7.40E+11 0.19 0 23.66 0 0 0 0 0 Aan Vandeputte small GA method +1302 R6_SMS_D doublebond_intra_secNd_HNd radadd_intra_csNdNd 300-1500 1.89E+11 0.19 0 23.42 0 0 0 0 0 Aan Vandeputte small GA method +1303 R6_SMS_D doublebond_intra_secNd_HNd radadd_intra_csHCd 300-1500 8.65E+11 0.19 0 30.42 0 0 0 0 0 Aan Vandeputte small GA method +1304 R6_SMS_D doublebond_intra_secNd_HNd radadd_intra_csNdCd 300-1500 2.45E+11 0.19 0 31.15 0 0 0 0 0 Aan Vandeputte small GA method +1305 R6_SMS_D doublebond_intra_secNd_HNd radadd_intra_csHCt 300-1500 4.31E+11 0.19 0 27.33 0 0 0 0 0 Aan Vandeputte small GA method +1306 R6_SMS_D doublebond_intra_secNd_HNd radadd_intra_csNdCt 300-1500 3.88E+11 0.19 0 28.27 0 0 0 0 0 Aan Vandeputte small GA method +1307 R6_SMS_D doublebond_intra_secNd_HNd radadd_intra_cdsingleH 300-1500 1.39E+13 0.19 0 18.90 0 0 0 0 0 Aan Vandeputte small GA method +1308 R6_SMS_D doublebond_intra_secNd_NdNd radadd_intra_cs2H 300-1500 2.23E+10 0.19 0 25.44 0 0 0 0 0 Aan Vandeputte small GA method +1309 R6_SMS_D doublebond_intra_secNd_NdNd radadd_intra_csHNd 300-1500 1.62E+11 0.19 0 25.42 0 0 0 0 0 Aan Vandeputte small GA method +1310 R6_SMS_D doublebond_intra_secNd_NdNd radadd_intra_csNdNd 300-1500 4.13E+10 0.19 0 25.18 0 0 0 0 0 Aan Vandeputte small GA method +1311 R6_SMS_D doublebond_intra_secNd_NdNd radadd_intra_csHCd 300-1500 1.89E+11 0.19 0 32.18 0 0 0 0 0 Aan Vandeputte small GA method +1312 R6_SMS_D doublebond_intra_secNd_NdNd radadd_intra_csNdCd 300-1500 5.35E+10 0.19 0 32.91 0 0 0 0 0 Aan Vandeputte small GA method +1313 R6_SMS_D doublebond_intra_secNd_NdNd radadd_intra_csHCt 300-1500 9.41E+10 0.19 0 29.09 0 0 0 0 0 Aan Vandeputte small GA method +1314 R6_SMS_D doublebond_intra_secNd_NdNd radadd_intra_csNdCt 300-1500 8.47E+10 0.19 0 30.03 0 0 0 0 0 Aan Vandeputte small GA method +1315 R6_SMS_D doublebond_intra_secNd_NdNd radadd_intra_cdsingleH 300-1500 3.03E+12 0.19 0 20.66 0 0 0 0 0 Aan Vandeputte small GA method +1316 R6_SMS_D doublebond_intra_secNd_HCd radadd_intra_cs2H 300-1500 2.90E+13 0.19 0 20.93 0 0 0 0 0 Aan Vandeputte small GA method +1317 R6_SMS_D doublebond_intra_secNd_HCd radadd_intra_csHNd 300-1500 2.10E+14 0.19 0 20.91 0 0 0 0 0 Aan Vandeputte small GA method +1318 R6_SMS_D doublebond_intra_secNd_HCd radadd_intra_csNdNd 300-1500 5.37E+13 0.19 0 20.67 0 0 0 0 0 Aan Vandeputte small GA method +1319 R6_SMS_D doublebond_intra_secNd_HCd radadd_intra_csHCd 300-1500 2.46E+14 0.19 0 27.67 0 0 0 0 0 Aan Vandeputte small GA method +1320 R6_SMS_D doublebond_intra_secNd_HCd radadd_intra_csNdCd 300-1500 6.96E+13 0.19 0 28.40 0 0 0 0 0 Aan Vandeputte small GA method +1321 R6_SMS_D doublebond_intra_secNd_HCd radadd_intra_csHCt 300-1500 1.22E+14 0.19 0 24.58 0 0 0 0 0 Aan Vandeputte small GA method +1322 R6_SMS_D doublebond_intra_secNd_HCd radadd_intra_csNdCt 300-1500 1.10E+14 0.19 0 25.52 0 0 0 0 0 Aan Vandeputte small GA method +1323 R6_SMS_D doublebond_intra_secNd_HCd radadd_intra_cdsingleH 300-1500 3.95E+15 0.19 0 16.15 0 0 0 0 0 Aan Vandeputte small GA method +1324 R6_SMS_D doublebond_intra_secNd_NdCd radadd_intra_cs2H 300-1500 2.17E+10 0.19 0 26.97 0 0 0 0 0 Aan Vandeputte small GA method +1325 R6_SMS_D doublebond_intra_secNd_NdCd radadd_intra_csHNd 300-1500 1.57E+11 0.19 0 26.95 0 0 0 0 0 Aan Vandeputte small GA method +1326 R6_SMS_D doublebond_intra_secNd_NdCd radadd_intra_csNdNd 300-1500 4.01E+10 0.19 0 26.71 0 0 0 0 0 Aan Vandeputte small GA method +1327 R6_SMS_D doublebond_intra_secNd_NdCd radadd_intra_csHCd 300-1500 1.83E+11 0.19 0 33.71 0 0 0 0 0 Aan Vandeputte small GA method +1328 R6_SMS_D doublebond_intra_secNd_NdCd radadd_intra_csNdCd 300-1500 5.19E+10 0.19 0 34.44 0 0 0 0 0 Aan Vandeputte small GA method +1329 R6_SMS_D doublebond_intra_secNd_NdCd radadd_intra_csHCt 300-1500 9.13E+10 0.19 0 30.62 0 0 0 0 0 Aan Vandeputte small GA method +1330 R6_SMS_D doublebond_intra_secNd_NdCd radadd_intra_csNdCt 300-1500 8.22E+10 0.19 0 31.56 0 0 0 0 0 Aan Vandeputte small GA method +1331 R6_SMS_D doublebond_intra_secNd_NdCd radadd_intra_cdsingleH 300-1500 2.94E+12 0.19 0 22.19 0 0 0 0 0 Aan Vandeputte small GA method +1332 R6_SMS_D doublebond_intra_secNd_HCt radadd_intra_cs2H 300-1500 2.90E+13 0.19 0 20.93 0 0 0 0 0 Aan Vandeputte small GA method +1333 R6_SMS_D doublebond_intra_secNd_HCt radadd_intra_csHNd 300-1500 2.10E+14 0.19 0 20.91 0 0 0 0 0 Aan Vandeputte small GA method +1334 R6_SMS_D doublebond_intra_secNd_HCt radadd_intra_csNdNd 300-1500 5.37E+13 0.19 0 20.67 0 0 0 0 0 Aan Vandeputte small GA method +1335 R6_SMS_D doublebond_intra_secNd_HCt radadd_intra_csHCd 300-1500 2.46E+14 0.19 0 27.67 0 0 0 0 0 Aan Vandeputte small GA method +1336 R6_SMS_D doublebond_intra_secNd_HCt radadd_intra_csNdCd 300-1500 6.96E+13 0.19 0 28.40 0 0 0 0 0 Aan Vandeputte small GA method +1337 R6_SMS_D doublebond_intra_secNd_HCt radadd_intra_csHCt 300-1500 1.22E+14 0.19 0 24.58 0 0 0 0 0 Aan Vandeputte small GA method +1338 R6_SMS_D doublebond_intra_secNd_HCt radadd_intra_csNdCt 300-1500 1.10E+14 0.19 0 25.52 0 0 0 0 0 Aan Vandeputte small GA method +1339 R6_SMS_D doublebond_intra_secNd_HCt radadd_intra_cdsingleH 300-1500 3.95E+15 0.19 0 16.15 0 0 0 0 0 Aan Vandeputte small GA method +1340 R6_SMS_D doublebond_intra_secNd_NdCt radadd_intra_cs2H 300-1500 2.15E+12 0.19 0 14.94 0 0 0 0 0 Aan Vandeputte small GA method +1341 R6_SMS_D doublebond_intra_secNd_NdCt radadd_intra_csHNd 300-1500 1.55E+13 0.19 0 14.92 0 0 0 0 0 Aan Vandeputte small GA method +1342 R6_SMS_D doublebond_intra_secNd_NdCt radadd_intra_csNdNd 300-1500 3.97E+12 0.19 0 14.68 0 0 0 0 0 Aan Vandeputte small GA method +1343 R6_SMS_D doublebond_intra_secNd_NdCt radadd_intra_csHCd 300-1500 1.82E+13 0.19 0 21.68 0 0 0 0 0 Aan Vandeputte small GA method +1344 R6_SMS_D doublebond_intra_secNd_NdCt radadd_intra_csNdCd 300-1500 5.14E+12 0.19 0 22.41 0 0 0 0 0 Aan Vandeputte small GA method +1345 R6_SMS_D doublebond_intra_secNd_NdCt radadd_intra_csHCt 300-1500 9.05E+12 0.19 0 18.59 0 0 0 0 0 Aan Vandeputte small GA method +1346 R6_SMS_D doublebond_intra_secNd_NdCt radadd_intra_csNdCt 300-1500 8.14E+12 0.19 0 19.53 0 0 0 0 0 Aan Vandeputte small GA method +1347 R6_SMS_D doublebond_intra_secNd_NdCt radadd_intra_cdsingleH 300-1500 2.92E+14 0.19 0 10.16 0 0 0 0 0 Aan Vandeputte small GA method + +// A. G. Vandeputte estimates + +1348 R6_SSS_D doublebond_intra_secDe_2H radadd_intra_cs2H 300-1500 3.99E+08 0.19 0 6.30 0 0 0 0 0 Aan Vandeputte small GA method +1349 R6_SSS_D doublebond_intra_secDe_2H radadd_intra_csHNd 300-1500 2.89E+09 0.19 0 6.28 0 0 0 0 0 Aan Vandeputte small GA method +1350 R6_SSS_D doublebond_intra_secDe_2H radadd_intra_csNdNd 300-1500 7.38E+08 0.19 0 6.04 0 0 0 0 0 Aan Vandeputte small GA method +1351 R6_SSS_D doublebond_intra_secDe_2H radadd_intra_csHCd 300-1500 3.38E+09 0.19 0 13.04 0 0 0 0 0 Aan Vandeputte small GA method +1352 R6_SSS_D doublebond_intra_secDe_2H radadd_intra_csNdCd 300-1500 9.57E+08 0.19 0 13.77 0 0 0 0 0 Aan Vandeputte small GA method +1353 R6_SSS_D doublebond_intra_secDe_2H radadd_intra_csHCt 300-1500 1.68E+09 0.19 0 9.94 0 0 0 0 0 Aan Vandeputte small GA method +1354 R6_SSS_D doublebond_intra_secDe_2H radadd_intra_csNdCt 300-1500 1.51E+09 0.19 0 10.89 0 0 0 0 0 Aan Vandeputte small GA method +1355 R6_SSS_D doublebond_intra_secDe_2H radadd_intra_cdsingleH 300-1500 5.43E+10 0.19 0 1.52 0 0 0 0 0 Aan Vandeputte small GA method +1356 R6_SSS_D doublebond_intra_secDe_HNd radadd_intra_cs2H 300-1500 2.50E+09 0.19 0 6.62 0 0 0 0 0 Aan Vandeputte small GA method +1357 R6_SSS_D doublebond_intra_secDe_HNd radadd_intra_csHNd 300-1500 1.81E+10 0.19 0 6.60 0 0 0 0 0 Aan Vandeputte small GA method +1358 R6_SSS_D doublebond_intra_secDe_HNd radadd_intra_csNdNd 300-1500 4.62E+09 0.19 0 6.37 0 0 0 0 0 Aan Vandeputte small GA method +1359 R6_SSS_D doublebond_intra_secDe_HNd radadd_intra_csHCd 300-1500 2.11E+10 0.19 0 13.36 0 0 0 0 0 Aan Vandeputte small GA method +1360 R6_SSS_D doublebond_intra_secDe_HNd radadd_intra_csNdCd 300-1500 5.99E+09 0.19 0 14.09 0 0 0 0 0 Aan Vandeputte small GA method +1361 R6_SSS_D doublebond_intra_secDe_HNd radadd_intra_csHCt 300-1500 1.05E+10 0.19 0 10.27 0 0 0 0 0 Aan Vandeputte small GA method +1362 R6_SSS_D doublebond_intra_secDe_HNd radadd_intra_csNdCt 300-1500 9.47E+09 0.19 0 11.22 0 0 0 0 0 Aan Vandeputte small GA method +1363 R6_SSS_D doublebond_intra_secDe_HNd radadd_intra_cdsingleH 300-1500 3.39E+11 0.19 0 1.84 0 0 0 0 0 Aan Vandeputte small GA method +1364 R6_SSS_D doublebond_intra_secDe_NdNd radadd_intra_cs2H 300-1500 5.46E+08 0.19 0 8.39 0 0 0 0 0 Aan Vandeputte small GA method +1365 R6_SSS_D doublebond_intra_secDe_NdNd radadd_intra_csHNd 300-1500 3.95E+09 0.19 0 8.37 0 0 0 0 0 Aan Vandeputte small GA method +1366 R6_SSS_D doublebond_intra_secDe_NdNd radadd_intra_csNdNd 300-1500 1.01E+09 0.19 0 8.13 0 0 0 0 0 Aan Vandeputte small GA method +1367 R6_SSS_D doublebond_intra_secDe_NdNd radadd_intra_csHCd 300-1500 4.62E+09 0.19 0 15.13 0 0 0 0 0 Aan Vandeputte small GA method +1368 R6_SSS_D doublebond_intra_secDe_NdNd radadd_intra_csNdCd 300-1500 1.31E+09 0.19 0 15.86 0 0 0 0 0 Aan Vandeputte small GA method +1369 R6_SSS_D doublebond_intra_secDe_NdNd radadd_intra_csHCt 300-1500 2.30E+09 0.19 0 12.04 0 0 0 0 0 Aan Vandeputte small GA method +1370 R6_SSS_D doublebond_intra_secDe_NdNd radadd_intra_csNdCt 300-1500 2.07E+09 0.19 0 12.98 0 0 0 0 0 Aan Vandeputte small GA method +1371 R6_SSS_D doublebond_intra_secDe_NdNd radadd_intra_cdsingleH 300-1500 7.42E+10 0.19 0 3.61 0 0 0 0 0 Aan Vandeputte small GA method +1372 R6_SSS_D doublebond_intra_secDe_HCd radadd_intra_cs2H 300-1500 7.10E+11 0.19 0 3.87 0 0 0 0 0 Aan Vandeputte small GA method +1373 R6_SSS_D doublebond_intra_secDe_HCd radadd_intra_csHNd 300-1500 5.14E+12 0.19 0 3.86 0 0 0 0 0 Aan Vandeputte small GA method +1374 R6_SSS_D doublebond_intra_secDe_HCd radadd_intra_csNdNd 300-1500 1.31E+12 0.19 0 3.62 0 0 0 0 0 Aan Vandeputte small GA method +1375 R6_SSS_D doublebond_intra_secDe_HCd radadd_intra_csHCd 300-1500 6.01E+12 0.19 0 10.62 0 0 0 0 0 Aan Vandeputte small GA method +1376 R6_SSS_D doublebond_intra_secDe_HCd radadd_intra_csNdCd 300-1500 1.70E+12 0.19 0 11.34 0 0 0 0 0 Aan Vandeputte small GA method +1377 R6_SSS_D doublebond_intra_secDe_HCd radadd_intra_csHCt 300-1500 2.99E+12 0.19 0 7.52 0 0 0 0 0 Aan Vandeputte small GA method +1378 R6_SSS_D doublebond_intra_secDe_HCd radadd_intra_csNdCt 300-1500 2.69E+12 0.19 0 8.47 0 0 0 0 0 Aan Vandeputte small GA method +1379 R6_SSS_D doublebond_intra_secDe_HCd radadd_intra_cdsingleH 300-1500 9.65E+13 0.19 0 -0.90 0 0 0 0 0 Aan Vandeputte small GA method +1380 R6_SSS_D doublebond_intra_secDe_NdCd radadd_intra_cs2H 300-1500 5.30E+08 0.19 0 9.91 0 0 0 0 0 Aan Vandeputte small GA method +1381 R6_SSS_D doublebond_intra_secDe_NdCd radadd_intra_csHNd 300-1500 3.84E+09 0.19 0 9.89 0 0 0 0 0 Aan Vandeputte small GA method +1382 R6_SSS_D doublebond_intra_secDe_NdCd radadd_intra_csNdNd 300-1500 9.80E+08 0.19 0 9.66 0 0 0 0 0 Aan Vandeputte small GA method +1383 R6_SSS_D doublebond_intra_secDe_NdCd radadd_intra_csHCd 300-1500 4.48E+09 0.19 0 16.65 0 0 0 0 0 Aan Vandeputte small GA method +1384 R6_SSS_D doublebond_intra_secDe_NdCd radadd_intra_csNdCd 300-1500 1.27E+09 0.19 0 17.38 0 0 0 0 0 Aan Vandeputte small GA method +1385 R6_SSS_D doublebond_intra_secDe_NdCd radadd_intra_csHCt 300-1500 2.23E+09 0.19 0 13.56 0 0 0 0 0 Aan Vandeputte small GA method +1386 R6_SSS_D doublebond_intra_secDe_NdCd radadd_intra_csNdCt 300-1500 2.01E+09 0.19 0 14.51 0 0 0 0 0 Aan Vandeputte small GA method +1387 R6_SSS_D doublebond_intra_secDe_NdCd radadd_intra_cdsingleH 300-1500 7.20E+10 0.19 0 5.13 0 0 0 0 0 Aan Vandeputte small GA method +1388 R6_SSS_D doublebond_intra_secDe_HCt radadd_intra_cs2H 300-1500 7.10E+11 0.19 0 3.87 0 0 0 0 0 Aan Vandeputte small GA method +1389 R6_SSS_D doublebond_intra_secDe_HCt radadd_intra_csHNd 300-1500 5.14E+12 0.19 0 3.86 0 0 0 0 0 Aan Vandeputte small GA method +1390 R6_SSS_D doublebond_intra_secDe_HCt radadd_intra_csNdNd 300-1500 1.31E+12 0.19 0 3.62 0 0 0 0 0 Aan Vandeputte small GA method +1391 R6_SSS_D doublebond_intra_secDe_HCt radadd_intra_csHCd 300-1500 6.01E+12 0.19 0 10.62 0 0 0 0 0 Aan Vandeputte small GA method +1392 R6_SSS_D doublebond_intra_secDe_HCt radadd_intra_csNdCd 300-1500 1.70E+12 0.19 0 11.34 0 0 0 0 0 Aan Vandeputte small GA method +1393 R6_SSS_D doublebond_intra_secDe_HCt radadd_intra_csHCt 300-1500 2.99E+12 0.19 0 7.52 0 0 0 0 0 Aan Vandeputte small GA method +1394 R6_SSS_D doublebond_intra_secDe_HCt radadd_intra_csNdCt 300-1500 2.69E+12 0.19 0 8.47 0 0 0 0 0 Aan Vandeputte small GA method +1395 R6_SSS_D doublebond_intra_secDe_HCt radadd_intra_cdsingleH 300-1500 9.65E+13 0.19 0 -0.91 0 0 0 0 0 Aan Vandeputte small GA method +1396 R6_SSS_D doublebond_intra_secDe_NdCt radadd_intra_cs2H 300-1500 5.25E+10 0.19 0 -2.12 0 0 0 0 0 Aan Vandeputte small GA method +1397 R6_SSS_D doublebond_intra_secDe_NdCt radadd_intra_csHNd 300-1500 3.80E+11 0.19 0 -2.14 0 0 0 0 0 Aan Vandeputte small GA method +1398 R6_SSS_D doublebond_intra_secDe_NdCt radadd_intra_csNdNd 300-1500 9.70E+10 0.19 0 -2.37 0 0 0 0 0 Aan Vandeputte small GA method +1399 R6_SSS_D doublebond_intra_secDe_NdCt radadd_intra_csHCd 300-1500 4.44E+11 0.19 0 4.62 0 0 0 0 0 Aan Vandeputte small GA method +1400 R6_SSS_D doublebond_intra_secDe_NdCt radadd_intra_csNdCd 300-1500 1.26E+11 0.19 0 5.35 0 0 0 0 0 Aan Vandeputte small GA method +1401 R6_SSS_D doublebond_intra_secDe_NdCt radadd_intra_csHCt 300-1500 2.21E+11 0.19 0 1.53 0 0 0 0 0 Aan Vandeputte small GA method +1402 R6_SSS_D doublebond_intra_secDe_NdCt radadd_intra_csNdCt 300-1500 1.99E+11 0.19 0 2.48 0 0 0 0 0 Aan Vandeputte small GA method +1403 R6_SSS_D doublebond_intra_secDe_NdCt radadd_intra_cdsingleH 300-1500 7.13E+12 0.19 0 -6.90 0 0 0 0 0 Aan Vandeputte small GA method +1404 R4_S_D doublebond_intra_secDe_2H radadd_intra_cs2H 300-1500 2.38E+10 0.19 0 29.13 0 0 0 0 0 Aan Vandeputte small GA method +1405 R4_S_D doublebond_intra_secDe_2H radadd_intra_csHNd 300-1500 1.73E+11 0.19 0 29.11 0 0 0 0 0 Aan Vandeputte small GA method +1406 R4_S_D doublebond_intra_secDe_2H radadd_intra_csNdNd 300-1500 4.41E+10 0.19 0 28.88 0 0 0 0 0 Aan Vandeputte small GA method +1407 R4_S_D doublebond_intra_secDe_2H radadd_intra_csHCd 300-1500 2.02E+11 0.19 0 35.87 0 0 0 0 0 Aan Vandeputte small GA method +1408 R4_S_D doublebond_intra_secDe_2H radadd_intra_csNdCd 300-1500 5.71E+10 0.19 0 36.60 0 0 0 0 0 Aan Vandeputte small GA method +1409 R4_S_D doublebond_intra_secDe_2H radadd_intra_csHCt 300-1500 1.00E+11 0.19 0 32.78 0 0 0 0 0 Aan Vandeputte small GA method +1410 R4_S_D doublebond_intra_secDe_2H radadd_intra_csNdCt 300-1500 9.04E+10 0.19 0 33.73 0 0 0 0 0 Aan Vandeputte small GA method +1411 R4_S_D doublebond_intra_secDe_2H radadd_intra_cdsingleH 300-1500 3.24E+12 0.19 0 24.35 0 0 0 0 0 Aan Vandeputte small GA method +1412 R4_S_D doublebond_intra_secDe_HNd radadd_intra_cs2H 300-1500 1.49E+11 0.19 0 29.46 0 0 0 0 0 Aan Vandeputte small GA method +1413 R4_S_D doublebond_intra_secDe_HNd radadd_intra_csHNd 300-1500 1.08E+12 0.19 0 29.44 0 0 0 0 0 Aan Vandeputte small GA method +1414 R4_S_D doublebond_intra_secDe_HNd radadd_intra_csNdNd 300-1500 2.76E+11 0.19 0 29.20 0 0 0 0 0 Aan Vandeputte small GA method +1415 R4_S_D doublebond_intra_secDe_HNd radadd_intra_csHCd 300-1500 1.26E+12 0.19 0 36.20 0 0 0 0 0 Aan Vandeputte small GA method +1416 R4_S_D doublebond_intra_secDe_HNd radadd_intra_csNdCd 300-1500 3.57E+11 0.19 0 36.93 0 0 0 0 0 Aan Vandeputte small GA method +1417 R4_S_D doublebond_intra_secDe_HNd radadd_intra_csHCt 300-1500 6.28E+11 0.19 0 33.11 0 0 0 0 0 Aan Vandeputte small GA method +1418 R4_S_D doublebond_intra_secDe_HNd radadd_intra_csNdCt 300-1500 5.66E+11 0.19 0 34.05 0 0 0 0 0 Aan Vandeputte small GA method +1419 R4_S_D doublebond_intra_secDe_HNd radadd_intra_cdsingleH 300-1500 2.03E+13 0.19 0 24.68 0 0 0 0 0 Aan Vandeputte small GA method +1420 R4_S_D doublebond_intra_secDe_NdNd radadd_intra_cs2H 300-1500 3.26E+10 0.19 0 31.22 0 0 0 0 0 Aan Vandeputte small GA method +1421 R4_S_D doublebond_intra_secDe_NdNd radadd_intra_csHNd 300-1500 2.36E+11 0.19 0 31.21 0 0 0 0 0 Aan Vandeputte small GA method +1422 R4_S_D doublebond_intra_secDe_NdNd radadd_intra_csNdNd 300-1500 6.02E+10 0.19 0 30.97 0 0 0 0 0 Aan Vandeputte small GA method +1423 R4_S_D doublebond_intra_secDe_NdNd radadd_intra_csHCd 300-1500 2.76E+11 0.19 0 37.97 0 0 0 0 0 Aan Vandeputte small GA method +1424 R4_S_D doublebond_intra_secDe_NdNd radadd_intra_csNdCd 300-1500 7.81E+10 0.19 0 38.69 0 0 0 0 0 Aan Vandeputte small GA method +1425 R4_S_D doublebond_intra_secDe_NdNd radadd_intra_csHCt 300-1500 1.37E+11 0.19 0 34.87 0 0 0 0 0 Aan Vandeputte small GA method +1426 R4_S_D doublebond_intra_secDe_NdNd radadd_intra_csNdCt 300-1500 1.24E+11 0.19 0 35.82 0 0 0 0 0 Aan Vandeputte small GA method +1427 R4_S_D doublebond_intra_secDe_NdNd radadd_intra_cdsingleH 300-1500 4.43E+12 0.19 0 26.44 0 0 0 0 0 Aan Vandeputte small GA method +1428 R4_S_D doublebond_intra_secDe_HCd radadd_intra_cs2H 300-1500 4.24E+13 0.19 0 26.71 0 0 0 0 0 Aan Vandeputte small GA method +1429 R4_S_D doublebond_intra_secDe_HCd radadd_intra_csHNd 300-1500 3.07E+14 0.19 0 26.69 0 0 0 0 0 Aan Vandeputte small GA method +1430 R4_S_D doublebond_intra_secDe_HCd radadd_intra_csNdNd 300-1500 7.84E+13 0.19 0 26.45 0 0 0 0 0 Aan Vandeputte small GA method +1431 R4_S_D doublebond_intra_secDe_HCd radadd_intra_csHCd 300-1500 3.59E+14 0.19 0 33.45 0 0 0 0 0 Aan Vandeputte small GA method +1432 R4_S_D doublebond_intra_secDe_HCd radadd_intra_csNdCd 300-1500 1.02E+14 0.19 0 34.18 0 0 0 0 0 Aan Vandeputte small GA method +1433 R4_S_D doublebond_intra_secDe_HCd radadd_intra_csHCt 300-1500 1.79E+14 0.19 0 30.36 0 0 0 0 0 Aan Vandeputte small GA method +1434 R4_S_D doublebond_intra_secDe_HCd radadd_intra_csNdCt 300-1500 1.61E+14 0.19 0 31.30 0 0 0 0 0 Aan Vandeputte small GA method +1435 R4_S_D doublebond_intra_secDe_HCd radadd_intra_cdsingleH 300-1500 5.76E+15 0.19 0 21.93 0 0 0 0 0 Aan Vandeputte small GA method +1436 R4_S_D doublebond_intra_secDe_NdCd radadd_intra_cs2H 300-1500 3.16E+10 0.19 0 32.75 0 0 0 0 0 Aan Vandeputte small GA method +1437 R4_S_D doublebond_intra_secDe_NdCd radadd_intra_csHNd 300-1500 2.29E+11 0.19 0 32.73 0 0 0 0 0 Aan Vandeputte small GA method +1438 R4_S_D doublebond_intra_secDe_NdCd radadd_intra_csNdNd 300-1500 5.85E+10 0.19 0 32.49 0 0 0 0 0 Aan Vandeputte small GA method +1439 R4_S_D doublebond_intra_secDe_NdCd radadd_intra_csHCd 300-1500 2.68E+11 0.19 0 39.49 0 0 0 0 0 Aan Vandeputte small GA method +1440 R4_S_D doublebond_intra_secDe_NdCd radadd_intra_csNdCd 300-1500 7.58E+10 0.19 0 40.22 0 0 0 0 0 Aan Vandeputte small GA method +1441 R4_S_D doublebond_intra_secDe_NdCd radadd_intra_csHCt 300-1500 1.33E+11 0.19 0 36.40 0 0 0 0 0 Aan Vandeputte small GA method +1442 R4_S_D doublebond_intra_secDe_NdCd radadd_intra_csNdCt 300-1500 1.20E+11 0.19 0 37.34 0 0 0 0 0 Aan Vandeputte small GA method +1443 R4_S_D doublebond_intra_secDe_NdCd radadd_intra_cdsingleH 300-1500 4.30E+12 0.19 0 27.97 0 0 0 0 0 Aan Vandeputte small GA method +1444 R4_S_D doublebond_intra_secDe_HCt radadd_intra_cs2H 300-1500 4.24E+13 0.19 0 26.71 0 0 0 0 0 Aan Vandeputte small GA method +1445 R4_S_D doublebond_intra_secDe_HCt radadd_intra_csHNd 300-1500 3.07E+14 0.19 0 26.69 0 0 0 0 0 Aan Vandeputte small GA method +1446 R4_S_D doublebond_intra_secDe_HCt radadd_intra_csNdNd 300-1500 7.84E+13 0.19 0 26.45 0 0 0 0 0 Aan Vandeputte small GA method +1447 R4_S_D doublebond_intra_secDe_HCt radadd_intra_csHCd 300-1500 3.59E+14 0.19 0 33.45 0 0 0 0 0 Aan Vandeputte small GA method +1448 R4_S_D doublebond_intra_secDe_HCt radadd_intra_csNdCd 300-1500 1.02E+14 0.19 0 34.18 0 0 0 0 0 Aan Vandeputte small GA method +1449 R4_S_D doublebond_intra_secDe_HCt radadd_intra_csHCt 300-1500 1.79E+14 0.19 0 30.36 0 0 0 0 0 Aan Vandeputte small GA method +1450 R4_S_D doublebond_intra_secDe_HCt radadd_intra_csNdCt 300-1500 1.61E+14 0.19 0 31.30 0 0 0 0 0 Aan Vandeputte small GA method +1451 R4_S_D doublebond_intra_secDe_HCt radadd_intra_cdsingleH 300-1500 5.76E+15 0.19 0 21.93 0 0 0 0 0 Aan Vandeputte small GA method +1452 R4_S_D doublebond_intra_secDe_NdCt radadd_intra_cs2H 300-1500 3.13E+12 0.19 0 20.72 0 0 0 0 0 Aan Vandeputte small GA method +1453 R4_S_D doublebond_intra_secDe_NdCt radadd_intra_csHNd 300-1500 2.27E+13 0.19 0 20.70 0 0 0 0 0 Aan Vandeputte small GA method +1454 R4_S_D doublebond_intra_secDe_NdCt radadd_intra_csNdNd 300-1500 5.79E+12 0.19 0 20.46 0 0 0 0 0 Aan Vandeputte small GA method +1455 R4_S_D doublebond_intra_secDe_NdCt radadd_intra_csHCd 300-1500 2.65E+13 0.19 0 27.46 0 0 0 0 0 Aan Vandeputte small GA method +1456 R4_S_D doublebond_intra_secDe_NdCt radadd_intra_csNdCd 300-1500 7.51E+12 0.19 0 28.19 0 0 0 0 0 Aan Vandeputte small GA method +1457 R4_S_D doublebond_intra_secDe_NdCt radadd_intra_csHCt 300-1500 1.32E+13 0.19 0 24.37 0 0 0 0 0 Aan Vandeputte small GA method +1458 R4_S_D doublebond_intra_secDe_NdCt radadd_intra_csNdCt 300-1500 1.19E+13 0.19 0 25.31 0 0 0 0 0 Aan Vandeputte small GA method +1459 R4_S_D doublebond_intra_secDe_NdCt radadd_intra_cdsingleH 300-1500 4.26E+14 0.19 0 15.94 0 0 0 0 0 Aan Vandeputte small GA method +1460 R5_SS_D doublebond_intra_secDe_2H radadd_intra_cs2H 300-1500 6.35E+09 0.19 0 13.05 0 0 0 0 0 Aan Vandeputte small GA method +1461 R5_SS_D doublebond_intra_secDe_2H radadd_intra_csHNd 300-1500 4.60E+10 0.19 0 13.03 0 0 0 0 0 Aan Vandeputte small GA method +1462 R5_SS_D doublebond_intra_secDe_2H radadd_intra_csNdNd 300-1500 1.17E+10 0.19 0 12.79 0 0 0 0 0 Aan Vandeputte small GA method +1463 R5_SS_D doublebond_intra_secDe_2H radadd_intra_csHCd 300-1500 5.37E+10 0.19 0 19.79 0 0 0 0 0 Aan Vandeputte small GA method +1464 R5_SS_D doublebond_intra_secDe_2H radadd_intra_csNdCd 300-1500 1.52E+10 0.19 0 20.52 0 0 0 0 0 Aan Vandeputte small GA method +1465 R5_SS_D doublebond_intra_secDe_2H radadd_intra_csHCt 300-1500 2.67E+10 0.19 0 16.70 0 0 0 0 0 Aan Vandeputte small GA method +1466 R5_SS_D doublebond_intra_secDe_2H radadd_intra_csNdCt 300-1500 2.41E+10 0.19 0 17.64 0 0 0 0 0 Aan Vandeputte small GA method +1467 R5_SS_D doublebond_intra_secDe_2H radadd_intra_cdsingleH 300-1500 8.62E+11 0.19 0 8.27 0 0 0 0 0 Aan Vandeputte small GA method +1468 R5_SS_D doublebond_intra_secDe_HNd radadd_intra_cs2H 300-1500 3.97E+10 0.19 0 13.38 0 0 0 0 0 Aan Vandeputte small GA method +1469 R5_SS_D doublebond_intra_secDe_HNd radadd_intra_csHNd 300-1500 2.87E+11 0.19 0 13.36 0 0 0 0 0 Aan Vandeputte small GA method +1470 R5_SS_D doublebond_intra_secDe_HNd radadd_intra_csNdNd 300-1500 7.34E+10 0.19 0 13.12 0 0 0 0 0 Aan Vandeputte small GA method +1471 R5_SS_D doublebond_intra_secDe_HNd radadd_intra_csHCd 300-1500 3.36E+11 0.19 0 20.12 0 0 0 0 0 Aan Vandeputte small GA method +1472 R5_SS_D doublebond_intra_secDe_HNd radadd_intra_csNdCd 300-1500 9.51E+10 0.19 0 20.85 0 0 0 0 0 Aan Vandeputte small GA method +1473 R5_SS_D doublebond_intra_secDe_HNd radadd_intra_csHCt 300-1500 1.67E+11 0.19 0 17.03 0 0 0 0 0 Aan Vandeputte small GA method +1474 R5_SS_D doublebond_intra_secDe_HNd radadd_intra_csNdCt 300-1500 1.51E+11 0.19 0 17.97 0 0 0 0 0 Aan Vandeputte small GA method +1475 R5_SS_D doublebond_intra_secDe_HNd radadd_intra_cdsingleH 300-1500 5.39E+12 0.19 0 8.60 0 0 0 0 0 Aan Vandeputte small GA method +1476 R5_SS_D doublebond_intra_secDe_NdNd radadd_intra_cs2H 300-1500 8.67E+09 0.19 0 15.14 0 0 0 0 0 Aan Vandeputte small GA method +1477 R5_SS_D doublebond_intra_secDe_NdNd radadd_intra_csHNd 300-1500 6.28E+10 0.19 0 15.12 0 0 0 0 0 Aan Vandeputte small GA method +1478 R5_SS_D doublebond_intra_secDe_NdNd radadd_intra_csNdNd 300-1500 1.60E+10 0.19 0 14.88 0 0 0 0 0 Aan Vandeputte small GA method +1479 R5_SS_D doublebond_intra_secDe_NdNd radadd_intra_csHCd 300-1500 7.34E+10 0.19 0 21.88 0 0 0 0 0 Aan Vandeputte small GA method +1480 R5_SS_D doublebond_intra_secDe_NdNd radadd_intra_csNdCd 300-1500 2.08E+10 0.19 0 22.61 0 0 0 0 0 Aan Vandeputte small GA method +1481 R5_SS_D doublebond_intra_secDe_NdNd radadd_intra_csHCt 300-1500 3.66E+10 0.19 0 18.79 0 0 0 0 0 Aan Vandeputte small GA method +1482 R5_SS_D doublebond_intra_secDe_NdNd radadd_intra_csNdCt 300-1500 3.29E+10 0.19 0 19.73 0 0 0 0 0 Aan Vandeputte small GA method +1483 R5_SS_D doublebond_intra_secDe_NdNd radadd_intra_cdsingleH 300-1500 1.18E+12 0.19 0 10.36 0 0 0 0 0 Aan Vandeputte small GA method +1484 R5_SS_D doublebond_intra_secDe_HCd radadd_intra_cs2H 300-1500 1.13E+13 0.19 0 10.63 0 0 0 0 0 Aan Vandeputte small GA method +1485 R5_SS_D doublebond_intra_secDe_HCd radadd_intra_csHNd 300-1500 8.17E+13 0.19 0 10.61 0 0 0 0 0 Aan Vandeputte small GA method +1486 R5_SS_D doublebond_intra_secDe_HCd radadd_intra_csNdNd 300-1500 2.09E+13 0.19 0 10.37 0 0 0 0 0 Aan Vandeputte small GA method +1487 R5_SS_D doublebond_intra_secDe_HCd radadd_intra_csHCd 300-1500 9.55E+13 0.19 0 17.37 0 0 0 0 0 Aan Vandeputte small GA method +1488 R5_SS_D doublebond_intra_secDe_HCd radadd_intra_csNdCd 300-1500 2.70E+13 0.19 0 18.10 0 0 0 0 0 Aan Vandeputte small GA method +1489 R5_SS_D doublebond_intra_secDe_HCd radadd_intra_csHCt 300-1500 4.76E+13 0.19 0 14.28 0 0 0 0 0 Aan Vandeputte small GA method +1490 R5_SS_D doublebond_intra_secDe_HCd radadd_intra_csNdCt 300-1500 4.28E+13 0.19 0 15.22 0 0 0 0 0 Aan Vandeputte small GA method +1491 R5_SS_D doublebond_intra_secDe_HCd radadd_intra_cdsingleH 300-1500 1.53E+15 0.19 0 5.85 0 0 0 0 0 Aan Vandeputte small GA method +1492 R5_SS_D doublebond_intra_secDe_NdCd radadd_intra_cs2H 300-1500 8.42E+09 0.19 0 16.67 0 0 0 0 0 Aan Vandeputte small GA method +1493 R5_SS_D doublebond_intra_secDe_NdCd radadd_intra_csHNd 300-1500 6.10E+10 0.19 0 16.65 0 0 0 0 0 Aan Vandeputte small GA method +1494 R5_SS_D doublebond_intra_secDe_NdCd radadd_intra_csNdNd 300-1500 1.56E+10 0.19 0 16.41 0 0 0 0 0 Aan Vandeputte small GA method +1495 R5_SS_D doublebond_intra_secDe_NdCd radadd_intra_csHCd 300-1500 7.13E+10 0.19 0 23.41 0 0 0 0 0 Aan Vandeputte small GA method +1496 R5_SS_D doublebond_intra_secDe_NdCd radadd_intra_csNdCd 300-1500 2.02E+10 0.19 0 24.14 0 0 0 0 0 Aan Vandeputte small GA method +1497 R5_SS_D doublebond_intra_secDe_NdCd radadd_intra_csHCt 300-1500 3.55E+10 0.19 0 20.32 0 0 0 0 0 Aan Vandeputte small GA method +1498 R5_SS_D doublebond_intra_secDe_NdCd radadd_intra_csNdCt 300-1500 3.19E+10 0.19 0 21.26 0 0 0 0 0 Aan Vandeputte small GA method +1499 R5_SS_D doublebond_intra_secDe_NdCd radadd_intra_cdsingleH 300-1500 1.14E+12 0.19 0 11.89 0 0 0 0 0 Aan Vandeputte small GA method +1500 R5_SS_D doublebond_intra_secDe_HCt radadd_intra_cs2H 300-1500 1.13E+13 0.19 0 10.63 0 0 0 0 0 Aan Vandeputte small GA method +1501 R5_SS_D doublebond_intra_secDe_HCt radadd_intra_csHNd 300-1500 8.17E+13 0.19 0 10.61 0 0 0 0 0 Aan Vandeputte small GA method +1502 R5_SS_D doublebond_intra_secDe_HCt radadd_intra_csNdNd 300-1500 2.09E+13 0.19 0 10.37 0 0 0 0 0 Aan Vandeputte small GA method +1503 R5_SS_D doublebond_intra_secDe_HCt radadd_intra_csHCd 300-1500 9.55E+13 0.19 0 17.37 0 0 0 0 0 Aan Vandeputte small GA method +1504 R5_SS_D doublebond_intra_secDe_HCt radadd_intra_csNdCd 300-1500 2.70E+13 0.19 0 18.10 0 0 0 0 0 Aan Vandeputte small GA method +1505 R5_SS_D doublebond_intra_secDe_HCt radadd_intra_csHCt 300-1500 4.76E+13 0.19 0 14.28 0 0 0 0 0 Aan Vandeputte small GA method +1506 R5_SS_D doublebond_intra_secDe_HCt radadd_intra_csNdCt 300-1500 4.28E+13 0.19 0 15.22 0 0 0 0 0 Aan Vandeputte small GA method +1507 R5_SS_D doublebond_intra_secDe_HCt radadd_intra_cdsingleH 300-1500 1.53E+15 0.19 0 5.85 0 0 0 0 0 Aan Vandeputte small GA method +1508 R5_SS_D doublebond_intra_secDe_NdCt radadd_intra_cs2H 300-1500 8.34E+11 0.19 0 4.64 0 0 0 0 0 Aan Vandeputte small GA method +1509 R5_SS_D doublebond_intra_secDe_NdCt radadd_intra_csHNd 300-1500 6.04E+12 0.19 0 4.62 0 0 0 0 0 Aan Vandeputte small GA method +1510 R5_SS_D doublebond_intra_secDe_NdCt radadd_intra_csNdNd 300-1500 1.54E+12 0.19 0 4.38 0 0 0 0 0 Aan Vandeputte small GA method +1511 R5_SS_D doublebond_intra_secDe_NdCt radadd_intra_csHCd 300-1500 7.06E+12 0.19 0 11.38 0 0 0 0 0 Aan Vandeputte small GA method +1512 R5_SS_D doublebond_intra_secDe_NdCt radadd_intra_csNdCd 300-1500 2.00E+12 0.19 0 12.11 0 0 0 0 0 Aan Vandeputte small GA method +1513 R5_SS_D doublebond_intra_secDe_NdCt radadd_intra_csHCt 300-1500 3.51E+12 0.19 0 8.29 0 0 0 0 0 Aan Vandeputte small GA method +1514 R5_SS_D doublebond_intra_secDe_NdCt radadd_intra_csNdCt 300-1500 3.16E+12 0.19 0 9.23 0 0 0 0 0 Aan Vandeputte small GA method +1515 R5_SS_D doublebond_intra_secDe_NdCt radadd_intra_cdsingleH 300-1500 1.13E+14 0.19 0 -0.14 0 0 0 0 0 Aan Vandeputte small GA method +1516 R6_SMS_D doublebond_intra_secDe_2H radadd_intra_cs2H 300-1500 1.71E+10 0.19 0 20.58 0 0 0 0 0 Aan Vandeputte small GA method +1517 R6_SMS_D doublebond_intra_secDe_2H radadd_intra_csHNd 300-1500 1.24E+11 0.19 0 20.56 0 0 0 0 0 Aan Vandeputte small GA method +1518 R6_SMS_D doublebond_intra_secDe_2H radadd_intra_csNdNd 300-1500 3.16E+10 0.19 0 20.32 0 0 0 0 0 Aan Vandeputte small GA method +1519 R6_SMS_D doublebond_intra_secDe_2H radadd_intra_csHCd 300-1500 1.44E+11 0.19 0 27.32 0 0 0 0 0 Aan Vandeputte small GA method +1520 R6_SMS_D doublebond_intra_secDe_2H radadd_intra_csNdCd 300-1500 4.09E+10 0.19 0 28.05 0 0 0 0 0 Aan Vandeputte small GA method +1521 R6_SMS_D doublebond_intra_secDe_2H radadd_intra_csHCt 300-1500 7.19E+10 0.19 0 24.23 0 0 0 0 0 Aan Vandeputte small GA method +1522 R6_SMS_D doublebond_intra_secDe_2H radadd_intra_csNdCt 300-1500 6.47E+10 0.19 0 25.17 0 0 0 0 0 Aan Vandeputte small GA method +1523 R6_SMS_D doublebond_intra_secDe_2H radadd_intra_cdsingleH 300-1500 2.32E+12 0.19 0 15.80 0 0 0 0 0 Aan Vandeputte small GA method +1524 R6_SMS_D doublebond_intra_secDe_HNd radadd_intra_cs2H 300-1500 1.07E+11 0.19 0 20.91 0 0 0 0 0 Aan Vandeputte small GA method +1525 R6_SMS_D doublebond_intra_secDe_HNd radadd_intra_csHNd 300-1500 7.73E+11 0.19 0 20.89 0 0 0 0 0 Aan Vandeputte small GA method +1526 R6_SMS_D doublebond_intra_secDe_HNd radadd_intra_csNdNd 300-1500 1.97E+11 0.19 0 20.65 0 0 0 0 0 Aan Vandeputte small GA method +1527 R6_SMS_D doublebond_intra_secDe_HNd radadd_intra_csHCd 300-1500 9.04E+11 0.19 0 27.65 0 0 0 0 0 Aan Vandeputte small GA method +1528 R6_SMS_D doublebond_intra_secDe_HNd radadd_intra_csNdCd 300-1500 2.56E+11 0.19 0 28.38 0 0 0 0 0 Aan Vandeputte small GA method +1529 R6_SMS_D doublebond_intra_secDe_HNd radadd_intra_csHCt 300-1500 4.50E+11 0.19 0 24.55 0 0 0 0 0 Aan Vandeputte small GA method +1530 R6_SMS_D doublebond_intra_secDe_HNd radadd_intra_csNdCt 300-1500 4.05E+11 0.19 0 25.50 0 0 0 0 0 Aan Vandeputte small GA method +1531 R6_SMS_D doublebond_intra_secDe_HNd radadd_intra_cdsingleH 300-1500 1.45E+13 0.19 0 16.13 0 0 0 0 0 Aan Vandeputte small GA method +1532 R6_SMS_D doublebond_intra_secDe_NdNd radadd_intra_cs2H 300-1500 2.33E+10 0.19 0 22.67 0 0 0 0 0 Aan Vandeputte small GA method +1533 R6_SMS_D doublebond_intra_secDe_NdNd radadd_intra_csHNd 300-1500 1.69E+11 0.19 0 22.65 0 0 0 0 0 Aan Vandeputte small GA method +1534 R6_SMS_D doublebond_intra_secDe_NdNd radadd_intra_csNdNd 300-1500 4.31E+10 0.19 0 22.41 0 0 0 0 0 Aan Vandeputte small GA method +1535 R6_SMS_D doublebond_intra_secDe_NdNd radadd_intra_csHCd 300-1500 1.97E+11 0.19 0 29.41 0 0 0 0 0 Aan Vandeputte small GA method +1536 R6_SMS_D doublebond_intra_secDe_NdNd radadd_intra_csNdCd 300-1500 5.59E+10 0.19 0 30.14 0 0 0 0 0 Aan Vandeputte small GA method +1537 R6_SMS_D doublebond_intra_secDe_NdNd radadd_intra_csHCt 300-1500 9.83E+10 0.19 0 26.32 0 0 0 0 0 Aan Vandeputte small GA method +1538 R6_SMS_D doublebond_intra_secDe_NdNd radadd_intra_csNdCt 300-1500 8.85E+10 0.19 0 27.26 0 0 0 0 0 Aan Vandeputte small GA method +1539 R6_SMS_D doublebond_intra_secDe_NdNd radadd_intra_cdsingleH 300-1500 3.17E+12 0.19 0 17.89 0 0 0 0 0 Aan Vandeputte small GA method +1540 R6_SMS_D doublebond_intra_secDe_HCd radadd_intra_cs2H 300-1500 3.03E+13 0.19 0 18.16 0 0 0 0 0 Aan Vandeputte small GA method +1541 R6_SMS_D doublebond_intra_secDe_HCd radadd_intra_csHNd 300-1500 2.20E+14 0.19 0 18.14 0 0 0 0 0 Aan Vandeputte small GA method +1542 R6_SMS_D doublebond_intra_secDe_HCd radadd_intra_csNdNd 300-1500 5.61E+13 0.19 0 17.90 0 0 0 0 0 Aan Vandeputte small GA method +1543 R6_SMS_D doublebond_intra_secDe_HCd radadd_intra_csHCd 300-1500 2.57E+14 0.19 0 24.90 0 0 0 0 0 Aan Vandeputte small GA method +1544 R6_SMS_D doublebond_intra_secDe_HCd radadd_intra_csNdCd 300-1500 7.27E+13 0.19 0 25.63 0 0 0 0 0 Aan Vandeputte small GA method +1545 R6_SMS_D doublebond_intra_secDe_HCd radadd_intra_csHCt 300-1500 1.28E+14 0.19 0 21.80 0 0 0 0 0 Aan Vandeputte small GA method +1546 R6_SMS_D doublebond_intra_secDe_HCd radadd_intra_csNdCt 300-1500 1.15E+14 0.19 0 22.75 0 0 0 0 0 Aan Vandeputte small GA method +1547 R6_SMS_D doublebond_intra_secDe_HCd radadd_intra_cdsingleH 300-1500 4.12E+15 0.19 0 13.38 0 0 0 0 0 Aan Vandeputte small GA method +1548 R6_SMS_D doublebond_intra_secDe_NdCd radadd_intra_cs2H 300-1500 2.26E+10 0.19 0 24.20 0 0 0 0 0 Aan Vandeputte small GA method +1549 R6_SMS_D doublebond_intra_secDe_NdCd radadd_intra_csHNd 300-1500 1.64E+11 0.19 0 24.18 0 0 0 0 0 Aan Vandeputte small GA method +1550 R6_SMS_D doublebond_intra_secDe_NdCd radadd_intra_csNdNd 300-1500 4.19E+10 0.19 0 23.94 0 0 0 0 0 Aan Vandeputte small GA method +1551 R6_SMS_D doublebond_intra_secDe_NdCd radadd_intra_csHCd 300-1500 1.92E+11 0.19 0 30.94 0 0 0 0 0 Aan Vandeputte small GA method +1552 R6_SMS_D doublebond_intra_secDe_NdCd radadd_intra_csNdCd 300-1500 5.43E+10 0.19 0 31.66 0 0 0 0 0 Aan Vandeputte small GA method +1553 R6_SMS_D doublebond_intra_secDe_NdCd radadd_intra_csHCt 300-1500 9.54E+10 0.19 0 27.84 0 0 0 0 0 Aan Vandeputte small GA method +1554 R6_SMS_D doublebond_intra_secDe_NdCd radadd_intra_csNdCt 300-1500 8.59E+10 0.19 0 28.79 0 0 0 0 0 Aan Vandeputte small GA method +1555 R6_SMS_D doublebond_intra_secDe_NdCd radadd_intra_cdsingleH 300-1500 3.08E+12 0.19 0 19.42 0 0 0 0 0 Aan Vandeputte small GA method +1556 R6_SMS_D doublebond_intra_secDe_HCt radadd_intra_cs2H 300-1500 3.03E+13 0.19 0 18.16 0 0 0 0 0 Aan Vandeputte small GA method +1557 R6_SMS_D doublebond_intra_secDe_HCt radadd_intra_csHNd 300-1500 2.20E+14 0.19 0 18.14 0 0 0 0 0 Aan Vandeputte small GA method +1558 R6_SMS_D doublebond_intra_secDe_HCt radadd_intra_csNdNd 300-1500 5.61E+13 0.19 0 17.90 0 0 0 0 0 Aan Vandeputte small GA method +1559 R6_SMS_D doublebond_intra_secDe_HCt radadd_intra_csHCd 300-1500 2.57E+14 0.19 0 24.90 0 0 0 0 0 Aan Vandeputte small GA method +1560 R6_SMS_D doublebond_intra_secDe_HCt radadd_intra_csNdCd 300-1500 7.27E+13 0.19 0 25.63 0 0 0 0 0 Aan Vandeputte small GA method +1561 R6_SMS_D doublebond_intra_secDe_HCt radadd_intra_csHCt 300-1500 1.28E+14 0.19 0 21.80 0 0 0 0 0 Aan Vandeputte small GA method +1562 R6_SMS_D doublebond_intra_secDe_HCt radadd_intra_csNdCt 300-1500 1.15E+14 0.19 0 22.75 0 0 0 0 0 Aan Vandeputte small GA method +1563 R6_SMS_D doublebond_intra_secDe_HCt radadd_intra_cdsingleH 300-1500 4.12E+15 0.19 0 13.38 0 0 0 0 0 Aan Vandeputte small GA method +1564 R6_SMS_D doublebond_intra_secDe_NdCt radadd_intra_cs2H 300-1500 2.24E+12 0.19 0 12.17 0 0 0 0 0 Aan Vandeputte small GA method +1565 R6_SMS_D doublebond_intra_secDe_NdCt radadd_intra_csHNd 300-1500 1.62E+13 0.19 0 12.15 0 0 0 0 0 Aan Vandeputte small GA method +1566 R6_SMS_D doublebond_intra_secDe_NdCt radadd_intra_csNdNd 300-1500 4.15E+12 0.19 0 11.91 0 0 0 0 0 Aan Vandeputte small GA method +1567 R6_SMS_D doublebond_intra_secDe_NdCt radadd_intra_csHCd 300-1500 1.90E+13 0.19 0 18.91 0 0 0 0 0 Aan Vandeputte small GA method +1568 R6_SMS_D doublebond_intra_secDe_NdCt radadd_intra_csNdCd 300-1500 5.37E+12 0.19 0 19.64 0 0 0 0 0 Aan Vandeputte small GA method +1569 R6_SMS_D doublebond_intra_secDe_NdCt radadd_intra_csHCt 300-1500 9.45E+12 0.19 0 15.81 0 0 0 0 0 Aan Vandeputte small GA method +1570 R6_SMS_D doublebond_intra_secDe_NdCt radadd_intra_csNdCt 300-1500 8.51E+12 0.19 0 16.76 0 0 0 0 0 Aan Vandeputte small GA method +1571 R6_SMS_D doublebond_intra_secDe_NdCt radadd_intra_cdsingleH 300-1500 3.05E+14 0.19 0 7.39 0 0 0 0 0 Aan Vandeputte small GA method + +//Added AG Vandeputte, rate rules for R7 to R9 still missing, taken from R6_SMS +1572 R9_SDSSSD doublebond_intra_pri_2H radadd_intra_cs2H 300-1500 1.71E+10 0.19 0 20.58 0 0 0 0 0 Aan Vandeputte small GA method + + + + diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/reactionAdjList.txt index 982d24bcc3..128d71e76b 100644 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/reactionAdjList.txt @@ -1,11 +1,22 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Nov. 18, 2002 // +// // +////////////////////////////////////////////////////// + + +// f29 intra Radical addition to form endocyclic radical + Rn -> RnCyclic forward -reverse: Intra_R_Add_Endocyclic_reverse +reverse(f30): Ring_Open_Endo_Cycli_Radical Actions 1 -(1) CHANGE_BOND {*2,-1,*3} -(2) FORM_BOND {*1,S,*3} -(3) GAIN_RADICAL {*2,1} -(4) LOSE_RADICAL {*1,1} +(1) CHANGE_BOND {*2,-1,*3} +(2) FORM_BOND {*1,S,*3} +(3) GAIN_RADICAL {*2,1} +(4) LOSE_RADICAL {*1,1} diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/tree.txt b/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/tree.txt index 2ec70374da..02949d4f3e 100644 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/tree.txt +++ b/output/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/tree.txt @@ -1,14 +1,15 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Intra_R_Add_Endocyclic tree -// -//////////////////////////////////////////////////////////////////////////////// +// intramolecular addition to form an endo radical +// R(.)()nR'<->R" ---->cyclic endo radical +// from Sumathy, Jan, 29, 2003 + +// f29_intramolecular_addition_form_endocyclic_radical L1: Rn L2: R3 L3: R3_D L3: R3_T L3: R3_CO + L3: R3_C=S L2: R4 L3: R4_S L4: R4_S_D @@ -24,8 +25,8 @@ L1: Rn L4: R4_T_CO L3: R4_B L4: R4_B_D - L4: R4_B_T - L4: R4_B_CO + L4: R4_B_T + L4: R4_B_CO L2: R5 L3: R5_SS L4: R5_SS_D @@ -39,9 +40,9 @@ L1: Rn L4: R5_DS_D L4: R5_DS_T L4: R5_DS_CO - L3: R5_DS_allenic - L4: R5_DS_allenic_D - L4: R5_DS_allenic_CO +// L3: R5_DS_allenic +// L4: R5_DS_allenic_D +// L4: R5_DS_allenic_CO L3: R5_ST L4: R5_ST_D L4: R5_ST_T @@ -62,6 +63,7 @@ L1: Rn L4: R5_BB_D L4: R5_BB_T L4: R5_BB_CO +// L3: R5_SDD L2: R6 L3: R6_RSR L4: R6_SSR @@ -112,28 +114,47 @@ L1: Rn L4: R6_BBS_D L4: R6_BBS_T L4: R6_BBS_CO + L2: R7 + L2: R8 + L2: R9 + L3: R9_SSSSSD + L3: R9_SDSSSD + L1: multiplebond_intra L2: doublebond_intra L3: doublebond_intra_pri L4: doublebond_intra_pri_2H L4: doublebond_intra_pri_HNd L4: doublebond_intra_pri_HDe + L5: doublebond_intra_pri_HCd + L5: doublebond_intra_pri_HCt L4: doublebond_intra_pri_NdNd L4: doublebond_intra_pri_NdDe - L4: doublebond_intra_pri_DeDe + L5: doublebond_intra_pri_NdCd + L5: doublebond_intra_pri_NdCt + L4: doublebond_intra_pri_DeDe L3: doublebond_intra_secNd L4: doublebond_intra_secNd_2H L4: doublebond_intra_secNd_HNd L4: doublebond_intra_secNd_HDe + L5: doublebond_intra_secNd_HCd + L5: doublebond_intra_secNd_HCt L4: doublebond_intra_secNd_NdNd L4: doublebond_intra_secNd_NdDe + L5: doublebond_intra_secNd_NdCd + L5: doublebond_intra_secNd_NdCt L4: doublebond_intra_secNd_DeDe L3: doublebond_intra_secDe L4: doublebond_intra_secDe_2H L4: doublebond_intra_secDe_HNd L4: doublebond_intra_secDe_HDe + L5: doublebond_intra_secDe_HCd + L5: doublebond_intra_secDe_HCt L4: doublebond_intra_secDe_NdNd L4: doublebond_intra_secDe_NdDe + L5: doublebond_intra_secDe_NdCd + L5: doublebond_intra_secDe_NdCt + L4: doublebond_intra_secDe_DeDe L2: triplebond_intra L3: triplebond_intra_H @@ -143,20 +164,30 @@ L1: multiplebond_intra L3: carbonyl_intra_H L3: carbonyl_intra_Nd L3: carbonyl_intra_De + L2: thiyl_intra + L3: thiyl_intra_H + L3: thiyl_intra_Nd + L3: thiyl_intra_De + L1: radadd_intra L2: radadd_intra_cs L3: radadd_intra_cs2H L3: radadd_intra_csHNd L3: radadd_intra_csHDe + L4: radadd_intra_csHCd + L4: radadd_intra_csHCt L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe + L4: radadd_intra_csNdCd + L4: radadd_intra_csNdCt L3: radadd_intra_csDeDe - L2: radadd_intra_O - L2: radadd_intra_Cb L2: radadd_intra_cdsingle L3: radadd_intra_cdsingleH L3: radadd_intra_cdsingleNd L3: radadd_intra_cdsingleDe L2: radadd_intra_cddouble L2: radadd_intra_CO + L2: radadd_intra_O + L2: radadd_intra_S + L2: radadd_intra_Cb L2: radadd_intra_Ct diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/comments.rst b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/comments.rst index 765a2e6eee..4041f19d38 100644 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/comments.rst +++ b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/comments.rst @@ -1,58 +1,27 @@ -------- -General -------- -General comments go at the top of the file, - -or in a section(s) titled 'General' - -.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') - ------- -807 ------- - - ------- -808 ------- - - ------- -809 ------- - - ------- -810 ------- - - ------- -811 ------- - - ------- -812 ------- - - ------- -813 ------- -MRH CBS-QB3 calculations for the reaction CH2=CH-CH2-OO => *CH2-cycle(CH-CH2-O-O) - -Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of -interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => CH2O+CH2CHO. The high-p -limit kinetics were necessary to estimate a k(T,P) for this PES. - -Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) -TS: 0 hindered rotors were considered (the only low-frequency torisonal mode corresponded to - a hindered rotation within the cycle; MRH did not think treating this as a 1-d separable - hindered rotor was accurate) -Product: 1 hindered rotor was considered (the *CH2 torsion) - -All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, -in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: -k(T) = 2.724e+10 * (T/1K)^0.478 * exp(-29.169 kcal/mol / RT) cm3/mol/s. - +General comments go at the top of the file, + +------- +General +------- +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') + +--- +813 +--- +MRH CBS-QB3 calculations for the reaction CH2=CH-CH2-OO => *CH2-cycle(CH-CH2-O-O) + +Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of +interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => CH2O+CH2CHO. The high-p +limit kinetics were necessary to estimate a k(T,P) for this PES. + +Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) +TS: 0 hindered rotors were considered (the only low-frequency torisonal mode corresponded to + a hindered rotation within the cycle; MRH did not think treating this as a 1-d separable + hindered rotor was accurate) +Product: 1 hindered rotor was considered (the *CH2 torsion) + +All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, +in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 2.724e+10 * (T/1K)^0.478 * exp(-29.169 kcal/mol / RT) cm3/mol/s. diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/dictionary.txt b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/dictionary.txt index 954a86a6e2..ad1db463da 100644 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/dictionary.txt +++ b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/dictionary.txt @@ -1,1920 +1,1894 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Intra_R_Add_Exocyclic dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//f27_intra_radical_addition_to_exocyclic_radical + +Rn +Union {R4, R5, R6, R7} + +//R4 groups R4 -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od} 0 {3,{D,T}} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}} {3,S} +3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} +4 *3 {Cd,Ct,Od} 0 {3,{D,T}} R4_S -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od} 0 {3,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} +4 *3 {Cd,Ct,Od} 0 {3,{D,T}} R4_S_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *2 Cd 0 {2,S} {4,D} -4 *3 Cd 0 {3,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 Cd 0 {3,D} R4_S_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *2 Ct 0 {2,S} {4,T} -4 *3 Ct 0 {3,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *2 Ct 0 {2,S} {4,T} +4 *3 Ct 0 {3,T} R4_S_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *2 CO 0 {2,S} {4,D} -4 *3 Od 0 {3,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *2 CO 0 {2,S} {4,D} +4 *3 Od 0 {3,D} R4_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od} 0 {3,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} +4 *3 {Cd,Ct,Od} 0 {3,{D,T}} R4_D_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *2 Cd 0 {2,S} {4,D} -4 *3 Cd 0 {3,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 Cd 0 {3,D} R4_D_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *2 Ct 0 {2,S} {4,T} -4 *3 Ct 0 {3,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *2 Ct 0 {2,S} {4,T} +4 *3 Ct 0 {3,T} R4_D_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *2 CO 0 {2,S} {4,D} -4 *3 Od 0 {3,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *2 CO 0 {2,S} {4,D} +4 *3 Od 0 {3,D} R4_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od} 0 {3,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} +4 *3 {Cd,Ct,Od} 0 {3,{D,T}} R4_T_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *2 Cd 0 {2,S} {4,D} -4 *3 Cd 0 {3,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 Cd 0 {3,D} R4_T_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *2 Ct 0 {2,S} {4,T} -4 *3 Ct 0 {3,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *2 Ct 0 {2,S} {4,T} +4 *3 Ct 0 {3,T} R4_T_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *2 CO 0 {2,S} {4,D} -4 *3 Od 0 {3,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *2 CO 0 {2,S} {4,D} +4 *3 Od 0 {3,D} R4_B -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} -4 *3 {Cd,Ct,Od} 0 {3,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *2 {Cd,Ct,CO} 0 {2,S} {4,{D,T}} +4 *3 {Cd,Ct,Od} 0 {3,{D,T}} R4_B_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *2 Cd 0 {2,S} {4,D} -4 *3 Cd 0 {3,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *2 Cd 0 {2,S} {4,D} +4 *3 Cd 0 {3,D} R4_B_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *2 Ct 0 {2,S} {4,T} -4 *3 Ct 0 {3,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *2 Ct 0 {2,S} {4,T} +4 *3 Ct 0 {3,T} R4_B_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *2 CO 0 {2,S} {4,D} -4 *3 Od 0 {3,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *2 CO 0 {2,S} {4,D} +4 *3 Od 0 {3,D} + +//R5 groups R5 -Union {R5_SS, R5_SD, R5_DS, R5_ST, R5_TS, R5_SB, R5_BS} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *5 {R!H} X {2,{S,D,T,B}}, {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S}, {5,{D,T}} +5 *3 {Cd,Ct,Od,Sd} 0 {4,{D,T}} R5_SS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od} 0 {4,{D,T}} R5_SS_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 Cd 0 {4,D} R5_SS_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} R5_SS_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 CO 0 {3,S} {5,D} +5 *3 Od 0 {4,D} R5_SD -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S} {3,D} +3 *5 Cd 0 {2,D} {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od} 0 {4,{D,T}} R5_SD_D -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S} {3,D} +3 *5 Cd 0 {2,D} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 Cd 0 {4,D} R5_SD_T -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S} {3,D} +3 *5 Cd 0 {2,D} {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} R5_SD_CO -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S} {3,D} +3 *5 Cd 0 {2,D} {4,S} +4 *2 CO 0 {3,S} {5,D} +5 *3 Od 0 {4,D} R5_DS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od} 0 {4,{D,T}} R5_DS_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 Cd 0 {4,D} R5_DS_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} R5_DS_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 CO 0 {3,S} {5,D} +5 *3 Od 0 {4,D} R5_ST -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 Ct 0 {1,S} {3,T} +3 *5 Ct 0 {2,T} {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od} 0 {4,{D,T}} R5_ST_D -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Ct 0 {1,S} {3,T} +3 *5 Ct 0 {2,T} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 Cd 0 {4,D} R5_ST_T -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 {R!H} 1 {2,S} +2 *4 Ct 0 {1,S} {3,T} +3 *5 Ct 0 {2,T} {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} R5_ST_CO -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Ct 0 {1,S} {3,T} +3 *5 Ct 0 {2,T} {4,S} +4 *2 CO 0 {3,S} {5,D} +5 *3 Od 0 {4,D} R5_TS -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od} 0 {4,{D,T}} R5_TS_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 Cd 0 {4,D} R5_TS_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} R5_TS_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 CO 0 {3,S} {5,D} +5 *3 Od 0 {4,D} R5_SB -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *5 Cb 0 {2,B} {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od} 0 {4,{D,T}} R5_SB_D -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *5 Cb 0 {2,B} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 Cd 0 {4,D} R5_SB_T -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *5 Cb 0 {2,B} {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} R5_SB_CO -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *5 Cb 0 {2,B} {4,S} +4 *2 CO 0 {3,S} {5,D} +5 *3 Od 0 {4,D} R5_BS -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} -5 *3 {Cd,Ct,Od} 0 {4,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 {Cd,Ct,CO} 0 {3,S} {5,{D,T}} +5 *3 {Cd,Ct,Od} 0 {4,{D,T}} R5_BS_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Cd 0 {3,S} {5,D} -5 *3 Cd 0 {4,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 Cd 0 {3,S} {5,D} +5 *3 Cd 0 {4,D} R5_BS_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 Ct 0 {3,S} {5,T} -5 *3 Ct 0 {4,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 Ct 0 {3,S} {5,T} +5 *3 Ct 0 {4,T} R5_BS_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 CO 0 {3,S} {5,D} -5 *3 Od 0 {4,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *5 {R!H} 0 {2,S} {4,S} +4 *2 CO 0 {3,S} {5,D} +5 *3 Od 0 {4,D} + +//R6 groups R6 -Union {R6_RSR, R6_SMS, R6_SBB, R6_BBS} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} X {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *5 {R!H} X {3,{S,D,T,B}}, {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S}, {6,{D,T}} +6 *3 {Cd,Ct,Od,Sd} 0 {5,{D,T}} R6_RSR -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}} {3,S} +3 *6 {R!H} 0 {2,S} {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_SSR -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_SSS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_SSS_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 Cd 0 {5,D} R6_SSS_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} R6_SSS_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 CO 0 {4,S} {6,D} +6 *3 Od 0 {5,D} R6_SSM -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_SSM_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 Cd 0 {5,D} R6_SSM_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} R6_SSM_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 CO 0 {4,S} {6,D} +6 *3 Od 0 {5,D} R6_DSR -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_DSS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_DSS_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 Cd 0 {5,D} R6_DSS_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} R6_DSS_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 CO 0 {4,S} {6,D} +6 *3 Od 0 {5,D} R6_DSM -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_DSM_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 Cd 0 {5,D} R6_DSM_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} R6_DSM_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 CO 0 {4,S} {6,D} +6 *3 Od 0 {5,D} R6_TSR -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_TSS -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_TSS_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 Cd 0 {5,D} R6_TSS_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} R6_TSS_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 CO 0 {4,S} {6,D} +6 *3 Od 0 {5,D} R6_TSM -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_TSM_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 Cd 0 {5,D} R6_TSM_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} R6_TSM_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 CO 0 {4,S} {6,D} +6 *3 Od 0 {5,D} R6_BSR -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 *5 R!H 0 {3,{S,D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_BSS -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_BSS_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 Cd 0 {5,D} R6_BSS_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} R6_BSS_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 CO 0 {4,S} {6,D} +6 *3 Od 0 {5,D} R6_BSM -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_BSM_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 Cd 0 {5,D} R6_BSM_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} R6_BSM_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *5 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *2 CO 0 {4,S} {6,D} +6 *3 Od 0 {5,D} R6_SMS -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_SMS_D -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 Cd 0 {5,D} R6_SMS_T -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} R6_SMS_CO -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 CO 0 {4,S} {6,D} +6 *3 Od 0 {5,D} R6_SBB -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 *5 Cb 0 {3,B} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *5 Cb 0 {3,B} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_SBB_D -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 *5 Cb 0 {3,B} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *5 Cb 0 {3,B} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 Cd 0 {5,D} R6_SBB_T -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 *5 Cb 0 {3,B} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *5 Cb 0 {3,B} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} R6_SBB_CO -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 *5 Cb 0 {3,B} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *5 Cb 0 {3,B} {5,S} +5 *2 CO 0 {4,S} {6,D} +6 *3 Od 0 {5,D} R6_BBS -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} -6 *3 {Cd,Ct,Od} 0 {5,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 {Cd,Ct,CO} 0 {4,S} {6,{D,T}} +6 *3 {Cd,Ct,Od} 0 {5,{D,T}} R6_BBS_D -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Cd 0 {4,S} {6,D} -6 *3 Cd 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Cd 0 {4,S} {6,D} +6 *3 Cd 0 {5,D} R6_BBS_T -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 Ct 0 {4,S} {6,T} -6 *3 Ct 0 {5,T} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 Ct 0 {4,S} {6,T} +6 *3 Ct 0 {5,T} R6_BBS_CO -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 CO 0 {4,S} {6,D} -6 *3 Od 0 {5,D} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *5 {R!H} 0 {3,S} {5,S} +5 *2 CO 0 {4,S} {6,D} +6 *3 Od 0 {5,D} + +//R7 groups R7 -Union {R7_RSSR, R7_RSMS, R7_SMSR, R7_BBSR, R7_RSBB, R7_SBBS} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *6 {R!H} X {2,{S,D,T,B}} {4,{S,D,T,B}} +4 *7 {R!H} X {3,{S,D,T,B}} {5,{S,D,T,B}} +5 *5 {R!H} X {4,{S,D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_RSSR -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} -5 *5 R!H 0 {4,{S,D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SSSR -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} -5 *5 R!H 0 {4,{S,D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SSSS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SSSS_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_SSSS_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_SSSS_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_SSSM -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SSSM_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_SSSM_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_SSSM_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_DSSR -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} -5 *5 R!H 0 {4,{S,D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_DSSS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_DSSS_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_DSSS_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_DSSS_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_DSSM -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_DSSM_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_DSSM_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_DSSM_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_TSSR -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} -5 *5 R!H 0 {4,{S,D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_TSSS -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_TSSS_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_TSSS_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_TSSS_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_TSSM -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_TSSM_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_TSSM_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_TSSM_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_BSSR -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} -5 *5 R!H 0 {4,{S,D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_BSSS -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_BSSS_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_BSSS_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_BSSS_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_BSSM -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_BSSM_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_BSSM_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_BSSM_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {R!H} 0 {2,S} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_RSMS -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SSMS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SSMS_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_SSMS_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_SSMS_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_DSMS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_DSMS_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_DSMS_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_DSMS_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_TSMS -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_TSMS_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_TSMS_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_TSMS_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_BSMS -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_BSMS_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_BSMS_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_BSMS_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} -4 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 {Cd,Ct,Cb} 0 {2,S} {4,{D,T,B}} +4 *7 {Cd,Ct,Cb} 0 {3,{D,T,B}} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_SMSR -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} -5 *5 R!H 0 {4,{S,D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {R!H} 0 {3,S} {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SMSS -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SMSS_D -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_SMSS_T -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_SMSS_CO -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_SMSM -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SMSM_D -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_SMSM_T -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_SMSM_CO -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} +3 *6 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_BBSR -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} -5 *5 R!H 0 {4,{S,D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {R!H} 0 {3,S} {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_BBSS -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_BBSS_D -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_BBSS_T -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_BBSS_CO -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {R!H} 0 {3,S} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_BBSM -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_BBSM_D -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_BBSM_T -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_BBSM_CO -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} -5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B} {3,B} +3 *6 Cb 0 {2,B} {4,S} +4 *7 {Cd,Ct,Cb} 0 {3,S} {5,{D,T,B}} +5 *5 {Cd,Ct,Cb} 0 {4,{D,T,B}} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_RSBB -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SSBB -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SSBB_D -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_SSBB_T -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_SSBB_CO -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_DSBB -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_DSBB_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_DSBB_T -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_DSBB_CO -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_TSBB -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_TSBB_D -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_TSBB_T -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_TSBB_CO -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_BSBB -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_BSBB_D -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_BSBB_T -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_BSBB_CO -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B} {3,S} +3 *6 Cb 0 {2,S} {4,B} +4 *7 Cbf 0 {3,B} {5,B} +5 *5 Cb 0 {4,B} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} R7_SBBS -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} -7 *3 {Cd,Ct,Od} 0 {6,{D,T}} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 {Cd,Ct,CO} 0 {5,S} {7,{D,T}} +7 *3 {Cd,Ct,Od} 0 {6,{D,T}} R7_SBBS_D -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Cd 0 {5,S} {7,D} -7 *3 Cd 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Cd 0 {5,S} {7,D} +7 *3 Cd 0 {6,D} R7_SBBS_T -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 Ct 0 {5,S} {7,T} -7 *3 Ct 0 {6,T} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 Ct 0 {5,S} {7,T} +7 *3 Ct 0 {6,T} R7_SBBS_CO -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 CO 0 {5,S} {7,D} -7 *3 Od 0 {6,D} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S} {3,B} +3 *6 Cbf 0 {2,B} {4,B} +4 *7 Cb 0 {3,B} {5,S} +5 *5 {R!H} 0 {4,S} {6,S} +6 *2 CO 0 {5,S} {7,D} +7 *3 Od 0 {6,D} + +multiplebond_intra +1 *2 {Cd,Ct,CO} 0 {2,{D,T}} +2 *3 {Cd,Ct,Od} 0 {1,{D,T}} doublebond_intra -1 *2 Cd 0 {2,D} -2 *3 Cd 0 {1,D} +1 *2 Cd 0 {2,D} +2 *3 Cd 0 {1,D} doublebond_intra_2H -1 *2 Cd 0 {2,D} -2 *3 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 H 0 {2,S} +1 *2 Cd 0 {2,D} +2 *3 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} doublebond_intra_2H_pri -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} doublebond_intra_2H_secNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} doublebond_intra_2H_secDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} doublebond_intra_HNd -1 *2 Cd 0 {2,D} -2 *3 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D} +2 *3 Cd 0 {1,D} {4,S} {3,S} +3 H 0 {2,S} +4 {Cs,O} 0 {2,S} doublebond_intra_HNd_pri -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} doublebond_intra_HNd_secNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 H 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} doublebond_intra_HNd_secDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cs,O} 0 {2,S} doublebond_intra_HDe -1 *2 Cd 0 {2,D} -2 *3 Cd 0 {1,D} {3,S} {4,S} -3 H 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} +2 *3 Cd 0 {1,D} {4,S} {3,S} +3 H 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} doublebond_intra_HDe_pri -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +doublebond_intra_HCd_pri +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Cd 0 {2,S} + +doublebond_intra_HCt_pri +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 Ct 0 {2,S} doublebond_intra_HDe_secNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} doublebond_intra_HDe_secDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} doublebond_intra_NdNd -1 *2 Cd 0 {2,D} -2 *3 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D} +2 *3 Cd 0 {1,D} {3,S} {4,S} +3 {Cs,O} 0 {2,S} +4 {Cs,O} 0 {2,S} doublebond_intra_NdNd_pri -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} doublebond_intra_NdNd_secNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} doublebond_intra_NdNd_secDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cs,O} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cs,O} 0 {2,S} doublebond_intra_NdDe -1 *2 Cd 0 {2,D} -2 *3 Cd 0 {1,D} {3,S} {4,S} -3 {Cs,O} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} +2 *3 Cd 0 {1,D} {4,S} {3,S} +3 {Cs,O} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} doublebond_intra_NdDe_pri -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +doublebond_intra_NdCd_pri +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Cd 0 {2,S} + +doublebond_intra_NdCt_pri +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cs,O} 0 {2,S} +5 Ct 0 {2,S} + doublebond_intra_NdDe_secNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} doublebond_intra_NdDe_secDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} doublebond_intra_DeDe -1 *2 Cd 0 {2,D} -2 *3 Cd 0 {1,D} {3,S} {4,S} -3 {Cd,Ct,Cb,CO} 0 {2,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} +2 *3 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} doublebond_intra_DeDe_pri -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} doublebond_intra_DeDe_secNd -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} doublebond_intra_DeDe_secDe -1 *2 Cd 0 {2,D} {3,S} -2 *3 Cd 0 {1,D} {4,S} {5,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Cd 0 {2,D} {3,S} +2 *3 Cd 0 {1,D} {4,S} {5,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} triplebond_intra -1 *2 Ct 0 {2,T} -2 *3 Ct 0 {1,T} +1 *2 Ct 0 {2,T} +2 *3 Ct 0 {1,T} triplebond_intra_H -1 *2 Ct 0 {2,T} -2 *3 Ct 0 {1,T} {3,S} -3 H 0 {2,S} +1 *2 Ct 0 {2,T} +2 *3 Ct 0 {1,T} {3,S} +3 H 0 {2,S} triplebond_intra_Nd -1 *2 Ct 0 {2,T} -2 *3 Ct 0 {1,T} {3,S} -3 {Cs,O} 0 {2,S} +1 *2 Ct 0 {2,T} +2 *3 Ct 0 {1,T} {3,S} +3 {Cs,O} 0 {2,S} triplebond_intra_De -1 *2 Ct 0 {2,T} -2 *3 Ct 0 {1,T} {3,S} -3 {Cd,Ct,Cb,CO} 0 {2,S} +1 *2 Ct 0 {2,T} +2 *3 Ct 0 {1,T} {3,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} carbonylbond_intra -1 *2 CO 0 {2,D} -2 *3 Od 0 {1,D} +1 *2 CO 0 {2,D} +2 *3 Od 0 {1,D} carbonylbond_intra_H -1 *2 CO 0 {2,D} {3,S} -2 *3 Od 0 {1,D} -3 H 0 {1,S} +1 *2 CO 0 {2,D} {3,S} +2 *3 Od 0 {1,D} +3 H 0 {1,S} carbonylbond_intra_Nd -1 *2 CO 0 {2,D} {3,S} -2 *3 Od 0 {1,D} -3 {Cs,O} 0 {1,S} +1 *2 CO 0 {2,D} {3,S} +2 *3 Od 0 {1,D} +3 {Cs,O} 0 {1,S} carbonylbond_intra_De -1 *2 CO 0 {2,D} {3,S} -2 *3 Od 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 CO 0 {2,D} {3,S} +2 *3 Od 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +radadd_intra +1 *1 {R!H} 1 radadd_intra_cs -1 *1 Cs 1 +1 *1 Cs 1 radadd_intra_cs2H -1 *1 Cs 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} radadd_intra_csHNd -1 *1 Cs 1 {2,S} {3,S} -2 H 0 {1,S} -3 {Cs,O} 0 {1,S} +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cs,O} 0 {1,S} radadd_intra_csHDe -1 *1 Cs 1 {2,S} {3,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +radadd_intra_csHCt +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Ct 0 {1,S} + +radadd_intra_csHCd +1 *1 Cs 1 {2,S} {3,S} +2 H 0 {1,S} +3 Cd 0 {1,S} radadd_intra_csNdNd -1 *1 Cs 1 {2,S} {3,S} -2 {Cs,O} 0 {1,S} -3 {Cs,O} 0 {1,S} +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} radadd_intra_csNdDe -1 *1 Cs 1 {2,S} {3,S} -2 {Cs,O} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} -radadd_intra_csDeDe -1 *1 Cs 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +radadd_intra_csNdCt +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Ct 0 {1,S} -radadd_intra_O -1 *1 O 1 +radadd_intra_csNdCd +1 *1 Cs 1 {2,S} {3,S} +2 {Cs,O} 0 {1,S} +3 Cd 0 {1,S} -radadd_intra_Cb -1 *1 Cb 1 +radadd_intra_csDeDe +1 *1 Cs 1 {2,S} {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} radadd_intra_cdsingle -1 *1 Cd 1 {2,S} -2 R 0 {1,S} +1 *1 Cd 1 {2,S} +2 R 0 {1,S} radadd_intra_cdsingleH -1 *1 Cd 1 {2,S} -2 H 0 {1,S} +1 *1 Cd 1 {2,S} +2 H 0 {1,S} radadd_intra_cdsingleNd -1 *1 Cd 1 {2,S} -2 {Cs,O} 0 {1,S} +1 *1 Cd 1 {2,S} +2 {Cs,O} 0 {1,S} radadd_intra_cdsingleDe -1 *1 Cd 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 Cd 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} radadd_intra_cddouble -1 *1 Cd 1 {2,D} -2 Cd 0 {1,D} +1 *1 Cd 1 {2,D} +2 Cd 0 {1,D} radadd_intra_CO -1 *1 CO 1 {2,D} -2 O 0 {1,D} +1 *1 CO 1 {2,D} +2 O 0 {1,D} -radadd_intra_Ct -1 *1 Ct 1 {2,T} -2 Ct 0 {1,T} +radadd_intra_O +1 *1 O 1 -Rn -Union {R4, R5, R6, R7} +radadd_intra_Cb +1 *1 Cb 1 + +radadd_intra_Ct +1 *1 Ct 1 {2,T} +2 Ct 0 {1,T} -RnCycle -Union {RnCycle1, RnCycle2, RnCycle3, RnCycle4, RnCycle5, RnCycle6, RnCycle7, RnCycle8, RnCycle9, RnCycle10, RnCycle11, RnCycle12} - -RnCycle5 -1 *2 {Cs,Cd} 0 {2,S} {3,S} {5,{S,D}} -2 *1 R!H 0 {1,S} {4,S} -3 *5 Cb 0 {1,S} {4,B} -4 *4 Cb 0 {2,S} {3,B} -5 *3 {Os,Cs,Cd} 1 {1,{S,D}} - -RnCycle10 -1 *2 {Cs,Cd} 0 {2,S} {3,S} {7,{S,D}} -2 *1 R!H 0 {1,S} {4,{S,D,T,B}} -3 *5 R!H 0 {1,S} {5,S} -4 *4 R!H 0 {2,{S,D,T,B}} {6,S} -5 {Cd,Ct,Cb} 0 {3,S} {6,{D,T,B}} -6 {Cd,Ct,Cb} 0 {4,S} {5,{D,T,B}} -7 *3 {Os,Cs,Cd} 1 {1,{S,D}} - -RnCycle11 -1 *2 {Cs,Cd} 0 {2,S} {3,S} {7,{S,D}} -2 *1 Cb 0 {1,S} {4,B} -3 *5 R!H 0 {1,S} {5,{S,D,T,B}} -4 *4 Cbf 0 {2,B} {6,B} -5 R!H 0 {3,{S,D,T,B}} {6,S} -6 Cb 0 {4,B} {5,S} -7 *3 {Os,Cs,Cd} 1 {1,{S,D}} -radadd_intra -1 *1 R!H 1 - -RnCycle1 -1 *1 R!H 0 {2,{S,D,T,B}} {3,S} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 *2 {Cs,Cd} 0 {1,S} {2,S} {4,{S,D}} -4 *3 {Os,Cs,Cd} 1 {3,{S,D}} - -RnCycle8 -1 *2 {Cs,Cd} 0 {2,S} {3,S} {6,{S,D}} -2 *1 R!H 0 {1,S} {4,S} -3 *5 Cb 0 {1,S} {5,B} -4 *4 Cb 0 {2,S} {5,B} -5 Cbf 0 {3,B} {4,B} -6 *3 {Os,Cs,Cd} 1 {1,{S,D}} - -RnCycle9 -1 *2 {Cs,Cd} 0 {2,S} {3,S} {7,{S,D}} -2 *1 R!H 0 {1,S} {4,{S,D,T,B}} -3 *5 R!H 0 {1,S} {5,{S,D,T,B}} -4 *4 R!H 0 {2,{S,D,T,B}} {6,S} -5 R!H 0 {3,{S,D,T,B}} {6,S} -6 R!H 0 {4,S} {5,S} -7 *3 {Os,Cs,Cd} 1 {1,{S,D}} - -RnCycle6 -1 *2 {Cs,Cd} 0 {2,S} {3,S} {6,{S,D}} -2 *1 R!H 0 {1,S} {4,{S,D,T,B}} -3 *5 R!H 0 {1,S} {5,{S,D,T,B}} -4 *4 R!H 0 {2,{S,D,T,B}} {5,S} -5 R!H 0 {3,{S,D,T,B}} {4,S} -6 *3 {Os,Cs,Cd} 1 {1,{S,D}} - -RnCycle7 -1 *2 {Cs,Cd} 0 {2,S} {3,S} {6,{S,D}} -2 *1 R!H 0 {1,S} {4,S} -3 *5 R!H 0 {1,S} {5,S} -4 *4 {Cd,Ct,Cb} 0 {2,S} {5,{D,T,B}} -5 {Cd,Ct,Cb} 0 {3,S} {4,{D,T,B}} -6 *3 {Os,Cs,Cd} 1 {1,{S,D}} - -RnCycle2 -1 *2 {Cs,Cd} 0 {2,S} {3,S} {5,{S,D}} -2 *1 R!H 0 {1,S} {4,S} -3 *5 R!H 0 {1,S} {4,S} -4 *4 R!H 0 {2,S} {3,S} -5 *3 {Os,Cs,Cd} 1 {1,{S,D}} - -RnCycle3 -1 *2 {Cs,Cd} 0 {2,S} {3,S} {5,{S,D}} -2 *1 R!H 0 {1,S} {4,S} -3 *5 Cd 0 {1,S} {4,D} -4 *4 Cd 0 {2,S} {3,D} -5 *3 {Os,Cs,Cd} 1 {1,{S,D}} - -RnCycle4 -1 *2 {Cs,Cd} 0 {2,S} {3,S} {5,{S,D}} -2 *1 R!H 0 {1,S} {4,S} -3 *5 Ct 0 {1,S} {4,T} -4 *4 Ct 0 {2,S} {3,T} -5 *3 {Os,Cs,Cd} 1 {1,{S,D}} -multiplebond_intra -1 *2 {Cd,Ct,CO} 0 {2,{D,T}} -2 *3 {Cd,Ct,Od} 0 {1,{D,T}} - -RnCycle12 -1 *2 {Cs,Cd} 0 {2,S} {3,S} {7,{S,D}} -2 *1 R!H 0 {1,S} {4,S} -3 *5 R!H 0 {1,S} {5,S} -4 *4 Cb 0 {2,S} {6,B} -5 Cb 0 {3,S} {6,B} -6 Cbf 0 {4,B} {5,B} -7 *3 {Os,Cs,Cd} 1 {1,{S,D}} diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/forbiddenGroups.txt index ca01539c6f..58ef9aaa91 100644 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/forbiddenGroups.txt +++ b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/forbiddenGroups.txt @@ -1,13 +1,7 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// dictionary -// -//////////////////////////////////////////////////////////////////////////////// +cdd2 +1 *2 Cdd 0 bond21 -1 *2 R!H 0 {2,{S,D}} -2 *1 R!H 1 {1,{S,D}} - -cdd2 -1 *2 Cdd 0 +1 *2 R!H 0 {2,{S,D}} +2 *1 R!H 1 {1,{S,D}} diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/rateLibrary.txt b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/rateLibrary.txt index 71a720a76e..05ff69e20f 100644 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/rateLibrary.txt @@ -1,10 +1,247 @@ -// The format for the data in this rate library +// rate library for f27: intra radical addition to form exocyclic radical +// original from rate library.txt, CDW 10/20/2002 + +// JS, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -807 Rn multiplebond_intra radadd_intra 300-1500 1.00e+10 0.00 0.00 5.00 0 0 0 0 0 -808 R6_SSS_D doublebond_intra_2H_pri radadd_intra_cs2H 300-1500 2.51e+10 0.00 0.00 6.85 0 0 0 0 2 -809 R4_S_D doublebond_intra_2H_pri radadd_intra_csHDe 300-1500 1.00e+10 0.00 0.00 25.85 0 0 0 0 2 -810 R6_SMS_D doublebond_intra radadd_intra_cs 300-1500 1.00e+10 0.00 0.00 46.85 0 0 0 0 2 -811 R6_SSM_D doublebond_intra radadd_intra_cs 300-1500 1.00e+10 0.00 0.00 46.85 0 0 0 0 2 -812 R5_SD_D doublebond_intra_HNd_pri radadd_intra_csHNd 300-1500 1.00e+10 0.00 0.00 46.85 0 0 0 0 2 -813 R5_SS_D doublebond_intra_2H_pri radadd_intra_O 600-2000 2.72e+10 0.48 0.00 29.17 *3 0 0 2 3 MRH CBS-QB3 calculations with 1d h.r. corrections +// f27 intra_radical_addition_form_exocyclic_radical + +// Rn multiplebond_intra radadd_intra Temp. A n a E0 DA Dn Da DE0 Rank Comments +807. Rn multiplebond_intra radadd_intra 300-1500 1E+10 0 0 5 0 0 0 0 0 +808. R6_SSS_D doublebond_intra_2H_pri radadd_intra_cs2H 300-1500 2.51E+10 0 0 6.85 0 0 0 0 2 +809. R4_S_D doublebond_intra_2H_pri radadd_intra_csHDe 300-1500 1.00E+10 0 0 25.85 0 0 0 0 2 +810. R6_SMS_D doublebond_intra radadd_intra_cs 300-1500 1E+10 0 0 46.85 0 0 0 0 2 +811. R6_SSM_D doublebond_intra radadd_intra_cs 300-1500 1E+10 0 0 46.85 0 0 0 0 2 +812. R5_SD_D doublebond_intra_HNd_pri radadd_intra_csHNd 300-1500 1E+10 0 0 46.85 0 0 0 0 2 +813 R5_SS_D doublebond_intra_2H_pri radadd_intra_O 600-2000 2.724E+10 0.478 0 29.169 *3 0 0 2 3 MRH CBS-QB3 calculations with 1d h.r. corrections + +// A.G. Vandeputte +// Better estimates for a few exocyclic additions +// BMK/cbsb7, HO (1D HR for reference reaction), Group additivity, initial guess for TS and reactants, symm reaction + +900 R6_SSS_D doublebond_intra_2H_pri radadd_intra_cs2H 300-1500 5.00E+08 0.21 0 7.29 0 0 0 0 0 Aan Vandeputte small GA method +901 R6_SSS_D doublebond_intra_2H_pri radadd_intra_csHNd 300-1500 3.35E+09 0.21 0 7.51 0 0 0 0 0 Aan Vandeputte small GA method +902 R6_SSS_D doublebond_intra_2H_pri radadd_intra_csNdNd 300-1500 1.07E+09 0.21 0 6.49 0 0 0 0 0 Aan Vandeputte small GA method +903 R6_SSS_D doublebond_intra_2H_pri radadd_intra_csHCd 300-1500 1.26E+10 0.21 0 16.39 0 0 0 0 0 Aan Vandeputte small GA method +904 R6_SSS_D doublebond_intra_2H_pri radadd_intra_csNdCd 300-1500 8.46E+08 0.21 0 17.33 0 0 0 0 0 Aan Vandeputte small GA method +905 R6_SSS_D doublebond_intra_2H_pri radadd_intra_csHCt 300-1500 2.45E+09 0.21 0 13.00 0 0 0 0 0 Aan Vandeputte small GA method +906 R6_SSS_D doublebond_intra_2H_pri radadd_intra_csNdCt 300-1500 2.57E+09 0.21 0 14.02 0 0 0 0 0 Aan Vandeputte small GA method +907 R6_SSS_D doublebond_intra_2H_pri radadd_intra_cdsingleH 300-1500 9.68E+09 0.21 0 4.72 0 0 0 0 0 Aan Vandeputte small GA method +908 R6_SSS_D doublebond_intra_HNd_pri radadd_intra_cs2H 300-1500 5.26E+09 0.21 0 7.16 0 0 0 0 0 Aan Vandeputte small GA method +909 R6_SSS_D doublebond_intra_HNd_pri radadd_intra_csHNd 300-1500 3.52E+10 0.21 0 7.38 0 0 0 0 0 Aan Vandeputte small GA method +910 R6_SSS_D doublebond_intra_HNd_pri radadd_intra_csNdNd 300-1500 1.12E+10 0.21 0 6.36 0 0 0 0 0 Aan Vandeputte small GA method +911 R6_SSS_D doublebond_intra_HNd_pri radadd_intra_csHCd 300-1500 1.32E+11 0.21 0 16.26 0 0 0 0 0 Aan Vandeputte small GA method +912 R6_SSS_D doublebond_intra_HNd_pri radadd_intra_csNdCd 300-1500 8.89E+09 0.21 0 17.20 0 0 0 0 0 Aan Vandeputte small GA method +913 R6_SSS_D doublebond_intra_HNd_pri radadd_intra_csHCt 300-1500 2.57E+10 0.21 0 12.87 0 0 0 0 0 Aan Vandeputte small GA method +914 R6_SSS_D doublebond_intra_HNd_pri radadd_intra_csNdCt 300-1500 2.70E+10 0.21 0 13.89 0 0 0 0 0 Aan Vandeputte small GA method +915 R6_SSS_D doublebond_intra_HNd_pri radadd_intra_cdsingleH 300-1500 1.02E+11 0.21 0 4.59 0 0 0 0 0 Aan Vandeputte small GA method +916 R6_SSS_D doublebond_intra_NdNd_pri radadd_intra_cs2H 300-1500 8.81E+09 0.21 0 6.89 0 0 0 0 0 Aan Vandeputte small GA method +917 R6_SSS_D doublebond_intra_NdNd_pri radadd_intra_csHNd 300-1500 5.89E+10 0.21 0 7.11 0 0 0 0 0 Aan Vandeputte small GA method +918 R6_SSS_D doublebond_intra_NdNd_pri radadd_intra_csNdNd 300-1500 1.88E+10 0.21 0 6.08 0 0 0 0 0 Aan Vandeputte small GA method +919 R6_SSS_D doublebond_intra_NdNd_pri radadd_intra_csHCd 300-1500 2.22E+11 0.21 0 15.99 0 0 0 0 0 Aan Vandeputte small GA method +920 R6_SSS_D doublebond_intra_NdNd_pri radadd_intra_csNdCd 300-1500 1.49E+10 0.21 0 16.93 0 0 0 0 0 Aan Vandeputte small GA method +921 R6_SSS_D doublebond_intra_NdNd_pri radadd_intra_csHCt 300-1500 4.31E+10 0.21 0 12.60 0 0 0 0 0 Aan Vandeputte small GA method +922 R6_SSS_D doublebond_intra_NdNd_pri radadd_intra_csNdCt 300-1500 4.53E+10 0.21 0 13.61 0 0 0 0 0 Aan Vandeputte small GA method +923 R6_SSS_D doublebond_intra_NdNd_pri radadd_intra_cdsingleH 300-1500 1.70E+11 0.21 0 4.32 0 0 0 0 0 Aan Vandeputte small GA method +924 R6_SSS_D doublebond_intra_HCd_pri radadd_intra_cs2H 300-1500 8.62E+10 0.21 0 5.60 0 0 0 0 0 Aan Vandeputte small GA method +925 R6_SSS_D doublebond_intra_HCd_pri radadd_intra_csHNd 300-1500 5.76E+11 0.21 0 5.82 0 0 0 0 0 Aan Vandeputte small GA method +926 R6_SSS_D doublebond_intra_HCd_pri radadd_intra_csNdNd 300-1500 1.84E+11 0.21 0 4.80 0 0 0 0 0 Aan Vandeputte small GA method +927 R6_SSS_D doublebond_intra_HCd_pri radadd_intra_csHCd 300-1500 2.17E+12 0.21 0 14.70 0 0 0 0 0 Aan Vandeputte small GA method +928 R6_SSS_D doublebond_intra_HCd_pri radadd_intra_csNdCd 300-1500 1.46E+11 0.21 0 15.65 0 0 0 0 0 Aan Vandeputte small GA method +929 R6_SSS_D doublebond_intra_HCd_pri radadd_intra_csHCt 300-1500 4.21E+11 0.21 0 11.31 0 0 0 0 0 Aan Vandeputte small GA method +930 R6_SSS_D doublebond_intra_HCd_pri radadd_intra_csNdCt 300-1500 4.43E+11 0.21 0 12.33 0 0 0 0 0 Aan Vandeputte small GA method +931 R6_SSS_D doublebond_intra_HCd_pri radadd_intra_cdsingleH 300-1500 1.67E+12 0.21 0 3.04 0 0 0 0 0 Aan Vandeputte small GA method +932 R6_SSS_D doublebond_intra_NdCd_pri radadd_intra_cs2H 300-1500 3.65E+09 0.21 0 4.34 0 0 0 0 0 Aan Vandeputte small GA method +933 R6_SSS_D doublebond_intra_NdCd_pri radadd_intra_csHNd 300-1500 2.44E+10 0.21 0 4.56 0 0 0 0 0 Aan Vandeputte small GA method +934 R6_SSS_D doublebond_intra_NdCd_pri radadd_intra_csNdNd 300-1500 7.79E+09 0.21 0 3.53 0 0 0 0 0 Aan Vandeputte small GA method +935 R6_SSS_D doublebond_intra_NdCd_pri radadd_intra_csHCd 300-1500 9.19E+10 0.21 0 13.44 0 0 0 0 0 Aan Vandeputte small GA method +936 R6_SSS_D doublebond_intra_NdCd_pri radadd_intra_csNdCd 300-1500 6.17E+09 0.21 0 14.38 0 0 0 0 0 Aan Vandeputte small GA method +937 R6_SSS_D doublebond_intra_NdCd_pri radadd_intra_csHCt 300-1500 1.78E+10 0.21 0 10.05 0 0 0 0 0 Aan Vandeputte small GA method +938 R6_SSS_D doublebond_intra_NdCd_pri radadd_intra_csNdCt 300-1500 1.88E+10 0.21 0 11.06 0 0 0 0 0 Aan Vandeputte small GA method +939 R6_SSS_D doublebond_intra_NdCd_pri radadd_intra_cdsingleH 300-1500 7.06E+10 0.21 0 1.77 0 0 0 0 0 Aan Vandeputte small GA method +940 R6_SSS_D doublebond_intra_HCt_pri radadd_intra_cs2H 300-1500 6.60E+09 0.21 0 3.93 0 0 0 0 0 Aan Vandeputte small GA method +941 R6_SSS_D doublebond_intra_HCt_pri radadd_intra_csHNd 300-1500 4.41E+10 0.21 0 4.15 0 0 0 0 0 Aan Vandeputte small GA method +942 R6_SSS_D doublebond_intra_HCt_pri radadd_intra_csNdNd 300-1500 1.41E+10 0.21 0 3.12 0 0 0 0 0 Aan Vandeputte small GA method +943 R6_SSS_D doublebond_intra_HCt_pri radadd_intra_csHCd 300-1500 1.66E+11 0.21 0 13.03 0 0 0 0 0 Aan Vandeputte small GA method +944 R6_SSS_D doublebond_intra_HCt_pri radadd_intra_csNdCd 300-1500 1.12E+10 0.21 0 13.97 0 0 0 0 0 Aan Vandeputte small GA method +945 R6_SSS_D doublebond_intra_HCt_pri radadd_intra_csHCt 300-1500 3.22E+10 0.21 0 9.64 0 0 0 0 0 Aan Vandeputte small GA method +946 R6_SSS_D doublebond_intra_HCt_pri radadd_intra_csNdCt 300-1500 3.39E+10 0.21 0 10.65 0 0 0 0 0 Aan Vandeputte small GA method +947 R6_SSS_D doublebond_intra_HCt_pri radadd_intra_cdsingleH 300-1500 1.28E+11 0.21 0 1.36 0 0 0 0 0 Aan Vandeputte small GA method +948 R6_SSS_D doublebond_intra_NdCt_pri radadd_intra_cs2H 300-1500 3.84E+09 0.21 0 4.21 0 0 0 0 0 Aan Vandeputte small GA method +949 R6_SSS_D doublebond_intra_NdCt_pri radadd_intra_csHNd 300-1500 2.57E+10 0.21 0 4.43 0 0 0 0 0 Aan Vandeputte small GA method +950 R6_SSS_D doublebond_intra_NdCt_pri radadd_intra_csNdNd 300-1500 8.21E+09 0.21 0 3.40 0 0 0 0 0 Aan Vandeputte small GA method +951 R6_SSS_D doublebond_intra_NdCt_pri radadd_intra_csHCd 300-1500 9.68E+10 0.21 0 13.31 0 0 0 0 0 Aan Vandeputte small GA method +952 R6_SSS_D doublebond_intra_NdCt_pri radadd_intra_csNdCd 300-1500 6.50E+09 0.21 0 14.25 0 0 0 0 0 Aan Vandeputte small GA method +953 R6_SSS_D doublebond_intra_NdCt_pri radadd_intra_csHCt 300-1500 1.88E+10 0.21 0 9.92 0 0 0 0 0 Aan Vandeputte small GA method +954 R6_SSS_D doublebond_intra_NdCt_pri radadd_intra_csNdCt 300-1500 1.98E+10 0.21 0 10.94 0 0 0 0 0 Aan Vandeputte small GA method +955 R6_SSS_D doublebond_intra_NdCt_pri radadd_intra_cdsingleH 300-1500 7.43E+10 0.21 0 1.64 0 0 0 0 0 Aan Vandeputte small GA method +956 R4_S_D doublebond_intra_2H_pri radadd_intra_cs2H 300-1500 3.84E+10 0.21 0 8.78 0 0 0 0 0 Aan Vandeputte small GA method +957 R4_S_D doublebond_intra_2H_pri radadd_intra_csHNd 300-1500 2.57E+11 0.21 0 9.00 0 0 0 0 0 Aan Vandeputte small GA method +958 R4_S_D doublebond_intra_2H_pri radadd_intra_csNdNd 300-1500 8.21E+10 0.21 0 7.98 0 0 0 0 0 Aan Vandeputte small GA method +959 R4_S_D doublebond_intra_2H_pri radadd_intra_csHCd 300-1500 9.68E+11 0.21 0 17.88 0 0 0 0 0 Aan Vandeputte small GA method +960 R4_S_D doublebond_intra_2H_pri radadd_intra_csNdCd 300-1500 6.50E+10 0.21 0 18.82 0 0 0 0 0 Aan Vandeputte small GA method +961 R4_S_D doublebond_intra_2H_pri radadd_intra_csHCt 300-1500 1.88E+11 0.21 0 14.49 0 0 0 0 0 Aan Vandeputte small GA method +962 R4_S_D doublebond_intra_2H_pri radadd_intra_csNdCt 300-1500 1.98E+11 0.21 0 15.51 0 0 0 0 0 Aan Vandeputte small GA method +963 R4_S_D doublebond_intra_2H_pri radadd_intra_cdsingleH 300-1500 7.44E+11 0.21 0 6.21 0 0 0 0 0 Aan Vandeputte small GA method +964 R4_S_D doublebond_intra_HNd_pri radadd_intra_cs2H 300-1500 4.04E+11 0.21 0 8.65 0 0 0 0 0 Aan Vandeputte small GA method +965 R4_S_D doublebond_intra_HNd_pri radadd_intra_csHNd 300-1500 2.70E+12 0.21 0 8.87 0 0 0 0 0 Aan Vandeputte small GA method +966 R4_S_D doublebond_intra_HNd_pri radadd_intra_csNdNd 300-1500 8.62E+11 0.21 0 7.85 0 0 0 0 0 Aan Vandeputte small GA method +967 R4_S_D doublebond_intra_HNd_pri radadd_intra_csHCd 300-1500 1.02E+13 0.21 0 17.75 0 0 0 0 0 Aan Vandeputte small GA method +968 R4_S_D doublebond_intra_HNd_pri radadd_intra_csNdCd 300-1500 6.83E+11 0.21 0 18.69 0 0 0 0 0 Aan Vandeputte small GA method +969 R4_S_D doublebond_intra_HNd_pri radadd_intra_csHCt 300-1500 1.97E+12 0.21 0 14.36 0 0 0 0 0 Aan Vandeputte small GA method +970 R4_S_D doublebond_intra_HNd_pri radadd_intra_csNdCt 300-1500 2.08E+12 0.21 0 15.38 0 0 0 0 0 Aan Vandeputte small GA method +971 R4_S_D doublebond_intra_HNd_pri radadd_intra_cdsingleH 300-1500 7.81E+12 0.21 0 6.08 0 0 0 0 0 Aan Vandeputte small GA method +972 R4_S_D doublebond_intra_NdNd_pri radadd_intra_cs2H 300-1500 6.77E+11 0.21 0 8.38 0 0 0 0 0 Aan Vandeputte small GA method +973 R4_S_D doublebond_intra_NdNd_pri radadd_intra_csHNd 300-1500 4.52E+12 0.21 0 8.60 0 0 0 0 0 Aan Vandeputte small GA method +974 R4_S_D doublebond_intra_NdNd_pri radadd_intra_csNdNd 300-1500 1.45E+12 0.21 0 7.57 0 0 0 0 0 Aan Vandeputte small GA method +975 R4_S_D doublebond_intra_NdNd_pri radadd_intra_csHCd 300-1500 1.70E+13 0.21 0 17.48 0 0 0 0 0 Aan Vandeputte small GA method +976 R4_S_D doublebond_intra_NdNd_pri radadd_intra_csNdCd 300-1500 1.14E+12 0.21 0 18.42 0 0 0 0 0 Aan Vandeputte small GA method +977 R4_S_D doublebond_intra_NdNd_pri radadd_intra_csHCt 300-1500 3.31E+12 0.21 0 14.09 0 0 0 0 0 Aan Vandeputte small GA method +978 R4_S_D doublebond_intra_NdNd_pri radadd_intra_csNdCt 300-1500 3.48E+12 0.21 0 15.10 0 0 0 0 0 Aan Vandeputte small GA method +979 R4_S_D doublebond_intra_NdNd_pri radadd_intra_cdsingleH 300-1500 1.31E+13 0.21 0 5.81 0 0 0 0 0 Aan Vandeputte small GA method +980 R4_S_D doublebond_intra_HCd_pri radadd_intra_cs2H 300-1500 6.62E+12 0.21 0 7.09 0 0 0 0 0 Aan Vandeputte small GA method +981 R4_S_D doublebond_intra_HCd_pri radadd_intra_csHNd 300-1500 4.42E+13 0.21 0 7.31 0 0 0 0 0 Aan Vandeputte small GA method +982 R4_S_D doublebond_intra_HCd_pri radadd_intra_csNdNd 300-1500 1.41E+13 0.21 0 6.29 0 0 0 0 0 Aan Vandeputte small GA method +983 R4_S_D doublebond_intra_HCd_pri radadd_intra_csHCd 300-1500 1.67E+14 0.21 0 16.19 0 0 0 0 0 Aan Vandeputte small GA method +984 R4_S_D doublebond_intra_HCd_pri radadd_intra_csNdCd 300-1500 1.12E+13 0.21 0 17.14 0 0 0 0 0 Aan Vandeputte small GA method +985 R4_S_D doublebond_intra_HCd_pri radadd_intra_csHCt 300-1500 3.23E+13 0.21 0 12.80 0 0 0 0 0 Aan Vandeputte small GA method +986 R4_S_D doublebond_intra_HCd_pri radadd_intra_csNdCt 300-1500 3.40E+13 0.21 0 13.82 0 0 0 0 0 Aan Vandeputte small GA method +987 R4_S_D doublebond_intra_HCd_pri radadd_intra_cdsingleH 300-1500 1.28E+14 0.21 0 4.53 0 0 0 0 0 Aan Vandeputte small GA method +988 R4_S_D doublebond_intra_NdCd_pri radadd_intra_cs2H 300-1500 2.80E+11 0.21 0 5.83 0 0 0 0 0 Aan Vandeputte small GA method +989 R4_S_D doublebond_intra_NdCd_pri radadd_intra_csHNd 300-1500 1.87E+12 0.21 0 6.05 0 0 0 0 0 Aan Vandeputte small GA method +990 R4_S_D doublebond_intra_NdCd_pri radadd_intra_csNdNd 300-1500 5.98E+11 0.21 0 5.02 0 0 0 0 0 Aan Vandeputte small GA method +991 R4_S_D doublebond_intra_NdCd_pri radadd_intra_csHCd 300-1500 7.05E+12 0.21 0 14.93 0 0 0 0 0 Aan Vandeputte small GA method +992 R4_S_D doublebond_intra_NdCd_pri radadd_intra_csNdCd 300-1500 4.74E+11 0.21 0 15.87 0 0 0 0 0 Aan Vandeputte small GA method +993 R4_S_D doublebond_intra_NdCd_pri radadd_intra_csHCt 300-1500 1.37E+12 0.21 0 11.54 0 0 0 0 0 Aan Vandeputte small GA method +994 R4_S_D doublebond_intra_NdCd_pri radadd_intra_csNdCt 300-1500 1.44E+12 0.21 0 12.55 0 0 0 0 0 Aan Vandeputte small GA method +995 R4_S_D doublebond_intra_NdCd_pri radadd_intra_cdsingleH 300-1500 5.42E+12 0.21 0 3.26 0 0 0 0 0 Aan Vandeputte small GA method +996 R4_S_D doublebond_intra_HCt_pri radadd_intra_cs2H 300-1500 5.07E+11 0.21 0 5.42 0 0 0 0 0 Aan Vandeputte small GA method +997 R4_S_D doublebond_intra_HCt_pri radadd_intra_csHNd 300-1500 3.39E+12 0.21 0 5.64 0 0 0 0 0 Aan Vandeputte small GA method +998 R4_S_D doublebond_intra_HCt_pri radadd_intra_csNdNd 300-1500 1.08E+12 0.21 0 4.61 0 0 0 0 0 Aan Vandeputte small GA method +999 R4_S_D doublebond_intra_HCt_pri radadd_intra_csHCd 300-1500 1.28E+13 0.21 0 14.52 0 0 0 0 0 Aan Vandeputte small GA method +1000 R4_S_D doublebond_intra_HCt_pri radadd_intra_csNdCd 300-1500 8.57E+11 0.21 0 15.46 0 0 0 0 0 Aan Vandeputte small GA method +1001 R4_S_D doublebond_intra_HCt_pri radadd_intra_csHCt 300-1500 2.48E+12 0.21 0 11.13 0 0 0 0 0 Aan Vandeputte small GA method +1002 R4_S_D doublebond_intra_HCt_pri radadd_intra_csNdCt 300-1500 2.61E+12 0.21 0 12.14 0 0 0 0 0 Aan Vandeputte small GA method +1003 R4_S_D doublebond_intra_HCt_pri radadd_intra_cdsingleH 300-1500 9.80E+12 0.21 0 2.85 0 0 0 0 0 Aan Vandeputte small GA method +1004 R4_S_D doublebond_intra_NdCt_pri radadd_intra_cs2H 300-1500 2.95E+11 0.21 0 5.70 0 0 0 0 0 Aan Vandeputte small GA method +1005 R4_S_D doublebond_intra_NdCt_pri radadd_intra_csHNd 300-1500 1.97E+12 0.21 0 5.92 0 0 0 0 0 Aan Vandeputte small GA method +1006 R4_S_D doublebond_intra_NdCt_pri radadd_intra_csNdNd 300-1500 6.30E+11 0.21 0 4.89 0 0 0 0 0 Aan Vandeputte small GA method +1007 R4_S_D doublebond_intra_NdCt_pri radadd_intra_csHCd 300-1500 7.43E+12 0.21 0 14.80 0 0 0 0 0 Aan Vandeputte small GA method +1008 R4_S_D doublebond_intra_NdCt_pri radadd_intra_csNdCd 300-1500 4.99E+11 0.21 0 15.74 0 0 0 0 0 Aan Vandeputte small GA method +1009 R4_S_D doublebond_intra_NdCt_pri radadd_intra_csHCt 300-1500 1.44E+12 0.21 0 11.41 0 0 0 0 0 Aan Vandeputte small GA method +1010 R4_S_D doublebond_intra_NdCt_pri radadd_intra_csNdCt 300-1500 1.52E+12 0.21 0 12.43 0 0 0 0 0 Aan Vandeputte small GA method +1011 R4_S_D doublebond_intra_NdCt_pri radadd_intra_cdsingleH 300-1500 5.71E+12 0.21 0 3.13 0 0 0 0 0 Aan Vandeputte small GA method +1012 R5_SS_D doublebond_intra_2H_pri radadd_intra_cs2H 300-1500 1.52E+10 0.21 0 16.99 0 0 0 0 0 Aan Vandeputte small GA method +1013 R5_SS_D doublebond_intra_2H_pri radadd_intra_csHNd 300-1500 1.02E+11 0.21 0 17.21 0 0 0 0 0 Aan Vandeputte small GA method +1014 R5_SS_D doublebond_intra_2H_pri radadd_intra_csNdNd 300-1500 3.25E+10 0.21 0 16.19 0 0 0 0 0 Aan Vandeputte small GA method +1015 R5_SS_D doublebond_intra_2H_pri radadd_intra_csHCd 300-1500 3.83E+11 0.21 0 26.09 0 0 0 0 0 Aan Vandeputte small GA method +1016 R5_SS_D doublebond_intra_2H_pri radadd_intra_csNdCd 300-1500 2.57E+10 0.21 0 27.03 0 0 0 0 0 Aan Vandeputte small GA method +1017 R5_SS_D doublebond_intra_2H_pri radadd_intra_csHCt 300-1500 7.43E+10 0.21 0 22.70 0 0 0 0 0 Aan Vandeputte small GA method +1018 R5_SS_D doublebond_intra_2H_pri radadd_intra_csNdCt 300-1500 7.82E+10 0.21 0 23.72 0 0 0 0 0 Aan Vandeputte small GA method +1019 R5_SS_D doublebond_intra_2H_pri radadd_intra_cdsingleH 300-1500 2.94E+11 0.21 0 14.42 0 0 0 0 0 Aan Vandeputte small GA method +1020 R5_SS_D doublebond_intra_HNd_pri radadd_intra_cs2H 300-1500 1.60E+11 0.21 0 16.86 0 0 0 0 0 Aan Vandeputte small GA method +1021 R5_SS_D doublebond_intra_HNd_pri radadd_intra_csHNd 300-1500 1.07E+12 0.21 0 17.08 0 0 0 0 0 Aan Vandeputte small GA method +1022 R5_SS_D doublebond_intra_HNd_pri radadd_intra_csNdNd 300-1500 3.41E+11 0.21 0 16.06 0 0 0 0 0 Aan Vandeputte small GA method +1023 R5_SS_D doublebond_intra_HNd_pri radadd_intra_csHCd 300-1500 4.02E+12 0.21 0 25.96 0 0 0 0 0 Aan Vandeputte small GA method +1024 R5_SS_D doublebond_intra_HNd_pri radadd_intra_csNdCd 300-1500 2.70E+11 0.21 0 26.90 0 0 0 0 0 Aan Vandeputte small GA method +1025 R5_SS_D doublebond_intra_HNd_pri radadd_intra_csHCt 300-1500 7.81E+11 0.21 0 22.57 0 0 0 0 0 Aan Vandeputte small GA method +1026 R5_SS_D doublebond_intra_HNd_pri radadd_intra_csNdCt 300-1500 8.22E+11 0.21 0 23.59 0 0 0 0 0 Aan Vandeputte small GA method +1027 R5_SS_D doublebond_intra_HNd_pri radadd_intra_cdsingleH 300-1500 3.09E+12 0.21 0 14.29 0 0 0 0 0 Aan Vandeputte small GA method +1028 R5_SS_D doublebond_intra_NdNd_pri radadd_intra_cs2H 300-1500 2.68E+11 0.21 0 16.59 0 0 0 0 0 Aan Vandeputte small GA method +1029 R5_SS_D doublebond_intra_NdNd_pri radadd_intra_csHNd 300-1500 1.79E+12 0.21 0 16.81 0 0 0 0 0 Aan Vandeputte small GA method +1030 R5_SS_D doublebond_intra_NdNd_pri radadd_intra_csNdNd 300-1500 5.72E+11 0.21 0 15.78 0 0 0 0 0 Aan Vandeputte small GA method +1031 R5_SS_D doublebond_intra_NdNd_pri radadd_intra_csHCd 300-1500 6.75E+12 0.21 0 25.69 0 0 0 0 0 Aan Vandeputte small GA method +1032 R5_SS_D doublebond_intra_NdNd_pri radadd_intra_csNdCd 300-1500 4.53E+11 0.21 0 26.63 0 0 0 0 0 Aan Vandeputte small GA method +1033 R5_SS_D doublebond_intra_NdNd_pri radadd_intra_csHCt 300-1500 1.31E+12 0.21 0 22.30 0 0 0 0 0 Aan Vandeputte small GA method +1034 R5_SS_D doublebond_intra_NdNd_pri radadd_intra_csNdCt 300-1500 1.38E+12 0.21 0 23.31 0 0 0 0 0 Aan Vandeputte small GA method +1035 R5_SS_D doublebond_intra_NdNd_pri radadd_intra_cdsingleH 300-1500 5.18E+12 0.21 0 14.02 0 0 0 0 0 Aan Vandeputte small GA method +1036 R5_SS_D doublebond_intra_HCd_pri radadd_intra_cs2H 300-1500 2.62E+12 0.21 0 15.30 0 0 0 0 0 Aan Vandeputte small GA method +1037 R5_SS_D doublebond_intra_HCd_pri radadd_intra_csHNd 300-1500 1.75E+13 0.21 0 15.52 0 0 0 0 0 Aan Vandeputte small GA method +1038 R5_SS_D doublebond_intra_HCd_pri radadd_intra_csNdNd 300-1500 5.59E+12 0.21 0 14.50 0 0 0 0 0 Aan Vandeputte small GA method +1039 R5_SS_D doublebond_intra_HCd_pri radadd_intra_csHCd 300-1500 6.60E+13 0.21 0 24.40 0 0 0 0 0 Aan Vandeputte small GA method +1040 R5_SS_D doublebond_intra_HCd_pri radadd_intra_csNdCd 300-1500 4.43E+12 0.21 0 25.34 0 0 0 0 0 Aan Vandeputte small GA method +1041 R5_SS_D doublebond_intra_HCd_pri radadd_intra_csHCt 300-1500 1.28E+13 0.21 0 21.01 0 0 0 0 0 Aan Vandeputte small GA method +1042 R5_SS_D doublebond_intra_HCd_pri radadd_intra_csNdCt 300-1500 1.35E+13 0.21 0 22.03 0 0 0 0 0 Aan Vandeputte small GA method +1043 R5_SS_D doublebond_intra_HCd_pri radadd_intra_cdsingleH 300-1500 5.07E+13 0.21 0 12.73 0 0 0 0 0 Aan Vandeputte small GA method +1044 R5_SS_D doublebond_intra_NdCd_pri radadd_intra_cs2H 300-1500 1.11E+11 0.21 0 14.04 0 0 0 0 0 Aan Vandeputte small GA method +1045 R5_SS_D doublebond_intra_NdCd_pri radadd_intra_csHNd 300-1500 7.41E+11 0.21 0 14.26 0 0 0 0 0 Aan Vandeputte small GA method +1046 R5_SS_D doublebond_intra_NdCd_pri radadd_intra_csNdNd 300-1500 2.37E+11 0.21 0 13.23 0 0 0 0 0 Aan Vandeputte small GA method +1047 R5_SS_D doublebond_intra_NdCd_pri radadd_intra_csHCd 300-1500 2.79E+12 0.21 0 23.14 0 0 0 0 0 Aan Vandeputte small GA method +1048 R5_SS_D doublebond_intra_NdCd_pri radadd_intra_csNdCd 300-1500 1.87E+11 0.21 0 24.08 0 0 0 0 0 Aan Vandeputte small GA method +1049 R5_SS_D doublebond_intra_NdCd_pri radadd_intra_csHCt 300-1500 5.42E+11 0.21 0 19.75 0 0 0 0 0 Aan Vandeputte small GA method +1050 R5_SS_D doublebond_intra_NdCd_pri radadd_intra_csNdCt 300-1500 5.70E+11 0.21 0 20.76 0 0 0 0 0 Aan Vandeputte small GA method +1051 R5_SS_D doublebond_intra_NdCd_pri radadd_intra_cdsingleH 300-1500 2.14E+12 0.21 0 11.47 0 0 0 0 0 Aan Vandeputte small GA method +1052 R5_SS_D doublebond_intra_HCt_pri radadd_intra_cs2H 300-1500 2.01E+11 0.21 0 13.63 0 0 0 0 0 Aan Vandeputte small GA method +1053 R5_SS_D doublebond_intra_HCt_pri radadd_intra_csHNd 300-1500 1.34E+12 0.21 0 13.85 0 0 0 0 0 Aan Vandeputte small GA method +1054 R5_SS_D doublebond_intra_HCt_pri radadd_intra_csNdNd 300-1500 4.28E+11 0.21 0 12.82 0 0 0 0 0 Aan Vandeputte small GA method +1055 R5_SS_D doublebond_intra_HCt_pri radadd_intra_csHCd 300-1500 5.05E+12 0.21 0 22.73 0 0 0 0 0 Aan Vandeputte small GA method +1056 R5_SS_D doublebond_intra_HCt_pri radadd_intra_csNdCd 300-1500 3.39E+11 0.21 0 23.67 0 0 0 0 0 Aan Vandeputte small GA method +1057 R5_SS_D doublebond_intra_HCt_pri radadd_intra_csHCt 300-1500 9.80E+11 0.21 0 19.34 0 0 0 0 0 Aan Vandeputte small GA method +1058 R5_SS_D doublebond_intra_HCt_pri radadd_intra_csNdCt 300-1500 1.03E+12 0.21 0 20.35 0 0 0 0 0 Aan Vandeputte small GA method +1059 R5_SS_D doublebond_intra_HCt_pri radadd_intra_cdsingleH 300-1500 3.88E+12 0.21 0 11.06 0 0 0 0 0 Aan Vandeputte small GA method +1060 R5_SS_D doublebond_intra_NdCt_pri radadd_intra_cs2H 300-1500 1.17E+11 0.21 0 13.91 0 0 0 0 0 Aan Vandeputte small GA method +1061 R5_SS_D doublebond_intra_NdCt_pri radadd_intra_csHNd 300-1500 7.81E+11 0.21 0 14.13 0 0 0 0 0 Aan Vandeputte small GA method +1062 R5_SS_D doublebond_intra_NdCt_pri radadd_intra_csNdNd 300-1500 2.49E+11 0.21 0 13.10 0 0 0 0 0 Aan Vandeputte small GA method +1063 R5_SS_D doublebond_intra_NdCt_pri radadd_intra_csHCd 300-1500 2.94E+12 0.21 0 23.01 0 0 0 0 0 Aan Vandeputte small GA method +1064 R5_SS_D doublebond_intra_NdCt_pri radadd_intra_csNdCd 300-1500 1.98E+11 0.21 0 23.95 0 0 0 0 0 Aan Vandeputte small GA method +1065 R5_SS_D doublebond_intra_NdCt_pri radadd_intra_csHCt 300-1500 5.71E+11 0.21 0 19.62 0 0 0 0 0 Aan Vandeputte small GA method +1066 R5_SS_D doublebond_intra_NdCt_pri radadd_intra_csNdCt 300-1500 6.01E+11 0.21 0 20.64 0 0 0 0 0 Aan Vandeputte small GA method +1067 R5_SS_D doublebond_intra_NdCt_pri radadd_intra_cdsingleH 300-1500 2.26E+12 0.21 0 11.34 0 0 0 0 0 Aan Vandeputte small GA method +1068 R7_SSSS_D doublebond_intra_2H_pri radadd_intra_cs2H 300-1500 1.71E+09 0.21 0 8.75 0 0 0 0 0 Aan Vandeputte small GA method +1069 R7_SSSS_D doublebond_intra_2H_pri radadd_intra_csHNd 300-1500 1.14E+10 0.21 0 8.97 0 0 0 0 0 Aan Vandeputte small GA method +1070 R7_SSSS_D doublebond_intra_2H_pri radadd_intra_csNdNd 300-1500 3.65E+09 0.21 0 7.95 0 0 0 0 0 Aan Vandeputte small GA method +1071 R7_SSSS_D doublebond_intra_2H_pri radadd_intra_csHCd 300-1500 4.31E+10 0.21 0 17.85 0 0 0 0 0 Aan Vandeputte small GA method +1072 R7_SSSS_D doublebond_intra_2H_pri radadd_intra_csNdCd 300-1500 2.89E+09 0.21 0 18.79 0 0 0 0 0 Aan Vandeputte small GA method +1073 R7_SSSS_D doublebond_intra_2H_pri radadd_intra_csHCt 300-1500 8.36E+09 0.21 0 14.46 0 0 0 0 0 Aan Vandeputte small GA method +1074 R7_SSSS_D doublebond_intra_2H_pri radadd_intra_csNdCt 300-1500 8.80E+09 0.21 0 15.48 0 0 0 0 0 Aan Vandeputte small GA method +1075 R7_SSSS_D doublebond_intra_2H_pri radadd_intra_cdsingleH 300-1500 3.31E+10 0.21 0 6.18 0 0 0 0 0 Aan Vandeputte small GA method +1076 R7_SSSS_D doublebond_intra_HNd_pri radadd_intra_cs2H 300-1500 1.80E+10 0.21 0 8.62 0 0 0 0 0 Aan Vandeputte small GA method +1077 R7_SSSS_D doublebond_intra_HNd_pri radadd_intra_csHNd 300-1500 1.20E+11 0.21 0 8.84 0 0 0 0 0 Aan Vandeputte small GA method +1078 R7_SSSS_D doublebond_intra_HNd_pri radadd_intra_csNdNd 300-1500 3.84E+10 0.21 0 7.82 0 0 0 0 0 Aan Vandeputte small GA method +1079 R7_SSSS_D doublebond_intra_HNd_pri radadd_intra_csHCd 300-1500 4.53E+11 0.21 0 17.72 0 0 0 0 0 Aan Vandeputte small GA method +1080 R7_SSSS_D doublebond_intra_HNd_pri radadd_intra_csNdCd 300-1500 3.04E+10 0.21 0 18.66 0 0 0 0 0 Aan Vandeputte small GA method +1081 R7_SSSS_D doublebond_intra_HNd_pri radadd_intra_csHCt 300-1500 8.78E+10 0.21 0 14.33 0 0 0 0 0 Aan Vandeputte small GA method +1082 R7_SSSS_D doublebond_intra_HNd_pri radadd_intra_csNdCt 300-1500 9.24E+10 0.21 0 15.35 0 0 0 0 0 Aan Vandeputte small GA method +1083 R7_SSSS_D doublebond_intra_HNd_pri radadd_intra_cdsingleH 300-1500 3.48E+11 0.21 0 6.05 0 0 0 0 0 Aan Vandeputte small GA method +1084 R7_SSSS_D doublebond_intra_NdNd_pri radadd_intra_cs2H 300-1500 3.01E+10 0.21 0 8.35 0 0 0 0 0 Aan Vandeputte small GA method +1085 R7_SSSS_D doublebond_intra_NdNd_pri radadd_intra_csHNd 300-1500 2.01E+11 0.21 0 8.57 0 0 0 0 0 Aan Vandeputte small GA method +1086 R7_SSSS_D doublebond_intra_NdNd_pri radadd_intra_csNdNd 300-1500 6.43E+10 0.21 0 7.54 0 0 0 0 0 Aan Vandeputte small GA method +1087 R7_SSSS_D doublebond_intra_NdNd_pri radadd_intra_csHCd 300-1500 7.59E+11 0.21 0 17.45 0 0 0 0 0 Aan Vandeputte small GA method +1088 R7_SSSS_D doublebond_intra_NdNd_pri radadd_intra_csNdCd 300-1500 5.09E+10 0.21 0 18.39 0 0 0 0 0 Aan Vandeputte small GA method +1089 R7_SSSS_D doublebond_intra_NdNd_pri radadd_intra_csHCt 300-1500 1.47E+11 0.21 0 14.06 0 0 0 0 0 Aan Vandeputte small GA method +1090 R7_SSSS_D doublebond_intra_NdNd_pri radadd_intra_csNdCt 300-1500 1.55E+11 0.21 0 15.07 0 0 0 0 0 Aan Vandeputte small GA method +1091 R7_SSSS_D doublebond_intra_NdNd_pri radadd_intra_cdsingleH 300-1500 5.83E+11 0.21 0 5.78 0 0 0 0 0 Aan Vandeputte small GA method +1092 R7_SSSS_D doublebond_intra_HCd_pri radadd_intra_cs2H 300-1500 2.95E+11 0.21 0 7.06 0 0 0 0 0 Aan Vandeputte small GA method +1093 R7_SSSS_D doublebond_intra_HCd_pri radadd_intra_csHNd 300-1500 1.97E+12 0.21 0 7.28 0 0 0 0 0 Aan Vandeputte small GA method +1094 R7_SSSS_D doublebond_intra_HCd_pri radadd_intra_csNdNd 300-1500 6.29E+11 0.21 0 6.26 0 0 0 0 0 Aan Vandeputte small GA method +1095 R7_SSSS_D doublebond_intra_HCd_pri radadd_intra_csHCd 300-1500 7.42E+12 0.21 0 16.16 0 0 0 0 0 Aan Vandeputte small GA method +1096 R7_SSSS_D doublebond_intra_HCd_pri radadd_intra_csNdCd 300-1500 4.98E+11 0.21 0 17.10 0 0 0 0 0 Aan Vandeputte small GA method +1097 R7_SSSS_D doublebond_intra_HCd_pri radadd_intra_csHCt 300-1500 1.44E+12 0.21 0 12.77 0 0 0 0 0 Aan Vandeputte small GA method +1098 R7_SSSS_D doublebond_intra_HCd_pri radadd_intra_csNdCt 300-1500 1.51E+12 0.21 0 13.79 0 0 0 0 0 Aan Vandeputte small GA method +1099 R7_SSSS_D doublebond_intra_HCd_pri radadd_intra_cdsingleH 300-1500 5.70E+12 0.21 0 4.50 0 0 0 0 0 Aan Vandeputte small GA method +1100 R7_SSSS_D doublebond_intra_NdCd_pri radadd_intra_cs2H 300-1500 1.25E+10 0.21 0 5.80 0 0 0 0 0 Aan Vandeputte small GA method +1101 R7_SSSS_D doublebond_intra_NdCd_pri radadd_intra_csHNd 300-1500 8.34E+10 0.21 0 6.02 0 0 0 0 0 Aan Vandeputte small GA method +1102 R7_SSSS_D doublebond_intra_NdCd_pri radadd_intra_csNdNd 300-1500 2.66E+10 0.21 0 4.99 0 0 0 0 0 Aan Vandeputte small GA method +1103 R7_SSSS_D doublebond_intra_NdCd_pri radadd_intra_csHCd 300-1500 3.14E+11 0.21 0 14.90 0 0 0 0 0 Aan Vandeputte small GA method +1104 R7_SSSS_D doublebond_intra_NdCd_pri radadd_intra_csNdCd 300-1500 2.11E+10 0.21 0 15.84 0 0 0 0 0 Aan Vandeputte small GA method +1105 R7_SSSS_D doublebond_intra_NdCd_pri radadd_intra_csHCt 300-1500 6.09E+10 0.21 0 11.51 0 0 0 0 0 Aan Vandeputte small GA method +1106 R7_SSSS_D doublebond_intra_NdCd_pri radadd_intra_csNdCt 300-1500 6.41E+10 0.21 0 12.52 0 0 0 0 0 Aan Vandeputte small GA method +1107 R7_SSSS_D doublebond_intra_NdCd_pri radadd_intra_cdsingleH 300-1500 2.41E+11 0.21 0 3.23 0 0 0 0 0 Aan Vandeputte small GA method +1108 R7_SSSS_D doublebond_intra_HCt_pri radadd_intra_cs2H 300-1500 2.25E+10 0.21 0 5.39 0 0 0 0 0 Aan Vandeputte small GA method +1109 R7_SSSS_D doublebond_intra_HCt_pri radadd_intra_csHNd 300-1500 1.51E+11 0.21 0 5.61 0 0 0 0 0 Aan Vandeputte small GA method +1110 R7_SSSS_D doublebond_intra_HCt_pri radadd_intra_csNdNd 300-1500 4.82E+10 0.21 0 4.58 0 0 0 0 0 Aan Vandeputte small GA method +1111 R7_SSSS_D doublebond_intra_HCt_pri radadd_intra_csHCd 300-1500 5.68E+11 0.21 0 14.49 0 0 0 0 0 Aan Vandeputte small GA method +1112 R7_SSSS_D doublebond_intra_HCt_pri radadd_intra_csNdCd 300-1500 3.81E+10 0.21 0 15.43 0 0 0 0 0 Aan Vandeputte small GA method +1113 R7_SSSS_D doublebond_intra_HCt_pri radadd_intra_csHCt 300-1500 1.10E+11 0.21 0 11.10 0 0 0 0 0 Aan Vandeputte small GA method +1114 R7_SSSS_D doublebond_intra_HCt_pri radadd_intra_csNdCt 300-1500 1.16E+11 0.21 0 12.11 0 0 0 0 0 Aan Vandeputte small GA method +1115 R7_SSSS_D doublebond_intra_HCt_pri radadd_intra_cdsingleH 300-1500 4.36E+11 0.21 0 2.82 0 0 0 0 0 Aan Vandeputte small GA method +1116 R7_SSSS_D doublebond_intra_NdCt_pri radadd_intra_cs2H 300-1500 1.31E+10 0.21 0 5.67 0 0 0 0 0 Aan Vandeputte small GA method +1117 R7_SSSS_D doublebond_intra_NdCt_pri radadd_intra_csHNd 300-1500 8.78E+10 0.21 0 5.89 0 0 0 0 0 Aan Vandeputte small GA method +1118 R7_SSSS_D doublebond_intra_NdCt_pri radadd_intra_csNdNd 300-1500 2.81E+10 0.21 0 4.86 0 0 0 0 0 Aan Vandeputte small GA method +1119 R7_SSSS_D doublebond_intra_NdCt_pri radadd_intra_csHCd 300-1500 3.31E+11 0.21 0 14.77 0 0 0 0 0 Aan Vandeputte small GA method +1120 R7_SSSS_D doublebond_intra_NdCt_pri radadd_intra_csNdCd 300-1500 2.22E+10 0.21 0 15.71 0 0 0 0 0 Aan Vandeputte small GA method +1121 R7_SSSS_D doublebond_intra_NdCt_pri radadd_intra_csHCt 300-1500 6.42E+10 0.21 0 11.38 0 0 0 0 0 Aan Vandeputte small GA method +1122 R7_SSSS_D doublebond_intra_NdCt_pri radadd_intra_csNdCt 300-1500 6.75E+10 0.21 0 12.40 0 0 0 0 0 Aan Vandeputte small GA method +1123 R7_SSSS_D doublebond_intra_NdCt_pri radadd_intra_cdsingleH 300-1500 2.54E+11 0.21 0 3.10 0 0 0 0 0 Aan Vandeputte small GA method + + diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/reactionAdjList.txt index b69b3cd462..405d313981 100644 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/reactionAdjList.txt @@ -1,11 +1,22 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 31, 2003 // +// // +////////////////////////////////////////////////////// + + +// f27 Intra radical addition to a double/triple bond to form an exo-cyclic radical + Rn -> RnCycle forward -reverse: Intra_R_Add_Exocyclic_reverse +reverse(f28): Ring_Open_Exo_Cycli_Radical Actions 1 -(1) CHANGE_BOND {*2,-1,*3} -(2) FORM_BOND {*1,S,*2} -(3) LOSE_RADICAL {*1,1} -(4) GAIN_RADICAL {*3,1} +(1) CHANGE_BOND {*2,-1,*3} +(2) FORM_BOND {*1,S,*2} +(2) LOSE_RADICAL {*1,1} +(3) GAIN_RADICAL {*3,1} diff --git a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/tree.txt b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/tree.txt index 09727e23db..1661027678 100644 --- a/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/tree.txt +++ b/output/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/tree.txt @@ -1,9 +1,7 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Intra_R_Add_Exocyclic tree -// -//////////////////////////////////////////////////////////////////////////////// +// intramolecular addition to form an exo radical +//R(.)()nR'<->R" ---->R()nR'<->(-1)R"(.) +// f27_intramolecular addition to form exocyclic radical L1: Rn L2: R4 L3: R4_S @@ -195,6 +193,7 @@ L1: Rn L4: R7_SBBS_D L4: R7_SBBS_T L4: R7_SBBS_CO + L1: multiplebond_intra L2: doublebond_intra L3: doublebond_intra_2H @@ -207,6 +206,8 @@ L1: multiplebond_intra L4: doublebond_intra_HNd_secDe L3: doublebond_intra_HDe L4: doublebond_intra_HDe_pri + L5: doublebond_intra_HCd_pri + L5: doublebond_intra_HCt_pri L4: doublebond_intra_HDe_secNd L4: doublebond_intra_HDe_secDe L3: doublebond_intra_NdNd @@ -215,12 +216,14 @@ L1: multiplebond_intra L4: doublebond_intra_NdNd_secDe L3: doublebond_intra_NdDe L4: doublebond_intra_NdDe_pri + L5: doublebond_intra_NdCd_pri + L5: doublebond_intra_NdCt_pri L4: doublebond_intra_NdDe_secNd L4: doublebond_intra_NdDe_secDe L3: doublebond_intra_DeDe L4: doublebond_intra_DeDe_pri L4: doublebond_intra_DeDe_secNd - L4: doublebond_intra_DeDe_secDe + L4: doublebond_intra_DeDe_secDe L2: triplebond_intra L3: triplebond_intra_H L3: triplebond_intra_Nd @@ -229,20 +232,25 @@ L1: multiplebond_intra L3: carbonylbond_intra_H L3: carbonylbond_intra_Nd L3: carbonylbond_intra_De + L1: radadd_intra L2: radadd_intra_cs L3: radadd_intra_cs2H L3: radadd_intra_csHNd L3: radadd_intra_csHDe + L4: radadd_intra_csHCd + L4: radadd_intra_csHCt L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe + L4: radadd_intra_csNdCd + L4: radadd_intra_csNdCt L3: radadd_intra_csDeDe - L2: radadd_intra_O - L2: radadd_intra_Cb L2: radadd_intra_cdsingle L3: radadd_intra_cdsingleH L3: radadd_intra_cdsingleNd L3: radadd_intra_cdsingleDe L2: radadd_intra_cddouble L2: radadd_intra_CO + L2: radadd_intra_O + L2: radadd_intra_Cb L2: radadd_intra_Ct diff --git a/output/RMG_database/kinetics_groups/Korcek_step1/dictionary.txt b/output/RMG_database/kinetics_groups/Korcek_step1/dictionary.txt new file mode 100644 index 0000000000..bf46f93eaa --- /dev/null +++ b/output/RMG_database/kinetics_groups/Korcek_step1/dictionary.txt @@ -0,0 +1,15 @@ +// Created by Amrit Jalan, December 27, 2011 + +RCH(OOH)CH2C(O)R' +1 C 0 {2,S} {9,S} {4,S} {7,S} +2 C 0 {1,S} {3,S} {11,S} {12,S} +3 *4 C 0 {2,S} {6,D} {8,S} +4 O 0 {1,S} {5,S} +5 *1 O 0 {4,S} {10,S} +6 *3 O 0 {3,D} +7 R 0 {1,S} +8 R 0 {3,S} +9 H 0 {1,S} +10 *2 H 0 {5,S} +11 H 0 {2,S} +12 H 0 {2,S} \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/Korcek_step1/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/Korcek_step1/forbiddenGroups.txt new file mode 100644 index 0000000000..2d02b45c6d --- /dev/null +++ b/output/RMG_database/kinetics_groups/Korcek_step1/forbiddenGroups.txt @@ -0,0 +1,5 @@ +O4 +1 O 1 {2,S} +2 *1 O 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 O 1 {3,S} diff --git a/output/RMG_database/kinetics_groups/Korcek_step1/rateLibrary.txt b/output/RMG_database/kinetics_groups/Korcek_step1/rateLibrary.txt new file mode 100644 index 0000000000..8121ae1dbd --- /dev/null +++ b/output/RMG_database/kinetics_groups/Korcek_step1/rateLibrary.txt @@ -0,0 +1,8 @@ +//Rate rule for cyclization of HOOQ=O species by Amrit Jalan, December 27, 2011 + +// Define key word for format of the rate: either Arrhenius or Arrhenius_EP +Arrhenius_EP + +//No. Y_rad_1 Temp. A n a E0 DA Dn Da DE0 Rank Comments +//1. RCH(OOH)CH2C(O)R' 300-1500 4.96e-12 6.06 0 18.71 0 0 0 0 0 CanTherm calculations using F12-QZ energies for reactants and TS. b3lyp/cbsb7 rotor potentials for HOOQ=O were used. +1. RCH(OOH)CH2C(O)R' 300-1500 2.10e-12 6.17 0 19.20 0 0 0 0 0 CanTherm calculations using F12-QZ energies for reactants and TS. b3lyp/cbsb7 rotor potentials for HOOQ=O were used. diff --git a/output/RMG_database/kinetics_groups/Korcek_step1/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Korcek_step1/reactionAdjList.txt new file mode 100644 index 0000000000..f3e539fac5 --- /dev/null +++ b/output/RMG_database/kinetics_groups/Korcek_step1/reactionAdjList.txt @@ -0,0 +1,26 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Amrit Jalan, December 27, 2011 // +// // +////////////////////////////////////////////////////// +// O -- O +// | | +// Korcek Reaction Step 1, cyclization of HOOQ=O: RCH(OOH)CH2C(O)R' = RCH C(OH)R' +// \ / +// CH2 + +RCH(OOH)CH2C(O)R' -> cyclic_peroxide + +forward +reverse: cyclic_peroxide_ringopening + +Actions 1 +(1) BREAK_BOND {*1,S,*2} +(2) CHANGE_BOND {*3,-1,*4} +(3) FORM_BOND {*2,S,*3} +(4) FORM_BOND {*1,S,*4} + + + diff --git a/output/RMG_database/kinetics_groups/Korcek_step1/tree.txt b/output/RMG_database/kinetics_groups/Korcek_step1/tree.txt new file mode 100644 index 0000000000..c849091d16 --- /dev/null +++ b/output/RMG_database/kinetics_groups/Korcek_step1/tree.txt @@ -0,0 +1,5 @@ +//Amrit Jalan, October 18, 2010 +// Korcek rxn 7 for the formation of acids and methyl ketones from alpha-gamma hydroperoxy ketones + +L1: RCH(OOH)CH2C(O)R' + diff --git a/output/RMG_database/kinetics_groups/Korcek_step2/dictionary.txt b/output/RMG_database/kinetics_groups/Korcek_step2/dictionary.txt new file mode 100644 index 0000000000..4504340dd9 --- /dev/null +++ b/output/RMG_database/kinetics_groups/Korcek_step2/dictionary.txt @@ -0,0 +1,15 @@ +// Created by Amrit Jalan, December 27, 2011 + +C1(R)(H)(O[OC3(OH)(R')]C2) +1 *1 C 0 {2,S} {9,S} {4,S} {7,S} +2 *2 C 0 {1,S} {3,S} {11,S} {12,S} +3 *3 C 0 {2,S} {5,S} {6,S} {8,S} +4 *5 O 0 {1,S} {5,S} +5 *4 O 0 {4,S} {3,S} +6 O 0 {3,S} {10,S} +7 R 0 {1,S} +8 R 0 {3,S} +9 *6 H 0 {1,S} +10 H 0 {6,S} +11 H 0 {2,S} +12 H 0 {2,S} \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/Korcek_step2/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/Korcek_step2/forbiddenGroups.txt new file mode 100644 index 0000000000..2d02b45c6d --- /dev/null +++ b/output/RMG_database/kinetics_groups/Korcek_step2/forbiddenGroups.txt @@ -0,0 +1,5 @@ +O4 +1 O 1 {2,S} +2 *1 O 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 O 1 {3,S} diff --git a/output/RMG_database/kinetics_groups/Korcek_step2/rateLibrary.txt b/output/RMG_database/kinetics_groups/Korcek_step2/rateLibrary.txt new file mode 100644 index 0000000000..3cdf1090cd --- /dev/null +++ b/output/RMG_database/kinetics_groups/Korcek_step2/rateLibrary.txt @@ -0,0 +1,7 @@ +//Rate rule for cyclization of HOOQ=O species by Amrit Jalan, December 27, 2011 + +// Define key word for format of the rate: either Arrhenius or Arrhenius_EP +Arrhenius_EP + +//No. Y_rad_1 Temp. A n a E0 DA Dn Da DE0 Rank Comments +1. C1(R)(H)(O[OC3(OH)(R')]C2) 300-1500 3.00e+09 1.38 0 34.40 0 0 0 0 0 CanTherm calculations using F12-QZ energies for reactants and TS. OH rotor potentials for cyclic peroxide obtained at th3 b3lyp/cbsb7 level of theory diff --git a/output/RMG_database/kinetics_groups/Korcek_step2/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Korcek_step2/reactionAdjList.txt new file mode 100644 index 0000000000..23ef2b8721 --- /dev/null +++ b/output/RMG_database/kinetics_groups/Korcek_step2/reactionAdjList.txt @@ -0,0 +1,28 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Amrit Jalan, December 27, 2011 // +// // +////////////////////////////////////////////////////// +// O -- O +// | | +// Korcek Reaction Step 1, cyclization of HOOQ=O: RCH(OOH)CH2C(O)R' = RCH C(OH)R' +// \ / +// CH2 + +C1(R)(H)(O[OC3(OH)(R')]C2) -> C1(R)(O)(C2) + C3(OH)(O)(R') + +forward +reverse: none + +Actions 1 +(1) BREAK_BOND {*1,S,*6} +(2) BREAK_BOND {*4,S,*5} +(3) BREAK_BOND {*2,S,*3} +(4) CHANGE_BOND {*3,1,*4} +(5) CHANGE_BOND {*1,1,*5} +(3) FORM_BOND {*2,S,*6} + + + diff --git a/output/RMG_database/kinetics_groups/Korcek_step2/tree.txt b/output/RMG_database/kinetics_groups/Korcek_step2/tree.txt new file mode 100644 index 0000000000..0ff136e7d9 --- /dev/null +++ b/output/RMG_database/kinetics_groups/Korcek_step2/tree.txt @@ -0,0 +1,5 @@ +//Amrit Jalan, October 18, 2010 +// Korcek rxn 7 for the formation of acids and methyl ketones from alpha-gamma hydroperoxy ketones + +L1: C1(R)(H)(O[OC3(OH)(R')]C2) + diff --git a/output/RMG_database/kinetics_groups/Oa_R_Recombination/comments.rst b/output/RMG_database/kinetics_groups/Oa_R_Recombination/comments.rst deleted file mode 100644 index 07c2ec3176..0000000000 --- a/output/RMG_database/kinetics_groups/Oa_R_Recombination/comments.rst +++ /dev/null @@ -1,10 +0,0 @@ -------- -General -------- - - ------- -1000 ------- - - diff --git a/output/RMG_database/kinetics_groups/Oa_R_Recombination/dictionary.txt b/output/RMG_database/kinetics_groups/Oa_R_Recombination/dictionary.txt index d4c0fb8f85..70b2471a17 100755 --- a/output/RMG_database/kinetics_groups/Oa_R_Recombination/dictionary.txt +++ b/output/RMG_database/kinetics_groups/Oa_R_Recombination/dictionary.txt @@ -1,272 +1,265 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Oa_R_Recombination dictionary -// -//////////////////////////////////////////////////////////////////////////////// +// Oa_Radical Recombination +// JS, July, 22, 2003 -H_rad -1 *1 H 1 - -Ct_rad -1 *1 C 1 {2,T} -2 C 0 {1,T} - -O_rad -1 *1 O 1 {2,S} -2 R 0 {1,S} - -O_pri_rad -1 *1 O 1 {2,S} -2 H 0 {1,S} - -O_sec_rad -1 *1 O 1 {2,S} -2 R!H 0 {1,S} - -O_rad/NonDe -1 *1 O 1 {2,S} -2 {Cs,O} 0 {1,S} - -O_rad/OneDe -1 *1 O 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} - -Cd_rad -1 *1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R 0 {1,S} - -Cd_pri_rad -1 *1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} - -Cd_sec_rad -1 *1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R!H 0 {1,S} - -Cd_rad/NonDe -1 *1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cs,O} 0 {1,S} - -Cd_rad/OneDe -1 *1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} - -Cb_rad -1 *1 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} - -CO_rad -1 *1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R 0 {1,S} - -CO_pri_rad -1 *1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} - -CO_sec_rad -1 *1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H 0 {1,S} - -CO_rad/NonDe -1 *1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O} 0 {1,S} +Y_rad +1 *1 R 1 -CO_rad/OneDe -1 *1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} +H_rad +1 *1 H 1 Cs_rad -1 *1 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} C_methyl -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} C_pri_rad -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} C_rad/H2/Cs -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} C_rad/H2/Cd -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} C_rad/H2/Ct -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} C_rad/H2/Cb -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} C_rad/H2/CO -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} C_rad/H2/O -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} C_sec_rad -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} C_rad/H/NonDeC -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/H/NonDeO -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/H/CsO -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 O 0 {1,S} C_rad/H/O2 -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} C_rad/H/OneDe -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/H/OneDeC -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} C_rad/H/OneDeO -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} C_rad/H/TwoDe -1 *1 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} C_ter_rad -1 *1 C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {R!H} 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} C_rad/NonDeC -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cs,O} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/Cs3 -1 *1 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/NDMustO -1 *1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 O 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/OneDe -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/Cs2 -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/ODMustO -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/TwoDe -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/Cs -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} C_rad/TDMustO -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} C_rad/ThreeDe -1 *1 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} -Y_rad -1 *1 R 1 +Cd_rad +1 *1 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 R 0 {1,S} -Oa -1 *2 O 2T +Cd_pri_rad +1 *1 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 H 0 {1,S} + +Cd_sec_rad +1 *1 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {R!H} 0 {1,S} + +Cd_rad/NonDe +1 *1 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {Cs,O} 0 {1,S} + +Cd_rad/OneDe +1 *1 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +Ct_rad +1 *1 C 1 {2,T} +2 C 0 {1,T} + +Cb_rad +1 *1 Cb 1 {2,B}, {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} + +CO_rad +1 *1 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 R 0 {1,S} + +CO_pri_rad +1 *1 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 H 0 {1,S} -YO. -1 *1 R 0 {2,S} -2 *2 O 1 {1,S} +CO_sec_rad +1 *1 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {R!H} 0 {1,S} + +CO_rad/NonDe +1 *1 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cs,O} 0 {1,S} + +CO_rad/OneDe +1 *1 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +O_rad +1 *1 O 1 {2,S} +2 R 0 {1,S} + +O_pri_rad +1 *1 O 1 {2,S} +2 H 0 {1,S} + +O_sec_rad +1 *1 O 1 {2,S} +2 {R!H} 0 {1,S} + +O_rad/NonDe +1 *1 O 1 {2,S} +2 {Cs,O} 0 {1,S} + +O_rad/OneDe +1 *1 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +Oa +1 *2 O 2T diff --git a/output/RMG_database/kinetics_groups/Oa_R_Recombination/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/Oa_R_Recombination/forbiddenGroups.txt index 3c4b639229..67dc3cc06a 100644 --- a/output/RMG_database/kinetics_groups/Oa_R_Recombination/forbiddenGroups.txt +++ b/output/RMG_database/kinetics_groups/Oa_R_Recombination/forbiddenGroups.txt @@ -1,10 +1,3 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// dictionary -// -//////////////////////////////////////////////////////////////////////////////// - O2_birad -1 *1 O 1 {2,S} -2 O 1 {1,S} - +1 *1 O 1 {2,S} +2 O 1 {1,S} diff --git a/output/RMG_database/kinetics_groups/Oa_R_Recombination/rateLibrary.txt b/output/RMG_database/kinetics_groups/Oa_R_Recombination/rateLibrary.txt index 70260b5298..63cc8c323f 100755 --- a/output/RMG_database/kinetics_groups/Oa_R_Recombination/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/Oa_R_Recombination/rateLibrary.txt @@ -1,4 +1,8 @@ -// The format for the data in this rate library +// Oa recomb with R. +// JS, July,22, 2003 + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -1000 Y_rad Oa 300-1500 1.00e+13 0.00 0.00 0.00 0 0 0 0 2 +//No. Y_rad Oa Temp. A N a E0 DA Dn Da DE0 Rank +1000 Y_rad Oa 300-1500 1E13 0 0 0 0 0 0 0 2 diff --git a/output/RMG_database/kinetics_groups/Oa_R_Recombination/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Oa_R_Recombination/reactionAdjList.txt index 5364d7f118..13442a5bb1 100755 --- a/output/RMG_database/kinetics_groups/Oa_R_Recombination/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/Oa_R_Recombination/reactionAdjList.txt @@ -1,10 +1,21 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jul 22, 2003 // +// // +////////////////////////////////////////////////////// + + +// Oa Radical Recombination + Y_rad + Oa -> YO. forward -reverse: Oa_R_Recombination_reverse +reverse(f08): RO_Bond_Dissociation Actions 1 -(1) FORM_BOND {*1,S,*2} -(2) LOSE_RADICAL {*1,1} -(3) LOSE_RADICAL {*2,1} +(1) FORM_BOND {*1,S,*2} +(2) LOSE_RADICAL {*1,1} +(3) LOSE_RADICAL {*2,1} diff --git a/output/RMG_database/kinetics_groups/Oa_R_Recombination/tree.txt b/output/RMG_database/kinetics_groups/Oa_R_Recombination/tree.txt index b692fb9b3a..0935c1cca3 100755 --- a/output/RMG_database/kinetics_groups/Oa_R_Recombination/tree.txt +++ b/output/RMG_database/kinetics_groups/Oa_R_Recombination/tree.txt @@ -1,55 +1,54 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Oa_R_Recombination tree -// -//////////////////////////////////////////////////////////////////////////////// +// Oa_Radical Recombination +// JS, July, 22, 2003 L1: Y_rad - L2: H_rad - L2: Ct_rad - L2: O_rad - L3: O_pri_rad - L3: O_sec_rad - L4: O_rad/NonDe - L4: O_rad/OneDe - L2: Cd_rad - L3: Cd_pri_rad - L3: Cd_sec_rad - L4: Cd_rad/NonDe - L4: Cd_rad/OneDe - L2: Cb_rad - L2: CO_rad - L3: CO_pri_rad - L3: CO_sec_rad - L4: CO_rad/NonDe - L4: CO_rad/OneDe - L2: Cs_rad - L3: C_methyl - L3: C_pri_rad - L4: C_rad/H2/Cs - L4: C_rad/H2/Cd - L4: C_rad/H2/Ct - L4: C_rad/H2/Cb - L4: C_rad/H2/CO - L4: C_rad/H2/O - L3: C_sec_rad - L4: C_rad/H/NonDeC - L4: C_rad/H/NonDeO - L5: C_rad/H/CsO - L5: C_rad/H/O2 - L4: C_rad/H/OneDe - L5: C_rad/H/OneDeC - L5: C_rad/H/OneDeO - L4: C_rad/H/TwoDe - L3: C_ter_rad - L4: C_rad/NonDeC - L5: C_rad/Cs3 - L5: C_rad/NDMustO - L4: C_rad/OneDe - L5: C_rad/Cs2 - L5: C_rad/ODMustO - L4: C_rad/TwoDe - L5: C_rad/Cs - L5: C_rad/TDMustO - L4: C_rad/ThreeDe -L1: Oa + L2: H_rad + L2: Cs_rad + L3: C_methyl + L3: C_pri_rad + L4: C_rad/H2/Cs + L4: C_rad/H2/Cd + L4: C_rad/H2/Ct + L4: C_rad/H2/Cb + L4: C_rad/H2/CO + L4: C_rad/H2/O + L3: C_sec_rad + L4: C_rad/H/NonDeC + L4: C_rad/H/NonDeO + L5: C_rad/H/CsO + L5: C_rad/H/O2 + L4: C_rad/H/OneDe + L5: C_rad/H/OneDeC + L5: C_rad/H/OneDeO + L4: C_rad/H/TwoDe + L3: C_ter_rad + L4: C_rad/NonDeC + L5: C_rad/Cs3 + L5: C_rad/NDMustO + L4: C_rad/OneDe + L5: C_rad/Cs2 + L5: C_rad/ODMustO + L4: C_rad/TwoDe + L5: C_rad/Cs + L5: C_rad/TDMustO + L4: C_rad/ThreeDe + L2: Cd_rad + L3: Cd_pri_rad + L3: Cd_sec_rad + L4: Cd_rad/NonDe + L4: Cd_rad/OneDe + L2: Ct_rad + L2: Cb_rad + L2: CO_rad + L3: CO_pri_rad + L3: CO_sec_rad + L4: CO_rad/NonDe + L4: CO_rad/OneDe + L2: O_rad + L3: O_pri_rad + L3: O_sec_rad + L4: O_rad/NonDe + L4: O_rad/OneDe + + +L1: Oa \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/R_Addition_COm/comments.rst b/output/RMG_database/kinetics_groups/R_Addition_COm/comments.rst index dc734ae715..8d72bc9615 100644 --- a/output/RMG_database/kinetics_groups/R_Addition_COm/comments.rst +++ b/output/RMG_database/kinetics_groups/R_Addition_COm/comments.rst @@ -1,237 +1,285 @@ -------- -General -------- - - ------- -416 ------- - - ------- -417 ------- -[102] Arai, H.; Nagai, S.; Hatada, M.; Radiat. Phys. Chem. 1981, 17, 211. -CO + H --> HCO. Data estimated - -pg.215, Table 2: Estimated values of k2 and the reference value of k3 used for the estimation of k2 - -Raw data is (Temperature [=] degC, k2 [=] cm3/molecule/s): - -(72, 3.9x10^-15), (120, 5.6x10^-15), (176, 9.8x10^-15) -Plotting ln(k) vs. 1000/T[=K] and performing a "Linear" regression in Microsoft Excel results - -in "y = -1.3657x - 29.258" with an R^2 value of 0.9762. The A and Ea values calculated -by MRH are thus: A=1.18x10^11 cm3/mol/s, Ea=2.71 kcal/mol, in agreement w/database. -The authors performed an electron beam irradiation of a CH4 gas stream, containing small - -amounts of CO, in a flow system at 1atm. Authors observe a large decrease in H2 with -the addition of small amounts of CO. They assume that this observation must be due to -H+CO-->HCO. They propose the following mechanism: -(1) CH4 = H + CH3 k1 -(2) H + CO = HCO k2 -(3) H + CH4 = H2 + CH3 k3 -The rate of H2 formation: - -d[H2]/dt = RM(H2) + k3[H][CH4] -where RM(H2) is the production of H2 through reactions NOT involving H atoms. - -Using PSSA on [H]: - -d[H]/dt = k1*I*[CH4] - k2[H][CO] - k3[H][CH4] = 0 -where I is the dosage rate. - -Solving for [H] and substituting into the rate of [H2] formation: - -d[H2]/dt = RM(H2) + k1*k3*I*[CH4]^2 / (k2[CO] + k3[CH4]) -Subtracting RM(H2) from both sides, taking the inverse of the expression, and rearrangement yields: - -{d[H2]/dt - RM(H2)}^-1 = {1 + (k2/k3)*([CO]/[CH4])} / {k1*I*[CH4]} -The authors then introduce this "G-value" (proportional to how they detect H2 and CH4???): - -{G(H2) - GM(H2)}^-1 = {1 + (k2/k3)*([CO]/[CH4])} / G(H) -The authors present a plot of {G(H2) - GM(H2)}^-1 vs. [CO]/[CH4] to show it is linear. - -*** NOTE: The authors assume a value of GM(H2) of 4.63, according to Okazaki et al. *** - -From the plot, they extract a (k2/k3) ratio for each temperature tested. Using the k3 values - -reported by Sepehrad et al., they estimate a value of k2. -*** NOTE: Value of k3 used: (72C, 1.52x10^-18 cm3/molecule/s), (120C, 1.51x10^-17 cm3/molecule/s), - -(176C, 1.23x10^-16 cm3/molecule/s). *** -MRH 1-Sept-2009 - ------- -418 ------- -[103] Gordon, E.B.; Ivanov, B.I; Perminov, A.P; Balalaev, V.E. Chem. Phys. 1978, 35, 79. -CO + H --> HCO. - -Absolute value measured directly with flash photolysis technique. Rate constant is an upper limit. - -pg.86, Table 1: H atom reactions with CO and SO2. Experimentally determined are line shifts - -dv and line broadening deltav/2; calculated are rate constants k and complex lifetimes tau_C. -Raw data is (Temperature [=] K, k [=] cm3/molecule/s): - -(305, >2.5x10^-14), (375, >4.0x10^-14) -Plotting ln(k) vs. 1000/T[=K] and performing a "Linear" regression in Microsoft Excel results - -in "y = -0.768x - 28.802" with an R^2 value of 1. The A and Ea values calculated -by MRH are thus: A=1.87x10^11 cm3/mol/s, Ea=1.53 kcal/mol, in agreement w/database. -*** NOTE: MRH interprets table and "H + CO --> HCO" discussion to mean that the rate - -coefficients reported are LOWER LIMITS. The discussion appears to suggest that -the authors suspect oxygen contamination; they further note that the reaction between -H-atom and O2 is 10^4 times faster than the H+CO-->HCO rxn. *** - ------- -419 ------- -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CO + CH3 --> CH3C0. Extensive literature review. - -pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. - -RMG data matches reference data for k(infinity). - -Verified by Karma James - -pg.973-974: Discussion on evaluated data - -CH3+CO(+m) --> CH3CO(+m): RMG stores k_inf rate coefficient. The recommended rate - -coefficient comes from the preferred (from this reference) rxn rate and the equilibrium -constant (from Bencsura et al.) -MRH 31-Aug-2009 - ------- -420 ------- -[89] Tsang, W.; Hampson, R.F. J.Phys. Chem. Ref. Data 1986, 15, 1087. -CO + C2H5 --> C2H5CO. - -pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,14. - -Verified by Karma James - -NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) - -pg. 1178-1179: Discussion on evaluated data - -Recommended data (in the form of k_inf) comes from expression given by Watkins and Thompson - -Fall-off corrections and collision efficiencies are also available -(although we do not store them in RMG_database) -MRH 28-Aug-2009 - ------- -421 ------- -[89] Tsang, W.; Hampson, R.F. J.Phys. Chem. Ref. Data 1986, 15, 1087. -CO + C2H3 --> CH2=CHCO. - -pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,14. - -Verified by Karma James - -NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) - -pg. 1198-1199: Discussion of evaluated data - -Recommended data (in the form of k_inf) is assumed to be equal to the rate expression - -for CO+C2H5-->H3C-CH2-C=O. Authors note the rxn is in the fall-off region -under all conditions. -Fall-off corrections and collision efficiencies are also available -(although we do not store them in RMG_database). -MRH 28-Aug-2009 - ------- -422 ------- -[104] Nam, G.-J.; Xia, W.; Park, J.; Lin, M. Phys. Chem. A 2000, 104, 1233. -Phenyl + CO --> Benzoyl. Original deltaA = 2.8E+11 - -Absolute value measrued directly. Rate constant is high pressure limit. - -Pressure 0.02-0.16 atm. Excitation: flash photolysis, analysis: Vis-UV absorption. - -Authors use a Beer-Lambert law type expression: - -1/tc = 1/tc_0 + (c*l*epsilon / n*L) * [A](t) -where tc and tc_0 are the decay times of the injected probing photons in the presence - -and absence of absorbing species, c is the speed of light, l is the length of the -absorbing medium, epsilon is the extinction coefficient, n is the refractive index -of the medium, L is the length of the cavity, and [A](t) is the concentration of -the absorbing species at time t. -Assuming a simple association rxn, A decays exponentially: [A](t) = [A](0)*exp(-k'*t). - -Combining this with the previous expression yields: -ln(1/tc - 1/tc_0) = B - k'*t eq. (*) -However, the authors assume the reverse rxn will be significant (C6H5 + CO <--> C6H5CO). - -Thus, they propose the following rate equation: -dx/dt = kf([A](0) - x)[CO] - kr*x -where x is defined as [A](0) - [A](t), [A](t) is the concentration of -the C6H5CO radical at time t, kf is the rate coefficient for C6H5+CO-->C6H5CO, -and kr is the rate coefficient for C6H5CO-->C6H5+CO. -Integrating the above differential equation, assuming constant [CO], yields: - -x = (a/b) * (1-exp(-b*t)) -where a = kf*[CO]*[A](0) and b = kf*[CO] + kr -Recalling that x = [A](0) - [A](t): - -[A](t) = [A](0) - x = [A](0) * {kr + kf*[CO]*exp(-b*t)} / b -Substituting this into the Beer-Lambert law expression: - -1/tc - 1/tc_0 = [A](0) * {kr + kf*[CO]*exp(-b*t)} / b eq. (**) -C6H5 radical was generated from C6H5NO. The rate coefficient for the C6H5+CO reaction - -was measured in the temperature range 295-500K at 12-120 torr, with Ar as the -carrier gas. The authors note that plots of ln(1/tc - 1/tc_0) vs. t exhibited -linear behavior (for a given Temperature and [CO] concentration). The slope of -the plot, computed using a "standard weighted least-squares analysis", yielded k', -the pseudo first-order rate coefficient {eq. (*)}. The authors also note that above 400K, -the plots became nonlinear with time, which the authors attribute to C6H5 -re-generation from the reverse rxn C6H5CO --> C6H5 + CO. This data was analyzed -using eq. (**), to yield b. The pseudo first-order rate coefficients (either k' or b) -were plotted against [CO] to yield the second-order rate coefficient for C6H5+CO. -The authors note that the evaluated kf calculated above and below 400K differ greatly. -The authors performed a "weighted least-squares analysis" on all data to arrive at -the reported bimolecular rate coefficient: -k1 = 10^11.93+/-0.14 * exp[(-1507+/-109)/T] cm3/mole/s -valid from 295-500K at 40 torr Ar pressure. -The authors also investigated the pressure dependence of the rxn at 347K, from 12-120 torr. - -At 347K, the authors do not observe any significant difference. However, at higher -temperatures, pressure effects become significant. The authors performed RRKM -calculations to account for falloff effects, and report the adjusted second-order -rate coefficient as: -k1_inf = 10^12.17+/-0.18 * exp[(-1676+/-149)/T] cm3/mole/s -*** NOTE: RMG database was storing reported k1 value. MRH has changed this so that RMG - -now stores the k1_inf value. *** -MRH 1-Sept-2009 - ------- -423 ------- -[105] Wang, B.; Hou, H.; Gu, Y. Phys. Chem. A 1999, 103, 8021. -RRK(M) extrapolation. CH3O + CO --> CH3OCO, 250K and 2500K - -Data stored in RMG appears to be linear fit of the following data, presented on pg.8028 - -in the right-hand column under the section heading "3.Implications for Atmospheric -and Combustion Chemistry.": (250K, 5torr, 1.39x10^-19 cm3/molecule/s) and -(2500K, 760torr, 3.10x10^-17 cm3/molecule/s). -Plotting ln(k) vs. 1000/T[=K] and performing a "Linear" regression in Microsoft Excel results - -in "y = -1.502x - 37.412" with an R^2 value of 1. The A and Ea values calculated -by MRH are thus: A=3.40x10^7 cm3/mol/s, Ea=2.98 kcal/mol, in agreement w/database. -MRH 1-Sept-2009 - + +--- +417 +--- +[102] Arai, H.; Nagai, S.; Hatada, M.; Radiat. Phys. Chem. 1981, 17, 211. +CO + H --> HCO. Data estimated + +pg.215, Table 2: Estimated values of k2 and the reference value of k3 used for the estimation of k2 + +Raw data is (Temperature [=] degC, k2 [=] cm3/molecule/s): + +(72, 3.9x10^-15), (120, 5.6x10^-15), (176, 9.8x10^-15) +Plotting ln(k) vs. 1000/T[=K] and performing a "Linear" regression in Microsoft Excel results + +in "y = -1.3657x - 29.258" with an R^2 value of 0.9762. The A and Ea values calculated +by MRH are thus: A=1.18x10^11 cm3/mol/s, Ea=2.71 kcal/mol, in agreement w/database. +The authors performed an electron beam irradiation of a CH4 gas stream, containing small + +amounts of CO, in a flow system at 1atm. Authors observe a large decrease in H2 with +the addition of small amounts of CO. They assume that this observation must be due to +H+CO-->HCO. They propose the following mechanism: +(1) CH4 = H + CH3 k1 +(2) H + CO = HCO k2 +(3) H + CH4 = H2 + CH3 k3 +The rate of H2 formation: + +d[H2]/dt = RM(H2) + k3[H][CH4] +where RM(H2) is the production of H2 through reactions NOT involving H atoms. + +Using PSSA on [H]: + +d[H]/dt = k1*I*[CH4] - k2[H][CO] - k3[H][CH4] = 0 +where I is the dosage rate. + +Solving for [H] and substituting into the rate of [H2] formation: + +d[H2]/dt = RM(H2) + k1*k3*I*[CH4]^2 / (k2[CO] + k3[CH4]) +Subtracting RM(H2) from both sides, taking the inverse of the expression, and rearrangement yields: + +{d[H2]/dt - RM(H2)}^-1 = {1 + (k2/k3)*([CO]/[CH4])} / {k1*I*[CH4]} +The authors then introduce this "G-value" (proportional to how they detect H2 and CH4???): + +{G(H2) - GM(H2)}^-1 = {1 + (k2/k3)*([CO]/[CH4])} / G(H) +The authors present a plot of {G(H2) - GM(H2)}^-1 vs. [CO]/[CH4] to show it is linear. + +*** NOTE: The authors assume a value of GM(H2) of 4.63, according to Okazaki et al. *** + +From the plot, they extract a (k2/k3) ratio for each temperature tested. Using the k3 values + +reported by Sepehrad et al., they estimate a value of k2. +*** NOTE: Value of k3 used: (72C, 1.52x10^-18 cm3/molecule/s), (120C, 1.51x10^-17 cm3/molecule/s), + +(176C, 1.23x10^-16 cm3/molecule/s). *** +MRH 1-Sept-2009 + + +--- +418 +--- +[103] Gordon, E.B.; Ivanov, B.I; Perminov, A.P; Balalaev, V.E. Chem. Phys. 1978, 35, 79. +CO + H --> HCO. + +Absolute value measured directly with flash photolysis technique. Rate constant is an upper limit. + +pg.86, Table 1: H atom reactions with CO and SO2. Experimentally determined are line shifts + +dv and line broadening deltav/2; calculated are rate constants k and complex lifetimes tau_C. +Raw data is (Temperature [=] K, k [=] cm3/molecule/s): + +(305, >2.5x10^-14), (375, >4.0x10^-14) +Plotting ln(k) vs. 1000/T[=K] and performing a "Linear" regression in Microsoft Excel results + +in "y = -0.768x - 28.802" with an R^2 value of 1. The A and Ea values calculated +by MRH are thus: A=1.87x10^11 cm3/mol/s, Ea=1.53 kcal/mol, in agreement w/database. +*** NOTE: MRH interprets table and "H + CO --> HCO" discussion to mean that the rate + +coefficients reported are LOWER LIMITS. The discussion appears to suggest that +the authors suspect oxygen contamination; they further note that the reaction between +H-atom and O2 is 10^4 times faster than the H+CO-->HCO rxn. *** + +--- +419 +--- +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +CO + CH3 --> CH3C0. Extensive literature review. + +pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. + +RMG data matches reference data for k(infinity). + +Verified by Karma James + +pg.973-974: Discussion on evaluated data + +CH3+CO(+m) --> CH3CO(+m): RMG stores k_inf rate coefficient. The recommended rate + +coefficient comes from the preferred (from this reference) rxn rate and the equilibrium +constant (from Bencsura et al.) +MRH 31-Aug-2009 + + +--- +420 +--- +[89] Tsang, W.; Hampson, R.F. J.Phys. Chem. Ref. Data 1986, 15, 1087. +CO + C2H5 --> C2H5CO. + +pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,14. + +Verified by Karma James + +NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) + +pg. 1178-1179: Discussion on evaluated data + +Recommended data (in the form of k_inf) comes from expression given by Watkins and Thompson + +Fall-off corrections and collision efficiencies are also available +(although we do not store them in RMG_database) +MRH 28-Aug-2009 + + +--- +421 +--- +[89] Tsang, W.; Hampson, R.F. J.Phys. Chem. Ref. Data 1986, 15, 1087. +CO + C2H3 --> CH2=CHCO. + +pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,14. + +Verified by Karma James + +NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) + +pg. 1198-1199: Discussion of evaluated data + +Recommended data (in the form of k_inf) is assumed to be equal to the rate expression + +for CO+C2H5-->H3C-CH2-C=O. Authors note the rxn is in the fall-off region +under all conditions. +Fall-off corrections and collision efficiencies are also available +(although we do not store them in RMG_database). +MRH 28-Aug-2009 + + +--- +422 +--- +[104] Nam, G.-J.; Xia, W.; Park, J.; Lin, M. Phys. Chem. A 2000, 104, 1233. +Phenyl + CO --> Benzoyl. Original deltaA = 2.8E+11 + +Absolute value measrued directly. Rate constant is high pressure limit. + +Pressure 0.02-0.16 atm. Excitation: flash photolysis, analysis: Vis-UV absorption. + +Authors use a Beer-Lambert law type expression: + +1/tc = 1/tc_0 + (c*l*epsilon / n*L) * [A](t) +where tc and tc_0 are the decay times of the injected probing photons in the presence + +and absence of absorbing species, c is the speed of light, l is the length of the +absorbing medium, epsilon is the extinction coefficient, n is the refractive index +of the medium, L is the length of the cavity, and [A](t) is the concentration of +the absorbing species at time t. +Assuming a simple association rxn, A decays exponentially: [A](t) = [A](0)*exp(-k'*t). + +Combining this with the previous expression yields: +ln(1/tc - 1/tc_0) = B - k'*t eq. (*) +However, the authors assume the reverse rxn will be significant (C6H5 + CO <--> C6H5CO). + +Thus, they propose the following rate equation: +dx/dt = kf([A](0) - x)[CO] - kr*x +where x is defined as [A](0) - [A](t), [A](t) is the concentration of +the C6H5CO radical at time t, kf is the rate coefficient for C6H5+CO-->C6H5CO, +and kr is the rate coefficient for C6H5CO-->C6H5+CO. +Integrating the above differential equation, assuming constant [CO], yields: + +x = (a/b) * (1-exp(-b*t)) +where a = kf*[CO]*[A](0) and b = kf*[CO] + kr +Recalling that x = [A](0) - [A](t): + +[A](t) = [A](0) - x = [A](0) * {kr + kf*[CO]*exp(-b*t)} / b +Substituting this into the Beer-Lambert law expression: + +1/tc - 1/tc_0 = [A](0) * {kr + kf*[CO]*exp(-b*t)} / b eq. (**) +C6H5 radical was generated from C6H5NO. The rate coefficient for the C6H5+CO reaction + +was measured in the temperature range 295-500K at 12-120 torr, with Ar as the +carrier gas. The authors note that plots of ln(1/tc - 1/tc_0) vs. t exhibited +linear behavior (for a given Temperature and [CO] concentration). The slope of +the plot, computed using a "standard weighted least-squares analysis", yielded k', +the pseudo first-order rate coefficient {eq. (*)}. The authors also note that above 400K, +the plots became nonlinear with time, which the authors attribute to C6H5 +re-generation from the reverse rxn C6H5CO --> C6H5 + CO. This data was analyzed +using eq. (**), to yield b. The pseudo first-order rate coefficients (either k' or b) +were plotted against [CO] to yield the second-order rate coefficient for C6H5+CO. +The authors note that the evaluated kf calculated above and below 400K differ greatly. +The authors performed a "weighted least-squares analysis" on all data to arrive at +the reported bimolecular rate coefficient: +k1 = 10^11.93+/-0.14 * exp[(-1507+/-109)/T] cm3/mole/s +valid from 295-500K at 40 torr Ar pressure. +The authors also investigated the pressure dependence of the rxn at 347K, from 12-120 torr. + +At 347K, the authors do not observe any significant difference. However, at higher +temperatures, pressure effects become significant. The authors performed RRKM +calculations to account for falloff effects, and report the adjusted second-order +rate coefficient as: +k1_inf = 10^12.17+/-0.18 * exp[(-1676+/-149)/T] cm3/mole/s +*** NOTE: RMG database was storing reported k1 value. MRH has changed this so that RMG + +now stores the k1_inf value. *** +MRH 1-Sept-2009 + + +--- +423 +--- +[105] Wang, B.; Hou, H.; Gu, Y. Phys. Chem. A 1999, 103, 8021. +RRK(M) extrapolation. CH3O + CO --> CH3OCO, 250K and 2500K + +Data stored in RMG appears to be linear fit of the following data, presented on pg.8028 + +in the right-hand column under the section heading "3.Implications for Atmospheric +and Combustion Chemistry.": (250K, 5torr, 1.39x10^-19 cm3/molecule/s) and +(2500K, 760torr, 3.10x10^-17 cm3/molecule/s). +Plotting ln(k) vs. 1000/T[=K] and performing a "Linear" regression in Microsoft Excel results + +in "y = -1.502x - 37.412" with an R^2 value of 1. The A and Ea values calculated +by MRH are thus: A=3.40x10^7 cm3/mol/s, Ea=2.98 kcal/mol, in agreement w/database. +MRH 1-Sept-2009 + +--- +424 +--- +CH3 + CO = CH3CO +MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. + +Methyl (doublet): external symmetry number (EXTSYM) = 6 +CO (singlet): EXTSYM = 1 +TS (doublet): EXTSYM = 1, one hindered rotor (methyl group, symmetry = 3) +CH3CO (doublet): EXTSYM = 1, one hindered rotor (methyl group, symmetry = 3) + +--- +425 +--- +CH3CH2 + CO = CH3CH2CO +MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. + +Ethyl (doublet): external symmetry number (EXTSYM) = 1, one hindered rotor (methyl group, symmetry = 6) +CO (singlet): EXTSYM = 1 +TS (doublet): EXTSYM = 1, two hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1) +CH3CH2CO (doublet): EXTSYM = 1, two hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1) + +--- +426 +--- +CH3CH2CH2 + CO = CH3CH2CH2CO +MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. + +n-Propyl (doublet): external symmetry number (EXTSYM) = 1, two hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 4) +CO (singlet): EXTSYM = 1 +TS (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 2; propyl group, symmetry = 1) +CH3CH2CH2CO (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1; propyl group, symmetry = 1) + +--- +427 +--- +CH3CHCH3 + CO = CH3CH(CO)CH3 +MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. + +iso-Propyl (doublet): external symmetry number (EXTSYM) = 1, two hindered rotors (methyl group, symmetry = 6; methyl group, symmetry = 6) +CO (singlet): EXTSYM = 1 +TS (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; methyl group, symmetry = 3; propyl group, symmetry = 1) +CH3CH(CO)CH3 (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; methyl group, symmetry = 3; propyl group, symmetry = 1) + +---------- +References +---------- +.. [MRHCBSQB31DHR] M.R. Harper (mrharper_at_mit_dot_edu or michael_dot_harper_dot_jr_at_gmail_dot_com) +The geometries of all reactants, products, and the transition state were optimized using the CBS-QB3 method. +The zero-point energy is that computed by the CBS-QB3 calculations. The frequencies were computed with B3LYP/CBSB7. +In computing k(T), an asymmetric tunneling correction was employed, the calculated frequencies were scaled by 0.99, and the +temperatures used were from 600 K to 2000 K (in 200 K increments). diff --git a/output/RMG_database/kinetics_groups/R_Addition_COm/dictionary.txt b/output/RMG_database/kinetics_groups/R_Addition_COm/dictionary.txt index 792163dc84..89442e59d7 100755 --- a/output/RMG_database/kinetics_groups/R_Addition_COm/dictionary.txt +++ b/output/RMG_database/kinetics_groups/R_Addition_COm/dictionary.txt @@ -1,262 +1,297 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// R_Addition_COm dictionary -// -//////////////////////////////////////////////////////////////////////////////// +// f04 Radical Addition to COm +// SR, Jan. 30, 2003 +// JS, get rid of *2 O, since O does not participate in the reaction, 1/31/2003 -H_rad -1 *2 H 1 - -O_rad -1 *2 O 1 - -O_pri_rad -1 *2 O 1 {2,S} -2 H 0 {1,S} - -O_sec_rad -1 *2 O 1 {2,S} -2 R!H 0 {1,S} - -O_rad/NonDe -1 *2 O 1 {2,S} -2 {Cs,O} 0 {1,S} - -O_rad/OneDe -1 *2 O 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} - -Ct_rad -1 *2 C 1 {2,T} -2 C 0 {1,T} - -CO_rad -1 *2 C 1 {2,D} -2 O 0 {1,D} - -CO_pri_rad -1 *2 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} - -CO_sec_rad -1 *2 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H 0 {1,S} - -Cd_rad -1 *2 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R 0 {1,S} - -Cd_pri_rad -1 *2 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} - -Cd_sec_rad -1 *2 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R!H 0 {1,S} - -Cd_rad/NonDe -1 *2 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cs,O} 0 {1,S} +COm +1 *1 C 2 {2,D} +2 O 0 {1,D} -Cd_rad/OneDe -1 *2 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} +Y_rad +1 *2 R 1 -Cb_rad -1 *2 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +H_rad +1 *2 H 1 Cs_rad -1 *2 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} C_methyl -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} C_pri_rad -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} C_rad/H2/Cs -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} + +CH2CH3 +1 *2 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,S} {6,S} {7,S} +5 H 0 {4,S} +6 H 0 {4,S} +7 H 0 {4,S} + +CH2CH2CH3 +1 *2 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,S} {6,S} {7,S} +5 H 0 {4,S} +6 H 0 {4,S} +7 C 0 {4,S} {8,S} {9,S} {10,S} +8 H 0 {7,S} +9 H 0 {7,S} +10 H 0 {7,S} C_rad/H2/Cd -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} C_rad/H2/Ct -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} C_rad/H2/Cb -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} C_rad/H2/CO -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} C_rad/H2/O -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} C_sec_rad -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} C_rad/H/NonDeC -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CH[CH3]2 +1 *2 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,S} {6,S} {7,S} +4 C 0 {1,S} {8,S} {9,S} {10,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} +8 H 0 {4,S} +9 H 0 {4,S} +10 H 0 {4,S} C_rad/H/NonDeO -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/H/CsO -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 O 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 O 0 {1,S} C_rad/H/O2 -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} C_rad/H/OneDe -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/H/OneDeC -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} C_rad/H/OneDeO -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} C_rad/H/TwoDe -1 *2 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} C_ter_rad -1 *2 C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {R!H} 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} C_rad/NonDeC -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cs,O} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/Cs3 -1 *2 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/NDMustO -1 *2 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 O 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/OneDe -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/OD_Cs2 -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/ODMustO -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/TwoDe -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/TD_Cs -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} C_rad/TDMustO -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} C_rad/ThreeDe -1 *2 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} -Y_rad -1 *2 R 1 +Cd_rad +1 *2 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 R 0 {1,S} -COm -1 *1 C {2S,2T} {2,D} -2 O 0 {1,D} +Cd_pri_rad +1 *2 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 H 0 {1,S} + +Cd_sec_rad +1 *2 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {R!H} 0 {1,S} + +Cd_rad/NonDe +1 *2 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {Cs,O} 0 {1,S} + +Cd_rad/OneDe +1 *2 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +Ct_rad +1 *2 C 1 {2,T} +2 C 0 {1,T} + +Cb_rad +1 *2 Cb 1 {2,B}, {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} -YC.=O -1 *1 C {1,1} {2,D} {3,S} -2 O 0 {1,D} -3 *2 R 0 {1,S} +CO_rad +1 *2 C 1 {2,D} +2 O 0 {1,D} +CO_pri_rad +1 *2 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 H 0 {1,S} + +CO_sec_rad +1 *2 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {R!H} 0 {1,S} + +CO_rad/NonDe +1 * C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cs,O} 0 {1,S} + +CO_rad/OneDe +1 *2 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +O_rad +1 *2 O 1 + +O_pri_rad +1 *2 O 1 {2,S} +2 H 0 {1,S} + +O_sec_rad +1 *2 O 1 {2,S} +2 {R!H} 0 {1,S} + +O_rad/NonDe +1 *2 O 1 {2,S} +2 {Cs,O} 0 {1,S} + +O_rad/OneDe +1 *2 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} diff --git a/output/RMG_database/kinetics_groups/R_Addition_COm/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/R_Addition_COm/forbiddenGroups.txt index e857b34292..5b2bd32d8f 100644 --- a/output/RMG_database/kinetics_groups/R_Addition_COm/forbiddenGroups.txt +++ b/output/RMG_database/kinetics_groups/R_Addition_COm/forbiddenGroups.txt @@ -1,10 +1,3 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// dictionary -// -//////////////////////////////////////////////////////////////////////////////// - O2_birad -1 *2 O 1 {2,S} -2 O 1 {1,S} - +1 *2 O 1 {2,S} +2 O 1 {1,S} diff --git a/output/RMG_database/kinetics_groups/R_Addition_COm/rateLibrary.txt b/output/RMG_database/kinetics_groups/R_Addition_COm/rateLibrary.txt index a658e38c63..5d0da78c7e 100755 --- a/output/RMG_database/kinetics_groups/R_Addition_COm/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/R_Addition_COm/rateLibrary.txt @@ -1,11 +1,24 @@ -// The format for the data in this rate library +// rate library for f04: radical addition to COm + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -416 COm Y_rad 300-1500 1.00e+11 0.00 0.00 5.00 0 0 0 0 0 -417 COm H_rad 345-449 1.18e+11 0.00 0.00 2.72 0 0 0 0 4 Arai et al [102]. -418 COm H_rad 305-375 1.87e+11 0.00 0.00 1.53 0 0 0 0 3 Gordon et al [103]. -419 COm C_methyl 300-500 5.06e+11 0.00 0.00 6.88 *3.16 0 0 0 4 Baulch et al. [94] -420 COm C_rad/H2/Cs 300-2500 1.51e+11 0.00 0.00 4.81 *2 0 0 0 4 Tsang et al [89] literature review. -421 COm Cd_pri_rad 300-2500 1.51e+11 0.00 0.00 4.81 *5 0 0 0 4 Tsang et al [89] literature review. -422 COm Cb_rad 295-500 1.48e+12 0.00 0.00 3.33 *1.5 0 0 0.3 3 Nam et al [104]. -423 COm O_rad/NonDe 250-2500 3.41e+07 0.00 0.00 3.00 0 0 0 0 5 Wang et al. [105]. +// Catherina Wijaya thesis, pg 155 + +// f04_radical_addition_to_COm +// rate constants from rate_library_4.txt, Cath, 03/07/28 + +//No. COm Y_rad Temp. A n a E0 DA Dn Da DE0 Rank Comments +416. COm Y_rad 300-1500 1E+11 0 0 5 0 0 0 0 0 +417. COm H_rad 345-449 1.18E+11 0 0 2.72 0 0 0 0 4 Arai et al [102]. +418. COm H_rad 305-375 1.87E+11 0 0 1.53 0 0 0 0 3 Gordon et al [103]. +419. COm C_methyl 300-500 5.06E+11 0 0 6.88 *3.16 0 0 0 4 Baulch et al. [94] +420. COm C_rad/H2/Cs 300-2500 1.51E+11 0 0 4.81 *2.0 0 0 0 4 Tsang et al [89] literature review. +421. COm Cd_pri_rad 300-2500 1.51E+11 0 0 4.81 *5.0 0 0 0 4 Tsang et al [89] literature review. +//422. COm Cb_rad 295-500 8.51E+11 0 0 2.99 *1.5 0 0 0.22 3 Nam et al [104]. +422. COm Cb_rad 295-500 1.48E+12 0 0 3.33 *1.5 0 0 0.30 3 Nam et al [104]. +423. COm O_rad/NonDe 250-2500 3.41E+07 0 0 3.0 0 0 0 0 5 Wang et al. [105]. +424. COm C_methyl 600-2000 3.06E+06 1.89 0 4.82 *3 0 0 2.0 3 MRH CBS-QB3 calculations with 1dHR corrections +425. COm CH2CH3 600-2000 7.70E+07 1.37 0 5.69 *3 0 0 2.0 3 MRH CBS-QB3 calculations with 1dHR corrections +426. COm CH2CH2CH3 600-2000 6.51E+10 0.45 0 6.68 *3 0 0 2.0 3 MRH CBS-QB3 calculations with 1dHR corrections +427. COm CH[CH3]2 600-2000 8.61E+07 1.36 0 4.80 *3 0 0 2.0 3 MRH CBS-QB3 calculations with 1dHR corrections diff --git a/output/RMG_database/kinetics_groups/R_Addition_COm/reactionAdjList.txt b/output/RMG_database/kinetics_groups/R_Addition_COm/reactionAdjList.txt index 5ebfc9e43d..8d74242bb0 100755 --- a/output/RMG_database/kinetics_groups/R_Addition_COm/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/R_Addition_COm/reactionAdjList.txt @@ -1,10 +1,21 @@ -COm + Y_rad -> YC.=O +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 31, 2003 // +// // +////////////////////////////////////////////////////// + + +// f04 Radical addition to COm (similar to radical recombination) + +COm + Y_rad -> YC.=O forward -reverse: R_Addition_COm_reverse +reverse(f05): COM_Elimination_From_Carbonyl Actions 1 -(1) FORM_BOND {*1,S,*2} -(2) LOSE_RADICAL {*1,1} -(3) LOSE_RADICAL {*2,1} +(1) FORM_BOND {*1,S,*2} +(2) LOSE_RADICAL {*1,1} +(3) LOSE_RADICAL {*2,1} diff --git a/output/RMG_database/kinetics_groups/R_Addition_COm/tree.txt b/output/RMG_database/kinetics_groups/R_Addition_COm/tree.txt index f7dfd432dd..14c65b17ab 100755 --- a/output/RMG_database/kinetics_groups/R_Addition_COm/tree.txt +++ b/output/RMG_database/kinetics_groups/R_Addition_COm/tree.txt @@ -1,53 +1,58 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// R_Addition_COm tree -// -//////////////////////////////////////////////////////////////////////////////// +// dictionary for f04: Radical Addition to Carbon Monoxide molecule +// SR, Jan. 30, 2003 +// JS, correct typo: change "L5: C_rad/H/TwoDe" into "L4: C_rad/H/TwoDe", 2/3/2003 + +// f04_Radical_addition_to_COm L1: COm + L1: Y_rad - L2: H_rad - L2: O_rad - L3: O_pri_rad - L3: O_sec_rad - L4: O_rad/NonDe - L4: O_rad/OneDe - L2: Ct_rad - L2: CO_rad - L3: CO_pri_rad - L3: CO_sec_rad - L2: Cd_rad - L3: Cd_pri_rad - L3: Cd_sec_rad - L4: Cd_rad/NonDe - L4: Cd_rad/OneDe - L2: Cb_rad - L2: Cs_rad - L3: C_methyl - L3: C_pri_rad - L4: C_rad/H2/Cs - L4: C_rad/H2/Cd - L4: C_rad/H2/Ct - L4: C_rad/H2/Cb - L4: C_rad/H2/CO - L4: C_rad/H2/O - L3: C_sec_rad - L4: C_rad/H/NonDeC - L4: C_rad/H/NonDeO - L5: C_rad/H/CsO - L5: C_rad/H/O2 - L4: C_rad/H/OneDe - L5: C_rad/H/OneDeC - L5: C_rad/H/OneDeO - L4: C_rad/H/TwoDe - L3: C_ter_rad - L4: C_rad/NonDeC - L5: C_rad/Cs3 - L5: C_rad/NDMustO - L4: C_rad/OneDe - L5: C_rad/OD_Cs2 - L5: C_rad/ODMustO - L4: C_rad/TwoDe - L5: C_rad/TD_Cs - L5: C_rad/TDMustO - L4: C_rad/ThreeDe + L2: H_rad + L2: Cs_rad + L3: C_methyl + L3: C_pri_rad + L4: C_rad/H2/Cs + L5: CH2CH3 + L5: CH2CH2CH3 + L4: C_rad/H2/Cd + L4: C_rad/H2/Ct + L4: C_rad/H2/Cb + L4: C_rad/H2/CO + L4: C_rad/H2/O + L3: C_sec_rad + L4: C_rad/H/NonDeC + L5: CH[CH3]2 + L4: C_rad/H/NonDeO + L5: C_rad/H/CsO + L5: C_rad/H/O2 + L4: C_rad/H/OneDe + L5: C_rad/H/OneDeC + L5: C_rad/H/OneDeO + L4: C_rad/H/TwoDe + L3: C_ter_rad + L4: C_rad/NonDeC + L5: C_rad/Cs3 + L5: C_rad/NDMustO + L4: C_rad/OneDe + L5: C_rad/OD_Cs2 + L5: C_rad/ODMustO + L4: C_rad/TwoDe + L5: C_rad/TD_Cs + L5: C_rad/TDMustO + L4: C_rad/ThreeDe + L2: Cd_rad + L3: Cd_pri_rad + L3: Cd_sec_rad + L4: Cd_rad/NonDe + L4: Cd_rad/OneDe + L2: Ct_rad + L2: Cb_rad + L2: CO_rad + L3: CO_pri_rad + L3: CO_sec_rad + L2: O_rad + L3: O_pri_rad + L3: O_sec_rad + L4: O_rad/NonDe + L4: O_rad/OneDe + diff --git a/output/RMG_database/kinetics_groups/R_Addition_CSm/dictionary.txt b/output/RMG_database/kinetics_groups/R_Addition_CSm/dictionary.txt new file mode 100644 index 0000000000..3089be8a49 --- /dev/null +++ b/output/RMG_database/kinetics_groups/R_Addition_CSm/dictionary.txt @@ -0,0 +1,297 @@ +// f04 Radical Addition to COm +// SR, Jan. 30, 2003 +// JS, get rid of *2 O, since O does not participate in the reaction, 1/31/2003 + +CSm +1 *1 C 2 {2,D} +2 S 0 {1,D} + +Y_rad +1 *2 R 1 + +H_rad +1 *2 H 1 + +Cs_rad +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +C_methyl +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +C_pri_rad +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} + +C_rad/H2/Cs +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} + +CH2CH3 +1 *2 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,S} {6,S} {7,S} +5 H 0 {4,S} +6 H 0 {4,S} +7 H 0 {4,S} + +CH2CH2CH3 +1 *2 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 C 0 {1,S} {5,S} {6,S} {7,S} +5 H 0 {4,S} +6 H 0 {4,S} +7 C 0 {4,S} {8,S} {9,S} {10,S} +8 H 0 {7,S} +9 H 0 {7,S} +10 H 0 {7,S} + +C_rad/H2/Cd +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} + +C_rad/H2/Ct +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} + +C_rad/H2/Cb +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} + +C_rad/H2/CO +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} + +C_rad/H2/O +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} + +C_sec_rad +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} + +C_rad/H/NonDeC +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CH[CH3]2 +1 *2 C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 C 0 {1,S} {5,S} {6,S} {7,S} +4 C 0 {1,S} {8,S} {9,S} {10,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} +8 H 0 {4,S} +9 H 0 {4,S} +10 H 0 {4,S} + +C_rad/H/NonDeO +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} + +C_rad/H/CsO +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 O 0 {1,S} + +C_rad/H/O2 +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} + +C_rad/H/OneDe +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} + +C_rad/H/OneDeC +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +C_rad/H/OneDeO +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} + +C_rad/H/TwoDe +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +C_ter_rad +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {R!H} 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} + +C_rad/NonDeC +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} + +C_rad/Cs3 +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C_rad/NDMustO +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 O 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} + +C_rad/OneDe +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} + +C_rad/OD_Cs2 +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C_rad/ODMustO +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} + +C_rad/TwoDe +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} + +C_rad/TD_Cs +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +C_rad/TDMustO +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} + +C_rad/ThreeDe +1 *2 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +Cd_rad +1 *2 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 R 0 {1,S} + +Cd_pri_rad +1 *2 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 H 0 {1,S} + +Cd_sec_rad +1 *2 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {R!H} 0 {1,S} + +Cd_rad/NonDe +1 *2 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {Cs,O} 0 {1,S} + +Cd_rad/OneDe +1 *2 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +Ct_rad +1 *2 C 1 {2,T} +2 C 0 {1,T} + +Cb_rad +1 *2 Cb 1 {2,B}, {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} + +CO_rad +1 *2 C 1 {2,D} +2 O 0 {1,D} + +CO_pri_rad +1 *2 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 H 0 {1,S} + +CO_sec_rad +1 *2 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {R!H} 0 {1,S} + +CO_rad/NonDe +1 * C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cs,O} 0 {1,S} + +CO_rad/OneDe +1 *2 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +O_rad +1 *2 O 1 + +O_pri_rad +1 *2 O 1 {2,S} +2 H 0 {1,S} + +O_sec_rad +1 *2 O 1 {2,S} +2 {R!H} 0 {1,S} + +O_rad/NonDe +1 *2 O 1 {2,S} +2 {Cs,O} 0 {1,S} + +O_rad/OneDe +1 *2 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} diff --git a/output/RMG_database/kinetics_groups/R_Addition_CSm/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/R_Addition_CSm/forbiddenGroups.txt new file mode 100644 index 0000000000..5b2bd32d8f --- /dev/null +++ b/output/RMG_database/kinetics_groups/R_Addition_CSm/forbiddenGroups.txt @@ -0,0 +1,3 @@ +O2_birad +1 *2 O 1 {2,S} +2 O 1 {1,S} diff --git a/output/RMG_database/kinetics_groups/R_Addition_CSm/rateLibrary.txt b/output/RMG_database/kinetics_groups/R_Addition_CSm/rateLibrary.txt new file mode 100644 index 0000000000..76cd6f6285 --- /dev/null +++ b/output/RMG_database/kinetics_groups/R_Addition_CSm/rateLibrary.txt @@ -0,0 +1,16 @@ +// rate library for f04: radical addition to CSm + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP +Arrhenius_EP + +// Catherina Wijaya thesis, pg 155 + +// f04_radical_addition_to_CSm +// rate constants from rate_library_4.txt, Cath, 03/07/28 + + +//No. CSm Y_rad Temp. A n a E0 DA Dn Da DE0 Rank Comments +416. CSm Y_rad 300-1500 1E+11 0 0 5 0 0 0 0 0 Default +417. CSm H_rad 300-1500 1.18E+11 0 0 2.71 0 0 0 0 2 Guessed from CO+H_rad +418. CSm C_methyl 300-1500 1.20E+13 2.11 0 2.46 0 0 0 0 2 CAC CBS-QB3 calc (using methyl group), HO Approx +419. CSm CH2CH3 300-1500 2.01E+10 2.22 0 0.39 0 0 0 0 2 CAC CBS-QB3 calc (using ethyl group), HO approx diff --git a/output/RMG_database/kinetics_groups/R_Addition_CSm/reactionAdjList.txt b/output/RMG_database/kinetics_groups/R_Addition_CSm/reactionAdjList.txt new file mode 100644 index 0000000000..c4162f5191 --- /dev/null +++ b/output/RMG_database/kinetics_groups/R_Addition_CSm/reactionAdjList.txt @@ -0,0 +1,20 @@ +////////////////////////////////////////////////////// +// // +// reaction adjList for R_Addition_CSm // +// // +// Caleb Class, 29 August, 2011 // +// // +////////////////////////////////////////////////////// + + +// f04 Radical addition to CSm (similar to radical recombination) + +CSm + Y_rad -> YC.=S + +forward +reverse(f05): CSM_Elimination_From_Thiocarbonyl + +Actions 1 +(1) FORM_BOND {*1,S,*2} +(2) LOSE_RADICAL {*1,1} +(3) LOSE_RADICAL {*2,1} \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/R_Addition_CSm/tree.txt b/output/RMG_database/kinetics_groups/R_Addition_CSm/tree.txt new file mode 100644 index 0000000000..bdbabb93dc --- /dev/null +++ b/output/RMG_database/kinetics_groups/R_Addition_CSm/tree.txt @@ -0,0 +1,58 @@ +// dictionary for f04: Radical Addition to Carbon Monoxide molecule +// SR, Jan. 30, 2003 +// JS, correct typo: change "L5: C_rad/H/TwoDe" into "L4: C_rad/H/TwoDe", 2/3/2003 + +// f04_Radical_addition_to_COm + +L1: CSm + +L1: Y_rad + L2: H_rad + L2: Cs_rad + L3: C_methyl + L3: C_pri_rad + L4: C_rad/H2/Cs + L5: CH2CH3 + L5: CH2CH2CH3 + L4: C_rad/H2/Cd + L4: C_rad/H2/Ct + L4: C_rad/H2/Cb + L4: C_rad/H2/CO + L4: C_rad/H2/O + L3: C_sec_rad + L4: C_rad/H/NonDeC + L5: CH[CH3]2 + L4: C_rad/H/NonDeO + L5: C_rad/H/CsO + L5: C_rad/H/O2 + L4: C_rad/H/OneDe + L5: C_rad/H/OneDeC + L5: C_rad/H/OneDeO + L4: C_rad/H/TwoDe + L3: C_ter_rad + L4: C_rad/NonDeC + L5: C_rad/Cs3 + L5: C_rad/NDMustO + L4: C_rad/OneDe + L5: C_rad/OD_Cs2 + L5: C_rad/ODMustO + L4: C_rad/TwoDe + L5: C_rad/TD_Cs + L5: C_rad/TDMustO + L4: C_rad/ThreeDe + L2: Cd_rad + L3: Cd_pri_rad + L3: Cd_sec_rad + L4: Cd_rad/NonDe + L4: Cd_rad/OneDe + L2: Ct_rad + L2: Cb_rad + L2: CO_rad + L3: CO_pri_rad + L3: CO_sec_rad + L2: O_rad + L3: O_pri_rad + L3: O_sec_rad + L4: O_rad/NonDe + L4: O_rad/OneDe + diff --git a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/comments.rst b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/comments.rst index e77e3c3243..e82528c5e1 100644 --- a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/comments.rst +++ b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/comments.rst @@ -1,818 +1,825 @@ -------- -General -------- - - ------- -269 ------- - - ------- -281 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. - ------- -282 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. - ------- -283 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. - ------- -284 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. - ------- -285 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. - ------- -286 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. - ------- -287 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 20. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. - ------- -288 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 20. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. - ------- -289 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 20. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. - ------- -290 ------- -[94] Baulch,D.L.; Cobos,C.J.;Cox,R.A;Frank,P.;Hayman,G.;Just,T.;Kerr,J.A.;Murells,T.;Philling,M.J.;Troe,J.;Walker,R.W.; Warnatz, J. J Phys Chem. Ref. Data 1994,23,847. -literature review. C2H4 + H --> C2H5. C.D.W. divided rate expression by 2, to get rate of addition per site -pg.916-920: Discussion on evaluated data - -H+C2H4(+m) --> C2H5(+m): "The analysis of the rxn is based on theoretical fall-off - -curves and strong collision low pressure rate coefficients which were calculated -using a rxn threshold of 154.78 kJ/mol." The rate coefficient stored in RMG -is the high-pressure limit, k_inf. -MRH 31-Aug-2009 - ------- -291 ------- -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -literature review. C2H4 + CH3 --> n-C3H7. C.D.W. divided rate expression by 2, to get rate of addition per site -pg. 1191: Discussion on evaluated data - -Entry 18,16 (b) - -Recommended data is from other Review paper by Kerr and Parsonage (1972) - -MRH 28-Aug-2009 - ------- -292 ------- -[147] Knyazev,V.D.;Slagle,I.R. J Phys. Chem. 1996 100, 5318. -Pressure up to 10 atm. Excitation; thermal, analysis: mass spectrometry. C2H4 + C2H5--> n-C4H9. C.D.W. divided rate expression by 2, to get rate of addtion per site - ------- -293 ------- -[90] Tsang,W.J. Phys. Chem. Ref. Data 1987,16,471. -literature review. C2H4+ CH2OH --> CH2CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site -pg. 502: Discussion on evaluated data - -Entry 39,18 (a): No data available at the time. Author suggests rate coefficient expression - -of 8.0x10^-14 * exp(-3500/T) cm3/molecule/s noting rates of alkyl radical addition -to ethylene are similar (Kerr, J.A., Trotman-Dickenson, A.F.) -MRH 30-Aug-2009 - ------- -294 ------- -[148] Weissman and Benson. Estimated values. Activation energy is a lower limit. Pressure 1.00 atm. -C2H4 + C2H3 --> CH2=CHCH2CH2 C.D.W. divided rate expression by 2, to get rate of addition per site - ------- -295 ------- -[89] Tsang et al. Literature Review. -C2H4 + OH --> CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site - -pg. 1189: Discussion on evaluated data (in theory) - -Online reference does not have pages 1188-1189; pages 1198-1199 come between -pages 1187&1190 and between 1197&1200 -Following discussion is only based on table (pg. 1097) that summarizes all evaluated - -data in the reference -Entry 18,6 (b) - -Table states rxn is pressure-dependent: C2H4+OH(+M)=C2H4OH(+M) - -Only data available in table is k=9.0x10^-12 -MRH 28-Aug-2009 - ------- -296 ------- -[149] Tsang experiments and limited review. CH3CH=CH2 + H --> iso-C3H7 - ------- -297 ------- -[150] Knayzev et al. Data derived from fitting to a complex mechanism. Pressure up to 10 atm. Excitation : flash photolysis, analysis : mass spectrometry -CH3CH=CH2 + CH3 --> sec-C4H9 - ------- -298 ------- -[93] Tsang literature review. CH3CH=CH2 + CH3 --> sec-C4H9 -pg.237-239: Discussion on evaluated data - -Entry 46,16(a): Recommended rate coefficient is that reported by Kerr and Parsonage (1972). - -Author notes that rxn is pressure dependent and lists fall-off ratios and -collision efficiencies; these are not stored in RMG. -MRH 31-Aug-2009 - ------- -299 ------- -[151] Barbe et al. Data is estimated. Pressure 0.04-0.26 atm. CH3CH=CH2 + .CH2CH=CH2 --> CH3CH(.)CH2CH2CH=CH2 - ------- -300 ------- -[93] Tsang literature review. CH3CH=CH2 + tert-C4H9 --> (CH3)3CCH2CH(.)CH3 -pg.247: Discussion on evaluated data - -Entry 46,44(terminal): Recommended rate coefficient is based on summary of data on alkyl - -radical addition to olefins (Kerr and Parsonage, 1972). -MRH 31-Aug-2009 - ------- -301 ------- -[152] Perrin et al. Data is estimated. Pressure 0.01-0.13 atm. -CH2=CHCH=CH2 + .CH3 --> CH2CH=CHCH2CH3 C.D.W. divied rate expression by 2, to get rate of addition per site. - ------- -302 ------- -[153] Knayzev et al. Pressure ~ 0.01 atm. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 - ------- -303 ------- -[303] Seres et al. Data derived from fitting to a complex mechanism. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 - ------- -304 ------- -[149] Tsang experiments and limited review. CH3CH=CH2 + H --> n-C3H7 - ------- -305 ------- -[147] Knyazev et al. Pressure up to 10 atm. Excitation : thermal, analysis : mass spectrometry. -CH3CH=CH2 + CH3 --> iso-C4H9 - ------- -306 ------- -[93] literature review. CH3CH=CH2 + CH3 --> iso-C4H9 -pg.237-239: Discussion on evaluated data - -Entry 46,16(b): Recommended rate coefficient is from reverse rate and equilibrium constant. - -Author notes that rxn is pressure dependent and lists fall-off ratios and -collision efficiencies; these are not stored in RMG. -MRH 31-Aug-2009 - ------- -307 ------- -[155] Slagle et al. Data deriver from detailed balance/reverse rate. Pressure ~ 0.01 atm. -Iso-C4H8 + .CH3 --> (CH3)3CCH2 - ------- -308 ------- -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] - ------- -309 ------- -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] - ------- -310 ------- -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] - ------- -311 ------- -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] - ------- -312 ------- -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] - ------- -313 ------- - - ------- -314 ------- -[156] Scherzer et al. Data derived from fitting to a complex mechanism. Pressure 0.04 atm. Excitation: thermal, analysis: GC. -CH2=C=CH2 + .CH3 --> CH3CH2C=CH2 - ------- -315 ------- -[157] Tsang et al. Absolute Value Measured directly. Pressure 2 - 7 atm. Excitation: thermal, analysis : GC. -CH2=C=CH2 + H --> .CH2CH=CH2 - ------- -316 ------- -[158] Tsang. Data is estimated. Pressure 1.50-5.00 atm. CH2=C=CH2 + CH3 --> CH2C(CH3)=CH2 - ------- -317 ------- -[8] Curran et al. In his reaction type 18. - ------- -318 ------- -[8] Curran et al. In his reaction type 18. - ------- -319 ------- -[144] Bozzelli et al. Based upon CH3 addition to CO (Anastasi and Maw) - ------- -320 ------- -[159] Curran et al. His estimation in DME oxidation modeling for ketohydroperoxide decomposition. -H2CO + HCO2. (formic acid radical) --> + .OCH2OCHO (ester) (Rxn. 338, p. 234) - -Verified by Greg Magoon; it is not immediately clear whether this rate constant is for high pressure limit, but based on other references to high pressure limit in the paper, I suspect that it is a high pressure limit value; also, note that CO_O group is used for H2CO...MRH and I have interpreted CO_O as referring to any carbonyl group - ------- -321 ------- -[160] Knoll et al. Data derived from fitting to a complex mechanism. Pressure 0.08 atm. Excitation : direct photolysis, analysis : mass spectrometry. -N-C3H7 + C2HO --> N-C4H9O - ------- -322 ------- -[161] Knoll et al. Absolute value measured directly. Pressure 0.28 - 1.17 atm. Excitation : thermal, analysis : mass spectrometry. -(CH3)2CO + .CH3 --> (CH3)3CO - ------- -323 ------- -[134] Warnatz literature review. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + H --> C2H3 - ------- -324 ------- -[162] E.W.Diau and M.C.Lin. RRK(M) extrapolation. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + CH3 --> CH3CH=CH - ------- -325 ------- -[163] Kerr et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + .C2H5 --> CH3CH2CH=CH - ------- -326 ------- -[93] Tsang et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + .CH2CH=CH2 --> CHCH2CH=CH - -pg.263: Discussion on evaluated data - -Entry 47,20(a): Recommended rate coefficient is estimated from the addition of alkyl - -radicals to C2H2. Author notes that this could be used as an upper limit for -cyclopentadiene formation. -MRH 31-Aug-2009 - ------- -327 ------- -[163] Kerr et al. literature review. Pressure 0.07-0.13 atm. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + Iso-C3H7 --> (CH3)2CHCH=CH - ------- -328 ------- -[164] Dominguez et al. Data derived from fitting to a complex mechanism. Pressure 0.01-0.32 atm. Excitation : direct photolysis, analysis : GC. -C2H2 + Tert-C4H9 --> (CH3)3CCH=CH C.D.W divided rate expression by 2, to get rate of addition per site. - ------- -329 ------- -[121] Weissman et al. Transition state theory. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + C2H3 --> CH2=CHCH=CH. - ------- -330 ------- -[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + C2H3 --> CH2=CHCH=CH. (Rxn. -5?) - -Verified by Greg Magoon: note: NIST seems to have values (http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:5 , which agree with RMG's original values) that are slightly diferent than this paper's values (p. 637); I can't seem to figure out where the NIST values are coming from (maybe Table 3?); therefore, I have changed rateLibrary to use paper parameters of 10^8.8 (/2) and 4.9 kcal/mol (these values seem to actually be taken from other publications, however), which I am assuming to be high-pressure values; also note that values from other sources are available in the NIST Kinetics Database - ------- -331 ------- -[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + CCH --> HC(tb)CCH=CH. (Rxn. 18?) - -NIST Record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:4 -Verified by Greg Magoon: it looks like value is taken from Rxn 18 of Table 3 (1E10), and is apparently non-pressure dependent (and non-temp dependent); based on the table, it looks like Ref. 42 in this paper may be the ultimate source of the value? - ------- -332 ------- -[95] Baulch et al. literature review. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + .OH --> HOCH=CH - -pg.583-584: Discussion on evaluated data - -OH+C2H2(+m) --> C2H2OH(+m): "At temperatures below ~1100K and at atmospheric pressure, - -the addition channel becomes important and shows a strong pressure dependence. -The following parameters give a reasonable representation of the high temperature data -for k and are also compatible with Atkinson's analysis at low temperature ..." -RMG stores the recommended high-pressure limit rate coefficient, k_inf. - -MRH 31-Aug-2009 - ------- -333 ------- -[166] Miller et al. Transition State Theory. C.D.W divided rate expression by 2, to get rate of addition per site. -Same reaction as #332, #333 ranked as more accurate in rate library than #332, but they are both from relatively old sources from the early '90s. - -C2H2 + .OH --> HOCH=CH - ------- -334 ------- -[144] Bozzelli et al. Based upon CH3 addition to C2H2 (NIST) - ------- -335 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -336 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -337 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -338 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -339 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -340 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -341 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -342 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -343 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -344 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -345 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -346 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -347 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -348 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -349 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -350 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -351 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -352 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -353 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -354 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -355 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -356 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -357 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -358 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -359 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -360 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -361 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -362 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -363 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -364 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -365 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -366 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -367 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -368 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -369 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -370 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -371 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -372 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -373 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -374 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -375 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -376 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -377 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -378 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -379 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -380 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -381 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -382 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -383 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -384 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -385 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -386 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -387 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -388 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -389 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -390 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -391 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -392 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -393 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -394 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -395 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -396 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -397 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -398 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -399 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -400 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -401 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -402 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -403 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -404 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -405 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -406 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -407 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -408 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -409 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -410 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -411 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -412 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -413 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -414 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -415 ------- -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. - ------- -416 ------- -Sandeep CBS-QB3 calculations - +--- +281 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +--- +282 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +--- +283 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +--- +284 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +--- +285 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +--- +286 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +--- +287 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 20. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +--- +288 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 20. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +--- +289 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 20. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +--- +290 +--- +[94] Baulch,D.L.; Cobos,C.J.;Cox,R.A;Frank,P.;Hayman,G.;Just,T.;Kerr,J.A.;Murells,T.;Philling,M.J.;Troe,J.;Walker,R.W.; Warnatz, J. J Phys Chem. Ref. Data 1994,23,847. +literature review. C2H4 + H --> C2H5. C.D.W. divided rate expression by 2, to get rate of addition per site +pg.916-920: Discussion on evaluated data + +H+C2H4(+m) --> C2H5(+m): "The analysis of the rxn is based on theoretical fall-off + +curves and strong collision low pressure rate coefficients which were calculated +using a rxn threshold of 154.78 kJ/mol." The rate coefficient stored in RMG +is the high-pressure limit, k_inf. +MRH 31-Aug-2009 + + +--- +291 +--- +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +literature review. C2H4 + CH3 --> n-C3H7. C.D.W. divided rate expression by 2, to get rate of addition per site +pg. 1191: Discussion on evaluated data + +Entry 18,16 (b) + +Recommended data is from other Review paper by Kerr and Parsonage (1972) + +MRH 28-Aug-2009 + + +--- +292 +--- +[147] Knyazev,V.D.;Slagle,I.R. J Phys. Chem. 1996 100, 5318. +Pressure up to 10 atm. Excitation; thermal, analysis: mass spectrometry. C2H4 + C2H5--> n-C4H9. C.D.W. divided rate expression by 2, to get rate of addtion per site + +--- +293 +--- +[90] Tsang,W.J. Phys. Chem. Ref. Data 1987,16,471. +literature review. C2H4+ CH2OH --> CH2CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site +pg. 502: Discussion on evaluated data + +Entry 39,18 (a): No data available at the time. Author suggests rate coefficient expression + +of 8.0x10^-14 * exp(-3500/T) cm3/molecule/s noting rates of alkyl radical addition +to ethylene are similar (Kerr, J.A., Trotman-Dickenson, A.F.) +MRH 30-Aug-2009 + + +--- +294 +--- +[148] Weissman and Benson. Estimated values. Activation energy is a lower limit. Pressure 1.00 atm. +C2H4 + C2H3 --> CH2=CHCH2CH2 C.D.W. divided rate expression by 2, to get rate of addition per site + +--- +295 +--- +[89] Tsang et al. Literature Review. +C2H4 + OH --> CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site + +pg. 1189: Discussion on evaluated data (in theory) + +Online reference does not have pages 1188-1189; pages 1198-1199 come between +pages 1187&1190 and between 1197&1200 +Following discussion is only based on table (pg. 1097) that summarizes all evaluated + +data in the reference +Entry 18,6 (b) + +Table states rxn is pressure-dependent: C2H4+OH(+M)=C2H4OH(+M) + +Only data available in table is k=9.0x10^-12 +MRH 28-Aug-2009 + + +--- +296 +--- +[149] Tsang experiments and limited review. CH3CH=CH2 + H --> iso-C3H7 + +--- +297 +--- +[150] Knayzev et al. Data derived from fitting to a complex mechanism. Pressure up to 10 atm. Excitation : flash photolysis, analysis : mass spectrometry +CH3CH=CH2 + CH3 --> sec-C4H9 + + +--- +298 +--- +[93] Tsang literature review. CH3CH=CH2 + CH3 --> sec-C4H9 +pg.237-239: Discussion on evaluated data + +Entry 46,16(a): Recommended rate coefficient is that reported by Kerr and Parsonage (1972). + +Author notes that rxn is pressure dependent and lists fall-off ratios and +collision efficiencies; these are not stored in RMG. +MRH 31-Aug-2009 + + +--- +299 +--- +[151] Barbe et al. Data is estimated. Pressure 0.04-0.26 atm. CH3CH=CH2 + .CH2CH=CH2 --> CH3CH(.)CH2CH2CH=CH2 + +--- +300 +--- +[93] Tsang literature review. CH3CH=CH2 + tert-C4H9 --> (CH3)3CCH2CH(.)CH3 +pg.247: Discussion on evaluated data + +Entry 46,44(terminal): Recommended rate coefficient is based on summary of data on alkyl + +radical addition to olefins (Kerr and Parsonage, 1972). +MRH 31-Aug-2009 + + +--- +301 +--- +[152] Perrin et al. Data is estimated. Pressure 0.01-0.13 atm. +CH2=CHCH=CH2 + .CH3 --> CH2CH=CHCH2CH3 C.D.W. divied rate expression by 2, to get rate of addition per site. + + +--- +302 +--- +[153] Knayzev et al. Pressure ~ 0.01 atm. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 + +--- +303 +--- +[303] Seres et al. Data derived from fitting to a complex mechanism. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 + +--- +304 +--- +[149] Tsang experiments and limited review. CH3CH=CH2 + H --> n-C3H7 + +--- +305 +--- +[147] Knyazev et al. Pressure up to 10 atm. Excitation : thermal, analysis : mass spectrometry. +CH3CH=CH2 + CH3 --> iso-C4H9 + + +--- +306 +--- +[93] literature review. CH3CH=CH2 + CH3 --> iso-C4H9 +pg.237-239: Discussion on evaluated data + +Entry 46,16(b): Recommended rate coefficient is from reverse rate and equilibrium constant. + +Author notes that rxn is pressure dependent and lists fall-off ratios and +collision efficiencies; these are not stored in RMG. +MRH 31-Aug-2009 + + +--- +307 +--- +[155] Slagle et al. Data deriver from detailed balance/reverse rate. Pressure ~ 0.01 atm. +Iso-C4H8 + .CH3 --> (CH3)3CCH2 + + +--- +308 +--- +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + +--- +309 +--- +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + +--- +310 +--- +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + +--- +311 +--- +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + +--- +312 +--- +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + +--- +314 +--- +[156] Scherzer et al. Data derived from fitting to a complex mechanism. Pressure 0.04 atm. Excitation: thermal, analysis: GC. +CH2=C=CH2 + .CH3 --> CH3CH2C=CH2 + + +--- +315 +--- +[157] Tsang et al. Absolute Value Measured directly. Pressure 2 - 7 atm. Excitation: thermal, analysis : GC. +CH2=C=CH2 + H --> .CH2CH=CH2 + + +--- +316 +--- +[158] Tsang. Data is estimated. Pressure 1.50-5.00 atm. CH2=C=CH2 + CH3 --> CH2C(CH3)=CH2 + +--- +317 +--- +[8] Curran et al. In his reaction type 18. + +--- +318 +--- +[8] Curran et al. In his reaction type 18. + +--- +319 +--- +[144] Bozzelli et al. Based upon CH3 addition to CO (Anastasi and Maw) + +--- +320 +--- +[159] Curran et al. His estimation in DME oxidation modeling for ketohydroperoxide decomposition. +H2CO + HCO2. (formic acid radical) --> + .OCH2OCHO (ester) (Rxn. 338, p. 234) + +Verified by Greg Magoon; it is not immediately clear whether this rate constant is for high pressure limit, but based on other references to high pressure limit in the paper, I suspect that it is a high pressure limit value; also, note that CO_O group is used for H2CO...MRH and I have interpreted CO_O as referring to any carbonyl group + +--- +321 +--- +[160] Knoll et al. Data derived from fitting to a complex mechanism. Pressure 0.08 atm. Excitation : direct photolysis, analysis : mass spectrometry. +N-C3H7 + C2HO --> N-C4H9O + +--- +322 +--- +[161] Knoll et al. Absolute value measured directly. Pressure 0.28 - 1.17 atm. Excitation : thermal, analysis : mass spectrometry. +(CH3)2CO + .CH3 --> (CH3)3CO + + +--- +323 +--- +[134] Warnatz literature review. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + H --> C2H3 + + +--- +324 +--- +[162] E.W.Diau and M.C.Lin. RRK(M) extrapolation. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + CH3 --> CH3CH=CH + + +--- +325 +--- +[163] Kerr et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + .C2H5 --> CH3CH2CH=CH + + +--- +326 +--- +[93] Tsang et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + .CH2CH=CH2 --> CHCH2CH=CH + +pg.263: Discussion on evaluated data + +Entry 47,20(a): Recommended rate coefficient is estimated from the addition of alkyl + +radicals to C2H2. Author notes that this could be used as an upper limit for +cyclopentadiene formation. +MRH 31-Aug-2009 + + +--- +327 +--- +[163] Kerr et al. literature review. Pressure 0.07-0.13 atm. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + Iso-C3H7 --> (CH3)2CHCH=CH + + +--- +328 +--- +[164] Dominguez et al. Data derived from fitting to a complex mechanism. Pressure 0.01-0.32 atm. Excitation : direct photolysis, analysis : GC. +C2H2 + Tert-C4H9 --> (CH3)3CCH=CH C.D.W divided rate expression by 2, to get rate of addition per site. + + +--- +329 +--- +[121] Weissman et al. Transition state theory. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + C2H3 --> CH2=CHCH=CH. + + +--- +330 +--- +[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + C2H3 --> CH2=CHCH=CH. (Rxn. -5?) + +Verified by Greg Magoon: note: NIST seems to have values (http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:5 , which agree with RMG's original values) that are slightly diferent than this paper's values (p. 637); I can't seem to figure out where the NIST values are coming from (maybe Table 3?); therefore, I have changed rateLibrary to use paper parameters of 10^8.8 (/2) and 4.9 kcal/mol (these values seem to actually be taken from other publications, however), which I am assuming to be high-pressure values; also note that values from other sources are available in the NIST Kinetics Database + +--- +331 +--- +[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + CCH --> HC(tb)CCH=CH. (Rxn. 18?) + +NIST Record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:4 +Verified by Greg Magoon: it looks like value is taken from Rxn 18 of Table 3 (1E10), and is apparently non-pressure dependent (and non-temp dependent); based on the table, it looks like Ref. 42 in this paper may be the ultimate source of the value? + +--- +332 +--- +[95] Baulch et al. literature review. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + .OH --> HOCH=CH + +pg.583-584: Discussion on evaluated data + +OH+C2H2(+m) --> C2H2OH(+m): "At temperatures below ~1100K and at atmospheric pressure, + +the addition channel becomes important and shows a strong pressure dependence. +The following parameters give a reasonable representation of the high temperature data +for k and are also compatible with Atkinson's analysis at low temperature ..." +RMG stores the recommended high-pressure limit rate coefficient, k_inf. + +MRH 31-Aug-2009 + + +--- +333 +--- +[166] Miller et al. Transition State Theory. C.D.W divided rate expression by 2, to get rate of addition per site. +Same reaction as #332, #333 ranked as more accurate in rate library than #332, but they are both from relatively old sources from the early '90s. + +C2H2 + .OH --> HOCH=CH + + +--- +334 +--- +[144] Bozzelli et al. Based upon CH3 addition to C2H2 (NIST) + +--- +335 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +336 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +337 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +338 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +339 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +340 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +341 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +342 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +343 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +344 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +345 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +346 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +347 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +348 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +349 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +350 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +351 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +352 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +353 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +354 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +355 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +356 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +357 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +358 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +359 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +360 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +361 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +362 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +363 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +364 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +365 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +366 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +367 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +368 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +369 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +370 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +371 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +372 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +373 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +374 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +375 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +376 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +377 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +378 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +379 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +380 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +381 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +382 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +383 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +384 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +385 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +386 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +387 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +388 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +389 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +390 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +391 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +392 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +393 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +394 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +395 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +396 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +397 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +398 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +399 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +400 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +401 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +402 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +403 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +404 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +405 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +406 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +407 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +408 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +409 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +410 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +411 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +412 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +413 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +414 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +415 +--- +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +--- +416 +--- +Sandeep CBS-QB3 calculations diff --git a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/dictionary.txt b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/dictionary.txt old mode 100755 new mode 100644 index 81355d44d6..6f2ab1a077 --- a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/dictionary.txt +++ b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/dictionary.txt @@ -1,1023 +1,8302 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// R_Addition_MultipleBond dictionary -// -//////////////////////////////////////////////////////////////////////////////// - -CZ -1 *1 {Cd,Cdd,Ct,CO,Sid,Sidd,Sit} 0 {2,{D,T}} -2 *2 {Cd,Cdd,Ct,Od,Sid,Sidd,Sit} 0 {1,{D,T}} - -Cd_Cd -1 *1 Cd 0 {2,D} -2 *2 Cd 0 {1,D} - -Cd/H2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} - -Cd/H2_Cd/H2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} - -Cd/H2_Cd/H/Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/H2_Cd/H/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/H2_Cd/Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/H2_Cd/Nd/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/H2_Cd/De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/H/Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} - -Cd/H/Nd_Cd/H2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} - -Cd/H/Nd_Cd/H/Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/H/Nd_Cd/H/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/H/Nd_Cd/Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/H/Nd_Cd/Nd/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/H/Nd_Cd/De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/H/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} - -Cd/H/De_Cd/H2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} - -Cd/H/De_Cd/H/Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/H/De_Cd/H/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/H/De_Cd/Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/H/De_Cd/Nd/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/H/De_Cd/De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} - -Cd/Nd2_Cd/H2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} - -Cd/Nd2_Cd/H/Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/Nd2_Cd/H/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/Nd2_Cd/Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/Nd2_Cd/Nd/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/Nd2_Cd/De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/Nd/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} - -Cd/Nd/De_Cd/H2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} - -Cd/Nd/De_Cd/H/Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/Nd/De_Cd/H/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/Nd/De_Cd/Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/Nd/De_Cd/Nd/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/Nd/De_Cd/De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} - -Cd/De2_Cd/H2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} - -Cd/De2_Cd/H/Nd -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/De2_Cd/H/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 H 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/De2_Cd/Nd2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cs,O} 0 {2,S} - -Cd/De2_Cd/Nd/De -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cs,O} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd/De2_Cd/De2 -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cd 0 {1,D} {5,S} {6,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} -6 {Cd,Ct,Cb,CO} 0 {2,S} - -Cd_Cdd -1 *1 Cd 0 {2,D} -2 *2 Cdd 0 {1,D} - -Cd_Ca -1 *1 Cd 0 {2,D} -2 *2 Cdd 0 {1,D} {3,D} -3 C 0 {2,D} - -Cd/H2_Ca -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} - -Cd/H/Nd_Ca -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 C 0 {2,D} - -Cd/H/De_Ca -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 C 0 {2,D} - -Cd/Nd2_Ca -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 C 0 {2,D} - -Cd/Nd/De_Ca -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 C 0 {2,D} - -Cd/De2_Ca -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 C 0 {2,D} - -Cd_Ck -1 *1 Cd 0 {2,D} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} - -Cd/H2_Ck -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} - -Cd/H/Nd_Ck -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} -5 Od 0 {2,D} - -Cd/H/De_Ck -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} - -Cd/Nd2_Ck -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 Od 0 {2,D} - -Cd/Nd/De_Ck -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} - -Cd/De2_Ck -1 *1 Cd 0 {2,D} {3,S} {4,S} -2 *2 Cdd 0 {1,D} {5,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 Od 0 {2,D} - -Cdd_Cd -1 *1 Cdd 0 {2,D} -2 *2 Cd 0 {1,D} - -Ca_Cd -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} -3 C 0 {1,D} - -Ca_Cd/H2 -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 H 0 {2,S} -5 H 0 {2,S} - -Ca_Cd/H/Nd -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 H 0 {2,S} -5 {Cs,O} 0 {2,S} - -Ca_Cd/H/De -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} - -Ca_Cd/Nd2 -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 {Cs,O} 0 {2,S} -5 {Cs,O} 0 {2,S} - -Ca_Cd/Nd/De -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 {Cs,O} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} - -Ca_Cd/De2 -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 C 0 {1,D} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} - -Ck_Cd -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} -3 Od 0 {1,D} - -Ck_Cd/H2 -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 H 0 {2,S} -5 H 0 {2,S} - -Ck_Cd/H/Nd -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 H 0 {2,S} -5 {Cs,O} 0 {2,S} - -Ck_Cd/H/De -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 H 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} - -Ck_Cd/Nd2 -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 {Cs,O} 0 {2,S} -5 {Cs,O} 0 {2,S} - -Ck_Cd/Nd/De -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 {Cs,O} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} - -Ck_Cd/De2 -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cd 0 {1,D} {4,S} {5,S} -3 Od 0 {1,D} -4 {Cd,Ct,Cb,CO} 0 {2,S} -5 {Cd,Ct,Cb,CO} 0 {2,S} +//dictionary: f02 radical addition to multiple bond except benzene bond +//SR, Jan. 30, 2003 +// CDW : since having both Cd/H/H and Cd/H2, Cd/Nd/Nd and Cd/Nd2, Cd/De/De and Cd/De2 at the same time +// are confusing, made them uniform as Cd/H2, Cd/Nd2, and Cd/De2. 03/25/03 +//Sandeep included Y_birad in Y_rad. This enables Oa to react with multiple bond + +R_R +Union {Cd_R,Ct_R,Od_R,Sd_R} + +Cd_R +1 *1 C 0 {2,D} +2 *2 R 0 {1,D} + +Cds_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 R X {1,S} +4 R X {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-HH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-HH_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-HH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-HH_Cds-Cs\Os/H +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} {7,S} +6 H 0 {2,S} +7 Os 0 {5,S} + +Cds-HH_Cds-Cs\H3/H +1 C 0 {2,S} {4,S} {5,S} {6,S} +2 *2 C 0 {1,S} {3,D} {7,S} +3 *1 C 0 {2,D} {8,S} {9,S} +4 H 0 {1,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {2,S} +8 H 0 {3,S} +9 H 0 {3,S} + +Cds-HH_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-HH_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-HH_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-HH_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-HH_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-HH_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-HH_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-HH_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-HH_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-HH_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-HH_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-HH_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-HH_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-HH_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-HH_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-HH_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-HH_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-HH_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-HH_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-HH_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-HH_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-HH_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-HH_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-CsH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CsH_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-Cs\Os/H_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Os 0 {3,S} + +Cds-CsH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CsH_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsH_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CsH_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsH_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CsH_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CsH_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsH_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CsH_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CsH_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsH_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsH_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsH_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsH_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsH_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsH_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsH_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsH_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CsH_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CsH_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CsH_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CsH_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CsH_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsH_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-CsCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CsCs_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CsCs_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CsCs_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsCs_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CsCs_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsCs_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CsCs_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CsCs_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsCs_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CsCs_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CsCs_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsCs_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsCs_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsCs_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsCs_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsCs_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsCs_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsCs_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsCs_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CsCs_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CsCs_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CsCs_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CsCs_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CsCs_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsCs_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-SsH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-SsCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-SsSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OsH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OsH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + + +Cds-OsCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OsOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OsSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OneDe_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 R 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OneDeH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CdH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdH_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdH_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdH_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdH_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} + +Cds-CdH_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdH_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdH_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdH_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {5,D} + +Cds-CdH_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} + +Cds-CtH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CtH_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CtH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CtH_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtH_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CtH_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtH_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CtH_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CtH_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtH_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CtH_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CtH_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtH_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtH_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtH_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtH_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtH_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtH_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtH_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtH_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CtH_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CtH_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CtH_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CtH_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CtH_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtH_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-CbH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbH_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CbH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CbH_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbH_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CbH_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbH_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CbH_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CbH_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbH_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CbH_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CbH_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbH_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbH_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbH_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbH_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbH_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbH_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbH_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbH_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CbH_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CbH_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CbH_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CbH_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CbH_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbH_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-COH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-C=SH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-OneDeCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CdCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCs_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCs_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCs_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCs_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} + +Cds-CdCs_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCs_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCs_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCs_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {5,D} + +Cds-CdCs_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} + +Cds-CtCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CtCs_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CtCs_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CtCs_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCs_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CtCs_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCs_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CtCs_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CtCs_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCs_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CtCs_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CtCs_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCs_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCs_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCs_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCs_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCs_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCs_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCs_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCs_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CtCs_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CtCs_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CtCs_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CtCs_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CtCs_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCs_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-CbCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbCs_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CbCs_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CbCs_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbCs_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CbCs_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbCs_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CbCs_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CbCs_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbCs_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CbCs_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CbCs_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbCs_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbCs_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbCs_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbCs_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbCs_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbCs_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbCs_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbCs_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CbCs_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CbCs_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CbCs_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CbCs_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CbCs_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbCs_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-COCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-C=SCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-OneDeSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CdSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CtSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-COSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-C=SSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 Ss 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-OneDeOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CdOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CtOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-COOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-C=SOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 Os 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-TwoDe_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CdCd_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} + +Cds-CdCd_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} + +Cds-CdCd_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} + +Cds-CdCd_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} + +Cds-CdCd_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} + +Cds-CdCd_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} + +Cds-CdCd_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} + +Cds-CdCd_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} + +Cds-CdCd_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Cd 0 {2,S} {10,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} +10 C 0 {5,D} + +Cds-CdCd_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {10,D} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} +10 C 0 {4,D} + +Cds-CdCt_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCt_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCt_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCt_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCt_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} + +Cds-CdCt_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCt_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCt_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCt_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {5,D} + +Cds-CdCt_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} + +Cds-CdCb_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CdCO_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CdC=S_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} +8 C 0 {3,D} + +Cds-CtCt_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CtCt_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CtCt_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CtCt_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCt_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CtCt_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCt_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CtCt_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CtCt_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCt_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CtCt_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CtCt_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCt_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCt_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCt_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCt_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCt_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCt_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCt_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCt_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CtCt_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CtCt_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CtCt_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CtCt_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CtCt_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCt_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-CtCb_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cb 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CtCO_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CtC=S_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-CbCb_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbCO_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbC=S_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-COCO_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-COC=S_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-C=SC=S_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {7,S} {8,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {1,S} {6,D} +5 Sd 0 {3,D} +6 Sd 0 {4,D} +7 R 0 {2,S} +8 R 0 {2,S} + +Cds-OJH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OJH_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-OJH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-OJNonDe_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 {Cs,Os,Ss} 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OJCs_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-OJDe_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 O 1 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds_Cdd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} +3 R X {1,S} +4 R X {1,S} + +Cds_Ca +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 R X {1,S} +4 R X {1,S} +5 C 0 {2,D} + +Cds-HH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +Cds-CsH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +Cds-CsCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +Cds-OneDeH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 C 0 {2,D} + +Cds-CdH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} + +Cds-CtH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} + +Cds-CbH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} + +Cds-COH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} + +Cds-C=SH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} + +Cds-OneDeCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 C 0 {2,D} + +Cds-CdCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} + +Cds-CtCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} + +Cds-CbCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} + +Cds-COCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} + +Cds-C=SCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} + +Cds-TwoDe_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 C 0 {2,D} + +Cds-CdCd_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} + +Cds-CdCt_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +Cds-CdCb_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +Cds-CdCO_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {6,D} +4 CO 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +Cds-CdC=S_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} +7 C 0 {3,D} + +Cds-CtCt_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} + +Cds-CtCb_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Ct 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} + +Cds-CtCO_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Ct 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} + +Cds-CtC=S_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} + +Cds-CbCb_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} + +Cds-CbCO_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cb 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} + +Cds-CbC=S_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} + +Cds-COCO_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} + +Cds-COC=S_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} + +Cds-C=SC=S_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 Sd 0 {3,D} +7 Sd 0 {4,D} + +Cds_Ck +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 R X {1,S} +4 R X {1,S} +5 Od 0 {2,D} + +Cds-HH_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Od 0 {2,D} + +Cds-CsH_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Od 0 {2,D} + +Cds-OneDeH_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} + +Cds-CsCs_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Od 0 {2,D} + +Cds-OneDeCs_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} + +Cds-TwoDe_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} + +Cdd_Cds +1 *1 Cdd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} + +Ca_Cds +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 R 0 {2,S} +5 R 0 {2,S} + +Ca_Cds-HH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-CsH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-CsCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} + +Ca_Cds-OneDeH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-CdH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 C 0 {4,D} + +Ca_Cds-CtH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-CbH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-COH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 CO 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-C=SH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 Sd 0 {4,D} + +Ca_Cds-OneDeCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Cs 0 {2,S} + +Ca_Cds-CdCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 C 0 {4,D} + +Ca_Cds-CtCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Cs 0 {2,S} + +Ca_Cds-CbCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 Cs 0 {2,S} + +Ca_Cds-COCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 CO 0 {2,S} +5 Cs 0 {2,S} + +Ca_Cds-C=SCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 Sd 0 {4,D} + +Ca_Cds-TwoDe +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +Ca_Cds-CdCd +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} + +Ca_Cds-CdCt +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Ct 0 {2,S} +6 C 0 {4,D} + +Ca_Cds-CdCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cb 0 {2,S} +6 C 0 {4,D} + +Ca_Cds-CdCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 CO 0 {2,S} +6 C 0 {4,D} + +Ca_Cds-CdC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {7,D} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} +7 C 0 {4,D} + +Ca_Cds-CtCt +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Ct 0 {2,S} + +Ca_Cds-CtCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Cb 0 {2,S} + +Ca_Cds-CtCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 CO 0 {2,S} + +Ca_Cds-CtC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ca_Cds-CbCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 Cb 0 {2,S} + +Ca_Cds-CbCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 CO 0 {2,S} + +Ca_Cds-CbC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ca_Cds-COCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 CO 0 {2,S} +5 CO 0 {2,S} + +Ca_Cds-COC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 CO 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ca_Cds-C=SC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 Sd 0 {4,D} +7 Sd 0 {5,D} + +Ck_Cds +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 R 0 {2,S} +5 R 0 {2,S} + +Ck_Cds-HH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-CsH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-CsCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} + +Ck_Cds-OneDeH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-CdH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 C 0 {4,D} + +Ck_Cds-CtH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-CbH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-COH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-C=SH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 Sd 0 {4,D} + +Ck_Cds-OneDeCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Cs 0 {2,S} + +Ck_Cds-CdCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 C 0 {4,D} + +Ck_Cds-CtCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Cs 0 {2,S} + +Ck_Cds-CbCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 Cs 0 {2,S} + +Ck_Cds-COCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 Cs 0 {2,S} + +Ck_Cds-C=SCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 Sd 0 {4,D} + +Ck_Cds-TwoDe +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +Ck_Cds-CdCd +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} + +Ck_Cds-CdCt +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Ct 0 {2,S} +6 C 0 {4,D} + +Ck_Cds-CdCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cb 0 {2,S} +6 C 0 {4,D} + +Ck_Cds-CdCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 CO 0 {2,S} +6 C 0 {4,D} + +Ck_Cds-CdC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {7,D} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} +7 C 0 {4,D} + +Ck_Cds-CtCt +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Ct 0 {2,S} + +Ck_Cds-CtCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Cb 0 {2,S} + +Ck_Cds-CtCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 CO 0 {2,S} + +Ck_Cds-CtC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ck_Cds-CbCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 Cb 0 {2,S} + +Ck_Cds-CbCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 CO 0 {2,S} + +Ck_Cds-CbC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ck_Cds-COCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 CO 0 {2,S} + +Ck_Cds-COC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ck_Cds-C=SC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 Sd 0 {4,D} +7 Sd 0 {5,D} Cdd_Cdd -1 *1 Cdd 0 {2,D} -2 *2 Cdd 0 {1,D} +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cdd 0 {1,D} {4,D} +3 R 0 {1,D} +4 R 0 {2,D} Ca_Ca -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cdd 0 {1,D} {4,D} -3 C 0 {1,D} -4 C 0 {2,D} +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cdd 0 {1,D}, {4,D} +3 C 0 {1,D} +4 C 0 {2,D} Ck_Ck -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cdd 0 {1,D} {4,D} -3 Od 0 {1,D} -4 Od 0 {2,D} +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cdd 0 {1,D}, {4,D} +3 Od 0 {1,D} +4 Od 0 {2,D} Ca_Ck -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cdd 0 {1,D} {4,D} -3 C 0 {1,D} -4 Od 0 {2,D} +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cdd 0 {1,D}, {4,D} +3 C 0 {1,D} +4 Od 0 {2,D} Ck_Ca -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Cdd 0 {1,D} {4,D} -3 Od 0 {1,D} -4 C 0 {2,D} - -Cdd_Od -1 *1 Cdd 0 {2,D} -2 *2 Od 0 {1,D} - -CO2 -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Od 0 {1,D} -3 Od 0 {1,D} - -Ck_O -1 *1 Cdd 0 {2,D} {3,D} -2 *2 Od 0 {1,D} -3 C 0 {1,D} +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cdd 0 {1,D}, {4,D} +3 Od 0 {1,D} +4 C 0 {2,D} CO_O -1 *1 CO 0 {2,D} -2 *2 Od 0 {1,D} +1 *1 CO 0 {2,D} +2 *2 Od 0 {1,D} CO/H2_O -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} CO/H/Nd_O -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 H 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} + +CO/H/Cs +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 Cs 0 {1,S} CO/H/De_O -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} CO/Nd2_O -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} CO/Nd/De_O -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} CO/De2_O -1 *1 CO 0 {2,D} {3,S} {4,S} -2 *2 Od 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} - -Ct_Ct -1 *1 Ct 0 {2,T} -2 *2 Ct 0 {1,T} - -Ct/H_Ct/H -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 H 0 {2,S} - -Ct/H_Ct/Nd -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 {Cs,O} 0 {2,S} - -Ct/H_Ct/De -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 H 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} - -Ct/Nd_Ct/H -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cs,O} 0 {1,S} -4 H 0 {2,S} - -Ct/Nd_Ct/Nd -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {2,S} - -Ct/Nd_Ct/De -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} - -Ct/De_Ct/H -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {2,S} - -Ct/De_Ct/Nd -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {2,S} - -Ct/De_Ct/De -1 *1 Ct 0 {2,T} {3,S} -2 *2 Ct 0 {1,T} {4,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {2,S} - -OCO -1 *1 Od 0 {2,D} -2 *2 CO 0 {1,D} - -OSi -1 *1 Od 0 {2,D} -2 *2 Si 0 {1,D} - -OCddO -1 *1 Od 0 {2,D} -2 *2 Cdd 0 {1,D} {3,D} -3 Od 0 {2,D} - -OSiddO -1 *1 Od 0 {2,D} -2 *2 Sidd 0 {1,D} {3,D} -3 Od 0 {2,D} - -H_rad -1 *3 H 1 - -Ct_rad -1 *3 Ct 1 {2,T} -2 Ct 0 {1,T} +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +Cds_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 R X {1,S} +4 R X {1,S} + +Cds-HH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} + +Cds-CsH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cs 0 {1,S} +4 H 0 {1,S} + +Cds-CsCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +Cds-OsH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Os 0 {1,S} +4 H 0 {1,S} + +Cds-OsCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +Cds-SsH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ss 0 {1,S} +4 H 0 {1,S} + +Cds-SsCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +Cds-OneDeH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +Cds-CdH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 C 0 {3,D} + +Cds-CtH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 H 0 {1,S} + +Cds-CbH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 H 0 {1,S} + +Cds-COH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 H 0 {1,S} + +Cds-C=SH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +Cds-OneDeCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +Cds-CdCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} + +Cds-CtCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} + +Cds-CbCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +Cds-COCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +Cds-C=SCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +Cds-TwoDe_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +Cds-CdCd_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} + +Cds-CdCt_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {1,S} +5 C 0 {3,D} + +Cds-CdCb_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cb 0 {1,S} +5 C 0 {3,D} + +Cds-CdCO_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 CO 0 {1,S} +5 C 0 {3,D} + +Cds-CdC=S_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 C 0 {3,D} + +Cds-CtCt_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} + +Cds-CtCb_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Cb 0 {1,S} + +Cds-CtCO_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 CO 0 {1,S} + +Cds-CtC=S_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} + +Cds-CbCb_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} + +Cds-CbCO_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 CO 0 {1,S} + +Cds-CbC=S_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} + +Cds-COCO_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 CO 0 {1,S} + +Cds-COC=S_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} + +Cds-C=SC=S_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {1,S} {6,D} +5 Sd 0 {3,D} +6 Sd 0 {4,D} + +Cdd_Sd +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Sd 0 {1,D} +3 R 0 {1,D} + +Cdd-Sd_Sd +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Sd 0 {1,D} +3 Sd 0 {1,D} + +Ct_R +1 *1 Ct 0 {2,T} +2 *2 R 0 {1,T} + +Ct_Ct +1 *1 Ct 0 {2,T} +2 *2 Ct 0 {1,T} + +Ct-H_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 H 0 {2,S} + +Ct-H_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} + +Ct-Cs_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} + +Ct-Cs_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} + +Ct-H_Ct-De +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} + +Ct-H_Ct-Cd +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} + +Ct-H_Ct-Ct +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} + +Ct-H_Ct-Cb +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 Cb 0 {2,S} + +Ct-H_Ct-CO +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 CO 0 {2,S} + +Ct-H_Ct-C=S +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} + +Ct-Cs_Ct-De +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} + +Ct-Cs_Ct-Cd +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} + +Ct-Cs_Ct-Ct +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} + +Ct-Cs_Ct-Cb +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 Cb 0 {2,S} + +Ct-Cs_Ct-CO +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 CO 0 {2,S} + +Ct-Cs_Ct-C=S +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} + +Ct-De_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} + +Ct-Cd_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} + +Ct-Ct_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} + +Ct-Cb_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cb 0 {1,S} +4 H 0 {2,S} + +Ct-CO_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 CO 0 {1,S} +4 H 0 {2,S} + +Ct-C=S_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 Sd 0 {3,D} + +Ct-De_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {2,S} + +Ct-Cd_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} + +Ct-Ct_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} + +Ct-Cb_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cb 0 {1,S} +4 Cs 0 {2,S} + +Ct-CO_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 CO 0 {1,S} +4 Cs 0 {2,S} + +Ct-C=S_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 Sd 0 {3,D} + +Ct-De_Ct-De +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} + +Ct-Cd_Ct-Cd +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} + +Ct-Cd_Ct-Ct +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} + +Ct-Ct_Ct-Cd +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} + +Ct-Ct_Ct-Ct +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} -O_rad -1 *3 O 1 {2,S} -2 R 0 {1,S} +Cdd_Od +1 *1 Cdd 0 {2,D} +2 *2 Od 0 {1,D} -O_pri_rad -1 *3 O 1 {2,S} -2 H 0 {1,S} +CO2 +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Od 0 {1,D} +3 Od 0 {1,D} -O_sec_rad -1 *3 O 1 {2,S} -2 R!H 0 {1,S} +Ck_O +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Od 0 {1,D} +3 C 0 {1,D} + +C=S_O +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Od 0 {1,D} +3 S 0 {1,D} + +Od_R +1 *1 Od 0 {2,D} +2 *2 {C,S} 0 {1,D} + +Od_Cd +1 *1 Od 0 {2,D} +2 *2 C 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} + +Od_Cdd +1 *1 Od 0 {2,D} +2 *2 C 0 {1,D} {3,D} +3 R 0 {2,D} + +Od_Cdd-Od +1 *1 Od 0 {2,D} +2 *2 C 0 {1,D} {3,D} +3 O 0 {2,D} + +Od_Cd-CsH +1 *1 Od 0 {2,D} +2 *2 CO 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 H 0 {2,S} + +Sd_R +1 *1 Sd 0 {2,D} +2 *2 R 0 {1,D} + +Sd_Cd +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} + +Sd_Cds-HH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-CsH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-CsCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 Cs 0 {2,S} + +Sd_Cds-OsH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Os 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-OsCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Os 0 {2,S} +4 Cs 0 {2,S} + +Sd_Cds-OneDeH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-CdH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} + +Sd_Cds-CtH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-CbH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-COH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-C=SH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 H 0 {2,S} +5 Sd 0 {3,D} + +Sd_Cds-OneDeCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 Cs 0 {2,S} + +Sd_Cds-CdCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} + +Sd_Cds-CtCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Cs 0 {2,S} + +Sd_Cds-CbCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 Cs 0 {2,S} + +Sd_Cds-COCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 Cs 0 {2,S} + +Sd_Cds-C=SCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cs 0 {2,S} +5 Sd 0 {3,D} + +Sd_Cds-TwoDe +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} + +Sd_Cds-CdCd +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} + +Sd_Cds-CdCt +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} + +Sd_Cds-CdCb +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cb 0 {2,S} +5 C 0 {3,D} + +Sd_Cds-CdCO +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 CO 0 {2,S} +5 C 0 {3,D} + +Sd_Cds-CdC=S +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {6,D} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} +6 C 0 {3,D} + +Sd_Cds-CtCt +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Ct 0 {2,S} + +Sd_Cds-CtCb +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Cb 0 {2,S} + +Sd_Cds-CtCO +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 CO 0 {2,S} + +Sd_Cds-CtC=S +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} + +Sd_Cds-CbCb +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 Cb 0 {2,S} + +Sd_Cds-CbCO +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 CO 0 {2,S} + +Sd_Cds-CbC=S +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} + +Sd_Cds-COCO +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 CO 0 {2,S} + +Sd_Cds-COC=S +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} + +Sd_Cds-C=SC=S +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 Sd 0 {3,D} +6 Sd 0 {4,D} + +Sd_Cdd +1 *1 Sd 0 {2,D} +2 *2 Cdd 0 {1,D} {3,D} +3 R 0 {2,D} + +Sd_Cdd-Sd +1 *1 Sd 0 {2,D} +2 *2 Cdd 0 {1,D} {3,D} +3 Sd 0 {2,D} -O_rad/NonDe -1 *3 O 1 {2,S} -2 {Cs,O} 0 {1,S} +// +// Radical tree +// -O_rad/OneDe -1 *3 O 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} - -Cd_rad -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 R 0 {1,S} - -Cd_pri_rad -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 H 0 {1,S} - -Cd_sec_rad -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 R!H 0 {1,S} - -Cd_rad/NonDe -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 {Cs,O} 0 {1,S} - -Cd_rad/OneDe -1 *3 Cd 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} - -Cb_rad -1 *3 Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} +YJ +union {HJ, CJ, O_rad, SJ, Y_1centerbirad} + +HJ +1 *3 H 1 + +CJ +1 *3 C 1 + +CsJ +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-HHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-OsOsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} + +CsJ-OsOsOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} + +CsJ-SsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-SsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-SsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-OsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-OsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OsOsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsSsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {H,Cs,Os,Ss} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-OneDeHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CdHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CtHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CbHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-COHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-C=SHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} + +CsJ-OneDeCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CtCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CbCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-COCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-C=SCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} + +CsJ-OneDeCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CtCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-COCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-C=SCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Sd 0 {2,D} + +CsJ-OneDeOsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} + +CsJ-OneDeSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-OneDeOsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OneDeOsOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} + +CsJ-OneDeOsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} + +CsJ-OneDeSsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OneDeSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-TwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-TwoDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +CsJ-CdCtH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 CO 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 Sd 0 {3,D} + +CsJ-CtCtH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} + +CsJ-CtCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} + +CsJ-CtCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-CtC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +CsJ-CbCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} + +CsJ-CbCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-CbC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +CsJ-COCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-COC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +CsJ-C=SC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 Sd 0 {2,D} +6 Sd 0 {3,D} + +CsJ-TwoDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +CsJ-CdCtCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 Sd 0 {3,D} + +CsJ-CtCtCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +CsJ-CbCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +CsJ-COCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-COC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +CsJ-C=SC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 Sd 0 {2,D} +6 Sd 0 {3,D} + +CsJ-TwoDeOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Os 0 {1,S} + +CsJ-TwoDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-ThreeDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 R 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} + +CdsJ-H +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 H 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} + +CdsJ-Cs +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cs 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} + +CdsJ-Cd +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} +5 R 0 {2,S} +6 R 0 {2,S} + +CdsJ-Ct +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Ct 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} + +CdsJ-Cb +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Cb 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} + +CdsJ-CO +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 CO 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} + +CdsJ-C=S +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S}, {4,D} +4 Sd 0 {3,D} +5 R 0 {2,S} +6 R 0 {2,S} + +CdsJ-Os +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Os 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} + +CdsJ-Ss +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} {4,S} {5,S} +3 Ss 0 {1,S} +4 R 0 {2,S} +5 R 0 {2,S} + +CdsJ=Cdd +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} {4,D} +3 R 0 {1,S} +4 R 0 {2,D} + +CtJ +1 *3 Ct 1 {2,T} +2 C 0 {1,T} + +CbJ +1 *3 Cb 1 + +C=SJ +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 R 0 {1,S} + +C=SJ-H +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 H 0 {1,S} + +C=SJ-Cs +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cs 0 {1,S} + +C=SJ-Cd +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +C=SJ-Ct +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Ct 0 {1,S} + +C=SJ-Cb +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cb 0 {1,S} + +C=SJ-CO +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 CO 0 {1,S} + +C=SJ-C=S +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 Sd 0 {3,D} + +C=SJ-Os +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Os 0 {1,S} + +C=SJ-Ss +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Ss 0 {1,S} CO_rad -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R 0 {1,S} +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 R 0 {1,S} CO_pri_rad -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 H 0 {1,S} CO_sec_rad -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H 0 {1,S} +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {R!H} 0 {1,S} CO_rad/NonDe -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O} 0 {1,S} +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cs,O} 0 {1,S} + +C2b +1 *3 C 1 {2,T} +2 C 1 {1,T} CO_rad/OneDe -1 *3 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} - -Cs_rad -1 *3 C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} - -C_methyl -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} - -C_pri_rad -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} - -C_rad/H2/Cs -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} - -C_rad/H2/Cd -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} - -C_rad/H2/Ct -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} - -C_rad/H2/Cb -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} - -C_rad/H2/CO -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} - -C_rad/H2/O -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} - -C_sec_rad -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} - -C_rad/H/NonDeC -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -C_rad/H/NonDeO -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} - -C_rad/H/CsO -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 O 0 {1,S} - -C_rad/H/O2 -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,S} - -C_rad/H/OneDe -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} - -C_rad/H/OneDeC -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} - -C_rad/H/OneDeO -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} - -C_rad/H/TwoDe -1 *3 C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} - -C_ter_rad -1 *3 C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} - -C_rad/NonDeC -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cs,O} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} - -C_rad/Cs3 -1 *3 C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -C_rad/NDMustO -1 *3 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} - -C_rad/OneDe -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} - -C_rad/Cs2 -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -C_rad/ODMustO -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} - -C_rad/TwoDe -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} - -C_rad/Cs -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} - -C_rad/TDMustO -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} - -C_rad/ThreeDe -1 *3 C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} - -Cd_pri_rad-Cdd/Cd -1 *3 Cd 1 {2,D} {3,S} -2 Cdd 0 {1,D} {4,D} -3 H 0 {1,S} -4 Cd 0 {2,D} - -Y_rad -1 *3 R 1 - -YXZ. -Union {YXZ.1, YXZ.2, YXZ.3, YXZ.4, YXZ.5, YXZ.6, YXZ.7, YXZ.8, YXZ.9, YXZ.10} - -Y_birad -1 *3 R {2S,2T} - -Y_rad_birad -Union {Y_rad, Y_birad} - -YXZ.1 -1 *1 {Sis,SiO,Sid,Cs,CO,Cd} 0 {2,{S,D}} {3,S} -2 *2 {Os,Sis,SiO,Sid,Cs,CO,Cd} 1 {1,{S,D}} -3 *3 R 0 {1,S} - -XZ -Union {CZ, OCO, OCddO, OSi, OSiddO} - -YXZ.6 -1 *1 {Sis,SiO,Sid,Cs,CO,Cd} 0 {2,{S,D}} {3,S} -2 *2 {Os,Sis,SiO,Sid,Cs,CO,Cd} 1 {1,{S,D}} -3 *3 R {1,1} {1,S} - -YXZ.10 -1 *1 Os 0 {2,S} {4,S} -2 *2 {SiO,Sid} 1 {1,S} {3,D} -3 Od 0 {2,D} -4 *3 R {1,1} {1,S} - -YXZ.2 -1 *1 Os 0 {2,S} {3,S} -2 *2 Cs 1 {1,S} -3 *3 R 0 {1,S} - -YXZ.3 -1 *1 Os 0 {2,S} {4,S} -2 *2 {CO,Cd} 1 {1,S} {3,D} -3 Od 0 {2,D} -4 *3 R 0 {1,S} - -YXZ.4 -1 *1 Os 0 {2,S} {3,S} -2 *2 Si 1 {1,S} -3 *3 R 0 {1,S} - -YXZ.5 -1 *1 Os 0 {2,S} {4,S} -2 *2 {SiO,Sid} 1 {1,S} {3,D} -3 Od 0 {2,D} -4 *3 R 0 {1,S} - -YXZ.7 -1 *1 Os 0 {2,S} {3,S} -2 *2 Cs 1 {1,S} -3 *3 R {1,1} {1,S} - -YXZ.8 -1 *1 Os 0 {2,S} {4,S} -2 *2 {CO,Cd} 1 {1,S} {3,D} -3 Od 0 {2,D} -4 *3 R {1,1} {1,S} - -YXZ.9 -1 *1 Os 0 {2,S} {3,S} -2 *2 Si 1 {1,S} -3 *3 R {1,1} {1,S} +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +O_rad +Union {O_pri_rad, O_sec_rad, O2b} + +O_pri_rad +1 *3 O 1 {2,S} +2 H 0 {1,S} + +O_sec_rad +1 *3 O 1 {2,S} +2 {R!H} 0 {1,S} + +O_rad/NonDe +1 *3 O 1 {2,S} +2 {Cs,Os,Ss} 0 {1,S} + +O_rad/NonDeC +1 *3 O 1 {2,S} +2 Cs 0 {1,S} + +O_rad/NonDeO +1 *3 O 1 {2,S} +2 O 0 {1,S} + +O_rad/OneDe +1 *3 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +O2b +1 *3 O 1 {2,S} +2 O 1 {1,S} + +Y_1centerbirad +1 *3 {Cs,Cd,O,S} 2 + +//CO_birad +//1 *3 C 2T {2,D} +//2 O 0 {1,D} + +O_atom_triplet +1 *3 O 2 + +SJJ +1 *3 S 2T + +CH2_triplet +1 *3 C 2 {2,S}, {3,S} +2 H 0 {1,S} +3 H 0 {1,S} + +SJ +1 *3 Ss 1 {2,S} +2 R 0 {1,S} + +SsJ +1 *3 Ss 1 {2,S} +2 R 0 {1,S} + +SsJ-H +1 *3 Ss 1 {2,S} +2 H 0 {1,S} + +SsJ-Cs +1 *3 Ss 1 {2,S} +2 Cs 0 {1,S} + +SsJ-Ss +1 *3 Ss 1 {2,S} +2 Ss 0 {1,S} + +SsJ-OneDe +1 *3 Ss 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +SsJ-Cd +1 *3 Ss 1 {2,S} +2 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + +SsJ-Ct +1 *3 Ss 1 {2,S} +2 Ct 0 {1,S} + +SsJ-Cb +1 *3 Ss 1 {2,S} +2 Cb 0 {1,S} + +SsJ-CO +1 *3 Ss 1 {2,S} +2 CO 0 {1,S} + +SsJ-C=S +1 *3 Ss 1 {2,S} +2 Cd 0 {1,S}, {3,D} +3 Sd 0 {2,D} diff --git a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/dictionary.txt.orig b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/dictionary.txt.orig new file mode 100644 index 0000000000..e8cc6e6e42 --- /dev/null +++ b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/dictionary.txt.orig @@ -0,0 +1,8133 @@ +//dictionary: f02 radical addition to multiple bond except benzene bond +//SR, Jan. 30, 2003 +// CDW : since having both Cd/H/H and Cd/H2, Cd/Nd/Nd and Cd/Nd2, Cd/De/De and Cd/De2 at the same time +// are confusing, made them uniform as Cd/H2, Cd/Nd2, and Cd/De2. 03/25/03 +//Sandeep included Y_birad in Y_rad. This enables Oa to react with multiple bond + +R_R +Union {Cd_R,Ct_R,O2d,OCO,OCddO,Sd_R} + +Cd_R +1 *1 C 0 {2,D} +2 *2 R 0 {1,D} + +Cds_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 R 0 {1,S} +4 R 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-HH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-HH_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-HH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-HH_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-HH_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-HH_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-HH_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-HH_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-HH_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-HH_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-HH_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-HH_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-HH_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-HH_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-HH_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-HH_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-HH_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-HH_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-HH_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-HH_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-HH_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-HH_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-HH_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-HH_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-HH_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-HH_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-HH_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-HH_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-HH_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-HH_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-CsH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CsH_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CsH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CsH_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsH_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CsH_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsH_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CsH_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CsH_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsH_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CsH_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CsH_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsH_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsH_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsH_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsH_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsH_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsH_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsH_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsH_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsH_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CsH_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CsH_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CsH_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CsH_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CsH_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsH_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsH_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CsH_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsH_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-CsCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CsCs_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CsCs_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CsCs_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsCs_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CsCs_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsCs_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CsCs_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CsCs_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CsCs_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CsCs_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CsCs_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsCs_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsCs_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsCs_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsCs_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsCs_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsCs_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CsCs_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsCs_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CsCs_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CsCs_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CsCs_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CsCs_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CsCs_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CsCs_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CsCs_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CsCs_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CsCs_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CsCs_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-SsH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-SsCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-SsSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OsH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OsCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OsOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OsSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OneDe_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 R 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-OneDeH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CdH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdH_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdH_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdH_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdH_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} + +Cds-CdH_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdH_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdH_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdH_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {5,D} + +Cds-CdH_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdH_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdH_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} + +Cds-CtH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CtH_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CtH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CtH_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtH_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CtH_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtH_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CtH_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CtH_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtH_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CtH_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CtH_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtH_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtH_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtH_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtH_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtH_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtH_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtH_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtH_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtH_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CtH_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CtH_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CtH_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CtH_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CtH_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtH_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtH_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CtH_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtH_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-CbH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbH_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CbH_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CbH_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbH_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CbH_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbH_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CbH_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CbH_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbH_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CbH_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CbH_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbH_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbH_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbH_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbH_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbH_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbH_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbH_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbH_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbH_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CbH_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CbH_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CbH_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CbH_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CbH_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbH_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbH_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CbH_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbH_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-COH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 H 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-C=SH_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-OneDeCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CdCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCs_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCs_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCs_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCs_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} + +Cds-CdCs_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCs_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCs_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCs_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {5,D} + +Cds-CdCs_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCs_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCs_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} + +Cds-CtCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CtCs_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CtCs_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CtCs_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCs_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CtCs_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCs_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CtCs_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CtCs_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCs_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CtCs_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CtCs_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCs_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCs_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCs_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCs_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCs_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCs_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCs_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCs_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCs_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CtCs_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CtCs_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CtCs_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CtCs_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CtCs_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCs_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCs_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCs_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCs_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-CbCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbCs_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CbCs_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CbCs_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbCs_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CbCs_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbCs_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CbCs_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CbCs_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CbCs_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CbCs_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CbCs_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbCs_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbCs_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbCs_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbCs_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbCs_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbCs_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CbCs_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbCs_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CbCs_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CbCs_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CbCs_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CbCs_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CbCs_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CbCs_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CbCs_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CbCs_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CbCs_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CbCs_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-COCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-C=SCs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-OneDeSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CdSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CtSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-COSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 Ss 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-C=SSs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 Ss 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-OneDeOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CdOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CtOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-COOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 Os 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-C=SOs_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {5,D} +4 Os 0 {1,S} +5 Sd 0 {3,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-TwoDe_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CdCd_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} + +Cds-CdCd_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} + +Cds-CdCd_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} + +Cds-CdCd_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {6,D} + +Cds-CdCd_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {10,D} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} +10 C 0 {6,D} + +Cds-CdCd_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} + +Cds-CdCd_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} + +Cds-CdCd_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cd 0 {2,S} {9,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} +9 C 0 {5,D} + +Cds-CdCd_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Cd 0 {2,S} {10,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} +10 C 0 {5,D} + +Cds-CdCd_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {8,D} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {4,D} + +Cds-CdCd_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {9,D} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {4,D} + +Cds-CdCd_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 Cd 0 {1,S} {10,D} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} +10 C 0 {4,D} + +Cds-CdCt_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCt_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCt_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCt_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {8,D} +7 C 0 {3,D} +8 C 0 {6,D} + +Cds-CdCt_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {9,D} +7 C 0 {3,D} +8 C 0 {5,D} +9 C 0 {6,D} + +Cds-CdCt_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Ct 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCt_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cb 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCt_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 CO 0 {2,S} +7 C 0 {3,D} +8 C 0 {5,D} + +Cds-CdCt_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {9,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} +9 C 0 {5,D} + +Cds-CdCt_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} +7 C 0 {3,D} + +Cds-CdCt_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {8,D} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {3,D} + +Cds-CdCt_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {9,D} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} +9 C 0 {3,D} + +Cds-CdCb_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 Cb 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CdCO_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cd 0 {1,S} {7,D} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} +7 C 0 {3,D} + +Cds-CdC=S_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cd 0 {1,S} {8,D} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} +8 C 0 {3,D} + +Cds-CtCt_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CtCt_Cds-HH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} + +Cds-CtCt_Cds-CsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +Cds-CtCt_Cds-CsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCt_Cds-OsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 H 0 {2,S} + +Cds-CtCt_Cds-OsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCt_Cds-OsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Os 0 {2,S} + +Cds-CtCt_Cds-SsH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 H 0 {2,S} + +Cds-CtCt_Cds-SsCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cs 0 {2,S} + +Cds-CtCt_Cds-SsOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Os 0 {2,S} + +Cds-CtCt_Cds-SsSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ss 0 {2,S} + +Cds-CtCt_Cds-OneDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 R 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-OneDeH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-CdH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCt_Cds-CtH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCt_Cds-CbH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-COH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-C=SH +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 H 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-OneDeCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-CdCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCt_Cds-CtCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCt_Cds-CbCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-COCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-C=SCs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cs 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-OneDeOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-CdOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCt_Cds-CtOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCt_Cds-CbOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-COOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-C=SOs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Os 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-OneDeSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-CdSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 C 0 {6,D} + +Cds-CtCt_Cds-CtSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCt_Cds-CbSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-COSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-C=SSs +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ss 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-TwoDe +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +Cds-CtCt_Cds-CdCd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 C 0 {5,D} +8 C 0 {6,D} + +Cds-CtCt_Cds-CdCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Ct 0 {2,S} +7 C 0 {5,D} + +Cds-CtCt_Cds-CdCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cb 0 {2,S} +7 C 0 {5,D} + +Cds-CtCt_Cds-CdCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 CO 0 {2,S} +7 C 0 {5,D} + +Cds-CtCt_Cds-CdC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {8,D} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} +8 C 0 {5,D} + +Cds-CtCt_Cds-CtCt +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Ct 0 {2,S} + +Cds-CtCt_Cds-CtCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-CtCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-CtC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Ct 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-CbCb +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cb 0 {2,S} + +Cds-CtCt_Cds-CbCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-CbC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cb 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-COCO +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 CO 0 {2,S} + +Cds-CtCt_Cds-COC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 CO 0 {2,S} +6 Cd 0 {2,S} {7,D} +7 Sd 0 {6,D} + +Cds-CtCt_Cds-C=SC=S +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 Cd 0 {2,S} {7,D} +6 Cd 0 {2,S} {8,D} +7 Sd 0 {5,D} +8 Sd 0 {6,D} + +Cds-CtCb_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 Cb 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CtCO_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Ct 0 {1,S} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CtC=S_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-CbCb_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbCO_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 Cb 0 {1,S} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-CbC=S_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-COCO_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {5,S} {6,S} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 R 0 {2,S} +6 R 0 {2,S} + +Cds-COC=S_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {6,S} {7,S} +3 CO 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 R 0 {2,S} +7 R 0 {2,S} + +Cds-C=SC=S_Cds +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cd 0 {1,D} {7,S} {8,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {1,S} {6,D} +5 Sd 0 {3,D} +6 Sd 0 {4,D} +7 R 0 {2,S} +8 R 0 {2,S} + +Cds_Cdd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D} +3 R 0 {1,S} +4 R 0 {1,S} + +Cds_Ca +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 R 0 {1,S} +4 R 0 {1,S} +5 C 0 {2,D} + +Cds-HH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +Cds-CsH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +Cds-CsCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +Cds-OneDeH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 C 0 {2,D} + +Cds-CdH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} + +Cds-CtH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} + +Cds-CbH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} + +Cds-COH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} + +Cds-C=SH_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} + +Cds-OneDeCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 C 0 {2,D} + +Cds-CdCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 C 0 {4,D} + +Cds-CtCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} + +Cds-CbCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} + +Cds-COCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} + +Cds-C=SCs_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} + +Cds-TwoDe_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 C 0 {2,D} + +Cds-CdCd_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 C 0 {3,D} +7 C 0 {4,D} + +Cds-CdCt_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {6,D} +4 Ct 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +Cds-CdCb_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {6,D} +4 Cb 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +Cds-CdCO_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {6,D} +4 CO 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +Cds-CdC=S_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {7,D} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} +7 C 0 {3,D} + +Cds-CtCt_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} +5 C 0 {2,D} + +Cds-CtCb_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Ct 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} + +Cds-CtCO_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Ct 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} + +Cds-CtC=S_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} + +Cds-CbCb_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} +5 C 0 {2,D} + +Cds-CbCO_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cb 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} + +Cds-CbC=S_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} + +Cds-COCO_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 CO 0 {1,S} +4 CO 0 {1,S} +5 C 0 {2,D} + +Cds-COC=S_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 CO 0 {1,S} +4 Cd 0 {1,S} {6,D} +5 C 0 {2,D} +6 Sd 0 {4,D} + +Cds-C=SC=S_Ca +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {7,D} +5 C 0 {2,D} +6 Sd 0 {3,D} +7 Sd 0 {4,D} + +Cds_Ck +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 R 0 {1,S} +4 R 0 {1,S} +5 Od 0 {2,D} + +Cds-HH_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Od 0 {2,D} + +Cds-CsH_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 Cs 0 {1,S} +5 Od 0 {2,D} + +Cds-OneDeH_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} + +Cds-CsCs_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Od 0 {2,D} + +Cds-OneDeCs_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 Cs 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} + +Cds-TwoDe_Ck +1 *1 Cd 0 {2,D}, {3,S}, {4,S} +2 *2 Cdd 0 {1,D}, {5,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} +5 Od 0 {2,D} + +Cdd_Cds +1 *1 Cdd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} + +Ca_Cds +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 R 0 {2,S} +5 R 0 {2,S} + +Ca_Cds-HH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-CsH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-CsCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} + +Ca_Cds-OneDeH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-CdH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 C 0 {4,D} + +Ca_Cds-CtH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-CbH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-COH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 CO 0 {2,S} +5 H 0 {2,S} + +Ca_Cds-C=SH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 Sd 0 {4,D} + +Ca_Cds-OneDeCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Cs 0 {2,S} + +Ca_Cds-CdCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 C 0 {4,D} + +Ca_Cds-CtCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Cs 0 {2,S} + +Ca_Cds-CbCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 Cs 0 {2,S} + +Ca_Cds-COCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 CO 0 {2,S} +5 Cs 0 {2,S} + +Ca_Cds-C=SCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 Sd 0 {4,D} + +Ca_Cds-TwoDe +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +Ca_Cds-CdCd +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} + +Ca_Cds-CdCt +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Ct 0 {2,S} +6 C 0 {4,D} + +Ca_Cds-CdCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cb 0 {2,S} +6 C 0 {4,D} + +Ca_Cds-CdCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 CO 0 {2,S} +6 C 0 {4,D} + +Ca_Cds-CdC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {7,D} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} +7 C 0 {4,D} + +Ca_Cds-CtCt +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Ct 0 {2,S} + +Ca_Cds-CtCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Cb 0 {2,S} + +Ca_Cds-CtCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 CO 0 {2,S} + +Ca_Cds-CtC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Ct 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ca_Cds-CbCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 Cb 0 {2,S} + +Ca_Cds-CbCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 CO 0 {2,S} + +Ca_Cds-CbC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cb 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ca_Cds-COCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 CO 0 {2,S} +5 CO 0 {2,S} + +Ca_Cds-COC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 CO 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ca_Cds-C=SC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 C 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 Sd 0 {4,D} +7 Sd 0 {5,D} + +Ck_Cds +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 R 0 {2,S} +5 R 0 {2,S} + +Ck_Cds-HH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 H 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-CsH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cs 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-CsCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cs 0 {2,S} +5 Cs 0 {2,S} + +Ck_Cds-OneDeH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-CdH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 C 0 {4,D} + +Ck_Cds-CtH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-CbH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-COH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 H 0 {2,S} + +Ck_Cds-C=SH +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 H 0 {2,S} +6 Sd 0 {4,D} + +Ck_Cds-OneDeCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 Cs 0 {2,S} + +Ck_Cds-CdCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 C 0 {4,D} + +Ck_Cds-CtCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Cs 0 {2,S} + +Ck_Cds-CbCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 Cs 0 {2,S} + +Ck_Cds-COCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 Cs 0 {2,S} + +Ck_Cds-C=SCs +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cs 0 {2,S} +6 Sd 0 {4,D} + +Ck_Cds-TwoDe +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} + +Ck_Cds-CdCd +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 C 0 {4,D} +7 C 0 {5,D} + +Ck_Cds-CdCt +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Ct 0 {2,S} +6 C 0 {4,D} + +Ck_Cds-CdCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cb 0 {2,S} +6 C 0 {4,D} + +Ck_Cds-CdCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 CO 0 {2,S} +6 C 0 {4,D} + +Ck_Cds-CdC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {7,D} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} +7 C 0 {4,D} + +Ck_Cds-CtCt +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Ct 0 {2,S} + +Ck_Cds-CtCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Cb 0 {2,S} + +Ck_Cds-CtCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 CO 0 {2,S} + +Ck_Cds-CtC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Ct 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ck_Cds-CbCb +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 Cb 0 {2,S} + +Ck_Cds-CbCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 CO 0 {2,S} + +Ck_Cds-CbC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cb 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ck_Cds-COCO +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 CO 0 {2,S} + +Ck_Cds-COC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 CO 0 {2,S} +5 Cd 0 {2,S} {6,D} +6 Sd 0 {5,D} + +Ck_Cds-C=SC=S +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cd 0 {1,D} {4,S} {5,S} +3 Od 0 {1,D} +4 Cd 0 {2,S} {6,D} +5 Cd 0 {2,S} {7,D} +6 Sd 0 {4,D} +7 Sd 0 {5,D} + +Cdd_Cdd +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Cdd 0 {1,D} {4,D} +3 R 0 {1,D} +4 R 0 {2,D} + +Ca_Ca +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cdd 0 {1,D}, {4,D} +3 C 0 {1,D} +4 C 0 {2,D} + +Ck_Ck +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cdd 0 {1,D}, {4,D} +3 Od 0 {1,D} +4 Od 0 {2,D} + +Ca_Ck +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cdd 0 {1,D}, {4,D} +3 C 0 {1,D} +4 Od 0 {2,D} + +Ck_Ca +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Cdd 0 {1,D}, {4,D} +3 Od 0 {1,D} +4 C 0 {2,D} + +CO_O +1 *1 CO 0 {2,D} +2 *2 Od 0 {1,D} + +CO/H2_O +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} + +CO/H/Nd_O +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 {Cs,O} 0 {1,S} + +CO/H/De_O +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CO/Nd2_O +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} + +CO/Nd/De_O +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 {Cs,O} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CO/De2_O +1 *1 CO 0 {2,D}, {3,S}, {4,S} +2 *2 Od 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +Cds_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 R 0 {1,S} +4 R 0 {1,S} + +Cds-HH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 H 0 {1,S} +4 H 0 {1,S} + +Cds-CsH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cs 0 {1,S} +4 H 0 {1,S} + +Cds-CsCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +Cds-OneDeH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +Cds-CdH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 C 0 {3,D} + +Cds-CtH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 H 0 {1,S} + +Cds-CbH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 H 0 {1,S} + +Cds-COH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 H 0 {1,S} + +Cds-C=SH_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +Cds-OneDeCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +Cds-CdCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 C 0 {3,D} + +Cds-CtCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} + +Cds-CbCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +Cds-COCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +Cds-C=SCs_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +Cds-TwoDe_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +Cds-CdCd_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {1,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} + +Cds-CdCt_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {1,S} +5 C 0 {3,D} + +Cds-CdCb_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cb 0 {1,S} +5 C 0 {3,D} + +Cds-CdCO_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 CO 0 {1,S} +5 C 0 {3,D} + +Cds-CdC=S_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {6,D} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} +6 C 0 {3,D} + +Cds-CtCt_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Ct 0 {1,S} + +Cds-CtCb_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Cb 0 {1,S} + +Cds-CtCO_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 CO 0 {1,S} + +Cds-CtC=S_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Ct 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} + +Cds-CbCb_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 Cb 0 {1,S} + +Cds-CbCO_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 CO 0 {1,S} + +Cds-CbC=S_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cb 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} + +Cds-COCO_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 CO 0 {1,S} + +Cds-COC=S_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 CO 0 {1,S} +4 Cd 0 {1,S} {5,D} +5 Sd 0 {4,D} + +Cds-C=SC=S_Sd +1 *1 Cd 0 {2,D} {3,S} {4,S} +2 *2 Sd 0 {1,D} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {1,S} {6,D} +5 Sd 0 {3,D} +6 Sd 0 {4,D} + +Cdd_Sd +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Sd 0 {1,D} +3 R 0 {1,D} + +Cdd-Sd_Sd +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Sd 0 {1,D} +3 Sd 0 {1,D} + +<<<<<<< HEAD +======= +Cb_R +1 *1 Cb 0 {2,B} +2 *2 R 0 {1,B} + +>>>>>>> 6ec57c71a65dc848d3668e1f1d45e26d39f8f8a8 +Ct_R +1 *1 Ct 0 {2,T} +2 *2 R 0 {1,T} + +Ct_Ct +1 *1 Ct 0 {2,T} +2 *2 Ct 0 {1,T} + +Ct-H_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 H 0 {2,S} + +Ct-H_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 Cs 0 {2,S} + +Ct-Cs_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 H 0 {2,S} + +Ct-Cs_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 Cs 0 {2,S} + +Ct-H_Ct-De +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} + +Ct-H_Ct-Cd +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} + +Ct-H_Ct-Ct +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 Ct 0 {2,S} + +Ct-H_Ct-Cb +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 Cb 0 {2,S} + +Ct-H_Ct-CO +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 CO 0 {2,S} + +Ct-H_Ct-C=S +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 H 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} + +Ct-Cs_Ct-De +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} + +Ct-Cs_Ct-Cd +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} + +Ct-Cs_Ct-Ct +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 Ct 0 {2,S} + +Ct-Cs_Ct-Cb +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 Cb 0 {2,S} + +Ct-Cs_Ct-CO +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 CO 0 {2,S} + +Ct-Cs_Ct-C=S +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cs 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} + +Ct-De_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {2,S} + +Ct-Cd_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} + +Ct-Ct_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} + +Ct-Cb_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cb 0 {1,S} +4 H 0 {2,S} + +Ct-CO_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 CO 0 {1,S} +4 H 0 {2,S} + +Ct-C=S_Ct-H +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 H 0 {2,S} +5 Sd 0 {3,D} + +Ct-De_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {2,S} + +Ct-Cd_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} + +Ct-Ct_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} + +Ct-Cb_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cb 0 {1,S} +4 Cs 0 {2,S} + +Ct-CO_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 CO 0 {1,S} +4 Cs 0 {2,S} + +Ct-C=S_Ct-Cs +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 Cs 0 {2,S} +5 Sd 0 {3,D} + +Ct-De_Ct-De +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} + +Ct-Cd_Ct-Cd +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} + +Ct-Cd_Ct-Ct +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Cd 0 {1,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} + +Ct-Ct_Ct-Cd +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Ct 0 {1,S} +4 Cd 0 {2,S} {5,D} +5 C 0 {4,D} + +Ct-Ct_Ct-Ct +1 *1 Ct 0 {2,T}, {3,S} +2 *2 Ct 0 {1,T}, {4,S} +3 Ct 0 {1,S} +4 Ct 0 {2,S} + +Cdd_Od +1 *1 Cdd 0 {2,D} +2 *2 Od 0 {1,D} + +CO2 +1 *1 Cdd 0 {2,D}, {3,D} +2 *2 Od 0 {1,D} +3 Od 0 {1,D} + +Ck_O +1 *1 Cdd 0 {2,D} {3,D} +2 *2 Od 0 {1,D} +3 C 0 {1,D} + +O2d +1 *1 Od 0 {2,D} +2 *2 Od 0 {1,D} + +OCddO +1 *1 Od 0 {2,D} +2 *2 Cdd 0 {1,D} {3,D} +3 Od 0 {2,D} + +OCO +1 *1 Od 0 {2,D} +2 *2 CO 0 {1,D} + +Sd_R +1 *1 Sd 0 {2,D} +2 *2 R 0 {1,D} + +Sd_Cd +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 R 0 {2,S} +4 R 0 {2,S} + +Sd_Cds-HH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 H 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-CsH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-CsCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cs 0 {2,S} +4 Cs 0 {2,S} + +Sd_Cds-OneDeH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-CdH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 H 0 {2,S} +5 C 0 {3,D} + +Sd_Cds-CtH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-CbH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-COH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 H 0 {2,S} + +Sd_Cds-C=SH +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 H 0 {2,S} +5 Sd 0 {3,D} + +Sd_Cds-OneDeCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 Cs 0 {2,S} + +Sd_Cds-CdCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cs 0 {2,S} +5 C 0 {3,D} + +Sd_Cds-CtCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Cs 0 {2,S} + +Sd_Cds-CbCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 Cs 0 {2,S} + +Sd_Cds-COCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 Cs 0 {2,S} + +Sd_Cds-C=SCs +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cs 0 {2,S} +5 Sd 0 {3,D} + +Sd_Cds-TwoDe +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 {Cd,Ct,Cb,CO} 0 {2,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} + +Sd_Cds-CdCd +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 C 0 {3,D} +6 C 0 {4,D} + +Sd_Cds-CdCt +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Ct 0 {2,S} +5 C 0 {3,D} + +Sd_Cds-CdCb +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cb 0 {2,S} +5 C 0 {3,D} + +Sd_Cds-CdCO +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 CO 0 {2,S} +5 C 0 {3,D} + +Sd_Cds-CdC=S +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {6,D} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} +6 C 0 {3,D} + +Sd_Cds-CtCt +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Ct 0 {2,S} + +Sd_Cds-CtCb +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Cb 0 {2,S} + +Sd_Cds-CtCO +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 CO 0 {2,S} + +Sd_Cds-CtC=S +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Ct 0 {2,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} + +Sd_Cds-CbCb +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 Cb 0 {2,S} + +Sd_Cds-CbCO +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 CO 0 {2,S} + +Sd_Cds-CbC=S +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cb 0 {2,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} + +Sd_Cds-COCO +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 CO 0 {2,S} + +Sd_Cds-COC=S +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 CO 0 {2,S} +4 Cd 0 {2,S} {5,D} +5 Sd 0 {4,D} + +Sd_Cds-C=SC=S +1 *1 Sd 0 {2,D} +2 *2 Cd 0 {1,D} {3,S} {4,S} +3 Cd 0 {2,S} {5,D} +4 Cd 0 {2,S} {6,D} +5 Sd 0 {3,D} +6 Sd 0 {4,D} + +Sd_Cdd +1 *1 Sd 0 {2,D} +2 *2 Cdd 0 {1,D} {3,D} +3 R 0 {2,D} + +Sd_Cdd-Sd +1 *1 Sd 0 {2,D} +2 *2 Cdd 0 {1,D} {3,D} +3 Sd 0 {2,D} + +// +// Radical tree +// + +YJ +union {HJ, CJ, O_rad, SJ, Y_1centerbirad} + +HJ +1 *3 H 1 + +CJ +1 *3 C 1 + +CsJ +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-HHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-OsOsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} + +CsJ-OsOsOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} + +CsJ-SsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-SsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-SsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-OsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-OsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OsOsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsSsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {H,Cs,Os,Ss} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-OneDeHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CdHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CtHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CbHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-COHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-C=SHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} + +CsJ-OneDeCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CtCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CbCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-COCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-C=SCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} + +CsJ-OneDeCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CtCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-COCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-C=SCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Sd 0 {2,D} + +CsJ-OneDeOsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} + +CsJ-OneDeSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-OneDeOsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OneDeOsOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} + +CsJ-OneDeOsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} + +CsJ-OneDeSsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OneDeSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-TwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-TwoDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +CsJ-CdCtH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 CO 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 Sd 0 {3,D} + +CsJ-CtCtH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} + +CsJ-CtCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} + +CsJ-CtCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-CtC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +CsJ-CbCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} + +CsJ-CbCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-CbC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +CsJ-COCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-COC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +CsJ-C=SC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 Sd 0 {2,D} +6 Sd 0 {3,D} + +CsJ-TwoDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +CsJ-CdCtCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 Sd 0 {3,D} + +CsJ-CtCtCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +CsJ-CbCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +CsJ-COCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-COC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +CsJ-C=SC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 Sd 0 {2,D} +6 Sd 0 {3,D} + +CsJ-TwoDeOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Os 0 {1,S} + +CsJ-TwoDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-ThreeDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 R 0 {1,S} + +CdsJ-H +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 H 0 {1,S} + +CdsJ-Cs +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} + +CdsJ-Cd +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ-Ct +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} + +CdsJ-Cb +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cb 0 {1,S} + +CdsJ-CO +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 CO 0 {1,S} + +CdsJ-C=S +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 Sd 0 {3,D} + +CdsJ-Os +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Os 0 {1,S} + +CdsJ-Ss +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Ss 0 {1,S} + +CtJ +1 *3 Ct 1 {2,T} +2 C 0 {1,T} + +CbJ +1 *3 Cb 1 + +C=SJ +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 R 0 {1,S} + +C=SJ-H +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 H 0 {1,S} + +C=SJ-Cs +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cs 0 {1,S} + +C=SJ-Cd +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +C=SJ-Ct +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Ct 0 {1,S} + +C=SJ-Cb +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cb 0 {1,S} + +C=SJ-CO +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 CO 0 {1,S} + +C=SJ-C=S +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 Sd 0 {3,D} + +C=SJ-Os +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Os 0 {1,S} + +C=SJ-Ss +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Ss 0 {1,S} + +CO_rad +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 R 0 {1,S} + +CO_pri_rad +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 H 0 {1,S} + +CO_sec_rad +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {R!H} 0 {1,S} + +CO_rad/NonDe +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cs,O} 0 {1,S} + +C2b +1 *3 C 1 {2,T} +2 C 1 {1,T} + +CO_rad/OneDe +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +O_rad +Union {O_pri_rad, O_sec_rad, O2b} + +O_pri_rad +1 *3 O 1 {2,S} +2 H 0 {1,S} + +O_sec_rad +1 *3 O 1 {2,S} +2 {R!H} 0 {1,S} + +O_rad/NonDeC +1 *3 O 1 {2,S} +2 Cs 0 {1,S} + +O_rad/NonDeO +1 *3 O 1 {2,S} +2 O 0 {1,S} + +O_rad/OneDe +1 *3 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +O2b +1 *3 O 1 {2,S} +2 O 1 {1,S} + +Y_1centerbirad +1 *3 {Cs,Cd,O,S} 2 + +//CO_birad +//1 *3 C 2T {2,D} +//2 O 0 {1,D} + +O_atom_triplet +1 *3 O 2 + +SJJ +1 *3 S 2T + +CH2_triplet +1 *3 C 2 {2,S}, {3,S} +2 H 0 {1,S} +3 H 0 {1,S} + +SJ +1 *3 Ss 1 {2,S} +2 R 0 {1,S} + +SsJ +1 *3 Ss 1 {2,S} +2 R 0 {1,S} + +SsJ-H +1 *3 Ss 1 {2,S} +2 H 0 {1,S} + +SsJ-Cs +1 *3 Ss 1 {2,S} +2 Cs 0 {1,S} + +SsJ-Ss +1 *3 Ss 1 {2,S} +2 Ss 0 {1,S} + +SsJ-OneDe +1 *3 Ss 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +SsJ-Cd +1 *3 Ss 1 {2,S} +2 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + +SsJ-Ct +1 *3 Ss 1 {2,S} +2 Ct 0 {1,S} + +SsJ-Cb +1 *3 Ss 1 {2,S} +2 Cb 0 {1,S} + +SsJ-CO +1 *3 Ss 1 {2,S} +2 CO 0 {1,S} + +SsJ-C=S +1 *3 Ss 1 {2,S} +2 Cd 0 {1,S}, {3,D} +3 Sd 0 {2,D} + diff --git a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/forbiddenGroups.txt index 7fc4cdf556..4a438bca48 100644 --- a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/forbiddenGroups.txt +++ b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/forbiddenGroups.txt @@ -1,14 +1,10 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// dictionary -// -//////////////////////////////////////////////////////////////////////////////// - O2_birad -1 *3 O 1 {2,S} -2 O 1 {1,S} +1 *3 O 1 {2,S} +2 O 1 {1,S} O2d -1 *1 O 0 {2,D} -2 *2 O 0 {1,D} +1 *1 O 0 {2,D} +2 *2 O 0 {1,D} + + diff --git a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/rateLibrary.txt b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/rateLibrary.txt old mode 100755 new mode 100644 index 90159fffa8..f9c87516d9 --- a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/rateLibrary.txt @@ -1,140 +1,2716 @@ -// The format for the data in this rate library +// rate library for f02: Radical addition to multiple bond +// original from rate_library_4.txt. Cath. 03/07/28 + +// JS. define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -269 XZ Y_rad_birad 300-1500 1.00e+13 0.00 0.00 0.50 0 0 0 0 0 Default -281 Cd/H2 H_rad 300-1500 1.00e+13 0.00 0.00 1.20 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -282 Cd/H/Nd H_rad 300-1500 1.00e+13 0.00 0.00 2.90 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -283 Cd/Nd2 H_rad 300-1500 1.00e+13 0.00 0.00 2.90 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -284 Cd/H2 Cs_rad 300-1500 8.50e+10 0.00 0.00 7.80 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -285 Cd/H/Nd Cs_rad 300-1500 8.50e+10 0.00 0.00 10.60 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -286 Cd/Nd2 Cs_rad 300-1500 8.50e+10 0.00 0.00 10.60 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -287 Cd/H2 O_rad/NonDe 300-1500 1.00e+11 0.00 0.00 12.50 0 0 0 0 5 Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57] -288 Cd/H/Nd O_rad/NonDe 300-1500 1.00e+11 0.00 0.00 11.00 0 0 0 0 5 Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57] -289 Cd/Nd2 O_rad/NonDe 300-1500 1.00e+11 0.00 0.00 7.60 0 0 0 0 5 Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57] -290 Cd/H2_Cd/H2 H_rad 200-1100 1.99e+09 1.28 0.00 1.29 *2 0 0 0 4 Baulch et al. [94] literature review. -291 Cd/H2_Cd/H2 C_methyl 300-2500 1.66e+11 0.00 0.00 7.71 *1.3 0 0 0 4 Tsang et al. [89] literature review. -292 Cd/H2_Cd/H2 C_rad/H2/Cs 298-1500 1.99e+03 2.44 0.00 5.37 0 0 0 0 2 Knyazev et al. [147] -293 Cd/H2_Cd/H2 C_rad/H2/O 300-2500 2.41e+10 0.00 0.00 6.96 *5 0 0 0 4 Tsang et al. [90] literature review. -294 Cd/H2_Cd/H2 Cd_pri_rad 1260-1310 1.00e+11 0.00 0.00 2.01 0 0 0 0 5 Weissman and Benson [148] Estimated values. -295 Cd/H2_Cd/H2 O_pri_rad 300-1500 2.71e+12 0.00 0.00 0.00 0 0 0 0 4 Tsang et al. [89] literature review. -296 Cd/H2_Cd/H/Nd H_rad 500-2500 1.30e+13 0.00 0.00 1.56 0 0 0 0 4 Tsang [149] experiments and limited review. -297 Cd/H2_Cd/H/Nd C_methyl 298-1500 1.28e+05 2.28 0.00 6.60 0 0 0 0 4 Knyazev et al. [150] -298 Cd/H2_Cd/H/Nd C_methyl 300-2500 1.69e+11 0.00 0.00 7.41 *1.4 0 0 0 4 Tsang [93] literature review. -299 Cd/H2_Cd/H/Nd C_rad/H2/Cd 762-811 3.55e+11 0.00 0.00 16.89 0 0 0 0 4 Barbe et al. [151] Data are estimated. -300 Cd/H2_Cd/H/Nd C_rad/Cs3 300-2500 3.07e+09 0.00 0.00 5.88 *10 0 0 0 4 Tsang [93] literature review. -301 Cd/H2_Cd/H/De C_methyl 743-772 3.16e+10 0.00 0.00 7.49 0 0 0 0 5 Perrin et al. [152] Data are estimated. -302 Cd/H2_Cd/Nd2 H_rad 712-779 6.21e+12 0.25 0.00 1.46 0 0 0 0 4 Knyazev et al. [153] -303 Cd/H2_Cd/Nd2 C_methyl 391-449 2.51e+11 0.00 0.00 6.70 0 0 0 0 4 Seres et al. [154] Data derived from fitting a complex mechanism. -304 Cd/H/Nd_Cd/H2 H_rad 500-2500 1.30e+13 0.00 0.00 3.26 0 0 0 0 4 Tsang [149] experiments and limited review. -305 Cd/H/Nd_Cd/H2 C_methyl 298-1500 1.00e+04 2.57 0.00 7.71 0 0 0 0 4 Knyazev et al. [147] -306 Cd/H/Nd_Cd/H2 C_methyl 300-2500 9.64e+10 0.00 0.00 8.01 *3 0 0 0 4 Tsang [93] literature review. -307 Cd/Nd2_Cd/H2 C_methyl 560-650 2.23e+11 0.00 0.00 10.59 0 0 0 0 5 Slagle et al. [155] Data derived from detailed balance/reverse rate. -308 Cd/H2_Ca H_rad 300-1500 1.00e+13 0.00 0.00 1.20 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -309 Cd/H/Nd_Ca H_rad 300-1500 1.00e+13 0.00 0.00 2.90 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -310 Cd/Nd2_Ca H_rad 300-1500 1.00e+13 0.00 0.00 2.90 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -311 Cd/H2_Ca Cs_rad 300-1500 8.50e+10 0.00 0.00 7.80 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -312 Cd/H/Nd_Ca Cs_rad 300-1500 8.50e+10 0.00 0.00 10.60 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -313 Cd/Nd2_Ca Cs_rad 300-1500 8.50e+10 0.00 0.00 10.60 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] -314 Cd/H2_Ca C_methyl 573-595 5.75e+10 0.00 0.00 6.84 0 0 0 0.2 5 Scherzer et al. [156] Data derived from fitting a complex mechanism. -315 Ca_Cd/H2 H_rad 350-1200 1.20e+11 0.69 0.00 3.00 *2.5 0 0 0 4 Tsang et al. [157] -316 Ca_Cd/H2 C_methyl 996-1180 1.58e+11 0.00 0.00 4.97 0 0 0 0 5 Tsang [158] Data is estimated. -317 CO_O H_rad 300-1500 1.00e+11 0.00 0.00 11.90 0 0 0 0 5 Curran et al. [8] in his reaction type 18. -318 CO_O Cs_rad 300-1500 1.00e+11 0.00 0.00 11.90 0 0 0 0 5 Curran et al. [8] in his reaction type 18. -319 CO_O CO_pri_rad 300-1500 5.20e+11 0.00 0.00 6.56 0 0 0 0 4 Bozzelli et al. [144] based on CH3 addition to CO (Anastasi and Maw) -320 CO_O O_rad/OneDe 300-1500 1.30e+11 0.00 0.00 7.40 0 0 0 0 5 Curran esitmation [159] in DME oxidation modeling for ketohydroperoxide decomposition. -321 CO/H2_O C_rad/H2/Cs 333-363 7.94e+10 0.00 0.00 6.70 0 0 0 0.47 5 Knoll et al. [160] Data derived from fitting a complex mechanism. -322 CO/Nd2_O C_methyl 413-563 3.16e+10 0.00 0.00 11.51 0 0 0 1.15 3 Knoll et al. [161] -323 Ct/H_Ct/H H_rad 300-2000 2.75e+12 0.00 0.00 2.42 0 0 0 0 4 Warnatz [134] literature review. -324 Ct/H_Ct/H C_methyl 370-478 1.88e+11 0.00 0.00 7.77 0 0 0 0 4 E.W. Diau and M.C. Lin [162] RRK(M) extrapolation. -325 Ct/H_Ct/H C_rad/H2/Cs 373-473 2.51e+10 0.00 0.00 6.99 0 0 0 0 4 Kerr et al. [163] literature review. -326 Ct/H_Ct/H C_rad/H2/Cd 300-2500 1.60e+10 0.00 0.00 6.96 *10 0 0 0 4 Tsang [93] literature review. -327 Ct/H_Ct/H C_rad/H/NonDeC 363-577 2.51e+10 0.00 0.00 6.90 0 0 0 0 5 Kerr et al. [163] literature review. -328 Ct/H_Ct/H C_rad/Cs3 373-493 2.51e+10 0.00 0.00 5.31 0 0 0 0 4 Dominguez et al. [164] Data derived from fitting a complex mechanism. -329 Ct/H_Ct/H Cd_pri_rad 300-1500 1.26e+05 1.90 0.00 2.11 0 0 0 0 3 Weissman et al. [121] Transition state theory. -330 Ct/H_Ct/H Cd_pri_rad 700-1300 3.16e+11 0.00 0.00 4.90 0 0 0 0 3 Duran et al. [165] Ab initio. -331 Ct/H_Ct/H Ct_rad 700-1300 5.00e+12 0.00 0.00 0.00 0 0 0 0 3 Duran et al. [165] Ab initio. -332 Ct/H_Ct/H O_pri_rad 298-1100 6.05e+11 0.00 0.00 0.46 *10 0 0 0 4 Baulch et al. [95] literature review. -333 Ct/H_Ct/H O_pri_rad 250-2500 7.60e+07 1.70 0.00 1.00 0 0 0 0 3 Miller et al. [166] Transition state theory. -334 Ct/H_Ct/H O_sec_rad 300-1500 5.20e+11 0.00 0.00 7.90 0 0 0 0 4 Bozzelli et al. [144] based on CH3 addition to C2H2 (NIST) -335 Cd/H2_Cd/H2 C_methyl 300-1500 9.69e+12 0.00 0.00 9.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -336 Cd/H2_Cd/H2 C_rad/H2/Cs 300-1500 2.94e+11 0.00 0.00 8.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -337 Cd/H2_Cd/H2 C_rad/H2/Cs 300-1500 3.78e+11 0.00 0.00 8.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -338 Cd/H2_Cd/H2 C_rad/H2/Cs 300-1500 2.92e+11 0.00 0.00 7.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -339 Cd/H2_Cd/H2 C_rad/H2/Cs 300-1500 2.58e+11 0.00 0.00 8.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -340 Cd/H2_Cd/H2 C_rad/H2/Cs 300-1500 1.10e+11 0.00 0.00 7.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -341 Cd/H2_Cd/H2 C_rad/H/NonDeC 300-1500 1.73e+11 0.00 0.00 7.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -342 Cd/H2_Cd/H2 C_rad/Cs3 300-1500 2.41e+11 0.00 0.00 5.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -343 Cd/H2_Cd/H2 C_rad/Cs3 300-1500 2.05e+09 0.00 0.00 5.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -344 Cd/H2_Cd/H2 C_rad/Cs3 300-1500 8.54e+09 0.00 0.00 7.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -345 Cd/H2_Cd/H2 C_rad/H2/Cd 300-1500 7.15e+11 0.00 0.00 14.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -346 Cd/H2_Cd/H2 C_rad/H2/Cd 300-1500 5.44e+11 0.00 0.00 14.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -347 Cd/H2_Cd/H2 C_rad/H/OneDeC 300-1500 2.38e+11 0.00 0.00 14.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -348 Cd/H2_Cd/H2 C_rad/H/TwoDe 300-1500 1.08e+12 0.00 0.00 20.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -349 Cd/H2_Cd/H2 C_rad/Cs2 300-1500 3.83e+10 0.00 0.00 13.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -350 Cd/H2_Cd/H2 C_rad/Cs 300-1500 3.78e+10 0.00 0.00 19.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -351 Cd/H2_Cd/H2 C_rad/H2/Cb 300-1500 6.64e+11 0.00 0.00 11.90 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -352 Cd/H2_Cd/H2 C_rad/H2/Ct 300-1500 1.25e+12 0.00 0.00 12.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -353 Cd/H2_Cd/H2 C_rad/H/OneDeC 300-1500 1.36e+11 0.00 0.00 11.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -354 Cd/H2_Cd/H2 C_rad/Cs2 300-1500 7.00e+10 0.00 0.00 10.80 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -355 Cd/H2_Cd/H2 Cd_pri_rad 300-1500 2.09e+13 0.00 0.00 5.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -356 Cd/H2_Cd/H2 Cd_rad/NonDe 300-1500 7.24e+12 0.00 0.00 4.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -357 Cd/H2_Cd/H2 Cb_rad 300-1500 1.68e+13 0.00 0.00 2.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -358 Cd/H2_Cd/H2 C_methyl 300-1500 9.69e+12 0.00 0.00 9.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -359 Cd/H2_Cd/H/Nd C_methyl 300-1500 3.10e+12 0.00 0.00 8.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -360 Cd/H2_Cd/H/Nd C_methyl 300-1500 2.22e+12 0.00 0.00 8.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -361 Cd/H2_Cd/Nd2 C_methyl 300-1500 3.99e+12 0.00 0.00 8.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -362 Cd/H2_Cd/H/De C_methyl 300-1500 7.30e+12 0.00 0.00 5.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -363 Ca_Cd/H/Nd C_methyl 300-1500 7.59e+12 0.00 0.00 9.80 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -364 Cd/H2_Cd/Nd/De C_methyl 300-1500 4.12e+12 0.00 0.00 5.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -365 Ca_Cd/Nd2 C_methyl 300-1500 1.86e+13 0.00 0.00 8.80 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -366 Ct/H_Ct/H C_methyl 300-1500 4.06e+13 0.00 0.00 9.90 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -367 Ct/H_Ct/Nd C_methyl 300-1500 1.32e+14 0.00 0.00 10.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -368 Cd/H2_Ca C_methyl 300-1500 9.23e+12 0.00 0.00 9.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -369 Cd/H2_Cd/H/De C_methyl 300-1500 4.18e+11 0.00 0.00 7.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -370 Cd/H2_Cd/De2 C_methyl 300-1500 5.58e+12 0.00 0.00 3.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -371 Cd/H2_Cd/H/De C_methyl 300-1500 4.37e+12 0.00 0.00 5.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -372 Ct/H_Ct/De C_methyl 300-1500 1.19e+13 0.00 0.00 7.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -373 Cd/H2_Cd/Nd/De C_methyl 300-1500 4.32e+12 0.00 0.00 5.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -374 Cd/H/Nd_Cd/H2 C_methyl 300-1500 1.36e+12 0.00 0.00 10.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -375 Cd/H/Nd_Cd/H2 C_methyl 300-1500 6.42e+11 0.00 0.00 11.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -376 Cd/H/Nd_Cd/H2 C_methyl 300-1500 6.24e+11 0.00 0.00 11.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -377 Cd/Nd2_Cd/H2 C_methyl 300-1500 1.12e+12 0.00 0.00 11.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -378 Cd/Nd2_Cd/H2 C_methyl 300-1500 1.51e+11 0.00 0.00 12.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -379 Cd/H/De_Cd/H2 C_methyl 300-1500 2.43e+12 0.00 0.00 10.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -380 Cd/Nd/De_Cd/H2 C_methyl 300-1500 5.92e+11 0.00 0.00 11.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -381 Ct/Nd_Ct/H C_methyl 300-1500 1.99e+13 0.00 0.00 12.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -382 Cd/H/De_Cd/H2 C_methyl 300-1500 1.24e+11 0.00 0.00 11.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -383 Cd/H/De_Cd/H2 C_methyl 300-1500 1.36e+12 0.00 0.00 9.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -384 Ct/De_Ct/H C_methyl 300-1500 4.49e+12 0.00 0.00 11.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -385 Ct/De_Ct/H C_methyl 300-1500 1.71e+13 0.00 0.00 11.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -386 Cd/Nd/De_Cd/H2 C_methyl 300-1500 6.07e+11 0.00 0.00 11.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -387 Cd/H2_Cd/H2 H_rad 300-1500 7.74e+13 0.00 0.00 2.80 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -388 Cd/H2_Cd/H/Nd H_rad 300-1500 2.01e+13 0.00 0.00 2.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -389 Cd/H2_Cd/Nd2 H_rad 300-1500 4.94e+13 0.00 0.00 1.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -390 Cd/H2_Cd/H/De H_rad 300-1500 3.71e+13 0.00 0.00 1.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -391 Cd/H2_Cd/Nd/De H_rad 300-1500 2.13e+13 0.00 0.00 0.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -392 Cd/H2_Cd/H/De H_rad 300-1500 1.97e+12 0.00 0.00 3.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -393 Cd/H2_Cd/Nd/De H_rad 300-1500 1.43e+13 0.00 0.00 2.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -394 Ct/H_Ct/H H_rad 300-1500 1.16e+14 0.00 0.00 3.80 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -395 Ct/H_Ct/Nd H_rad 300-1500 1.12e+14 0.00 0.00 3.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -396 Cd/H2_Ca H_rad 300-1500 6.68e+13 0.00 0.00 2.90 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -397 Cd/H2_Ca H_rad 300-1500 2.73e+13 0.00 0.00 2.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -398 Cd/H2_Cd/H/De H_rad 300-1500 1.82e+13 0.00 0.00 1.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -399 Cd/H2_Cd/Nd/De H_rad 300-1500 2.04e+13 0.00 0.00 1.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -400 Ct/H_Ct/De H_rad 300-1500 1.86e+13 0.00 0.00 2.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -401 Ct/H_Ct/De H_rad 300-1500 1.69e+13 0.00 0.00 2.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -402 Ct/H_Ct/De H_rad 300-1500 1.07e+14 0.00 0.00 2.10 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -403 Ca_Cd/H/Nd H_rad 300-1500 1.28e+13 0.00 0.00 3.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -404 Ca_Cd/Nd2 H_rad 300-1500 2.57e+13 0.00 0.00 2.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -405 Cd/H/Nd_Cd/H2 H_rad 300-1500 1.18e+13 0.00 0.00 3.80 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -406 Cd/Nd2_Cd/H2 H_rad 300-1500 1.17e+13 0.00 0.00 4.70 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -407 Cd/H/De_Cd/H2 H_rad 300-1500 2.85e+13 0.00 0.00 4.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -408 Cd/Nd/De_Cd/H2 H_rad 300-1500 9.30e+12 0.00 0.00 5.20 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -409 Ct/Nd_Ct/H H_rad 300-1500 5.77e+13 0.00 0.00 5.30 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -410 Cd/H/De_Cd/H2 H_rad 300-1500 1.67e+12 0.00 0.00 6.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -411 Cd/Nd/De_Cd/H2 H_rad 300-1500 5.62e+12 0.00 0.00 6.50 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -412 Cd/H/De_Cd/H2 H_rad 300-1500 1.33e+13 0.00 0.00 4.60 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -413 Cd/Nd/De_Cd/H2 H_rad 300-1500 8.20e+12 0.00 0.00 5.80 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -414 Ct/De_Ct/H H_rad 300-1500 2.25e+13 0.00 0.00 5.40 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -415 Ct/De_Ct/H H_rad 300-1500 9.99e+13 0.00 0.00 6.00 0 0 0 0 3 Mark Saeys, CBS-QB3 calculations, without hindered rotor treatment. -416 Cd/H2_Cd/H2 Cd_pri_rad-Cdd/Cd 300-1600 1.49e+02 3.01 0.00 10.17 0 0 0 0 3 Sandeep CBS-QB3 calculations +1 Cds-HH_Cds-HH CsJ-HHH 300-1500 2.09E+04 2.41 0 5.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2 Cds-HH_Cds-HH CsJ-CsHH 300-1500 2.12E+03 2.41 0 5.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +3 Cds-HH_Cds-HH CsJ-CsCsH 300-1500 1.70E+03 2.41 0 3.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +4 Cds-HH_Cds-HH CsJ-CsCsCs 300-1500 1.26E+03 2.41 0 2.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +5 Cds-HH_Cds-HH CsJ-CdHH 300-1500 2.21E+04 2.41 0 11.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +6 Cds-HH_Cds-HH CsJ-CdCsH 300-1500 3.84E+03 2.41 0 11.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +7 Cds-HH_Cds-HH CsJ-CdCsCs 300-1500 4.97E+02 2.41 0 10.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +8 Cds-HH_Cds-HH CsJ-CdCdH 300-1500 7.75E+03 2.41 0 16.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +9 Cds-HH_Cds-HH CsJ-CdCdCs 300-1500 2.65E+03 2.41 0 16.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +10 Cds-HH_Cds-HH CsJ-CbHH 300-1500 1.02E+04 2.41 0 9.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +11 Cds-HH_Cds-HH CsJ-CbCsH 300-1500 2.52E+03 2.41 0 8.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +12 Cds-HH_Cds-HH CsJ-CbCsCs 300-1500 4.03E+02 2.41 0 8.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +13 Cds-HH_Cds-HH CsJ-CtHH 300-1500 9.46E+03 2.41 0 9.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +14 Cds-HH_Cds-HH CsJ-CtCsH 300-1500 2.13E+03 2.41 0 8.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +15 Cds-HH_Cds-HH CsJ-CtCsCs 300-1500 5.44E+02 2.41 0 8.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +16 Cds-HH_Cds-HH CdsJ-H 300-1500 1.43E+04 2.41 0 1.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +17 Cds-HH_Cds-HH CdsJ-Cs 300-1500 7.59E+03 2.41 0 1.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +18 Cds-HH_Cds-HH CbJ 300-1500 2.26E+04 2.41 0 -0.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +19 Cds-HH_Cds-CsH CsJ-HHH 300-1500 2.10E+04 2.41 0 5.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +20 Cds-HH_Cds-CsH CsJ-CsHH 300-1500 2.13E+03 2.41 0 4.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +21 Cds-HH_Cds-CsH CsJ-CsCsH 300-1500 1.71E+03 2.41 0 3.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +22 Cds-HH_Cds-CsH CsJ-CsCsCs 300-1500 1.27E+03 2.41 0 2.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +23 Cds-HH_Cds-CsH CsJ-CdHH 300-1500 2.22E+04 2.41 0 11.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +24 Cds-HH_Cds-CsH CsJ-CdCsH 300-1500 3.86E+03 2.41 0 11.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +25 Cds-HH_Cds-CsH CsJ-CdCsCs 300-1500 4.99E+02 2.41 0 10.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +26 Cds-HH_Cds-CsH CsJ-CdCdH 300-1500 7.78E+03 2.41 0 16.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +27 Cds-HH_Cds-CsH CsJ-CdCdCs 300-1500 2.66E+03 2.41 0 15.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +28 Cds-HH_Cds-CsH CsJ-CbHH 300-1500 1.03E+04 2.41 0 9.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +29 Cds-HH_Cds-CsH CsJ-CbCsH 300-1500 2.53E+03 2.41 0 8.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +30 Cds-HH_Cds-CsH CsJ-CbCsCs 300-1500 4.04E+02 2.41 0 8.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +31 Cds-HH_Cds-CsH CsJ-CtHH 300-1500 9.50E+03 2.41 0 9.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +32 Cds-HH_Cds-CsH CsJ-CtCsH 300-1500 2.14E+03 2.41 0 8.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +33 Cds-HH_Cds-CsH CsJ-CtCsCs 300-1500 5.46E+02 2.41 0 7.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +34 Cds-HH_Cds-CsH CdsJ-H 300-1500 1.44E+04 2.41 0 1.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +35 Cds-HH_Cds-CsH CdsJ-Cs 300-1500 7.62E+03 2.41 0 1.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +36 Cds-HH_Cds-CsH CbJ 300-1500 2.27E+04 2.41 0 -0.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +37 Cds-HH_Cds-CsCs CsJ-HHH 300-1500 2.64E+04 2.41 0 4.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +38 Cds-HH_Cds-CsCs CsJ-CsHH 300-1500 2.68E+03 2.41 0 4.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +39 Cds-HH_Cds-CsCs CsJ-CsCsH 300-1500 2.15E+03 2.41 0 3.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +40 Cds-HH_Cds-CsCs CsJ-CsCsCs 300-1500 1.59E+03 2.41 0 1.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +41 Cds-HH_Cds-CsCs CsJ-CdHH 300-1500 2.79E+04 2.41 0 11.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +42 Cds-HH_Cds-CsCs CsJ-CdCsH 300-1500 4.86E+03 2.41 0 10.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +43 Cds-HH_Cds-CsCs CsJ-CdCsCs 300-1500 6.28E+02 2.41 0 10.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +44 Cds-HH_Cds-CsCs CsJ-CdCdH 300-1500 9.79E+03 2.41 0 15.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +45 Cds-HH_Cds-CsCs CsJ-CdCdCs 300-1500 3.34E+03 2.41 0 15.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +46 Cds-HH_Cds-CsCs CsJ-CbHH 300-1500 1.29E+04 2.41 0 8.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +47 Cds-HH_Cds-CsCs CsJ-CbCsH 300-1500 3.18E+03 2.41 0 8.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +48 Cds-HH_Cds-CsCs CsJ-CbCsCs 300-1500 5.09E+02 2.41 0 7.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +49 Cds-HH_Cds-CsCs CsJ-CtHH 300-1500 1.20E+04 2.41 0 8.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +50 Cds-HH_Cds-CsCs CsJ-CtCsH 300-1500 2.69E+03 2.41 0 8.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +51 Cds-HH_Cds-CsCs CsJ-CtCsCs 300-1500 6.87E+02 2.41 0 7.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +52 Cds-HH_Cds-CsCs CdsJ-H 300-1500 1.81E+04 2.41 0 1.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +53 Cds-HH_Cds-CsCs CdsJ-Cs 300-1500 9.58E+03 2.41 0 0.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +54 Cds-HH_Cds-CsCs CbJ 300-1500 2.86E+04 2.41 0 -1.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +55 Cds-HH_Cds-CdH CsJ-HHH 300-1500 2.36E+04 2.41 0 2.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +56 Cds-HH_Cds-CdH CsJ-CsHH 300-1500 2.39E+03 2.41 0 1.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +57 Cds-HH_Cds-CdH CsJ-CsCsH 300-1500 1.92E+03 2.41 0 0.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +58 Cds-HH_Cds-CdH CsJ-CsCsCs 300-1500 1.42E+03 2.41 0 -0.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +59 Cds-HH_Cds-CdH CsJ-CdHH 300-1500 2.49E+04 2.41 0 8.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +60 Cds-HH_Cds-CdH CsJ-CdCsH 300-1500 4.33E+03 2.41 0 8.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +61 Cds-HH_Cds-CdH CsJ-CdCsCs 300-1500 5.61E+02 2.41 0 7.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +62 Cds-HH_Cds-CdH CsJ-CdCdH 300-1500 8.74E+03 2.41 0 13.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +63 Cds-HH_Cds-CdH CsJ-CdCdCs 300-1500 2.98E+03 2.41 0 13.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +64 Cds-HH_Cds-CdH CsJ-CbHH 300-1500 1.15E+04 2.41 0 6.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +65 Cds-HH_Cds-CdH CsJ-CbCsH 300-1500 2.84E+03 2.41 0 5.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +66 Cds-HH_Cds-CdH CsJ-CbCsCs 300-1500 4.54E+02 2.41 0 5.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +67 Cds-HH_Cds-CdH CsJ-CtHH 300-1500 1.07E+04 2.41 0 6.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +68 Cds-HH_Cds-CdH CsJ-CtCsH 300-1500 2.40E+03 2.41 0 5.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +69 Cds-HH_Cds-CdH CsJ-CtCsCs 300-1500 6.14E+02 2.41 0 5.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +70 Cds-HH_Cds-CdH CdsJ-H 300-1500 1.61E+04 2.41 0 -1.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +71 Cds-HH_Cds-CdH CdsJ-Cs 300-1500 8.55E+03 2.41 0 -1.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +72 Cds-HH_Cds-CdH CbJ 300-1500 2.55E+04 2.41 0 -3.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +73 Cds-HH_Cds-CdCs CsJ-HHH 300-1500 2.68E+04 2.41 0 2.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +74 Cds-HH_Cds-CdCs CsJ-CsHH 300-1500 2.72E+03 2.41 0 1.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +75 Cds-HH_Cds-CdCs CsJ-CsCsH 300-1500 2.18E+03 2.41 0 0.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +76 Cds-HH_Cds-CdCs CsJ-CsCsCs 300-1500 1.61E+03 2.41 0 -1.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +77 Cds-HH_Cds-CdCs CsJ-CdHH 300-1500 2.82E+04 2.41 0 8.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +78 Cds-HH_Cds-CdCs CsJ-CdCsH 300-1500 4.92E+03 2.41 0 8.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +79 Cds-HH_Cds-CdCs CsJ-CdCsCs 300-1500 6.36E+02 2.41 0 7.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +80 Cds-HH_Cds-CdCs CsJ-CdCdH 300-1500 9.92E+03 2.41 0 12.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +81 Cds-HH_Cds-CdCs CsJ-CdCdCs 300-1500 3.39E+03 2.41 0 12.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +82 Cds-HH_Cds-CdCs CsJ-CbHH 300-1500 1.31E+04 2.41 0 6.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +83 Cds-HH_Cds-CdCs CsJ-CbCsH 300-1500 3.22E+03 2.41 0 5.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +84 Cds-HH_Cds-CdCs CsJ-CbCsCs 300-1500 5.15E+02 2.41 0 4.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +85 Cds-HH_Cds-CdCs CsJ-CtHH 300-1500 1.21E+04 2.41 0 5.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +86 Cds-HH_Cds-CdCs CsJ-CtCsH 300-1500 2.73E+03 2.41 0 5.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +87 Cds-HH_Cds-CdCs CsJ-CtCsCs 300-1500 6.96E+02 2.41 0 4.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +88 Cds-HH_Cds-CdCs CdsJ-H 300-1500 1.83E+04 2.41 0 -1.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +89 Cds-HH_Cds-CdCs CdsJ-Cs 300-1500 9.71E+03 2.41 0 -1.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +90 Cds-HH_Cds-CdCs CbJ 300-1500 2.89E+04 2.41 0 -4.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +91 Cds-HH_Cds-CdCd CsJ-HHH 300-1500 8.16E+04 2.41 0 1.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +92 Cds-HH_Cds-CdCd CsJ-CsHH 300-1500 8.28E+03 2.41 0 0.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +93 Cds-HH_Cds-CdCd CsJ-CsCsH 300-1500 6.64E+03 2.41 0 -0.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +94 Cds-HH_Cds-CdCd CsJ-CsCsCs 300-1500 4.92E+03 2.41 0 -1.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +95 Cds-HH_Cds-CdCd CsJ-CdHH 300-1500 8.61E+04 2.41 0 7.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +96 Cds-HH_Cds-CdCd CsJ-CdCsH 300-1500 1.50E+04 2.41 0 7.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +97 Cds-HH_Cds-CdCd CsJ-CdCsCs 300-1500 1.94E+03 2.41 0 6.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +98 Cds-HH_Cds-CdCd CsJ-CdCdH 300-1500 3.02E+04 2.41 0 12.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +99 Cds-HH_Cds-CdCd CsJ-CdCdCs 300-1500 1.03E+04 2.41 0 11.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +100 Cds-HH_Cds-CdCd CsJ-CbHH 300-1500 3.99E+04 2.41 0 5.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +101 Cds-HH_Cds-CdCd CsJ-CbCsH 300-1500 9.82E+03 2.41 0 4.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +102 Cds-HH_Cds-CdCd CsJ-CbCsCs 300-1500 1.57E+03 2.41 0 3.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +103 Cds-HH_Cds-CdCd CsJ-CtHH 300-1500 3.69E+04 2.41 0 4.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +104 Cds-HH_Cds-CdCd CsJ-CtCsH 300-1500 8.32E+03 2.41 0 4.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +105 Cds-HH_Cds-CdCd CsJ-CtCsCs 300-1500 2.12E+03 2.41 0 3.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +106 Cds-HH_Cds-CdCd CdsJ-H 300-1500 5.58E+04 2.41 0 -2.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +107 Cds-HH_Cds-CdCd CdsJ-Cs 300-1500 2.96E+04 2.41 0 -2.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +108 Cds-HH_Cds-CdCd CbJ 300-1500 8.81E+04 2.41 0 -5.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +109 Cds-HH_Cds-CbH CsJ-HHH 300-1500 7.70E+03 2.41 0 4.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +110 Cds-HH_Cds-CbH CsJ-CsHH 300-1500 7.82E+02 2.41 0 3.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +111 Cds-HH_Cds-CbH CsJ-CsCsH 300-1500 6.27E+02 2.41 0 2.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +112 Cds-HH_Cds-CbH CsJ-CsCsCs 300-1500 4.64E+02 2.41 0 1.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +113 Cds-HH_Cds-CbH CsJ-CdHH 300-1500 8.12E+03 2.41 0 10.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +114 Cds-HH_Cds-CbH CsJ-CdCsH 300-1500 1.41E+03 2.41 0 10.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +115 Cds-HH_Cds-CbH CsJ-CdCsCs 300-1500 1.83E+02 2.41 0 9.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +116 Cds-HH_Cds-CbH CsJ-CdCdH 300-1500 2.85E+03 2.41 0 15.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +117 Cds-HH_Cds-CbH CsJ-CdCdCs 300-1500 9.74E+02 2.41 0 14.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +118 Cds-HH_Cds-CbH CsJ-CbHH 300-1500 3.77E+03 2.41 0 8.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +119 Cds-HH_Cds-CbH CsJ-CbCsH 300-1500 9.26E+02 2.41 0 7.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +120 Cds-HH_Cds-CbH CsJ-CbCsCs 300-1500 1.48E+02 2.41 0 7.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +121 Cds-HH_Cds-CbH CsJ-CtHH 300-1500 3.48E+03 2.41 0 7.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +122 Cds-HH_Cds-CbH CsJ-CtCsH 300-1500 7.85E+02 2.41 0 7.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +123 Cds-HH_Cds-CbH CsJ-CtCsCs 300-1500 2.00E+02 2.41 0 6.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +124 Cds-HH_Cds-CbH CdsJ-H 300-1500 5.27E+03 2.41 0 0.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +125 Cds-HH_Cds-CbH CdsJ-Cs 300-1500 2.79E+03 2.41 0 0.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +126 Cds-HH_Cds-CbH CbJ 300-1500 8.32E+03 2.41 0 -1.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +127 Cds-HH_Cds-CbCs CsJ-HHH 300-1500 1.63E+04 2.41 0 4.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +128 Cds-HH_Cds-CbCs CsJ-CsHH 300-1500 1.66E+03 2.41 0 3.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +129 Cds-HH_Cds-CbCs CsJ-CsCsH 300-1500 1.33E+03 2.41 0 2.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +130 Cds-HH_Cds-CbCs CsJ-CsCsCs 300-1500 9.85E+02 2.41 0 0.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +131 Cds-HH_Cds-CbCs CsJ-CdHH 300-1500 1.72E+04 2.41 0 10.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +132 Cds-HH_Cds-CbCs CsJ-CdCsH 300-1500 3.00E+03 2.41 0 10.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +133 Cds-HH_Cds-CbCs CsJ-CdCsCs 300-1500 3.88E+02 2.41 0 9.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +134 Cds-HH_Cds-CbCs CsJ-CdCdH 300-1500 6.05E+03 2.41 0 14.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +135 Cds-HH_Cds-CbCs CsJ-CdCdCs 300-1500 2.07E+03 2.41 0 14.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +136 Cds-HH_Cds-CbCs CsJ-CbHH 300-1500 7.99E+03 2.41 0 8.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +137 Cds-HH_Cds-CbCs CsJ-CbCsH 300-1500 1.96E+03 2.41 0 7.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +138 Cds-HH_Cds-CbCs CsJ-CbCsCs 300-1500 3.14E+02 2.41 0 6.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +139 Cds-HH_Cds-CbCs CsJ-CtHH 300-1500 7.38E+03 2.41 0 7.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +140 Cds-HH_Cds-CbCs CsJ-CtCsH 300-1500 1.66E+03 2.41 0 7.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +141 Cds-HH_Cds-CbCs CsJ-CtCsCs 300-1500 4.25E+02 2.41 0 6.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +142 Cds-HH_Cds-CbCs CdsJ-H 300-1500 1.12E+04 2.41 0 0.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +143 Cds-HH_Cds-CbCs CdsJ-Cs 300-1500 5.92E+03 2.41 0 0.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +144 Cds-HH_Cds-CbCs CbJ 300-1500 1.76E+04 2.41 0 -2.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +145 Cds-HH_Cds-CtH CsJ-HHH 300-1500 3.06E+04 2.41 0 2.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +146 Cds-HH_Cds-CtH CsJ-CsHH 300-1500 3.10E+03 2.41 0 1.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +147 Cds-HH_Cds-CtH CsJ-CsCsH 300-1500 2.49E+03 2.41 0 0.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +148 Cds-HH_Cds-CtH CsJ-CsCsCs 300-1500 1.84E+03 2.41 0 -0.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +149 Cds-HH_Cds-CtH CsJ-CdHH 300-1500 3.23E+04 2.41 0 8.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +150 Cds-HH_Cds-CtH CsJ-CdCsH 300-1500 5.62E+03 2.41 0 8.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +151 Cds-HH_Cds-CtH CsJ-CdCsCs 300-1500 7.27E+02 2.41 0 7.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +152 Cds-HH_Cds-CtH CsJ-CdCdH 300-1500 1.13E+04 2.41 0 13.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +153 Cds-HH_Cds-CtH CsJ-CdCdCs 300-1500 3.87E+03 2.41 0 13.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +154 Cds-HH_Cds-CtH CsJ-CbHH 300-1500 1.50E+04 2.41 0 6.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +155 Cds-HH_Cds-CtH CsJ-CbCsH 300-1500 3.68E+03 2.41 0 5.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +156 Cds-HH_Cds-CtH CsJ-CbCsCs 300-1500 5.89E+02 2.41 0 5.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +157 Cds-HH_Cds-CtH CsJ-CtHH 300-1500 1.38E+04 2.41 0 6.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +158 Cds-HH_Cds-CtH CsJ-CtCsH 300-1500 3.12E+03 2.41 0 5.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +159 Cds-HH_Cds-CtH CsJ-CtCsCs 300-1500 7.95E+02 2.41 0 4.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +160 Cds-HH_Cds-CtH CdsJ-H 300-1500 2.09E+04 2.41 0 -1.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +161 Cds-HH_Cds-CtH CdsJ-Cs 300-1500 1.11E+04 2.41 0 -1.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +162 Cds-HH_Cds-CtH CbJ 300-1500 3.30E+04 2.41 0 -3.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +163 Cds-HH_Cds-CtCs CsJ-HHH 300-1500 3.13E+04 2.41 0 2.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +164 Cds-HH_Cds-CtCs CsJ-CsHH 300-1500 3.18E+03 2.41 0 1.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +165 Cds-HH_Cds-CtCs CsJ-CsCsH 300-1500 2.55E+03 2.41 0 0.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +166 Cds-HH_Cds-CtCs CsJ-CsCsCs 300-1500 1.89E+03 2.41 0 -0.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +167 Cds-HH_Cds-CtCs CsJ-CdHH 300-1500 3.30E+04 2.41 0 8.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +168 Cds-HH_Cds-CtCs CsJ-CdCsH 300-1500 5.75E+03 2.41 0 8.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +169 Cds-HH_Cds-CtCs CsJ-CdCsCs 300-1500 7.44E+02 2.41 0 7.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +170 Cds-HH_Cds-CtCs CsJ-CdCdH 300-1500 1.16E+04 2.41 0 13.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +171 Cds-HH_Cds-CtCs CsJ-CdCdCs 300-1500 3.96E+03 2.41 0 12.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +172 Cds-HH_Cds-CtCs CsJ-CbHH 300-1500 1.53E+04 2.41 0 6.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +173 Cds-HH_Cds-CtCs CsJ-CbCsH 300-1500 3.77E+03 2.41 0 5.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +174 Cds-HH_Cds-CtCs CsJ-CbCsCs 300-1500 6.03E+02 2.41 0 5.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +175 Cds-HH_Cds-CtCs CsJ-CtHH 300-1500 1.42E+04 2.41 0 6.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +176 Cds-HH_Cds-CtCs CsJ-CtCsH 300-1500 3.19E+03 2.41 0 5.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +177 Cds-HH_Cds-CtCs CsJ-CtCsCs 300-1500 8.14E+02 2.41 0 4.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +178 Cds-HH_Cds-CtCs CdsJ-H 300-1500 2.14E+04 2.41 0 -1.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +179 Cds-HH_Cds-CtCs CdsJ-Cs 300-1500 1.14E+04 2.41 0 -1.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +180 Cds-HH_Cds-CtCs CbJ 300-1500 3.38E+04 2.41 0 -3.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +181 Cds-HH_Ca CsJ-HHH 300-1500 2.26E+04 2.41 0 6.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +182 Cds-HH_Ca CsJ-CsHH 300-1500 2.29E+03 2.41 0 5.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +183 Cds-HH_Ca CsJ-CsCsH 300-1500 1.84E+03 2.41 0 4.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +184 Cds-HH_Ca CsJ-CsCsCs 300-1500 1.36E+03 2.41 0 3.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +185 Cds-HH_Ca CsJ-CdHH 300-1500 2.38E+04 2.41 0 12.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +186 Cds-HH_Ca CsJ-CdCsH 300-1500 4.15E+03 2.41 0 12.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +187 Cds-HH_Ca CsJ-CdCsCs 300-1500 5.37E+02 2.41 0 11.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +188 Cds-HH_Ca CsJ-CdCdH 300-1500 8.37E+03 2.41 0 17.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +189 Cds-HH_Ca CsJ-CdCdCs 300-1500 2.86E+03 2.41 0 16.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +190 Cds-HH_Ca CsJ-CbHH 300-1500 1.11E+04 2.41 0 10.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +191 Cds-HH_Ca CsJ-CbCsH 300-1500 2.72E+03 2.41 0 9.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +192 Cds-HH_Ca CsJ-CbCsCs 300-1500 4.35E+02 2.41 0 8.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +193 Cds-HH_Ca CsJ-CtHH 300-1500 1.02E+04 2.41 0 9.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +194 Cds-HH_Ca CsJ-CtCsH 300-1500 2.30E+03 2.41 0 9.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +195 Cds-HH_Ca CsJ-CtCsCs 300-1500 5.88E+02 2.41 0 8.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +196 Cds-HH_Ca CdsJ-H 300-1500 1.54E+04 2.41 0 2.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +197 Cds-HH_Ca CdsJ-Cs 300-1500 8.19E+03 2.41 0 2.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +198 Cds-HH_Ca CbJ 300-1500 2.44E+04 2.41 0 -0.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +199 Cds-CsH_Cds-HH CsJ-HHH 300-1500 1.00E+04 2.41 0 7.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +200 Cds-CsH_Cds-HH CsJ-CsHH 300-1500 1.02E+03 2.41 0 6.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +201 Cds-CsH_Cds-HH CsJ-CsCsH 300-1500 8.18E+02 2.41 0 5.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +202 Cds-CsH_Cds-HH CsJ-CsCsCs 300-1500 6.06E+02 2.41 0 3.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +203 Cds-CsH_Cds-HH CsJ-CdHH 300-1500 1.06E+04 2.41 0 13.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +204 Cds-CsH_Cds-HH CsJ-CdCsH 300-1500 1.85E+03 2.41 0 13.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +205 Cds-CsH_Cds-HH CsJ-CdCsCs 300-1500 2.39E+02 2.41 0 12.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +206 Cds-CsH_Cds-HH CsJ-CdCdH 300-1500 3.72E+03 2.41 0 17.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +207 Cds-CsH_Cds-HH CsJ-CdCdCs 300-1500 1.27E+03 2.41 0 17.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +208 Cds-CsH_Cds-HH CsJ-CbHH 300-1500 4.91E+03 2.41 0 11.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +209 Cds-CsH_Cds-HH CsJ-CbCsH 300-1500 1.21E+03 2.41 0 10.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +210 Cds-CsH_Cds-HH CsJ-CbCsCs 300-1500 1.93E+02 2.41 0 9.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +211 Cds-CsH_Cds-HH CsJ-CtHH 300-1500 4.54E+03 2.41 0 10.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +212 Cds-CsH_Cds-HH CsJ-CtCsH 300-1500 1.02E+03 2.41 0 10.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +213 Cds-CsH_Cds-HH CsJ-CtCsCs 300-1500 2.61E+02 2.41 0 9.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +214 Cds-CsH_Cds-HH CdsJ-H 300-1500 6.87E+03 2.41 0 3.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +215 Cds-CsH_Cds-HH CdsJ-Cs 300-1500 3.64E+03 2.41 0 3.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +216 Cds-CsH_Cds-HH CbJ 300-1500 1.08E+04 2.41 0 0.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +217 Cds-CsH_Cds-CsH CsJ-HHH 300-1500 1.01E+04 2.41 0 6.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +218 Cds-CsH_Cds-CsH CsJ-CsHH 300-1500 1.02E+03 2.41 0 6.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +219 Cds-CsH_Cds-CsH CsJ-CsCsH 300-1500 8.21E+02 2.41 0 5.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +220 Cds-CsH_Cds-CsH CsJ-CsCsCs 300-1500 6.08E+02 2.41 0 3.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +221 Cds-CsH_Cds-CsH CsJ-CdHH 300-1500 1.06E+04 2.41 0 13.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +222 Cds-CsH_Cds-CsH CsJ-CdCsH 300-1500 1.85E+03 2.41 0 12.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +223 Cds-CsH_Cds-CsH CsJ-CdCsCs 300-1500 2.40E+02 2.41 0 11.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +224 Cds-CsH_Cds-CsH CsJ-CdCdH 300-1500 3.74E+03 2.41 0 17.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +225 Cds-CsH_Cds-CsH CsJ-CdCdCs 300-1500 1.28E+03 2.41 0 17.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +226 Cds-CsH_Cds-CsH CsJ-CbHH 300-1500 4.93E+03 2.41 0 10.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +227 Cds-CsH_Cds-CsH CsJ-CbCsH 300-1500 1.21E+03 2.41 0 10.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +228 Cds-CsH_Cds-CsH CsJ-CbCsCs 300-1500 1.94E+02 2.41 0 9.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +229 Cds-CsH_Cds-CsH CsJ-CtHH 300-1500 4.56E+03 2.41 0 10.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +230 Cds-CsH_Cds-CsH CsJ-CtCsH 300-1500 1.03E+03 2.41 0 10.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +231 Cds-CsH_Cds-CsH CsJ-CtCsCs 300-1500 2.62E+02 2.41 0 9.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +232 Cds-CsH_Cds-CsH CdsJ-H 300-1500 6.90E+03 2.41 0 2.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +233 Cds-CsH_Cds-CsH CdsJ-Cs 300-1500 3.66E+03 2.41 0 2.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +234 Cds-CsH_Cds-CsH CbJ 300-1500 1.09E+04 2.41 0 0.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +235 Cds-CsH_Cds-CsCs CsJ-HHH 300-1500 1.27E+04 2.41 0 6.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +236 Cds-CsH_Cds-CsCs CsJ-CsHH 300-1500 1.29E+03 2.41 0 5.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +237 Cds-CsH_Cds-CsCs CsJ-CsCsH 300-1500 1.03E+03 2.41 0 4.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +238 Cds-CsH_Cds-CsCs CsJ-CsCsCs 300-1500 7.65E+02 2.41 0 3.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +239 Cds-CsH_Cds-CsCs CsJ-CdHH 300-1500 1.34E+04 2.41 0 12.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +240 Cds-CsH_Cds-CsCs CsJ-CdCsH 300-1500 2.33E+03 2.41 0 12.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +241 Cds-CsH_Cds-CsCs CsJ-CdCsCs 300-1500 3.01E+02 2.41 0 11.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +242 Cds-CsH_Cds-CsCs CsJ-CdCdH 300-1500 4.70E+03 2.41 0 17.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +243 Cds-CsH_Cds-CsCs CsJ-CdCdCs 300-1500 1.60E+03 2.41 0 17.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +244 Cds-CsH_Cds-CsCs CsJ-CbHH 300-1500 6.21E+03 2.41 0 10.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +245 Cds-CsH_Cds-CsCs CsJ-CbCsH 300-1500 1.53E+03 2.41 0 9.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +246 Cds-CsH_Cds-CsCs CsJ-CbCsCs 300-1500 2.44E+02 2.41 0 9.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +247 Cds-CsH_Cds-CsCs CsJ-CtHH 300-1500 5.74E+03 2.41 0 10.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +248 Cds-CsH_Cds-CsCs CsJ-CtCsH 300-1500 1.29E+03 2.41 0 9.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +249 Cds-CsH_Cds-CsCs CsJ-CtCsCs 300-1500 3.30E+02 2.41 0 8.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +250 Cds-CsH_Cds-CsCs CdsJ-H 300-1500 8.68E+03 2.41 0 2.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +251 Cds-CsH_Cds-CsCs CdsJ-Cs 300-1500 4.60E+03 2.41 0 2.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +252 Cds-CsH_Cds-CsCs CbJ 300-1500 1.37E+04 2.41 0 0.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +253 Cds-CsH_Cds-CdH CsJ-HHH 300-1500 1.13E+04 2.41 0 4.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +254 Cds-CsH_Cds-CdH CsJ-CsHH 300-1500 1.15E+03 2.41 0 3.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +255 Cds-CsH_Cds-CdH CsJ-CsCsH 300-1500 9.22E+02 2.41 0 2.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +256 Cds-CsH_Cds-CdH CsJ-CsCsCs 300-1500 6.83E+02 2.41 0 0.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +257 Cds-CsH_Cds-CdH CsJ-CdHH 300-1500 1.19E+04 2.41 0 10.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +258 Cds-CsH_Cds-CdH CsJ-CdCsH 300-1500 2.08E+03 2.41 0 10.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +259 Cds-CsH_Cds-CdH CsJ-CdCsCs 300-1500 2.69E+02 2.41 0 9.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +260 Cds-CsH_Cds-CdH CsJ-CdCdH 300-1500 4.19E+03 2.41 0 14.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +261 Cds-CsH_Cds-CdH CsJ-CdCdCs 300-1500 1.43E+03 2.41 0 14.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +262 Cds-CsH_Cds-CdH CsJ-CbHH 300-1500 5.54E+03 2.41 0 7.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +263 Cds-CsH_Cds-CdH CsJ-CbCsH 300-1500 1.36E+03 2.41 0 7.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +264 Cds-CsH_Cds-CdH CsJ-CbCsCs 300-1500 2.18E+02 2.41 0 6.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +265 Cds-CsH_Cds-CdH CsJ-CtHH 300-1500 5.12E+03 2.41 0 7.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +266 Cds-CsH_Cds-CdH CsJ-CtCsH 300-1500 1.15E+03 2.41 0 7.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +267 Cds-CsH_Cds-CdH CsJ-CtCsCs 300-1500 2.95E+02 2.41 0 6.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +268 Cds-CsH_Cds-CdH CdsJ-H 300-1500 7.74E+03 2.41 0 0.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +269 Cds-CsH_Cds-CdH CdsJ-Cs 300-1500 4.11E+03 2.41 0 -0.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +270 Cds-CsH_Cds-CdH CbJ 300-1500 1.22E+04 2.41 0 -2.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +271 Cds-CsH_Cds-CdCs CsJ-HHH 300-1500 1.28E+04 2.41 0 3.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +272 Cds-CsH_Cds-CdCs CsJ-CsHH 300-1500 1.30E+03 2.41 0 3.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +273 Cds-CsH_Cds-CdCs CsJ-CsCsH 300-1500 1.05E+03 2.41 0 1.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +274 Cds-CsH_Cds-CdCs CsJ-CsCsCs 300-1500 7.75E+02 2.41 0 0.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +275 Cds-CsH_Cds-CdCs CsJ-CdHH 300-1500 1.36E+04 2.41 0 9.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +276 Cds-CsH_Cds-CdCs CsJ-CdCsH 300-1500 2.36E+03 2.41 0 9.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +277 Cds-CsH_Cds-CdCs CsJ-CdCsCs 300-1500 3.05E+02 2.41 0 8.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +278 Cds-CsH_Cds-CdCs CsJ-CdCdH 300-1500 4.76E+03 2.41 0 14.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +279 Cds-CsH_Cds-CdCs CsJ-CdCdCs 300-1500 1.63E+03 2.41 0 14.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +280 Cds-CsH_Cds-CdCs CsJ-CbHH 300-1500 6.29E+03 2.41 0 7.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +281 Cds-CsH_Cds-CdCs CsJ-CbCsH 300-1500 1.55E+03 2.41 0 6.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +282 Cds-CsH_Cds-CdCs CsJ-CbCsCs 300-1500 2.47E+02 2.41 0 6.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +283 Cds-CsH_Cds-CdCs CsJ-CtHH 300-1500 5.81E+03 2.41 0 7.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +284 Cds-CsH_Cds-CdCs CsJ-CtCsH 300-1500 1.31E+03 2.41 0 6.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +285 Cds-CsH_Cds-CdCs CsJ-CtCsCs 300-1500 3.34E+02 2.41 0 6.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +286 Cds-CsH_Cds-CdCs CdsJ-H 300-1500 8.79E+03 2.41 0 -0.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +287 Cds-CsH_Cds-CdCs CdsJ-Cs 300-1500 4.66E+03 2.41 0 -0.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +288 Cds-CsH_Cds-CdCs CbJ 300-1500 1.39E+04 2.41 0 -2.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +289 Cds-CsH_Cds-CdCd CsJ-HHH 300-1500 3.91E+04 2.41 0 2.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +290 Cds-CsH_Cds-CdCd CsJ-CsHH 300-1500 3.98E+03 2.41 0 2.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +291 Cds-CsH_Cds-CdCd CsJ-CsCsH 300-1500 3.19E+03 2.41 0 0.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +292 Cds-CsH_Cds-CdCd CsJ-CsCsCs 300-1500 2.36E+03 2.41 0 -0.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +293 Cds-CsH_Cds-CdCd CsJ-CdHH 300-1500 4.13E+04 2.41 0 8.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +294 Cds-CsH_Cds-CdCd CsJ-CdCsH 300-1500 7.20E+03 2.41 0 8.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +295 Cds-CsH_Cds-CdCd CsJ-CdCsCs 300-1500 9.31E+02 2.41 0 7.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +296 Cds-CsH_Cds-CdCd CsJ-CdCdH 300-1500 1.45E+04 2.41 0 13.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +297 Cds-CsH_Cds-CdCd CsJ-CdCdCs 300-1500 4.95E+03 2.41 0 13.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +298 Cds-CsH_Cds-CdCd CsJ-CbHH 300-1500 1.92E+04 2.41 0 6.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +299 Cds-CsH_Cds-CdCd CsJ-CbCsH 300-1500 4.71E+03 2.41 0 5.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +300 Cds-CsH_Cds-CdCd CsJ-CbCsCs 300-1500 7.54E+02 2.41 0 5.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +301 Cds-CsH_Cds-CdCd CsJ-CtHH 300-1500 1.77E+04 2.41 0 6.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +302 Cds-CsH_Cds-CdCd CsJ-CtCsH 300-1500 3.99E+03 2.41 0 5.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +303 Cds-CsH_Cds-CdCd CsJ-CtCsCs 300-1500 1.02E+03 2.41 0 5.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +304 Cds-CsH_Cds-CdCd CdsJ-H 300-1500 2.68E+04 2.41 0 -1.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +305 Cds-CsH_Cds-CdCd CdsJ-Cs 300-1500 1.42E+04 2.41 0 -1.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +306 Cds-CsH_Cds-CdCd CbJ 300-1500 4.23E+04 2.41 0 -3.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +307 Cds-CsH_Cds-CbH CsJ-HHH 300-1500 3.69E+03 2.41 0 5.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +308 Cds-CsH_Cds-CbH CsJ-CsHH 300-1500 3.75E+02 2.41 0 5.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +309 Cds-CsH_Cds-CbH CsJ-CsCsH 300-1500 3.01E+02 2.41 0 3.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +310 Cds-CsH_Cds-CbH CsJ-CsCsCs 300-1500 2.23E+02 2.41 0 2.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +311 Cds-CsH_Cds-CbH CsJ-CdHH 300-1500 3.90E+03 2.41 0 12.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +312 Cds-CsH_Cds-CbH CsJ-CdCsH 300-1500 6.79E+02 2.41 0 11.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +313 Cds-CsH_Cds-CbH CsJ-CdCsCs 300-1500 8.78E+01 2.41 0 10.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +314 Cds-CsH_Cds-CbH CsJ-CdCdH 300-1500 1.37E+03 2.41 0 16.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +315 Cds-CsH_Cds-CbH CsJ-CdCdCs 300-1500 4.67E+02 2.41 0 16.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +316 Cds-CsH_Cds-CbH CsJ-CbHH 300-1500 1.81E+03 2.41 0 9.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +317 Cds-CsH_Cds-CbH CsJ-CbCsH 300-1500 4.45E+02 2.41 0 9.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +318 Cds-CsH_Cds-CbH CsJ-CbCsCs 300-1500 7.11E+01 2.41 0 8.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +319 Cds-CsH_Cds-CbH CsJ-CtHH 300-1500 1.67E+03 2.41 0 9.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +320 Cds-CsH_Cds-CbH CsJ-CtCsH 300-1500 3.77E+02 2.41 0 9.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +321 Cds-CsH_Cds-CbH CsJ-CtCsCs 300-1500 9.61E+01 2.41 0 8.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +322 Cds-CsH_Cds-CbH CdsJ-H 300-1500 2.53E+03 2.41 0 1.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +323 Cds-CsH_Cds-CbH CdsJ-Cs 300-1500 1.34E+03 2.41 0 1.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +324 Cds-CsH_Cds-CbH CbJ 300-1500 3.99E+03 2.41 0 -0.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +325 Cds-CsH_Cds-CbCs CsJ-HHH 300-1500 7.84E+03 2.41 0 5.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +326 Cds-CsH_Cds-CbCs CsJ-CsHH 300-1500 7.96E+02 2.41 0 5.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +327 Cds-CsH_Cds-CbCs CsJ-CsCsH 300-1500 6.38E+02 2.41 0 3.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +328 Cds-CsH_Cds-CbCs CsJ-CsCsCs 300-1500 4.73E+02 2.41 0 2.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +329 Cds-CsH_Cds-CbCs CsJ-CdHH 300-1500 8.27E+03 2.41 0 11.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +330 Cds-CsH_Cds-CbCs CsJ-CdCsH 300-1500 1.44E+03 2.41 0 11.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +331 Cds-CsH_Cds-CbCs CsJ-CdCsCs 300-1500 1.86E+02 2.41 0 10.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +332 Cds-CsH_Cds-CbCs CsJ-CdCdH 300-1500 2.90E+03 2.41 0 16.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +333 Cds-CsH_Cds-CbCs CsJ-CdCdCs 300-1500 9.91E+02 2.41 0 16.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +334 Cds-CsH_Cds-CbCs CsJ-CbHH 300-1500 3.83E+03 2.41 0 9.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +335 Cds-CsH_Cds-CbCs CsJ-CbCsH 300-1500 9.43E+02 2.41 0 8.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +336 Cds-CsH_Cds-CbCs CsJ-CbCsCs 300-1500 1.51E+02 2.41 0 8.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +337 Cds-CsH_Cds-CbCs CsJ-CtHH 300-1500 3.54E+03 2.41 0 9.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +338 Cds-CsH_Cds-CbCs CsJ-CtCsH 300-1500 7.99E+02 2.41 0 8.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +339 Cds-CsH_Cds-CbCs CsJ-CtCsCs 300-1500 2.04E+02 2.41 0 8.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +340 Cds-CsH_Cds-CbCs CdsJ-H 300-1500 5.36E+03 2.41 0 1.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +341 Cds-CsH_Cds-CbCs CdsJ-Cs 300-1500 2.84E+03 2.41 0 1.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +342 Cds-CsH_Cds-CbCs CbJ 300-1500 8.47E+03 2.41 0 -0.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +343 Cds-CsH_Cds-CtH CsJ-HHH 300-1500 1.47E+04 2.41 0 3.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +344 Cds-CsH_Cds-CtH CsJ-CsHH 300-1500 1.49E+03 2.41 0 3.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +345 Cds-CsH_Cds-CtH CsJ-CsCsH 300-1500 1.20E+03 2.41 0 2.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +346 Cds-CsH_Cds-CtH CsJ-CsCsCs 300-1500 8.85E+02 2.41 0 0.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +347 Cds-CsH_Cds-CtH CsJ-CdHH 300-1500 1.55E+04 2.41 0 10.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +348 Cds-CsH_Cds-CtH CsJ-CdCsH 300-1500 2.70E+03 2.41 0 9.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +349 Cds-CsH_Cds-CtH CsJ-CdCsCs 300-1500 3.49E+02 2.41 0 8.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +350 Cds-CsH_Cds-CtH CsJ-CdCdH 300-1500 5.44E+03 2.41 0 14.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +351 Cds-CsH_Cds-CtH CsJ-CdCdCs 300-1500 1.86E+03 2.41 0 14.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +352 Cds-CsH_Cds-CtH CsJ-CbHH 300-1500 7.18E+03 2.41 0 7.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +353 Cds-CsH_Cds-CtH CsJ-CbCsH 300-1500 1.77E+03 2.41 0 7.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +354 Cds-CsH_Cds-CtH CsJ-CbCsCs 300-1500 2.83E+02 2.41 0 6.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +355 Cds-CsH_Cds-CtH CsJ-CtHH 300-1500 6.64E+03 2.41 0 7.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +356 Cds-CsH_Cds-CtH CsJ-CtCsH 300-1500 1.50E+03 2.41 0 7.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +357 Cds-CsH_Cds-CtH CsJ-CtCsCs 300-1500 3.82E+02 2.41 0 6.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +358 Cds-CsH_Cds-CtH CdsJ-H 300-1500 1.00E+04 2.41 0 0.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +359 Cds-CsH_Cds-CtH CdsJ-Cs 300-1500 5.32E+03 2.41 0 -0.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +360 Cds-CsH_Cds-CtH CbJ 300-1500 1.59E+04 2.41 0 -2.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +361 Cds-CsH_Cds-CtCs CsJ-HHH 300-1500 1.50E+04 2.41 0 3.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +362 Cds-CsH_Cds-CtCs CsJ-CsHH 300-1500 1.53E+03 2.41 0 3.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +363 Cds-CsH_Cds-CtCs CsJ-CsCsH 300-1500 1.22E+03 2.41 0 2.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +364 Cds-CsH_Cds-CtCs CsJ-CsCsCs 300-1500 9.06E+02 2.41 0 0.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +365 Cds-CsH_Cds-CtCs CsJ-CdHH 300-1500 1.59E+04 2.41 0 10.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +366 Cds-CsH_Cds-CtCs CsJ-CdCsH 300-1500 2.76E+03 2.41 0 9.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +367 Cds-CsH_Cds-CtCs CsJ-CdCsCs 300-1500 3.57E+02 2.41 0 8.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +368 Cds-CsH_Cds-CtCs CsJ-CdCdH 300-1500 5.57E+03 2.41 0 14.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +369 Cds-CsH_Cds-CtCs CsJ-CdCdCs 300-1500 1.90E+03 2.41 0 14.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +370 Cds-CsH_Cds-CtCs CsJ-CbHH 300-1500 7.35E+03 2.41 0 7.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +371 Cds-CsH_Cds-CtCs CsJ-CbCsH 300-1500 1.81E+03 2.41 0 7.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +372 Cds-CsH_Cds-CtCs CsJ-CbCsCs 300-1500 2.89E+02 2.41 0 6.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +373 Cds-CsH_Cds-CtCs CsJ-CtHH 300-1500 6.79E+03 2.41 0 7.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +374 Cds-CsH_Cds-CtCs CsJ-CtCsH 300-1500 1.53E+03 2.41 0 7.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +375 Cds-CsH_Cds-CtCs CsJ-CtCsCs 300-1500 3.91E+02 2.41 0 6.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +376 Cds-CsH_Cds-CtCs CdsJ-H 300-1500 1.03E+04 2.41 0 -0.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +377 Cds-CsH_Cds-CtCs CdsJ-Cs 300-1500 5.45E+03 2.41 0 -0.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +378 Cds-CsH_Cds-CtCs CbJ 300-1500 1.62E+04 2.41 0 -2.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +379 Cds-CsH_Ca CsJ-HHH 300-1500 1.08E+04 2.41 0 7.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +380 Cds-CsH_Ca CsJ-CsHH 300-1500 1.10E+03 2.41 0 7.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +381 Cds-CsH_Ca CsJ-CsCsH 300-1500 8.83E+02 2.41 0 5.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +382 Cds-CsH_Ca CsJ-CsCsCs 300-1500 6.54E+02 2.41 0 4.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +383 Cds-CsH_Ca CsJ-CdHH 300-1500 1.14E+04 2.41 0 13.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +384 Cds-CsH_Ca CsJ-CdCsH 300-1500 1.99E+03 2.41 0 13.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +385 Cds-CsH_Ca CsJ-CdCsCs 300-1500 2.58E+02 2.41 0 12.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +386 Cds-CsH_Ca CsJ-CdCdH 300-1500 4.02E+03 2.41 0 18.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +387 Cds-CsH_Ca CsJ-CdCdCs 300-1500 1.37E+03 2.41 0 18.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +388 Cds-CsH_Ca CsJ-CbHH 300-1500 5.30E+03 2.41 0 11.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +389 Cds-CsH_Ca CsJ-CbCsH 300-1500 1.30E+03 2.41 0 10.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +390 Cds-CsH_Ca CsJ-CbCsCs 300-1500 2.09E+02 2.41 0 10.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +391 Cds-CsH_Ca CsJ-CtHH 300-1500 4.90E+03 2.41 0 11.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +392 Cds-CsH_Ca CsJ-CtCsH 300-1500 1.11E+03 2.41 0 10.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +393 Cds-CsH_Ca CsJ-CtCsCs 300-1500 2.82E+02 2.41 0 10.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +394 Cds-CsH_Ca CdsJ-H 300-1500 7.42E+03 2.41 0 3.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +395 Cds-CsH_Ca CdsJ-Cs 300-1500 3.93E+03 2.41 0 3.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +396 Cds-CsH_Ca CbJ 300-1500 1.17E+04 2.41 0 1.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +397 Cds-CsCs_Cds-HH CsJ-HHH 300-1500 6.24E+03 2.41 0 8.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +398 Cds-CsCs_Cds-HH CsJ-CsHH 300-1500 6.34E+02 2.41 0 7.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +399 Cds-CsCs_Cds-HH CsJ-CsCsH 300-1500 5.08E+02 2.41 0 6.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +400 Cds-CsCs_Cds-HH CsJ-CsCsCs 300-1500 3.76E+02 2.41 0 4.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +401 Cds-CsCs_Cds-HH CsJ-CdHH 300-1500 6.58E+03 2.41 0 14.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +402 Cds-CsCs_Cds-HH CsJ-CdCsH 300-1500 1.15E+03 2.41 0 14.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +403 Cds-CsCs_Cds-HH CsJ-CdCsCs 300-1500 1.48E+02 2.41 0 13.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +404 Cds-CsCs_Cds-HH CsJ-CdCdH 300-1500 2.31E+03 2.41 0 18.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +405 Cds-CsCs_Cds-HH CsJ-CdCdCs 300-1500 7.89E+02 2.41 0 18.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +406 Cds-CsCs_Cds-HH CsJ-CbHH 300-1500 3.05E+03 2.41 0 12.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +407 Cds-CsCs_Cds-HH CsJ-CbCsH 300-1500 7.51E+02 2.41 0 11.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +408 Cds-CsCs_Cds-HH CsJ-CbCsCs 300-1500 1.20E+02 2.41 0 10.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +409 Cds-CsCs_Cds-HH CsJ-CtHH 300-1500 2.82E+03 2.41 0 11.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +410 Cds-CsCs_Cds-HH CsJ-CtCsH 300-1500 6.36E+02 2.41 0 11.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +411 Cds-CsCs_Cds-HH CsJ-CtCsCs 300-1500 1.62E+02 2.41 0 10.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +412 Cds-CsCs_Cds-HH CdsJ-H 300-1500 4.27E+03 2.41 0 4.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +413 Cds-CsCs_Cds-HH CdsJ-Cs 300-1500 2.26E+03 2.41 0 4.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +414 Cds-CsCs_Cds-HH CbJ 300-1500 6.74E+03 2.41 0 1.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +415 Cds-CsCs_Cds-CsH CsJ-HHH 300-1500 6.26E+03 2.41 0 7.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +416 Cds-CsCs_Cds-CsH CsJ-CsHH 300-1500 6.36E+02 2.41 0 7.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +417 Cds-CsCs_Cds-CsH CsJ-CsCsH 300-1500 5.10E+02 2.41 0 5.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +418 Cds-CsCs_Cds-CsH CsJ-CsCsCs 300-1500 3.78E+02 2.41 0 4.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +419 Cds-CsCs_Cds-CsH CsJ-CdHH 300-1500 6.61E+03 2.41 0 14.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +420 Cds-CsCs_Cds-CsH CsJ-CdCsH 300-1500 1.15E+03 2.41 0 13.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +421 Cds-CsCs_Cds-CsH CsJ-CdCsCs 300-1500 1.49E+02 2.41 0 12.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +422 Cds-CsCs_Cds-CsH CsJ-CdCdH 300-1500 2.32E+03 2.41 0 18.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +423 Cds-CsCs_Cds-CsH CsJ-CdCdCs 300-1500 7.93E+02 2.41 0 18.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +424 Cds-CsCs_Cds-CsH CsJ-CbHH 300-1500 3.07E+03 2.41 0 11.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +425 Cds-CsCs_Cds-CsH CsJ-CbCsH 300-1500 7.54E+02 2.41 0 10.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +426 Cds-CsCs_Cds-CsH CsJ-CbCsCs 300-1500 1.21E+02 2.41 0 10.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +427 Cds-CsCs_Cds-CsH CsJ-CtHH 300-1500 2.83E+03 2.41 0 11.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +428 Cds-CsCs_Cds-CsH CsJ-CtCsH 300-1500 6.39E+02 2.41 0 10.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +429 Cds-CsCs_Cds-CsH CsJ-CtCsCs 300-1500 1.63E+02 2.41 0 10.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +430 Cds-CsCs_Cds-CsH CdsJ-H 300-1500 4.29E+03 2.41 0 3.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +431 Cds-CsCs_Cds-CsH CdsJ-Cs 300-1500 2.27E+03 2.41 0 3.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +432 Cds-CsCs_Cds-CsH CbJ 300-1500 6.77E+03 2.41 0 1.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +433 Cds-CsCs_Cds-CsCs CsJ-HHH 300-1500 7.88E+03 2.41 0 7.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +434 Cds-CsCs_Cds-CsCs CsJ-CsHH 300-1500 8.01E+02 2.41 0 6.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +435 Cds-CsCs_Cds-CsCs CsJ-CsCsH 300-1500 6.42E+02 2.41 0 5.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +436 Cds-CsCs_Cds-CsCs CsJ-CsCsCs 300-1500 4.76E+02 2.41 0 4.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +437 Cds-CsCs_Cds-CsCs CsJ-CdHH 300-1500 8.32E+03 2.41 0 13.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +438 Cds-CsCs_Cds-CsCs CsJ-CdCsH 300-1500 1.45E+03 2.41 0 13.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +439 Cds-CsCs_Cds-CsCs CsJ-CdCsCs 300-1500 1.87E+02 2.41 0 12.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +440 Cds-CsCs_Cds-CsCs CsJ-CdCdH 300-1500 2.92E+03 2.41 0 18.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +441 Cds-CsCs_Cds-CsCs CsJ-CdCdCs 300-1500 9.97E+02 2.41 0 17.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +442 Cds-CsCs_Cds-CsCs CsJ-CbHH 300-1500 3.86E+03 2.41 0 11.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +443 Cds-CsCs_Cds-CsCs CsJ-CbCsH 300-1500 9.49E+02 2.41 0 10.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +444 Cds-CsCs_Cds-CsCs CsJ-CbCsCs 300-1500 1.52E+02 2.41 0 10.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +445 Cds-CsCs_Cds-CsCs CsJ-CtHH 300-1500 3.57E+03 2.41 0 11.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +446 Cds-CsCs_Cds-CsCs CsJ-CtCsH 300-1500 8.04E+02 2.41 0 10.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +447 Cds-CsCs_Cds-CsCs CsJ-CtCsCs 300-1500 2.05E+02 2.41 0 9.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +448 Cds-CsCs_Cds-CsCs CdsJ-H 300-1500 5.39E+03 2.41 0 3.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +449 Cds-CsCs_Cds-CsCs CdsJ-Cs 300-1500 2.86E+03 2.41 0 3.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +450 Cds-CsCs_Cds-CsCs CbJ 300-1500 8.52E+03 2.41 0 1.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +451 Cds-CsCs_Cds-CdH CsJ-HHH 300-1500 7.03E+03 2.41 0 4.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +452 Cds-CsCs_Cds-CdH CsJ-CsHH 300-1500 7.14E+02 2.41 0 4.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +453 Cds-CsCs_Cds-CdH CsJ-CsCsH 300-1500 5.73E+02 2.41 0 3.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +454 Cds-CsCs_Cds-CdH CsJ-CsCsCs 300-1500 4.25E+02 2.41 0 1.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +455 Cds-CsCs_Cds-CdH CsJ-CdHH 300-1500 7.42E+03 2.41 0 11.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +456 Cds-CsCs_Cds-CdH CsJ-CdCsH 300-1500 1.29E+03 2.41 0 10.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +457 Cds-CsCs_Cds-CdH CsJ-CdCsCs 300-1500 1.67E+02 2.41 0 10.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +458 Cds-CsCs_Cds-CdH CsJ-CdCdH 300-1500 2.61E+03 2.41 0 15.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +459 Cds-CsCs_Cds-CdH CsJ-CdCdCs 300-1500 8.90E+02 2.41 0 15.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +460 Cds-CsCs_Cds-CdH CsJ-CbHH 300-1500 3.44E+03 2.41 0 8.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +461 Cds-CsCs_Cds-CdH CsJ-CbCsH 300-1500 8.47E+02 2.41 0 8.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +462 Cds-CsCs_Cds-CdH CsJ-CbCsCs 300-1500 1.35E+02 2.41 0 7.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +463 Cds-CsCs_Cds-CdH CsJ-CtHH 300-1500 3.18E+03 2.41 0 8.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +464 Cds-CsCs_Cds-CdH CsJ-CtCsH 300-1500 7.17E+02 2.41 0 8.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +465 Cds-CsCs_Cds-CdH CsJ-CtCsCs 300-1500 1.83E+02 2.41 0 7.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +466 Cds-CsCs_Cds-CdH CdsJ-H 300-1500 4.81E+03 2.41 0 1.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +467 Cds-CsCs_Cds-CdH CdsJ-Cs 300-1500 2.55E+03 2.41 0 0.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +468 Cds-CsCs_Cds-CdH CbJ 300-1500 7.60E+03 2.41 0 -1.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +469 Cds-CsCs_Cds-CdCs CsJ-HHH 300-1500 7.98E+03 2.41 0 4.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +470 Cds-CsCs_Cds-CdCs CsJ-CsHH 300-1500 8.11E+02 2.41 0 3.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +471 Cds-CsCs_Cds-CdCs CsJ-CsCsH 300-1500 6.50E+02 2.41 0 2.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +472 Cds-CsCs_Cds-CdCs CsJ-CsCsCs 300-1500 4.82E+02 2.41 0 1.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +473 Cds-CsCs_Cds-CdCs CsJ-CdHH 300-1500 8.43E+03 2.41 0 10.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +474 Cds-CsCs_Cds-CdCs CsJ-CdCsH 300-1500 1.47E+03 2.41 0 10.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +475 Cds-CsCs_Cds-CdCs CsJ-CdCsCs 300-1500 1.90E+02 2.41 0 9.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +476 Cds-CsCs_Cds-CdCs CsJ-CdCdH 300-1500 2.96E+03 2.41 0 15.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +477 Cds-CsCs_Cds-CdCs CsJ-CdCdCs 300-1500 1.01E+03 2.41 0 15.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +478 Cds-CsCs_Cds-CdCs CsJ-CbHH 300-1500 3.91E+03 2.41 0 8.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +479 Cds-CsCs_Cds-CdCs CsJ-CbCsH 300-1500 9.61E+02 2.41 0 7.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +480 Cds-CsCs_Cds-CdCs CsJ-CbCsCs 300-1500 1.54E+02 2.41 0 7.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +481 Cds-CsCs_Cds-CdCs CsJ-CtHH 300-1500 3.61E+03 2.41 0 8.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +482 Cds-CsCs_Cds-CdCs CsJ-CtCsH 300-1500 8.14E+02 2.41 0 7.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +483 Cds-CsCs_Cds-CdCs CsJ-CtCsCs 300-1500 2.08E+02 2.41 0 7.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +484 Cds-CsCs_Cds-CdCs CdsJ-H 300-1500 5.46E+03 2.41 0 0.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +485 Cds-CsCs_Cds-CdCs CdsJ-Cs 300-1500 2.90E+03 2.41 0 0.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +486 Cds-CsCs_Cds-CdCs CbJ 300-1500 8.63E+03 2.41 0 -1.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +487 Cds-CsCs_Cds-CdCd CsJ-HHH 300-1500 2.43E+04 2.41 0 3.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +488 Cds-CsCs_Cds-CdCd CsJ-CsHH 300-1500 2.47E+03 2.41 0 3.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +489 Cds-CsCs_Cds-CdCd CsJ-CsCsH 300-1500 1.98E+03 2.41 0 1.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +490 Cds-CsCs_Cds-CdCd CsJ-CsCsCs 300-1500 1.47E+03 2.41 0 0.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +491 Cds-CsCs_Cds-CdCd CsJ-CdHH 300-1500 2.57E+04 2.41 0 9.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +492 Cds-CsCs_Cds-CdCd CsJ-CdCsH 300-1500 4.47E+03 2.41 0 9.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +493 Cds-CsCs_Cds-CdCd CsJ-CdCsCs 300-1500 5.78E+02 2.41 0 8.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +494 Cds-CsCs_Cds-CdCd CsJ-CdCdH 300-1500 9.02E+03 2.41 0 14.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +495 Cds-CsCs_Cds-CdCd CsJ-CdCdCs 300-1500 3.08E+03 2.41 0 14.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +496 Cds-CsCs_Cds-CdCd CsJ-CbHH 300-1500 1.19E+04 2.41 0 7.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +497 Cds-CsCs_Cds-CdCd CsJ-CbCsH 300-1500 2.93E+03 2.41 0 6.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +498 Cds-CsCs_Cds-CdCd CsJ-CbCsCs 300-1500 4.68E+02 2.41 0 6.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +499 Cds-CsCs_Cds-CdCd CsJ-CtHH 300-1500 1.10E+04 2.41 0 7.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +500 Cds-CsCs_Cds-CdCd CsJ-CtCsH 300-1500 2.48E+03 2.41 0 6.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +501 Cds-CsCs_Cds-CdCd CsJ-CtCsCs 300-1500 6.33E+02 2.41 0 6.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +502 Cds-CsCs_Cds-CdCd CdsJ-H 300-1500 1.66E+04 2.41 0 -0.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +503 Cds-CsCs_Cds-CdCd CdsJ-Cs 300-1500 8.83E+03 2.41 0 -0.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +504 Cds-CsCs_Cds-CdCd CbJ 300-1500 2.63E+04 2.41 0 -2.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +505 Cds-CsCs_Cds-CbH CsJ-HHH 300-1500 2.30E+03 2.41 0 6.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +506 Cds-CsCs_Cds-CbH CsJ-CsHH 300-1500 2.33E+02 2.41 0 6.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +507 Cds-CsCs_Cds-CbH CsJ-CsCsH 300-1500 1.87E+02 2.41 0 4.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +508 Cds-CsCs_Cds-CbH CsJ-CsCsCs 300-1500 1.39E+02 2.41 0 3.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +509 Cds-CsCs_Cds-CbH CsJ-CdHH 300-1500 2.42E+03 2.41 0 12.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +510 Cds-CsCs_Cds-CbH CsJ-CdCsH 300-1500 4.22E+02 2.41 0 12.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +511 Cds-CsCs_Cds-CbH CsJ-CdCsCs 300-1500 5.46E+01 2.41 0 11.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +512 Cds-CsCs_Cds-CbH CsJ-CdCdH 300-1500 8.51E+02 2.41 0 17.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +513 Cds-CsCs_Cds-CbH CsJ-CdCdCs 300-1500 2.91E+02 2.41 0 17.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +514 Cds-CsCs_Cds-CbH CsJ-CbHH 300-1500 1.12E+03 2.41 0 10.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +515 Cds-CsCs_Cds-CbH CsJ-CbCsH 300-1500 2.76E+02 2.41 0 9.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +516 Cds-CsCs_Cds-CbH CsJ-CbCsCs 300-1500 4.42E+01 2.41 0 9.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +517 Cds-CsCs_Cds-CbH CsJ-CtHH 300-1500 1.04E+03 2.41 0 10.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +518 Cds-CsCs_Cds-CbH CsJ-CtCsH 300-1500 2.34E+02 2.41 0 9.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +519 Cds-CsCs_Cds-CbH CsJ-CtCsCs 300-1500 5.97E+01 2.41 0 9.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +520 Cds-CsCs_Cds-CbH CdsJ-H 300-1500 1.57E+03 2.41 0 2.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +521 Cds-CsCs_Cds-CbH CdsJ-Cs 300-1500 8.33E+02 2.41 0 2.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +522 Cds-CsCs_Cds-CbH CbJ 300-1500 2.48E+03 2.41 0 0.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +523 Cds-CsCs_Cds-CbCs CsJ-HHH 300-1500 4.87E+03 2.41 0 6.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +524 Cds-CsCs_Cds-CbCs CsJ-CsHH 300-1500 4.95E+02 2.41 0 5.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +525 Cds-CsCs_Cds-CbCs CsJ-CsCsH 300-1500 3.97E+02 2.41 0 4.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +526 Cds-CsCs_Cds-CbCs CsJ-CsCsCs 300-1500 2.94E+02 2.41 0 3.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +527 Cds-CsCs_Cds-CbCs CsJ-CdHH 300-1500 5.14E+03 2.41 0 12.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +528 Cds-CsCs_Cds-CbCs CsJ-CdCsH 300-1500 8.95E+02 2.41 0 12.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +529 Cds-CsCs_Cds-CbCs CsJ-CdCsCs 300-1500 1.16E+02 2.41 0 11.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +530 Cds-CsCs_Cds-CbCs CsJ-CdCdH 300-1500 1.80E+03 2.41 0 17.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +531 Cds-CsCs_Cds-CbCs CsJ-CdCdCs 300-1500 6.16E+02 2.41 0 17.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +532 Cds-CsCs_Cds-CbCs CsJ-CbHH 300-1500 2.38E+03 2.41 0 10.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +533 Cds-CsCs_Cds-CbCs CsJ-CbCsH 300-1500 5.86E+02 2.41 0 9.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +534 Cds-CsCs_Cds-CbCs CsJ-CbCsCs 300-1500 9.38E+01 2.41 0 9.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +535 Cds-CsCs_Cds-CbCs CsJ-CtHH 300-1500 2.20E+03 2.41 0 10.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +536 Cds-CsCs_Cds-CbCs CsJ-CtCsH 300-1500 4.97E+02 2.41 0 9.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +537 Cds-CsCs_Cds-CbCs CsJ-CtCsCs 300-1500 1.27E+02 2.41 0 9.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +538 Cds-CsCs_Cds-CbCs CdsJ-H 300-1500 3.33E+03 2.41 0 2.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +539 Cds-CsCs_Cds-CbCs CdsJ-Cs 300-1500 1.77E+03 2.41 0 2.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +540 Cds-CsCs_Cds-CbCs CbJ 300-1500 5.26E+03 2.41 0 0.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +541 Cds-CsCs_Cds-CtH CsJ-HHH 300-1500 9.12E+03 2.41 0 4.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +542 Cds-CsCs_Cds-CtH CsJ-CsHH 300-1500 9.26E+02 2.41 0 4.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +543 Cds-CsCs_Cds-CtH CsJ-CsCsH 300-1500 7.43E+02 2.41 0 3.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +544 Cds-CsCs_Cds-CtH CsJ-CsCsCs 300-1500 5.50E+02 2.41 0 1.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +545 Cds-CsCs_Cds-CtH CsJ-CdHH 300-1500 9.62E+03 2.41 0 11.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +546 Cds-CsCs_Cds-CtH CsJ-CdCsH 300-1500 1.68E+03 2.41 0 10.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +547 Cds-CsCs_Cds-CtH CsJ-CdCsCs 300-1500 2.17E+02 2.41 0 9.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +548 Cds-CsCs_Cds-CtH CsJ-CdCdH 300-1500 3.38E+03 2.41 0 15.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +549 Cds-CsCs_Cds-CtH CsJ-CdCdCs 300-1500 1.15E+03 2.41 0 15.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +550 Cds-CsCs_Cds-CtH CsJ-CbHH 300-1500 4.46E+03 2.41 0 8.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +551 Cds-CsCs_Cds-CtH CsJ-CbCsH 300-1500 1.10E+03 2.41 0 8.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +552 Cds-CsCs_Cds-CtH CsJ-CbCsCs 300-1500 1.76E+02 2.41 0 7.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +553 Cds-CsCs_Cds-CtH CsJ-CtHH 300-1500 4.12E+03 2.41 0 8.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +554 Cds-CsCs_Cds-CtH CsJ-CtCsH 300-1500 9.30E+02 2.41 0 8.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +555 Cds-CsCs_Cds-CtH CsJ-CtCsCs 300-1500 2.37E+02 2.41 0 7.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +556 Cds-CsCs_Cds-CtH CdsJ-H 300-1500 6.24E+03 2.41 0 0.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +557 Cds-CsCs_Cds-CtH CdsJ-Cs 300-1500 3.31E+03 2.41 0 0.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +558 Cds-CsCs_Cds-CtH CbJ 300-1500 9.86E+03 2.41 0 -1.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +559 Cds-CsCs_Cds-CtCs CsJ-HHH 300-1500 9.33E+03 2.41 0 4.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +560 Cds-CsCs_Cds-CtCs CsJ-CsHH 300-1500 9.48E+02 2.41 0 4.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +561 Cds-CsCs_Cds-CtCs CsJ-CsCsH 300-1500 7.61E+02 2.41 0 2.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +562 Cds-CsCs_Cds-CtCs CsJ-CsCsCs 300-1500 5.63E+02 2.41 0 1.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +563 Cds-CsCs_Cds-CtCs CsJ-CdHH 300-1500 9.85E+03 2.41 0 10.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +564 Cds-CsCs_Cds-CtCs CsJ-CdCsH 300-1500 1.72E+03 2.41 0 10.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +565 Cds-CsCs_Cds-CtCs CsJ-CdCsCs 300-1500 2.22E+02 2.41 0 9.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +566 Cds-CsCs_Cds-CtCs CsJ-CdCdH 300-1500 3.46E+03 2.41 0 15.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +567 Cds-CsCs_Cds-CtCs CsJ-CdCdCs 300-1500 1.18E+03 2.41 0 15.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +568 Cds-CsCs_Cds-CtCs CsJ-CbHH 300-1500 4.57E+03 2.41 0 8.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +569 Cds-CsCs_Cds-CtCs CsJ-CbCsH 300-1500 1.12E+03 2.41 0 7.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +570 Cds-CsCs_Cds-CtCs CsJ-CbCsCs 300-1500 1.80E+02 2.41 0 7.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +571 Cds-CsCs_Cds-CtCs CsJ-CtHH 300-1500 4.22E+03 2.41 0 8.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +572 Cds-CsCs_Cds-CtCs CsJ-CtCsH 300-1500 9.52E+02 2.41 0 7.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +573 Cds-CsCs_Cds-CtCs CsJ-CtCsCs 300-1500 2.43E+02 2.41 0 7.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +574 Cds-CsCs_Cds-CtCs CdsJ-H 300-1500 6.39E+03 2.41 0 0.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +575 Cds-CsCs_Cds-CtCs CdsJ-Cs 300-1500 3.39E+03 2.41 0 0.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +576 Cds-CsCs_Cds-CtCs CbJ 300-1500 1.01E+04 2.41 0 -1.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +577 Cds-CsCs_Ca CsJ-HHH 300-1500 6.74E+03 2.41 0 8.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +578 Cds-CsCs_Ca CsJ-CsHH 300-1500 6.84E+02 2.41 0 8.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +579 Cds-CsCs_Ca CsJ-CsCsH 300-1500 5.49E+02 2.41 0 6.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +580 Cds-CsCs_Ca CsJ-CsCsCs 300-1500 4.07E+02 2.41 0 5.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +581 Cds-CsCs_Ca CsJ-CdHH 300-1500 7.11E+03 2.41 0 14.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +582 Cds-CsCs_Ca CsJ-CdCsH 300-1500 1.24E+03 2.41 0 14.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +583 Cds-CsCs_Ca CsJ-CdCsCs 300-1500 1.60E+02 2.41 0 13.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +584 Cds-CsCs_Ca CsJ-CdCdH 300-1500 2.50E+03 2.41 0 19.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +585 Cds-CsCs_Ca CsJ-CdCdCs 300-1500 8.52E+02 2.41 0 19.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +586 Cds-CsCs_Ca CsJ-CbHH 300-1500 3.30E+03 2.41 0 12.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +587 Cds-CsCs_Ca CsJ-CbCsH 300-1500 8.11E+02 2.41 0 11.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +588 Cds-CsCs_Ca CsJ-CbCsCs 300-1500 1.30E+02 2.41 0 11.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +589 Cds-CsCs_Ca CsJ-CtHH 300-1500 3.05E+03 2.41 0 12.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +590 Cds-CsCs_Ca CsJ-CtCsH 300-1500 6.87E+02 2.41 0 11.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +591 Cds-CsCs_Ca CsJ-CtCsCs 300-1500 1.75E+02 2.41 0 11.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +592 Cds-CsCs_Ca CdsJ-H 300-1500 4.61E+03 2.41 0 4.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +593 Cds-CsCs_Ca CdsJ-Cs 300-1500 2.44E+03 2.41 0 4.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +594 Cds-CsCs_Ca CbJ 300-1500 7.28E+03 2.41 0 2.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +595 Cds-CdH_Cds-HH CsJ-HHH 300-1500 1.32E+04 2.41 0 7.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +596 Cds-CdH_Cds-HH CsJ-CsHH 300-1500 1.34E+03 2.41 0 6.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +597 Cds-CdH_Cds-HH CsJ-CsCsH 300-1500 1.08E+03 2.41 0 5.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +598 Cds-CdH_Cds-HH CsJ-CsCsCs 300-1500 7.98E+02 2.41 0 3.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +599 Cds-CdH_Cds-HH CsJ-CdHH 300-1500 1.40E+04 2.41 0 13.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +600 Cds-CdH_Cds-HH CsJ-CdCsH 300-1500 2.43E+03 2.41 0 13.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +601 Cds-CdH_Cds-HH CsJ-CdCsCs 300-1500 3.14E+02 2.41 0 12.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +602 Cds-CdH_Cds-HH CsJ-CdCdH 300-1500 4.90E+03 2.41 0 17.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +603 Cds-CdH_Cds-HH CsJ-CdCdCs 300-1500 1.67E+03 2.41 0 17.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +604 Cds-CdH_Cds-HH CsJ-CbHH 300-1500 6.47E+03 2.41 0 11.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +605 Cds-CdH_Cds-HH CsJ-CbCsH 300-1500 1.59E+03 2.41 0 10.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +606 Cds-CdH_Cds-HH CsJ-CbCsCs 300-1500 2.55E+02 2.41 0 9.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +607 Cds-CdH_Cds-HH CsJ-CtHH 300-1500 5.98E+03 2.41 0 10.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +608 Cds-CdH_Cds-HH CsJ-CtCsH 300-1500 1.35E+03 2.41 0 10.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +609 Cds-CdH_Cds-HH CsJ-CtCsCs 300-1500 3.44E+02 2.41 0 9.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +610 Cds-CdH_Cds-HH CdsJ-H 300-1500 9.05E+03 2.41 0 3.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +611 Cds-CdH_Cds-HH CdsJ-Cs 300-1500 4.80E+03 2.41 0 3.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +612 Cds-CdH_Cds-HH CbJ 300-1500 1.43E+04 2.41 0 0.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +613 Cds-CdH_Cds-CsH CsJ-HHH 300-1500 1.33E+04 2.41 0 6.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +614 Cds-CdH_Cds-CsH CsJ-CsHH 300-1500 1.35E+03 2.41 0 6.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +615 Cds-CdH_Cds-CsH CsJ-CsCsH 300-1500 1.08E+03 2.41 0 4.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +616 Cds-CdH_Cds-CsH CsJ-CsCsCs 300-1500 8.01E+02 2.41 0 3.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +617 Cds-CdH_Cds-CsH CsJ-CdHH 300-1500 1.40E+04 2.41 0 13.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +618 Cds-CdH_Cds-CsH CsJ-CdCsH 300-1500 2.44E+03 2.41 0 12.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +619 Cds-CdH_Cds-CsH CsJ-CdCsCs 300-1500 3.16E+02 2.41 0 11.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +620 Cds-CdH_Cds-CsH CsJ-CdCdH 300-1500 4.92E+03 2.41 0 17.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +621 Cds-CdH_Cds-CsH CsJ-CdCdCs 300-1500 1.68E+03 2.41 0 17.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +622 Cds-CdH_Cds-CsH CsJ-CbHH 300-1500 6.50E+03 2.41 0 10.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +623 Cds-CdH_Cds-CsH CsJ-CbCsH 300-1500 1.60E+03 2.41 0 10.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +624 Cds-CdH_Cds-CsH CsJ-CbCsCs 300-1500 2.56E+02 2.41 0 9.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +625 Cds-CdH_Cds-CsH CsJ-CtHH 300-1500 6.01E+03 2.41 0 10.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +626 Cds-CdH_Cds-CsH CsJ-CtCsH 300-1500 1.35E+03 2.41 0 10.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +627 Cds-CdH_Cds-CsH CsJ-CtCsCs 300-1500 3.46E+02 2.41 0 9.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +628 Cds-CdH_Cds-CsH CdsJ-H 300-1500 9.09E+03 2.41 0 2.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +629 Cds-CdH_Cds-CsH CdsJ-Cs 300-1500 4.82E+03 2.41 0 2.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +630 Cds-CdH_Cds-CsH CbJ 300-1500 1.44E+04 2.41 0 0.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +631 Cds-CdH_Cds-CsCs CsJ-HHH 300-1500 1.67E+04 2.41 0 6.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +632 Cds-CdH_Cds-CsCs CsJ-CsHH 300-1500 1.70E+03 2.41 0 5.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +633 Cds-CdH_Cds-CsCs CsJ-CsCsH 300-1500 1.36E+03 2.41 0 4.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +634 Cds-CdH_Cds-CsCs CsJ-CsCsCs 300-1500 1.01E+03 2.41 0 3.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +635 Cds-CdH_Cds-CsCs CsJ-CdHH 300-1500 1.76E+04 2.41 0 12.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +636 Cds-CdH_Cds-CsCs CsJ-CdCsH 300-1500 3.07E+03 2.41 0 12.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +637 Cds-CdH_Cds-CsCs CsJ-CdCsCs 300-1500 3.97E+02 2.41 0 11.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +638 Cds-CdH_Cds-CsCs CsJ-CdCdH 300-1500 6.19E+03 2.41 0 17.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +639 Cds-CdH_Cds-CsCs CsJ-CdCdCs 300-1500 2.11E+03 2.41 0 17.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +640 Cds-CdH_Cds-CsCs CsJ-CbHH 300-1500 8.18E+03 2.41 0 10.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +641 Cds-CdH_Cds-CsCs CsJ-CbCsH 300-1500 2.01E+03 2.41 0 9.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +642 Cds-CdH_Cds-CsCs CsJ-CbCsCs 300-1500 3.22E+02 2.41 0 9.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +643 Cds-CdH_Cds-CsCs CsJ-CtHH 300-1500 7.56E+03 2.41 0 10.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +644 Cds-CdH_Cds-CsCs CsJ-CtCsH 300-1500 1.70E+03 2.41 0 9.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +645 Cds-CdH_Cds-CsCs CsJ-CtCsCs 300-1500 4.35E+02 2.41 0 8.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +646 Cds-CdH_Cds-CsCs CdsJ-H 300-1500 1.14E+04 2.41 0 2.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +647 Cds-CdH_Cds-CsCs CdsJ-Cs 300-1500 6.06E+03 2.41 0 2.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +648 Cds-CdH_Cds-CsCs CbJ 300-1500 1.81E+04 2.41 0 0.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +649 Cds-CdH_Cds-CdH CsJ-HHH 300-1500 1.49E+04 2.41 0 3.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +650 Cds-CdH_Cds-CdH CsJ-CsHH 300-1500 1.51E+03 2.41 0 3.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +651 Cds-CdH_Cds-CdH CsJ-CsCsH 300-1500 1.21E+03 2.41 0 2.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +652 Cds-CdH_Cds-CdH CsJ-CsCsCs 300-1500 9.00E+02 2.41 0 0.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +653 Cds-CdH_Cds-CdH CsJ-CdHH 300-1500 1.57E+04 2.41 0 10.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +654 Cds-CdH_Cds-CdH CsJ-CdCsH 300-1500 2.74E+03 2.41 0 10.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +655 Cds-CdH_Cds-CdH CsJ-CdCsCs 300-1500 3.54E+02 2.41 0 9.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +656 Cds-CdH_Cds-CdH CsJ-CdCdH 300-1500 5.53E+03 2.41 0 14.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +657 Cds-CdH_Cds-CdH CsJ-CdCdCs 300-1500 1.89E+03 2.41 0 14.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +658 Cds-CdH_Cds-CdH CsJ-CbHH 300-1500 7.30E+03 2.41 0 7.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +659 Cds-CdH_Cds-CdH CsJ-CbCsH 300-1500 1.79E+03 2.41 0 7.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +660 Cds-CdH_Cds-CdH CsJ-CbCsCs 300-1500 2.87E+02 2.41 0 6.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +661 Cds-CdH_Cds-CdH CsJ-CtHH 300-1500 6.75E+03 2.41 0 7.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +662 Cds-CdH_Cds-CdH CsJ-CtCsH 300-1500 1.52E+03 2.41 0 7.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +663 Cds-CdH_Cds-CdH CsJ-CtCsCs 300-1500 3.88E+02 2.41 0 6.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +664 Cds-CdH_Cds-CdH CdsJ-H 300-1500 1.02E+04 2.41 0 0.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +665 Cds-CdH_Cds-CdH CdsJ-Cs 300-1500 5.41E+03 2.41 0 -0.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +666 Cds-CdH_Cds-CdH CbJ 300-1500 1.61E+04 2.41 0 -2.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +667 Cds-CdH_Cds-CdCs CsJ-HHH 300-1500 1.69E+04 2.41 0 3.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +668 Cds-CdH_Cds-CdCs CsJ-CsHH 300-1500 1.72E+03 2.41 0 2.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +669 Cds-CdH_Cds-CdCs CsJ-CsCsH 300-1500 1.38E+03 2.41 0 1.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +670 Cds-CdH_Cds-CdCs CsJ-CsCsCs 300-1500 1.02E+03 2.41 0 0.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +671 Cds-CdH_Cds-CdCs CsJ-CdHH 300-1500 1.79E+04 2.41 0 9.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +672 Cds-CdH_Cds-CdCs CsJ-CdCsH 300-1500 3.11E+03 2.41 0 9.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +673 Cds-CdH_Cds-CdCs CsJ-CdCsCs 300-1500 4.02E+02 2.41 0 8.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +674 Cds-CdH_Cds-CdCs CsJ-CdCdH 300-1500 6.27E+03 2.41 0 14.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +675 Cds-CdH_Cds-CdCs CsJ-CdCdCs 300-1500 2.14E+03 2.41 0 14.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +676 Cds-CdH_Cds-CdCs CsJ-CbHH 300-1500 8.28E+03 2.41 0 7.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +677 Cds-CdH_Cds-CdCs CsJ-CbCsH 300-1500 2.04E+03 2.41 0 6.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +678 Cds-CdH_Cds-CdCs CsJ-CbCsCs 300-1500 3.26E+02 2.41 0 6.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +679 Cds-CdH_Cds-CdCs CsJ-CtHH 300-1500 7.66E+03 2.41 0 7.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +680 Cds-CdH_Cds-CdCs CsJ-CtCsH 300-1500 1.73E+03 2.41 0 6.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +681 Cds-CdH_Cds-CdCs CsJ-CtCsCs 300-1500 4.40E+02 2.41 0 6.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +682 Cds-CdH_Cds-CdCs CdsJ-H 300-1500 1.16E+04 2.41 0 -0.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +683 Cds-CdH_Cds-CdCs CdsJ-Cs 300-1500 6.14E+03 2.41 0 -0.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +684 Cds-CdH_Cds-CdCs CbJ 300-1500 1.83E+04 2.41 0 -2.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +685 Cds-CdH_Cds-CdCd CsJ-HHH 300-1500 5.16E+04 2.41 0 2.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +686 Cds-CdH_Cds-CdCd CsJ-CsHH 300-1500 5.24E+03 2.41 0 2.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +687 Cds-CdH_Cds-CdCd CsJ-CsCsH 300-1500 4.20E+03 2.41 0 0.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +688 Cds-CdH_Cds-CdCd CsJ-CsCsCs 300-1500 3.11E+03 2.41 0 -0.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +689 Cds-CdH_Cds-CdCd CsJ-CdHH 300-1500 5.44E+04 2.41 0 8.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +690 Cds-CdH_Cds-CdCd CsJ-CdCsH 300-1500 9.48E+03 2.41 0 8.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +691 Cds-CdH_Cds-CdCd CsJ-CdCsCs 300-1500 1.23E+03 2.41 0 7.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +692 Cds-CdH_Cds-CdCd CsJ-CdCdH 300-1500 1.91E+04 2.41 0 13.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +693 Cds-CdH_Cds-CdCd CsJ-CdCdCs 300-1500 6.53E+03 2.41 0 13.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +694 Cds-CdH_Cds-CdCd CsJ-CbHH 300-1500 2.52E+04 2.41 0 6.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +695 Cds-CdH_Cds-CdCd CsJ-CbCsH 300-1500 6.21E+03 2.41 0 5.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +696 Cds-CdH_Cds-CdCd CsJ-CbCsCs 300-1500 9.93E+02 2.41 0 5.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +697 Cds-CdH_Cds-CdCd CsJ-CtHH 300-1500 2.33E+04 2.41 0 6.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +698 Cds-CdH_Cds-CdCd CsJ-CtCsH 300-1500 5.26E+03 2.41 0 5.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +699 Cds-CdH_Cds-CdCd CsJ-CtCsCs 300-1500 1.34E+03 2.41 0 5.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +700 Cds-CdH_Cds-CdCd CdsJ-H 300-1500 3.53E+04 2.41 0 -1.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +701 Cds-CdH_Cds-CdCd CdsJ-Cs 300-1500 1.87E+04 2.41 0 -1.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +702 Cds-CdH_Cds-CdCd CbJ 300-1500 5.57E+04 2.41 0 -3.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +703 Cds-CdH_Cds-CbH CsJ-HHH 300-1500 4.87E+03 2.41 0 5.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +704 Cds-CdH_Cds-CbH CsJ-CsHH 300-1500 4.94E+02 2.41 0 5.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +705 Cds-CdH_Cds-CbH CsJ-CsCsH 300-1500 3.97E+02 2.41 0 3.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +706 Cds-CdH_Cds-CbH CsJ-CsCsCs 300-1500 2.94E+02 2.41 0 2.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +707 Cds-CdH_Cds-CbH CsJ-CdHH 300-1500 5.14E+03 2.41 0 12.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +708 Cds-CdH_Cds-CbH CsJ-CdCsH 300-1500 8.95E+02 2.41 0 11.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +709 Cds-CdH_Cds-CbH CsJ-CdCsCs 300-1500 1.16E+02 2.41 0 10.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +710 Cds-CdH_Cds-CbH CsJ-CdCdH 300-1500 1.80E+03 2.41 0 16.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +711 Cds-CdH_Cds-CbH CsJ-CdCdCs 300-1500 6.16E+02 2.41 0 16.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +712 Cds-CdH_Cds-CbH CsJ-CbHH 300-1500 2.38E+03 2.41 0 9.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +713 Cds-CdH_Cds-CbH CsJ-CbCsH 300-1500 5.86E+02 2.41 0 8.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +714 Cds-CdH_Cds-CbH CsJ-CbCsCs 300-1500 9.37E+01 2.41 0 8.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +715 Cds-CdH_Cds-CbH CsJ-CtHH 300-1500 2.20E+03 2.41 0 9.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +716 Cds-CdH_Cds-CbH CsJ-CtCsH 300-1500 4.96E+02 2.41 0 8.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +717 Cds-CdH_Cds-CbH CsJ-CtCsCs 300-1500 1.27E+02 2.41 0 8.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +718 Cds-CdH_Cds-CbH CdsJ-H 300-1500 3.33E+03 2.41 0 1.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +719 Cds-CdH_Cds-CbH CdsJ-Cs 300-1500 1.77E+03 2.41 0 1.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +720 Cds-CdH_Cds-CbH CbJ 300-1500 5.26E+03 2.41 0 -0.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +721 Cds-CdH_Cds-CbCs CsJ-HHH 300-1500 1.03E+04 2.41 0 5.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +722 Cds-CdH_Cds-CbCs CsJ-CsHH 300-1500 1.05E+03 2.41 0 4.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +723 Cds-CdH_Cds-CbCs CsJ-CsCsH 300-1500 8.41E+02 2.41 0 3.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +724 Cds-CdH_Cds-CbCs CsJ-CsCsCs 300-1500 6.23E+02 2.41 0 2.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +725 Cds-CdH_Cds-CbCs CsJ-CdHH 300-1500 1.09E+04 2.41 0 11.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +726 Cds-CdH_Cds-CbCs CsJ-CdCsH 300-1500 1.90E+03 2.41 0 11.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +727 Cds-CdH_Cds-CbCs CsJ-CdCsCs 300-1500 2.45E+02 2.41 0 10.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +728 Cds-CdH_Cds-CbCs CsJ-CdCdH 300-1500 3.83E+03 2.41 0 16.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +729 Cds-CdH_Cds-CbCs CsJ-CdCdCs 300-1500 1.31E+03 2.41 0 16.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +730 Cds-CdH_Cds-CbCs CsJ-CbHH 300-1500 5.05E+03 2.41 0 9.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +731 Cds-CdH_Cds-CbCs CsJ-CbCsH 300-1500 1.24E+03 2.41 0 8.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +732 Cds-CdH_Cds-CbCs CsJ-CbCsCs 300-1500 1.99E+02 2.41 0 8.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +733 Cds-CdH_Cds-CbCs CsJ-CtHH 300-1500 4.67E+03 2.41 0 9.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +734 Cds-CdH_Cds-CbCs CsJ-CtCsH 300-1500 1.05E+03 2.41 0 8.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +735 Cds-CdH_Cds-CbCs CsJ-CtCsCs 300-1500 2.69E+02 2.41 0 8.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +736 Cds-CdH_Cds-CbCs CdsJ-H 300-1500 7.06E+03 2.41 0 1.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +737 Cds-CdH_Cds-CbCs CdsJ-Cs 300-1500 3.74E+03 2.41 0 1.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +738 Cds-CdH_Cds-CbCs CbJ 300-1500 1.12E+04 2.41 0 -0.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +739 Cds-CdH_Cds-CtH CsJ-HHH 300-1500 1.93E+04 2.41 0 3.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +740 Cds-CdH_Cds-CtH CsJ-CsHH 300-1500 1.96E+03 2.41 0 3.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +741 Cds-CdH_Cds-CtH CsJ-CsCsH 300-1500 1.57E+03 2.41 0 2.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +742 Cds-CdH_Cds-CtH CsJ-CsCsCs 300-1500 1.17E+03 2.41 0 0.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +743 Cds-CdH_Cds-CtH CsJ-CdHH 300-1500 2.04E+04 2.41 0 10.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +744 Cds-CdH_Cds-CtH CsJ-CdCsH 300-1500 3.55E+03 2.41 0 9.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +745 Cds-CdH_Cds-CtH CsJ-CdCsCs 300-1500 4.60E+02 2.41 0 8.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +746 Cds-CdH_Cds-CtH CsJ-CdCdH 300-1500 7.16E+03 2.41 0 14.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +747 Cds-CdH_Cds-CtH CsJ-CdCdCs 300-1500 2.45E+03 2.41 0 14.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +748 Cds-CdH_Cds-CtH CsJ-CbHH 300-1500 9.46E+03 2.41 0 7.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +749 Cds-CdH_Cds-CtH CsJ-CbCsH 300-1500 2.33E+03 2.41 0 7.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +750 Cds-CdH_Cds-CtH CsJ-CbCsCs 300-1500 3.72E+02 2.41 0 6.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +751 Cds-CdH_Cds-CtH CsJ-CtHH 300-1500 8.74E+03 2.41 0 7.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +752 Cds-CdH_Cds-CtH CsJ-CtCsH 300-1500 1.97E+03 2.41 0 7.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +753 Cds-CdH_Cds-CtH CsJ-CtCsCs 300-1500 5.03E+02 2.41 0 6.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +754 Cds-CdH_Cds-CtH CdsJ-H 300-1500 1.32E+04 2.41 0 -0.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +755 Cds-CdH_Cds-CtH CdsJ-Cs 300-1500 7.01E+03 2.41 0 -0.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +756 Cds-CdH_Cds-CtH CbJ 300-1500 2.09E+04 2.41 0 -2.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +757 Cds-CdH_Cds-CtCs CsJ-HHH 300-1500 1.98E+04 2.41 0 3.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +758 Cds-CdH_Cds-CtCs CsJ-CsHH 300-1500 2.01E+03 2.41 0 3.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +759 Cds-CdH_Cds-CtCs CsJ-CsCsH 300-1500 1.61E+03 2.41 0 1.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +760 Cds-CdH_Cds-CtCs CsJ-CsCsCs 300-1500 1.19E+03 2.41 0 0.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +761 Cds-CdH_Cds-CtCs CsJ-CdHH 300-1500 2.09E+04 2.41 0 10.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +762 Cds-CdH_Cds-CtCs CsJ-CdCsH 300-1500 3.64E+03 2.41 0 9.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +763 Cds-CdH_Cds-CtCs CsJ-CdCsCs 300-1500 4.70E+02 2.41 0 8.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +764 Cds-CdH_Cds-CtCs CsJ-CdCdH 300-1500 7.33E+03 2.41 0 14.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +765 Cds-CdH_Cds-CtCs CsJ-CdCdCs 300-1500 2.50E+03 2.41 0 14.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +766 Cds-CdH_Cds-CtCs CsJ-CbHH 300-1500 9.68E+03 2.41 0 7.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +767 Cds-CdH_Cds-CtCs CsJ-CbCsH 300-1500 2.38E+03 2.41 0 6.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +768 Cds-CdH_Cds-CtCs CsJ-CbCsCs 300-1500 3.81E+02 2.41 0 6.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +769 Cds-CdH_Cds-CtCs CsJ-CtHH 300-1500 8.95E+03 2.41 0 7.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +770 Cds-CdH_Cds-CtCs CsJ-CtCsH 300-1500 2.02E+03 2.41 0 6.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +771 Cds-CdH_Cds-CtCs CsJ-CtCsCs 300-1500 5.15E+02 2.41 0 6.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +772 Cds-CdH_Cds-CtCs CdsJ-H 300-1500 1.35E+04 2.41 0 -0.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +773 Cds-CdH_Cds-CtCs CdsJ-Cs 300-1500 7.18E+03 2.41 0 -0.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +774 Cds-CdH_Cds-CtCs CbJ 300-1500 2.14E+04 2.41 0 -2.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +775 Cds-CdH_Ca CsJ-HHH 300-1500 1.43E+04 2.41 0 7.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +776 Cds-CdH_Ca CsJ-CsHH 300-1500 1.45E+03 2.41 0 7.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +777 Cds-CdH_Ca CsJ-CsCsH 300-1500 1.16E+03 2.41 0 5.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +778 Cds-CdH_Ca CsJ-CsCsCs 300-1500 8.62E+02 2.41 0 4.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +779 Cds-CdH_Ca CsJ-CdHH 300-1500 1.51E+04 2.41 0 13.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +780 Cds-CdH_Ca CsJ-CdCsH 300-1500 2.63E+03 2.41 0 13.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +781 Cds-CdH_Ca CsJ-CdCsCs 300-1500 3.39E+02 2.41 0 12.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +782 Cds-CdH_Ca CsJ-CdCdH 300-1500 5.29E+03 2.41 0 18.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +783 Cds-CdH_Ca CsJ-CdCdCs 300-1500 1.81E+03 2.41 0 18.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +784 Cds-CdH_Ca CsJ-CbHH 300-1500 6.99E+03 2.41 0 11.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +785 Cds-CdH_Ca CsJ-CbCsH 300-1500 1.72E+03 2.41 0 10.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +786 Cds-CdH_Ca CsJ-CbCsCs 300-1500 2.75E+02 2.41 0 10.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +787 Cds-CdH_Ca CsJ-CtHH 300-1500 6.46E+03 2.41 0 11.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +788 Cds-CdH_Ca CsJ-CtCsH 300-1500 1.46E+03 2.41 0 10.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +789 Cds-CdH_Ca CsJ-CtCsCs 300-1500 3.72E+02 2.41 0 10.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +790 Cds-CdH_Ca CdsJ-H 300-1500 9.77E+03 2.41 0 3.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +791 Cds-CdH_Ca CdsJ-Cs 300-1500 5.18E+03 2.41 0 3.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +792 Cds-CdH_Ca CbJ 300-1500 1.54E+04 2.41 0 1.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +793 Cds-CdCs_Cds-HH CsJ-HHH 300-1500 6.64E+03 2.41 0 8.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +794 Cds-CdCs_Cds-HH CsJ-CsHH 300-1500 6.74E+02 2.41 0 7.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +795 Cds-CdCs_Cds-HH CsJ-CsCsH 300-1500 5.41E+02 2.41 0 6.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +796 Cds-CdCs_Cds-HH CsJ-CsCsCs 300-1500 4.00E+02 2.41 0 4.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +797 Cds-CdCs_Cds-HH CsJ-CdHH 300-1500 7.00E+03 2.41 0 14.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +798 Cds-CdCs_Cds-HH CsJ-CdCsH 300-1500 1.22E+03 2.41 0 14.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +799 Cds-CdCs_Cds-HH CsJ-CdCsCs 300-1500 1.58E+02 2.41 0 13.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +800 Cds-CdCs_Cds-HH CsJ-CdCdH 300-1500 2.46E+03 2.41 0 18.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +801 Cds-CdCs_Cds-HH CsJ-CdCdCs 300-1500 8.40E+02 2.41 0 18.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +802 Cds-CdCs_Cds-HH CsJ-CbHH 300-1500 3.25E+03 2.41 0 12.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +803 Cds-CdCs_Cds-HH CsJ-CbCsH 300-1500 7.99E+02 2.41 0 11.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +804 Cds-CdCs_Cds-HH CsJ-CbCsCs 300-1500 1.28E+02 2.41 0 10.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +805 Cds-CdCs_Cds-HH CsJ-CtHH 300-1500 3.00E+03 2.41 0 11.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +806 Cds-CdCs_Cds-HH CsJ-CtCsH 300-1500 6.77E+02 2.41 0 11.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +807 Cds-CdCs_Cds-HH CsJ-CtCsCs 300-1500 1.73E+02 2.41 0 10.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +808 Cds-CdCs_Cds-HH CdsJ-H 300-1500 4.54E+03 2.41 0 4.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +809 Cds-CdCs_Cds-HH CdsJ-Cs 300-1500 2.41E+03 2.41 0 4.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +810 Cds-CdCs_Cds-HH CbJ 300-1500 7.17E+03 2.41 0 1.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +811 Cds-CdCs_Cds-CsH CsJ-HHH 300-1500 6.66E+03 2.41 0 7.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +812 Cds-CdCs_Cds-CsH CsJ-CsHH 300-1500 6.77E+02 2.41 0 7.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +813 Cds-CdCs_Cds-CsH CsJ-CsCsH 300-1500 5.43E+02 2.41 0 6.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +814 Cds-CdCs_Cds-CsH CsJ-CsCsCs 300-1500 4.02E+02 2.41 0 4.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +815 Cds-CdCs_Cds-CsH CsJ-CdHH 300-1500 7.03E+03 2.41 0 14.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +816 Cds-CdCs_Cds-CsH CsJ-CdCsH 300-1500 1.22E+03 2.41 0 13.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +817 Cds-CdCs_Cds-CsH CsJ-CdCsCs 300-1500 1.58E+02 2.41 0 12.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +818 Cds-CdCs_Cds-CsH CsJ-CdCdH 300-1500 2.47E+03 2.41 0 18.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +819 Cds-CdCs_Cds-CsH CsJ-CdCdCs 300-1500 8.43E+02 2.41 0 18.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +820 Cds-CdCs_Cds-CsH CsJ-CbHH 300-1500 3.26E+03 2.41 0 11.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +821 Cds-CdCs_Cds-CsH CsJ-CbCsH 300-1500 8.02E+02 2.41 0 11.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +822 Cds-CdCs_Cds-CsH CsJ-CbCsCs 300-1500 1.28E+02 2.41 0 10.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +823 Cds-CdCs_Cds-CsH CsJ-CtHH 300-1500 3.01E+03 2.41 0 11.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +824 Cds-CdCs_Cds-CsH CsJ-CtCsH 300-1500 6.80E+02 2.41 0 11.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +825 Cds-CdCs_Cds-CsH CsJ-CtCsCs 300-1500 1.73E+02 2.41 0 10.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +826 Cds-CdCs_Cds-CsH CdsJ-H 300-1500 4.56E+03 2.41 0 3.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +827 Cds-CdCs_Cds-CsH CdsJ-Cs 300-1500 2.42E+03 2.41 0 3.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +828 Cds-CdCs_Cds-CsH CbJ 300-1500 7.20E+03 2.41 0 1.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +829 Cds-CdCs_Cds-CsCs CsJ-HHH 300-1500 8.38E+03 2.41 0 7.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +830 Cds-CdCs_Cds-CsCs CsJ-CsHH 300-1500 8.51E+02 2.41 0 6.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +831 Cds-CdCs_Cds-CsCs CsJ-CsCsH 300-1500 6.83E+02 2.41 0 5.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +832 Cds-CdCs_Cds-CsCs CsJ-CsCsCs 300-1500 5.06E+02 2.41 0 4.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +833 Cds-CdCs_Cds-CsCs CsJ-CdHH 300-1500 8.85E+03 2.41 0 13.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +834 Cds-CdCs_Cds-CsCs CsJ-CdCsH 300-1500 1.54E+03 2.41 0 13.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +835 Cds-CdCs_Cds-CsCs CsJ-CdCsCs 300-1500 1.99E+02 2.41 0 12.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +836 Cds-CdCs_Cds-CsCs CsJ-CdCdH 300-1500 3.11E+03 2.41 0 18.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +837 Cds-CdCs_Cds-CsCs CsJ-CdCdCs 300-1500 1.06E+03 2.41 0 18.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +838 Cds-CdCs_Cds-CsCs CsJ-CbHH 300-1500 4.10E+03 2.41 0 11.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +839 Cds-CdCs_Cds-CsCs CsJ-CbCsH 300-1500 1.01E+03 2.41 0 10.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +840 Cds-CdCs_Cds-CsCs CsJ-CbCsCs 300-1500 1.61E+02 2.41 0 10.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +841 Cds-CdCs_Cds-CsCs CsJ-CtHH 300-1500 3.79E+03 2.41 0 11.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +842 Cds-CdCs_Cds-CsCs CsJ-CtCsH 300-1500 8.55E+02 2.41 0 10.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +843 Cds-CdCs_Cds-CsCs CsJ-CtCsCs 300-1500 2.18E+02 2.41 0 10.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +844 Cds-CdCs_Cds-CsCs CdsJ-H 300-1500 5.73E+03 2.41 0 3.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +845 Cds-CdCs_Cds-CsCs CdsJ-Cs 300-1500 3.04E+03 2.41 0 3.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +846 Cds-CdCs_Cds-CsCs CbJ 300-1500 9.06E+03 2.41 0 1.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +847 Cds-CdCs_Cds-CdH CsJ-HHH 300-1500 7.48E+03 2.41 0 5.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +848 Cds-CdCs_Cds-CdH CsJ-CsHH 300-1500 7.60E+02 2.41 0 4.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +849 Cds-CdCs_Cds-CdH CsJ-CsCsH 300-1500 6.10E+02 2.41 0 3.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +850 Cds-CdCs_Cds-CdH CsJ-CsCsCs 300-1500 4.51E+02 2.41 0 1.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +851 Cds-CdCs_Cds-CdH CsJ-CdHH 300-1500 7.90E+03 2.41 0 11.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +852 Cds-CdCs_Cds-CdH CsJ-CdCsH 300-1500 1.38E+03 2.41 0 11.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +853 Cds-CdCs_Cds-CdH CsJ-CdCsCs 300-1500 1.78E+02 2.41 0 10.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +854 Cds-CdCs_Cds-CdH CsJ-CdCdH 300-1500 2.77E+03 2.41 0 15.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +855 Cds-CdCs_Cds-CdH CsJ-CdCdCs 300-1500 9.47E+02 2.41 0 15.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +856 Cds-CdCs_Cds-CdH CsJ-CbHH 300-1500 3.66E+03 2.41 0 8.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +857 Cds-CdCs_Cds-CdH CsJ-CbCsH 300-1500 9.00E+02 2.41 0 8.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +858 Cds-CdCs_Cds-CdH CsJ-CbCsCs 300-1500 1.44E+02 2.41 0 7.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +859 Cds-CdCs_Cds-CdH CsJ-CtHH 300-1500 3.38E+03 2.41 0 8.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +860 Cds-CdCs_Cds-CdH CsJ-CtCsH 300-1500 7.63E+02 2.41 0 8.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +861 Cds-CdCs_Cds-CdH CsJ-CtCsCs 300-1500 1.95E+02 2.41 0 7.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +862 Cds-CdCs_Cds-CdH CdsJ-H 300-1500 5.12E+03 2.41 0 1.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +863 Cds-CdCs_Cds-CdH CdsJ-Cs 300-1500 2.71E+03 2.41 0 0.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +864 Cds-CdCs_Cds-CdH CbJ 300-1500 8.09E+03 2.41 0 -1.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +865 Cds-CdCs_Cds-CdCs CsJ-HHH 300-1500 8.49E+03 2.41 0 4.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +866 Cds-CdCs_Cds-CdCs CsJ-CsHH 300-1500 8.62E+02 2.41 0 4.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +867 Cds-CdCs_Cds-CdCs CsJ-CsCsH 300-1500 6.92E+02 2.41 0 2.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +868 Cds-CdCs_Cds-CdCs CsJ-CsCsCs 300-1500 5.12E+02 2.41 0 1.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +869 Cds-CdCs_Cds-CdCs CsJ-CdHH 300-1500 8.96E+03 2.41 0 10.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +870 Cds-CdCs_Cds-CdCs CsJ-CdCsH 300-1500 1.56E+03 2.41 0 10.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +871 Cds-CdCs_Cds-CdCs CsJ-CdCsCs 300-1500 2.02E+02 2.41 0 9.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +872 Cds-CdCs_Cds-CdCs CsJ-CdCdH 300-1500 3.15E+03 2.41 0 15.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +873 Cds-CdCs_Cds-CdCs CsJ-CdCdCs 300-1500 1.07E+03 2.41 0 15.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +874 Cds-CdCs_Cds-CdCs CsJ-CbHH 300-1500 4.16E+03 2.41 0 8.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +875 Cds-CdCs_Cds-CdCs CsJ-CbCsH 300-1500 1.02E+03 2.41 0 7.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +876 Cds-CdCs_Cds-CdCs CsJ-CbCsCs 300-1500 1.64E+02 2.41 0 7.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +877 Cds-CdCs_Cds-CdCs CsJ-CtHH 300-1500 3.84E+03 2.41 0 8.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +878 Cds-CdCs_Cds-CdCs CsJ-CtCsH 300-1500 8.66E+02 2.41 0 7.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +879 Cds-CdCs_Cds-CdCs CsJ-CtCsCs 300-1500 2.21E+02 2.41 0 7.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +880 Cds-CdCs_Cds-CdCs CdsJ-H 300-1500 5.81E+03 2.41 0 0.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +881 Cds-CdCs_Cds-CdCs CdsJ-Cs 300-1500 3.08E+03 2.41 0 0.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +882 Cds-CdCs_Cds-CdCs CbJ 300-1500 9.18E+03 2.41 0 -1.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +883 Cds-CdCs_Cds-CdCd CsJ-HHH 300-1500 2.59E+04 2.41 0 3.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +884 Cds-CdCs_Cds-CdCd CsJ-CsHH 300-1500 2.63E+03 2.41 0 3.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +885 Cds-CdCs_Cds-CdCd CsJ-CsCsH 300-1500 2.11E+03 2.41 0 1.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +886 Cds-CdCs_Cds-CdCd CsJ-CsCsCs 300-1500 1.56E+03 2.41 0 0.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +887 Cds-CdCs_Cds-CdCd CsJ-CdHH 300-1500 2.73E+04 2.41 0 9.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +888 Cds-CdCs_Cds-CdCd CsJ-CdCsH 300-1500 4.76E+03 2.41 0 9.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +889 Cds-CdCs_Cds-CdCd CsJ-CdCsCs 300-1500 6.15E+02 2.41 0 8.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +890 Cds-CdCs_Cds-CdCd CsJ-CdCdH 300-1500 9.59E+03 2.41 0 14.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +891 Cds-CdCs_Cds-CdCd CsJ-CdCdCs 300-1500 3.27E+03 2.41 0 14.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +892 Cds-CdCs_Cds-CdCd CsJ-CbHH 300-1500 1.27E+04 2.41 0 7.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +893 Cds-CdCs_Cds-CdCd CsJ-CbCsH 300-1500 3.11E+03 2.41 0 6.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +894 Cds-CdCs_Cds-CdCd CsJ-CbCsCs 300-1500 4.98E+02 2.41 0 6.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +895 Cds-CdCs_Cds-CdCd CsJ-CtHH 300-1500 1.17E+04 2.41 0 7.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +896 Cds-CdCs_Cds-CdCd CsJ-CtCsH 300-1500 2.64E+03 2.41 0 6.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +897 Cds-CdCs_Cds-CdCd CsJ-CtCsCs 300-1500 6.73E+02 2.41 0 6.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +898 Cds-CdCs_Cds-CdCd CdsJ-H 300-1500 1.77E+04 2.41 0 -0.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +899 Cds-CdCs_Cds-CdCd CdsJ-Cs 300-1500 9.39E+03 2.41 0 -0.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +900 Cds-CdCs_Cds-CdCd CbJ 300-1500 2.80E+04 2.41 0 -2.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +901 Cds-CdCs_Cds-CbH CsJ-HHH 300-1500 2.44E+03 2.41 0 6.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +902 Cds-CdCs_Cds-CbH CsJ-CsHH 300-1500 2.48E+02 2.41 0 6.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +903 Cds-CdCs_Cds-CbH CsJ-CsCsH 300-1500 1.99E+02 2.41 0 5.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +904 Cds-CdCs_Cds-CbH CsJ-CsCsCs 300-1500 1.47E+02 2.41 0 3.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +905 Cds-CdCs_Cds-CbH CsJ-CdHH 300-1500 2.58E+03 2.41 0 13.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +906 Cds-CdCs_Cds-CbH CsJ-CdCsH 300-1500 4.49E+02 2.41 0 12.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +907 Cds-CdCs_Cds-CbH CsJ-CdCsCs 300-1500 5.81E+01 2.41 0 11.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +908 Cds-CdCs_Cds-CbH CsJ-CdCdH 300-1500 9.05E+02 2.41 0 17.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +909 Cds-CdCs_Cds-CbH CsJ-CdCdCs 300-1500 3.09E+02 2.41 0 17.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +910 Cds-CdCs_Cds-CbH CsJ-CbHH 300-1500 1.20E+03 2.41 0 10.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +911 Cds-CdCs_Cds-CbH CsJ-CbCsH 300-1500 2.94E+02 2.41 0 10.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +912 Cds-CdCs_Cds-CbH CsJ-CbCsCs 300-1500 4.70E+01 2.41 0 9.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +913 Cds-CdCs_Cds-CbH CsJ-CtHH 300-1500 1.10E+03 2.41 0 10.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +914 Cds-CdCs_Cds-CbH CsJ-CtCsH 300-1500 2.49E+02 2.41 0 10.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +915 Cds-CdCs_Cds-CbH CsJ-CtCsCs 300-1500 6.35E+01 2.41 0 9.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +916 Cds-CdCs_Cds-CbH CdsJ-H 300-1500 1.67E+03 2.41 0 2.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +917 Cds-CdCs_Cds-CbH CdsJ-Cs 300-1500 8.86E+02 2.41 0 2.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +918 Cds-CdCs_Cds-CbH CbJ 300-1500 2.64E+03 2.41 0 0.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +919 Cds-CdCs_Cds-CbCs CsJ-HHH 300-1500 5.18E+03 2.41 0 6.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +920 Cds-CdCs_Cds-CbCs CsJ-CsHH 300-1500 5.26E+02 2.41 0 6.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +921 Cds-CdCs_Cds-CbCs CsJ-CsCsH 300-1500 4.22E+02 2.41 0 4.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +922 Cds-CdCs_Cds-CbCs CsJ-CsCsCs 300-1500 3.13E+02 2.41 0 3.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +923 Cds-CdCs_Cds-CbCs CsJ-CdHH 300-1500 5.47E+03 2.41 0 12.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +924 Cds-CdCs_Cds-CbCs CsJ-CdCsH 300-1500 9.52E+02 2.41 0 12.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +925 Cds-CdCs_Cds-CbCs CsJ-CdCsCs 300-1500 1.23E+02 2.41 0 11.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +926 Cds-CdCs_Cds-CbCs CsJ-CdCdH 300-1500 1.92E+03 2.41 0 17.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +927 Cds-CdCs_Cds-CbCs CsJ-CdCdCs 300-1500 6.55E+02 2.41 0 17.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +928 Cds-CdCs_Cds-CbCs CsJ-CbHH 300-1500 2.53E+03 2.41 0 10.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +929 Cds-CdCs_Cds-CbCs CsJ-CbCsH 300-1500 6.23E+02 2.41 0 9.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +930 Cds-CdCs_Cds-CbCs CsJ-CbCsCs 300-1500 9.97E+01 2.41 0 9.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +931 Cds-CdCs_Cds-CbCs CsJ-CtHH 300-1500 2.34E+03 2.41 0 10.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +932 Cds-CdCs_Cds-CbCs CsJ-CtCsH 300-1500 5.28E+02 2.41 0 9.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +933 Cds-CdCs_Cds-CbCs CsJ-CtCsCs 300-1500 1.35E+02 2.41 0 9.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +934 Cds-CdCs_Cds-CbCs CdsJ-H 300-1500 3.54E+03 2.41 0 2.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +935 Cds-CdCs_Cds-CbCs CdsJ-Cs 300-1500 1.88E+03 2.41 0 2.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +936 Cds-CdCs_Cds-CbCs CbJ 300-1500 5.60E+03 2.41 0 0.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +937 Cds-CdCs_Cds-CtH CsJ-HHH 300-1500 9.70E+03 2.41 0 4.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +938 Cds-CdCs_Cds-CtH CsJ-CsHH 300-1500 9.85E+02 2.41 0 4.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +939 Cds-CdCs_Cds-CtH CsJ-CsCsH 300-1500 7.90E+02 2.41 0 3.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +940 Cds-CdCs_Cds-CtH CsJ-CsCsCs 300-1500 5.85E+02 2.41 0 1.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +941 Cds-CdCs_Cds-CtH CsJ-CdHH 300-1500 1.02E+04 2.41 0 11.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +942 Cds-CdCs_Cds-CtH CsJ-CdCsH 300-1500 1.78E+03 2.41 0 10.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +943 Cds-CdCs_Cds-CtH CsJ-CdCsCs 300-1500 2.31E+02 2.41 0 9.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +944 Cds-CdCs_Cds-CtH CsJ-CdCdH 300-1500 3.59E+03 2.41 0 15.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +945 Cds-CdCs_Cds-CtH CsJ-CdCdCs 300-1500 1.23E+03 2.41 0 15.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +946 Cds-CdCs_Cds-CtH CsJ-CbHH 300-1500 4.75E+03 2.41 0 8.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +947 Cds-CdCs_Cds-CtH CsJ-CbCsH 300-1500 1.17E+03 2.41 0 8.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +948 Cds-CdCs_Cds-CtH CsJ-CbCsCs 300-1500 1.87E+02 2.41 0 7.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +949 Cds-CdCs_Cds-CtH CsJ-CtHH 300-1500 4.39E+03 2.41 0 8.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +950 Cds-CdCs_Cds-CtH CsJ-CtCsH 300-1500 9.89E+02 2.41 0 8.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +951 Cds-CdCs_Cds-CtH CsJ-CtCsCs 300-1500 2.52E+02 2.41 0 7.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +952 Cds-CdCs_Cds-CtH CdsJ-H 300-1500 6.64E+03 2.41 0 1.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +953 Cds-CdCs_Cds-CtH CdsJ-Cs 300-1500 3.52E+03 2.41 0 0.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +954 Cds-CdCs_Cds-CtH CbJ 300-1500 1.05E+04 2.41 0 -1.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +955 Cds-CdCs_Cds-CtCs CsJ-HHH 300-1500 9.93E+03 2.41 0 4.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +956 Cds-CdCs_Cds-CtCs CsJ-CsHH 300-1500 1.01E+03 2.41 0 4.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +957 Cds-CdCs_Cds-CtCs CsJ-CsCsH 300-1500 8.09E+02 2.41 0 3.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +958 Cds-CdCs_Cds-CtCs CsJ-CsCsCs 300-1500 5.99E+02 2.41 0 1.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +959 Cds-CdCs_Cds-CtCs CsJ-CdHH 300-1500 1.05E+04 2.41 0 11.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +960 Cds-CdCs_Cds-CtCs CsJ-CdCsH 300-1500 1.82E+03 2.41 0 10.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +961 Cds-CdCs_Cds-CtCs CsJ-CdCsCs 300-1500 2.36E+02 2.41 0 9.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +962 Cds-CdCs_Cds-CtCs CsJ-CdCdH 300-1500 3.68E+03 2.41 0 15.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +963 Cds-CdCs_Cds-CtCs CsJ-CdCdCs 300-1500 1.26E+03 2.41 0 15.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +964 Cds-CdCs_Cds-CtCs CsJ-CbHH 300-1500 4.86E+03 2.41 0 8.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +965 Cds-CdCs_Cds-CtCs CsJ-CbCsH 300-1500 1.19E+03 2.41 0 8.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +966 Cds-CdCs_Cds-CtCs CsJ-CbCsCs 300-1500 1.91E+02 2.41 0 7.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +967 Cds-CdCs_Cds-CtCs CsJ-CtHH 300-1500 4.49E+03 2.41 0 8.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +968 Cds-CdCs_Cds-CtCs CsJ-CtCsH 300-1500 1.01E+03 2.41 0 8.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +969 Cds-CdCs_Cds-CtCs CsJ-CtCsCs 300-1500 2.58E+02 2.41 0 7.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +970 Cds-CdCs_Cds-CtCs CdsJ-H 300-1500 6.79E+03 2.41 0 0.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +971 Cds-CdCs_Cds-CtCs CdsJ-Cs 300-1500 3.60E+03 2.41 0 0.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +972 Cds-CdCs_Cds-CtCs CbJ 300-1500 1.07E+04 2.41 0 -1.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +973 Cds-CdCs_Ca CsJ-HHH 300-1500 7.16E+03 2.41 0 8.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +974 Cds-CdCs_Ca CsJ-CsHH 300-1500 7.28E+02 2.41 0 8.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +975 Cds-CdCs_Ca CsJ-CsCsH 300-1500 5.84E+02 2.41 0 6.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +976 Cds-CdCs_Ca CsJ-CsCsCs 300-1500 4.32E+02 2.41 0 5.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +977 Cds-CdCs_Ca CsJ-CdHH 300-1500 7.56E+03 2.41 0 14.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +978 Cds-CdCs_Ca CsJ-CdCsH 300-1500 1.32E+03 2.41 0 14.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +979 Cds-CdCs_Ca CsJ-CdCsCs 300-1500 1.70E+02 2.41 0 13.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +980 Cds-CdCs_Ca CsJ-CdCdH 300-1500 2.66E+03 2.41 0 19.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +981 Cds-CdCs_Ca CsJ-CdCdCs 300-1500 9.07E+02 2.41 0 19.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +982 Cds-CdCs_Ca CsJ-CbHH 300-1500 3.51E+03 2.41 0 12.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +983 Cds-CdCs_Ca CsJ-CbCsH 300-1500 8.62E+02 2.41 0 11.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +984 Cds-CdCs_Ca CsJ-CbCsCs 300-1500 1.38E+02 2.41 0 11.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +985 Cds-CdCs_Ca CsJ-CtHH 300-1500 3.24E+03 2.41 0 12.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +986 Cds-CdCs_Ca CsJ-CtCsH 300-1500 7.31E+02 2.41 0 11.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +987 Cds-CdCs_Ca CsJ-CtCsCs 300-1500 1.86E+02 2.41 0 11.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +988 Cds-CdCs_Ca CdsJ-H 300-1500 4.90E+03 2.41 0 4.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +989 Cds-CdCs_Ca CdsJ-Cs 300-1500 2.60E+03 2.41 0 4.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +990 Cds-CdCs_Ca CbJ 300-1500 7.74E+03 2.41 0 2.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +991 Cds-CdCd_Cds-HH CsJ-HHH 300-1500 1.40E+04 2.41 0 8.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +992 Cds-CdCd_Cds-HH CsJ-CsHH 300-1500 1.43E+03 2.41 0 7.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +993 Cds-CdCd_Cds-HH CsJ-CsCsH 300-1500 1.14E+03 2.41 0 6.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +994 Cds-CdCd_Cds-HH CsJ-CsCsCs 300-1500 8.47E+02 2.41 0 5.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +995 Cds-CdCd_Cds-HH CsJ-CdHH 300-1500 1.48E+04 2.41 0 14.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +996 Cds-CdCd_Cds-HH CsJ-CdCsH 300-1500 2.58E+03 2.41 0 14.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +997 Cds-CdCd_Cds-HH CsJ-CdCsCs 300-1500 3.34E+02 2.41 0 13.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +998 Cds-CdCd_Cds-HH CsJ-CdCdH 300-1500 5.20E+03 2.41 0 19.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +999 Cds-CdCd_Cds-HH CsJ-CdCdCs 300-1500 1.78E+03 2.41 0 18.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1000 Cds-CdCd_Cds-HH CsJ-CbHH 300-1500 6.87E+03 2.41 0 12.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1001 Cds-CdCd_Cds-HH CsJ-CbCsH 300-1500 1.69E+03 2.41 0 11.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1002 Cds-CdCd_Cds-HH CsJ-CbCsCs 300-1500 2.70E+02 2.41 0 10.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1003 Cds-CdCd_Cds-HH CsJ-CtHH 300-1500 6.35E+03 2.41 0 11.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1004 Cds-CdCd_Cds-HH CsJ-CtCsH 300-1500 1.43E+03 2.41 0 11.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1005 Cds-CdCd_Cds-HH CsJ-CtCsCs 300-1500 3.65E+02 2.41 0 10.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1006 Cds-CdCd_Cds-HH CdsJ-H 300-1500 9.61E+03 2.41 0 4.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1007 Cds-CdCd_Cds-HH CdsJ-Cs 300-1500 5.09E+03 2.41 0 4.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1008 Cds-CdCd_Cds-HH CbJ 300-1500 1.52E+04 2.41 0 1.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1009 Cds-CdCd_Cds-CsH CsJ-HHH 300-1500 1.41E+04 2.41 0 7.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1010 Cds-CdCd_Cds-CsH CsJ-CsHH 300-1500 1.43E+03 2.41 0 7.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1011 Cds-CdCd_Cds-CsH CsJ-CsCsH 300-1500 1.15E+03 2.41 0 6.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1012 Cds-CdCd_Cds-CsH CsJ-CsCsCs 300-1500 8.51E+02 2.41 0 4.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1013 Cds-CdCd_Cds-CsH CsJ-CdHH 300-1500 1.49E+04 2.41 0 14.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1014 Cds-CdCd_Cds-CsH CsJ-CdCsH 300-1500 2.59E+03 2.41 0 13.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1015 Cds-CdCd_Cds-CsH CsJ-CdCsCs 300-1500 3.35E+02 2.41 0 12.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1016 Cds-CdCd_Cds-CsH CsJ-CdCdH 300-1500 5.23E+03 2.41 0 18.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1017 Cds-CdCd_Cds-CsH CsJ-CdCdCs 300-1500 1.78E+03 2.41 0 18.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1018 Cds-CdCd_Cds-CsH CsJ-CbHH 300-1500 6.90E+03 2.41 0 11.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1019 Cds-CdCd_Cds-CsH CsJ-CbCsH 300-1500 1.70E+03 2.41 0 11.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1020 Cds-CdCd_Cds-CsH CsJ-CbCsCs 300-1500 2.71E+02 2.41 0 10.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1021 Cds-CdCd_Cds-CsH CsJ-CtHH 300-1500 6.38E+03 2.41 0 11.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1022 Cds-CdCd_Cds-CsH CsJ-CtCsH 300-1500 1.44E+03 2.41 0 11.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1023 Cds-CdCd_Cds-CsH CsJ-CtCsCs 300-1500 3.67E+02 2.41 0 10.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1024 Cds-CdCd_Cds-CsH CdsJ-H 300-1500 9.65E+03 2.41 0 4.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1025 Cds-CdCd_Cds-CsH CdsJ-Cs 300-1500 5.11E+03 2.41 0 3.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1026 Cds-CdCd_Cds-CsH CbJ 300-1500 1.52E+04 2.41 0 1.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1027 Cds-CdCd_Cds-CsCs CsJ-HHH 300-1500 1.77E+04 2.41 0 7.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1028 Cds-CdCd_Cds-CsCs CsJ-CsHH 300-1500 1.80E+03 2.41 0 6.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1029 Cds-CdCd_Cds-CsCs CsJ-CsCsH 300-1500 1.45E+03 2.41 0 5.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1030 Cds-CdCd_Cds-CsCs CsJ-CsCsCs 300-1500 1.07E+03 2.41 0 4.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1031 Cds-CdCd_Cds-CsCs CsJ-CdHH 300-1500 1.87E+04 2.41 0 13.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1032 Cds-CdCd_Cds-CsCs CsJ-CdCsH 300-1500 3.26E+03 2.41 0 13.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1033 Cds-CdCd_Cds-CsCs CsJ-CdCsCs 300-1500 4.22E+02 2.41 0 12.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1034 Cds-CdCd_Cds-CsCs CsJ-CdCdH 300-1500 6.57E+03 2.41 0 18.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1035 Cds-CdCd_Cds-CsCs CsJ-CdCdCs 300-1500 2.24E+03 2.41 0 18.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1036 Cds-CdCd_Cds-CsCs CsJ-CbHH 300-1500 8.68E+03 2.41 0 11.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1037 Cds-CdCd_Cds-CsCs CsJ-CbCsH 300-1500 2.13E+03 2.41 0 10.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1038 Cds-CdCd_Cds-CsCs CsJ-CbCsCs 300-1500 3.42E+02 2.41 0 10.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1039 Cds-CdCd_Cds-CsCs CsJ-CtHH 300-1500 8.02E+03 2.41 0 11.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1040 Cds-CdCd_Cds-CsCs CsJ-CtCsH 300-1500 1.81E+03 2.41 0 10.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1041 Cds-CdCd_Cds-CsCs CsJ-CtCsCs 300-1500 4.62E+02 2.41 0 10.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1042 Cds-CdCd_Cds-CsCs CdsJ-H 300-1500 1.21E+04 2.41 0 3.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1043 Cds-CdCd_Cds-CsCs CdsJ-Cs 300-1500 6.43E+03 2.41 0 3.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1044 Cds-CdCd_Cds-CsCs CbJ 300-1500 1.92E+04 2.41 0 1.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1045 Cds-CdCd_Cds-CdH CsJ-HHH 300-1500 1.58E+04 2.41 0 5.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1046 Cds-CdCd_Cds-CdH CsJ-CsHH 300-1500 1.61E+03 2.41 0 4.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1047 Cds-CdCd_Cds-CdH CsJ-CsCsH 300-1500 1.29E+03 2.41 0 3.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1048 Cds-CdCd_Cds-CdH CsJ-CsCsCs 300-1500 9.55E+02 2.41 0 1.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1049 Cds-CdCd_Cds-CdH CsJ-CdHH 300-1500 1.67E+04 2.41 0 11.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1050 Cds-CdCd_Cds-CdH CsJ-CdCsH 300-1500 2.91E+03 2.41 0 11.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1051 Cds-CdCd_Cds-CdH CsJ-CdCsCs 300-1500 3.76E+02 2.41 0 10.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1052 Cds-CdCd_Cds-CdH CsJ-CdCdH 300-1500 5.87E+03 2.41 0 15.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1053 Cds-CdCd_Cds-CdH CsJ-CdCdCs 300-1500 2.00E+03 2.41 0 15.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1054 Cds-CdCd_Cds-CdH CsJ-CbHH 300-1500 7.75E+03 2.41 0 9.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1055 Cds-CdCd_Cds-CdH CsJ-CbCsH 300-1500 1.91E+03 2.41 0 8.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1056 Cds-CdCd_Cds-CdH CsJ-CbCsCs 300-1500 3.05E+02 2.41 0 7.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1057 Cds-CdCd_Cds-CdH CsJ-CtHH 300-1500 7.16E+03 2.41 0 8.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1058 Cds-CdCd_Cds-CdH CsJ-CtCsH 300-1500 1.61E+03 2.41 0 8.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1059 Cds-CdCd_Cds-CdH CsJ-CtCsCs 300-1500 4.12E+02 2.41 0 7.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1060 Cds-CdCd_Cds-CdH CdsJ-H 300-1500 1.08E+04 2.41 0 1.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1061 Cds-CdCd_Cds-CdH CdsJ-Cs 300-1500 5.74E+03 2.41 0 1.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1062 Cds-CdCd_Cds-CdH CbJ 300-1500 1.71E+04 2.41 0 -1.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1063 Cds-CdCd_Cds-CdCs CsJ-HHH 300-1500 1.80E+04 2.41 0 4.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1064 Cds-CdCd_Cds-CdCs CsJ-CsHH 300-1500 1.82E+03 2.41 0 4.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1065 Cds-CdCd_Cds-CdCs CsJ-CsCsH 300-1500 1.46E+03 2.41 0 2.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1066 Cds-CdCd_Cds-CdCs CsJ-CsCsCs 300-1500 1.08E+03 2.41 0 1.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1067 Cds-CdCd_Cds-CdCs CsJ-CdHH 300-1500 1.90E+04 2.41 0 10.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1068 Cds-CdCd_Cds-CdCs CsJ-CdCsH 300-1500 3.30E+03 2.41 0 10.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1069 Cds-CdCd_Cds-CdCs CsJ-CdCsCs 300-1500 4.27E+02 2.41 0 9.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1070 Cds-CdCd_Cds-CdCs CsJ-CdCdH 300-1500 6.66E+03 2.41 0 15.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1071 Cds-CdCd_Cds-CdCs CsJ-CdCdCs 300-1500 2.27E+03 2.41 0 15.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1072 Cds-CdCd_Cds-CdCs CsJ-CbHH 300-1500 8.79E+03 2.41 0 8.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1073 Cds-CdCd_Cds-CdCs CsJ-CbCsH 300-1500 2.16E+03 2.41 0 7.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1074 Cds-CdCd_Cds-CdCs CsJ-CbCsCs 300-1500 3.46E+02 2.41 0 7.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1075 Cds-CdCd_Cds-CdCs CsJ-CtHH 300-1500 8.13E+03 2.41 0 8.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1076 Cds-CdCd_Cds-CdCs CsJ-CtCsH 300-1500 1.83E+03 2.41 0 7.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1077 Cds-CdCd_Cds-CdCs CsJ-CtCsCs 300-1500 4.67E+02 2.41 0 7.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1078 Cds-CdCd_Cds-CdCs CdsJ-H 300-1500 1.23E+04 2.41 0 0.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1079 Cds-CdCd_Cds-CdCs CdsJ-Cs 300-1500 6.52E+03 2.41 0 0.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1080 Cds-CdCd_Cds-CdCs CbJ 300-1500 1.94E+04 2.41 0 -1.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1081 Cds-CdCd_Cds-CdCd CsJ-HHH 300-1500 5.48E+04 2.41 0 3.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1082 Cds-CdCd_Cds-CdCd CsJ-CsHH 300-1500 5.56E+03 2.41 0 3.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1083 Cds-CdCd_Cds-CdCd CsJ-CsCsH 300-1500 4.46E+03 2.41 0 1.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1084 Cds-CdCd_Cds-CdCd CsJ-CsCsCs 300-1500 3.30E+03 2.41 0 0.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1085 Cds-CdCd_Cds-CdCd CsJ-CdHH 300-1500 5.78E+04 2.41 0 10.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1086 Cds-CdCd_Cds-CdCd CsJ-CdCsH 300-1500 1.01E+04 2.41 0 9.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1087 Cds-CdCd_Cds-CdCd CsJ-CdCsCs 300-1500 1.30E+03 2.41 0 8.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1088 Cds-CdCd_Cds-CdCd CsJ-CdCdH 300-1500 2.03E+04 2.41 0 14.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1089 Cds-CdCd_Cds-CdCd CsJ-CdCdCs 300-1500 6.93E+03 2.41 0 14.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1090 Cds-CdCd_Cds-CdCd CsJ-CbHH 300-1500 2.68E+04 2.41 0 7.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1091 Cds-CdCd_Cds-CdCd CsJ-CbCsH 300-1500 6.59E+03 2.41 0 7.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1092 Cds-CdCd_Cds-CdCd CsJ-CbCsCs 300-1500 1.05E+03 2.41 0 6.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1093 Cds-CdCd_Cds-CdCd CsJ-CtHH 300-1500 2.48E+04 2.41 0 7.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1094 Cds-CdCd_Cds-CdCd CsJ-CtCsH 300-1500 5.58E+03 2.41 0 7.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1095 Cds-CdCd_Cds-CdCd CsJ-CtCsCs 300-1500 1.42E+03 2.41 0 6.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1096 Cds-CdCd_Cds-CdCd CdsJ-H 300-1500 3.75E+04 2.41 0 -0.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1097 Cds-CdCd_Cds-CdCd CdsJ-Cs 300-1500 1.99E+04 2.41 0 -0.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1098 Cds-CdCd_Cds-CdCd CbJ 300-1500 5.92E+04 2.41 0 -2.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1099 Cds-CdCd_Cds-CbH CsJ-HHH 300-1500 5.17E+03 2.41 0 6.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1100 Cds-CdCd_Cds-CbH CsJ-CsHH 300-1500 5.25E+02 2.41 0 6.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1101 Cds-CdCd_Cds-CbH CsJ-CsCsH 300-1500 4.21E+02 2.41 0 5.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1102 Cds-CdCd_Cds-CbH CsJ-CsCsCs 300-1500 3.12E+02 2.41 0 3.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1103 Cds-CdCd_Cds-CbH CsJ-CdHH 300-1500 5.45E+03 2.41 0 13.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1104 Cds-CdCd_Cds-CbH CsJ-CdCsH 300-1500 9.50E+02 2.41 0 12.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1105 Cds-CdCd_Cds-CbH CsJ-CdCsCs 300-1500 1.23E+02 2.41 0 11.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1106 Cds-CdCd_Cds-CbH CsJ-CdCdH 300-1500 1.92E+03 2.41 0 17.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1107 Cds-CdCd_Cds-CbH CsJ-CdCdCs 300-1500 6.54E+02 2.41 0 17.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1108 Cds-CdCd_Cds-CbH CsJ-CbHH 300-1500 2.53E+03 2.41 0 10.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1109 Cds-CdCd_Cds-CbH CsJ-CbCsH 300-1500 6.22E+02 2.41 0 10.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1110 Cds-CdCd_Cds-CbH CsJ-CbCsCs 300-1500 9.95E+01 2.41 0 9.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1111 Cds-CdCd_Cds-CbH CsJ-CtHH 300-1500 2.34E+03 2.41 0 10.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1112 Cds-CdCd_Cds-CbH CsJ-CtCsH 300-1500 5.27E+02 2.41 0 10.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1113 Cds-CdCd_Cds-CbH CsJ-CtCsCs 300-1500 1.34E+02 2.41 0 9.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1114 Cds-CdCd_Cds-CbH CdsJ-H 300-1500 3.54E+03 2.41 0 3.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1115 Cds-CdCd_Cds-CbH CdsJ-Cs 300-1500 1.87E+03 2.41 0 2.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1116 Cds-CdCd_Cds-CbH CbJ 300-1500 5.59E+03 2.41 0 0.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1117 Cds-CdCd_Cds-CbCs CsJ-HHH 300-1500 1.10E+04 2.41 0 6.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1118 Cds-CdCd_Cds-CbCs CsJ-CsHH 300-1500 1.11E+03 2.41 0 6.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1119 Cds-CdCd_Cds-CbCs CsJ-CsCsH 300-1500 8.93E+02 2.41 0 4.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1120 Cds-CdCd_Cds-CbCs CsJ-CsCsCs 300-1500 6.61E+02 2.41 0 3.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1121 Cds-CdCd_Cds-CbCs CsJ-CdHH 300-1500 1.16E+04 2.41 0 12.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1122 Cds-CdCd_Cds-CbCs CsJ-CdCsH 300-1500 2.01E+03 2.41 0 12.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1123 Cds-CdCd_Cds-CbCs CsJ-CdCsCs 300-1500 2.61E+02 2.41 0 11.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1124 Cds-CdCd_Cds-CbCs CsJ-CdCdH 300-1500 4.06E+03 2.41 0 17.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1125 Cds-CdCd_Cds-CbCs CsJ-CdCdCs 300-1500 1.39E+03 2.41 0 17.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1126 Cds-CdCd_Cds-CbCs CsJ-CbHH 300-1500 5.36E+03 2.41 0 10.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1127 Cds-CdCd_Cds-CbCs CsJ-CbCsH 300-1500 1.32E+03 2.41 0 9.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1128 Cds-CdCd_Cds-CbCs CsJ-CbCsCs 300-1500 2.11E+02 2.41 0 9.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1129 Cds-CdCd_Cds-CbCs CsJ-CtHH 300-1500 4.96E+03 2.41 0 10.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1130 Cds-CdCd_Cds-CbCs CsJ-CtCsH 300-1500 1.12E+03 2.41 0 9.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1131 Cds-CdCd_Cds-CbCs CsJ-CtCsCs 300-1500 2.85E+02 2.41 0 9.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1132 Cds-CdCd_Cds-CbCs CdsJ-H 300-1500 7.50E+03 2.41 0 2.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1133 Cds-CdCd_Cds-CbCs CdsJ-Cs 300-1500 3.98E+03 2.41 0 2.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1134 Cds-CdCd_Cds-CbCs CbJ 300-1500 1.18E+04 2.41 0 0.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1135 Cds-CdCd_Cds-CtH CsJ-HHH 300-1500 2.05E+04 2.41 0 4.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1136 Cds-CdCd_Cds-CtH CsJ-CsHH 300-1500 2.08E+03 2.41 0 4.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1137 Cds-CdCd_Cds-CtH CsJ-CsCsH 300-1500 1.67E+03 2.41 0 3.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1138 Cds-CdCd_Cds-CtH CsJ-CsCsCs 300-1500 1.24E+03 2.41 0 1.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1139 Cds-CdCd_Cds-CtH CsJ-CdHH 300-1500 2.17E+04 2.41 0 11.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1140 Cds-CdCd_Cds-CtH CsJ-CdCsH 300-1500 3.77E+03 2.41 0 10.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1141 Cds-CdCd_Cds-CtH CsJ-CdCsCs 300-1500 4.88E+02 2.41 0 10.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1142 Cds-CdCd_Cds-CtH CsJ-CdCdH 300-1500 7.61E+03 2.41 0 15.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1143 Cds-CdCd_Cds-CtH CsJ-CdCdCs 300-1500 2.60E+03 2.41 0 15.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1144 Cds-CdCd_Cds-CtH CsJ-CbHH 300-1500 1.00E+04 2.41 0 8.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1145 Cds-CdCd_Cds-CtH CsJ-CbCsH 300-1500 2.47E+03 2.41 0 8.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1146 Cds-CdCd_Cds-CtH CsJ-CbCsCs 300-1500 3.95E+02 2.41 0 7.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1147 Cds-CdCd_Cds-CtH CsJ-CtHH 300-1500 9.28E+03 2.41 0 8.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1148 Cds-CdCd_Cds-CtH CsJ-CtCsH 300-1500 2.09E+03 2.41 0 8.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1149 Cds-CdCd_Cds-CtH CsJ-CtCsCs 300-1500 5.34E+02 2.41 0 7.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1150 Cds-CdCd_Cds-CtH CdsJ-H 300-1500 1.40E+04 2.41 0 1.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1151 Cds-CdCd_Cds-CtH CdsJ-Cs 300-1500 7.44E+03 2.41 0 0.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1152 Cds-CdCd_Cds-CtH CbJ 300-1500 2.22E+04 2.41 0 -1.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1153 Cds-CdCd_Cds-CtCs CsJ-HHH 300-1500 2.10E+04 2.41 0 4.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1154 Cds-CdCd_Cds-CtCs CsJ-CsHH 300-1500 2.13E+03 2.41 0 4.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1155 Cds-CdCd_Cds-CtCs CsJ-CsCsH 300-1500 1.71E+03 2.41 0 3.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1156 Cds-CdCd_Cds-CtCs CsJ-CsCsCs 300-1500 1.27E+03 2.41 0 1.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1157 Cds-CdCd_Cds-CtCs CsJ-CdHH 300-1500 2.22E+04 2.41 0 11.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1158 Cds-CdCd_Cds-CtCs CsJ-CdCsH 300-1500 3.86E+03 2.41 0 10.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1159 Cds-CdCd_Cds-CtCs CsJ-CdCsCs 300-1500 4.99E+02 2.41 0 9.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1160 Cds-CdCd_Cds-CtCs CsJ-CdCdH 300-1500 7.79E+03 2.41 0 15.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1161 Cds-CdCd_Cds-CtCs CsJ-CdCdCs 300-1500 2.66E+03 2.41 0 15.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1162 Cds-CdCd_Cds-CtCs CsJ-CbHH 300-1500 1.03E+04 2.41 0 8.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1163 Cds-CdCd_Cds-CtCs CsJ-CbCsH 300-1500 2.53E+03 2.41 0 8.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1164 Cds-CdCd_Cds-CtCs CsJ-CbCsCs 300-1500 4.05E+02 2.41 0 7.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1165 Cds-CdCd_Cds-CtCs CsJ-CtHH 300-1500 9.50E+03 2.41 0 8.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1166 Cds-CdCd_Cds-CtCs CsJ-CtCsH 300-1500 2.14E+03 2.41 0 8.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1167 Cds-CdCd_Cds-CtCs CsJ-CtCsCs 300-1500 5.47E+02 2.41 0 7.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1168 Cds-CdCd_Cds-CtCs CdsJ-H 300-1500 1.44E+04 2.41 0 1.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1169 Cds-CdCd_Cds-CtCs CdsJ-Cs 300-1500 7.62E+03 2.41 0 0.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1170 Cds-CdCd_Cds-CtCs CbJ 300-1500 2.27E+04 2.41 0 -1.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1171 Cds-CdCd_Ca CsJ-HHH 300-1500 1.52E+04 2.41 0 8.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1172 Cds-CdCd_Ca CsJ-CsHH 300-1500 1.54E+03 2.41 0 8.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1173 Cds-CdCd_Ca CsJ-CsCsH 300-1500 1.24E+03 2.41 0 6.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1174 Cds-CdCd_Ca CsJ-CsCsCs 300-1500 9.15E+02 2.41 0 5.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1175 Cds-CdCd_Ca CsJ-CdHH 300-1500 1.60E+04 2.41 0 15.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1176 Cds-CdCd_Ca CsJ-CdCsH 300-1500 2.79E+03 2.41 0 14.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1177 Cds-CdCd_Ca CsJ-CdCsCs 300-1500 3.60E+02 2.41 0 13.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1178 Cds-CdCd_Ca CsJ-CdCdH 300-1500 5.62E+03 2.41 0 19.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1179 Cds-CdCd_Ca CsJ-CdCdCs 300-1500 1.92E+03 2.41 0 19.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1180 Cds-CdCd_Ca CsJ-CbHH 300-1500 7.42E+03 2.41 0 12.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1181 Cds-CdCd_Ca CsJ-CbCsH 300-1500 1.82E+03 2.41 0 12.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1182 Cds-CdCd_Ca CsJ-CbCsCs 300-1500 2.92E+02 2.41 0 11.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1183 Cds-CdCd_Ca CsJ-CtHH 300-1500 6.86E+03 2.41 0 12.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1184 Cds-CdCd_Ca CsJ-CtCsH 300-1500 1.55E+03 2.41 0 12.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1185 Cds-CdCd_Ca CsJ-CtCsCs 300-1500 3.94E+02 2.41 0 11.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1186 Cds-CdCd_Ca CdsJ-H 300-1500 1.04E+04 2.41 0 4.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1187 Cds-CdCd_Ca CdsJ-Cs 300-1500 5.50E+03 2.41 0 4.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1188 Cds-CdCd_Ca CbJ 300-1500 1.64E+04 2.41 0 2.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1189 Cds-CbH_Cds-HH CsJ-HHH 300-1500 3.75E+03 2.41 0 8.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1190 Cds-CbH_Cds-HH CsJ-CsHH 300-1500 3.80E+02 2.41 0 7.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1191 Cds-CbH_Cds-HH CsJ-CsCsH 300-1500 3.05E+02 2.41 0 6.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1192 Cds-CbH_Cds-HH CsJ-CsCsCs 300-1500 2.26E+02 2.41 0 5.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1193 Cds-CbH_Cds-HH CsJ-CdHH 300-1500 3.95E+03 2.41 0 14.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1194 Cds-CbH_Cds-HH CsJ-CdCsH 300-1500 6.88E+02 2.41 0 14.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1195 Cds-CbH_Cds-HH CsJ-CdCsCs 300-1500 8.90E+01 2.41 0 13.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1196 Cds-CbH_Cds-HH CsJ-CdCdH 300-1500 1.39E+03 2.41 0 19.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1197 Cds-CbH_Cds-HH CsJ-CdCdCs 300-1500 4.74E+02 2.41 0 19.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1198 Cds-CbH_Cds-HH CsJ-CbHH 300-1500 1.83E+03 2.41 0 12.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1199 Cds-CbH_Cds-HH CsJ-CbCsH 300-1500 4.51E+02 2.41 0 11.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1200 Cds-CbH_Cds-HH CsJ-CbCsCs 300-1500 7.21E+01 2.41 0 11.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1201 Cds-CbH_Cds-HH CsJ-CtHH 300-1500 1.69E+03 2.41 0 12.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1202 Cds-CbH_Cds-HH CsJ-CtCsH 300-1500 3.82E+02 2.41 0 11.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1203 Cds-CbH_Cds-HH CsJ-CtCsCs 300-1500 9.75E+01 2.41 0 11.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1204 Cds-CbH_Cds-HH CdsJ-H 300-1500 2.56E+03 2.41 0 4.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1205 Cds-CbH_Cds-HH CdsJ-Cs 300-1500 1.36E+03 2.41 0 4.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1206 Cds-CbH_Cds-HH CbJ 300-1500 4.05E+03 2.41 0 2.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1207 Cds-CbH_Cds-CsH CsJ-HHH 300-1500 3.76E+03 2.41 0 8.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1208 Cds-CbH_Cds-CsH CsJ-CsHH 300-1500 3.82E+02 2.41 0 7.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1209 Cds-CbH_Cds-CsH CsJ-CsCsH 300-1500 3.06E+02 2.41 0 6.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1210 Cds-CbH_Cds-CsH CsJ-CsCsCs 300-1500 2.27E+02 2.41 0 5.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1211 Cds-CbH_Cds-CsH CsJ-CdHH 300-1500 3.97E+03 2.41 0 14.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1212 Cds-CbH_Cds-CsH CsJ-CdCsH 300-1500 6.91E+02 2.41 0 14.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1213 Cds-CbH_Cds-CsH CsJ-CdCsCs 300-1500 8.94E+01 2.41 0 13.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1214 Cds-CbH_Cds-CsH CsJ-CdCdH 300-1500 1.39E+03 2.41 0 19.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1215 Cds-CbH_Cds-CsH CsJ-CdCdCs 300-1500 4.76E+02 2.41 0 18.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1216 Cds-CbH_Cds-CsH CsJ-CbHH 300-1500 1.84E+03 2.41 0 12.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1217 Cds-CbH_Cds-CsH CsJ-CbCsH 300-1500 4.53E+02 2.41 0 11.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1218 Cds-CbH_Cds-CsH CsJ-CbCsCs 300-1500 7.24E+01 2.41 0 10.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1219 Cds-CbH_Cds-CsH CsJ-CtHH 300-1500 1.70E+03 2.41 0 11.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1220 Cds-CbH_Cds-CsH CsJ-CtCsH 300-1500 3.84E+02 2.41 0 11.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1221 Cds-CbH_Cds-CsH CsJ-CtCsCs 300-1500 9.79E+01 2.41 0 10.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1222 Cds-CbH_Cds-CsH CdsJ-H 300-1500 2.57E+03 2.41 0 4.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1223 Cds-CbH_Cds-CsH CdsJ-Cs 300-1500 1.36E+03 2.41 0 4.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1224 Cds-CbH_Cds-CsH CbJ 300-1500 4.06E+03 2.41 0 2.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1225 Cds-CbH_Cds-CsCs CsJ-HHH 300-1500 4.73E+03 2.41 0 7.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1226 Cds-CbH_Cds-CsCs CsJ-CsHH 300-1500 4.81E+02 2.41 0 7.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1227 Cds-CbH_Cds-CsCs CsJ-CsCsH 300-1500 3.86E+02 2.41 0 6.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1228 Cds-CbH_Cds-CsCs CsJ-CsCsCs 300-1500 2.86E+02 2.41 0 4.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1229 Cds-CbH_Cds-CsCs CsJ-CdHH 300-1500 4.99E+03 2.41 0 14.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1230 Cds-CbH_Cds-CsCs CsJ-CdCsH 300-1500 8.70E+02 2.41 0 13.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1231 Cds-CbH_Cds-CsCs CsJ-CdCsCs 300-1500 1.12E+02 2.41 0 12.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1232 Cds-CbH_Cds-CsCs CsJ-CdCdH 300-1500 1.75E+03 2.41 0 18.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1233 Cds-CbH_Cds-CsCs CsJ-CdCdCs 300-1500 5.99E+02 2.41 0 18.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1234 Cds-CbH_Cds-CsCs CsJ-CbHH 300-1500 2.32E+03 2.41 0 11.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1235 Cds-CbH_Cds-CsCs CsJ-CbCsH 300-1500 5.70E+02 2.41 0 11.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1236 Cds-CbH_Cds-CsCs CsJ-CbCsCs 300-1500 9.11E+01 2.41 0 10.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1237 Cds-CbH_Cds-CsCs CsJ-CtHH 300-1500 2.14E+03 2.41 0 11.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1238 Cds-CbH_Cds-CsCs CsJ-CtCsH 300-1500 4.83E+02 2.41 0 11.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1239 Cds-CbH_Cds-CsCs CsJ-CtCsCs 300-1500 1.23E+02 2.41 0 10.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1240 Cds-CbH_Cds-CsCs CdsJ-H 300-1500 3.24E+03 2.41 0 4.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1241 Cds-CbH_Cds-CsCs CdsJ-Cs 300-1500 1.72E+03 2.41 0 3.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1242 Cds-CbH_Cds-CsCs CbJ 300-1500 5.11E+03 2.41 0 1.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1243 Cds-CbH_Cds-CdH CsJ-HHH 300-1500 4.22E+03 2.41 0 5.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1244 Cds-CbH_Cds-CdH CsJ-CsHH 300-1500 4.29E+02 2.41 0 4.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1245 Cds-CbH_Cds-CdH CsJ-CsCsH 300-1500 3.44E+02 2.41 0 3.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1246 Cds-CbH_Cds-CdH CsJ-CsCsCs 300-1500 2.55E+02 2.41 0 2.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1247 Cds-CbH_Cds-CdH CsJ-CdHH 300-1500 4.46E+03 2.41 0 11.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1248 Cds-CbH_Cds-CdH CsJ-CdCsH 300-1500 7.76E+02 2.41 0 11.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1249 Cds-CbH_Cds-CdH CsJ-CdCsCs 300-1500 1.00E+02 2.41 0 10.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1250 Cds-CbH_Cds-CdH CsJ-CdCdH 300-1500 1.57E+03 2.41 0 16.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1251 Cds-CbH_Cds-CdH CsJ-CdCdCs 300-1500 5.34E+02 2.41 0 16.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1252 Cds-CbH_Cds-CdH CsJ-CbHH 300-1500 2.07E+03 2.41 0 9.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1253 Cds-CbH_Cds-CdH CsJ-CbCsH 300-1500 5.08E+02 2.41 0 8.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1254 Cds-CbH_Cds-CdH CsJ-CbCsCs 300-1500 8.13E+01 2.41 0 8.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1255 Cds-CbH_Cds-CdH CsJ-CtHH 300-1500 1.91E+03 2.41 0 9.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1256 Cds-CbH_Cds-CdH CsJ-CtCsH 300-1500 4.31E+02 2.41 0 8.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1257 Cds-CbH_Cds-CdH CsJ-CtCsCs 300-1500 1.10E+02 2.41 0 8.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1258 Cds-CbH_Cds-CdH CdsJ-H 300-1500 2.89E+03 2.41 0 1.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1259 Cds-CbH_Cds-CdH CdsJ-Cs 300-1500 1.53E+03 2.41 0 1.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1260 Cds-CbH_Cds-CdH CbJ 300-1500 4.56E+03 2.41 0 -0.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1261 Cds-CbH_Cds-CdCs CsJ-HHH 300-1500 4.79E+03 2.41 0 5.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1262 Cds-CbH_Cds-CdCs CsJ-CsHH 300-1500 4.87E+02 2.41 0 4.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1263 Cds-CbH_Cds-CdCs CsJ-CsCsH 300-1500 3.91E+02 2.41 0 3.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1264 Cds-CbH_Cds-CdCs CsJ-CsCsCs 300-1500 2.89E+02 2.41 0 1.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1265 Cds-CbH_Cds-CdCs CsJ-CdHH 300-1500 5.06E+03 2.41 0 11.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1266 Cds-CbH_Cds-CdCs CsJ-CdCsH 300-1500 8.81E+02 2.41 0 11.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1267 Cds-CbH_Cds-CdCs CsJ-CdCsCs 300-1500 1.14E+02 2.41 0 10.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1268 Cds-CbH_Cds-CdCs CsJ-CdCdH 300-1500 1.78E+03 2.41 0 15.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1269 Cds-CbH_Cds-CdCs CsJ-CdCdCs 300-1500 6.06E+02 2.41 0 15.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1270 Cds-CbH_Cds-CdCs CsJ-CbHH 300-1500 2.35E+03 2.41 0 8.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1271 Cds-CbH_Cds-CdCs CsJ-CbCsH 300-1500 5.77E+02 2.41 0 8.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1272 Cds-CbH_Cds-CdCs CsJ-CbCsCs 300-1500 9.23E+01 2.41 0 7.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1273 Cds-CbH_Cds-CdCs CsJ-CtHH 300-1500 2.17E+03 2.41 0 8.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1274 Cds-CbH_Cds-CdCs CsJ-CtCsH 300-1500 4.89E+02 2.41 0 8.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1275 Cds-CbH_Cds-CdCs CsJ-CtCsCs 300-1500 1.25E+02 2.41 0 7.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1276 Cds-CbH_Cds-CdCs CdsJ-H 300-1500 3.28E+03 2.41 0 1.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1277 Cds-CbH_Cds-CdCs CdsJ-Cs 300-1500 1.74E+03 2.41 0 0.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1278 Cds-CbH_Cds-CdCs CbJ 300-1500 5.18E+03 2.41 0 -1.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1279 Cds-CbH_Cds-CdCd CsJ-HHH 300-1500 1.46E+04 2.41 0 4.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1280 Cds-CbH_Cds-CdCd CsJ-CsHH 300-1500 1.48E+03 2.41 0 3.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1281 Cds-CbH_Cds-CdCd CsJ-CsCsH 300-1500 1.19E+03 2.41 0 2.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1282 Cds-CbH_Cds-CdCd CsJ-CsCsCs 300-1500 8.81E+02 2.41 0 0.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1283 Cds-CbH_Cds-CdCd CsJ-CdHH 300-1500 1.54E+04 2.41 0 10.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1284 Cds-CbH_Cds-CdCd CsJ-CdCsH 300-1500 2.68E+03 2.41 0 10.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1285 Cds-CbH_Cds-CdCd CsJ-CdCsCs 300-1500 3.47E+02 2.41 0 9.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1286 Cds-CbH_Cds-CdCd CsJ-CdCdH 300-1500 5.41E+03 2.41 0 14.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1287 Cds-CbH_Cds-CdCd CsJ-CdCdCs 300-1500 1.85E+03 2.41 0 14.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1288 Cds-CbH_Cds-CdCd CsJ-CbHH 300-1500 7.15E+03 2.41 0 8.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1289 Cds-CbH_Cds-CdCd CsJ-CbCsH 300-1500 1.76E+03 2.41 0 7.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1290 Cds-CbH_Cds-CdCd CsJ-CbCsCs 300-1500 2.81E+02 2.41 0 6.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1291 Cds-CbH_Cds-CdCd CsJ-CtHH 300-1500 6.61E+03 2.41 0 7.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1292 Cds-CbH_Cds-CdCd CsJ-CtCsH 300-1500 1.49E+03 2.41 0 7.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1293 Cds-CbH_Cds-CdCd CsJ-CtCsCs 300-1500 3.80E+02 2.41 0 6.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1294 Cds-CbH_Cds-CdCd CdsJ-H 300-1500 9.99E+03 2.41 0 0.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1295 Cds-CbH_Cds-CdCd CdsJ-Cs 300-1500 5.30E+03 2.41 0 0.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1296 Cds-CbH_Cds-CdCd CbJ 300-1500 1.58E+04 2.41 0 -2.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1297 Cds-CbH_Cds-CbH CsJ-HHH 300-1500 1.38E+03 2.41 0 7.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1298 Cds-CbH_Cds-CbH CsJ-CsHH 300-1500 1.40E+02 2.41 0 6.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1299 Cds-CbH_Cds-CbH CsJ-CsCsH 300-1500 1.12E+02 2.41 0 5.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1300 Cds-CbH_Cds-CbH CsJ-CsCsCs 300-1500 8.32E+01 2.41 0 4.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1301 Cds-CbH_Cds-CbH CsJ-CdHH 300-1500 1.45E+03 2.41 0 13.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1302 Cds-CbH_Cds-CbH CsJ-CdCsH 300-1500 2.53E+02 2.41 0 13.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1303 Cds-CbH_Cds-CbH CsJ-CdCsCs 300-1500 3.28E+01 2.41 0 12.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1304 Cds-CbH_Cds-CbH CsJ-CdCdH 300-1500 5.11E+02 2.41 0 18.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1305 Cds-CbH_Cds-CbH CsJ-CdCdCs 300-1500 1.74E+02 2.41 0 17.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1306 Cds-CbH_Cds-CbH CsJ-CbHH 300-1500 6.75E+02 2.41 0 11.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1307 Cds-CbH_Cds-CbH CsJ-CbCsH 300-1500 1.66E+02 2.41 0 10.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1308 Cds-CbH_Cds-CbH CsJ-CbCsCs 300-1500 2.65E+01 2.41 0 9.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1309 Cds-CbH_Cds-CbH CsJ-CtHH 300-1500 6.24E+02 2.41 0 10.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1310 Cds-CbH_Cds-CbH CsJ-CtCsH 300-1500 1.41E+02 2.41 0 10.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1311 Cds-CbH_Cds-CbH CsJ-CtCsCs 300-1500 3.59E+01 2.41 0 9.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1312 Cds-CbH_Cds-CbH CdsJ-H 300-1500 9.43E+02 2.41 0 3.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1313 Cds-CbH_Cds-CbH CdsJ-Cs 300-1500 5.00E+02 2.41 0 3.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1314 Cds-CbH_Cds-CbH CbJ 300-1500 1.49E+03 2.41 0 0.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1315 Cds-CbH_Cds-CbCs CsJ-HHH 300-1500 2.92E+03 2.41 0 7.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1316 Cds-CbH_Cds-CbCs CsJ-CsHH 300-1500 2.97E+02 2.41 0 6.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1317 Cds-CbH_Cds-CbCs CsJ-CsCsH 300-1500 2.38E+02 2.41 0 5.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1318 Cds-CbH_Cds-CbCs CsJ-CsCsCs 300-1500 1.76E+02 2.41 0 3.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1319 Cds-CbH_Cds-CbCs CsJ-CdHH 300-1500 3.09E+03 2.41 0 13.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1320 Cds-CbH_Cds-CbCs CsJ-CdCsH 300-1500 5.37E+02 2.41 0 13.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1321 Cds-CbH_Cds-CbCs CsJ-CdCsCs 300-1500 6.95E+01 2.41 0 12.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1322 Cds-CbH_Cds-CbCs CsJ-CdCdH 300-1500 1.08E+03 2.41 0 17.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1323 Cds-CbH_Cds-CbCs CsJ-CdCdCs 300-1500 3.70E+02 2.41 0 17.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1324 Cds-CbH_Cds-CbCs CsJ-CbHH 300-1500 1.43E+03 2.41 0 10.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1325 Cds-CbH_Cds-CbCs CsJ-CbCsH 300-1500 3.52E+02 2.41 0 10.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1326 Cds-CbH_Cds-CbCs CsJ-CbCsCs 300-1500 5.63E+01 2.41 0 9.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1327 Cds-CbH_Cds-CbCs CsJ-CtHH 300-1500 1.32E+03 2.41 0 10.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1328 Cds-CbH_Cds-CbCs CsJ-CtCsH 300-1500 2.98E+02 2.41 0 10.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1329 Cds-CbH_Cds-CbCs CsJ-CtCsCs 300-1500 7.61E+01 2.41 0 9.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1330 Cds-CbH_Cds-CbCs CdsJ-H 300-1500 2.00E+03 2.41 0 3.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1331 Cds-CbH_Cds-CbCs CdsJ-Cs 300-1500 1.06E+03 2.41 0 2.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1332 Cds-CbH_Cds-CbCs CbJ 300-1500 3.16E+03 2.41 0 0.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1333 Cds-CbH_Cds-CtH CsJ-HHH 300-1500 5.47E+03 2.41 0 5.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1334 Cds-CbH_Cds-CtH CsJ-CsHH 300-1500 5.56E+02 2.41 0 4.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1335 Cds-CbH_Cds-CtH CsJ-CsCsH 300-1500 4.46E+02 2.41 0 3.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1336 Cds-CbH_Cds-CtH CsJ-CsCsCs 300-1500 3.30E+02 2.41 0 2.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1337 Cds-CbH_Cds-CtH CsJ-CdHH 300-1500 5.78E+03 2.41 0 11.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1338 Cds-CbH_Cds-CtH CsJ-CdCsH 300-1500 1.01E+03 2.41 0 11.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1339 Cds-CbH_Cds-CtH CsJ-CdCsCs 300-1500 1.30E+02 2.41 0 10.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1340 Cds-CbH_Cds-CtH CsJ-CdCdH 300-1500 2.03E+03 2.41 0 16.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1341 Cds-CbH_Cds-CtH CsJ-CdCdCs 300-1500 6.93E+02 2.41 0 15.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1342 Cds-CbH_Cds-CtH CsJ-CbHH 300-1500 2.68E+03 2.41 0 9.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1343 Cds-CbH_Cds-CtH CsJ-CbCsH 300-1500 6.59E+02 2.41 0 8.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1344 Cds-CbH_Cds-CtH CsJ-CbCsCs 300-1500 1.05E+02 2.41 0 8.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1345 Cds-CbH_Cds-CtH CsJ-CtHH 300-1500 2.48E+03 2.41 0 9.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1346 Cds-CbH_Cds-CtH CsJ-CtCsH 300-1500 5.58E+02 2.41 0 8.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1347 Cds-CbH_Cds-CtH CsJ-CtCsCs 300-1500 1.42E+02 2.41 0 7.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1348 Cds-CbH_Cds-CtH CdsJ-H 300-1500 3.75E+03 2.41 0 1.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1349 Cds-CbH_Cds-CtH CdsJ-Cs 300-1500 1.99E+03 2.41 0 1.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1350 Cds-CbH_Cds-CtH CbJ 300-1500 5.92E+03 2.41 0 -0.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1351 Cds-CbH_Cds-CtCs CsJ-HHH 300-1500 5.60E+03 2.41 0 5.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1352 Cds-CbH_Cds-CtCs CsJ-CsHH 300-1500 5.69E+02 2.41 0 4.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1353 Cds-CbH_Cds-CtCs CsJ-CsCsH 300-1500 4.57E+02 2.41 0 3.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1354 Cds-CbH_Cds-CtCs CsJ-CsCsCs 300-1500 3.38E+02 2.41 0 2.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1355 Cds-CbH_Cds-CtCs CsJ-CdHH 300-1500 5.91E+03 2.41 0 11.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1356 Cds-CbH_Cds-CtCs CsJ-CdCsH 300-1500 1.03E+03 2.41 0 11.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1357 Cds-CbH_Cds-CtCs CsJ-CdCsCs 300-1500 1.33E+02 2.41 0 10.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1358 Cds-CbH_Cds-CtCs CsJ-CdCdH 300-1500 2.08E+03 2.41 0 16.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1359 Cds-CbH_Cds-CtCs CsJ-CdCdCs 300-1500 7.09E+02 2.41 0 15.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1360 Cds-CbH_Cds-CtCs CsJ-CbHH 300-1500 2.74E+03 2.41 0 9.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1361 Cds-CbH_Cds-CtCs CsJ-CbCsH 300-1500 6.74E+02 2.41 0 8.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1362 Cds-CbH_Cds-CtCs CsJ-CbCsCs 300-1500 1.08E+02 2.41 0 7.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1363 Cds-CbH_Cds-CtCs CsJ-CtHH 300-1500 2.53E+03 2.41 0 8.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1364 Cds-CbH_Cds-CtCs CsJ-CtCsH 300-1500 5.72E+02 2.41 0 8.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1365 Cds-CbH_Cds-CtCs CsJ-CtCsCs 300-1500 1.46E+02 2.41 0 7.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1366 Cds-CbH_Cds-CtCs CdsJ-H 300-1500 3.83E+03 2.41 0 1.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1367 Cds-CbH_Cds-CtCs CdsJ-Cs 300-1500 2.03E+03 2.41 0 1.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1368 Cds-CbH_Cds-CtCs CbJ 300-1500 6.06E+03 2.41 0 -1.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1369 Cds-CbH_Ca CsJ-HHH 300-1500 4.04E+03 2.41 0 9.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1370 Cds-CbH_Ca CsJ-CsHH 300-1500 4.11E+02 2.41 0 8.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1371 Cds-CbH_Ca CsJ-CsCsH 300-1500 3.30E+02 2.41 0 7.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1372 Cds-CbH_Ca CsJ-CsCsCs 300-1500 2.44E+02 2.41 0 5.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1373 Cds-CbH_Ca CsJ-CdHH 300-1500 4.27E+03 2.41 0 15.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1374 Cds-CbH_Ca CsJ-CdCsH 300-1500 7.43E+02 2.41 0 15.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1375 Cds-CbH_Ca CsJ-CdCsCs 300-1500 9.61E+01 2.41 0 14.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1376 Cds-CbH_Ca CsJ-CdCdH 300-1500 1.50E+03 2.41 0 19.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1377 Cds-CbH_Ca CsJ-CdCdCs 300-1500 5.12E+02 2.41 0 19.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1378 Cds-CbH_Ca CsJ-CbHH 300-1500 1.98E+03 2.41 0 13.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1379 Cds-CbH_Ca CsJ-CbCsH 300-1500 4.87E+02 2.41 0 12.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1380 Cds-CbH_Ca CsJ-CbCsCs 300-1500 7.79E+01 2.41 0 11.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1381 Cds-CbH_Ca CsJ-CtHH 300-1500 1.83E+03 2.41 0 12.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1382 Cds-CbH_Ca CsJ-CtCsH 300-1500 4.13E+02 2.41 0 12.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1383 Cds-CbH_Ca CsJ-CtCsCs 300-1500 1.05E+02 2.41 0 11.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1384 Cds-CbH_Ca CdsJ-H 300-1500 2.77E+03 2.41 0 5.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1385 Cds-CbH_Ca CdsJ-Cs 300-1500 1.47E+03 2.41 0 5.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1386 Cds-CbH_Ca CbJ 300-1500 4.37E+03 2.41 0 2.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1387 Cds-CbCs_Cds-HH CsJ-HHH 300-1500 3.34E+03 2.41 0 9.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1388 Cds-CbCs_Cds-HH CsJ-CsHH 300-1500 3.39E+02 2.41 0 9.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1389 Cds-CbCs_Cds-HH CsJ-CsCsH 300-1500 2.72E+02 2.41 0 7.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1390 Cds-CbCs_Cds-HH CsJ-CsCsCs 300-1500 2.01E+02 2.41 0 6.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1391 Cds-CbCs_Cds-HH CsJ-CdHH 300-1500 3.52E+03 2.41 0 16.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1392 Cds-CbCs_Cds-HH CsJ-CdCsH 300-1500 6.13E+02 2.41 0 15.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1393 Cds-CbCs_Cds-HH CsJ-CdCsCs 300-1500 7.93E+01 2.41 0 14.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1394 Cds-CbCs_Cds-HH CsJ-CdCdH 300-1500 1.24E+03 2.41 0 20.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1395 Cds-CbCs_Cds-HH CsJ-CdCdCs 300-1500 4.22E+02 2.41 0 20.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1396 Cds-CbCs_Cds-HH CsJ-CbHH 300-1500 1.63E+03 2.41 0 13.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1397 Cds-CbCs_Cds-HH CsJ-CbCsH 300-1500 4.02E+02 2.41 0 13.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1398 Cds-CbCs_Cds-HH CsJ-CbCsCs 300-1500 6.42E+01 2.41 0 12.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1399 Cds-CbCs_Cds-HH CsJ-CtHH 300-1500 1.51E+03 2.41 0 13.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1400 Cds-CbCs_Cds-HH CsJ-CtCsH 300-1500 3.40E+02 2.41 0 12.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1401 Cds-CbCs_Cds-HH CsJ-CtCsCs 300-1500 8.68E+01 2.41 0 12.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1402 Cds-CbCs_Cds-HH CdsJ-H 300-1500 2.28E+03 2.41 0 5.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1403 Cds-CbCs_Cds-HH CdsJ-Cs 300-1500 1.21E+03 2.41 0 5.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1404 Cds-CbCs_Cds-HH CbJ 300-1500 3.61E+03 2.41 0 3.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1405 Cds-CbCs_Cds-CsH CsJ-HHH 300-1500 3.35E+03 2.41 0 9.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1406 Cds-CbCs_Cds-CsH CsJ-CsHH 300-1500 3.40E+02 2.41 0 8.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1407 Cds-CbCs_Cds-CsH CsJ-CsCsH 300-1500 2.73E+02 2.41 0 7.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1408 Cds-CbCs_Cds-CsH CsJ-CsCsCs 300-1500 2.02E+02 2.41 0 6.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1409 Cds-CbCs_Cds-CsH CsJ-CdHH 300-1500 3.54E+03 2.41 0 15.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1410 Cds-CbCs_Cds-CsH CsJ-CdCsH 300-1500 6.16E+02 2.41 0 15.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1411 Cds-CbCs_Cds-CsH CsJ-CdCsCs 300-1500 7.96E+01 2.41 0 14.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1412 Cds-CbCs_Cds-CsH CsJ-CdCdH 300-1500 1.24E+03 2.41 0 20.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1413 Cds-CbCs_Cds-CsH CsJ-CdCdCs 300-1500 4.24E+02 2.41 0 20.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1414 Cds-CbCs_Cds-CsH CsJ-CbHH 300-1500 1.64E+03 2.41 0 13.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1415 Cds-CbCs_Cds-CsH CsJ-CbCsH 300-1500 4.03E+02 2.41 0 12.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1416 Cds-CbCs_Cds-CsH CsJ-CbCsCs 300-1500 6.45E+01 2.41 0 12.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1417 Cds-CbCs_Cds-CsH CsJ-CtHH 300-1500 1.52E+03 2.41 0 13.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1418 Cds-CbCs_Cds-CsH CsJ-CtCsH 300-1500 3.42E+02 2.41 0 12.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1419 Cds-CbCs_Cds-CsH CsJ-CtCsCs 300-1500 8.72E+01 2.41 0 11.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1420 Cds-CbCs_Cds-CsH CdsJ-H 300-1500 2.29E+03 2.41 0 5.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1421 Cds-CbCs_Cds-CsH CdsJ-Cs 300-1500 1.22E+03 2.41 0 5.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1422 Cds-CbCs_Cds-CsH CbJ 300-1500 3.62E+03 2.41 0 3.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1423 Cds-CbCs_Cds-CsCs CsJ-HHH 300-1500 4.21E+03 2.41 0 9.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1424 Cds-CbCs_Cds-CsCs CsJ-CsHH 300-1500 4.28E+02 2.41 0 8.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1425 Cds-CbCs_Cds-CsCs CsJ-CsCsH 300-1500 3.43E+02 2.41 0 7.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1426 Cds-CbCs_Cds-CsCs CsJ-CsCsCs 300-1500 2.54E+02 2.41 0 5.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1427 Cds-CbCs_Cds-CsCs CsJ-CdHH 300-1500 4.45E+03 2.41 0 15.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1428 Cds-CbCs_Cds-CsCs CsJ-CdCsH 300-1500 7.75E+02 2.41 0 15.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1429 Cds-CbCs_Cds-CsCs CsJ-CdCsCs 300-1500 1.00E+02 2.41 0 14.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1430 Cds-CbCs_Cds-CsCs CsJ-CdCdH 300-1500 1.56E+03 2.41 0 19.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1431 Cds-CbCs_Cds-CsCs CsJ-CdCdCs 300-1500 5.33E+02 2.41 0 19.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1432 Cds-CbCs_Cds-CsCs CsJ-CbHH 300-1500 2.06E+03 2.41 0 13.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1433 Cds-CbCs_Cds-CsCs CsJ-CbCsH 300-1500 5.07E+02 2.41 0 12.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1434 Cds-CbCs_Cds-CsCs CsJ-CbCsCs 300-1500 8.12E+01 2.41 0 11.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1435 Cds-CbCs_Cds-CsCs CsJ-CtHH 300-1500 1.91E+03 2.41 0 12.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1436 Cds-CbCs_Cds-CsCs CsJ-CtCsH 300-1500 4.30E+02 2.41 0 12.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1437 Cds-CbCs_Cds-CsCs CsJ-CtCsCs 300-1500 1.10E+02 2.41 0 11.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1438 Cds-CbCs_Cds-CsCs CdsJ-H 300-1500 2.88E+03 2.41 0 5.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1439 Cds-CbCs_Cds-CsCs CdsJ-Cs 300-1500 1.53E+03 2.41 0 5.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1440 Cds-CbCs_Cds-CsCs CbJ 300-1500 4.56E+03 2.41 0 2.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1441 Cds-CbCs_Cds-CdH CsJ-HHH 300-1500 3.76E+03 2.41 0 6.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1442 Cds-CbCs_Cds-CdH CsJ-CsHH 300-1500 3.82E+02 2.41 0 6.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1443 Cds-CbCs_Cds-CdH CsJ-CsCsH 300-1500 3.07E+02 2.41 0 4.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1444 Cds-CbCs_Cds-CdH CsJ-CsCsCs 300-1500 2.27E+02 2.41 0 3.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1445 Cds-CbCs_Cds-CdH CsJ-CdHH 300-1500 3.97E+03 2.41 0 12.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1446 Cds-CbCs_Cds-CdH CsJ-CdCsH 300-1500 6.91E+02 2.41 0 12.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1447 Cds-CbCs_Cds-CdH CsJ-CdCsCs 300-1500 8.94E+01 2.41 0 11.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1448 Cds-CbCs_Cds-CdH CsJ-CdCdH 300-1500 1.39E+03 2.41 0 17.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1449 Cds-CbCs_Cds-CdH CsJ-CdCdCs 300-1500 4.76E+02 2.41 0 17.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1450 Cds-CbCs_Cds-CdH CsJ-CbHH 300-1500 1.84E+03 2.41 0 10.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1451 Cds-CbCs_Cds-CdH CsJ-CbCsH 300-1500 4.53E+02 2.41 0 9.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1452 Cds-CbCs_Cds-CdH CsJ-CbCsCs 300-1500 7.24E+01 2.41 0 9.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1453 Cds-CbCs_Cds-CdH CsJ-CtHH 300-1500 1.70E+03 2.41 0 10.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1454 Cds-CbCs_Cds-CdH CsJ-CtCsH 300-1500 3.84E+02 2.41 0 9.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1455 Cds-CbCs_Cds-CdH CsJ-CtCsCs 300-1500 9.79E+01 2.41 0 9.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1456 Cds-CbCs_Cds-CdH CdsJ-H 300-1500 2.57E+03 2.41 0 2.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1457 Cds-CbCs_Cds-CdH CdsJ-Cs 300-1500 1.36E+03 2.41 0 2.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1458 Cds-CbCs_Cds-CdH CbJ 300-1500 4.07E+03 2.41 0 0.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1459 Cds-CbCs_Cds-CdCs CsJ-HHH 300-1500 4.27E+03 2.41 0 6.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1460 Cds-CbCs_Cds-CdCs CsJ-CsHH 300-1500 4.34E+02 2.41 0 5.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1461 Cds-CbCs_Cds-CdCs CsJ-CsCsH 300-1500 3.48E+02 2.41 0 4.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1462 Cds-CbCs_Cds-CdCs CsJ-CsCsCs 300-1500 2.58E+02 2.41 0 3.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1463 Cds-CbCs_Cds-CdCs CsJ-CdHH 300-1500 4.51E+03 2.41 0 12.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1464 Cds-CbCs_Cds-CdCs CsJ-CdCsH 300-1500 7.85E+02 2.41 0 12.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1465 Cds-CbCs_Cds-CdCs CsJ-CdCsCs 300-1500 1.01E+02 2.41 0 11.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1466 Cds-CbCs_Cds-CdCs CsJ-CdCdH 300-1500 1.58E+03 2.41 0 17.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1467 Cds-CbCs_Cds-CdCs CsJ-CdCdCs 300-1500 5.40E+02 2.41 0 16.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1468 Cds-CbCs_Cds-CdCs CsJ-CbHH 300-1500 2.09E+03 2.41 0 10.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1469 Cds-CbCs_Cds-CdCs CsJ-CbCsH 300-1500 5.14E+02 2.41 0 9.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1470 Cds-CbCs_Cds-CdCs CsJ-CbCsCs 300-1500 8.22E+01 2.41 0 8.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1471 Cds-CbCs_Cds-CdCs CsJ-CtHH 300-1500 1.93E+03 2.41 0 9.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1472 Cds-CbCs_Cds-CdCs CsJ-CtCsH 300-1500 4.35E+02 2.41 0 9.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1473 Cds-CbCs_Cds-CdCs CsJ-CtCsCs 300-1500 1.11E+02 2.41 0 8.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1474 Cds-CbCs_Cds-CdCs CdsJ-H 300-1500 2.92E+03 2.41 0 2.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1475 Cds-CbCs_Cds-CdCs CdsJ-Cs 300-1500 1.55E+03 2.41 0 2.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1476 Cds-CbCs_Cds-CdCs CbJ 300-1500 4.61E+03 2.41 0 0.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1477 Cds-CbCs_Cds-CdCd CsJ-HHH 300-1500 1.30E+04 2.41 0 5.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1478 Cds-CbCs_Cds-CdCd CsJ-CsHH 300-1500 1.32E+03 2.41 0 4.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1479 Cds-CbCs_Cds-CdCd CsJ-CsCsH 300-1500 1.06E+03 2.41 0 3.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1480 Cds-CbCs_Cds-CdCd CsJ-CsCsCs 300-1500 7.85E+02 2.41 0 2.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1481 Cds-CbCs_Cds-CdCd CsJ-CdHH 300-1500 1.37E+04 2.41 0 11.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1482 Cds-CbCs_Cds-CdCd CsJ-CdCsH 300-1500 2.39E+03 2.41 0 11.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1483 Cds-CbCs_Cds-CdCd CsJ-CdCsCs 300-1500 3.09E+02 2.41 0 10.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1484 Cds-CbCs_Cds-CdCd CsJ-CdCdH 300-1500 4.82E+03 2.41 0 16.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1485 Cds-CbCs_Cds-CdCd CsJ-CdCdCs 300-1500 1.65E+03 2.41 0 15.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1486 Cds-CbCs_Cds-CdCd CsJ-CbHH 300-1500 6.37E+03 2.41 0 9.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1487 Cds-CbCs_Cds-CdCd CsJ-CbCsH 300-1500 1.57E+03 2.41 0 8.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1488 Cds-CbCs_Cds-CdCd CsJ-CbCsCs 300-1500 2.51E+02 2.41 0 8.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1489 Cds-CbCs_Cds-CdCd CsJ-CtHH 300-1500 5.89E+03 2.41 0 9.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1490 Cds-CbCs_Cds-CdCd CsJ-CtCsH 300-1500 1.33E+03 2.41 0 8.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1491 Cds-CbCs_Cds-CdCd CsJ-CtCsCs 300-1500 3.39E+02 2.41 0 7.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1492 Cds-CbCs_Cds-CdCd CdsJ-H 300-1500 8.90E+03 2.41 0 1.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1493 Cds-CbCs_Cds-CdCd CdsJ-Cs 300-1500 4.72E+03 2.41 0 1.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1494 Cds-CbCs_Cds-CdCd CbJ 300-1500 1.41E+04 2.41 0 -0.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1495 Cds-CbCs_Cds-CbH CsJ-HHH 300-1500 1.23E+03 2.41 0 8.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1496 Cds-CbCs_Cds-CbH CsJ-CsHH 300-1500 1.25E+02 2.41 0 7.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1497 Cds-CbCs_Cds-CbH CsJ-CsCsH 300-1500 1.00E+02 2.41 0 6.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1498 Cds-CbCs_Cds-CbH CsJ-CsCsCs 300-1500 7.41E+01 2.41 0 5.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1499 Cds-CbCs_Cds-CbH CsJ-CdHH 300-1500 1.30E+03 2.41 0 14.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1500 Cds-CbCs_Cds-CbH CsJ-CdCsH 300-1500 2.26E+02 2.41 0 14.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1501 Cds-CbCs_Cds-CbH CsJ-CdCsCs 300-1500 2.92E+01 2.41 0 13.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1502 Cds-CbCs_Cds-CbH CsJ-CdCdH 300-1500 4.55E+02 2.41 0 19.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1503 Cds-CbCs_Cds-CbH CsJ-CdCdCs 300-1500 1.55E+02 2.41 0 19.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1504 Cds-CbCs_Cds-CbH CsJ-CbHH 300-1500 6.01E+02 2.41 0 12.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1505 Cds-CbCs_Cds-CbH CsJ-CbCsH 300-1500 1.48E+02 2.41 0 11.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1506 Cds-CbCs_Cds-CbH CsJ-CbCsCs 300-1500 2.36E+01 2.41 0 11.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1507 Cds-CbCs_Cds-CbH CsJ-CtHH 300-1500 5.55E+02 2.41 0 12.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1508 Cds-CbCs_Cds-CbH CsJ-CtCsH 300-1500 1.25E+02 2.41 0 11.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1509 Cds-CbCs_Cds-CbH CsJ-CtCsCs 300-1500 3.20E+01 2.41 0 10.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1510 Cds-CbCs_Cds-CbH CdsJ-H 300-1500 8.40E+02 2.41 0 4.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1511 Cds-CbCs_Cds-CbH CdsJ-Cs 300-1500 4.45E+02 2.41 0 4.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1512 Cds-CbCs_Cds-CbH CbJ 300-1500 1.33E+03 2.41 0 2.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1513 Cds-CbCs_Cds-CbCs CsJ-HHH 300-1500 2.60E+03 2.41 0 8.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1514 Cds-CbCs_Cds-CbCs CsJ-CsHH 300-1500 2.65E+02 2.41 0 7.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1515 Cds-CbCs_Cds-CbCs CsJ-CsCsH 300-1500 2.12E+02 2.41 0 6.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1516 Cds-CbCs_Cds-CbCs CsJ-CsCsCs 300-1500 1.57E+02 2.41 0 5.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1517 Cds-CbCs_Cds-CbCs CsJ-CdHH 300-1500 2.75E+03 2.41 0 14.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1518 Cds-CbCs_Cds-CbCs CsJ-CdCsH 300-1500 4.79E+02 2.41 0 14.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1519 Cds-CbCs_Cds-CbCs CsJ-CdCsCs 300-1500 6.19E+01 2.41 0 13.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1520 Cds-CbCs_Cds-CbCs CsJ-CdCdH 300-1500 9.65E+02 2.41 0 19.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1521 Cds-CbCs_Cds-CbCs CsJ-CdCdCs 300-1500 3.29E+02 2.41 0 18.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1522 Cds-CbCs_Cds-CbCs CsJ-CbHH 300-1500 1.27E+03 2.41 0 12.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1523 Cds-CbCs_Cds-CbCs CsJ-CbCsH 300-1500 3.13E+02 2.41 0 11.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1524 Cds-CbCs_Cds-CbCs CsJ-CbCsCs 300-1500 5.01E+01 2.41 0 10.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1525 Cds-CbCs_Cds-CbCs CsJ-CtHH 300-1500 1.18E+03 2.41 0 11.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1526 Cds-CbCs_Cds-CbCs CsJ-CtCsH 300-1500 2.66E+02 2.41 0 11.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1527 Cds-CbCs_Cds-CbCs CsJ-CtCsCs 300-1500 6.78E+01 2.41 0 10.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1528 Cds-CbCs_Cds-CbCs CdsJ-H 300-1500 1.78E+03 2.41 0 4.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1529 Cds-CbCs_Cds-CbCs CdsJ-Cs 300-1500 9.45E+02 2.41 0 4.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1530 Cds-CbCs_Cds-CbCs CbJ 300-1500 2.81E+03 2.41 0 2.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1531 Cds-CbCs_Cds-CtH CsJ-HHH 300-1500 4.88E+03 2.41 0 6.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1532 Cds-CbCs_Cds-CtH CsJ-CsHH 300-1500 4.95E+02 2.41 0 5.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1533 Cds-CbCs_Cds-CtH CsJ-CsCsH 300-1500 3.97E+02 2.41 0 4.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1534 Cds-CbCs_Cds-CtH CsJ-CsCsCs 300-1500 2.94E+02 2.41 0 3.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1535 Cds-CbCs_Cds-CtH CsJ-CdHH 300-1500 5.15E+03 2.41 0 12.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1536 Cds-CbCs_Cds-CtH CsJ-CdCsH 300-1500 8.96E+02 2.41 0 12.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1537 Cds-CbCs_Cds-CtH CsJ-CdCsCs 300-1500 1.16E+02 2.41 0 11.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1538 Cds-CbCs_Cds-CtH CsJ-CdCdH 300-1500 1.81E+03 2.41 0 17.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1539 Cds-CbCs_Cds-CtH CsJ-CdCdCs 300-1500 6.17E+02 2.41 0 17.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1540 Cds-CbCs_Cds-CtH CsJ-CbHH 300-1500 2.39E+03 2.41 0 10.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1541 Cds-CbCs_Cds-CtH CsJ-CbCsH 300-1500 5.87E+02 2.41 0 9.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1542 Cds-CbCs_Cds-CtH CsJ-CbCsCs 300-1500 9.39E+01 2.41 0 9.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1543 Cds-CbCs_Cds-CtH CsJ-CtHH 300-1500 2.21E+03 2.41 0 10.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1544 Cds-CbCs_Cds-CtH CsJ-CtCsH 300-1500 4.97E+02 2.41 0 9.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1545 Cds-CbCs_Cds-CtH CsJ-CtCsCs 300-1500 1.27E+02 2.41 0 9.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1546 Cds-CbCs_Cds-CtH CdsJ-H 300-1500 3.34E+03 2.41 0 2.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1547 Cds-CbCs_Cds-CtH CdsJ-Cs 300-1500 1.77E+03 2.41 0 2.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1548 Cds-CbCs_Cds-CtH CbJ 300-1500 5.27E+03 2.41 0 0.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1549 Cds-CbCs_Cds-CtCs CsJ-HHH 300-1500 4.99E+03 2.41 0 6.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1550 Cds-CbCs_Cds-CtCs CsJ-CsHH 300-1500 5.07E+02 2.41 0 5.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1551 Cds-CbCs_Cds-CtCs CsJ-CsCsH 300-1500 4.07E+02 2.41 0 4.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1552 Cds-CbCs_Cds-CtCs CsJ-CsCsCs 300-1500 3.01E+02 2.41 0 3.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1553 Cds-CbCs_Cds-CtCs CsJ-CdHH 300-1500 5.27E+03 2.41 0 12.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1554 Cds-CbCs_Cds-CtCs CsJ-CdCsH 300-1500 9.18E+02 2.41 0 12.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1555 Cds-CbCs_Cds-CtCs CsJ-CdCsCs 300-1500 1.19E+02 2.41 0 11.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1556 Cds-CbCs_Cds-CtCs CsJ-CdCdH 300-1500 1.85E+03 2.41 0 17.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1557 Cds-CbCs_Cds-CtCs CsJ-CdCdCs 300-1500 6.32E+02 2.41 0 17.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1558 Cds-CbCs_Cds-CtCs CsJ-CbHH 300-1500 2.44E+03 2.41 0 10.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1559 Cds-CbCs_Cds-CtCs CsJ-CbCsH 300-1500 6.01E+02 2.41 0 9.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1560 Cds-CbCs_Cds-CtCs CsJ-CbCsCs 300-1500 9.61E+01 2.41 0 9.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1561 Cds-CbCs_Cds-CtCs CsJ-CtHH 300-1500 2.26E+03 2.41 0 10.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1562 Cds-CbCs_Cds-CtCs CsJ-CtCsH 300-1500 5.09E+02 2.41 0 9.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1563 Cds-CbCs_Cds-CtCs CsJ-CtCsCs 300-1500 1.30E+02 2.41 0 8.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1564 Cds-CbCs_Cds-CtCs CdsJ-H 300-1500 3.42E+03 2.41 0 2.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1565 Cds-CbCs_Cds-CtCs CdsJ-Cs 300-1500 1.81E+03 2.41 0 2.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1566 Cds-CbCs_Cds-CtCs CbJ 300-1500 5.40E+03 2.41 0 0.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1567 Cds-CbCs_Ca CsJ-HHH 300-1500 3.60E+03 2.41 0 10.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1568 Cds-CbCs_Ca CsJ-CsHH 300-1500 3.66E+02 2.41 0 9.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1569 Cds-CbCs_Ca CsJ-CsCsH 300-1500 2.94E+02 2.41 0 8.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1570 Cds-CbCs_Ca CsJ-CsCsCs 300-1500 2.17E+02 2.41 0 7.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1571 Cds-CbCs_Ca CsJ-CdHH 300-1500 3.80E+03 2.41 0 16.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1572 Cds-CbCs_Ca CsJ-CdCsH 300-1500 6.62E+02 2.41 0 16.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1573 Cds-CbCs_Ca CsJ-CdCsCs 300-1500 8.56E+01 2.41 0 15.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1574 Cds-CbCs_Ca CsJ-CdCdH 300-1500 1.34E+03 2.41 0 21.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1575 Cds-CbCs_Ca CsJ-CdCdCs 300-1500 4.56E+02 2.41 0 20.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1576 Cds-CbCs_Ca CsJ-CbHH 300-1500 1.76E+03 2.41 0 14.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1577 Cds-CbCs_Ca CsJ-CbCsH 300-1500 4.34E+02 2.41 0 13.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1578 Cds-CbCs_Ca CsJ-CbCsCs 300-1500 6.94E+01 2.41 0 13.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1579 Cds-CbCs_Ca CsJ-CtHH 300-1500 1.63E+03 2.41 0 14.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1580 Cds-CbCs_Ca CsJ-CtCsH 300-1500 3.67E+02 2.41 0 13.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1581 Cds-CbCs_Ca CsJ-CtCsCs 300-1500 9.37E+01 2.41 0 12.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1582 Cds-CbCs_Ca CdsJ-H 300-1500 2.46E+03 2.41 0 6.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1583 Cds-CbCs_Ca CdsJ-Cs 300-1500 1.31E+03 2.41 0 6.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1584 Cds-CbCs_Ca CbJ 300-1500 3.89E+03 2.41 0 4.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1585 Cds-CtH_Cds-HH CsJ-HHH 300-1500 1.46E+04 2.41 0 6.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1586 Cds-CtH_Cds-HH CsJ-CsHH 300-1500 1.48E+03 2.41 0 5.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1587 Cds-CtH_Cds-HH CsJ-CsCsH 300-1500 1.19E+03 2.41 0 4.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1588 Cds-CtH_Cds-HH CsJ-CsCsCs 300-1500 8.80E+02 2.41 0 3.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1589 Cds-CtH_Cds-HH CsJ-CdHH 300-1500 1.54E+04 2.41 0 12.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1590 Cds-CtH_Cds-HH CsJ-CdCsH 300-1500 2.68E+03 2.41 0 12.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1591 Cds-CtH_Cds-HH CsJ-CdCsCs 300-1500 3.47E+02 2.41 0 11.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1592 Cds-CtH_Cds-HH CsJ-CdCdH 300-1500 5.41E+03 2.41 0 17.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1593 Cds-CtH_Cds-HH CsJ-CdCdCs 300-1500 1.85E+03 2.41 0 17.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1594 Cds-CtH_Cds-HH CsJ-CbHH 300-1500 7.14E+03 2.41 0 10.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1595 Cds-CtH_Cds-HH CsJ-CbCsH 300-1500 1.76E+03 2.41 0 9.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1596 Cds-CtH_Cds-HH CsJ-CbCsCs 300-1500 2.81E+02 2.41 0 9.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1597 Cds-CtH_Cds-HH CsJ-CtHH 300-1500 6.60E+03 2.41 0 10.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1598 Cds-CtH_Cds-HH CsJ-CtCsH 300-1500 1.49E+03 2.41 0 9.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1599 Cds-CtH_Cds-HH CsJ-CtCsCs 300-1500 3.80E+02 2.41 0 9.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1600 Cds-CtH_Cds-HH CdsJ-H 300-1500 9.98E+03 2.41 0 2.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1601 Cds-CtH_Cds-HH CdsJ-Cs 300-1500 5.29E+03 2.41 0 2.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1602 Cds-CtH_Cds-HH CbJ 300-1500 1.58E+04 2.41 0 0.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1603 Cds-CtH_Cds-CsH CsJ-HHH 300-1500 1.46E+04 2.41 0 6.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1604 Cds-CtH_Cds-CsH CsJ-CsHH 300-1500 1.49E+03 2.41 0 5.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1605 Cds-CtH_Cds-CsH CsJ-CsCsH 300-1500 1.19E+03 2.41 0 4.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1606 Cds-CtH_Cds-CsH CsJ-CsCsCs 300-1500 8.84E+02 2.41 0 3.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1607 Cds-CtH_Cds-CsH CsJ-CdHH 300-1500 1.55E+04 2.41 0 12.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1608 Cds-CtH_Cds-CsH CsJ-CdCsH 300-1500 2.69E+03 2.41 0 12.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1609 Cds-CtH_Cds-CsH CsJ-CdCsCs 300-1500 3.48E+02 2.41 0 11.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1610 Cds-CtH_Cds-CsH CsJ-CdCdH 300-1500 5.43E+03 2.41 0 17.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1611 Cds-CtH_Cds-CsH CsJ-CdCdCs 300-1500 1.85E+03 2.41 0 16.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1612 Cds-CtH_Cds-CsH CsJ-CbHH 300-1500 7.17E+03 2.41 0 10.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1613 Cds-CtH_Cds-CsH CsJ-CbCsH 300-1500 1.76E+03 2.41 0 9.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1614 Cds-CtH_Cds-CsH CsJ-CbCsCs 300-1500 2.82E+02 2.41 0 8.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1615 Cds-CtH_Cds-CsH CsJ-CtHH 300-1500 6.63E+03 2.41 0 9.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1616 Cds-CtH_Cds-CsH CsJ-CtCsH 300-1500 1.49E+03 2.41 0 9.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1617 Cds-CtH_Cds-CsH CsJ-CtCsCs 300-1500 3.81E+02 2.41 0 8.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1618 Cds-CtH_Cds-CsH CdsJ-H 300-1500 1.00E+04 2.41 0 2.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1619 Cds-CtH_Cds-CsH CdsJ-Cs 300-1500 5.31E+03 2.41 0 2.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1620 Cds-CtH_Cds-CsH CbJ 300-1500 1.58E+04 2.41 0 -0.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1621 Cds-CtH_Cds-CsCs CsJ-HHH 300-1500 1.84E+04 2.41 0 5.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1622 Cds-CtH_Cds-CsCs CsJ-CsHH 300-1500 1.87E+03 2.41 0 5.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1623 Cds-CtH_Cds-CsCs CsJ-CsCsH 300-1500 1.50E+03 2.41 0 4.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1624 Cds-CtH_Cds-CsCs CsJ-CsCsCs 300-1500 1.11E+03 2.41 0 2.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1625 Cds-CtH_Cds-CsCs CsJ-CdHH 300-1500 1.94E+04 2.41 0 12.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1626 Cds-CtH_Cds-CsCs CsJ-CdCsH 300-1500 3.39E+03 2.41 0 11.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1627 Cds-CtH_Cds-CsCs CsJ-CdCsCs 300-1500 4.38E+02 2.41 0 10.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1628 Cds-CtH_Cds-CsCs CsJ-CdCdH 300-1500 6.83E+03 2.41 0 16.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1629 Cds-CtH_Cds-CsCs CsJ-CdCdCs 300-1500 2.33E+03 2.41 0 16.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1630 Cds-CtH_Cds-CsCs CsJ-CbHH 300-1500 9.02E+03 2.41 0 9.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1631 Cds-CtH_Cds-CsCs CsJ-CbCsH 300-1500 2.22E+03 2.41 0 9.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1632 Cds-CtH_Cds-CsCs CsJ-CbCsCs 300-1500 3.55E+02 2.41 0 8.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1633 Cds-CtH_Cds-CsCs CsJ-CtHH 300-1500 8.34E+03 2.41 0 9.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1634 Cds-CtH_Cds-CsCs CsJ-CtCsH 300-1500 1.88E+03 2.41 0 9.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1635 Cds-CtH_Cds-CsCs CsJ-CtCsCs 300-1500 4.80E+02 2.41 0 8.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1636 Cds-CtH_Cds-CsCs CdsJ-H 300-1500 1.26E+04 2.41 0 1.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1637 Cds-CtH_Cds-CsCs CdsJ-Cs 300-1500 6.69E+03 2.41 0 1.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1638 Cds-CtH_Cds-CsCs CbJ 300-1500 1.99E+04 2.41 0 -0.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1639 Cds-CtH_Cds-CdH CsJ-HHH 300-1500 1.64E+04 2.41 0 3.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1640 Cds-CtH_Cds-CdH CsJ-CsHH 300-1500 1.67E+03 2.41 0 2.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1641 Cds-CtH_Cds-CdH CsJ-CsCsH 300-1500 1.34E+03 2.41 0 1.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1642 Cds-CtH_Cds-CdH CsJ-CsCsCs 300-1500 9.93E+02 2.41 0 0.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1643 Cds-CtH_Cds-CdH CsJ-CdHH 300-1500 1.74E+04 2.41 0 9.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1644 Cds-CtH_Cds-CdH CsJ-CdCsH 300-1500 3.02E+03 2.41 0 9.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1645 Cds-CtH_Cds-CdH CsJ-CdCsCs 300-1500 3.91E+02 2.41 0 8.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1646 Cds-CtH_Cds-CdH CsJ-CdCdH 300-1500 6.10E+03 2.41 0 14.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1647 Cds-CtH_Cds-CdH CsJ-CdCdCs 300-1500 2.08E+03 2.41 0 14.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1648 Cds-CtH_Cds-CdH CsJ-CbHH 300-1500 8.05E+03 2.41 0 7.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1649 Cds-CtH_Cds-CdH CsJ-CbCsH 300-1500 1.98E+03 2.41 0 6.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1650 Cds-CtH_Cds-CdH CsJ-CbCsCs 300-1500 3.17E+02 2.41 0 6.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1651 Cds-CtH_Cds-CdH CsJ-CtHH 300-1500 7.44E+03 2.41 0 7.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1652 Cds-CtH_Cds-CdH CsJ-CtCsH 300-1500 1.68E+03 2.41 0 6.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1653 Cds-CtH_Cds-CdH CsJ-CtCsCs 300-1500 4.28E+02 2.41 0 5.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1654 Cds-CtH_Cds-CdH CdsJ-H 300-1500 1.13E+04 2.41 0 -0.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1655 Cds-CtH_Cds-CdH CdsJ-Cs 300-1500 5.97E+03 2.41 0 -0.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1656 Cds-CtH_Cds-CdH CbJ 300-1500 1.78E+04 2.41 0 -2.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1657 Cds-CtH_Cds-CdCs CsJ-HHH 300-1500 1.87E+04 2.41 0 2.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1658 Cds-CtH_Cds-CdCs CsJ-CsHH 300-1500 1.90E+03 2.41 0 2.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1659 Cds-CtH_Cds-CdCs CsJ-CsCsH 300-1500 1.52E+03 2.41 0 1.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1660 Cds-CtH_Cds-CdCs CsJ-CsCsCs 300-1500 1.13E+03 2.41 0 -0.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1661 Cds-CtH_Cds-CdCs CsJ-CdHH 300-1500 1.97E+04 2.41 0 9.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1662 Cds-CtH_Cds-CdCs CsJ-CdCsH 300-1500 3.43E+03 2.41 0 9.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1663 Cds-CtH_Cds-CdCs CsJ-CdCsCs 300-1500 4.44E+02 2.41 0 8.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1664 Cds-CtH_Cds-CdCs CsJ-CdCdH 300-1500 6.92E+03 2.41 0 13.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1665 Cds-CtH_Cds-CdCs CsJ-CdCdCs 300-1500 2.36E+03 2.41 0 13.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1666 Cds-CtH_Cds-CdCs CsJ-CbHH 300-1500 9.14E+03 2.41 0 6.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1667 Cds-CtH_Cds-CdCs CsJ-CbCsH 300-1500 2.25E+03 2.41 0 6.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1668 Cds-CtH_Cds-CdCs CsJ-CbCsCs 300-1500 3.59E+02 2.41 0 5.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1669 Cds-CtH_Cds-CdCs CsJ-CtHH 300-1500 8.44E+03 2.41 0 6.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1670 Cds-CtH_Cds-CdCs CsJ-CtCsH 300-1500 1.90E+03 2.41 0 6.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1671 Cds-CtH_Cds-CdCs CsJ-CtCsCs 300-1500 4.86E+02 2.41 0 5.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1672 Cds-CtH_Cds-CdCs CdsJ-H 300-1500 1.28E+04 2.41 0 -0.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1673 Cds-CtH_Cds-CdCs CdsJ-Cs 300-1500 6.77E+03 2.41 0 -1.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1674 Cds-CtH_Cds-CdCs CbJ 300-1500 2.02E+04 2.41 0 -3.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1675 Cds-CtH_Cds-CdCd CsJ-HHH 300-1500 5.69E+04 2.41 0 2.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1676 Cds-CtH_Cds-CdCd CsJ-CsHH 300-1500 5.78E+03 2.41 0 1.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1677 Cds-CtH_Cds-CdCd CsJ-CsCsH 300-1500 4.63E+03 2.41 0 0.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1678 Cds-CtH_Cds-CdCd CsJ-CsCsCs 300-1500 3.43E+03 2.41 0 -1.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1679 Cds-CtH_Cds-CdCd CsJ-CdHH 300-1500 6.00E+04 2.41 0 8.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1680 Cds-CtH_Cds-CdCd CsJ-CdCsH 300-1500 1.05E+04 2.41 0 8.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1681 Cds-CtH_Cds-CdCd CsJ-CdCsCs 300-1500 1.35E+03 2.41 0 7.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1682 Cds-CtH_Cds-CdCd CsJ-CdCdH 300-1500 2.11E+04 2.41 0 12.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1683 Cds-CtH_Cds-CdCd CsJ-CdCdCs 300-1500 7.20E+03 2.41 0 12.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1684 Cds-CtH_Cds-CdCd CsJ-CbHH 300-1500 2.78E+04 2.41 0 6.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1685 Cds-CtH_Cds-CdCd CsJ-CbCsH 300-1500 6.85E+03 2.41 0 5.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1686 Cds-CtH_Cds-CdCd CsJ-CbCsCs 300-1500 1.10E+03 2.41 0 4.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1687 Cds-CtH_Cds-CdCd CsJ-CtHH 300-1500 2.57E+04 2.41 0 5.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1688 Cds-CtH_Cds-CdCd CsJ-CtCsH 300-1500 5.80E+03 2.41 0 5.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1689 Cds-CtH_Cds-CdCd CsJ-CtCsCs 300-1500 1.48E+03 2.41 0 4.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1690 Cds-CtH_Cds-CdCd CdsJ-H 300-1500 3.89E+04 2.41 0 -1.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1691 Cds-CtH_Cds-CdCd CdsJ-Cs 300-1500 2.06E+04 2.41 0 -1.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1692 Cds-CtH_Cds-CdCd CbJ 300-1500 6.15E+04 2.41 0 -4.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1693 Cds-CtH_Cds-CbH CsJ-HHH 300-1500 5.37E+03 2.41 0 5.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1694 Cds-CtH_Cds-CbH CsJ-CsHH 300-1500 5.45E+02 2.41 0 4.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1695 Cds-CtH_Cds-CbH CsJ-CsCsH 300-1500 4.37E+02 2.41 0 3.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1696 Cds-CtH_Cds-CbH CsJ-CsCsCs 300-1500 3.24E+02 2.41 0 1.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1697 Cds-CtH_Cds-CbH CsJ-CdHH 300-1500 5.67E+03 2.41 0 11.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1698 Cds-CtH_Cds-CbH CsJ-CdCsH 300-1500 9.87E+02 2.41 0 11.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1699 Cds-CtH_Cds-CbH CsJ-CdCsCs 300-1500 1.28E+02 2.41 0 10.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1700 Cds-CtH_Cds-CbH CsJ-CdCdH 300-1500 1.99E+03 2.41 0 15.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1701 Cds-CtH_Cds-CbH CsJ-CdCdCs 300-1500 6.79E+02 2.41 0 15.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1702 Cds-CtH_Cds-CbH CsJ-CbHH 300-1500 2.63E+03 2.41 0 9.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1703 Cds-CtH_Cds-CbH CsJ-CbCsH 300-1500 6.46E+02 2.41 0 8.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1704 Cds-CtH_Cds-CbH CsJ-CbCsCs 300-1500 1.03E+02 2.41 0 7.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1705 Cds-CtH_Cds-CbH CsJ-CtHH 300-1500 2.43E+03 2.41 0 8.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1706 Cds-CtH_Cds-CbH CsJ-CtCsH 300-1500 5.48E+02 2.41 0 8.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1707 Cds-CtH_Cds-CbH CsJ-CtCsCs 300-1500 1.40E+02 2.41 0 7.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1708 Cds-CtH_Cds-CbH CdsJ-H 300-1500 3.67E+03 2.41 0 1.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1709 Cds-CtH_Cds-CbH CdsJ-Cs 300-1500 1.95E+03 2.41 0 1.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1710 Cds-CtH_Cds-CbH CbJ 300-1500 5.80E+03 2.41 0 -1.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1711 Cds-CtH_Cds-CbCs CsJ-HHH 300-1500 1.14E+04 2.41 0 4.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1712 Cds-CtH_Cds-CbCs CsJ-CsHH 300-1500 1.16E+03 2.41 0 4.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1713 Cds-CtH_Cds-CbCs CsJ-CsCsH 300-1500 9.28E+02 2.41 0 3.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1714 Cds-CtH_Cds-CbCs CsJ-CsCsCs 300-1500 6.87E+02 2.41 0 1.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1715 Cds-CtH_Cds-CbCs CsJ-CdHH 300-1500 1.20E+04 2.41 0 11.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1716 Cds-CtH_Cds-CbCs CsJ-CdCsH 300-1500 2.09E+03 2.41 0 11.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1717 Cds-CtH_Cds-CbCs CsJ-CdCsCs 300-1500 2.71E+02 2.41 0 10.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1718 Cds-CtH_Cds-CbCs CsJ-CdCdH 300-1500 4.22E+03 2.41 0 15.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1719 Cds-CtH_Cds-CbCs CsJ-CdCdCs 300-1500 1.44E+03 2.41 0 15.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1720 Cds-CtH_Cds-CbCs CsJ-CbHH 300-1500 5.57E+03 2.41 0 8.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1721 Cds-CtH_Cds-CbCs CsJ-CbCsH 300-1500 1.37E+03 2.41 0 8.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1722 Cds-CtH_Cds-CbCs CsJ-CbCsCs 300-1500 2.19E+02 2.41 0 7.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1723 Cds-CtH_Cds-CbCs CsJ-CtHH 300-1500 5.15E+03 2.41 0 8.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1724 Cds-CtH_Cds-CbCs CsJ-CtCsH 300-1500 1.16E+03 2.41 0 8.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1725 Cds-CtH_Cds-CbCs CsJ-CtCsCs 300-1500 2.96E+02 2.41 0 7.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1726 Cds-CtH_Cds-CbCs CdsJ-H 300-1500 7.79E+03 2.41 0 1.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1727 Cds-CtH_Cds-CbCs CdsJ-Cs 300-1500 4.13E+03 2.41 0 0.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1728 Cds-CtH_Cds-CbCs CbJ 300-1500 1.23E+04 2.41 0 -1.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1729 Cds-CtH_Cds-CtH CsJ-HHH 300-1500 2.13E+04 2.41 0 3.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1730 Cds-CtH_Cds-CtH CsJ-CsHH 300-1500 2.17E+03 2.41 0 2.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1731 Cds-CtH_Cds-CtH CsJ-CsCsH 300-1500 1.74E+03 2.41 0 1.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1732 Cds-CtH_Cds-CtH CsJ-CsCsCs 300-1500 1.29E+03 2.41 0 0.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1733 Cds-CtH_Cds-CtH CsJ-CdHH 300-1500 2.25E+04 2.41 0 9.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1734 Cds-CtH_Cds-CtH CsJ-CdCsH 300-1500 3.92E+03 2.41 0 9.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1735 Cds-CtH_Cds-CtH CsJ-CdCsCs 300-1500 5.07E+02 2.41 0 8.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1736 Cds-CtH_Cds-CtH CsJ-CdCdH 300-1500 7.90E+03 2.41 0 14.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1737 Cds-CtH_Cds-CtH CsJ-CdCdCs 300-1500 2.70E+03 2.41 0 13.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1738 Cds-CtH_Cds-CtH CsJ-CbHH 300-1500 1.04E+04 2.41 0 7.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1739 Cds-CtH_Cds-CtH CsJ-CbCsH 300-1500 2.57E+03 2.41 0 6.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1740 Cds-CtH_Cds-CtH CsJ-CbCsCs 300-1500 4.11E+02 2.41 0 5.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1741 Cds-CtH_Cds-CtH CsJ-CtHH 300-1500 9.64E+03 2.41 0 6.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1742 Cds-CtH_Cds-CtH CsJ-CtCsH 300-1500 2.17E+03 2.41 0 6.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1743 Cds-CtH_Cds-CtH CsJ-CtCsCs 300-1500 5.55E+02 2.41 0 5.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1744 Cds-CtH_Cds-CtH CdsJ-H 300-1500 1.46E+04 2.41 0 -0.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1745 Cds-CtH_Cds-CtH CdsJ-Cs 300-1500 7.73E+03 2.41 0 -0.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1746 Cds-CtH_Cds-CtH CbJ 300-1500 2.30E+04 2.41 0 -2.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1747 Cds-CtH_Cds-CtCs CsJ-HHH 300-1500 2.18E+04 2.41 0 3.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1748 Cds-CtH_Cds-CtCs CsJ-CsHH 300-1500 2.22E+03 2.41 0 2.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1749 Cds-CtH_Cds-CtCs CsJ-CsCsH 300-1500 1.78E+03 2.41 0 1.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1750 Cds-CtH_Cds-CtCs CsJ-CsCsCs 300-1500 1.32E+03 2.41 0 -0.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1751 Cds-CtH_Cds-CtCs CsJ-CdHH 300-1500 2.30E+04 2.41 0 9.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1752 Cds-CtH_Cds-CtCs CsJ-CdCsH 300-1500 4.01E+03 2.41 0 9.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1753 Cds-CtH_Cds-CtCs CsJ-CdCsCs 300-1500 5.19E+02 2.41 0 8.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1754 Cds-CtH_Cds-CtCs CsJ-CdCdH 300-1500 8.09E+03 2.41 0 13.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1755 Cds-CtH_Cds-CtCs CsJ-CdCdCs 300-1500 2.76E+03 2.41 0 13.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1756 Cds-CtH_Cds-CtCs CsJ-CbHH 300-1500 1.07E+04 2.41 0 7.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1757 Cds-CtH_Cds-CtCs CsJ-CbCsH 300-1500 2.63E+03 2.41 0 6.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1758 Cds-CtH_Cds-CtCs CsJ-CbCsCs 300-1500 4.20E+02 2.41 0 5.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1759 Cds-CtH_Cds-CtCs CsJ-CtHH 300-1500 9.87E+03 2.41 0 6.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1760 Cds-CtH_Cds-CtCs CsJ-CtCsH 300-1500 2.23E+03 2.41 0 6.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1761 Cds-CtH_Cds-CtCs CsJ-CtCsCs 300-1500 5.68E+02 2.41 0 5.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1762 Cds-CtH_Cds-CtCs CdsJ-H 300-1500 1.49E+04 2.41 0 -0.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1763 Cds-CtH_Cds-CtCs CdsJ-Cs 300-1500 7.92E+03 2.41 0 -0.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1764 Cds-CtH_Cds-CtCs CbJ 300-1500 2.36E+04 2.41 0 -3.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1765 Cds-CtH_Ca CsJ-HHH 300-1500 1.58E+04 2.41 0 7.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1766 Cds-CtH_Ca CsJ-CsHH 300-1500 1.60E+03 2.41 0 6.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1767 Cds-CtH_Ca CsJ-CsCsH 300-1500 1.28E+03 2.41 0 5.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1768 Cds-CtH_Ca CsJ-CsCsCs 300-1500 9.51E+02 2.41 0 3.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1769 Cds-CtH_Ca CsJ-CdHH 300-1500 1.66E+04 2.41 0 13.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1770 Cds-CtH_Ca CsJ-CdCsH 300-1500 2.90E+03 2.41 0 13.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1771 Cds-CtH_Ca CsJ-CdCsCs 300-1500 3.74E+02 2.41 0 12.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1772 Cds-CtH_Ca CsJ-CdCdH 300-1500 5.84E+03 2.41 0 17.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1773 Cds-CtH_Ca CsJ-CdCdCs 300-1500 1.99E+03 2.41 0 17.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1774 Cds-CtH_Ca CsJ-CbHH 300-1500 7.71E+03 2.41 0 11.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1775 Cds-CtH_Ca CsJ-CbCsH 300-1500 1.90E+03 2.41 0 10.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1776 Cds-CtH_Ca CsJ-CbCsCs 300-1500 3.03E+02 2.41 0 9.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1777 Cds-CtH_Ca CsJ-CtHH 300-1500 7.12E+03 2.41 0 10.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1778 Cds-CtH_Ca CsJ-CtCsH 300-1500 1.61E+03 2.41 0 10.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1779 Cds-CtH_Ca CsJ-CtCsCs 300-1500 4.10E+02 2.41 0 9.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1780 Cds-CtH_Ca CdsJ-H 300-1500 1.08E+04 2.41 0 3.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1781 Cds-CtH_Ca CdsJ-Cs 300-1500 5.71E+03 2.41 0 3.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1782 Cds-CtH_Ca CbJ 300-1500 1.70E+04 2.41 0 0.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1783 Cds-CtCs_Cds-HH CsJ-HHH 300-1500 7.01E+03 2.41 0 7.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1784 Cds-CtCs_Cds-HH CsJ-CsHH 300-1500 7.12E+02 2.41 0 7.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1785 Cds-CtCs_Cds-HH CsJ-CsCsH 300-1500 5.71E+02 2.41 0 6.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1786 Cds-CtCs_Cds-HH CsJ-CsCsCs 300-1500 4.23E+02 2.41 0 4.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1787 Cds-CtCs_Cds-HH CsJ-CdHH 300-1500 7.39E+03 2.41 0 14.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1788 Cds-CtCs_Cds-HH CsJ-CdCsH 300-1500 1.29E+03 2.41 0 13.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1789 Cds-CtCs_Cds-HH CsJ-CdCsCs 300-1500 1.67E+02 2.41 0 12.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1790 Cds-CtCs_Cds-HH CsJ-CdCdH 300-1500 2.60E+03 2.41 0 18.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1791 Cds-CtCs_Cds-HH CsJ-CdCdCs 300-1500 8.87E+02 2.41 0 18.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1792 Cds-CtCs_Cds-HH CsJ-CbHH 300-1500 3.43E+03 2.41 0 11.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1793 Cds-CtCs_Cds-HH CsJ-CbCsH 300-1500 8.43E+02 2.41 0 11.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1794 Cds-CtCs_Cds-HH CsJ-CbCsCs 300-1500 1.35E+02 2.41 0 10.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1795 Cds-CtCs_Cds-HH CsJ-CtHH 300-1500 3.17E+03 2.41 0 11.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1796 Cds-CtCs_Cds-HH CsJ-CtCsH 300-1500 7.15E+02 2.41 0 11.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1797 Cds-CtCs_Cds-HH CsJ-CtCsCs 300-1500 1.82E+02 2.41 0 10.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1798 Cds-CtCs_Cds-HH CdsJ-H 300-1500 4.79E+03 2.41 0 4.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1799 Cds-CtCs_Cds-HH CdsJ-Cs 300-1500 2.54E+03 2.41 0 3.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1800 Cds-CtCs_Cds-HH CbJ 300-1500 7.57E+03 2.41 0 1.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1801 Cds-CtCs_Cds-CsH CsJ-HHH 300-1500 7.04E+03 2.41 0 7.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1802 Cds-CtCs_Cds-CsH CsJ-CsHH 300-1500 7.15E+02 2.41 0 7.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1803 Cds-CtCs_Cds-CsH CsJ-CsCsH 300-1500 5.73E+02 2.41 0 5.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1804 Cds-CtCs_Cds-CsH CsJ-CsCsCs 300-1500 4.25E+02 2.41 0 4.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1805 Cds-CtCs_Cds-CsH CsJ-CdHH 300-1500 7.43E+03 2.41 0 13.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1806 Cds-CtCs_Cds-CsH CsJ-CdCsH 300-1500 1.29E+03 2.41 0 13.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1807 Cds-CtCs_Cds-CsH CsJ-CdCsCs 300-1500 1.67E+02 2.41 0 12.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1808 Cds-CtCs_Cds-CsH CsJ-CdCdH 300-1500 2.61E+03 2.41 0 18.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1809 Cds-CtCs_Cds-CsH CsJ-CdCdCs 300-1500 8.90E+02 2.41 0 18.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1810 Cds-CtCs_Cds-CsH CsJ-CbHH 300-1500 3.44E+03 2.41 0 11.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1811 Cds-CtCs_Cds-CsH CsJ-CbCsH 300-1500 8.47E+02 2.41 0 10.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1812 Cds-CtCs_Cds-CsH CsJ-CbCsCs 300-1500 1.35E+02 2.41 0 10.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1813 Cds-CtCs_Cds-CsH CsJ-CtHH 300-1500 3.18E+03 2.41 0 11.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1814 Cds-CtCs_Cds-CsH CsJ-CtCsH 300-1500 7.18E+02 2.41 0 10.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1815 Cds-CtCs_Cds-CsH CsJ-CtCsCs 300-1500 1.83E+02 2.41 0 10.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1816 Cds-CtCs_Cds-CsH CdsJ-H 300-1500 4.81E+03 2.41 0 3.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1817 Cds-CtCs_Cds-CsH CdsJ-Cs 300-1500 2.55E+03 2.41 0 3.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1818 Cds-CtCs_Cds-CsH CbJ 300-1500 7.60E+03 2.41 0 1.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1819 Cds-CtCs_Cds-CsCs CsJ-HHH 300-1500 8.85E+03 2.41 0 7.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1820 Cds-CtCs_Cds-CsCs CsJ-CsHH 300-1500 8.99E+02 2.41 0 6.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1821 Cds-CtCs_Cds-CsCs CsJ-CsCsH 300-1500 7.21E+02 2.41 0 5.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1822 Cds-CtCs_Cds-CsCs CsJ-CsCsCs 300-1500 5.34E+02 2.41 0 4.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1823 Cds-CtCs_Cds-CsCs CsJ-CdHH 300-1500 9.34E+03 2.41 0 13.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1824 Cds-CtCs_Cds-CsCs CsJ-CdCsH 300-1500 1.63E+03 2.41 0 13.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1825 Cds-CtCs_Cds-CsCs CsJ-CdCsCs 300-1500 2.10E+02 2.41 0 12.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1826 Cds-CtCs_Cds-CsCs CsJ-CdCdH 300-1500 3.28E+03 2.41 0 18.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1827 Cds-CtCs_Cds-CsCs CsJ-CdCdCs 300-1500 1.12E+03 2.41 0 17.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1828 Cds-CtCs_Cds-CsCs CsJ-CbHH 300-1500 4.33E+03 2.41 0 11.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1829 Cds-CtCs_Cds-CsCs CsJ-CbCsH 300-1500 1.07E+03 2.41 0 10.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1830 Cds-CtCs_Cds-CsCs CsJ-CbCsCs 300-1500 1.70E+02 2.41 0 9.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1831 Cds-CtCs_Cds-CsCs CsJ-CtHH 300-1500 4.00E+03 2.41 0 10.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1832 Cds-CtCs_Cds-CsCs CsJ-CtCsH 300-1500 9.03E+02 2.41 0 10.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1833 Cds-CtCs_Cds-CsCs CsJ-CtCsCs 300-1500 2.30E+02 2.41 0 9.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1834 Cds-CtCs_Cds-CsCs CdsJ-H 300-1500 6.06E+03 2.41 0 3.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1835 Cds-CtCs_Cds-CsCs CdsJ-Cs 300-1500 3.21E+03 2.41 0 3.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1836 Cds-CtCs_Cds-CsCs CbJ 300-1500 9.57E+03 2.41 0 1.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1837 Cds-CtCs_Cds-CdH CsJ-HHH 300-1500 7.90E+03 2.41 0 4.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1838 Cds-CtCs_Cds-CdH CsJ-CsHH 300-1500 8.03E+02 2.41 0 4.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1839 Cds-CtCs_Cds-CdH CsJ-CsCsH 300-1500 6.44E+02 2.41 0 3.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1840 Cds-CtCs_Cds-CdH CsJ-CsCsCs 300-1500 4.77E+02 2.41 0 1.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1841 Cds-CtCs_Cds-CdH CsJ-CdHH 300-1500 8.34E+03 2.41 0 11.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1842 Cds-CtCs_Cds-CdH CsJ-CdCsH 300-1500 1.45E+03 2.41 0 10.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1843 Cds-CtCs_Cds-CdH CsJ-CdCsCs 300-1500 1.88E+02 2.41 0 9.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1844 Cds-CtCs_Cds-CdH CsJ-CdCdH 300-1500 2.93E+03 2.41 0 15.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1845 Cds-CtCs_Cds-CdH CsJ-CdCdCs 300-1500 1.00E+03 2.41 0 15.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1846 Cds-CtCs_Cds-CdH CsJ-CbHH 300-1500 3.87E+03 2.41 0 8.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1847 Cds-CtCs_Cds-CdH CsJ-CbCsH 300-1500 9.51E+02 2.41 0 8.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1848 Cds-CtCs_Cds-CdH CsJ-CbCsCs 300-1500 1.52E+02 2.41 0 7.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1849 Cds-CtCs_Cds-CdH CsJ-CtHH 300-1500 3.57E+03 2.41 0 8.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1850 Cds-CtCs_Cds-CdH CsJ-CtCsH 300-1500 8.06E+02 2.41 0 8.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1851 Cds-CtCs_Cds-CdH CsJ-CtCsCs 300-1500 2.06E+02 2.41 0 7.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1852 Cds-CtCs_Cds-CdH CdsJ-H 300-1500 5.41E+03 2.41 0 0.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1853 Cds-CtCs_Cds-CdH CdsJ-Cs 300-1500 2.87E+03 2.41 0 0.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1854 Cds-CtCs_Cds-CdH CbJ 300-1500 8.54E+03 2.41 0 -1.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1855 Cds-CtCs_Cds-CdCs CsJ-HHH 300-1500 8.97E+03 2.41 0 4.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1856 Cds-CtCs_Cds-CdCs CsJ-CsHH 300-1500 9.11E+02 2.41 0 3.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1857 Cds-CtCs_Cds-CdCs CsJ-CsCsH 300-1500 7.31E+02 2.41 0 2.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1858 Cds-CtCs_Cds-CdCs CsJ-CsCsCs 300-1500 5.41E+02 2.41 0 1.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1859 Cds-CtCs_Cds-CdCs CsJ-CdHH 300-1500 9.46E+03 2.41 0 10.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1860 Cds-CtCs_Cds-CdCs CsJ-CdCsH 300-1500 1.65E+03 2.41 0 10.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1861 Cds-CtCs_Cds-CdCs CsJ-CdCsCs 300-1500 2.13E+02 2.41 0 9.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1862 Cds-CtCs_Cds-CdCs CsJ-CdCdH 300-1500 3.32E+03 2.41 0 15.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1863 Cds-CtCs_Cds-CdCs CsJ-CdCdCs 300-1500 1.13E+03 2.41 0 15.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1864 Cds-CtCs_Cds-CdCs CsJ-CbHH 300-1500 4.39E+03 2.41 0 8.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1865 Cds-CtCs_Cds-CdCs CsJ-CbCsH 300-1500 1.08E+03 2.41 0 7.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1866 Cds-CtCs_Cds-CdCs CsJ-CbCsCs 300-1500 1.73E+02 2.41 0 7.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1867 Cds-CtCs_Cds-CdCs CsJ-CtHH 300-1500 4.06E+03 2.41 0 8.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1868 Cds-CtCs_Cds-CdCs CsJ-CtCsH 300-1500 9.15E+02 2.41 0 7.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1869 Cds-CtCs_Cds-CdCs CsJ-CtCsCs 300-1500 2.33E+02 2.41 0 6.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1870 Cds-CtCs_Cds-CdCs CdsJ-H 300-1500 6.13E+03 2.41 0 0.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1871 Cds-CtCs_Cds-CdCs CdsJ-Cs 300-1500 3.25E+03 2.41 0 0.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1872 Cds-CtCs_Cds-CdCs CbJ 300-1500 9.69E+03 2.41 0 -1.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1873 Cds-CtCs_Cds-CdCd CsJ-HHH 300-1500 2.73E+04 2.41 0 3.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1874 Cds-CtCs_Cds-CdCd CsJ-CsHH 300-1500 2.78E+03 2.41 0 2.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1875 Cds-CtCs_Cds-CdCd CsJ-CsCsH 300-1500 2.23E+03 2.41 0 1.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1876 Cds-CtCs_Cds-CdCd CsJ-CsCsCs 300-1500 1.65E+03 2.41 0 0.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1877 Cds-CtCs_Cds-CdCd CsJ-CdHH 300-1500 2.88E+04 2.41 0 9.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1878 Cds-CtCs_Cds-CdCd CsJ-CdCsH 300-1500 5.02E+03 2.41 0 9.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1879 Cds-CtCs_Cds-CdCd CsJ-CdCsCs 300-1500 6.50E+02 2.41 0 8.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1880 Cds-CtCs_Cds-CdCd CsJ-CdCdH 300-1500 1.01E+04 2.41 0 14.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1881 Cds-CtCs_Cds-CdCd CsJ-CdCdCs 300-1500 3.46E+03 2.41 0 14.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1882 Cds-CtCs_Cds-CdCd CsJ-CbHH 300-1500 1.34E+04 2.41 0 7.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1883 Cds-CtCs_Cds-CdCd CsJ-CbCsH 300-1500 3.29E+03 2.41 0 6.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1884 Cds-CtCs_Cds-CdCd CsJ-CbCsCs 300-1500 5.26E+02 2.41 0 6.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1885 Cds-CtCs_Cds-CdCd CsJ-CtHH 300-1500 1.24E+04 2.41 0 7.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1886 Cds-CtCs_Cds-CdCd CsJ-CtCsH 300-1500 2.79E+03 2.41 0 6.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1887 Cds-CtCs_Cds-CdCd CsJ-CtCsCs 300-1500 7.11E+02 2.41 0 6.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1888 Cds-CtCs_Cds-CdCd CdsJ-H 300-1500 1.87E+04 2.41 0 -0.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1889 Cds-CtCs_Cds-CdCd CdsJ-Cs 300-1500 9.91E+03 2.41 0 -0.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1890 Cds-CtCs_Cds-CdCd CbJ 300-1500 2.95E+04 2.41 0 -2.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1891 Cds-CtCs_Cds-CbH CsJ-HHH 300-1500 2.58E+03 2.41 0 6.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1892 Cds-CtCs_Cds-CbH CsJ-CsHH 300-1500 2.62E+02 2.41 0 5.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1893 Cds-CtCs_Cds-CbH CsJ-CsCsH 300-1500 2.10E+02 2.41 0 4.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1894 Cds-CtCs_Cds-CbH CsJ-CsCsCs 300-1500 1.56E+02 2.41 0 3.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1895 Cds-CtCs_Cds-CbH CsJ-CdHH 300-1500 2.72E+03 2.41 0 12.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1896 Cds-CtCs_Cds-CbH CsJ-CdCsH 300-1500 4.74E+02 2.41 0 12.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1897 Cds-CtCs_Cds-CbH CsJ-CdCsCs 300-1500 6.13E+01 2.41 0 11.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1898 Cds-CtCs_Cds-CbH CsJ-CdCdH 300-1500 9.56E+02 2.41 0 17.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1899 Cds-CtCs_Cds-CbH CsJ-CdCdCs 300-1500 3.26E+02 2.41 0 17.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1900 Cds-CtCs_Cds-CbH CsJ-CbHH 300-1500 1.26E+03 2.41 0 10.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1901 Cds-CtCs_Cds-CbH CsJ-CbCsH 300-1500 3.10E+02 2.41 0 9.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1902 Cds-CtCs_Cds-CbH CsJ-CbCsCs 300-1500 4.97E+01 2.41 0 9.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1903 Cds-CtCs_Cds-CbH CsJ-CtHH 300-1500 1.17E+03 2.41 0 10.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1904 Cds-CtCs_Cds-CbH CsJ-CtCsH 300-1500 2.63E+02 2.41 0 9.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1905 Cds-CtCs_Cds-CbH CsJ-CtCsCs 300-1500 6.71E+01 2.41 0 9.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1906 Cds-CtCs_Cds-CbH CdsJ-H 300-1500 1.76E+03 2.41 0 2.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1907 Cds-CtCs_Cds-CbH CdsJ-Cs 300-1500 9.36E+02 2.41 0 2.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1908 Cds-CtCs_Cds-CbH CbJ 300-1500 2.79E+03 2.41 0 0.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1909 Cds-CtCs_Cds-CbCs CsJ-HHH 300-1500 5.47E+03 2.41 0 6.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1910 Cds-CtCs_Cds-CbCs CsJ-CsHH 300-1500 5.56E+02 2.41 0 5.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1911 Cds-CtCs_Cds-CbCs CsJ-CsCsH 300-1500 4.46E+02 2.41 0 4.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1912 Cds-CtCs_Cds-CbCs CsJ-CsCsCs 300-1500 3.30E+02 2.41 0 3.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1913 Cds-CtCs_Cds-CbCs CsJ-CdHH 300-1500 5.77E+03 2.41 0 12.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1914 Cds-CtCs_Cds-CbCs CsJ-CdCsH 300-1500 1.01E+03 2.41 0 12.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1915 Cds-CtCs_Cds-CbCs CsJ-CdCsCs 300-1500 1.30E+02 2.41 0 11.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1916 Cds-CtCs_Cds-CbCs CsJ-CdCdH 300-1500 2.03E+03 2.41 0 17.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1917 Cds-CtCs_Cds-CbCs CsJ-CdCdCs 300-1500 6.92E+02 2.41 0 17.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1918 Cds-CtCs_Cds-CbCs CsJ-CbHH 300-1500 2.68E+03 2.41 0 10.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1919 Cds-CtCs_Cds-CbCs CsJ-CbCsH 300-1500 6.58E+02 2.41 0 9.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1920 Cds-CtCs_Cds-CbCs CsJ-CbCsCs 300-1500 1.05E+02 2.41 0 9.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1921 Cds-CtCs_Cds-CbCs CsJ-CtHH 300-1500 2.47E+03 2.41 0 10.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1922 Cds-CtCs_Cds-CbCs CsJ-CtCsH 300-1500 5.58E+02 2.41 0 9.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1923 Cds-CtCs_Cds-CbCs CsJ-CtCsCs 300-1500 1.42E+02 2.41 0 8.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1924 Cds-CtCs_Cds-CbCs CdsJ-H 300-1500 3.74E+03 2.41 0 2.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1925 Cds-CtCs_Cds-CbCs CdsJ-Cs 300-1500 1.98E+03 2.41 0 2.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1926 Cds-CtCs_Cds-CbCs CbJ 300-1500 5.91E+03 2.41 0 0.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1927 Cds-CtCs_Cds-CtH CsJ-HHH 300-1500 1.02E+04 2.41 0 4.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1928 Cds-CtCs_Cds-CtH CsJ-CsHH 300-1500 1.04E+03 2.41 0 4.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1929 Cds-CtCs_Cds-CtH CsJ-CsCsH 300-1500 8.34E+02 2.41 0 2.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1930 Cds-CtCs_Cds-CtH CsJ-CsCsCs 300-1500 6.18E+02 2.41 0 1.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1931 Cds-CtCs_Cds-CtH CsJ-CdHH 300-1500 1.08E+04 2.41 0 10.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1932 Cds-CtCs_Cds-CtH CsJ-CdCsH 300-1500 1.88E+03 2.41 0 10.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1933 Cds-CtCs_Cds-CtH CsJ-CdCsCs 300-1500 2.43E+02 2.41 0 9.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1934 Cds-CtCs_Cds-CtH CsJ-CdCdH 300-1500 3.80E+03 2.41 0 15.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1935 Cds-CtCs_Cds-CtH CsJ-CdCdCs 300-1500 1.30E+03 2.41 0 15.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1936 Cds-CtCs_Cds-CtH CsJ-CbHH 300-1500 5.01E+03 2.41 0 8.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1937 Cds-CtCs_Cds-CtH CsJ-CbCsH 300-1500 1.23E+03 2.41 0 7.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1938 Cds-CtCs_Cds-CtH CsJ-CbCsCs 300-1500 1.97E+02 2.41 0 7.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1939 Cds-CtCs_Cds-CtH CsJ-CtHH 300-1500 4.63E+03 2.41 0 8.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1940 Cds-CtCs_Cds-CtH CsJ-CtCsH 300-1500 1.04E+03 2.41 0 7.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1941 Cds-CtCs_Cds-CtH CsJ-CtCsCs 300-1500 2.66E+02 2.41 0 7.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1942 Cds-CtCs_Cds-CtH CdsJ-H 300-1500 7.01E+03 2.41 0 0.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1943 Cds-CtCs_Cds-CtH CdsJ-Cs 300-1500 3.72E+03 2.41 0 0.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1944 Cds-CtCs_Cds-CtH CbJ 300-1500 1.11E+04 2.41 0 -1.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1945 Cds-CtCs_Cds-CtCs CsJ-HHH 300-1500 1.05E+04 2.41 0 4.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1946 Cds-CtCs_Cds-CtCs CsJ-CsHH 300-1500 1.06E+03 2.41 0 3.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1947 Cds-CtCs_Cds-CtCs CsJ-CsCsH 300-1500 8.54E+02 2.41 0 2.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1948 Cds-CtCs_Cds-CtCs CsJ-CsCsCs 300-1500 6.33E+02 2.41 0 1.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1949 Cds-CtCs_Cds-CtCs CsJ-CdHH 300-1500 1.11E+04 2.41 0 10.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1950 Cds-CtCs_Cds-CtCs CsJ-CdCsH 300-1500 1.93E+03 2.41 0 10.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1951 Cds-CtCs_Cds-CtCs CsJ-CdCsCs 300-1500 2.49E+02 2.41 0 9.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1952 Cds-CtCs_Cds-CtCs CsJ-CdCdH 300-1500 3.89E+03 2.41 0 15.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1953 Cds-CtCs_Cds-CtCs CsJ-CdCdCs 300-1500 1.33E+03 2.41 0 15.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1954 Cds-CtCs_Cds-CtCs CsJ-CbHH 300-1500 5.13E+03 2.41 0 8.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1955 Cds-CtCs_Cds-CtCs CsJ-CbCsH 300-1500 1.26E+03 2.41 0 7.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1956 Cds-CtCs_Cds-CtCs CsJ-CbCsCs 300-1500 2.02E+02 2.41 0 7.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1957 Cds-CtCs_Cds-CtCs CsJ-CtHH 300-1500 4.74E+03 2.41 0 8.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1958 Cds-CtCs_Cds-CtCs CsJ-CtCsH 300-1500 1.07E+03 2.41 0 7.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1959 Cds-CtCs_Cds-CtCs CsJ-CtCsCs 300-1500 2.73E+02 2.41 0 7.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1960 Cds-CtCs_Cds-CtCs CdsJ-H 300-1500 7.17E+03 2.41 0 0.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1961 Cds-CtCs_Cds-CtCs CdsJ-Cs 300-1500 3.80E+03 2.41 0 0.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1962 Cds-CtCs_Cds-CtCs CbJ 300-1500 1.13E+04 2.41 0 -1.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1963 Cds-CtCs_Ca CsJ-HHH 300-1500 7.57E+03 2.41 0 8.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1964 Cds-CtCs_Ca CsJ-CsHH 300-1500 7.69E+02 2.41 0 7.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1965 Cds-CtCs_Ca CsJ-CsCsH 300-1500 6.16E+02 2.41 0 6.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1966 Cds-CtCs_Ca CsJ-CsCsCs 300-1500 4.57E+02 2.41 0 5.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1967 Cds-CtCs_Ca CsJ-CdHH 300-1500 7.98E+03 2.41 0 14.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1968 Cds-CtCs_Ca CsJ-CdCsH 300-1500 1.39E+03 2.41 0 14.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1969 Cds-CtCs_Ca CsJ-CdCsCs 300-1500 1.80E+02 2.41 0 13.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1970 Cds-CtCs_Ca CsJ-CdCdH 300-1500 2.80E+03 2.41 0 19.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1971 Cds-CtCs_Ca CsJ-CdCdCs 300-1500 9.57E+02 2.41 0 19.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1972 Cds-CtCs_Ca CsJ-CbHH 300-1500 3.70E+03 2.41 0 12.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1973 Cds-CtCs_Ca CsJ-CbCsH 300-1500 9.11E+02 2.41 0 11.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1974 Cds-CtCs_Ca CsJ-CbCsCs 300-1500 1.46E+02 2.41 0 11.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1975 Cds-CtCs_Ca CsJ-CtHH 300-1500 3.42E+03 2.41 0 12.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1976 Cds-CtCs_Ca CsJ-CtCsH 300-1500 7.72E+02 2.41 0 11.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1977 Cds-CtCs_Ca CsJ-CtCsCs 300-1500 1.97E+02 2.41 0 11.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1978 Cds-CtCs_Ca CdsJ-H 300-1500 5.18E+03 2.41 0 4.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1979 Cds-CtCs_Ca CdsJ-Cs 300-1500 2.74E+03 2.41 0 4.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1980 Cds-CtCs_Ca CbJ 300-1500 8.18E+03 2.41 0 2.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 + +1981 Ca_Cds-HH CsJ-HHH 300-1500 3.90E+04 2.41 0 7.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1982 Ca_Cds-HH CsJ-CsHH 300-1500 3.96E+03 2.41 0 7.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1983 Ca_Cds-HH CsJ-CsCsH 300-1500 3.18E+03 2.41 0 6.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1984 Ca_Cds-HH CsJ-CsCsCs 300-1500 2.35E+03 2.41 0 4.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1985 Ca_Cds-HH CsJ-CdHH 300-1500 4.12E+04 2.41 0 14.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1986 Ca_Cds-HH CsJ-CdCsH 300-1500 7.17E+03 2.41 0 13.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1987 Ca_Cds-HH CsJ-CdCsCs 300-1500 9.27E+02 2.41 0 12.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1988 Ca_Cds-HH CsJ-CdCdH 300-1500 1.45E+04 2.41 0 18.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1989 Ca_Cds-HH CsJ-CdCdCs 300-1500 4.94E+03 2.41 0 18.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1990 Ca_Cds-HH CsJ-CbHH 300-1500 1.91E+04 2.41 0 11.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1991 Ca_Cds-HH CsJ-CbCsH 300-1500 4.69E+03 2.41 0 11.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1992 Ca_Cds-HH CsJ-CbCsCs 300-1500 7.51E+02 2.41 0 10.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1993 Ca_Cds-HH CsJ-CtHH 300-1500 1.76E+04 2.41 0 11.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1994 Ca_Cds-HH CsJ-CtCsH 300-1500 3.98E+03 2.41 0 11.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1995 Ca_Cds-HH CsJ-CtCsCs 300-1500 1.01E+03 2.41 0 10.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1996 Ca_Cds-HH CdsJ-H 300-1500 2.67E+04 2.41 0 3.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1997 Ca_Cds-HH CdsJ-Cs 300-1500 1.42E+04 2.41 0 3.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1998 Ca_Cds-HH CbJ 300-1500 4.22E+04 2.41 0 1.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +1999 Ca_Cds-CsH CsJ-HHH 300-1500 4.47E+04 2.41 0 6.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2000 Ca_Cds-CsH CsJ-CsHH 300-1500 4.54E+03 2.41 0 6.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2001 Ca_Cds-CsH CsJ-CsCsH 300-1500 3.64E+03 2.41 0 4.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2002 Ca_Cds-CsH CsJ-CsCsCs 300-1500 2.70E+03 2.41 0 3.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2003 Ca_Cds-CsH CsJ-CdHH 300-1500 4.72E+04 2.41 0 13.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2004 Ca_Cds-CsH CsJ-CdCsH 300-1500 8.22E+03 2.41 0 12.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2005 Ca_Cds-CsH CsJ-CdCsCs 300-1500 1.06E+03 2.41 0 11.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2006 Ca_Cds-CsH CsJ-CdCdH 300-1500 1.66E+04 2.41 0 17.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2007 Ca_Cds-CsH CsJ-CdCdCs 300-1500 5.66E+03 2.41 0 17.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2008 Ca_Cds-CsH CsJ-CbHH 300-1500 2.19E+04 2.41 0 10.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2009 Ca_Cds-CsH CsJ-CbCsH 300-1500 5.38E+03 2.41 0 10.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2010 Ca_Cds-CsH CsJ-CbCsCs 300-1500 8.61E+02 2.41 0 9.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2011 Ca_Cds-CsH CsJ-CtHH 300-1500 2.02E+04 2.41 0 10.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2012 Ca_Cds-CsH CsJ-CtCsH 300-1500 4.56E+03 2.41 0 9.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2013 Ca_Cds-CsH CsJ-CtCsCs 300-1500 1.16E+03 2.41 0 9.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2014 Ca_Cds-CsH CdsJ-H 300-1500 3.06E+04 2.41 0 2.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2015 Ca_Cds-CsH CdsJ-Cs 300-1500 1.62E+04 2.41 0 2.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2016 Ca_Cds-CsH CbJ 300-1500 4.83E+04 2.41 0 0.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2017 Ca_Cds-CsCs CsJ-HHH 300-1500 5.73E+04 2.41 0 5.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2018 Ca_Cds-CsCs CsJ-CsHH 300-1500 5.82E+03 2.41 0 5.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2019 Ca_Cds-CsCs CsJ-CsCsH 300-1500 4.67E+03 2.41 0 4.08 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2020 Ca_Cds-CsCs CsJ-CsCsCs 300-1500 3.46E+03 2.41 0 2.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2021 Ca_Cds-CsCs CsJ-CdHH 300-1500 6.05E+04 2.41 0 12.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2022 Ca_Cds-CsCs CsJ-CdCsH 300-1500 1.05E+04 2.41 0 11.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2023 Ca_Cds-CsCs CsJ-CdCsCs 300-1500 1.36E+03 2.41 0 10.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2024 Ca_Cds-CsCs CsJ-CdCdH 300-1500 2.12E+04 2.41 0 16.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2025 Ca_Cds-CsCs CsJ-CdCdCs 300-1500 7.25E+03 2.41 0 16.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2026 Ca_Cds-CsCs CsJ-CbHH 300-1500 2.80E+04 2.41 0 9.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2027 Ca_Cds-CsCs CsJ-CbCsH 300-1500 6.89E+03 2.41 0 9.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2028 Ca_Cds-CsCs CsJ-CbCsCs 300-1500 1.10E+03 2.41 0 8.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2029 Ca_Cds-CsCs CsJ-CtHH 300-1500 2.59E+04 2.41 0 9.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2030 Ca_Cds-CsCs CsJ-CtCsH 300-1500 5.84E+03 2.41 0 9.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2031 Ca_Cds-CsCs CsJ-CtCsCs 300-1500 1.49E+03 2.41 0 8.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2032 Ca_Cds-CsCs CdsJ-H 300-1500 3.92E+04 2.41 0 2.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2033 Ca_Cds-CsCs CdsJ-Cs 300-1500 2.08E+04 2.41 0 1.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2034 Ca_Cds-CsCs CbJ 300-1500 6.19E+04 2.41 0 -0.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 + +2035 Ct-H_Ct-H CsJ-HHH 300-1500 6.69E+04 2.41 0 6.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2036 Ct-H_Ct-H CsJ-CsHH 300-1500 6.80E+03 2.41 0 6.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2037 Ct-H_Ct-H CsJ-CsCsH 300-1500 5.45E+03 2.41 0 5.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2038 Ct-H_Ct-H CsJ-CsCsCs 300-1500 4.04E+03 2.41 0 3.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2039 Ct-H_Ct-H CsJ-CdHH 300-1500 7.06E+04 2.41 0 13.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2040 Ct-H_Ct-H CsJ-CdCsH 300-1500 1.23E+04 2.41 0 12.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2041 Ct-H_Ct-H CsJ-CdCsCs 300-1500 1.59E+03 2.41 0 11.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2042 Ct-H_Ct-H CsJ-CdCdH 300-1500 2.48E+04 2.41 0 17.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2043 Ct-H_Ct-H CsJ-CdCdCs 300-1500 8.47E+03 2.41 0 17.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2044 Ct-H_Ct-H CsJ-CbHH 300-1500 3.28E+04 2.41 0 10.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2045 Ct-H_Ct-H CsJ-CbCsH 300-1500 8.06E+03 2.41 0 10.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2046 Ct-H_Ct-H CsJ-CbCsCs 300-1500 1.29E+03 2.41 0 9.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2047 Ct-H_Ct-H CsJ-CtHH 300-1500 3.03E+04 2.41 0 10.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2048 Ct-H_Ct-H CsJ-CtCsH 300-1500 6.83E+03 2.41 0 10.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2049 Ct-H_Ct-H CsJ-CtCsCs 300-1500 1.74E+03 2.41 0 9.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2050 Ct-H_Ct-H CdsJ-H 300-1500 4.58E+04 2.41 0 2.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2051 Ct-H_Ct-H CdsJ-Cs 300-1500 2.43E+04 2.41 0 2.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2052 Ct-H_Ct-H CbJ 300-1500 7.23E+04 2.41 0 0.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2053 Ct-H_Ct-Cs CsJ-HHH 300-1500 1.78E+05 2.41 0 7.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2054 Ct-H_Ct-Cs CsJ-CsHH 300-1500 1.81E+04 2.41 0 6.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2055 Ct-H_Ct-Cs CsJ-CsCsH 300-1500 1.45E+04 2.41 0 5.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2056 Ct-H_Ct-Cs CsJ-CsCsCs 300-1500 1.07E+04 2.41 0 4.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2057 Ct-H_Ct-Cs CsJ-CdHH 300-1500 1.88E+05 2.41 0 13.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2058 Ct-H_Ct-Cs CsJ-CdCsH 300-1500 3.27E+04 2.41 0 13.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2059 Ct-H_Ct-Cs CsJ-CdCsCs 300-1500 4.22E+03 2.41 0 12.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2060 Ct-H_Ct-Cs CsJ-CdCdH 300-1500 6.59E+04 2.41 0 18.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2061 Ct-H_Ct-Cs CsJ-CdCdCs 300-1500 2.25E+04 2.41 0 17.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2062 Ct-H_Ct-Cs CsJ-CbHH 300-1500 8.70E+04 2.41 0 11.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2063 Ct-H_Ct-Cs CsJ-CbCsH 300-1500 2.14E+04 2.41 0 10.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2064 Ct-H_Ct-Cs CsJ-CbCsCs 300-1500 3.42E+03 2.41 0 9.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2065 Ct-H_Ct-Cs CsJ-CtHH 300-1500 8.04E+04 2.41 0 10.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2066 Ct-H_Ct-Cs CsJ-CtCsH 300-1500 1.81E+04 2.41 0 10.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2067 Ct-H_Ct-Cs CsJ-CtCsCs 300-1500 4.62E+03 2.41 0 9.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2068 Ct-H_Ct-Cs CdsJ-H 300-1500 1.22E+05 2.41 0 3.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2069 Ct-H_Ct-Cs CdsJ-Cs 300-1500 6.45E+04 2.41 0 3.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2070 Ct-H_Ct-Cs CbJ 300-1500 1.92E+05 2.41 0 0.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2071 Ct-H_Ct-Cd CsJ-HHH 300-1500 2.17E+04 2.41 0 3.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2072 Ct-H_Ct-Cd CsJ-CsHH 300-1500 2.21E+03 2.41 0 3.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2073 Ct-H_Ct-Cd CsJ-CsCsH 300-1500 1.77E+03 2.41 0 2.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2074 Ct-H_Ct-Cd CsJ-CsCsCs 300-1500 1.31E+03 2.41 0 0.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2075 Ct-H_Ct-Cd CsJ-CdHH 300-1500 2.29E+04 2.41 0 10.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2076 Ct-H_Ct-Cd CsJ-CdCsH 300-1500 4.00E+03 2.41 0 10.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2077 Ct-H_Ct-Cd CsJ-CdCsCs 300-1500 5.17E+02 2.41 0 9.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2078 Ct-H_Ct-Cd CsJ-CdCdH 300-1500 8.06E+03 2.41 0 14.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2079 Ct-H_Ct-Cd CsJ-CdCdCs 300-1500 2.75E+03 2.41 0 14.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2080 Ct-H_Ct-Cd CsJ-CbHH 300-1500 1.06E+04 2.41 0 7.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2081 Ct-H_Ct-Cd CsJ-CbCsH 300-1500 2.62E+03 2.41 0 7.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2082 Ct-H_Ct-Cd CsJ-CbCsCs 300-1500 4.19E+02 2.41 0 6.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2083 Ct-H_Ct-Cd CsJ-CtHH 300-1500 9.83E+03 2.41 0 7.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2084 Ct-H_Ct-Cd CsJ-CtCsH 300-1500 2.22E+03 2.41 0 7.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2085 Ct-H_Ct-Cd CsJ-CtCsCs 300-1500 5.66E+02 2.41 0 6.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2086 Ct-H_Ct-Cd CdsJ-H 300-1500 1.49E+04 2.41 0 0.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2087 Ct-H_Ct-Cd CdsJ-Cs 300-1500 7.89E+03 2.41 0 -0.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2088 Ct-H_Ct-Cd CbJ 300-1500 2.35E+04 2.41 0 -2.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2089 Ct-H_Ct-Ct CsJ-HHH 300-1500 2.89E+05 2.41 0 3.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2090 Ct-H_Ct-Ct CsJ-CsHH 300-1500 2.93E+04 2.41 0 2.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2091 Ct-H_Ct-Ct CsJ-CsCsH 300-1500 2.35E+04 2.41 0 1.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2092 Ct-H_Ct-Ct CsJ-CsCsCs 300-1500 1.74E+04 2.41 0 0.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2093 Ct-H_Ct-Ct CsJ-CdHH 300-1500 3.05E+05 2.41 0 9.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2094 Ct-H_Ct-Ct CsJ-CdCsH 300-1500 5.31E+04 2.41 0 9.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2095 Ct-H_Ct-Ct CsJ-CdCsCs 300-1500 6.86E+03 2.41 0 8.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2096 Ct-H_Ct-Ct CsJ-CdCdH 300-1500 1.07E+05 2.41 0 14.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2097 Ct-H_Ct-Ct CsJ-CdCdCs 300-1500 3.65E+04 2.41 0 14.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2098 Ct-H_Ct-Ct CsJ-CbHH 300-1500 1.41E+05 2.41 0 7.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2099 Ct-H_Ct-Ct CsJ-CbCsH 300-1500 3.47E+04 2.41 0 6.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2100 Ct-H_Ct-Ct CsJ-CbCsCs 300-1500 5.56E+03 2.41 0 6.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2101 Ct-H_Ct-Ct CsJ-CtHH 300-1500 1.31E+05 2.41 0 7.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2102 Ct-H_Ct-Ct CsJ-CtCsH 300-1500 2.94E+04 2.41 0 6.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2103 Ct-H_Ct-Ct CsJ-CtCsCs 300-1500 7.51E+03 2.41 0 5.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2104 Ct-H_Ct-Ct CdsJ-H 300-1500 1.97E+05 2.41 0 -0.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2105 Ct-H_Ct-Ct CdsJ-Cs 300-1500 1.05E+05 2.41 0 -0.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2106 Ct-H_Ct-Ct CbJ 300-1500 3.12E+05 2.41 0 -2.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2107 Ct-Cs_Ct-H CsJ-HHH 300-1500 1.38E+05 2.41 0 8.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2108 Ct-Cs_Ct-H CsJ-CsHH 300-1500 1.40E+04 2.41 0 8.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2109 Ct-Cs_Ct-H CsJ-CsCsH 300-1500 1.13E+04 2.41 0 7.04 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2110 Ct-Cs_Ct-H CsJ-CsCsCs 300-1500 8.35E+03 2.41 0 5.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2111 Ct-Cs_Ct-H CsJ-CdHH 300-1500 1.46E+05 2.41 0 15.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2112 Ct-Cs_Ct-H CsJ-CdCsH 300-1500 2.54E+04 2.41 0 14.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2113 Ct-Cs_Ct-H CsJ-CdCsCs 300-1500 3.29E+03 2.41 0 13.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2114 Ct-Cs_Ct-H CsJ-CdCdH 300-1500 5.13E+04 2.41 0 19.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2115 Ct-Cs_Ct-H CsJ-CdCdCs 300-1500 1.75E+04 2.41 0 19.45 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2116 Ct-Cs_Ct-H CsJ-CbHH 300-1500 6.77E+04 2.41 0 12.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2117 Ct-Cs_Ct-H CsJ-CbCsH 300-1500 1.66E+04 2.41 0 12.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2118 Ct-Cs_Ct-H CsJ-CbCsCs 300-1500 2.66E+03 2.41 0 11.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2119 Ct-Cs_Ct-H CsJ-CtHH 300-1500 6.26E+04 2.41 0 12.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2120 Ct-Cs_Ct-H CsJ-CtCsH 300-1500 1.41E+04 2.41 0 12.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2121 Ct-Cs_Ct-H CsJ-CtCsCs 300-1500 3.60E+03 2.41 0 11.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2122 Ct-Cs_Ct-H CdsJ-H 300-1500 9.46E+04 2.41 0 4.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2123 Ct-Cs_Ct-H CdsJ-Cs 300-1500 5.02E+04 2.41 0 4.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2124 Ct-Cs_Ct-H CbJ 300-1500 1.50E+05 2.41 0 2.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2125 Ct-Cs_Ct-Cs CsJ-HHH 300-1500 3.67E+05 2.41 0 9.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2126 Ct-Cs_Ct-Cs CsJ-CsHH 300-1500 3.73E+04 2.41 0 8.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2127 Ct-Cs_Ct-Cs CsJ-CsCsH 300-1500 2.99E+04 2.41 0 7.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2128 Ct-Cs_Ct-Cs CsJ-CsCsCs 300-1500 2.22E+04 2.41 0 6.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2129 Ct-Cs_Ct-Cs CsJ-CdHH 300-1500 3.88E+05 2.41 0 15.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2130 Ct-Cs_Ct-Cs CsJ-CdCsH 300-1500 6.75E+04 2.41 0 15.28 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2131 Ct-Cs_Ct-Cs CsJ-CdCsCs 300-1500 8.73E+03 2.41 0 14.31 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2132 Ct-Cs_Ct-Cs CsJ-CdCdH 300-1500 1.36E+05 2.41 0 20.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2133 Ct-Cs_Ct-Cs CsJ-CdCdCs 300-1500 4.65E+04 2.41 0 19.88 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2134 Ct-Cs_Ct-Cs CsJ-CbHH 300-1500 1.80E+05 2.41 0 13.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2135 Ct-Cs_Ct-Cs CsJ-CbCsH 300-1500 4.42E+04 2.41 0 12.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2136 Ct-Cs_Ct-Cs CsJ-CbCsCs 300-1500 7.07E+03 2.41 0 11.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2137 Ct-Cs_Ct-Cs CsJ-CtHH 300-1500 1.66E+05 2.41 0 12.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2138 Ct-Cs_Ct-Cs CsJ-CtCsH 300-1500 3.75E+04 2.41 0 12.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2139 Ct-Cs_Ct-Cs CsJ-CtCsCs 300-1500 9.56E+03 2.41 0 11.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2140 Ct-Cs_Ct-Cs CdsJ-H 300-1500 2.51E+05 2.41 0 5.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2141 Ct-Cs_Ct-Cs CdsJ-Cs 300-1500 1.33E+05 2.41 0 5.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2142 Ct-Cs_Ct-Cs CbJ 300-1500 3.97E+05 2.41 0 3.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2143 Ct-Cs_Ct-Cd CsJ-HHH 300-1500 4.49E+04 2.41 0 5.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2144 Ct-Cs_Ct-Cd CsJ-CsHH 300-1500 4.56E+03 2.41 0 5.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2145 Ct-Cs_Ct-Cd CsJ-CsCsH 300-1500 3.66E+03 2.41 0 4.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2146 Ct-Cs_Ct-Cd CsJ-CsCsCs 300-1500 2.71E+03 2.41 0 2.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2147 Ct-Cs_Ct-Cd CsJ-CdHH 300-1500 4.74E+04 2.41 0 12.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2148 Ct-Cs_Ct-Cd CsJ-CdCsH 300-1500 8.26E+03 2.41 0 12.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2149 Ct-Cs_Ct-Cd CsJ-CdCsCs 300-1500 1.07E+03 2.41 0 11.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2150 Ct-Cs_Ct-Cd CsJ-CdCdH 300-1500 1.67E+04 2.41 0 16.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2151 Ct-Cs_Ct-Cd CsJ-CdCdCs 300-1500 5.68E+03 2.41 0 16.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2152 Ct-Cs_Ct-Cd CsJ-CbHH 300-1500 2.20E+04 2.41 0 9.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2153 Ct-Cs_Ct-Cd CsJ-CbCsH 300-1500 5.41E+03 2.41 0 9.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2154 Ct-Cs_Ct-Cd CsJ-CbCsCs 300-1500 8.65E+02 2.41 0 8.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2155 Ct-Cs_Ct-Cd CsJ-CtHH 300-1500 2.03E+04 2.41 0 9.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2156 Ct-Cs_Ct-Cd CsJ-CtCsH 300-1500 4.58E+03 2.41 0 9.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2157 Ct-Cs_Ct-Cd CsJ-CtCsCs 300-1500 1.17E+03 2.41 0 8.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2158 Ct-Cs_Ct-Cd CdsJ-H 300-1500 3.07E+04 2.41 0 2.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2159 Ct-Cs_Ct-Cd CdsJ-Cs 300-1500 1.63E+04 2.41 0 1.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2160 Ct-Cs_Ct-Cd CbJ 300-1500 4.86E+04 2.41 0 -0.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2161 Ct-Cs_Ct-Ct CsJ-HHH 300-1500 5.97E+05 2.41 0 5.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2162 Ct-Cs_Ct-Ct CsJ-CsHH 300-1500 6.06E+04 2.41 0 4.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2163 Ct-Cs_Ct-Ct CsJ-CsCsH 300-1500 4.86E+04 2.41 0 3.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2164 Ct-Cs_Ct-Ct CsJ-CsCsCs 300-1500 3.60E+04 2.41 0 2.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2165 Ct-Cs_Ct-Ct CsJ-CdHH 300-1500 6.30E+05 2.41 0 11.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2166 Ct-Cs_Ct-Ct CsJ-CdCsH 300-1500 1.10E+05 2.41 0 11.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2167 Ct-Cs_Ct-Ct CsJ-CdCsCs 300-1500 1.42E+04 2.41 0 10.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2168 Ct-Cs_Ct-Ct CsJ-CdCdH 300-1500 2.21E+05 2.41 0 16.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2169 Ct-Cs_Ct-Ct CsJ-CdCdCs 300-1500 7.55E+04 2.41 0 16.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2170 Ct-Cs_Ct-Ct CsJ-CbHH 300-1500 2.92E+05 2.41 0 9.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2171 Ct-Cs_Ct-Ct CsJ-CbCsH 300-1500 7.18E+04 2.41 0 8.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2172 Ct-Cs_Ct-Ct CsJ-CbCsCs 300-1500 1.15E+04 2.41 0 8.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2173 Ct-Cs_Ct-Ct CsJ-CtHH 300-1500 2.70E+05 2.41 0 9.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2174 Ct-Cs_Ct-Ct CsJ-CtCsH 300-1500 6.08E+04 2.41 0 8.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2175 Ct-Cs_Ct-Ct CsJ-CtCsCs 300-1500 1.55E+04 2.41 0 7.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2176 Ct-Cs_Ct-Ct CdsJ-H 300-1500 4.08E+05 2.41 0 1.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2177 Ct-Cs_Ct-Ct CdsJ-Cs 300-1500 2.16E+05 2.41 0 1.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2178 Ct-Cs_Ct-Ct CbJ 300-1500 6.45E+05 2.41 0 -0.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2179 Ct-Cd_Ct-H CsJ-HHH 300-1500 3.69E+04 2.41 0 8.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2180 Ct-Cd_Ct-H CsJ-CsHH 300-1500 3.75E+03 2.41 0 8.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2181 Ct-Cd_Ct-H CsJ-CsCsH 300-1500 3.01E+03 2.41 0 6.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2182 Ct-Cd_Ct-H CsJ-CsCsCs 300-1500 2.23E+03 2.41 0 5.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2183 Ct-Cd_Ct-H CsJ-CdHH 300-1500 3.90E+04 2.41 0 14.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2184 Ct-Cd_Ct-H CsJ-CdCsH 300-1500 6.79E+03 2.41 0 14.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2185 Ct-Cd_Ct-H CsJ-CdCsCs 300-1500 8.78E+02 2.41 0 13.71 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2186 Ct-Cd_Ct-H CsJ-CdCdH 300-1500 1.37E+04 2.41 0 19.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2187 Ct-Cd_Ct-H CsJ-CdCdCs 300-1500 4.67E+03 2.41 0 19.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2188 Ct-Cd_Ct-H CsJ-CbHH 300-1500 1.81E+04 2.41 0 12.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2189 Ct-Cd_Ct-H CsJ-CbCsH 300-1500 4.44E+03 2.41 0 11.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2190 Ct-Cd_Ct-H CsJ-CbCsCs 300-1500 7.11E+02 2.41 0 11.36 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2191 Ct-Cd_Ct-H CsJ-CtHH 300-1500 1.67E+04 2.41 0 12.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2192 Ct-Cd_Ct-H CsJ-CtCsH 300-1500 3.77E+03 2.41 0 11.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2193 Ct-Cd_Ct-H CsJ-CtCsCs 300-1500 9.61E+02 2.41 0 11.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2194 Ct-Cd_Ct-H CdsJ-H 300-1500 2.53E+04 2.41 0 4.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2195 Ct-Cd_Ct-H CdsJ-Cs 300-1500 1.34E+04 2.41 0 4.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2196 Ct-Cd_Ct-H CbJ 300-1500 3.99E+04 2.41 0 2.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2197 Ct-Cd_Ct-Cs CsJ-HHH 300-1500 9.81E+04 2.41 0 9.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2198 Ct-Cd_Ct-Cs CsJ-CsHH 300-1500 9.96E+03 2.41 0 8.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2199 Ct-Cd_Ct-Cs CsJ-CsCsH 300-1500 7.99E+03 2.41 0 7.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2200 Ct-Cd_Ct-Cs CsJ-CsCsCs 300-1500 5.92E+03 2.41 0 5.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2201 Ct-Cd_Ct-Cs CsJ-CdHH 300-1500 1.03E+05 2.41 0 15.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2202 Ct-Cd_Ct-Cs CsJ-CdCsH 300-1500 1.80E+04 2.41 0 15.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2203 Ct-Cd_Ct-Cs CsJ-CdCsCs 300-1500 2.33E+03 2.41 0 14.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2204 Ct-Cd_Ct-Cs CsJ-CdCdH 300-1500 3.63E+04 2.41 0 19.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2205 Ct-Cd_Ct-Cs CsJ-CdCdCs 300-1500 1.24E+04 2.41 0 19.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2206 Ct-Cd_Ct-Cs CsJ-CbHH 300-1500 4.80E+04 2.41 0 13.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2207 Ct-Cd_Ct-Cs CsJ-CbCsH 300-1500 1.18E+04 2.41 0 12.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2208 Ct-Cd_Ct-Cs CsJ-CbCsCs 300-1500 1.89E+03 2.41 0 11.79 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2209 Ct-Cd_Ct-Cs CsJ-CtHH 300-1500 4.44E+04 2.41 0 12.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2210 Ct-Cd_Ct-Cs CsJ-CtCsH 300-1500 1.00E+04 2.41 0 12.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2211 Ct-Cd_Ct-Cs CsJ-CtCsCs 300-1500 2.55E+03 2.41 0 11.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2212 Ct-Cd_Ct-Cs CdsJ-H 300-1500 6.71E+04 2.41 0 5.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2213 Ct-Cd_Ct-Cs CdsJ-Cs 300-1500 3.56E+04 2.41 0 5.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2214 Ct-Cd_Ct-Cs CbJ 300-1500 1.06E+05 2.41 0 2.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2215 Ct-Cd_Ct-Cd CsJ-HHH 300-1500 1.20E+04 2.41 0 5.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2216 Ct-Cd_Ct-Cd CsJ-CsHH 300-1500 1.22E+03 2.41 0 5.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2217 Ct-Cd_Ct-Cd CsJ-CsCsH 300-1500 9.77E+02 2.41 0 4.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2218 Ct-Cd_Ct-Cd CsJ-CsCsCs 300-1500 7.24E+02 2.41 0 2.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2219 Ct-Cd_Ct-Cd CsJ-CdHH 300-1500 1.27E+04 2.41 0 12.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2220 Ct-Cd_Ct-Cd CsJ-CdCsH 300-1500 2.20E+03 2.41 0 11.87 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2221 Ct-Cd_Ct-Cd CsJ-CdCsCs 300-1500 2.85E+02 2.41 0 10.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2222 Ct-Cd_Ct-Cd CsJ-CdCdH 300-1500 4.45E+03 2.41 0 16.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2223 Ct-Cd_Ct-Cd CsJ-CdCdCs 300-1500 1.52E+03 2.41 0 16.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2224 Ct-Cd_Ct-Cd CsJ-CbHH 300-1500 5.87E+03 2.41 0 9.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2225 Ct-Cd_Ct-Cd CsJ-CbCsH 300-1500 1.44E+03 2.41 0 9.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2226 Ct-Cd_Ct-Cd CsJ-CbCsCs 300-1500 2.31E+02 2.41 0 8.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2227 Ct-Cd_Ct-Cd CsJ-CtHH 300-1500 5.43E+03 2.41 0 9.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2228 Ct-Cd_Ct-Cd CsJ-CtCsH 300-1500 1.22E+03 2.41 0 9.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2229 Ct-Cd_Ct-Cd CsJ-CtCsCs 300-1500 3.12E+02 2.41 0 8.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2230 Ct-Cd_Ct-Cd CdsJ-H 300-1500 8.21E+03 2.41 0 1.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2231 Ct-Cd_Ct-Cd CdsJ-Cs 300-1500 4.35E+03 2.41 0 1.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2232 Ct-Cd_Ct-Cd CbJ 300-1500 1.30E+04 2.41 0 -0.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2233 Ct-Cd_Ct-Ct CsJ-HHH 300-1500 1.59E+05 2.41 0 5.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2234 Ct-Cd_Ct-Ct CsJ-CsHH 300-1500 1.62E+04 2.41 0 4.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2235 Ct-Cd_Ct-Ct CsJ-CsCsH 300-1500 1.30E+04 2.41 0 3.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2236 Ct-Cd_Ct-Ct CsJ-CsCsCs 300-1500 9.61E+03 2.41 0 2.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2237 Ct-Cd_Ct-Ct CsJ-CdHH 300-1500 1.68E+05 2.41 0 11.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2238 Ct-Cd_Ct-Ct CsJ-CdCsH 300-1500 2.93E+04 2.41 0 11.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2239 Ct-Cd_Ct-Ct CsJ-CdCsCs 300-1500 3.79E+03 2.41 0 10.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2240 Ct-Cd_Ct-Ct CsJ-CdCdH 300-1500 5.90E+04 2.41 0 16.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2241 Ct-Cd_Ct-Ct CsJ-CdCdCs 300-1500 2.02E+04 2.41 0 15.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2242 Ct-Cd_Ct-Ct CsJ-CbHH 300-1500 7.79E+04 2.41 0 9.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2243 Ct-Cd_Ct-Ct CsJ-CbCsH 300-1500 1.92E+04 2.41 0 8.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2244 Ct-Cd_Ct-Ct CsJ-CbCsCs 300-1500 3.07E+03 2.41 0 7.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2245 Ct-Cd_Ct-Ct CsJ-CtHH 300-1500 7.20E+04 2.41 0 8.97 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2246 Ct-Cd_Ct-Ct CsJ-CtCsH 300-1500 1.62E+04 2.41 0 8.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2247 Ct-Cd_Ct-Ct CsJ-CtCsCs 300-1500 4.14E+03 2.41 0 7.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2248 Ct-Cd_Ct-Ct CdsJ-H 300-1500 1.09E+05 2.41 0 1.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2249 Ct-Cd_Ct-Ct CdsJ-Cs 300-1500 5.78E+04 2.41 0 1.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2250 Ct-Cd_Ct-Ct CbJ 300-1500 1.72E+05 2.41 0 -0.96 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2251 Ct-Ct_Ct-H CsJ-HHH 300-1500 1.02E+05 2.41 0 8.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2252 Ct-Ct_Ct-H CsJ-CsHH 300-1500 1.04E+04 2.41 0 7.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2253 Ct-Ct_Ct-H CsJ-CsCsH 300-1500 8.34E+03 2.41 0 6.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2254 Ct-Ct_Ct-H CsJ-CsCsCs 300-1500 6.18E+03 2.41 0 5.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2255 Ct-Ct_Ct-H CsJ-CdHH 300-1500 1.08E+05 2.41 0 14.62 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2256 Ct-Ct_Ct-H CsJ-CdCsH 300-1500 1.88E+04 2.41 0 14.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2257 Ct-Ct_Ct-H CsJ-CdCsCs 300-1500 2.43E+03 2.41 0 13.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2258 Ct-Ct_Ct-H CsJ-CdCdH 300-1500 3.79E+04 2.41 0 19.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2259 Ct-Ct_Ct-H CsJ-CdCdCs 300-1500 1.30E+04 2.41 0 18.98 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2260 Ct-Ct_Ct-H CsJ-CbHH 300-1500 5.01E+04 2.41 0 12.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2261 Ct-Ct_Ct-H CsJ-CbCsH 300-1500 1.23E+04 2.41 0 11.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2262 Ct-Ct_Ct-H CsJ-CbCsCs 300-1500 1.97E+03 2.41 0 11.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2263 Ct-Ct_Ct-H CsJ-CtHH 300-1500 4.63E+04 2.41 0 12.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2264 Ct-Ct_Ct-H CsJ-CtCsH 300-1500 1.04E+04 2.41 0 11.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2265 Ct-Ct_Ct-H CsJ-CtCsCs 300-1500 2.66E+03 2.41 0 10.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2266 Ct-Ct_Ct-H CdsJ-H 300-1500 7.00E+04 2.41 0 4.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2267 Ct-Ct_Ct-H CdsJ-Cs 300-1500 3.71E+04 2.41 0 4.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2268 Ct-Ct_Ct-H CbJ 300-1500 1.11E+05 2.41 0 2.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2269 Ct-Ct_Ct-Cs CsJ-HHH 300-1500 2.72E+05 2.41 0 8.76 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2270 Ct-Ct_Ct-Cs CsJ-CsHH 300-1500 2.76E+04 2.41 0 8.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2271 Ct-Ct_Ct-Cs CsJ-CsCsH 300-1500 2.21E+04 2.41 0 7.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2272 Ct-Ct_Ct-Cs CsJ-CsCsCs 300-1500 1.64E+04 2.41 0 5.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2273 Ct-Ct_Ct-Cs CsJ-CdHH 300-1500 2.87E+05 2.41 0 15.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2274 Ct-Ct_Ct-Cs CsJ-CdCsH 300-1500 5.00E+04 2.41 0 14.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2275 Ct-Ct_Ct-Cs CsJ-CdCsCs 300-1500 6.46E+03 2.41 0 13.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2276 Ct-Ct_Ct-Cs CsJ-CdCdH 300-1500 1.01E+05 2.41 0 19.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2277 Ct-Ct_Ct-Cs CsJ-CdCdCs 300-1500 3.44E+04 2.41 0 19.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2278 Ct-Ct_Ct-Cs CsJ-CbHH 300-1500 1.33E+05 2.41 0 12.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2279 Ct-Ct_Ct-Cs CsJ-CbCsH 300-1500 3.27E+04 2.41 0 12.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2280 Ct-Ct_Ct-Cs CsJ-CbCsCs 300-1500 5.23E+03 2.41 0 11.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2281 Ct-Ct_Ct-Cs CsJ-CtHH 300-1500 1.23E+05 2.41 0 12.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2282 Ct-Ct_Ct-Cs CsJ-CtCsH 300-1500 2.77E+04 2.41 0 12.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2283 Ct-Ct_Ct-Cs CsJ-CtCsCs 300-1500 7.07E+03 2.41 0 11.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2284 Ct-Ct_Ct-Cs CdsJ-H 300-1500 1.86E+05 2.41 0 4.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2285 Ct-Ct_Ct-Cs CdsJ-Cs 300-1500 9.86E+04 2.41 0 4.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2286 Ct-Ct_Ct-Cs CbJ 300-1500 2.94E+05 2.41 0 2.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2287 Ct-Ct_Ct-Cd CsJ-HHH 300-1500 3.33E+04 2.41 0 5.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2288 Ct-Ct_Ct-Cd CsJ-CsHH 300-1500 3.38E+03 2.41 0 4.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2289 Ct-Ct_Ct-Cd CsJ-CsCsH 300-1500 2.71E+03 2.41 0 3.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2290 Ct-Ct_Ct-Cd CsJ-CsCsCs 300-1500 2.01E+03 2.41 0 2.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2291 Ct-Ct_Ct-Cd CsJ-CdHH 300-1500 3.51E+04 2.41 0 11.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2292 Ct-Ct_Ct-Cd CsJ-CdCsH 300-1500 6.11E+03 2.41 0 11.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2293 Ct-Ct_Ct-Cd CsJ-CdCsCs 300-1500 7.90E+02 2.41 0 10.59 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2294 Ct-Ct_Ct-Cd CsJ-CdCdH 300-1500 1.23E+04 2.41 0 16.35 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2295 Ct-Ct_Ct-Cd CsJ-CdCdCs 300-1500 4.21E+03 2.41 0 16.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2296 Ct-Ct_Ct-Cd CsJ-CbHH 300-1500 1.63E+04 2.41 0 9.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2297 Ct-Ct_Ct-Cd CsJ-CbCsH 300-1500 4.00E+03 2.41 0 8.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2298 Ct-Ct_Ct-Cd CsJ-CbCsCs 300-1500 6.40E+02 2.41 0 8.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2299 Ct-Ct_Ct-Cd CsJ-CtHH 300-1500 1.50E+04 2.41 0 9.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2300 Ct-Ct_Ct-Cd CsJ-CtCsH 300-1500 3.39E+03 2.41 0 8.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2301 Ct-Ct_Ct-Cd CsJ-CtCsCs 300-1500 8.65E+02 2.41 0 8.09 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2302 Ct-Ct_Ct-Cd CdsJ-H 300-1500 2.27E+04 2.41 0 1.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2303 Ct-Ct_Ct-Cd CdsJ-Cs 300-1500 1.21E+04 2.41 0 1.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2304 Ct-Ct_Ct-Cd CbJ 300-1500 3.59E+04 2.41 0 -0.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2305 Ct-Ct_Ct-Ct CsJ-HHH 300-1500 4.41E+05 2.41 0 4.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2306 Ct-Ct_Ct-Ct CsJ-CsHH 300-1500 4.48E+04 2.41 0 4.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2307 Ct-Ct_Ct-Ct CsJ-CsCsH 300-1500 3.60E+04 2.41 0 3.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2308 Ct-Ct_Ct-Ct CsJ-CsCsCs 300-1500 2.66E+04 2.41 0 1.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2309 Ct-Ct_Ct-Ct CsJ-CdHH 300-1500 4.66E+05 2.41 0 11.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2310 Ct-Ct_Ct-Ct CsJ-CdCsH 300-1500 8.12E+04 2.41 0 11.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2311 Ct-Ct_Ct-Ct CsJ-CdCsCs 300-1500 1.05E+04 2.41 0 10.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2312 Ct-Ct_Ct-Ct CsJ-CdCdH 300-1500 1.64E+05 2.41 0 15.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2313 Ct-Ct_Ct-Ct CsJ-CdCdCs 300-1500 5.59E+04 2.41 0 15.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2314 Ct-Ct_Ct-Ct CsJ-CbHH 300-1500 2.16E+05 2.41 0 8.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2315 Ct-Ct_Ct-Ct CsJ-CbCsH 300-1500 5.31E+04 2.41 0 8.22 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2316 Ct-Ct_Ct-Ct CsJ-CbCsCs 300-1500 8.50E+03 2.41 0 7.68 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2317 Ct-Ct_Ct-Ct CsJ-CtHH 300-1500 2.00E+05 2.41 0 8.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2318 Ct-Ct_Ct-Ct CsJ-CtCsH 300-1500 4.50E+04 2.41 0 8.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2319 Ct-Ct_Ct-Ct CsJ-CtCsCs 300-1500 1.15E+04 2.41 0 7.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2320 Ct-Ct_Ct-Ct CdsJ-H 300-1500 3.02E+05 2.41 0 1.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2321 Ct-Ct_Ct-Ct CdsJ-Cs 300-1500 1.60E+05 2.41 0 0.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2322 Ct-Ct_Ct-Ct CbJ 300-1500 4.77E+05 2.41 0 -1.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 + +2323 Cds-HH_Cds-HH HJ 300-1500 2.31E+08 1.64 0 1.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2324 Cds-HH_Cds-CsH HJ 300-1500 2.48E+08 1.64 0 0.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2325 Cds-HH_Cds-CsCs HJ 300-1500 2.88E+08 1.64 0 -0.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2326 Cds-HH_Cds-CdH HJ 300-1500 2.31E+08 1.64 0 -0.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2327 Cds-HH_Cds-CdCs HJ 300-1500 2.58E+08 1.64 0 -0.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2328 Cds-HH_Cds-CdCd HJ 300-1500 2.48E+08 1.64 0 -1.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2329 Cds-HH_Cds-CtH HJ 300-1500 2.23E+08 1.64 0 -0.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2330 Cds-HH_Cds-CtCs HJ 300-1500 2.56E+08 1.64 0 -0.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2331 Cds-HH_Cds-CdCt HJ 300-1500 7.57E+07 1.64 0 -1.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2332 Cds-HH_Cds-CtCt HJ 300-1500 2.25E+08 1.64 0 -0.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2333 Cds-HH_Cds-CbH HJ 300-1500 6.00E+07 1.64 0 1.55 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2334 Cds-HH_Cds-CbCs HJ 300-1500 1.77E+08 1.64 0 1.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2335 Cds-HH_Ca HJ 300-1500 2.09E+08 1.64 0 1.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2336 Cds-CsH_Cds-HH HJ 300-1500 1.36E+08 1.64 0 1.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2337 Cds-CsH_Cds-CsH HJ 300-1500 1.46E+08 1.64 0 1.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2338 Cds-CsH_Cds-CsCs HJ 300-1500 1.69E+08 1.64 0 0.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2339 Cds-CsH_Cds-CdH HJ 300-1500 1.35E+08 1.64 0 0.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2340 Cds-CsH_Cds-CdCs HJ 300-1500 1.52E+08 1.64 0 0.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2341 Cds-CsH_Cds-CdCd HJ 300-1500 1.46E+08 1.64 0 -0.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2342 Cds-CsH_Cds-CtH HJ 300-1500 1.31E+08 1.64 0 0.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2343 Cds-CsH_Cds-CtCs HJ 300-1500 1.50E+08 1.64 0 0.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2344 Cds-CsH_Cds-CdCt HJ 300-1500 4.44E+07 1.64 0 -0.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2345 Cds-CsH_Cds-CtCt HJ 300-1500 1.32E+08 1.64 0 0.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2346 Cds-CsH_Cds-CbH HJ 300-1500 3.52E+07 1.64 0 2.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2347 Cds-CsH_Cds-CbCs HJ 300-1500 1.04E+08 1.64 0 1.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2348 Cds-CsH_Ca HJ 300-1500 1.23E+08 1.64 0 2.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2349 Cds-CsCs_Cds-HH HJ 300-1500 7.20E+07 1.64 0 2.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2350 Cds-CsCs_Cds-CsH HJ 300-1500 7.72E+07 1.64 0 2.17 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2351 Cds-CsCs_Cds-CsCs HJ 300-1500 8.96E+07 1.64 0 1.65 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2352 Cds-CsCs_Cds-CdH HJ 300-1500 7.17E+07 1.64 0 1.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2353 Cds-CsCs_Cds-CdCs HJ 300-1500 8.03E+07 1.64 0 0.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2354 Cds-CsCs_Cds-CdCd HJ 300-1500 7.71E+07 1.64 0 0.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2355 Cds-CsCs_Cds-CtH HJ 300-1500 6.92E+07 1.64 0 1.46 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2356 Cds-CsCs_Cds-CtCs HJ 300-1500 7.96E+07 1.64 0 1.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2357 Cds-CsCs_Cds-CdCt HJ 300-1500 2.35E+07 1.64 0 0.37 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2358 Cds-CsCs_Cds-CtCt HJ 300-1500 6.98E+07 1.64 0 0.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2359 Cds-CsCs_Cds-CbH HJ 300-1500 1.87E+07 1.64 0 3.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2360 Cds-CsCs_Cds-CbCs HJ 300-1500 5.50E+07 1.64 0 2.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2361 Cds-CsCs_Ca HJ 300-1500 6.51E+07 1.64 0 2.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2362 Cds-CdH_Cds-HH HJ 300-1500 1.62E+08 1.64 0 2.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2363 Cds-CdH_Cds-CsH HJ 300-1500 1.74E+08 1.64 0 1.91 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2364 Cds-CdH_Cds-CsCs HJ 300-1500 2.02E+08 1.64 0 1.39 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2365 Cds-CdH_Cds-CdH HJ 300-1500 1.62E+08 1.64 0 0.92 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2366 Cds-CdH_Cds-CdCs HJ 300-1500 1.81E+08 1.64 0 0.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2367 Cds-CdH_Cds-CdCd HJ 300-1500 1.74E+08 1.64 0 -0.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2368 Cds-CdH_Cds-CtH HJ 300-1500 1.56E+08 1.64 0 1.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2369 Cds-CdH_Cds-CtCs HJ 300-1500 1.79E+08 1.64 0 0.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2370 Cds-CdH_Cds-CdCt HJ 300-1500 5.31E+07 1.64 0 0.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2371 Cds-CdH_Cds-CtCt HJ 300-1500 1.57E+08 1.64 0 0.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2372 Cds-CdH_Cds-CbH HJ 300-1500 4.20E+07 1.64 0 2.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2373 Cds-CdH_Cds-CbCs HJ 300-1500 1.24E+08 1.64 0 2.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2374 Cds-CdH_Ca HJ 300-1500 1.47E+08 1.64 0 2.56 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2375 Cds-CdCs_Cds-HH HJ 300-1500 1.04E+08 1.64 0 3.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2376 Cds-CdCs_Cds-CsH HJ 300-1500 1.11E+08 1.64 0 2.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2377 Cds-CdCs_Cds-CsCs HJ 300-1500 1.29E+08 1.64 0 2.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2378 Cds-CdCs_Cds-CdH HJ 300-1500 1.03E+08 1.64 0 1.67 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2379 Cds-CdCs_Cds-CdCs HJ 300-1500 1.16E+08 1.64 0 1.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2380 Cds-CdCs_Cds-CdCd HJ 300-1500 1.11E+08 1.64 0 0.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2381 Cds-CdCs_Cds-CtH HJ 300-1500 9.97E+07 1.64 0 1.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2382 Cds-CdCs_Cds-CtCs HJ 300-1500 1.15E+08 1.64 0 1.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2383 Cds-CdCs_Cds-CdCt HJ 300-1500 3.39E+07 1.64 0 0.86 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2384 Cds-CdCs_Cds-CtCt HJ 300-1500 1.01E+08 1.64 0 1.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2385 Cds-CdCs_Cds-CbH HJ 300-1500 2.69E+07 1.64 0 3.70 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2386 Cds-CdCs_Cds-CbCs HJ 300-1500 7.92E+07 1.64 0 3.20 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2387 Cds-CdCs_Ca HJ 300-1500 9.38E+07 1.64 0 3.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2388 Cds-CdCd_Cds-HH HJ 300-1500 1.35E+08 1.64 0 3.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2389 Cds-CdCd_Cds-CsH HJ 300-1500 1.45E+08 1.64 0 3.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2390 Cds-CdCd_Cds-CsCs HJ 300-1500 1.68E+08 1.64 0 2.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2391 Cds-CdCd_Cds-CdH HJ 300-1500 1.34E+08 1.64 0 2.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2392 Cds-CdCd_Cds-CdCs HJ 300-1500 1.51E+08 1.64 0 2.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2393 Cds-CdCd_Cds-CdCd HJ 300-1500 1.45E+08 1.64 0 1.38 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2394 Cds-CdCd_Cds-CtH HJ 300-1500 1.30E+08 1.64 0 2.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2395 Cds-CdCd_Cds-CtCs HJ 300-1500 1.49E+08 1.64 0 2.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2396 Cds-CdCd_Cds-CdCt HJ 300-1500 4.41E+07 1.64 0 1.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2397 Cds-CdCd_Cds-CtCt HJ 300-1500 1.31E+08 1.64 0 2.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2398 Cds-CdCd_Cds-CbH HJ 300-1500 3.50E+07 1.64 0 4.33 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2399 Cds-CdCd_Cds-CbCs HJ 300-1500 1.03E+08 1.64 0 3.83 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2400 Cds-CdCd_Ca HJ 300-1500 1.22E+08 1.64 0 3.95 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2401 Cds-CtH_Cds-HH HJ 300-1500 1.49E+08 1.64 0 2.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2402 Cds-CtH_Cds-CsH HJ 300-1500 1.60E+08 1.64 0 2.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2403 Cds-CtH_Cds-CsCs HJ 300-1500 1.85E+08 1.64 0 1.60 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2404 Cds-CtH_Cds-CdH HJ 300-1500 1.48E+08 1.64 0 1.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2405 Cds-CtH_Cds-CdCs HJ 300-1500 1.66E+08 1.64 0 0.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2406 Cds-CtH_Cds-CdCd HJ 300-1500 1.59E+08 1.64 0 0.21 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2407 Cds-CtH_Cds-CtH HJ 300-1500 1.43E+08 1.64 0 1.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2408 Cds-CtH_Cds-CtCs HJ 300-1500 1.65E+08 1.64 0 1.15 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2409 Cds-CtH_Cds-CdCt HJ 300-1500 4.87E+07 1.64 0 0.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2410 Cds-CtH_Cds-CtCt HJ 300-1500 1.44E+08 1.64 0 0.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2411 Cds-CtH_Cds-CbH HJ 300-1500 3.86E+07 1.64 0 3.16 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2412 Cds-CtH_Cds-CbCs HJ 300-1500 1.14E+08 1.64 0 2.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2413 Cds-CtH_Ca HJ 300-1500 1.35E+08 1.64 0 2.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2414 Cds-CtCs_Cds-HH HJ 300-1500 9.17E+07 1.64 0 3.73 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2415 Cds-CtCs_Cds-CsH HJ 300-1500 9.84E+07 1.64 0 3.24 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2416 Cds-CtCs_Cds-CsCs HJ 300-1500 1.14E+08 1.64 0 2.72 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2417 Cds-CtCs_Cds-CdH HJ 300-1500 9.13E+07 1.64 0 2.25 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2418 Cds-CtCs_Cds-CdCs HJ 300-1500 1.02E+08 1.64 0 2.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2419 Cds-CtCs_Cds-CdCd HJ 300-1500 9.83E+07 1.64 0 1.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2420 Cds-CtCs_Cds-CtH HJ 300-1500 8.83E+07 1.64 0 2.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2421 Cds-CtCs_Cds-CtCs HJ 300-1500 1.01E+08 1.64 0 2.26 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2422 Cds-CtCs_Cds-CdCt HJ 300-1500 3.00E+07 1.64 0 1.43 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2423 Cds-CtCs_Cds-CtCt HJ 300-1500 8.90E+07 1.64 0 2.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2424 Cds-CtCs_Cds-CbH HJ 300-1500 2.38E+07 1.64 0 4.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2425 Cds-CtCs_Cds-CbCs HJ 300-1500 7.01E+07 1.64 0 3.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2426 Cds-CtCs_Ca HJ 300-1500 8.30E+07 1.64 0 3.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2427 Cds-CdCt_Cds-HH HJ 300-1500 1.36E+08 1.64 0 4.30 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2428 Cds-CdCt_Cds-CsH HJ 300-1500 1.45E+08 1.64 0 3.81 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2429 Cds-CdCt_Cds-CsCs HJ 300-1500 1.69E+08 1.64 0 3.29 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2430 Cds-CdCt_Cds-CdH HJ 300-1500 1.35E+08 1.64 0 2.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2431 Cds-CdCt_Cds-CdCs HJ 300-1500 1.51E+08 1.64 0 2.58 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2432 Cds-CdCt_Cds-CdCd HJ 300-1500 1.45E+08 1.64 0 1.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2433 Cds-CdCt_Cds-CtH HJ 300-1500 1.30E+08 1.64 0 3.10 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2434 Cds-CdCt_Cds-CtCs HJ 300-1500 1.50E+08 1.64 0 2.84 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2435 Cds-CdCt_Cds-CdCt HJ 300-1500 4.43E+07 1.64 0 2.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2436 Cds-CdCt_Cds-CtCt HJ 300-1500 1.32E+08 1.64 0 2.63 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2437 Cds-CdCt_Cds-CbH HJ 300-1500 3.51E+07 1.64 0 4.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2438 Cds-CdCt_Cds-CbCs HJ 300-1500 1.04E+08 1.64 0 4.34 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2439 Cds-CdCt_Ca HJ 300-1500 1.23E+08 1.64 0 4.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2440 Cds-CtCt_Cds-HH HJ 300-1500 1.27E+08 1.64 0 4.90 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2441 Cds-CtCt_Cds-CsH HJ 300-1500 1.36E+08 1.64 0 4.41 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2442 Cds-CtCt_Cds-CsCs HJ 300-1500 1.58E+08 1.64 0 3.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2443 Cds-CtCt_Cds-CdH HJ 300-1500 1.26E+08 1.64 0 3.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2444 Cds-CtCt_Cds-CdCs HJ 300-1500 1.41E+08 1.64 0 3.18 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2445 Cds-CtCt_Cds-CdCd HJ 300-1500 1.36E+08 1.64 0 2.49 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2446 Cds-CtCt_Cds-CtH HJ 300-1500 1.22E+08 1.64 0 3.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2447 Cds-CtCt_Cds-CtCs HJ 300-1500 1.40E+08 1.64 0 3.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2448 Cds-CtCt_Cds-CdCt HJ 300-1500 4.14E+07 1.64 0 2.61 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2449 Cds-CtCt_Cds-CtCt HJ 300-1500 1.23E+08 1.64 0 3.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2450 Cds-CtCt_Cds-CbH HJ 300-1500 3.28E+07 1.64 0 5.44 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2451 Cds-CtCt_Cds-CbCs HJ 300-1500 9.68E+07 1.64 0 4.94 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2452 Cds-CtCt_Ca HJ 300-1500 1.15E+08 1.64 0 5.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2453 Cds-CbH_Cds-HH HJ 300-1500 4.70E+07 1.64 0 4.53 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2454 Cds-CbH_Cds-CsH HJ 300-1500 5.04E+07 1.64 0 4.03 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2455 Cds-CbH_Cds-CsCs HJ 300-1500 5.85E+07 1.64 0 3.51 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2456 Cds-CbH_Cds-CdH HJ 300-1500 4.68E+07 1.64 0 3.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2457 Cds-CbH_Cds-CdCs HJ 300-1500 5.24E+07 1.64 0 2.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2458 Cds-CbH_Cds-CdCd HJ 300-1500 5.03E+07 1.64 0 2.12 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2459 Cds-CbH_Cds-CtH HJ 300-1500 4.52E+07 1.64 0 3.32 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2460 Cds-CbH_Cds-CtCs HJ 300-1500 5.19E+07 1.64 0 3.06 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2461 Cds-CbH_Cds-CdCt HJ 300-1500 1.54E+07 1.64 0 2.23 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2462 Cds-CbH_Cds-CtCt HJ 300-1500 4.56E+07 1.64 0 2.85 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2463 Cds-CbH_Cds-CbH HJ 300-1500 1.22E+07 1.64 0 5.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2464 Cds-CbH_Cds-CbCs HJ 300-1500 3.59E+07 1.64 0 4.57 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2465 Cds-CbH_Ca HJ 300-1500 4.25E+07 1.64 0 4.69 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2466 Cds-CbCs_Cds-HH HJ 300-1500 6.73E+07 1.64 0 4.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2467 Cds-CbCs_Cds-CsH HJ 300-1500 7.22E+07 1.64 0 3.99 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2468 Cds-CbCs_Cds-CsCs HJ 300-1500 8.37E+07 1.64 0 3.47 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2469 Cds-CbCs_Cds-CdH HJ 300-1500 6.70E+07 1.64 0 3.00 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2470 Cds-CbCs_Cds-CdCs HJ 300-1500 7.51E+07 1.64 0 2.75 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2471 Cds-CbCs_Cds-CdCd HJ 300-1500 7.21E+07 1.64 0 2.07 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2472 Cds-CbCs_Cds-CtH HJ 300-1500 6.48E+07 1.64 0 3.27 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2473 Cds-CbCs_Cds-CtCs HJ 300-1500 7.44E+07 1.64 0 3.01 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2474 Cds-CbCs_Cds-CdCt HJ 300-1500 2.20E+07 1.64 0 2.19 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2475 Cds-CbCs_Cds-CtCt HJ 300-1500 6.53E+07 1.64 0 2.80 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2476 Cds-CbCs_Cds-CbH HJ 300-1500 1.74E+07 1.64 0 5.02 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2477 Cds-CbCs_Cds-CbCs HJ 300-1500 5.14E+07 1.64 0 4.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2478 Cds-CbCs_Ca HJ 300-1500 6.09E+07 1.64 0 4.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 + +2479 Ct-H_Ct-H HJ 300-1500 5.15E+08 1.64 0 2.11 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2480 Ct-H_Ct-Cs HJ 300-1500 1.50E+09 1.64 0 3.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2481 Ct-H_Ct-Cd HJ 300-1500 5.70E+08 1.64 0 1.64 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2482 Ct-H_Ct-Ct HJ 300-1500 4.24E+09 1.64 0 1.48 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2483 Ct-Cs_Ct-H HJ 300-1500 6.92E+08 1.64 0 3.40 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2484 Ct-Cs_Ct-Cs HJ 300-1500 2.02E+09 1.64 0 4.42 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2485 Ct-Cs_Ct-Cd HJ 300-1500 7.66E+08 1.64 0 2.93 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2486 Ct-Cs_Ct-Ct HJ 300-1500 5.71E+09 1.64 0 2.77 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2487 Ct-Cd_Ct-H HJ 300-1500 2.62E+08 1.64 0 3.52 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2488 Ct-Cd_Ct-Cs HJ 300-1500 7.63E+08 1.64 0 4.54 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2489 Ct-Cd_Ct-Cd HJ 300-1500 2.90E+08 1.64 0 3.05 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2490 Ct-Cd_Ct-Ct HJ 300-1500 2.16E+09 1.64 0 2.89 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2491 Ct-Ct_Ct-H HJ 300-1500 8.37E+08 1.64 0 4.13 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2492 Ct-Ct_Ct-Cs HJ 300-1500 2.44E+09 1.64 0 5.14 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2493 Ct-Ct_Ct-Cd HJ 300-1500 9.27E+08 1.64 0 3.66 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2494 Ct-Ct_Ct-Ct HJ 300-1500 6.90E+09 1.64 0 3.50 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 + +2495 Ca_Cds-HH HJ 300-1500 4.42E+08 1.64 0 2.82 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2496 Ca_Cds-CsH HJ 300-1500 5.46E+08 1.64 0 3.78 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2497 Ca_Cds-CsCs HJ 300-1500 3.06E+08 1.64 0 2.74 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 + + +// Addition reactions involving S atoms + +2498 Cds-HH_Sd HJ 300-1500 4.62E+08 1.7 0 0.6 0 0 0 0 1 Aaron Vandeputte GAVs G3 + +2499 Cds-HH_Sd CsJ-HHH 300-1500 1.15E+04 2.8 0 -0.2 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 +2500 Cds-HH_Sd CsJ-CsHH 300-1500 5.57E+02 2.9 0 -2.2 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie +2501 Cds-HH_Sd CsJ-CsCsH 300-1500 1.78E+02 2.9 0 -4.0 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie +2502 Cds-HH_Sd CsJ-CsCsCs 300-1500 1.20E+02 3.0 0 -5.2 0 0 0 0 4 Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie + +2511 Cds-HH_Sd SsJ-H 300-1500 1.46E+04 2.5 0 -1.4 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2512 Cds-HH_Sd SsJ-Cs 300-1500 8.58E+02 2.9 0 -0.9 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2516 Cds-HH_Sd SsJ-Ss 300-1500 3.19E+01 3.0 0 3.0 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2517 Cds-CsH_Sd CsJ-HHH 300-1500 8.71E+02 2.7 0 4.0 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2518 Cds-CsCs_Sd CsJ-HHH 300-1500 1.95E+02 2.6 0 5.4 0 0 0 0 1 Aaron Vandeputte GAVs G3 + +2521 Sd_Cds-HH HJ 300-1500 9.50E+08 1.7 0 -0.7 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2522 Sd_Cds-HH CsJ-HHH 300-1500 3.76E+03 2.9 0 1.0 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2523 Sd_Cds-HH CsJ-CsHH 300-1500 1.69E+02 3.0 0 -1.0 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2524 Sd_Cds-HH CsJ-CsCsH 300-1500 6.44E+01 3.0 0 -2.4 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2525 Sd_Cds-HH CsJ-CsCsCs 300-1500 3.62E+01 3.1 0 -3.2 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2534 Sd_Cds-HH SsJ-H 300-1500 7.22E+03 2.6 0 -6.0 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2535 Sd_Cds-HH SsJ-Cs 300-1500 3.82E+02 3.0 0 -3.4 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2539 Sd_Cds-HH SsJ-Ss 300-1500 1.34E+01 3.3 0 1.5 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2540 Sd_Cds-CsH CsJ-HHH 300-1500 5.36E+03 2.8 0 1.7 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2541 Sd_Cds-CsCs CsJ-HHH 300-1500 5.29E+03 2.7 0 2.1 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2542 Sd_Cds-CdH CsJ-HHH 300-1500 1.65E+03 3.2 0 1.0 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2543 Sd_Cds-CdCs CsJ-HHH 300-1500 1.68E+03 3.1 0 1.0 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2544 Cds-HH_Cds-HH SsJ-H 300-1500 2.49E+03 2.7 0 -0.8 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2545 Cds-HH_Cds-HH SsJ-Cs 300-1500 7.39E+01 3.1 0 1.3 0 0 0 0 1 Aaron Vandeputte GAVs G3 +2549 Cds-HH_Cds-HH SsJ-Ss 300-1500 4.21E+00 3.3 0 7.4 0 0 0 0 1 Aaron Vandeputte GAVs G3 + + +// A.G Vandeputte, merging with the data from the original MIT database +// I removed the Mark Saeys values with are captured completely in the values above +// Carbon +3000 R_R YJ 300-1500 1E+13 0 0 0.5 0 0 0 0 0 Default +3001 Cds-HH_Cds HJ 300-1500 1E+13 0 0 1.2 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3002 Cds-CsH_Cds HJ 300-1500 1E+13 0 0 2.9 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3003 Cds-CsCs_Cds HJ 300-1500 1E+13 0 0 2.9 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3004 Cds-HH_Cds CsJ 300-1500 8.5E+10 0 0 7.8 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3005 Cds-CsH_Cds CsJ 300-1500 8.5E+10 0 0 10.6 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3006 Cds-CsCs_Cds CsJ 300-1500 8.5E+10 0 0 10.6 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3007 Cds-HH_Cds O_rad/NonDe 300-1500 1.0E+11 0 0 12.5 0 0 0 0 5 Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57] +3008 Cds-CsH_Cds O_rad/NonDe 300-1500 1.0E+11 0 0 11.0 0 0 0 0 5 Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57] +3009 Cds-CsCs_Cds O_rad/NonDe 300-1500 1.0E+11 0 0 7.6 0 0 0 0 5 Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57] +3010 Cds-HH_Cds-HH HJ 200-1100 1.985E+09 1.28 0 1.29 *2.0 0 0 0 4 Baulch et al. [94] literature review. +3011 Cds-HH_Cds-HH CsJ-HHH 300-2500 1.655E+11 0 0 7.71 *1.3 0 0 0 4 Tsang et al. [89] literature review. +3012 Cds-HH_Cds-HH CsJ-CsHH 298-1500 1.99E+03 2.44 0 5.37 0 0 0 0 2 Knyazev et al. [147] +3013 Cds-HH_Cds-HH CsJ-OsHH 300-2500 2.41E+10 0 0 6.96 *5.0 0 0 0 4 Tsang et al. [90] literature review. +3014 Cds-HH_Cds-HH CdsJ-H 1260-1310 1.0E+11 0 0 2.01 0 0 0 0 5 Weissman and Benson [148] Estimated values. +3015 Cds-HH_Cds-HH O_pri_rad 300-1500 2.71E+12 0 0 0 0 0 0 0 4 Tsang et al. [89] literature review. +3016 Cds-HH_Cds-CsH HJ 500-2500 1.3E+13 0 0 1.56 0 0 0 0 4 Tsang [149] experiments and limited review. +3017 Cds-HH_Cds-CsH CsJ-HHH 298-1500 1.28E+05 2.28 0 6.60 0 0 0 0 4 Knyazev et al. [150] +3018 Cds-HH_Cds-CsH CsJ-HHH 300-2500 1.69E+11 0 0 7.41 *1.4 0 0 0 4 Tsang [93] literature review. +3019 Cds-HH_Cds-CsH CsJ-CdHH 762-811 3.55E+11 0 0 16.89 0 0 0 0 4 Barbe et al. [151] Data are estimated. +3020 Cds-HH_Cds-CsH CsJ-CsCsCs 300-2500 3.07E+09 0 0 5.88 *10.0 0 0 0 4 Tsang [93] literature review. +3021 Cds-HH_Cds-CdH CsJ-HHH 743-772 3.155E+10 0 0 7.49 0 0 0 0 5 Perrin et al. [152] Data are estimated. +3022 Cds-HH_Cds-CsCs HJ 712-779 6.21E+12 0.25 0 1.46 0 0 0 0 4 Knyazev et al. [153] +3023 Cds-HH_Cds-CsCs CsJ-HHH 391-449 2.51E+11 0 0 6.70 0 0 0 0 4 Seres et al. [154] Data derived from fitting a complex mechanism. +3024 Cds-CsH_Cds-HH HJ 500-2500 1.3E+13 0 0 3.26 0 0 0 0 4 Tsang [149] experiments and limited review. +3025 Cds-CsH_Cds-HH CsJ-HHH 298-1500 1.0E+04 2.57 0 7.71 0 0 0 0 4 Knyazev et al. [147] +3026 Cds-CsH_Cds-HH CsJ-HHH 300-2500 9.64E+10 0 0 8.01 *3.0 0 0 0 4 Tsang [93] literature review. +3027 Cds-CsCs_Cds-HH CsJ-HHH 560-650 2.23E+11 0 0 10.59 0 0 0 0 5 Slagle et al. [155] Data derived from detailed balance/reverse rate. +3028 Cds-HH_Ca HJ 300-1500 1E+13 0 0 1.2 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3029 Cds-CsH_Ca HJ 300-1500 1E+13 0 0 2.9 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3030 Cds-CsCs_Ca HJ 300-1500 1E+13 0 0 2.9 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3031 Cds-HH_Ca CsJ 300-1500 8.5E+10 0 0 7.8 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3032 Cds-CsH_Ca CsJ 300-1500 8.5E+10 0 0 10.6 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3033 Cds-CsCs_Ca CsJ 300-1500 8.5E+10 0 0 10.6 0 0 0 0 5 Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146] +3034 Cds-HH_Ca CsJ-HHH 573-595 5.75E+10 0 0 6.84 0 0 0 0.20 5 Scherzer et al. [156] Data derived from fitting a complex mechanism. +3035 Ca_Cds-HH HJ 350-1200 1.2E+11 0.69 0 3.00 *2.5 0 0 0 4 Tsang et al. [157] +3036 Ca_Cds-HH CsJ-HHH 996-1180 1.58E+11 0 0 4.97 0 0 0 0 5 Tsang [158] Data is estimated. +3037 CO_O HJ 300-1500 1.0E+11 0 0 11.9 0 0 0 0 5 Curran et al. [8] in his reaction type 18. +3038 CO_O CsJ 300-1500 1.0E+11 0 0 11.9 0 0 0 0 5 Curran et al. [8] in his reaction type 18. +3039 CO_O CO_pri_rad 300-1500 5.2E+11 0 0 6.560 0 0 0 0 4 Bozzelli et al. [144] based on CH3 addition to CO (Anastasi and Maw) +3040 CO_O O_rad/OneDe 300-1500 1.3E+11 0 0 7.4 0 0 0 0 5 Curran esitmation [159] in DME oxidation modeling for ketohydroperoxide decomposition. +3041 CO/H2_O CsJ-CsHH 333-363 7.94E+10 0 0 6.70 0 0 0 0.47 5 Knoll et al. [160] Data derived from fitting a complex mechanism. +3042 CO/Nd2_O CsJ-HHH 413-563 3.16E+10 0 0 11.51 0 0 0 1.15 3 Knoll et al. [161] +3043 Ct-H_Ct-H HJ 300-2000 2.75E+12 0 0 2.42 0 0 0 0 4 Warnatz [134] literature review. +3044 Ct-H_Ct-H CsJ-HHH 370-478 1.875E+11 0 0 7.77 0 0 0 0 4 E.W. Diau and M.C. Lin [162] RRK(M) extrapolation. +3045 Ct-H_Ct-H CsJ-CsHH 373-473 2.505E+10 0 0 6.99 0 0 0 0 4 Kerr et al. [163] literature review. +3046 Ct-H_Ct-H CsJ-CdHH 300-2500 1.595E+10 0 0 6.96 *10.0 0 0 0 4 Tsang [93] literature review. +3047 Ct-H_Ct-H CsJ-CsCsH 363-577 2.505E+10 0 0 6.90 0 0 0 0 5 Kerr et al. [163] literature review. +3048 Ct-H_Ct-H CsJ-CsCsCs 373-493 2.505E+10 0 0 5.31 0 0 0 0 4 Dominguez et al. [164] Data derived from fitting a complex mechanism. +3049 Ct-H_Ct-H CdsJ-H 300-1500 1.255E+05 1.90 0 2.11 0 0 0 0 3 Weissman et al. [121] Transition state theory. +3050 Ct-H_Ct-H CdsJ-H 700-1300 3.155E+11 0 0 4.9 0 0 0 0 3 Duran et al. [165] Ab initio. +3051 Ct-H_Ct-H CtJ 700-1300 5.0E+12 0 0 0 0 0 0 0 3 Duran et al. [165] Ab initio. +3052 Ct-H_Ct-H O_pri_rad 298-1100 6.05E+11 0 0 0.46 *10.0 0 0 0 4 Baulch et al. [95] literature review. +3053 Ct-H_Ct-H O_pri_rad 250-2500 7.60E+07 1.70 0 1.00 0 0 0 0 3 Miller et al. [166] Transition state theory. +3054 Ct-H_Ct-H O_sec_rad 300-1500 5.2E+11 0 0 7.9 0 0 0 0 4 Bozzelli et al. [144] based on CH3 addition to C2H2 (NIST) +//3055 Added by sandeep taken from the study of 1,3-Hexadiene done at CBS-QB3 level +3055 Cds-HH_Cds-HH CdsJ=Cdd 300-1600 149.0295 3.0074 0 10.1708 0 0 0 0 3 Sandeep CBS-QB3 calculations + +// Oxygen + +// Adding rough estimates for ROO + C=O using JWA CBS-QB3 w/o HR calculated numbers for acetone + HOO +3056 CO/H/Nd_O O_rad/NonDeO 300-1600 4.245e-02 3.486 0 22.64 0 0 0 0 5 +3057 CO/Nd2_O O_rad/NonDeO 300-1600 4.245e-02 3.486 0 22.64 0 0 0 0 5 +3058 CO/H2_O O_rad/NonDeO 300-1600 4.245e-02 3.486 0 22.64 0 0 0 0 5 +3059 CO/Nd2_O O_rad/NonDeO 300-1600 4.245e-02 3.486 0 22.64 0 0 0 0 5 + +// Adding rate rules (421-429) for olefin + HO2 radical addition from +// Rate rules, Branching Ratios, and Pressure Dependence of the HO2+Olefin Addition Channels +// http://pubs.acs.org/doi/abs/10.1021/jp405262r +// Using CBS-QB3 w/1D-HR calculations (Table 2) +3060 Cds-HH_Cds-HH O_rad/NonDeO 400-1100 3.56E+1 3.22 0 11.1 0 0 0 0 2 pp, CBS-QB3 calculations, with hindered rotor treatment. +3061 Cds-HH_Cds-CsH O_rad/NonDeO 400-1100 7.91E+2 2.78 0 9.5 0 0 0 0 2 ps, CBS-QB3 calculations, with hindered rotor treatment. +3062 Cds-HH_Cds-CsCs O_rad/NonDeO 400-1100 1.35E+3 2.67 0 7.9 0 0 0 0 2 pt, CBS-QB3 calculations, with hindered rotor treatment. +3063 Cds-CsH_Cds-HH O_rad/NonDeO 400-1100 1.06E+1 3.29 0 9.1 0 0 0 0 2 sp, CBS-QB3 calculations, with hindered rotor treatment. +3064 Cds-CsH_Cds-CsH O_rad/NonDeO 400-1100 4.62E+1 3.09 0 7.2 0 0 0 0 2 ss, CBS-QB3 calculations, with hindered rotor treatment. +3065 Cds-CsH_Cds-CsCs O_rad/NonDeO 400-1100 1.86E+2 2.95 0 5.4 0 0 0 0 2 st, CBS-QB3 calculations, with hindered rotor treatment. +3066 Cds-CsCs_Cds-HH O_rad/NonDeO 400-1100 3.37E-1 3.67 0 7.2 0 0 0 0 2 tp, CBS-QB3 calculations, with hindered rotor treatment. +3067 Cds-CsCs_Cds-CsH O_rad/NonDeO 400-1100 1.72E-1 3.70 0 4.7 0 0 0 0 2 ts, CBS-QB3 calculations, with hindered rotor treatment. +3068 Cds-CsCs_Cds-CsCs O_rad/NonDeO 400-1100 1.69 3.44 0 2.7 0 0 0 0 2 tt, CBS-QB3 calculations, with hindered rotor treatment. + +// These rate coefficients are obtained by reversing the rate coefficients from dx.doi.org/10.1021/jp400155z | J. Phys. Chem. A 2013, 117, 1890-1906 +// Ref Ab Initio Kinetics for the Decomposition of Hydroxybutyl and Butoxy Radicals of n-Butanol,Zhang P.,Klippenstein S.K.,Law C.K. +// The thermochemistry for the species is obtained from Mike's n-butanol paper dx.doi.org/10.1016/j.combustflame.2010.06.002 + +3069 Cds-HH_Cds-CsH O_pri_rad 300-2000 4.15E10 0.68 0 -1.945 0 0 0 0 3 +3070 Cds-HH_Cds-Cs\Os/H CsJ-HHH 300-2000 5.32E5 1.85 0 5.71 0 0 0 0 3 +3071 Cds-HH_Cds-OsH CsJ-CsHH 300-2000 1.071e+03 2.72 0 8.24 0 0 0 0 3 +3072 Cds-HH_Cds-CsH CsJ-OsHH 300-2000 1.381e+06 1.76 0 8.87 0 0 0 0 3 +3073 CO/H2_O CsJ-CsHH 300-2000 1.201e+02 2.8 0 1.79 0 0 0 0 3 +3074 CO/H/Nd_O HJ 300-2000 9.6E9 0.935 0 4.17 0 0 0 0 3 + +// Sulfur + +// Addition reactions involving S atoms +//3075 Cds-CdH_S CsJ-HHH 300-1500 1.00E+00 2.8 0 1.5 0 0 0 0 4 Aaron Vandeputte GAVs +//3076 Cds-CdCd_S CsJ-HHH 300-1500 1.00E+00 2.7 0 2.9 0 0 0 0 4 Aaron Vandeputte GAVs + +3077 Cds-OsH_Sd HJ 300-1500 6.45E+08 1.40 0 2.89 0 0 0 0 3 CAC CBS-QB3 1DHR +3078 Cds-OsH_Sd CsJ-HHH 300-1500 1.72E+05 1.68 0 5.37 0 0 0 0 3 CAC CBS-QB3 1DHR +3079 Cds-OsH_Sd CsJ-CsHH 300-1500 7.74E+02 2.56 0 3.56 0 0 0 0 3 CAC CBS-QB3 1dHR + +3080 C=S_O HJ 300-1500 5.67E+08 1.75 0 8.60 0 0 0 0 3 CAC CBS-QB3 + +//2526 is barrierless! using parameters from 2523. +3081 Sd_Cds-CsH CsJ-CsHH 300-1500 1.69E+02 3.0 0 -1.0 0 0 0 0 4 based on 2523 + +3082 Cds-CsH_Sd HJ 300-1500 1.70E+09 1.36 0 1.1 0 0 0 0 3 CAC calc CBS-QB3 1dhr +3083 Cds-CsH_Sd CsJ-SsCsH 300-1500 3.52E+00 3.09 0 -1.83 0 0 0 0 3 CAC calc CBS-QB3 1dhr +3084 Cds-OsH_Sd HJ 300-1500 6.45E+08 1.40 0 2.89 0 0 0 0 3 CAC calc CBS-QB3 1dhr +3085 Cds-OsH_Sd CsJ-HHH 300-1500 1.72E+05 1.68 0 5.37 0 0 0 0 3 CAC calc CBS-QB3 1dhr +3086 Cds-OsH_Sd CsJ-CsHH 300-1500 7.74E+02 2.56 0 3.56 0 0 0 0 3 CAC calc CBS-QB3 1dhr +//Based on methyl addition to ethanethial +3087 Sd_Cds-CsH CsJ 300-1500 3.91E+06 1.66 0 -0.87 0 0 0 0 4 CAC calc CBS-QB3 1dhr +3088 C=S_O HJ 300-1500 5.67E+08 1.75 0 8.60 0 0 0 0 3 CAC calc CBS-QB3 1dhr +3089 C=S_O CsJ 300-1500 6.03E+05 1.83 0 11.84 0 0 0 0 3 CAC calc CBS-QB3 1dhr +3090 Cds-CsH_Sd CsJ-CsHH 300-1500 1.80E+03 2.47 0 0.61 0 0 0 0 3 CAC calc CBS-QB3 1dhr +3091 Cds-CsH_Sd CsJ-CsCsH 300-1500 1.79E+01 2.90 0 -1.43 0 0 0 0 3 CAC calc CBS-QB3 1dhr +3092 Cds-CsH_Sd SsJ-H 300-700 1.18E+13 0.0 0 -1.36 0 0 0 0 4 AA calcs +3093 Cds-CsH_Sd SsJ-H 701-1500 2.46E+14 0.0 0 2.93 0 0 0 0 4 AA calcs +3094 Cds-SsH_Sd CsJ-CsCsH 300-1500 1.95E+11 0.0 0 4.20 0 0 0 0 4 AA calcs +3095 Cds-SsCs_Sd HJ 300-1500 1.62E+13 0.0 0 4.97 0 0 0 0 4 AA calcs +3096 Cdd-Sd_Sd HJ 300-1500 3.87E+08 1.89 0 7.72 0 0 0 0 3 CAC calc CBS-QB3 1dhr +3097 Cdd-Sd_Sd CsJ-CsHH 300-1500 3.59E+02 2.94 0 8.96 0 0 0 0 3 CAC calc CBS-QB3 1dhr +3098 Sd_Cds-OsCs HJ 300-2000 5.54E+08 1.24 0 -0.35 0 0 0 0 3 CAC calc CBS-QB3 1dhr +3099 Cds-OsH_Cds-CsH SsJ-H 300-2000 2.10E+04 2.39 0 -5.00 0 0 0 0 3 CAC calc CBS-QB3 1dhr + +// SSM calculations for propene+OH surface CBS-QB3 level , with 1d-HR +3119 Cds-HH_Cds-Cs\H3/H O_pri_rad 300-2000 2.31E+6 1.76 0 -2.45 0 0 0 0 3 SSM calc CBS-QB3 1dhr +3120 Cds-OsH_Cds-CsH HJ 300-2000 2.182e+10 0.859 0 1.618 0 0 0 0 3 SSM calc CBS-QB3 1dhr +3121 Cds-HH_Cds-CsH HJ 300-2000 5.014e+08 1.733 0 0.76 0 0 0 0 3 SSM calc CBS-QB3 1dhr +3122 Cds-HH_Cds-Cs\Os/H HJ 300-2000 5.014e+08 1.733 0 0.76 0 0 0 0 3 SSM calc CBS-QB3 1dhr +3123 Cds-CsH_Cds-OsH HJ 300-2000 3.720e+08 1.477 0 1.61 0 0 0 0 3 SSM calc CBS-QB3 1dhr +3124 Cds-HH_Cds-OsH CsJ-HHH 300-2000 4.167e+04 2.299 0 6.83 0 0 0 0 3 SSM calc CBS-QB3 1dhr +3125 Od_Cd HJ 300-2000 3.867e+05 2.941 0 8.52 0 0 0 0 5 SSM calc CBS-QB3 1dhr, gave parent same value as one of the children +3126 Od_Cd-CsH HJ 300-2000 3.867e+05 2.941 0 8.52 0 0 0 0 3 SSM calc CBS-QB3 1dhr +3127 Cds-HH_Cds-HH CsJ-OsHH 300-2000 2.55e+03 2.562 0 5.04 0 0 0 0 3 SSM calc CBS-QB3 1dhr +3128 Cds-Cs\Os/H_Cds-HH HJ 300-2000 1.730e+08 1.583 0 1.81 0 0 0 0 3 SSM calc CBS-QB3 1dhr +3129 CO/H2_O CsJ-CsHH 300-2000 3.4E-03 2.48 0 2.7 0 0 0 0 3 SSM calc CBS-QB3 1dhr +3130 CO/H/Cs HJ 300-2000 8.0E+00 2.41 0 4.5 0 0 0 0 3 SSM calc CBS-QB3 1dhr + +3131 CO/H2_O HJ 300-2000 8.1E+11 0.37 0 5.19 0 0 0 0 3 High-P Limit from EFRC Mechanism + +// Pyrolysis reactions, calculated using BMK/cbsb7 +// AG Vandeputte, I feel that these reactions might be redundant with data in the combustion core +3100 Cds-HH_Cds-HH O_atom_triplet 300-1500 4.42E+07 1.55 0 -0.7 0 0 0 0 4 AG Vandeputte, BMK/cbsb7 +3101 Cds-CsH_Cds-HH O_atom_triplet 300-1500 4.17E+07 1.64 0 -1.4 0 0 0 0 4 AG Vandeputte, BMK/cbsb7 +3102 Cds-HH_Cds-CsH O_atom_triplet 300-1500 1.06E+08 1.58 0 -2.0 0 0 0 0 4 AG Vandeputte, BMK/cbsb7 + +3103 Cds-HH_Cds-HH O2b 300-1500 1.11E+02 2.90 0 31.6 0 0 0 0 4 AG Vandeputte, BMK/cbsb7 +3104 Cds-CsH_Cds-HH O2b 300-1500 4.42E+01 3.08 0 30.2 0 0 0 0 4 AG Vandeputte, BMK/cbsb7 +3105 Cds-HH_Cds-CsH O2b 300-1500 2.76E+02 2.78 0 29.8 0 0 0 0 4 AG Vandeputte, BMK/cbsb7 +3106 Cds-HH_Cds-CdH O2b 300-1500 1.30E+02 3.01 0 23.6 0 0 0 0 4 AG Vandeputte, BMK/cbsb7 + +3107 Cds-OJH_Cds-HH HJ 300-1500 6.50E+06 1.86 0 6.6 0 0 0 0 4 AG Vandeputte, BMK/cbsb7 +3108 Cds-OJH_Cds-CsH HJ 300-1500 1.08E+07 1.84 0 7.4 0 0 0 0 4 AG Vandeputte, BMK/cbsb7 +3109 Cds-OJH_Cds-HH CsJ-HHH 300-1500 3.35E+02 2.68 0 9.6 0 0 0 0 4 AG Vandeputte, BMK/cbsb7 + +//Dissociation of propyl radicals and other reactions on a C3H7 potential. +// Miller JA, Klippenstein SJ. +// doi: 10.1021/jp312712p. +3113 Cds-HH_Cds-Cs\H3/H HJ 300-2000 1.84E+09 1.553 0 1.57 0 0 0 0 2 CCSD(T)/cc-pVTZ +3114 Cds-CsH_Cds-HH HJ 300-2000 1.17e+08 1.68 0 2.03 0 0 0 0 2 CCSD(T)/cc-pVTZ +// SSM Estimate +3115 Cds-HH_Cds-Cs\H3/H CsJ-OsHH 300-2000 2.55e+03 2.562 0 5.04 0 0 0 0 5 same as 3108 + +// Calculated by Enoch Dames +3116 Cds-HH_Cds-OsH HJ 300-2000 6.67E+12 0.1 0 1.544 0 0 0 0 2 ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR +3117 CO/H2_O CsJ-HHH 300-2000 2.16E+2 2.97 0 3.8 0 0 0 0 2 ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR +3118 Od_Cd-CsH HJ 300-2000 4E+9 1.39 0 8.577 0 0 0 0 2 ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR + + diff --git a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/reactionAdjList.txt b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/reactionAdjList.txt old mode 100755 new mode 100644 index 7df91675b7..e2dfbce705 --- a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/reactionAdjList.txt @@ -1,11 +1,22 @@ -XZ + Y_rad_birad -> YXZ. +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 31, 2003 // +// // +////////////////////////////////////////////////////// + + +// f02 radical addition to a double/triple bond + +R_R + YJ -> RJ_R_Y forward -reverse: R_Addition_MultipleBond_reverse +reverse(f03): Beta_Scission Actions 1 -(1) CHANGE_BOND {*1,-1,*2} -(2) FORM_BOND {*1,S,*3} -(3) GAIN_RADICAL {*2,1} -(4) LOSE_RADICAL {*3,1} +(1) CHANGE_BOND {*1,-1,*2} +(2) FORM_BOND {*1,S,*3} +(2) GAIN_RADICAL {*2,1} +(3) LOSE_RADICAL {*3,1} diff --git a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/tree.txt b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/tree.txt old mode 100755 new mode 100644 index c64d44cee1..80f05cf7c2 --- a/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/tree.txt +++ b/output/RMG_database/kinetics_groups/R_Addition_MultipleBond/tree.txt @@ -1,159 +1,1089 @@ -//////////////////////////////////////////////////////////////////////////////// +// tree for f02: Radical Addition to Multiple Bond + +// SR, Jan. 30, 2003 +// CDW : since having both Cd/H/H and Cd/H2, Cd/Nd/Nd and Cd/Nd2, Cd/De/De and Cd/De2 at the same time +// are confusing, made them uniform as Cd/H2, Cd/Nd2, and Cd/De2. 03/25/03 +// AG Vandeputte, tree completely redesigned +// Legend: +// X_Y : double bond between X and Y +// X-R1R2_Y-R3R4 : R1 and R2 ligands of X, R3 and R4 ligands of Y +// I also updated the definitions to account for beta scissions in birads +// X*-Y(A)-Z* -> X=Y-Z* + A* +// Cd-OJH_Cd-HH : addition to double bond next to radical site +// I did not account for the following type of groups +// Cd-HH_Cd-OJH +// as I feel this is rather a recombination reaction + +// f02_radical_addition_to_multiple_bond + +L1: R_R + L2: Cd_R + L3: Cds_Cds + L4: Cds-HH_Cds + L5: Cds-HH_Cds-HH + L5: Cds-HH_Cds-CsH + L6: Cds-HH_Cds-Cs\H3/H + L6: Cds-HH_Cds-Cs\Os/H + L5: Cds-HH_Cds-CsCs + L5: Cds-HH_Cds-OsH + L5: Cds-HH_Cds-OsCs + L5: Cds-HH_Cds-OsOs + L5: Cds-HH_Cds-SsH + L5: Cds-HH_Cds-SsCs + L5: Cds-HH_Cds-SsOs + L5: Cds-HH_Cds-SsSs + L5: Cds-HH_Cds-OneDe + L6: Cds-HH_Cds-OneDeH + L7: Cds-HH_Cds-CdH + L7: Cds-HH_Cds-CtH + L7: Cds-HH_Cds-CbH + L7: Cds-HH_Cds-COH + L7: Cds-HH_Cds-C=SH + L6: Cds-HH_Cds-OneDeCs + L7: Cds-HH_Cds-CdCs + L7: Cds-HH_Cds-CtCs + L7: Cds-HH_Cds-CbCs + L7: Cds-HH_Cds-COCs + L7: Cds-HH_Cds-C=SCs + L6: Cds-HH_Cds-OneDeOs + L7: Cds-HH_Cds-CdOs + L7: Cds-HH_Cds-CtOs + L7: Cds-HH_Cds-CbOs + L7: Cds-HH_Cds-COOs + L7: Cds-HH_Cds-C=SOs + L6: Cds-HH_Cds-OneDeSs + L7: Cds-HH_Cds-CdSs + L7: Cds-HH_Cds-CtSs + L7: Cds-HH_Cds-CbSs + L7: Cds-HH_Cds-COSs + L7: Cds-HH_Cds-C=SSs + L5: Cds-HH_Cds-TwoDe + L6: Cds-HH_Cds-CdCd + L6: Cds-HH_Cds-CdCt + L6: Cds-HH_Cds-CdCb + L6: Cds-HH_Cds-CdCO + L6: Cds-HH_Cds-CdC=S + L6: Cds-HH_Cds-CtCt + L6: Cds-HH_Cds-CtCb + L6: Cds-HH_Cds-CtCO + L6: Cds-HH_Cds-CtC=S + L6: Cds-HH_Cds-CbCb + L6: Cds-HH_Cds-CbCO + L6: Cds-HH_Cds-CbC=S + L6: Cds-HH_Cds-COCO + L6: Cds-HH_Cds-COC=S + L6: Cds-HH_Cds-C=SC=S + L4: Cds-CsH_Cds + L5: Cds-CsH_Cds-HH + L6: Cds-Cs\Os/H_Cds-HH + L5: Cds-CsH_Cds-CsH + L5: Cds-CsH_Cds-CsCs + L5: Cds-CsH_Cds-OsH + L5: Cds-CsH_Cds-OsCs + L5: Cds-CsH_Cds-OsOs + L5: Cds-CsH_Cds-SsH + L5: Cds-CsH_Cds-SsCs + L5: Cds-CsH_Cds-SsOs + L5: Cds-CsH_Cds-SsSs + L5: Cds-CsH_Cds-OneDe + L6: Cds-CsH_Cds-OneDeH + L7: Cds-CsH_Cds-CdH + L7: Cds-CsH_Cds-CtH + L7: Cds-CsH_Cds-CbH + L7: Cds-CsH_Cds-COH + L7: Cds-CsH_Cds-C=SH + L6: Cds-CsH_Cds-OneDeCs + L7: Cds-CsH_Cds-CdCs + L7: Cds-CsH_Cds-CtCs + L7: Cds-CsH_Cds-CbCs + L7: Cds-CsH_Cds-COCs + L7: Cds-CsH_Cds-C=SCs + L6: Cds-CsH_Cds-OneDeOs + L7: Cds-CsH_Cds-CdOs + L7: Cds-CsH_Cds-CtOs + L7: Cds-CsH_Cds-CbOs + L7: Cds-CsH_Cds-COOs + L7: Cds-CsH_Cds-C=SOs + L6: Cds-CsH_Cds-OneDeSs + L7: Cds-CsH_Cds-CdSs + L7: Cds-CsH_Cds-CtSs + L7: Cds-CsH_Cds-CbSs + L7: Cds-CsH_Cds-COSs + L7: Cds-CsH_Cds-C=SSs + L5: Cds-CsH_Cds-TwoDe + L6: Cds-CsH_Cds-CdCd + L6: Cds-CsH_Cds-CdCt + L6: Cds-CsH_Cds-CdCb + L6: Cds-CsH_Cds-CdCO + L6: Cds-CsH_Cds-CdC=S + L6: Cds-CsH_Cds-CtCt + L6: Cds-CsH_Cds-CtCb + L6: Cds-CsH_Cds-CtCO + L6: Cds-CsH_Cds-CtC=S + L6: Cds-CsH_Cds-CbCb + L6: Cds-CsH_Cds-CbCO + L6: Cds-CsH_Cds-CbC=S + L6: Cds-CsH_Cds-COCO + L6: Cds-CsH_Cds-COC=S + L6: Cds-CsH_Cds-C=SC=S + L4: Cds-CsCs_Cds + L5: Cds-CsCs_Cds-HH + L5: Cds-CsCs_Cds-CsH + L5: Cds-CsCs_Cds-CsCs + L5: Cds-CsCs_Cds-OsH + L5: Cds-CsCs_Cds-OsCs + L5: Cds-CsCs_Cds-OsOs + L5: Cds-CsCs_Cds-SsH + L5: Cds-CsCs_Cds-SsCs + L5: Cds-CsCs_Cds-SsOs + L5: Cds-CsCs_Cds-SsSs + L5: Cds-CsCs_Cds-OneDe + L6: Cds-CsCs_Cds-OneDeH + L7: Cds-CsCs_Cds-CdH + L7: Cds-CsCs_Cds-CtH + L7: Cds-CsCs_Cds-CbH + L7: Cds-CsCs_Cds-COH + L7: Cds-CsCs_Cds-C=SH + L6: Cds-CsCs_Cds-OneDeCs + L7: Cds-CsCs_Cds-CdCs + L7: Cds-CsCs_Cds-CtCs + L7: Cds-CsCs_Cds-CbCs + L7: Cds-CsCs_Cds-COCs + L7: Cds-CsCs_Cds-C=SCs + L6: Cds-CsCs_Cds-OneDeOs + L7: Cds-CsCs_Cds-CdOs + L7: Cds-CsCs_Cds-CtOs + L7: Cds-CsCs_Cds-CbOs + L7: Cds-CsCs_Cds-COOs + L7: Cds-CsCs_Cds-C=SOs + L6: Cds-CsCs_Cds-OneDeSs + L7: Cds-CsCs_Cds-CdSs + L7: Cds-CsCs_Cds-CtSs + L7: Cds-CsCs_Cds-CbSs + L7: Cds-CsCs_Cds-COSs + L7: Cds-CsCs_Cds-C=SSs + L5: Cds-CsCs_Cds-TwoDe + L6: Cds-CsCs_Cds-CdCd + L6: Cds-CsCs_Cds-CdCt + L6: Cds-CsCs_Cds-CdCb + L6: Cds-CsCs_Cds-CdCO + L6: Cds-CsCs_Cds-CdC=S + L6: Cds-CsCs_Cds-CtCt + L6: Cds-CsCs_Cds-CtCb + L6: Cds-CsCs_Cds-CtCO + L6: Cds-CsCs_Cds-CtC=S + L6: Cds-CsCs_Cds-CbCb + L6: Cds-CsCs_Cds-CbCO + L6: Cds-CsCs_Cds-CbC=S + L6: Cds-CsCs_Cds-COCO + L6: Cds-CsCs_Cds-COC=S + L6: Cds-CsCs_Cds-C=SC=S + L4: Cds-SsH_Cds + L4: Cds-SsCs_Cds + L4: Cds-SsSs_Cds + L4: Cds-OsH_Cds + L5: Cds-OsH_Cds-CsH + L4: Cds-OsCs_Cds + L4: Cds-OsOs_Cds + L4: Cds-OsSs_Cds + L4: Cds-OneDe_Cds + L5: Cds-OneDeH_Cds + L6: Cds-CdH_Cds + L7: Cds-CdH_Cds-HH + L7: Cds-CdH_Cds-CsH + L7: Cds-CdH_Cds-CsCs + L7: Cds-CdH_Cds-OsH + L7: Cds-CdH_Cds-OsCs + L7: Cds-CdH_Cds-OsOs + L7: Cds-CdH_Cds-SsH + L7: Cds-CdH_Cds-SsCs + L7: Cds-CdH_Cds-SsOs + L7: Cds-CdH_Cds-SsSs + L7: Cds-CdH_Cds-OneDe + L8: Cds-CdH_Cds-OneDeH + L9: Cds-CdH_Cds-CdH + L9: Cds-CdH_Cds-CtH + L9: Cds-CdH_Cds-CbH + L9: Cds-CdH_Cds-COH + L9: Cds-CdH_Cds-C=SH + L8: Cds-CdH_Cds-OneDeCs + L9: Cds-CdH_Cds-CdCs + L9: Cds-CdH_Cds-CtCs + L9: Cds-CdH_Cds-CbCs + L9: Cds-CdH_Cds-COCs + L9: Cds-CdH_Cds-C=SCs + L8: Cds-CdH_Cds-OneDeOs + L9: Cds-CdH_Cds-CdOs + L9: Cds-CdH_Cds-CtOs + L9: Cds-CdH_Cds-CbOs + L9: Cds-CdH_Cds-COOs + L9: Cds-CdH_Cds-C=SOs + L8: Cds-CdH_Cds-OneDeSs + L9: Cds-CdH_Cds-CdSs + L9: Cds-CdH_Cds-CtSs + L9: Cds-CdH_Cds-CbSs + L9: Cds-CdH_Cds-COSs + L9: Cds-CdH_Cds-C=SSs + L7: Cds-CdH_Cds-TwoDe + L8: Cds-CdH_Cds-CdCd + L8: Cds-CdH_Cds-CdCt + L8: Cds-CdH_Cds-CdCb + L8: Cds-CdH_Cds-CdCO + L8: Cds-CdH_Cds-CdC=S + L8: Cds-CdH_Cds-CtCt + L8: Cds-CdH_Cds-CtCb + L8: Cds-CdH_Cds-CtCO + L8: Cds-CdH_Cds-CtC=S + L8: Cds-CdH_Cds-CbCb + L8: Cds-CdH_Cds-CbCO + L8: Cds-CdH_Cds-CbC=S + L8: Cds-CdH_Cds-COCO + L8: Cds-CdH_Cds-COC=S + L8: Cds-CdH_Cds-C=SC=S + L6: Cds-CtH_Cds + L7: Cds-CtH_Cds-HH + L7: Cds-CtH_Cds-CsH + L7: Cds-CtH_Cds-CsCs + L7: Cds-CtH_Cds-OsH + L7: Cds-CtH_Cds-OsCs + L7: Cds-CtH_Cds-OsOs + L7: Cds-CtH_Cds-SsH + L7: Cds-CtH_Cds-SsCs + L7: Cds-CtH_Cds-SsOs + L7: Cds-CtH_Cds-SsSs + L7: Cds-CtH_Cds-OneDe + L8: Cds-CtH_Cds-OneDeH + L9: Cds-CtH_Cds-CdH + L9: Cds-CtH_Cds-CtH + L9: Cds-CtH_Cds-CbH + L9: Cds-CtH_Cds-COH + L9: Cds-CtH_Cds-C=SH + L8: Cds-CtH_Cds-OneDeCs + L9: Cds-CtH_Cds-CdCs + L9: Cds-CtH_Cds-CtCs + L9: Cds-CtH_Cds-CbCs + L9: Cds-CtH_Cds-COCs + L9: Cds-CtH_Cds-C=SCs + L8: Cds-CtH_Cds-OneDeOs + L9: Cds-CtH_Cds-CdOs + L9: Cds-CtH_Cds-CtOs + L9: Cds-CtH_Cds-CbOs + L9: Cds-CtH_Cds-COOs + L9: Cds-CtH_Cds-C=SOs + L8: Cds-CtH_Cds-OneDeSs + L9: Cds-CtH_Cds-CdSs + L9: Cds-CtH_Cds-CtSs + L9: Cds-CtH_Cds-CbSs + L9: Cds-CtH_Cds-COSs + L9: Cds-CtH_Cds-C=SSs + L7: Cds-CtH_Cds-TwoDe + L8: Cds-CtH_Cds-CdCd + L8: Cds-CtH_Cds-CdCt + L8: Cds-CtH_Cds-CdCb + L8: Cds-CtH_Cds-CdCO + L8: Cds-CtH_Cds-CdC=S + L8: Cds-CtH_Cds-CtCt + L8: Cds-CtH_Cds-CtCb + L8: Cds-CtH_Cds-CtCO + L8: Cds-CtH_Cds-CtC=S + L8: Cds-CtH_Cds-CbCb + L8: Cds-CtH_Cds-CbCO + L8: Cds-CtH_Cds-CbC=S + L8: Cds-CtH_Cds-COCO + L8: Cds-CtH_Cds-COC=S + L8: Cds-CtH_Cds-C=SC=S + L6: Cds-CbH_Cds + L7: Cds-CbH_Cds-HH + L7: Cds-CbH_Cds-CsH + L7: Cds-CbH_Cds-CsCs + L7: Cds-CbH_Cds-OsH + L7: Cds-CbH_Cds-OsCs + L7: Cds-CbH_Cds-OsOs + L7: Cds-CbH_Cds-SsH + L7: Cds-CbH_Cds-SsCs + L7: Cds-CbH_Cds-SsOs + L7: Cds-CbH_Cds-SsSs + L7: Cds-CbH_Cds-OneDe + L8: Cds-CbH_Cds-OneDeH + L9: Cds-CbH_Cds-CdH + L9: Cds-CbH_Cds-CtH + L9: Cds-CbH_Cds-CbH + L9: Cds-CbH_Cds-COH + L9: Cds-CbH_Cds-C=SH + L8: Cds-CbH_Cds-OneDeCs + L9: Cds-CbH_Cds-CdCs + L9: Cds-CbH_Cds-CtCs + L9: Cds-CbH_Cds-CbCs + L9: Cds-CbH_Cds-COCs + L9: Cds-CbH_Cds-C=SCs + L8: Cds-CbH_Cds-OneDeOs + L9: Cds-CbH_Cds-CdOs + L9: Cds-CbH_Cds-CtOs + L9: Cds-CbH_Cds-CbOs + L9: Cds-CbH_Cds-COOs + L9: Cds-CbH_Cds-C=SOs + L8: Cds-CbH_Cds-OneDeSs + L9: Cds-CbH_Cds-CdSs + L9: Cds-CbH_Cds-CtSs + L9: Cds-CbH_Cds-CbSs + L9: Cds-CbH_Cds-COSs + L9: Cds-CbH_Cds-C=SSs + L7: Cds-CbH_Cds-TwoDe + L8: Cds-CbH_Cds-CdCd + L8: Cds-CbH_Cds-CdCt + L8: Cds-CbH_Cds-CdCb + L8: Cds-CbH_Cds-CdCO + L8: Cds-CbH_Cds-CdC=S + L8: Cds-CbH_Cds-CtCt + L8: Cds-CbH_Cds-CtCb + L8: Cds-CbH_Cds-CtCO + L8: Cds-CbH_Cds-CtC=S + L8: Cds-CbH_Cds-CbCb + L8: Cds-CbH_Cds-CbCO + L8: Cds-CbH_Cds-CbC=S + L8: Cds-CbH_Cds-COCO + L8: Cds-CbH_Cds-COC=S + L8: Cds-CbH_Cds-C=SC=S + L6: Cds-COH_Cds + L6: Cds-C=SH_Cds + L5: Cds-OneDeCs_Cds + L6: Cds-CdCs_Cds + L7: Cds-CdCs_Cds-HH + L7: Cds-CdCs_Cds-CsH + L7: Cds-CdCs_Cds-CsCs + L7: Cds-CdCs_Cds-OsH + L7: Cds-CdCs_Cds-OsCs + L7: Cds-CdCs_Cds-OsOs + L7: Cds-CdCs_Cds-SsH + L7: Cds-CdCs_Cds-SsCs + L7: Cds-CdCs_Cds-SsOs + L7: Cds-CdCs_Cds-SsSs + L7: Cds-CdCs_Cds-OneDe + L8: Cds-CdCs_Cds-OneDeH + L9: Cds-CdCs_Cds-CdH + L9: Cds-CdCs_Cds-CtH + L9: Cds-CdCs_Cds-CbH + L9: Cds-CdCs_Cds-COH + L9: Cds-CdCs_Cds-C=SH + L8: Cds-CdCs_Cds-OneDeCs + L9: Cds-CdCs_Cds-CdCs + L9: Cds-CdCs_Cds-CtCs + L9: Cds-CdCs_Cds-CbCs + L9: Cds-CdCs_Cds-COCs + L9: Cds-CdCs_Cds-C=SCs + L8: Cds-CdCs_Cds-OneDeOs + L9: Cds-CdCs_Cds-CdOs + L9: Cds-CdCs_Cds-CtOs + L9: Cds-CdCs_Cds-CbOs + L9: Cds-CdCs_Cds-COOs + L9: Cds-CdCs_Cds-C=SOs + L8: Cds-CdCs_Cds-OneDeSs + L9: Cds-CdCs_Cds-CdSs + L9: Cds-CdCs_Cds-CtSs + L9: Cds-CdCs_Cds-CbSs + L9: Cds-CdCs_Cds-COSs + L9: Cds-CdCs_Cds-C=SSs + L7: Cds-CdCs_Cds-TwoDe + L8: Cds-CdCs_Cds-CdCd + L8: Cds-CdCs_Cds-CdCt + L8: Cds-CdCs_Cds-CdCb + L8: Cds-CdCs_Cds-CdCO + L8: Cds-CdCs_Cds-CdC=S + L8: Cds-CdCs_Cds-CtCt + L8: Cds-CdCs_Cds-CtCb + L8: Cds-CdCs_Cds-CtCO + L8: Cds-CdCs_Cds-CtC=S + L8: Cds-CdCs_Cds-CbCb + L8: Cds-CdCs_Cds-CbCO + L8: Cds-CdCs_Cds-CbC=S + L8: Cds-CdCs_Cds-COCO + L8: Cds-CdCs_Cds-COC=S + L8: Cds-CdCs_Cds-C=SC=S + L6: Cds-CtCs_Cds + L7: Cds-CtCs_Cds-HH + L7: Cds-CtCs_Cds-CsH + L7: Cds-CtCs_Cds-CsCs + L7: Cds-CtCs_Cds-OsH + L7: Cds-CtCs_Cds-OsCs + L7: Cds-CtCs_Cds-OsOs + L7: Cds-CtCs_Cds-SsH + L7: Cds-CtCs_Cds-SsCs + L7: Cds-CtCs_Cds-SsOs + L7: Cds-CtCs_Cds-SsSs + L7: Cds-CtCs_Cds-OneDe + L8: Cds-CtCs_Cds-OneDeH + L9: Cds-CtCs_Cds-CdH + L9: Cds-CtCs_Cds-CtH + L9: Cds-CtCs_Cds-CbH + L9: Cds-CtCs_Cds-COH + L9: Cds-CtCs_Cds-C=SH + L8: Cds-CtCs_Cds-OneDeCs + L9: Cds-CtCs_Cds-CdCs + L9: Cds-CtCs_Cds-CtCs + L9: Cds-CtCs_Cds-CbCs + L9: Cds-CtCs_Cds-COCs + L9: Cds-CtCs_Cds-C=SCs + L8: Cds-CtCs_Cds-OneDeOs + L9: Cds-CtCs_Cds-CdOs + L9: Cds-CtCs_Cds-CtOs + L9: Cds-CtCs_Cds-CbOs + L9: Cds-CtCs_Cds-COOs + L9: Cds-CtCs_Cds-C=SOs + L8: Cds-CtCs_Cds-OneDeSs + L9: Cds-CtCs_Cds-CdSs + L9: Cds-CtCs_Cds-CtSs + L9: Cds-CtCs_Cds-CbSs + L9: Cds-CtCs_Cds-COSs + L9: Cds-CtCs_Cds-C=SSs + L7: Cds-CtCs_Cds-TwoDe + L8: Cds-CtCs_Cds-CdCd + L8: Cds-CtCs_Cds-CdCt + L8: Cds-CtCs_Cds-CdCb + L8: Cds-CtCs_Cds-CdCO + L8: Cds-CtCs_Cds-CdC=S + L8: Cds-CtCs_Cds-CtCt + L8: Cds-CtCs_Cds-CtCb + L8: Cds-CtCs_Cds-CtCO + L8: Cds-CtCs_Cds-CtC=S + L8: Cds-CtCs_Cds-CbCb + L8: Cds-CtCs_Cds-CbCO + L8: Cds-CtCs_Cds-CbC=S + L8: Cds-CtCs_Cds-COCO + L8: Cds-CtCs_Cds-COC=S + L8: Cds-CtCs_Cds-C=SC=S + L6: Cds-CbCs_Cds + L7: Cds-CbCs_Cds-HH + L7: Cds-CbCs_Cds-CsH + L7: Cds-CbCs_Cds-CsCs + L7: Cds-CbCs_Cds-OsH + L7: Cds-CbCs_Cds-OsCs + L7: Cds-CbCs_Cds-OsOs + L7: Cds-CbCs_Cds-SsH + L7: Cds-CbCs_Cds-SsCs + L7: Cds-CbCs_Cds-SsOs + L7: Cds-CbCs_Cds-SsSs + L7: Cds-CbCs_Cds-OneDe + L8: Cds-CbCs_Cds-OneDeH + L9: Cds-CbCs_Cds-CdH + L9: Cds-CbCs_Cds-CtH + L9: Cds-CbCs_Cds-CbH + L9: Cds-CbCs_Cds-COH + L9: Cds-CbCs_Cds-C=SH + L8: Cds-CbCs_Cds-OneDeCs + L9: Cds-CbCs_Cds-CdCs + L9: Cds-CbCs_Cds-CtCs + L9: Cds-CbCs_Cds-CbCs + L9: Cds-CbCs_Cds-COCs + L9: Cds-CbCs_Cds-C=SCs + L8: Cds-CbCs_Cds-OneDeOs + L9: Cds-CbCs_Cds-CdOs + L9: Cds-CbCs_Cds-CtOs + L9: Cds-CbCs_Cds-CbOs + L9: Cds-CbCs_Cds-COOs + L9: Cds-CbCs_Cds-C=SOs + L8: Cds-CbCs_Cds-OneDeSs + L9: Cds-CbCs_Cds-CdSs + L9: Cds-CbCs_Cds-CtSs + L9: Cds-CbCs_Cds-CbSs + L9: Cds-CbCs_Cds-COSs + L9: Cds-CbCs_Cds-C=SSs + L7: Cds-CbCs_Cds-TwoDe + L8: Cds-CbCs_Cds-CdCd + L8: Cds-CbCs_Cds-CdCt + L8: Cds-CbCs_Cds-CdCb + L8: Cds-CbCs_Cds-CdCO + L8: Cds-CbCs_Cds-CdC=S + L8: Cds-CbCs_Cds-CtCt + L8: Cds-CbCs_Cds-CtCb + L8: Cds-CbCs_Cds-CtCO + L8: Cds-CbCs_Cds-CtC=S + L8: Cds-CbCs_Cds-CbCb + L8: Cds-CbCs_Cds-CbCO + L8: Cds-CbCs_Cds-CbC=S + L8: Cds-CbCs_Cds-COCO + L8: Cds-CbCs_Cds-COC=S + L8: Cds-CbCs_Cds-C=SC=S + L6: Cds-COCs_Cds + L6: Cds-C=SCs_Cds + L5: Cds-OneDeSs_Cds + L6: Cds-CdSs_Cds + L6: Cds-CtSs_Cds + L6: Cds-CbSs_Cds + L6: Cds-COSs_Cds + L6: Cds-C=SSs_Cds + L5: Cds-OneDeOs_Cds + L6: Cds-CdOs_Cds + L6: Cds-CtOs_Cds + L6: Cds-CbOs_Cds + L6: Cds-COOs_Cds + L6: Cds-C=SOs_Cds + L4: Cds-TwoDe_Cds + L5: Cds-CdCd_Cds + L6: Cds-CdCd_Cds-HH + L6: Cds-CdCd_Cds-CsH + L6: Cds-CdCd_Cds-CsCs + L6: Cds-CdCd_Cds-OsH + L6: Cds-CdCd_Cds-OsCs + L6: Cds-CdCd_Cds-OsOs + L6: Cds-CdCd_Cds-SsH + L6: Cds-CdCd_Cds-SsCs + L6: Cds-CdCd_Cds-SsOs + L6: Cds-CdCd_Cds-SsSs + L6: Cds-CdCd_Cds-OneDe + L7: Cds-CdCd_Cds-OneDeH + L8: Cds-CdCd_Cds-CdH + L8: Cds-CdCd_Cds-CtH + L8: Cds-CdCd_Cds-CbH + L8: Cds-CdCd_Cds-COH + L8: Cds-CdCd_Cds-C=SH + L7: Cds-CdCd_Cds-OneDeCs + L8: Cds-CdCd_Cds-CdCs + L8: Cds-CdCd_Cds-CtCs + L8: Cds-CdCd_Cds-CbCs + L8: Cds-CdCd_Cds-COCs + L8: Cds-CdCd_Cds-C=SCs + L7: Cds-CdCd_Cds-OneDeOs + L8: Cds-CdCd_Cds-CdOs + L8: Cds-CdCd_Cds-CtOs + L8: Cds-CdCd_Cds-CbOs + L8: Cds-CdCd_Cds-COOs + L8: Cds-CdCd_Cds-C=SOs + L7: Cds-CdCd_Cds-OneDeSs + L8: Cds-CdCd_Cds-CdSs + L8: Cds-CdCd_Cds-CtSs + L8: Cds-CdCd_Cds-CbSs + L8: Cds-CdCd_Cds-COSs + L8: Cds-CdCd_Cds-C=SSs + L6: Cds-CdCd_Cds-TwoDe + L7: Cds-CdCd_Cds-CdCd + L7: Cds-CdCd_Cds-CdCt + L7: Cds-CdCd_Cds-CdCb + L7: Cds-CdCd_Cds-CdCO + L7: Cds-CdCd_Cds-CdC=S + L7: Cds-CdCd_Cds-CtCt + L7: Cds-CdCd_Cds-CtCb + L7: Cds-CdCd_Cds-CtCO + L7: Cds-CdCd_Cds-CtC=S + L7: Cds-CdCd_Cds-CbCb + L7: Cds-CdCd_Cds-CbCO + L7: Cds-CdCd_Cds-CbC=S + L7: Cds-CdCd_Cds-COCO + L7: Cds-CdCd_Cds-COC=S + L7: Cds-CdCd_Cds-C=SC=S + L5: Cds-CdCt_Cds + L6: Cds-CdCt_Cds-HH + L6: Cds-CdCt_Cds-CsH + L6: Cds-CdCt_Cds-CsCs + L6: Cds-CdCt_Cds-OsH + L6: Cds-CdCt_Cds-OsCs + L6: Cds-CdCt_Cds-OsOs + L6: Cds-CdCt_Cds-SsH + L6: Cds-CdCt_Cds-SsCs + L6: Cds-CdCt_Cds-SsOs + L6: Cds-CdCt_Cds-SsSs + L6: Cds-CdCt_Cds-OneDe + L7: Cds-CdCt_Cds-OneDeH + L8: Cds-CdCt_Cds-CdH + L8: Cds-CdCt_Cds-CtH + L8: Cds-CdCt_Cds-CbH + L8: Cds-CdCt_Cds-COH + L8: Cds-CdCt_Cds-C=SH + L7: Cds-CdCt_Cds-OneDeCs + L8: Cds-CdCt_Cds-CdCs + L8: Cds-CdCt_Cds-CtCs + L8: Cds-CdCt_Cds-CbCs + L8: Cds-CdCt_Cds-COCs + L8: Cds-CdCt_Cds-C=SCs + L7: Cds-CdCt_Cds-OneDeOs + L8: Cds-CdCt_Cds-CdOs + L8: Cds-CdCt_Cds-CtOs + L8: Cds-CdCt_Cds-CbOs + L8: Cds-CdCt_Cds-COOs + L8: Cds-CdCt_Cds-C=SOs + L7: Cds-CdCt_Cds-OneDeSs + L8: Cds-CdCt_Cds-CdSs + L8: Cds-CdCt_Cds-CtSs + L8: Cds-CdCt_Cds-CbSs + L8: Cds-CdCt_Cds-COSs + L8: Cds-CdCt_Cds-C=SSs + L6: Cds-CdCt_Cds-TwoDe + L7: Cds-CdCt_Cds-CdCd + L7: Cds-CdCt_Cds-CdCt + L7: Cds-CdCt_Cds-CdCb + L7: Cds-CdCt_Cds-CdCO + L7: Cds-CdCt_Cds-CdC=S + L7: Cds-CdCt_Cds-CtCt + L7: Cds-CdCt_Cds-CtCb + L7: Cds-CdCt_Cds-CtCO + L7: Cds-CdCt_Cds-CtC=S + L7: Cds-CdCt_Cds-CbCb + L7: Cds-CdCt_Cds-CbCO + L7: Cds-CdCt_Cds-CbC=S + L7: Cds-CdCt_Cds-COCO + L7: Cds-CdCt_Cds-COC=S + L7: Cds-CdCt_Cds-C=SC=S + L5: Cds-CdCb_Cds + L5: Cds-CdCO_Cds + L5: Cds-CdC=S_Cds + L5: Cds-CtCt_Cds + L6: Cds-CtCt_Cds-HH + L6: Cds-CtCt_Cds-CsH + L6: Cds-CtCt_Cds-CsCs + L6: Cds-CtCt_Cds-OsH + L6: Cds-CtCt_Cds-OsCs + L6: Cds-CtCt_Cds-OsOs + L6: Cds-CtCt_Cds-SsH + L6: Cds-CtCt_Cds-SsCs + L6: Cds-CtCt_Cds-SsOs + L6: Cds-CtCt_Cds-SsSs + L6: Cds-CtCt_Cds-OneDe + L7: Cds-CtCt_Cds-OneDeH + L8: Cds-CtCt_Cds-CdH + L8: Cds-CtCt_Cds-CtH + L8: Cds-CtCt_Cds-CbH + L8: Cds-CtCt_Cds-COH + L8: Cds-CtCt_Cds-C=SH + L7: Cds-CtCt_Cds-OneDeCs + L8: Cds-CtCt_Cds-CdCs + L8: Cds-CtCt_Cds-CtCs + L8: Cds-CtCt_Cds-CbCs + L8: Cds-CtCt_Cds-COCs + L8: Cds-CtCt_Cds-C=SCs + L7: Cds-CtCt_Cds-OneDeOs + L8: Cds-CtCt_Cds-CdOs + L8: Cds-CtCt_Cds-CtOs + L8: Cds-CtCt_Cds-CbOs + L8: Cds-CtCt_Cds-COOs + L8: Cds-CtCt_Cds-C=SOs + L7: Cds-CtCt_Cds-OneDeSs + L8: Cds-CtCt_Cds-CdSs + L8: Cds-CtCt_Cds-CtSs + L8: Cds-CtCt_Cds-CbSs + L8: Cds-CtCt_Cds-COSs + L8: Cds-CtCt_Cds-C=SSs + L6: Cds-CtCt_Cds-TwoDe + L7: Cds-CtCt_Cds-CdCd + L7: Cds-CtCt_Cds-CdCt + L7: Cds-CtCt_Cds-CdCb + L7: Cds-CtCt_Cds-CdCO + L7: Cds-CtCt_Cds-CdC=S + L7: Cds-CtCt_Cds-CtCt + L7: Cds-CtCt_Cds-CtCb + L7: Cds-CtCt_Cds-CtCO + L7: Cds-CtCt_Cds-CtC=S + L7: Cds-CtCt_Cds-CbCb + L7: Cds-CtCt_Cds-CbCO + L7: Cds-CtCt_Cds-CbC=S + L7: Cds-CtCt_Cds-COCO + L7: Cds-CtCt_Cds-COC=S + L7: Cds-CtCt_Cds-C=SC=S + L5: Cds-CtCb_Cds + L5: Cds-CtCO_Cds + L5: Cds-CtC=S_Cds + L5: Cds-CbCb_Cds + L5: Cds-CbCO_Cds + L5: Cds-CbC=S_Cds + L5: Cds-COCO_Cds + L5: Cds-COC=S_Cds + L5: Cds-C=SC=S_Cds + L4: Cds-OJH_Cds + L5: Cds-OJH_Cds-HH + L5: Cds-OJH_Cds-CsH + L4: Cds-OJNonDe_Cds + L5: Cds-OJCs_Cds-HH + L4: Cds-OJDe_Cds + L3: Cds_Cdd + L4: Cds_Ca + L5: Cds-HH_Ca + L5: Cds-CsH_Ca + L5: Cds-CsCs_Ca + L5: Cds-OneDeH_Ca + L6: Cds-CdH_Ca + L6: Cds-CtH_Ca + L6: Cds-CbH_Ca + L6: Cds-COH_Ca + L6: Cds-C=SH_Ca + L5: Cds-OneDeCs_Ca + L6: Cds-CdCs_Ca + L6: Cds-CtCs_Ca + L6: Cds-CbCs_Ca + L6: Cds-COCs_Ca + L6: Cds-C=SCs_Ca + L5: Cds-TwoDe_Ca + L6: Cds-CdCd_Ca + L6: Cds-CdCt_Ca + L6: Cds-CdCb_Ca + L6: Cds-CdCO_Ca + L6: Cds-CdC=S_Ca + L6: Cds-CtCt_Ca + L6: Cds-CtCb_Ca + L6: Cds-CtCO_Ca + L6: Cds-CtC=S_Ca + L6: Cds-CbCb_Ca + L6: Cds-CbCO_Ca + L6: Cds-CbC=S_Ca + L6: Cds-COCO_Ca + L6: Cds-COC=S_Ca + L6: Cds-C=SC=S_Ca + L4: Cds_Ck + L5: Cds-HH_Ck + L5: Cds-CsH_Ck + L5: Cds-CsCs_Ck + L5: Cds-OneDeH_Ck + L5: Cds-OneDeCs_Ck + L5: Cds-TwoDe_Ck + L3: Cdd_Cds + L4: Ca_Cds + L5: Ca_Cds-HH + L5: Ca_Cds-CsH + L5: Ca_Cds-CsCs + L5: Ca_Cds-OneDeH + L6: Ca_Cds-CdH + L6: Ca_Cds-CtH + L6: Ca_Cds-CbH + L6: Ca_Cds-COH + L6: Ca_Cds-C=SH + L5: Ca_Cds-OneDeCs + L6: Ca_Cds-CdCs + L6: Ca_Cds-CtCs + L6: Ca_Cds-CbCs + L6: Ca_Cds-COCs + L6: Ca_Cds-C=SCs + L5: Ca_Cds-TwoDe + L6: Ca_Cds-CdCd + L6: Ca_Cds-CdCt + L6: Ca_Cds-CdCb + L6: Ca_Cds-CdCO + L6: Ca_Cds-CdC=S + L6: Ca_Cds-CtCt + L6: Ca_Cds-CtCb + L6: Ca_Cds-CtCO + L6: Ca_Cds-CtC=S + L6: Ca_Cds-CbCb + L6: Ca_Cds-CbCO + L6: Ca_Cds-CbC=S + L6: Ca_Cds-COCO + L6: Ca_Cds-COC=S + L6: Ca_Cds-C=SC=S + L4: Ck_Cds + L5: Ck_Cds-HH + L5: Ck_Cds-CsH + L5: Ck_Cds-CsCs + L5: Ck_Cds-OneDeH + L6: Ck_Cds-CdH + L6: Ck_Cds-CtH + L6: Ck_Cds-CbH + L6: Ck_Cds-COH + L6: Ck_Cds-C=SH + L5: Ck_Cds-OneDeCs + L6: Ck_Cds-CdCs + L6: Ck_Cds-CtCs + L6: Ck_Cds-CbCs + L6: Ck_Cds-COCs + L6: Ck_Cds-C=SCs + L5: Ck_Cds-TwoDe + L6: Ck_Cds-CdCd + L6: Ck_Cds-CdCt + L6: Ck_Cds-CdCb + L6: Ck_Cds-CdCO + L6: Ck_Cds-CdC=S + L6: Ck_Cds-CtCt + L6: Ck_Cds-CtCb + L6: Ck_Cds-CtCO + L6: Ck_Cds-CtC=S + L6: Ck_Cds-CbCb + L6: Ck_Cds-CbCO + L6: Ck_Cds-CbC=S + L6: Ck_Cds-COCO + L6: Ck_Cds-COC=S + L6: Ck_Cds-C=SC=S + L3: Cdd_Cdd + L4: Ca_Ca + L4: Ck_Ck + L4: Ca_Ck + L4: Ck_Ca + +// Not adapted + + L3: Cdd_Od + L4: CO2 + L4: Ck_O + L4: C=S_O + + L3: CO_O + L4: CO/H2_O + L4: CO/H/Nd_O + L5: CO/H/Cs + L4: CO/H/De_O + L4: CO/Nd2_O + L4: CO/Nd/De_O + L4: CO/De2_O + +// Untill here + + L3: Cds_Sd + L4: Cds-HH_Sd + L4: Cds-CsH_Sd + L4: Cds-CsCs_Sd + L4: Cds-OsH_Sd + L4: Cds-OsCs_Sd + L4: Cds-SsH_Sd + L4: Cds-SsCs_Sd + L4: Cds-OneDeH_Sd + L5: Cds-CdH_Sd + L5: Cds-CtH_Sd + L5: Cds-CbH_Sd + L5: Cds-COH_Sd + L5: Cds-C=SH_Sd + L4: Cds-OneDeCs_Sd + L5: Cds-CdCs_Sd + L5: Cds-CtCs_Sd + L5: Cds-CbCs_Sd + L5: Cds-COCs_Sd + L5: Cds-C=SCs_Sd + L4: Cds-TwoDe_Sd + L5: Cds-CdCd_Sd + L5: Cds-CdCt_Sd + L5: Cds-CdCb_Sd + L5: Cds-CdCO_Sd + L5: Cds-CdC=S_Sd + L5: Cds-CtCt_Sd + L5: Cds-CtCb_Sd + L5: Cds-CtCO_Sd + L5: Cds-CtC=S_Sd + L5: Cds-CbCb_Sd + L5: Cds-CbCO_Sd + L5: Cds-CbC=S_Sd + L5: Cds-COCO_Sd + L5: Cds-COC=S_Sd + L5: Cds-C=SC=S_Sd + L3: Cdd_Sd + L4: Cdd-Sd_Sd + L2: Ct_R + L3: Ct_Ct + L4: Ct-H_Ct-H + L4: Ct-H_Ct-Cs + L4: Ct-Cs_Ct-H + L4: Ct-Cs_Ct-Cs + L4: Ct-H_Ct-De + L5: Ct-H_Ct-Cd + L5: Ct-H_Ct-Ct + L5: Ct-H_Ct-Cb + L5: Ct-H_Ct-CO + L5: Ct-H_Ct-C=S + L4: Ct-Cs_Ct-De + L5: Ct-Cs_Ct-Cd + L5: Ct-Cs_Ct-Ct + L5: Ct-Cs_Ct-Cb + L5: Ct-Cs_Ct-CO + L5: Ct-Cs_Ct-C=S + L4: Ct-De_Ct-H + L5: Ct-Cd_Ct-H + L5: Ct-Ct_Ct-H + L5: Ct-Cb_Ct-H + L5: Ct-CO_Ct-H + L5: Ct-C=S_Ct-H + L4: Ct-De_Ct-Cs + L5: Ct-Cd_Ct-Cs + L5: Ct-Ct_Ct-Cs + L5: Ct-Cb_Ct-Cs + L5: Ct-CO_Ct-Cs + L5: Ct-C=S_Ct-Cs + L4: Ct-De_Ct-De + L5: Ct-Cd_Ct-Cd + L5: Ct-Cd_Ct-Ct + L5: Ct-Ct_Ct-Cd + L5: Ct-Ct_Ct-Ct + L2: Od_R + L3: Od_Cd + L4: Od_Cd-CsH + L3: Od_Cdd + L4: Od_Cdd-Od + L2: Sd_R + L3: Sd_Cd + L4: Sd_Cds-HH + L4: Sd_Cds-CsH + L4: Sd_Cds-OsH + L4: Sd_Cds-OsCs + L4: Sd_Cds-CsCs + L4: Sd_Cds-OneDeH + L5: Sd_Cds-CdH + L5: Sd_Cds-CtH + L5: Sd_Cds-CbH + L5: Sd_Cds-COH + L5: Sd_Cds-C=SH + L4: Sd_Cds-OneDeCs + L5: Sd_Cds-CdCs + L5: Sd_Cds-CtCs + L5: Sd_Cds-CbCs + L5: Sd_Cds-COCs + L5: Sd_Cds-C=SCs + L4: Sd_Cds-TwoDe + L5: Sd_Cds-CdCd + L5: Sd_Cds-CdCt + L5: Sd_Cds-CdCb + L5: Sd_Cds-CdCO + L5: Sd_Cds-CdC=S + L5: Sd_Cds-CtCt + L5: Sd_Cds-CtCb + L5: Sd_Cds-CtCO + L5: Sd_Cds-CtC=S + L5: Sd_Cds-CbCb + L5: Sd_Cds-CbCO + L5: Sd_Cds-CbC=S + L5: Sd_Cds-COCO + L5: Sd_Cds-COC=S + L5: Sd_Cds-C=SC=S + L3: Sd_Cdd + L4: Sd_Cdd-Sd + + +L1: YJ + L2: HJ + L2: CJ + L3: CsJ + L4: CsJ-HHH + L4: CsJ-CsHH + L4: CsJ-CsCsH + L4: CsJ-CsCsCs + L4: CsJ-OsHH + L4: CsJ-OsCsH + L4: CsJ-OsCsCs + L4: CsJ-OsOsH + L4: CsJ-OsOsCs + L4: CsJ-OsOsOs + L4: CsJ-SsHH + L4: CsJ-SsCsH + L4: CsJ-SsCsCs + L4: CsJ-SsSsH + L4: CsJ-SsSsCs + L4: CsJ-SsSsSs + L4: CsJ-OneDe + L5: CsJ-OneDeHH + L6: CsJ-CdHH + L6: CsJ-CtHH + L6: CsJ-CbHH + L6: CsJ-COHH + L6: CsJ-C=SHH + L5: CsJ-OneDeCsH + L6: CsJ-CdCsH + L6: CsJ-CtCsH + L6: CsJ-CbCsH + L6: CsJ-COCsH + L6: CsJ-C=SCsH + L5: CsJ-OneDeOsH + L5: CsJ-OneDeSsH + L5: CsJ-OneDeCsCs + L6: CsJ-CdCsCs + L6: CsJ-CtCsCs + L6: CsJ-CbCsCs + L6: CsJ-COCsCs + L6: CsJ-C=SCsCs + L5: CsJ-OneDeOsCs + L5: CsJ-OneDeSsCs + L5: CsJ-OneDeOsOs + L5: CsJ-OneDeOsSs + L5: CsJ-OneDeSsSs + L4: CsJ-TwoDe + L5: CsJ-TwoDeH + L6: CsJ-CdCdH + L6: CsJ-CdCtH + L6: CsJ-CdCbH + L6: CsJ-CdCOH + L6: CsJ-CdC=SH + L6: CsJ-CtCtH + L6: CsJ-CtCbH + L6: CsJ-CtCOH + L6: CsJ-CtC=SH + L6: CsJ-CbCbH + L6: CsJ-CbCOH + L6: CsJ-CbC=SH + L6: CsJ-COCOH + L6: CsJ-COC=SH + L6: CsJ-C=SC=SH + L5: CsJ-TwoDeCs + L6: CsJ-CdCdCs + L6: CsJ-CdCtCs + L6: CsJ-CdCbCs + L6: CsJ-CdCOCs + L6: CsJ-CdC=SCs + L6: CsJ-CtCtCs + L6: CsJ-CtCbCs + L6: CsJ-CtCOCs + L6: CsJ-CtC=SCs + L6: CsJ-CbCbCs + L6: CsJ-CbCOCs + L6: CsJ-CbC=SCs + L6: CsJ-COCOCs + L6: CsJ-COC=SCs + L6: CsJ-C=SC=SCs + L5: CsJ-TwoDeOs + L5: CsJ-TwoDeSs + L4: CsJ-ThreeDe + L3: CdsJ + L4: CdsJ-H + L4: CdsJ-Cs + L4: CdsJ-Cd + L4: CdsJ-Ct + L4: CdsJ-Cb + L4: CdsJ-CO + L4: CdsJ-C=S + L4: CdsJ-Os + L4: CdsJ-Ss + L3: CdsJ=Cdd + L3: CtJ + L3: CbJ + L3: C=SJ + L4: C=SJ-H + L4: C=SJ-Cs + L4: C=SJ-Cd + L4: C=SJ-Ct + L4: C=SJ-Cb + L4: C=SJ-CO + L4: C=SJ-C=S + L4: C=SJ-Os + L4: C=SJ-Ss + +// +// This section not updated yet +// + + L3: CO_rad + L4: CO_pri_rad + L4: CO_sec_rad + L5: CO_rad/NonDe + L5: CO_rad/OneDe + + L3: C2b + + L2: O_rad + L3: O_pri_rad + L3: O_sec_rad + L4: O_rad/NonDe + L4: O_rad/NonDeC + L4: O_rad/NonDeO + L4: O_rad/OneDe + L3: O2b + + L2: Y_1centerbirad + //L3: CO_birad + L3: O_atom_triplet + L3: CH2_triplet + L3: SJJ + // -// R_Addition_MultipleBond tree +// Up to here // -//////////////////////////////////////////////////////////////////////////////// - -L1: XZ - L2: CZ - L3: Cd_Cd - L4: Cd/H2 - L5: Cd/H2_Cd/H2 - L5: Cd/H2_Cd/H/Nd - L5: Cd/H2_Cd/H/De - L5: Cd/H2_Cd/Nd2 - L5: Cd/H2_Cd/Nd/De - L5: Cd/H2_Cd/De2 - L4: Cd/H/Nd - L5: Cd/H/Nd_Cd/H2 - L5: Cd/H/Nd_Cd/H/Nd - L5: Cd/H/Nd_Cd/H/De - L5: Cd/H/Nd_Cd/Nd2 - L5: Cd/H/Nd_Cd/Nd/De - L5: Cd/H/Nd_Cd/De2 - L4: Cd/H/De - L5: Cd/H/De_Cd/H2 - L5: Cd/H/De_Cd/H/Nd - L5: Cd/H/De_Cd/H/De - L5: Cd/H/De_Cd/Nd2 - L5: Cd/H/De_Cd/Nd/De - L5: Cd/H/De_Cd/De2 - L4: Cd/Nd2 - L5: Cd/Nd2_Cd/H2 - L5: Cd/Nd2_Cd/H/Nd - L5: Cd/Nd2_Cd/H/De - L5: Cd/Nd2_Cd/Nd2 - L5: Cd/Nd2_Cd/Nd/De - L5: Cd/Nd2_Cd/De2 - L4: Cd/Nd/De - L5: Cd/Nd/De_Cd/H2 - L5: Cd/Nd/De_Cd/H/Nd - L5: Cd/Nd/De_Cd/H/De - L5: Cd/Nd/De_Cd/Nd2 - L5: Cd/Nd/De_Cd/Nd/De - L5: Cd/Nd/De_Cd/De2 - L4: Cd/De2 - L5: Cd/De2_Cd/H2 - L5: Cd/De2_Cd/H/Nd - L5: Cd/De2_Cd/H/De - L5: Cd/De2_Cd/Nd2 - L5: Cd/De2_Cd/Nd/De - L5: Cd/De2_Cd/De2 - L3: Cd_Cdd - L4: Cd_Ca - L5: Cd/H2_Ca - L5: Cd/H/Nd_Ca - L5: Cd/H/De_Ca - L5: Cd/Nd2_Ca - L5: Cd/Nd/De_Ca - L5: Cd/De2_Ca - L4: Cd_Ck - L5: Cd/H2_Ck - L5: Cd/H/Nd_Ck - L5: Cd/H/De_Ck - L5: Cd/Nd2_Ck - L5: Cd/Nd/De_Ck - L5: Cd/De2_Ck - L3: Cdd_Cd - L4: Ca_Cd - L5: Ca_Cd/H2 - L5: Ca_Cd/H/Nd - L5: Ca_Cd/H/De - L5: Ca_Cd/Nd2 - L5: Ca_Cd/Nd/De - L5: Ca_Cd/De2 - L4: Ck_Cd - L5: Ck_Cd/H2 - L5: Ck_Cd/H/Nd - L5: Ck_Cd/H/De - L5: Ck_Cd/Nd2 - L5: Ck_Cd/Nd/De - L5: Ck_Cd/De2 - L3: Cdd_Cdd - L4: Ca_Ca - L4: Ck_Ck - L4: Ca_Ck - L4: Ck_Ca - L3: Cdd_Od - L4: CO2 - L4: Ck_O - L3: CO_O - L4: CO/H2_O - L4: CO/H/Nd_O - L4: CO/H/De_O - L4: CO/Nd2_O - L4: CO/Nd/De_O - L4: CO/De2_O - L3: Ct_Ct - L4: Ct/H_Ct/H - L4: Ct/H_Ct/Nd - L4: Ct/H_Ct/De - L4: Ct/Nd_Ct/H - L4: Ct/Nd_Ct/Nd - L4: Ct/Nd_Ct/De - L4: Ct/De_Ct/H - L4: Ct/De_Ct/Nd - L4: Ct/De_Ct/De - L2: OCO - L2: OSi - L2: OCddO - L2: OSiddO -L1: Y_rad_birad - L2: H_rad - L2: Ct_rad - L2: O_rad - L3: O_pri_rad - L3: O_sec_rad - L4: O_rad/NonDe - L4: O_rad/OneDe - L2: Cd_rad - L3: Cd_pri_rad - L3: Cd_sec_rad - L4: Cd_rad/NonDe - L4: Cd_rad/OneDe - L2: Cb_rad - L2: CO_rad - L3: CO_pri_rad - L3: CO_sec_rad - L4: CO_rad/NonDe - L4: CO_rad/OneDe - L2: Cs_rad - L3: C_methyl - L3: C_pri_rad - L4: C_rad/H2/Cs - L4: C_rad/H2/Cd - L4: C_rad/H2/Ct - L4: C_rad/H2/Cb - L4: C_rad/H2/CO - L4: C_rad/H2/O - L3: C_sec_rad - L4: C_rad/H/NonDeC - L4: C_rad/H/NonDeO - L5: C_rad/H/CsO - L5: C_rad/H/O2 - L4: C_rad/H/OneDe - L5: C_rad/H/OneDeC - L5: C_rad/H/OneDeO - L4: C_rad/H/TwoDe - L3: C_ter_rad - L4: C_rad/NonDeC - L5: C_rad/Cs3 - L5: C_rad/NDMustO - L4: C_rad/OneDe - L5: C_rad/Cs2 - L5: C_rad/ODMustO - L4: C_rad/TwoDe - L5: C_rad/Cs - L5: C_rad/TDMustO - L4: C_rad/ThreeDe - L2: Cd_pri_rad-Cdd/Cd + + L2: SJ + L3: SsJ + L4: SsJ-H + L4: SsJ-Cs + L4: SsJ-Ss + L4: SsJ-OneDe + L5: SsJ-Cd + L5: SsJ-Ct + L5: SsJ-Cb + L5: SsJ-CO + L5: SsJ-C=S + diff --git a/output/RMG_database/kinetics_groups/R_Recombination/comments.rst b/output/RMG_database/kinetics_groups/R_Recombination/comments.rst index f7cc1090dc..f022e641d3 100644 --- a/output/RMG_database/kinetics_groups/R_Recombination/comments.rst +++ b/output/RMG_database/kinetics_groups/R_Recombination/comments.rst @@ -1,1124 +1,1160 @@ -------- -General -------- -For some reason the definition of Cs_rad:: - - Cs_rad - 1 * C 1 - -which is not mutually exclusive from its L2 siblings such as:: - - Cd_rad - 1 * C 1 {2,D}, {3,S} - 2 C 0 {1,D} - 3 R 0 {1,S} - -is apparently not causing a problem - ------- -424 ------- - - ------- -425 ------- -[167] Dingle, J.R.; Le Roy, D.J.; J. Chem. Phys. 1950, 18, 1632. - -Absolute value measured directly. Excitation: thermal. H + H --> H2 Bath gas: C2H2 - -NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1950DIN/LER1632-1637:1 -***high probability of inaccuracy*** -Checked by Greg Magoon; I suspect the parameters in the paper come from a different reaction (maybe H + C2H2 -> products?); (even if it was the correct reaction, the parameters used by NIST and RMG appear to be based off of values from the abstract, but p. 1637 seems to suggest that it may be more complicated, perhaps a collision theory-type form as alluded to in the abstract...p. 1637 states "In calculating E1 allowance was made for the term T^1/2 appearing in the frequency factor.";if this is the case, then the NIST record is inaccurate; almost all the other papers in NIST database report 3rd order rate constant, which is proportional to [M]; the best assessment I have found is Stace and Murrell, IJCK, v. 10, p. 197-212, which seems to suggest bimolecular rate constant of at least ~10^14 at high pressure (over 3 orders of magnitude higher than this value); this paper and Troe, Ann. Rev. Phys. Chem. 1978. 29: 223-250. make reference to "diffusion" limitations at very high pressure; another (relatively minor) consideration is that we will probably want to divide the reported rate coefficient by 2 to correctly account for stoichiometry - ------- -426 ------- -[168] Takahashi, J.; Momose, T.; Shida, T. Bull. Chem. Soc. Jpn. 1994, 67, 74. - -H + CH3 --> CH4 - -CVTST calculation -NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1994TAK/MOM74-85:2 -Verified by Greg Magoon: RMG value agrees with NIST record, and the points in the NIST record agree with the values in Table 3 in the paper within 10%; note that a 3000K data point is also available in the paper, but doesn't seem to be considered in the NIST fit; also, note that a lot of other data for this reaction is available on the NIST site and in the paper - ------- -427 ------- -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -H + CH3 --> CH4 - -pg 870 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. - -RMG data matches reference data for k(infinity). - Verified by Karma James - -pg.903-906: Discussion on evaluated data - -H+CH3(+m) --> CH4(+m): RMG stores the recommended rate coefficient for k_inf. Recommended - -rate coefficient is that reported by Baulch et al. in previous literature review -(since no new experimental data had been reported since). -MRH 31-Aug-2009 - ------- -428 ------- -[169] Sillesen , A.; Ratajczak, E.; Pagsberg, P. Chem. Phys. Lett. 1993, 201, 171. -Data derived from fitting to a complex mechanism. Excitation: radiolysis, analysis: IR absroption. Pressure 0.10 bar - -H + C2H5 (+ M) --> C2H6 (+ M) (Rxn. 2b) - -***NHP*** -Verified by Greg Magoon; I changed the DA uncertainty from (times/divide)1.1 to (+/-)1E13, as this is what the abstract reports (also, Table 3 mentions uncertainties in the range of 10%-20%) - ------- -429 ------- -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. - ------- -430 ------- -[170] Munk, J; Pagsberg, P.; Ratajczak, E.; Sillensen, A. Chem. Phys. Lett. 1986, 132, 417. -Data derived from fitting to a complex mechanism. Excitation: electron beam, analysis: Vis-UV absorption. Pressure 1.0 atm - -H + isoC3H7 (+ M) --> C3H8 (+ M) (Rxn. 7) - -***NHP*** -Verified by Greg Magoon; I changed the DA uncertainty from (times/divide)1.25 to 0.3E+14, as reported in the paper - ------- -431 ------- -[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. -Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Pressure 0.13 atm. Original uncertainty 4.8E+13 - -H + C2H3 -> C2H4 (Rxn. VIIC) - -***NHP*** -Verified by Greg Magoon; note that the value in rateLibrary agrees with value reported in abstract, the value in Table III also includes contribution from Rxn. VIID, which apparently dominates at low pressures (p. 3222); DA uncertainty updated, as I have done elsewhere; also, for k, I calculate 1.2044E14 (which is very slightly different from 1.21 used here) - ------- -432 ------- -[165] Duran, R. P.; Amorebieta, V. T.; Colussi, A. J. J. Phys. Chem. 1988, 92, 636. -Ab initio - -H + C2H3 --> C2H4 (Rxn. 13) - -NIST Record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:10 -Verified by Greg Magoon; RMG and NIST data seem to be the same; presumably, NIST fit is based off of data in Table 3, but the fit isn't quite right, especially at 1500 K ; using the 700 and 1300 table values, I get Ea=1.03 kcal/mol; using 1300 K value, I get A = 5.66E14 cm^3/mol-s; fit seems to be essentially indistinguishable from data at end points, and error is just under 10% at 1000 K...since the NIST fit has a slightly lower maximum error, I will just leave it the way it is; aside: 10^9.7 prefactor mentioned on p. 637 doesn't seem consistent with NIST data or paper data in Table III; this is presumably high-pressure limit since no pressure-dependence is indicated in the table - ------- -433 ------- -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H + C2H --> C2H2 - -pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,4. - -Verified by Karma James - -NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) - -pg. 1218-1219: Discussion on evaluated data - -Recommended data (k_inf) based on reverse rate and equilibrium constant - -Fall-off and collisional efficiencies are available in reference -(although we do not store them in RMG_database) -MRH 28-Aug-2009 - ------- -434 ------- -[172] Davis, S. G.; Wang, H.; Brezinsky K.; Law C. K. Symp. Int. Combust. Proc. 1996, 26, 1025. -(1000-1200K, excitation : thermal, pressure 1.0 atm) - -[173] Ackerman, L.; Hippler, H.; Pagsberg, P.; Reihs, C.; Troe, J. J. Phys. Chem. 1990, 94, 5247. -(300K, absolute value measured directly, excitation : flash photolysis, analysis : VIS-UV absorption, pressure 0.01-0.99 atm) - -[172b] Emdee, J. L., Brezinsky, K., and Glassman, I., J. Phys. Chem. 96:2151–2161 (1992) DOI: 10.1021/j100184a025 -H + phenyl --> benzene (R1 in [172]) (Reaction 1 in [172b]) -Verified by Greg Magoon -[172]: reported rate coefficient is for k_inf (see Table 1); temperature range considered is 1000-1200 K; this paper cites: Emdee, J. L., Brezinsky, K., and Glassman, I., J. Phys. Chem. 96:2151–2161 (1992) DOI: 10.1021/j100184a025 (included as 172b, above), which, in turn, references [173] (Troe) paper...conditions for this paper are 1100 K - 1200 K -[173]: this contains the uncertainty estimate (see Table 2); I updated the DA uncertainty as I have done elsewhere; this seems to be the actual raw value that was subsequently interpreted/used in the paper cited by Ref. 172; conditions are 300 K and 1 bar, so apparently, the paper cited by Ref. 172 and/or Ref. 172 itself has assumed that it is in high-pressure limit and that it is temperature independent -[172b]: see Table III - ------- -435 ------- -[174] Tsuboi, T.; Katoh, M.; Kikuchi, S.; Hashimoto, K. Jpn J. Appl. Phys. 1981, 20, 985. -Data is estimated. Pressure 7.0 atm. - -H + HCO (+M) --> H2CO (+M) (Rxn -9) - -***NHP*** possible improvement for A (for rho = 1E-4): 6.61E10 -Verified by Greg Magoon; three A factors have been reported (for 3 different densities); the value currently used in the rateLibrary appears to come from the middle density: 5E-5 (mol/cm^3, I think);I have assumed that the 2nd two columns in Table II are for the reverse reaction reference for this value is apparently in Japanese (see *** note in Table 2); minor issue: I calculate -19/4.184 = -4.54 kcal/mol (vs. -4.53 in rateLibrary) - ------- -436 ------- -[106] Cobos, C. J.; Troe, J. J. Chem. Phys. 1985, 83, 1010. -Transition State Theory - -H + OH --> H2O - ------- -437 ------- -[175] Pesa, M. ; Pilling, M. J.; Robertson, S. H.; Wardlaw. J. Phys. Chem. A 1998, 102, 8526. -Canonical Flexible Transition State Theory - -CH3 + CH3 --> C2H6 (Same as 438) (Rxn. R1) - -NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1998PES/PIL8526-8536:1 -Verified by Greg Magoon; NIST record has slightly different parameters than RMG (it doesn't seem like best-fit parameters are reported in the paper); paper values for k_inf with alpha = 1 appear in Tables 5/11 and values for alpha = 0.7 appear in Tables 6/12; NIST parameters agree within 10% of k_inf values in the paper with alpha = 1 A^-1 (Tables 11) (though in paper, they seem to suggest that alpha = 0.7 A^-1 (Table 6/12) matches experimental data better); I am assuming that their k is for the reaction, as written, so that no factor of two correction is needed; RMG parameters seem to agree with Table 5 values within 10% (agreement may not be quite as good as NIST fit, though it is not immediately obvious which fit is better without looking closer/doing calculations) - ------- -438 ------- -[94] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; -Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CH3 + CH3 --> C2H6 (Same as 437) - -pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. - -RMG data matches reference data for k(infinity). - -Verified by Karma James - -pg.980-983: Discussion on evaluated data - -CH3+CH3(+m) --> C2H6(+m): RMG stores the recommended high-pressure limit rate coefficient, - -k_inf. "The recommended values are based mainly on the extensive sets of data -from Refs. 4, 10, 11, and 14 up to 1000K ..." -MRH 31-Aug-2009 - ------- -439 ------- -[94] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; -Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CH3 + C2H5 --> C3H8 - -pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. - -RMG data matches reference data for k(infinity). - -Verified by Karma James - -pg.991: Discussion on evaluated data - -CH3+C2H5(+m) --> C3H8(+m): RMG stores the recommended high-pressure limit rate coefficient, - -k_inf. "The recommended value for k_inf is a weighted average of earlier experiments -in agreement with SACM calculations following Ref.10. A temperature independent value -of k_inf is assumed until more definite experimental information is available." -MRH 31-Aug-2009 - ------- -440 ------- -[176] Tsang, W. Combust. Flame 1989, 78, 71. -RRK(M) extrapolation. - -CH3 + iso-C3H7 --> iso-C4H10 - -Verified by Greg Magoon; high-pressure rate constants are reported here; -I don't immediately see an explicit temperature range for the polynomial fits, -but the domain of the graphs agrees pretty well with the range in the rateLibrary -(though the graphs seem to go slightly higher, to 2000 K); the abstract says -"from room to combustion temperatures", so if anything, the range specified in -the rateLibrary is probably too narrow; minor: I calculate 1.1E-9*6.022141E23=6.624E14, -but rateLibrary has slightly different value of 6.64E14 - ------- -441 ------- -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. - -CH3 + tert-C4H9 --> neo-C5H12 - -pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 44,16. -Verified by Karma James - -NOTE: Data entry was not consistent w/recommended value in reference (pg. 36) - -MRH computes A=4.88E+15, n=-1, E=0, dA=*2.0 (11Aug2009) - -MRH interprets data in reference as 2.7E-11*(300/T)^-1, NOT 2.7E-11*exp(300/T) - -NOTE: kinetics.nist.gov has 2.7E-11*exp(300/T) expression in database - -kinetics.nist.gov also has A/n/E from 2006 paper by Klippenstein et al.; -the new rate expression matches Klippenstein's value better across the valid T range -pg.36: Discussion on evaluated data - -Entry 44,16(b) - -MRH computed geometric mean of CH3+CH3-->adduct (1.68x10^-9 * T^-0.64) and tC4H9+tC4H9-->adduct - -(4x10^-12 * (300/T)^1.5) to obtain: 5.909x10^-9 * T^-1.07. Setting the temperature -exponent equal to one and multiplying by 1 (*300/300) results in: 1.970x10^-11 * (300/T) -which is somewhat in agreement with the value recommended by Tsang. -MRH 31-Aug-2009 - ------- -442 ------- -[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. -Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Pressure 0.13 atm. Original Uncertainty 1.8E+13 - -CH3. + .HC=CH2 --> CH3HC=CH2 (Rxn. IIIC) - -***NHP*** -Verified by Greg Magoon; DA uncertainty updated, as I have done elsewhere - ------- -443 ------- -[177] Tokmakov, I. V.; Park, J.; Gheyas, S. I.; Lin, M. C. J. Phys. Chem. A. 1999, 103, 3636. -Data Derived from detailed balance/reverse rate. Uncertainty 8.0E-2. - -CH3 + phenyl --> C6H5CH3 (Rxn. 2) (cf. #444, below) - -***NHP*** -Verified by Greg Magoon; 0.05 kcal barrier changed to 0.046 as reported in paper; uncertainties are in abstract; more precise values appear in Tables 3,4; however, note: in text on p. 3639, A factor uncertainty is expressed as additive on log scale...value is relatively small, so it probably doesn't make that much of a difference; DA uncertainty was added and DE0 uncertainty was refined - ------- -444 ------- -[178] Park, J.; Cheyas, s. I.; Lin, M. C. Int. J. Chem. Kinet. 1999, 31, 645. -Absolute value measured directly. Excitation: flash photolysis, analysis : mass spectometry. Pressure 0.05 atm. Uncertainty 7.0E-02 - -CH3 + phenyl --> C6H5CH3 (Rxn. 4) (cf. #443, above) - -***NHP*** -Verified by Greg Magoon; values appear in Appendix A and (with uncertainty) on p. 649; total pressure around 3 torr (Table II); DA uncertainty was added and DE0 uncertainty was refined - ------- -445 ------- -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH3 + HCO --> CH3CHO - -pg 1095, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 16,15. - -Verified by Karma James - -pg. 1167: Discussion on evaluated data - -Recommended data calculated using reverse rate and equilibrium constant - -Authors note that their RRKM calculations suggest that rxn is very close -to high-P limit at low temperatures. -MRH 28-Aug-2009 - ------- -446 ------- -[179] Hassinen, E.; Kalliorinne, K; Koskikallio, J. Int. J. Chem. Kinet. 1990, 22, 741 -Data derived from fitting to a complex mechanism. Excitation : direct photolysis, analysis : GC. Pressure 96? and 99 kPa with He, 5.5 kPa and 25 kPa with CO2. - -CH3CO. + .CH3 --> (CH3)2CO (Rxn. 6) - -paper states reaction occurs close to high pressure limit (p. 742) -Verified by Greg Magoon; Note that the paper cites 4 other values for k6 from literature; perhaps uncertainty could be assigned based on these values; also, page 744 discusses "relatively large value of k6" potentially due to other reactions; p. 744: uncertainty estimated to be 20% -> I changed DA uncertainty from 0 to 8.4E+12 - ------- -447 ------- -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH3 + CH3CO --> (CH3)2CO - -pg 1103, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,16. - -Verified by Karma James - -NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) - -pg. 1232-1233: Discussion on evaluated data - -Recommended data computed using reverse rate constant (assuming pre-exponential factor - -of 5x10^16 s^-1) and equilibrium constant. -Fall-off curves and collisional efficiencies are reported (although we do not - -store them in RMG_database) -Rate coefficient expression given on pg. 1232 different from that reported in - -table on pg. 1103. Value in RMG and on kinetics.nist.gov agree with the -expression reported in table. -MRH 28-Aug-2009 - ------- -448 ------- -[94] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; -Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CH3 + .OH --> CH3OH - -pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. - -RMG data matches reference data for k(infinity). - -Verified by Karma James - -pg.933-934: Discussion of evaluated data - -OH+CH3(+m) --> CH3OH(+m): RMG stores the recommended high-pressure limit rate coefficient, - -k_inf. "The available database is still limited and more measurements are needed. -... The preferred k_inf is consistent with SACM estimates ..." -MRH 31-Aug-2009 - ------- -449 ------- -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH3 + CH3O --> (CH3)2O - -pg 1104, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,16. - -Verified by Karma James - -pg. 1247: Discussion on evaluated data - -Recommended data from study by Gray, Shaw, and Thynne (1967). Expression was - -estimated from rates of CH3+CH3=C2H6 and CH3O+CH3O=CH3OOCH3. -MRH 28-Aug-2009 - ------- -450 ------- -[95] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, T.; Kerr, -J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -.C2H5 + .C2H5 --> n-C4H10 - -pg.707: Discussion on evaluated data - -C2H5+C2H5 --> nC4H10: "The preferred rate coefficient is the mean of the results of - -Parkes and Quinn, Adachi et al., Demissy and Lesclaux, Pacey and Wimalasena, -Munk et al., Arthur, and Anastasi and Arthur which are all in substantial -agreement." -MRH 31-Aug-2009 - ------- -451 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C2H5 + iso-C3H7 --> iso-C5H12 - -pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,17. - -Verified by Karma James - -pg. 937-938: Discussion on evaluated data - -Entry 42,17 (a): No data available at the time. The author obtains the recommended - -rate coefficient expression by using the geometric mean rule (using the rxn rates -of C2H5+C2H5-->adduct and i-C3H7+i-C3H7-->adduct). -MRH 30-Aug-2009 - ------- -452 ------- -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -C2H5 + tert-C4H9 --> (CH3)3CCH2CH3 - -//DOES NOT MATCH! Reference: A = 9.6E+12, E0 = 0, n = -0.75, Database: A = 6.91E+14, E0 = 0, n = -0.75 - -//pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,17. - -//Verified by Karma James - -pg. 37 - -Data reported as kc = 1.6e-11 * (300/T)^0.75 - -When lumping the 1.6e-11 * 300^0.75, attain A=6.94e+14 -No experimental data, at the time - -Verified by MRH on 10Aug2009 - -pg.37: Discussion on evaluated data - -Entry 44,17(c): Recommended rate calculated by taking geometric mean of C2H5+C2H5-->adduct - -and tC4H9+tC4H9-->adduct rxns. -MRH 31-Aug-2009 - ------- -453 ------- -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H5 + HCO --> C2H5CHO - -pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,15. - -Verified by Karma James - -pg. 1179: Discussion on evaluated data - -Recommended data is based on the rate expression for CH3+CHO-->H3CCHO - -MRH 28-Aug-2009 - ------- -454 ------- -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H5 + CH3CO --> C2H5COCH3 - -pg 1103, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,17. - -Verified by Karma James - -pg. 1234: Discussion on evaluated data - -Recommended data is based on the rate expression for CH3+CH3CO-->(CH3)2CO - -MRH 28-Aug-2009 - ------- -455 ------- -[180] Fagerstrom, K.; Lund, A.; Mahmoud, G.; Jodkowski, J. T.; Ratajczak, E. Chem. Phys. Lett. 1993, 208, 321 -Excitation : radiolysis, analysis : VIS-UV absorption. Pressure 0.25-0.99 bar SF6. Original Uncertainty 1.0E+13. - -C2H5 + OH (+M) --> C2H5OH (+M) (Rxn. 1a) - -Verified by Greg Magoon; value reported for k1a,Infinity (high-pressure) appears to be theoretical rather than experimentally based; value in paper is 7.7+/-1.0E13 (rateLibrary originally had 7.69E13 with uncertainty of *1.1, so I changed it to match paper values); there doesn't seem to be an experimental value for k1a, but k(1a+1b) is slightly lower (6.5E13); experimentally, they say no pressure dependence observed in studied pressure range (p. 326) - ------- -456 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -Iso-C3H7 + iso-C3H7 --> (CH3)2CHCH(CH3)2 - -pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,42. - -//NOTE: For A value, Database value = 3.25E+14 and Reference value = 6.023E+12 - -Verified by Karma James - -MRH computes reference A value = 3.26E+14 (11Aug2009) - -pg. 946-947: Discussion on evaluated data - -Entry 42,42 (a): Multiple data available at low T. Author fit experimentally reported - -data to obtain recommended rate coefficient expression. Note: the author states -that more high-Temperature data points are necessary (to ensure a reasonable -fit at high-T). -MRH 30-Aug-2009 - ------- -457 ------- -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C3H7 + tert-C4H9 --> 2,2,3-trimethyl-butane - -//DOES NOT MATCH! Reference: A = 7.83E+12, E0 = 0, n = -1.1, Database: A = 4.12E+15, E0 = 0, n = -1.1 - -//pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,42. - -//Verified by Karma James - -pg. 46 - -Data reported as kc = 1.3e-11 * (300/T)^1.1 - -When lumping the 1.3e-11 * 300^1.1, attain A=4.15e+15 -No experimental data, at the time - -Verified by MRH on 10Aug2009 - -Entry 44,42(c): Recommended rate computed using geometric mean of iC3H7+iC3H7-->adduct - -and tC4H9+tC4H9-->adduct rxns. -MRH 31-Aug-2009 - ------- -458 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -Iso-C3H7 + CH3CO --> iso-C3H7COCH3 - -pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,22. - -//NOTE: For A value, Database value = 6.64E+13 and Reference value = 9.03E+12 - -Verified by Karma James - -MRH computes reference A value = 6.65E+13 (11Aug2009) - -pg. 943: Discussion on evaluated data - -Entry 42,22: No data available at the time. Author uses the geometrical mean rule - -(for the rxns i-C3H7+i-C3H7-->adduct and CH3CO+CH3CO-->adduct) to obtain -recommended rate coefficient expression -MRH 30-Aug-2009 - ------- -459 ------- -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -Iso-C3H7 + CH3O --> i-C3H7OCH3 - -pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,24. - -Verified by Karma James - -pg. 943: Discussion on evaluated data - -Entry 42,24 (b): No data available at the time. Author recommends rate coefficient - -based on CH3+CH3O-->adduct. -MRH 30-Aug-2009 - ------- -460 ------- -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -Tert-C4H9 + tert- C4H9 --> (CH3)3CC(CH3)3 - -//DOES NOT MATCH! Reference: A = 2.4E+12, E0 = 0, n = -1.5, Database: A = 1.24E+16, E0 = 0, n = -1.5 - -//pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,44. - -//Verified by Karma James - -pg. 47 - -Data reported as ka = 4e-12 * (300/T)^1.5 - -When lumping the 4e-12 * 300^1.5, attain A=1.25e+16 -Recommended data taken from expression computed by Parkes, Quinn (1976) - -Verified by MRH on 10Aug2009 - -Entry 44,44(a) - -MRH 31-Aug-2009 - ------- -461 ------- -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -Tert-C4H9 + HCO --> tert-C4H9CHO - -pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 44,15. - -Verified by Karma James - -pg.36: Discussion on evaluated data - -Entry 44,15(b): No data available at the time. Recommended rate coefficient is based - -on rate of rxn tC4H9+CH3-->adduct, but "slightly smaller" -MRH 31-Aug-2009 - ------- -462 ------- -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -Tert-C4H9 + CH3CO --> tert-C4H9COCH3 - -//DOES NOT MATCH! Reference: A = 1.08E+13, E0 = 0, n = -0.75, Database: A = 7.75E+14, E0 = 0, n = -0.75 - -//pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,22. - -//Verified by Karma James - -pg. 42 - -Data reported as k = 1.8e-11 * (300/T)^0.75 - -When lumping the 1.8e-11 * 300^0.75, attain A=7.81e+14 -No experimental data, at the time - -Verified by MRH on 10Aug2009 - -Entry 44,22: Recommended rate coefficient computed using geometric mean rule of - -tC4H9+tC4H9-->adduct and CH3CO+CH3CO-->adduct rxns -MRH 31-Aug-2009 - ------- -463 ------- -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -Tert-C4H9 + CH3O --> tert-C4H9OCH3 - -pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 44,24. - -Verified by Karma James - -pg.42-43: Discussion on evaluated data - -Entry 44,24(b): Rate coefficient calculated using geometric mean rule of tC4H9+tC4H9-->adduct - -and CH3O+CH3O-->adduct rxns -MRH 31-Aug-2009 - ------- -464 ------- -[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. -Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Original Uncertainty 1.2E+13. - -C2H3 + C2H3 --> (E)-CH2=CHCH=CH2 (Rxn. IIC) - -Verified by Greg Magoon; DA uncertainty updated, as I have done elsewhere; based on Eqs. 3, 6, it looks like a factor of two correction is not needed - ------- -465 ------- -[165] Duran, R. P.; Amorebieta, V. T.; Colussi, A. J. J. Phys. Chem. 1988, 92, 636. -Ab initio. Pressure 0.10-1.0 atm. - -C2H3 +.C2H --> CH2=CHC=CH (Rxn. 25) - -NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:4 -Verified by Greg Magoon; value confirmed from paper data in Table III; this is presumably high-pressure limit since no pressure-dependence is indicated in the table - ------- -466 ------- -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H3 + HCO --> CH2=CHCHO - -pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,15. - -Verified by Karma James - -pg. 1199: Discussion on evaluated data - -Recommended data based on rate expression for CH3+HCO-->CH3CHO - -Authors note that rate expression will be in fall-off region at high temperatures -MRH 28-Aug-2009 - ------- -467 ------- -[124] Heckmann, E.; Hippler, H.; Troe, J. Symp. Int. Combust. Proc.1996, 26, 543. -Absolute value measured directly. Excitation : thermal, analysis : Vis-UV absorption. - -Phenyl + Phenyl --> Biphenyl - ------- -468 ------- -[181] Park, J. ; Lin, M. C. J. Phys. Chem. A. 1997, 101, 14 -Absolute value measured directly. Excitation : flash photolysis, analysis : mass spectometry. Original Uncertainty 1.1E+12. - -phenyl + phenyl --> biphenyl (Reaction 1) - -***NHP*** -Verified by Greg Magoon: total pressure ~7 torr; DA uncertainty changed to additive, as reported in paper, and DE0 uncertainty was refined - ------- -469 ------- -[182] Stoeckel, F.; Schuh, M. D.; Goldstein, N.; Atkinson, G.H. Chem. Phys. 1985, 95, 135 -Absolute value measured directly. Excitation : flash photolysis, abalysis : VIS-UV absorption. Original uncertainty 1.2E+13. Pressure: 10 Torr (this is total pressure; see p. 141) - -HCO + HCO --> (CHO)2 - -***NHP*** -Verified by Greg Magoon: the existing k in the rateLibrary appeared to be off by a factor of two, since the paper uses d[HCO]/dt=-k*[HCO]^2; they report k=(5+/-2)*10^-11 molecules^-1*cm^3/s (references 9, 19, and 20 in this paper could have better data); I think in rateLibrary, we should have half of this (2.5 +/- 1), so I have changed the value in the rateLibrary accordingly (with 2nd opinion to confirm from MRH) - ------- -470 ------- -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -HCO + CH3CO --> CH3COCHO - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,15. - -Verified by Karma James - -pg. 1232: Discussion on evaluated data - -Recommended data is assigned a value of 3x10^-11 cm3/molecule*s (This appears to be - -the default value the authors assign for recombination rxns) -MRH 28-Aug-2009 - ------- -471 ------- -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH3CO + CH3CO --> (CH3CO)2 - -pg 1103, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,22. - -Verified by Karma James - -pg. 1234-1235: Discussion on evaluated data - -Recommended data is assigned based on 5 reported direct measurements of rate coefficient - -MRH 28-Aug-2009 - ------- -472 ------- -[183] DeMore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, M.J.; -Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M .J. JPL publication 97-4 1997, 1. - -(Rate constant is high pressure limit, original uncertainty 6.0E+12) - -[97] Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F., jr.; Kerr, J. A.; Rossi, M. J.; Troe, J. - -J. Phys. Chem. Ref. Data 1997, 26, 1329 - -OH + OH --> H2O2 - -Literature review: OH + OH (+m) --> H2OH - -pg.126: Recommended low-pressure and high-pressure limit rate coefficient - -pg.130 B2: Discussion on evaluated data. - -Authors recommend the fits by Zellner et al. in N2 and by Forster et al. -in 1-150kbar He scaled to N2. RMG stores the high-pressure limit (k_inf) -rate coefficient. -*** High-pressure rate coefficient. *** - -MRH 1-Sept-2009 - ------- -473 ------- -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH3O + CH3O --> CH3OOCH3 - -pg 1105, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,24. - -Verified by Karma James - -pg. 1251: Discussion on evaluated data (in theory) - -Online reference does not contain pg. 1251. The following discussion is based -on the information provided in the table on pg. 1105 -Entry 24,24 (b) - -MRH 28-Aug-2009 - ------- -474 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation, based on half that recommended by Allara and Shaw [146] for H (rad) and R (rad) recombination reactions - ------- -475 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation, based on recommendations of Tsang [92] for CH3 + tC4H9 - ------- -476 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation based on half Tsang's [91] recommendation for CH3 + iC3H7 - ------- -477 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation for neoC5H11 + iC3H7, similar to tC4H9 + iC4H9 - ------- -478 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation based on Tsang's [92] reccomendation for tC4H9 Curran's estimation. About a factor of 2 slower than other - -values from literature for smaller alkyl, based upon the consideration that rate constants decrease with the increasing size of R radical. - ------- -479 ------- -[159] Curran, H.J.; Pitz, W.J.; Westbrook, C.K.; Dagaut, P.; Boettner, J.-C.; Cathonnet, M. Int. J. Chem. Kinet. 1998, 30, 229. -Curran's estimation in DME modeling for ketohydroperoxide decomposition - -Apparently the number comes from estimate for reverse of Rxn. 337: HO2CH2OCHO -> .OCH2OCHO + .OH (2E13) (p. 234); reverse of Rxn. 191 (p. 238) would also be informative, but it doesn't seem to be disucussed in paper -Verified by Greg Magoon; it is not immediately clear whether this rate constant is for high pressure limit, but based on other references to high pressure limit in the paper, I suspect that it is a high pressure limit value - -*NHP = Not necessarily at high pressure limit - ------- -480 ------- -[142] Duchovic,R.J; Pettigrew,J D; Welling B; Shipchandler,T. *J. Chem Phys.* **105**, 10367 (1996) http://dx.doi.org/10.1063/1.472992 - -RRK(M) extrapolation. H + O2 --> OH + O - -C.D.W. divided rate expression by 2, to get rate of addition per site. - -Values (4.395E+10 1.00 0 0.45) confirmed to fit table (divided by 2) -by rwest@mit.edu 7-Sep-2009 - -Agreement with experimental data from Cobos et al. -(C. J. Cobos, H. Hippler, and J. Troe, *J. Phys. Chem.* 89, 342, 1985) -was promising **at low pressures**, but -"Significant deviations are observed between theory and experiment as the -high-pressure limit is approached." - -E.g., at 298 K - - "However, the value of - the high-pressure limit rate coefficient at 298.15 K for the - termolecular process computed with TST, model I, and - model II does not agree with the estimated high-pressure - limit value of Cobos et al. at that temperature. TST, - model I, and model II agree with one another, predicting a - value of Log10(k)=-10.7 where the value of the limiting - high-pressure rate coefficient k=2E-11 cm3/molecule/s at 298.15 K, - while Cobos et al. estimate a value of Log10(k)=-10.12 - (that is, k=7.5E-11 cm3/molecule/s)" - -The calculations used the *ab initio* PES of Walch et al., which was the best available in 1991. -(63) Walch, S. P.; Rohlfing, C. M.; Melius, C. F.; Bauschlicher, C. W. J. Chem. Phys. 1988, 88, 6273. -(64) Walch, S. P.; Rohlfing, C. M. J. Chem. Phys. 1989, 91, 2373. -(67) Walch, S. P.; Duchovic, R. J. J. Chem. Phys. 1991, 94, 7068. - -Many extensions and improvements are suggested for future work, which may well -have happened since the paper was published in 1996. Revision of this rate is recommended. - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. - ------- -481 ------- -[106] Cobos,C.J.;Troe,J.J. Chem. Phys 1985, 83,1010. - -Transition state theory. H+O2 -->HO2 - -C.D.W. divided rate expression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. - ------- -482 ------- -We are using a primary R. radical as a methyl radical. The rate comes from n-butyl. - -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. - -[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 - -Rates measurement of **n-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. - -C.D.W. divided rate expression by 2, to get rate of addition rate per site, -giving (2.26±0.42)E12 cm3/mole/sec. - - Rate constants for the reaction of four different butyl radicals with molecular oxygen - have been measured **at room temperature**. The radicals were generated by flash photolysis - and their time decay was followed with a photoionization mass spectrometer. The radical - concentrations were kept low to avoid complications from radical–radical reactions. - Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. - - The rate constants, in units of 10E−11 cm3/molecule/sec, are: - - * **n-butyl (0.75±0.14); (gives (2.26±0.42)E12 cm3/mole/sec when divided by 2 to get rate per site)** - * s-butyl (1.66±0.22); (gives (5.00±0.66)E12 cm3/mole/sec when divided by 2 to get rate per site) - * t-butyl (2.34±0.39); (gives (7.05±1.17)E12 cm3/mole/sec when divided by 2 to get rate per site) - * 3-hydroxy s-butyl (2.8±1.8). (gives (8.43±5.42)E12 cm3/mole/sec when divided by 2 to get rate per site) - - No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. - -Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K -has been assigned although the rate was only measured at 300K. -rwest@mit.edu 7-Sep-2009 - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. - ------- -483 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. - -[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 - -Rates measurement of **n-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. -C.D.W. divided rate expression by 2, to get rate of addition rate per site, -giving (2.26±0.42)E12 cm3/mole/sec. - - Rate constants for the reaction of four different butyl radicals with molecular oxygen - have been measured **at room temperature**. The radicals were generated by flash photolysis - and their time decay was followed with a photoionization mass spectrometer. The radical - concentrations were kept low to avoid complications from radical–radical reactions. - Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. - - The rate constants, in units of 10E−11 cm3/molecule/sec, are: - - * n-butyl (0.75±0.14); (gives (2.26±0.42)E12 cm3/mole/sec when divided by 2 to get rate per site) - * s-butyl (1.66±0.22); (gives (5.00±0.66)E12 cm3/mole/sec when divided by 2 to get rate per site) - * t-butyl (2.34±0.39); (gives (7.05±1.17)E12 cm3/mole/sec when divided by 2 to get rate per site) - * 3-hydroxy s-butyl (2.8±1.8). (gives (8.43±5.42)E12 cm3/mole/sec when divided by 2 to get rate per site) - - No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. - -Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K -has been assigned although the rate was only measured at 300K. - -rwest@mit.edu 7-Sep-2009 - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. - ------- -484 ------- -Lenhardt [143] measured (10.0±1.3)E12 cm3/mole/sec (at 300K, high pressure limit, from flash photolysis experiments.) -Atkinson [96], in their review, recommend 6.62E12 cm3/mole/sec. (according to Curran [8]). -Curran [8], in their modelling paper, refer to both these and chose and "intermediate" value of 7.54E12 cm3/mol/sec. - -Curran [8] is the rate adopted here, giving 3.77E+12 cm3/mole/sec when divided by two to give the rate of addition per site. -The uncertainty of 1E12 cm3/mole/sec was estimated from these values - - * [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - * [96] Atkinson,R; Baulch,D. L.; Cox R.A.;Hampson,R.F.,Jr.;Kerr,J.A;Rossi,M.J.;Troe,J. *J Phys. Chem. Ref. Data* 1997,26,521. - * [143] Lenhardt,T.M.;McDade,C.E.;Bayes,K.D.; *J. Chem Phys* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 - -Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K -has been assigned although the rate was only measured/estimated at 300K. - -rwest@mit.edu 7-Sep-2009 - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. - ------- -485 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. - -[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 - -Rates measurement of **t-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. -C.D.W. divided rate expression by 2, to get rate of addition rate per site, -giving (7.05±1.17)E12 cm3/mole/sec. - - Rate constants for the reaction of four different butyl radicals with molecular oxygen - have been measured **at room temperature**. The radicals were generated by flash photolysis - and their time decay was followed with a photoionization mass spectrometer. The radical - concentrations were kept low to avoid complications from radical–radical reactions. - Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. - - The rate constants, in units of 10E−11 cm3/molecule/sec, are: - - * n-butyl (0.75±0.14); (gives (2.26±0.42)E12 cm3/mole/sec when divided by 2 to get rate per site) - * s-butyl (1.66±0.22); (gives (5.00±0.66)E12 cm3/mole/sec when divided by 2 to get rate per site) - * **t-butyl (2.34±0.39); (gives (7.05±1.17)E12 cm3/mole/sec when divided by 2 to get rate per site)** - * 3-hydroxy s-butyl (2.8±1.8). (gives (8.43±5.42)E12 cm3/mole/sec when divided by 2 to get rate per site) - - No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. - -Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K -has been assigned although the rate was only measured at 300K. - -rwest@mit.edu 7-Sep-2009 - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. - ------- -486 ------- -[144] Bozzelli,J.W. J phys. Chem 1993, 97,4427. -RRKM extrapolation (adjusted to match data).O2 +CH = CH2CHOO. C.D.W. divided rate expression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. - ------- -488 ------- -[145] Yu,T.; Lin, M.C.J. Am. Chem.Soc.1994,116,9571. -O2+ phenyl --> phenyl dioxy. Absolute value measured directly. Pressure 0.03-0.11 atm. Excitation: Flash photolysis, analysis: Vis- UV absorption. C.D.W. divided rate epxression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. - ------- -489 ------- -[144] Bozzelli,J.W. J Phys. Chem. 1993, 97 , 4427. -RRKM extrapolation. O2 +HCO -->HC(O)O2. C.D.W. divided rate expression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. - ------- -490 ------- -[96] Atkinson,R; Baulch,D. L.; Cox R.A.;Hampson,R.F.,Jr.;Kerr,J.A;Rossi,M.J.;Troe,J.J Phys. Chem. Ref. Data 1997,26,521. -literature review. Rate constant is high pressure limit. O2+ CH3CO --> CH3C(O)OO C.D.W. divided rate expression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. - ------- -491 ------- -MRH estimate - -A reasonable estimate for the total k_inf(T) for the recombination of H radical with a heavy atom -is a temperature-independent 1e+14 cm3 mol-1 s-1. HOWEVER, the value I choose to store in the database -is 1e+13 cm3 mol-1 s-1, because this is the single-event value. Not knowing what species RMG will find -in trying this estimate, I want to fail on the low side. - -Using a hydrogen on a primary carbon as an example: Ethane has a multiplicity of six, iso-butane has a -multiplicity of nine, and neo-pentane has a multiplicity of 12. Using the 1e+13 cm3 mol-1 s-1 with any -of these multiplicities will not result in ridiculously fast kinetics. The purpose of adding entries -491 and 492 are to reduce the chance RMG sends ridiculously fast high-P-limit kinetics to fame, thereby -giving us ridiculously fast k(T,P) in our chem.inp files and causing stiffness issues in flame solvers. - -NOTE TO RMG USERS: If your model proves to be sensitive to the kinetics of the H+R(+M)=H-R(+M), I would -encourage you to run a fame job separately, with the 1e+14 cm3 mol-1 s-1 as the total k(T) (if no better -estimate is known). - ------- -492 ------- -MRH estimate - -A reasonable estimate for the total k_inf(T) for the recombination of two heavy atom radicals is a -temperature-independent 1e+13 cm3 mol-1 s-1. The actual high-P-limit k(T) sent to fame may be slightly -larger (e.g. neo-pentane has a multiplicity of four for breaking a C-CH3 bond) but this is still -reasonable. - -[Please read the comments for entry 491 - Y_rad + H_rad - for more background on the matter]. - + +For some reason the definition of Cs_rad:: + + Cs_rad + 1 * C 1 + +which is not mutually exclusive from its L2 siblings such as:: + + Cd_rad + 1 * C 1 {2,D}, {3,S} + 2 C 0 {1,D} + 3 R 0 {1,S} + +is apparently not causing a problem + +--- +425 +--- +[167] Dingle, J.R.; Le Roy, D.J.; J. Chem. Phys. 1950, 18, 1632. + +Absolute value measured directly. Excitation: thermal. H + H --> H2 Bath gas: C2H2 + +NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1950DIN/LER1632-1637:1 +***high probability of inaccuracy*** +Checked by Greg Magoon; I suspect the parameters in the paper come from a different reaction (maybe H + C2H2 -> products?); (even if it was the correct reaction, the parameters used by NIST and RMG appear to be based off of values from the abstract, but p. 1637 seems to suggest that it may be more complicated, perhaps a collision theory-type form as alluded to in the abstract...p. 1637 states "In calculating E1 allowance was made for the term T^1/2 appearing in the frequency factor.";if this is the case, then the NIST record is inaccurate; almost all the other papers in NIST database report 3rd order rate constant, which is proportional to [M]; the best assessment I have found is Stace and Murrell, IJCK, v. 10, p. 197-212, which seems to suggest bimolecular rate constant of at least ~10^14 at high pressure (over 3 orders of magnitude higher than this value); this paper and Troe, Ann. Rev. Phys. Chem. 1978. 29: 223-250. make reference to "diffusion" limitations at very high pressure; another (relatively minor) consideration is that we will probably want to divide the reported rate coefficient by 2 to correctly account for stoichiometry + +--- +426 +--- +[168] Takahashi, J.; Momose, T.; Shida, T. Bull. Chem. Soc. Jpn. 1994, 67, 74. + +H + CH3 --> CH4 + +CVTST calculation +NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1994TAK/MOM74-85:2 +Verified by Greg Magoon: RMG value agrees with NIST record, and the points in the NIST record agree with the values in Table 3 in the paper within 10%; note that a 3000K data point is also available in the paper, but doesn't seem to be considered in the NIST fit; also, note that a lot of other data for this reaction is available on the NIST site and in the paper + +--- +427 +--- +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +H + CH3 --> CH4 + +pg 870 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. + +RMG data matches reference data for k(infinity). + Verified by Karma James + +pg.903-906: Discussion on evaluated data + +H+CH3(+m) --> CH4(+m): RMG stores the recommended rate coefficient for k_inf. Recommended + +rate coefficient is that reported by Baulch et al. in previous literature review +(since no new experimental data had been reported since). +MRH 31-Aug-2009 + + +--- +428 +--- +[169] Sillesen , A.; Ratajczak, E.; Pagsberg, P. Chem. Phys. Lett. 1993, 201, 171. +Data derived from fitting to a complex mechanism. Excitation: radiolysis, analysis: IR absroption. Pressure 0.10 bar + +H + C2H5 (+ M) --> C2H6 (+ M) (Rxn. 2b) + +***NHP*** +Verified by Greg Magoon; I changed the DA uncertainty from (times/divide)1.1 to (+/-)1E13, as this is what the abstract reports (also, Table 3 mentions uncertainties in the range of 10%-20%) + +--- +429 +--- +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. + +--- +430 +--- +[170] Munk, J; Pagsberg, P.; Ratajczak, E.; Sillensen, A. Chem. Phys. Lett. 1986, 132, 417. +Data derived from fitting to a complex mechanism. Excitation: electron beam, analysis: Vis-UV absorption. Pressure 1.0 atm + +H + isoC3H7 (+ M) --> C3H8 (+ M) (Rxn. 7) + +***NHP*** +Verified by Greg Magoon; I changed the DA uncertainty from (times/divide)1.25 to 0.3E+14, as reported in the paper + +--- +431 +--- +[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. +Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Pressure 0.13 atm. Original uncertainty 4.8E+13 + +H + C2H3 -> C2H4 (Rxn. VIIC) + +***NHP*** +Verified by Greg Magoon; note that the value in rateLibrary agrees with value reported in abstract, the value in Table III also includes contribution from Rxn. VIID, which apparently dominates at low pressures (p. 3222); DA uncertainty updated, as I have done elsewhere; also, for k, I calculate 1.2044E14 (which is very slightly different from 1.21 used here) + +--- +432 +--- +[165] Duran, R. P.; Amorebieta, V. T.; Colussi, A. J. J. Phys. Chem. 1988, 92, 636. +Ab initio + +H + C2H3 --> C2H4 (Rxn. 13) + +NIST Record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:10 +Verified by Greg Magoon; RMG and NIST data seem to be the same; presumably, NIST fit is based off of data in Table 3, but the fit isn't quite right, especially at 1500 K ; using the 700 and 1300 table values, I get Ea=1.03 kcal/mol; using 1300 K value, I get A = 5.66E14 cm^3/mol-s; fit seems to be essentially indistinguishable from data at end points, and error is just under 10% at 1000 K...since the NIST fit has a slightly lower maximum error, I will just leave it the way it is; aside: 10^9.7 prefactor mentioned on p. 637 doesn't seem consistent with NIST data or paper data in Table III; this is presumably high-pressure limit since no pressure-dependence is indicated in the table + +--- +433 +--- +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H + C2H --> C2H2 + +pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,4. + +Verified by Karma James + +NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) + +pg. 1218-1219: Discussion on evaluated data + +Recommended data (k_inf) based on reverse rate and equilibrium constant + +Fall-off and collisional efficiencies are available in reference +(although we do not store them in RMG_database) +MRH 28-Aug-2009 + + +--- +434 +--- +[172] Davis, S. G.; Wang, H.; Brezinsky K.; Law C. K. Symp. Int. Combust. Proc. 1996, 26, 1025. +(1000-1200K, excitation : thermal, pressure 1.0 atm) + +[173] Ackerman, L.; Hippler, H.; Pagsberg, P.; Reihs, C.; Troe, J. J. Phys. Chem. 1990, 94, 5247. +(300K, absolute value measured directly, excitation : flash photolysis, analysis : VIS-UV absorption, pressure 0.01-0.99 atm) + +[172b] Emdee, J. L., Brezinsky, K., and Glassman, I., J. Phys. Chem. 96:2151–2161 (1992) DOI: 10.1021/j100184a025 +H + phenyl --> benzene (R1 in [172]) (Reaction 1 in [172b]) +Verified by Greg Magoon +[172]: reported rate coefficient is for k_inf (see Table 1); temperature range considered is 1000-1200 K; this paper cites: Emdee, J. L., Brezinsky, K., and Glassman, I., J. Phys. Chem. 96:2151–2161 (1992) DOI: 10.1021/j100184a025 (included as 172b, above), which, in turn, references [173] (Troe) paper...conditions for this paper are 1100 K - 1200 K +[173]: this contains the uncertainty estimate (see Table 2); I updated the DA uncertainty as I have done elsewhere; this seems to be the actual raw value that was subsequently interpreted/used in the paper cited by Ref. 172; conditions are 300 K and 1 bar, so apparently, the paper cited by Ref. 172 and/or Ref. 172 itself has assumed that it is in high-pressure limit and that it is temperature independent +[172b]: see Table III + +--- +435 +--- +[174] Tsuboi, T.; Katoh, M.; Kikuchi, S.; Hashimoto, K. Jpn J. Appl. Phys. 1981, 20, 985. +Data is estimated. Pressure 7.0 atm. + +H + HCO (+M) --> H2CO (+M) (Rxn -9) + +***NHP*** possible improvement for A (for rho = 1E-4): 6.61E10 +Verified by Greg Magoon; three A factors have been reported (for 3 different densities); the value currently used in the rateLibrary appears to come from the middle density: 5E-5 (mol/cm^3, I think);I have assumed that the 2nd two columns in Table II are for the reverse reaction reference for this value is apparently in Japanese (see *** note in Table 2); minor issue: I calculate -19/4.184 = -4.54 kcal/mol (vs. -4.53 in rateLibrary) + +--- +436 +--- +[106] Cobos, C. J.; Troe, J. J. Chem. Phys. 1985, 83, 1010. +Transition State Theory + +H + OH --> H2O + + +--- +437 +--- +[175] Pesa, M. ; Pilling, M. J.; Robertson, S. H.; Wardlaw. J. Phys. Chem. A 1998, 102, 8526. +Canonical Flexible Transition State Theory + +CH3 + CH3 --> C2H6 (Same as 438) (Rxn. R1) + +NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1998PES/PIL8526-8536:1 +Verified by Greg Magoon; NIST record has slightly different parameters than RMG (it doesn't seem like best-fit parameters are reported in the paper); paper values for k_inf with alpha = 1 appear in Tables 5/11 and values for alpha = 0.7 appear in Tables 6/12; NIST parameters agree within 10% of k_inf values in the paper with alpha = 1 A^-1 (Tables 11) (though in paper, they seem to suggest that alpha = 0.7 A^-1 (Table 6/12) matches experimental data better); I am assuming that their k is for the reaction, as written, so that no factor of two correction is needed; RMG parameters seem to agree with Table 5 values within 10% (agreement may not be quite as good as NIST fit, though it is not immediately obvious which fit is better without looking closer/doing calculations) + +--- +438 +--- +[94] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; +Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +CH3 + CH3 --> C2H6 (Same as 437) + +pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. + +RMG data matches reference data for k(infinity). + +Verified by Karma James + +pg.980-983: Discussion on evaluated data + +CH3+CH3(+m) --> C2H6(+m): RMG stores the recommended high-pressure limit rate coefficient, + +k_inf. "The recommended values are based mainly on the extensive sets of data +from Refs. 4, 10, 11, and 14 up to 1000K ..." +MRH 31-Aug-2009 + + +--- +439 +--- +[94] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; +Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +CH3 + C2H5 --> C3H8 + +pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. + +RMG data matches reference data for k(infinity). + +Verified by Karma James + +pg.991: Discussion on evaluated data + +CH3+C2H5(+m) --> C3H8(+m): RMG stores the recommended high-pressure limit rate coefficient, + +k_inf. "The recommended value for k_inf is a weighted average of earlier experiments +in agreement with SACM calculations following Ref.10. A temperature independent value +of k_inf is assumed until more definite experimental information is available." +MRH 31-Aug-2009 + + +--- +440 +--- +[176] Tsang, W. Combust. Flame 1989, 78, 71. +RRK(M) extrapolation. + +CH3 + iso-C3H7 --> iso-C4H10 + +Verified by Greg Magoon; high-pressure rate constants are reported here; +I don't immediately see an explicit temperature range for the polynomial fits, +but the domain of the graphs agrees pretty well with the range in the rateLibrary +(though the graphs seem to go slightly higher, to 2000 K); the abstract says +"from room to combustion temperatures", so if anything, the range specified in +the rateLibrary is probably too narrow; minor: I calculate 1.1E-9*6.022141E23=6.624E14, +but rateLibrary has slightly different value of 6.64E14 + +--- +441 +--- +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. + +CH3 + tert-C4H9 --> neo-C5H12 + +pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 44,16. +Verified by Karma James + +NOTE: Data entry was not consistent w/recommended value in reference (pg. 36) + +MRH computes A=4.88E+15, n=-1, E=0, dA=*2.0 (11Aug2009) + +MRH interprets data in reference as 2.7E-11*(300/T)^-1, NOT 2.7E-11*exp(300/T) + +NOTE: kinetics.nist.gov has 2.7E-11*exp(300/T) expression in database + +kinetics.nist.gov also has A/n/E from 2006 paper by Klippenstein et al.; +the new rate expression matches Klippenstein's value better across the valid T range +pg.36: Discussion on evaluated data + +Entry 44,16(b) + +MRH computed geometric mean of CH3+CH3-->adduct (1.68x10^-9 * T^-0.64) and tC4H9+tC4H9-->adduct + +(4x10^-12 * (300/T)^1.5) to obtain: 5.909x10^-9 * T^-1.07. Setting the temperature +exponent equal to one and multiplying by 1 (*300/300) results in: 1.970x10^-11 * (300/T) +which is somewhat in agreement with the value recommended by Tsang. +MRH 31-Aug-2009 + + +--- +442 +--- +[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. +Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Pressure 0.13 atm. Original Uncertainty 1.8E+13 + +CH3. + .HC=CH2 --> CH3HC=CH2 (Rxn. IIIC) + +***NHP*** +Verified by Greg Magoon; DA uncertainty updated, as I have done elsewhere + +--- +443 +--- +[177] Tokmakov, I. V.; Park, J.; Gheyas, S. I.; Lin, M. C. J. Phys. Chem. A. 1999, 103, 3636. +Data Derived from detailed balance/reverse rate. Uncertainty 8.0E-2. + +CH3 + phenyl --> C6H5CH3 (Rxn. 2) (cf. #444, below) + +***NHP*** +Verified by Greg Magoon; 0.05 kcal barrier changed to 0.046 as reported in paper; uncertainties are in abstract; more precise values appear in Tables 3,4; however, note: in text on p. 3639, A factor uncertainty is expressed as additive on log scale...value is relatively small, so it probably doesn't make that much of a difference; DA uncertainty was added and DE0 uncertainty was refined + +--- +444 +--- +[178] Park, J.; Cheyas, s. I.; Lin, M. C. Int. J. Chem. Kinet. 1999, 31, 645. +Absolute value measured directly. Excitation: flash photolysis, analysis : mass spectometry. Pressure 0.05 atm. Uncertainty 7.0E-02 + +CH3 + phenyl --> C6H5CH3 (Rxn. 4) (cf. #443, above) + +***NHP*** +Verified by Greg Magoon; values appear in Appendix A and (with uncertainty) on p. 649; total pressure around 3 torr (Table II); DA uncertainty was added and DE0 uncertainty was refined + +--- +445 +--- +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH3 + HCO --> CH3CHO + +pg 1095, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 16,15. + +Verified by Karma James + +pg. 1167: Discussion on evaluated data + +Recommended data calculated using reverse rate and equilibrium constant + +Authors note that their RRKM calculations suggest that rxn is very close +to high-P limit at low temperatures. +MRH 28-Aug-2009 + + +--- +446 +--- +[179] Hassinen, E.; Kalliorinne, K; Koskikallio, J. Int. J. Chem. Kinet. 1990, 22, 741 +Data derived from fitting to a complex mechanism. Excitation : direct photolysis, analysis : GC. Pressure 96? and 99 kPa with He, 5.5 kPa and 25 kPa with CO2. + +CH3CO. + .CH3 --> (CH3)2CO (Rxn. 6) + +paper states reaction occurs close to high pressure limit (p. 742) +Verified by Greg Magoon; Note that the paper cites 4 other values for k6 from literature; perhaps uncertainty could be assigned based on these values; also, page 744 discusses "relatively large value of k6" potentially due to other reactions; p. 744: uncertainty estimated to be 20% -> I changed DA uncertainty from 0 to 8.4E+12 + +--- +447 +--- +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH3 + CH3CO --> (CH3)2CO + +pg 1103, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,16. + +Verified by Karma James + +NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) + +pg. 1232-1233: Discussion on evaluated data + +Recommended data computed using reverse rate constant (assuming pre-exponential factor + +of 5x10^16 s^-1) and equilibrium constant. +Fall-off curves and collisional efficiencies are reported (although we do not + +store them in RMG_database) +Rate coefficient expression given on pg. 1232 different from that reported in + +table on pg. 1103. Value in RMG and on kinetics.nist.gov agree with the +expression reported in table. +MRH 28-Aug-2009 + + +--- +448 +--- +[94] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; +Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +CH3 + .OH --> CH3OH + +pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. + +RMG data matches reference data for k(infinity). + +Verified by Karma James + +pg.933-934: Discussion of evaluated data + +OH+CH3(+m) --> CH3OH(+m): RMG stores the recommended high-pressure limit rate coefficient, + +k_inf. "The available database is still limited and more measurements are needed. +... The preferred k_inf is consistent with SACM estimates ..." +MRH 31-Aug-2009 + + +--- +449 +--- +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH3 + CH3O --> (CH3)2O + +pg 1104, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,16. + +Verified by Karma James + +pg. 1247: Discussion on evaluated data + +Recommended data from study by Gray, Shaw, and Thynne (1967). Expression was + +estimated from rates of CH3+CH3=C2H6 and CH3O+CH3O=CH3OOCH3. +MRH 28-Aug-2009 + + +--- +450 +--- +[95] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, T.; Kerr, +J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +.C2H5 + .C2H5 --> n-C4H10 + +pg.707: Discussion on evaluated data + +C2H5+C2H5 --> nC4H10: "The preferred rate coefficient is the mean of the results of + +Parkes and Quinn, Adachi et al., Demissy and Lesclaux, Pacey and Wimalasena, +Munk et al., Arthur, and Anastasi and Arthur which are all in substantial +agreement." +MRH 31-Aug-2009 + + +--- +451 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C2H5 + iso-C3H7 --> iso-C5H12 + +pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,17. + +Verified by Karma James + +pg. 937-938: Discussion on evaluated data + +Entry 42,17 (a): No data available at the time. The author obtains the recommended + +rate coefficient expression by using the geometric mean rule (using the rxn rates +of C2H5+C2H5-->adduct and i-C3H7+i-C3H7-->adduct). +MRH 30-Aug-2009 + + +--- +452 +--- +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +C2H5 + tert-C4H9 --> (CH3)3CCH2CH3 + +//DOES NOT MATCH! Reference: A = 9.6E+12, E0 = 0, n = -0.75, Database: A = 6.91E+14, E0 = 0, n = -0.75 + +//pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,17. + +//Verified by Karma James + +pg. 37 + +Data reported as kc = 1.6e-11 * (300/T)^0.75 + +When lumping the 1.6e-11 * 300^0.75, attain A=6.94e+14 +No experimental data, at the time + +Verified by MRH on 10Aug2009 + +pg.37: Discussion on evaluated data + +Entry 44,17(c): Recommended rate calculated by taking geometric mean of C2H5+C2H5-->adduct + +and tC4H9+tC4H9-->adduct rxns. +MRH 31-Aug-2009 + + +--- +453 +--- +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H5 + HCO --> C2H5CHO + +pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,15. + +Verified by Karma James + +pg. 1179: Discussion on evaluated data + +Recommended data is based on the rate expression for CH3+CHO-->H3CCHO + +MRH 28-Aug-2009 + + +--- +454 +--- +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H5 + CH3CO --> C2H5COCH3 + +pg 1103, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,17. + +Verified by Karma James + +pg. 1234: Discussion on evaluated data + +Recommended data is based on the rate expression for CH3+CH3CO-->(CH3)2CO + +MRH 28-Aug-2009 + + +--- +455 +--- +[180] Fagerstrom, K.; Lund, A.; Mahmoud, G.; Jodkowski, J. T.; Ratajczak, E. Chem. Phys. Lett. 1993, 208, 321 +Excitation : radiolysis, analysis : VIS-UV absorption. Pressure 0.25-0.99 bar SF6. Original Uncertainty 1.0E+13. + +C2H5 + OH (+M) --> C2H5OH (+M) (Rxn. 1a) + +Verified by Greg Magoon; value reported for k1a,Infinity (high-pressure) appears to be theoretical rather than experimentally based; value in paper is 7.7+/-1.0E13 (rateLibrary originally had 7.69E13 with uncertainty of *1.1, so I changed it to match paper values); there doesn't seem to be an experimental value for k1a, but k(1a+1b) is slightly lower (6.5E13); experimentally, they say no pressure dependence observed in studied pressure range (p. 326) + +--- +456 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +Iso-C3H7 + iso-C3H7 --> (CH3)2CHCH(CH3)2 + +pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,42. + +//NOTE: For A value, Database value = 3.25E+14 and Reference value = 6.023E+12 + +Verified by Karma James + +MRH computes reference A value = 3.26E+14 (11Aug2009) + +pg. 946-947: Discussion on evaluated data + +Entry 42,42 (a): Multiple data available at low T. Author fit experimentally reported + +data to obtain recommended rate coefficient expression. Note: the author states +that more high-Temperature data points are necessary (to ensure a reasonable +fit at high-T). +MRH 30-Aug-2009 + + +--- +457 +--- +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C3H7 + tert-C4H9 --> 2,2,3-trimethyl-butane + +//DOES NOT MATCH! Reference: A = 7.83E+12, E0 = 0, n = -1.1, Database: A = 4.12E+15, E0 = 0, n = -1.1 + +//pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,42. + +//Verified by Karma James + +pg. 46 + +Data reported as kc = 1.3e-11 * (300/T)^1.1 + +When lumping the 1.3e-11 * 300^1.1, attain A=4.15e+15 +No experimental data, at the time + +Verified by MRH on 10Aug2009 + +Entry 44,42(c): Recommended rate computed using geometric mean of iC3H7+iC3H7-->adduct + +and tC4H9+tC4H9-->adduct rxns. +MRH 31-Aug-2009 + + +--- +458 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +Iso-C3H7 + CH3CO --> iso-C3H7COCH3 + +pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,22. + +//NOTE: For A value, Database value = 6.64E+13 and Reference value = 9.03E+12 + +Verified by Karma James + +MRH computes reference A value = 6.65E+13 (11Aug2009) + +pg. 943: Discussion on evaluated data + +Entry 42,22: No data available at the time. Author uses the geometrical mean rule + +(for the rxns i-C3H7+i-C3H7-->adduct and CH3CO+CH3CO-->adduct) to obtain +recommended rate coefficient expression +MRH 30-Aug-2009 + + +--- +459 +--- +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +Iso-C3H7 + CH3O --> i-C3H7OCH3 + +pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,24. + +Verified by Karma James + +pg. 943: Discussion on evaluated data + +Entry 42,24 (b): No data available at the time. Author recommends rate coefficient + +based on CH3+CH3O-->adduct. +MRH 30-Aug-2009 + + +--- +460 +--- +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +Tert-C4H9 + tert- C4H9 --> (CH3)3CC(CH3)3 + +//DOES NOT MATCH! Reference: A = 2.4E+12, E0 = 0, n = -1.5, Database: A = 1.24E+16, E0 = 0, n = -1.5 + +//pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,44. + +//Verified by Karma James + +pg. 47 + +Data reported as ka = 4e-12 * (300/T)^1.5 + +When lumping the 4e-12 * 300^1.5, attain A=1.25e+16 +Recommended data taken from expression computed by Parkes, Quinn (1976) + +Verified by MRH on 10Aug2009 + +Entry 44,44(a) + +MRH 31-Aug-2009 + + +--- +461 +--- +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +Tert-C4H9 + HCO --> tert-C4H9CHO + +pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 44,15. + +Verified by Karma James + +pg.36: Discussion on evaluated data + +Entry 44,15(b): No data available at the time. Recommended rate coefficient is based + +on rate of rxn tC4H9+CH3-->adduct, but "slightly smaller" +MRH 31-Aug-2009 + + +--- +462 +--- +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +Tert-C4H9 + CH3CO --> tert-C4H9COCH3 + +//DOES NOT MATCH! Reference: A = 1.08E+13, E0 = 0, n = -0.75, Database: A = 7.75E+14, E0 = 0, n = -0.75 + +//pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,22. + +//Verified by Karma James + +pg. 42 + +Data reported as k = 1.8e-11 * (300/T)^0.75 + +When lumping the 1.8e-11 * 300^0.75, attain A=7.81e+14 +No experimental data, at the time + +Verified by MRH on 10Aug2009 + +Entry 44,22: Recommended rate coefficient computed using geometric mean rule of + +tC4H9+tC4H9-->adduct and CH3CO+CH3CO-->adduct rxns +MRH 31-Aug-2009 + + +--- +463 +--- +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +Tert-C4H9 + CH3O --> tert-C4H9OCH3 + +pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 44,24. + +Verified by Karma James + +pg.42-43: Discussion on evaluated data + +Entry 44,24(b): Rate coefficient calculated using geometric mean rule of tC4H9+tC4H9-->adduct + +and CH3O+CH3O-->adduct rxns +MRH 31-Aug-2009 + + +--- +464 +--- +[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. +Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Original Uncertainty 1.2E+13. + +C2H3 + C2H3 --> (E)-CH2=CHCH=CH2 (Rxn. IIC) + +Verified by Greg Magoon; DA uncertainty updated, as I have done elsewhere; based on Eqs. 3, 6, it looks like a factor of two correction is not needed + +--- +465 +--- +[165] Duran, R. P.; Amorebieta, V. T.; Colussi, A. J. J. Phys. Chem. 1988, 92, 636. +Ab initio. Pressure 0.10-1.0 atm. + +C2H3 +.C2H --> CH2=CHC=CH (Rxn. 25) + +NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:4 +Verified by Greg Magoon; value confirmed from paper data in Table III; this is presumably high-pressure limit since no pressure-dependence is indicated in the table + +--- +466 +--- +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H3 + HCO --> CH2=CHCHO + +pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,15. + +Verified by Karma James + +pg. 1199: Discussion on evaluated data + +Recommended data based on rate expression for CH3+HCO-->CH3CHO + +Authors note that rate expression will be in fall-off region at high temperatures +MRH 28-Aug-2009 + + +--- +467 +--- +[124] Heckmann, E.; Hippler, H.; Troe, J. Symp. Int. Combust. Proc.1996, 26, 543. +Absolute value measured directly. Excitation : thermal, analysis : Vis-UV absorption. + +Phenyl + Phenyl --> Biphenyl + + +--- +468 +--- +[181] Park, J. ; Lin, M. C. J. Phys. Chem. A. 1997, 101, 14 +Absolute value measured directly. Excitation : flash photolysis, analysis : mass spectometry. Original Uncertainty 1.1E+12. + +phenyl + phenyl --> biphenyl (Reaction 1) + +***NHP*** +Verified by Greg Magoon: total pressure ~7 torr; DA uncertainty changed to additive, as reported in paper, and DE0 uncertainty was refined + +--- +469 +--- +[182] Stoeckel, F.; Schuh, M. D.; Goldstein, N.; Atkinson, G.H. Chem. Phys. 1985, 95, 135 +Absolute value measured directly. Excitation : flash photolysis, abalysis : VIS-UV absorption. Original uncertainty 1.2E+13. Pressure: 10 Torr (this is total pressure; see p. 141) + +HCO + HCO --> (CHO)2 + +***NHP*** +Verified by Greg Magoon: the existing k in the rateLibrary appeared to be off by a factor of two, since the paper uses d[HCO]/dt=-k*[HCO]^2; they report k=(5+/-2)*10^-11 molecules^-1*cm^3/s (references 9, 19, and 20 in this paper could have better data); I think in rateLibrary, we should have half of this (2.5 +/- 1), so I have changed the value in the rateLibrary accordingly (with 2nd opinion to confirm from MRH) + +--- +470 +--- +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +HCO + CH3CO --> CH3COCHO + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,15. + +Verified by Karma James + +pg. 1232: Discussion on evaluated data + +Recommended data is assigned a value of 3x10^-11 cm3/molecule*s (This appears to be + +the default value the authors assign for recombination rxns) +MRH 28-Aug-2009 + + +--- +471 +--- +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH3CO + CH3CO --> (CH3CO)2 + +pg 1103, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,22. + +Verified by Karma James + +pg. 1234-1235: Discussion on evaluated data + +Recommended data is assigned based on 5 reported direct measurements of rate coefficient + +MRH 28-Aug-2009 + + +--- +472 +--- +[183] DeMore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, M.J.; +Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M .J. JPL publication 97-4 1997, 1. + +(Rate constant is high pressure limit, original uncertainty 6.0E+12) + +[97] Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F., jr.; Kerr, J. A.; Rossi, M. J.; Troe, J. + +J. Phys. Chem. Ref. Data 1997, 26, 1329 + +OH + OH --> H2O2 + +Literature review: OH + OH (+m) --> H2OH + +pg.126: Recommended low-pressure and high-pressure limit rate coefficient + +pg.130 B2: Discussion on evaluated data. + +Authors recommend the fits by Zellner et al. in N2 and by Forster et al. +in 1-150kbar He scaled to N2. RMG stores the high-pressure limit (k_inf) +rate coefficient. +*** High-pressure rate coefficient. *** + +MRH 1-Sept-2009 + + +--- +473 +--- +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH3O + CH3O --> CH3OOCH3 + +pg 1105, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,24. + +Verified by Karma James + +pg. 1251: Discussion on evaluated data (in theory) + +Online reference does not contain pg. 1251. The following discussion is based +on the information provided in the table on pg. 1105 +Entry 24,24 (b) + +MRH 28-Aug-2009 + + +--- +474 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation, based on half that recommended by Allara and Shaw [146] for H (rad) and R (rad) recombination reactions + + +--- +475 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation, based on recommendations of Tsang [92] for CH3 + tC4H9 + + +--- +476 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation based on half Tsang's [91] recommendation for CH3 + iC3H7 + + +--- +477 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation for neoC5H11 + iC3H7, similar to tC4H9 + iC4H9 + + +--- +478 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation based on Tsang's [92] reccomendation for tC4H9 Curran's estimation. About a factor of 2 slower than other + +values from literature for smaller alkyl, based upon the consideration that rate constants decrease with the increasing size of R radical. + + +--- +479 +--- +[159] Curran, H.J.; Pitz, W.J.; Westbrook, C.K.; Dagaut, P.; Boettner, J.-C.; Cathonnet, M. Int. J. Chem. Kinet. 1998, 30, 229. +Curran's estimation in DME modeling for ketohydroperoxide decomposition + +Apparently the number comes from estimate for reverse of Rxn. 337: HO2CH2OCHO -> .OCH2OCHO + .OH (2E13) (p. 234); reverse of Rxn. 191 (p. 238) would also be informative, but it doesn't seem to be disucussed in paper +Verified by Greg Magoon; it is not immediately clear whether this rate constant is for high pressure limit, but based on other references to high pressure limit in the paper, I suspect that it is a high pressure limit value + +*NHP = Not necessarily at high pressure limit + + +--- +480 +--- +[142] Duchovic,R.J; Pettigrew,J D; Welling B; Shipchandler,T. *J. Chem Phys.* **105**, 10367 (1996) http://dx.doi.org/10.1063/1.472992 + +RRK(M) extrapolation. H + O2 --> OH + O + +C.D.W. divided rate expression by 2, to get rate of addition per site. + +Values (4.395E+10 1.00 0 0.45) confirmed to fit table (divided by 2) +by rwest@mit.edu 7-Sep-2009 + +Agreement with experimental data from Cobos et al. +(C. J. Cobos, H. Hippler, and J. Troe, *J. Phys. Chem.* 89, 342, 1985) +was promising **at low pressures**, but +"Significant deviations are observed between theory and experiment as the +high-pressure limit is approached." + +E.g., at 298 K + + "However, the value of + the high-pressure limit rate coefficient at 298.15 K for the + termolecular process computed with TST, model I, and + model II does not agree with the estimated high-pressure + limit value of Cobos et al. at that temperature. TST, + model I, and model II agree with one another, predicting a + value of Log10(k)=-10.7 where the value of the limiting + high-pressure rate coefficient k=2E-11 cm3/molecule/s at 298.15 K, + while Cobos et al. estimate a value of Log10(k)=-10.12 + (that is, k=7.5E-11 cm3/molecule/s)" + +The calculations used the *ab initio* PES of Walch et al., which was the best available in 1991. +(63) Walch, S. P.; Rohlfing, C. M.; Melius, C. F.; Bauschlicher, C. W. J. Chem. Phys. 1988, 88, 6273. +(64) Walch, S. P.; Rohlfing, C. M. J. Chem. Phys. 1989, 91, 2373. +(67) Walch, S. P.; Duchovic, R. J. J. Chem. Phys. 1991, 94, 7068. + +Many extensions and improvements are suggested for future work, which may well +have happened since the paper was published in 1996. Revision of this rate is recommended. + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + + +--- +481 +--- +[106] Cobos,C.J.;Troe,J.J. Chem. Phys 1985, 83,1010. + +Transition state theory. H+O2 -->HO2 + +C.D.W. divided rate expression by 2, to get rate of addition per site + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +--- +482 +--- +We are using a primary R. radical as a methyl radical. The rate comes from n-butyl. + +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. + +[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 + +Rates measurement of **n-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. + +C.D.W. divided rate expression by 2, to get rate of addition rate per site, +giving (2.26±0.42)E12 cm3/mole/sec. + + Rate constants for the reaction of four different butyl radicals with molecular oxygen + have been measured **at room temperature**. The radicals were generated by flash photolysis + and their time decay was followed with a photoionization mass spectrometer. The radical + concentrations were kept low to avoid complications from radical–radical reactions. + Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. + + The rate constants, in units of 10E−11 cm3/molecule/sec, are: + + * **n-butyl (0.75±0.14); (gives (2.26±0.42)E12 cm3/mole/sec when divided by 2 to get rate per site)** + * s-butyl (1.66±0.22); (gives (5.00±0.66)E12 cm3/mole/sec when divided by 2 to get rate per site) + * t-butyl (2.34±0.39); (gives (7.05±1.17)E12 cm3/mole/sec when divided by 2 to get rate per site) + * 3-hydroxy s-butyl (2.8±1.8). (gives (8.43±5.42)E12 cm3/mole/sec when divided by 2 to get rate per site) + + No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. + +Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K +has been assigned although the rate was only measured at 300K. +rwest@mit.edu 7-Sep-2009 + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +--- +483 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. + +[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 + +Rates measurement of **n-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. +C.D.W. divided rate expression by 2, to get rate of addition rate per site, +giving (2.26±0.42)E12 cm3/mole/sec. + + Rate constants for the reaction of four different butyl radicals with molecular oxygen + have been measured **at room temperature**. The radicals were generated by flash photolysis + and their time decay was followed with a photoionization mass spectrometer. The radical + concentrations were kept low to avoid complications from radical–radical reactions. + Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. + + The rate constants, in units of 10E−11 cm3/molecule/sec, are: + + * n-butyl (0.75±0.14); (gives (2.26±0.42)E12 cm3/mole/sec when divided by 2 to get rate per site) + * s-butyl (1.66±0.22); (gives (5.00±0.66)E12 cm3/mole/sec when divided by 2 to get rate per site) + * t-butyl (2.34±0.39); (gives (7.05±1.17)E12 cm3/mole/sec when divided by 2 to get rate per site) + * 3-hydroxy s-butyl (2.8±1.8). (gives (8.43±5.42)E12 cm3/mole/sec when divided by 2 to get rate per site) + + No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. + +Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K +has been assigned although the rate was only measured at 300K. + +rwest@mit.edu 7-Sep-2009 + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +--- +484 +--- + +Lenhardt [143] measured (10.0±1.3)E12 cm3/mole/sec (at 300K, high pressure limit, from flash photolysis experiments.) +Atkinson [96], in their review, recommend 6.62E12 cm3/mole/sec. (according to Curran [8]). +Curran [8], in their modelling paper, refer to both these and chose and "intermediate" value of 7.54E12 cm3/mol/sec. + +Curran [8] is the rate adopted here, giving 3.77E+12 cm3/mole/sec when divided by two to give the rate of addition per site. +The uncertainty of 1E12 cm3/mole/sec was estimated from these values + + * [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + * [96] Atkinson,R; Baulch,D. L.; Cox R.A.;Hampson,R.F.,Jr.;Kerr,J.A;Rossi,M.J.;Troe,J. *J Phys. Chem. Ref. Data* 1997,26,521. + * [143] Lenhardt,T.M.;McDade,C.E.;Bayes,K.D.; *J. Chem Phys* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 + +Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K +has been assigned although the rate was only measured/estimated at 300K. + +rwest@mit.edu 7-Sep-2009 + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +--- +485 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. + +[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 + +Rates measurement of **t-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. +C.D.W. divided rate expression by 2, to get rate of addition rate per site, +giving (7.05±1.17)E12 cm3/mole/sec. + + Rate constants for the reaction of four different butyl radicals with molecular oxygen + have been measured **at room temperature**. The radicals were generated by flash photolysis + and their time decay was followed with a photoionization mass spectrometer. The radical + concentrations were kept low to avoid complications from radical–radical reactions. + Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. + + The rate constants, in units of 10E−11 cm3/molecule/sec, are: + + * n-butyl (0.75±0.14); (gives (2.26±0.42)E12 cm3/mole/sec when divided by 2 to get rate per site) + * s-butyl (1.66±0.22); (gives (5.00±0.66)E12 cm3/mole/sec when divided by 2 to get rate per site) + * **t-butyl (2.34±0.39); (gives (7.05±1.17)E12 cm3/mole/sec when divided by 2 to get rate per site)** + * 3-hydroxy s-butyl (2.8±1.8). (gives (8.43±5.42)E12 cm3/mole/sec when divided by 2 to get rate per site) + + No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. + +Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K +has been assigned although the rate was only measured at 300K. + +rwest@mit.edu 7-Sep-2009 + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +--- +486 +--- +[144] Bozzelli,J.W. J phys. Chem 1993, 97,4427. +RRKM extrapolation (adjusted to match data).O2 +CH = CH2CHOO. C.D.W. divided rate expression by 2, to get rate of addition per site + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +--- +487 +--- +Estimated to be the same as Cd_pri_rad+O2. + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +--- +488 +--- +[145] Yu,T.; Lin, M.C.J. Am. Chem.Soc.1994,116,9571. +O2+ phenyl --> phenyl dioxy. Absolute value measured directly. Pressure 0.03-0.11 atm. Excitation: Flash photolysis, analysis: Vis- UV absorption. C.D.W. divided rate epxression by 2, to get rate of addition per site + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +--- +489 +--- +[144] Bozzelli,J.W. J Phys. Chem. 1993, 97 , 4427. +RRKM extrapolation. O2 +HCO -->HC(O)O2. C.D.W. divided rate expression by 2, to get rate of addition per site + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +--- +490 +--- +[96] Atkinson,R; Baulch,D. L.; Cox R.A.;Hampson,R.F.,Jr.;Kerr,J.A;Rossi,M.J.;Troe,J.J Phys. Chem. Ref. Data 1997,26,521. +literature review. Rate constant is high pressure limit. O2+ CH3CO --> CH3C(O)OO C.D.W. divided rate expression by 2, to get rate of addition per site + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +--- +491 +--- +MRH estimate + +A reasonable estimate for the total k_inf(T) for the recombination of H radical with a heavy atom +is a temperature-independent 1e+14 cm3 mol-1 s-1. HOWEVER, the value I choose to store in the database +is 1e+13 cm3 mol-1 s-1, because this is the single-event value. Not knowing what species RMG will find +in trying this estimate, I want to fail on the low side. + +Using a hydrogen on a primary carbon as an example: Ethane has a multiplicity of six, iso-butane has a +multiplicity of nine, and neo-pentane has a multiplicity of 12. Using the 1e+13 cm3 mol-1 s-1 with any +of these multiplicities will not result in ridiculously fast kinetics. The purpose of adding entries +491 and 492 are to reduce the chance RMG sends ridiculously fast high-P-limit kinetics to fame, thereby +giving us ridiculously fast k(T,P) in our chem.inp files and causing stiffness issues in flame solvers. + +NOTE TO RMG USERS: If your model proves to be sensitive to the kinetics of the H+R(+M)=H-R(+M), I would +encourage you to run a fame job separately, with the 1e+14 cm3 mol-1 s-1 as the total k(T) (if no better +estimate is known). + +--- +492 +--- +MRH estimate + +A reasonable estimate for the total k_inf(T) for the recombination of two heavy atom radicals is a +temperature-independent 1e+13 cm3 mol-1 s-1. The actual high-P-limit k(T) sent to fame may be slightly +larger (e.g. neo-pentane has a multiplicity of four for breaking a C-CH3 bond) but this is still +reasonable. + +[Please read the comments for entry 491 - Y_rad + H_rad - for more background on the matter]. \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/R_Recombination/dictionary.txt b/output/RMG_database/kinetics_groups/R_Recombination/dictionary.txt index 738c785091..a64a431f70 100755 --- a/output/RMG_database/kinetics_groups/R_Recombination/dictionary.txt +++ b/output/RMG_database/kinetics_groups/R_Recombination/dictionary.txt @@ -1,273 +1,501 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// R_Recombination dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//f06 : radical recombination (C.D.W. last modified : 1/24/03) +// SR, JS, get rid of biradical, 1/28/03 +// SR checked this on 1/31/2003 -H_rad -1 * H 1 - -Ct_rad -1 * C 1 {2,T} -2 C 0 {1,T} - -O_rad -1 * O 1 {2,S} -2 R 0 {1,S} - -O_pri_rad -1 * O 1 {2,S} -2 H 0 {1,S} - -O_sec_rad -1 * O 1 {2,S} -2 R!H 0 {1,S} - -O_rad/NonDe -1 * O 1 {2,S} -2 {Cs,O} 0 {1,S} - -O_rad/OneDe -1 * O 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} - -O2_birad -1 * O 1 {2,S} -2 O 1 {1,S} - -Cd_rad -1 * C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R 0 {1,S} - -Cd_pri_rad -1 * C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} - -Cd_sec_rad -1 * C 1 {2,D} {3,S} -2 C 0 {1,D} -3 R!H 0 {1,S} - -Cd_rad/NonDe -1 * C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cs,O} 0 {1,S} - -Cd_rad/OneDe -1 * C 1 {2,D} {3,S} -2 C 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} - -Cb_rad -1 * Cb 1 {2,B} {3,B} -2 {Cb,Cbf} 0 {1,B} -3 {Cb,Cbf} 0 {1,B} - -CO_rad -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R 0 {1,S} - -CO_pri_rad -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} - -CO_sec_rad -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 R!H 0 {1,S} - -CO_rad/NonDe -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cs,O} 0 {1,S} +Y_rad +1 * R 1 -CO_rad/OneDe -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 {Cd,Ct,Cb,CO} 0 {1,S} +H_rad +1 * H 1 Cs_rad -1 * C 1 {2,S} {3,S} {4,S} -2 R 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} C_methyl -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} C_pri_rad -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 R!H 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 {R!H} 0 {1,S} C_rad/H2/Cs -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cs 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cs 0 {1,S} C_rad/H2/Cd -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cd 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cd 0 {1,S} C_rad/H2/Ct -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Ct 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Ct 0 {1,S} C_rad/H2/Cb -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 Cb 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 Cb 0 {1,S} C_rad/H2/CO -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 CO 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 CO 0 {1,S} C_rad/H2/O -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 O 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} C_sec_rad -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} C_rad/H/NonDeC -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/H/NonDeO -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/H/CsO -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 Cs 0 {1,S} -4 O 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cs 0 {1,S} +4 O 0 {1,S} C_rad/H/O2 -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 O 0 {1,S} +4 O 0 {1,S} C_rad/H/OneDe -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/H/OneDeC -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +C_rad/H/CdCs +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +C_rad/H/CtCs +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} C_rad/H/OneDeO -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} C_rad/H/TwoDe -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +C_rad/H/CdCd +1 * C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 Cd 0 {1,S} +4 Cd 0 {1,S} C_ter_rad -1 * C 1 {2,S} {3,S} {4,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 {R!H} 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} C_rad/NonDeC -1 * C 1 {2,S} {3,S} {4,S} -2 {Cs,O} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/Cs3 -1 * C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/NDMustO -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 O 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/OneDe -1 * C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/Cs2 -1 * C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} C_rad/ODMustO -1 * C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/TwoDe -1 * C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cs,O} 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cs,O} 0 {1,S} C_rad/Cs -1 * C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 Cs 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} C_rad/TDMustO -1 * C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 O 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 O 0 {1,S} C_rad/ThreeDe -1 * C 1 {2,S} {3,S} {4,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} +1 * C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} -Y_rad -1 * R 1 +Cd_rad +1 * C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 R 0 {1,S} + +Cd_pri_rad +1 * C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 H 0 {1,S} -Y_Y -1 *1 R 0 {2,S} -2 *2 R 0 {1,S} +Cd_sec_rad +1 * C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {R!H} 0 {1,S} +Cd_rad/NonDe +1 * C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {Cs,O} 0 {1,S} + +Cd_rad/OneDe +1 * C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +Cd_rad/Cd +1 * C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cd 0 {1,S} + +Ct_rad +1 * C 1 {2,T} +2 C 0 {1,T} + +Cb_rad +1 * Cb 1 {2,B}, {3,B} +2 {Cb,Cbf} 0 {1,B} +3 {Cb,Cbf} 0 {1,B} + +CO_rad +1 * C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 R 0 {1,S} + +CO_pri_rad +1 * C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 H 0 {1,S} + +CO_sec_rad +1 * C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {R!H} 0 {1,S} + +CO_rad/NonDe +1 * C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cs,O} 0 {1,S} + +CO_rad/OneDe +1 * C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +O_rad +1 * O 1 {2,S} +2 R 0 {1,S} + +O_pri_rad +1 * O 1 {2,S} +2 H 0 {1,S} + +O_sec_rad +1 * O 1 {2,S} +2 {R!H} 0 {1,S} + +O_rad/NonDe +1 * O 1 {2,S} +2 {Cs,O} 0 {1,S} + +O_rad/OneDe +1 * O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +O2_birad +1 * O 1 {2,S} +2 O 1 {1,S} + +// Radicals C and S, Aaron Vandeputte, August 3rd 2009 + +CsJ-SsHH +1 * C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CSH +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CsSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CdSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CtSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CbSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-C=SSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} + +CsJ-SsSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CCS +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCdSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cd 0 {1,S} {5,D} +4 Ss 0 {1,S} +5 C 0 {3,D} + +CsJ-CsCtSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Ct 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCbSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cb 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsC=SSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cd 0 {1,S} {5,D} +4 Ss 0 {1,S} +5 Sd 0 {3,D} + +CsJ-CSS +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 C 0 {2,D} + +CsJ-CtSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CbSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-C=SSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 Sd 0 {2,D} + +CsJ-SsSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CdsJ-Ss +1 * Cd 1 {2,S} +2 Ss 0 {1,S} + +C=SJ +1 * Cd 1 {2,D} {3,S} +2 Sd 0 {1,D} +3 R 0 {1,S} + +C=SJ-H +1 * Cd 1 {2,S} {3,D} +2 H 0 {1,S} +3 Sd 0 {1,D} + +C=SJ-C +1 * Cd 1 {2,S} {3,D} +2 C 0 {1,S} +3 Sd 0 {1,D} + +C=SJ-Cs +1 * Cd 1 {2,S} {3,D} +2 Cs 0 {1,S} +3 Sd 0 {1,D} + +C=SJ-Ss +1 * Cd 1 {2,S} {3,D} +2 Ss 0 {1,S} +3 Sd 0 {1,D} + +//S_rad +//Union {SJ, SJJ} +S_rad +1 * S 1 + +SJ +1 * Ss 1 + +SsJ-H +1 * Ss 1 {2,S} +2 H 0 {1,S} + +SsJ-C +1 * Ss 1 {2,S} +2 C 0 {1,S} + +SsJ-Cs +1 * Ss 1 {2,S} +2 Cs 0 {1,S} + +SsJ-Cd +1 * Ss 1 {2,S} +2 Cd 0 {1,S} {3,D} +3 C 0 {2,D} + +SsJ-Ct +1 * Ss 1 {2,S} +2 Ct 0 {1,S} + +SsJ-Cb +1 * Ss 1 {2,S} +2 Cb 0 {1,S} + +SsJ-C=S +1 * Ss 1 {2,S} +2 Cd 0 {1,S} {3,D} +3 Sd 0 {2,D} + +SsJ-Ss +1 * Ss 1 {2,S} +2 Ss 0 {1,S} + +SsJ-Os +1 * Ss 1 {2,S} +2 Os 0 {1,S} + +//SJJ +//1 * S 2 diff --git a/output/RMG_database/kinetics_groups/R_Recombination/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/R_Recombination/forbiddenGroups.txt index d01d04c93e..4ffe6e9810 100644 --- a/output/RMG_database/kinetics_groups/R_Recombination/forbiddenGroups.txt +++ b/output/RMG_database/kinetics_groups/R_Recombination/forbiddenGroups.txt @@ -1,12 +1,7 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// dictionary -// -//////////////////////////////////////////////////////////////////////////////// - O4 -1 O 1 {2,S} -2 *1 O 0 {1,S} {3,S} -3 *2 O 0 {2,S} {4,S} -4 O 1 {3,S} +1 O 1 {2,S} +2 *1 O 0 {1,S} {3,S} +3 *2 O 0 {2,S} {4,S} +4 O 1 {3,S} + diff --git a/output/RMG_database/kinetics_groups/R_Recombination/rateLibrary.txt b/output/RMG_database/kinetics_groups/R_Recombination/rateLibrary.txt index b6e27b4e08..63fac4bc13 100755 --- a/output/RMG_database/kinetics_groups/R_Recombination/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/R_Recombination/rateLibrary.txt @@ -1,71 +1,122 @@ -// The format for the data in this rate library +// rate library for f06: radical recombination +// Originally from rate_library_4.txt, Cath, 03/07/28 + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -424 Y_rad Y_rad 300-1500 1.00e+13 0.00 0.00 0.00 0 0 0 0 0 Default -425 H_rad H_rad 278-372 1.09e+11 0.00 0.00 1.50 0 0 0 0 5 Dingle et al. [167] -426 H_rad C_methyl 300-2000 1.93e+14 0.00 0.00 0.27 0 0 0 0 3 Takahashi et al. [168] Transition state theory. -427 H_rad C_methyl 300-1000 2.11e+14 0.00 0.00 0.00 *2 0 0 0 4 Baulch et al. [94] literature review. -428 H_rad C_rad/H2/Cs 298 1.00e+14 0.00 0.00 0.00 1e+13 0 0 0 5 Sillensen et al [169] -429 H_rad C_rad/H/NonDeC 300-2000 2.00e+13 0.00 0.00 0.00 *3.16 0 0 0 4 Warnatz [134] literature review. -430 H_rad C_rad/H/NonDeC 298 1.50e+14 0.00 0.00 0.00 3e+13 0 0 0 5 Munk et al. [170] -431 H_rad Cd_pri_rad 298 1.21e+14 0.00 0.00 0.00 4.82e+13 0 0 0 3 Fahr et al. [171] -432 H_rad Cd_pri_rad 700-1300 5.36e+14 0.00 0.00 0.98 0 0 0 0 3 Duran et al. [165] -433 H_rad Ct_rad 300-2500 1.81e+14 0.00 0.00 0.00 *3 0 0 0 4 Tsang [89] literature review. -434 H_rad Cb_rad 300-1200 2.20e+14 0.00 0.00 0.00 8e+13 0 0 0 3 Davis et al. [172] Ackermann et al. [173] Emdee et al. [172b] -435 H_rad CO_pri_rad 1500-1900 4.68e+10 0.00 0.00 -4.53 0 0 0 0 4 Tsuboi et al. [174] -436 H_rad O_pri_rad 300-2100 1.62e+14 0.00 0.00 0.15 0 0 0 0 3 Cobos et al. [106] -437 C_methyl C_methyl 300-2000 8.26e+17 -1.40 0.00 1.00 0 0 0 0 3 Pesa et al. [175] -438 C_methyl C_methyl 300-2000 3.61e+13 0.00 0.00 0.00 *2 0 0 0 4 Baulch et al. [94] literature review. -439 C_methyl C_rad/H2/Cs 300-2000 3.37e+13 0.00 0.00 0.00 *2 0 0 0 4 Baulch et al. [94] literature review. -440 C_methyl C_rad/H/NonDeC 713-1800 6.64e+14 -0.57 0.00 0.00 0 0 0 0 4 Tsang [176] RRK(M) extrapolation. -441 C_methyl C_rad/Cs3 300-2500 4.88e+15 -1.00 0.00 0.00 *2 0 0 0 4 Tsang [92] literature review. -442 C_methyl Cd_pri_rad 298 7.23e+13 0.00 0.00 0.00 1.81e+13 0 0 0 3 Fahr et al. [171] -443 C_methyl Cb_rad 300-980 1.38e+13 0.00 0.00 0.05 8e+11 0 0 0.072 3 Tokmakov et al. [177] -444 C_methyl Cb_rad 424-972 1.39e+13 0.00 0.00 0.03 7e+11 0 0 0.07 3 Park et al. [178] -445 C_methyl CO_pri_rad 300-2500 1.81e+13 0.00 0.00 0.00 *2 0 0 0 4 Tsang [89] literature review. -446 C_methyl CO_rad/NonDe 298 4.20e+13 0.00 0.00 0.00 8.4e+12 0 0 0 4 Hassinen et al [179] -447 C_methyl CO_rad/NonDe 300-2500 4.04e+15 -0.80 0.00 0.00 *1.5 0 0 0 4 Tsang [89] literature review. -448 C_methyl O_pri_rad 300-2000 6.03e+13 0.00 0.00 0.00 *2 0 0 0 4 Baulch et al. [94] literature review. -449 C_methyl O_rad/NonDe 300-2500 1.21e+13 0.00 0.00 0.00 *5 0 0 0 4 Tsang [89] literature review. -450 C_rad/H2/Cs C_rad/H2/Cs 300-1200 1.15e+13 0.00 0.00 0.00 *2 0 0 0 4 Baulch et al. [95] literature review. -451 C_rad/H2/Cs C_rad/H/NonDeC 300-2500 1.15e+14 -0.35 0.00 0.00 *2 0 0 0 4 Tsang [91] literature review. -452 C_rad/H2/Cs C_rad/Cs3 300-2500 6.91e+14 -0.75 0.00 0.00 *2 0 0 0 4 Tsang [92] literature review. -453 C_rad/H2/Cs CO_pri_rad 300-2500 1.81e+13 0.00 0.00 0.00 *3 0 0 0 4 Tsang [89] literature review. -454 C_rad/H2/Cs CO_rad/NonDe 300-2500 3.12e+14 -0.50 0.00 0.00 *3 0 0 0 4 Tsang [89] literature review. -455 C_rad/H2/Cs O_pri_rad 200-400 7.70e+13 0.00 0.00 0.00 1e+13 0 0 0 4 Fagerstrom et al. [180] -456 C_rad/H/NonDeC C_rad/H/NonDeC 300-2500 3.25e+14 -0.70 0.00 0.00 *2 0 0 0 4 Tsang [91] literature review. -457 C_rad/H/NonDeC C_rad/Cs3 300-2500 4.12e+15 -1.10 0.00 0.00 *1.5 0 0 0 4 Tsang [92] literature review. -458 C_rad/H/NonDeC CO_rad/NonDe 300-2500 6.64e+13 -0.35 0.00 0.00 *2 0 0 0 4 Tsang [91] literature review. -459 C_rad/H/NonDeC O_rad/NonDe 300-2500 6.03e+12 0.00 0.00 0.00 *5 0 0 0 4 Tsang [91] literature review. -460 C_rad/Cs3 C_rad/Cs3 300-2500 1.24e+16 -1.50 0.00 0.00 *2 0 0 0 4 Tsang [92] literature review. -461 C_rad/Cs3 CO_pri_rad 300-2500 1.21e+13 0.00 0.00 0.00 *5 0 0 0 4 Tsang [92] literature review. -462 C_rad/Cs3 CO_rad/NonDe 300-2500 7.75e+14 -0.75 0.00 0.00 *2 0 0 0 4 Tsang [92] literature review. -463 C_rad/Cs3 O_rad/NonDe 300-2500 9.04e+12 0.00 0.00 0.00 *3 0 0 0 4 Tsang [92] literature review. -464 Cd_pri_rad Cd_pri_rad 298 7.23e+13 0.00 0.00 0.00 1.2e+13 0 0 0 4 Fahr et al. [171] -465 Cd_pri_rad Ct_rad 700-1300 1.00e+14 0.00 0.00 0.00 0 0 0 0 3 Duran et al. [165] -466 Cd_pri_rad CO_pri_rad 300-2500 1.81e+13 0.00 0.00 0.00 *3 0 0 0 4 Tsang [89] literature review. -467 Cb_rad Cb_rad 1100-1400 5.70e+12 0.00 0.00 0.00 0 0 0 0 3 Heckmann et al. [124] -468 Cb_rad Cb_rad 300-500 1.39e+13 0.00 0.00 0.11 1.1e+12 0 0 0.072 3 Park et al. [181] -469 CO_pri_rad CO_pri_rad 298 1.51e+13 0.00 0.00 0.00 6.02e+12 0 0 0 3 Stoeckel et al. [182] -470 CO_pri_rad CO_rad/NonDe 300-2500 1.81e+13 0.00 0.00 0.00 *3 0 0 0 4 Tsang [89] literature review. -471 CO_rad/NonDe CO_rad/NonDe 300-2500 1.21e+13 0.00 0.00 0.00 *2 0 0 0 4 Tsang [89] literature review. -472 O_pri_rad O_pri_rad 200-400 1.57e+13 0.00 0.00 0.00 6.02e+12 0.5 0 0 4 DeMore et al. [183] literature review. -473 O_rad/NonDe O_rad/NonDe 300-2500 1.81e+12 0.00 0.00 0.00 *5 0 0 0 4 Tsang [89] literature review. -474 H_rad Cs_rad 300-1500 5.00e+13 0.00 0.00 0.00 0 0 0 0 5 Curran's [8] estimation. -475 C_methyl C_ter_rad 300-1500 1.63e+13 0.00 0.00 0.60 0 0 0 0 5 Curran's [8] estimation. -476 C_methyl C_sec_rad 300-1500 6.80e+14 -0.68 0.00 0.00 0 0 0 0 5 Curran's [8] estimation. -477 C_pri_rad C_sec_rad 300-1500 4.79e+14 -0.75 0.00 0.00 0 0 0 0 5 Curran's [8] estimation. -478 C_pri_rad C_ter_rad 300-1500 3.59e+14 -0.75 0.00 0.00 0 0 0 0 5 Curran's [8] estimation. -479 O_pri_rad O_sec_rad 300-1500 2.00e+13 0.00 0.00 0.00 0 0 0 0 5 Curran's [159] estimation. -480 O2_birad H_rad 298-6000 4.40e+10 1.00 0.00 0.45 0 0 0 0 4 Duchovic et al. [142] RRK(M) extrapolation. Probably could do better. -481 O2_birad H_rad 300-1500 8.15e+12 0.00 0.00 0.76 0 0 0 0 3 Cobos, C.J and Troe, J. [106] Transition state theory. -482 O2_birad C_methyl 300-1500 2.26e+12 0.00 0.00 0.00 4.2e+11 0 0 0 5 Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K) (n-butyl not methyl) -483 O2_birad C_pri_rad 300-1500 2.26e+12 0.00 0.00 0.00 4.2e+11 0 0 0 5 Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K) -484 O2_birad C_sec_rad 300-1500 3.77e+12 0.00 0.00 0.00 1e+12 0 0 0 5 Curran et al. [8]. (Estimated at 300K) -485 O2_birad C_ter_rad 300-1500 7.05e+12 0.00 0.00 0.00 1.17e+12 0 0 0 5 Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K) -486 O2_birad Cd_pri_rad 300-1500 3.00e+12 0.00 0.00 0.00 0 0 0 0 4 Bozzelli et al. [144] RRKM extrapolation ( adjusted to match data). -488 O2_birad Cb_rad 297-473 3.02e+12 0.00 0.00 0.32 *1.2 0 0 0.13 3 Yu, T. and Lin, M.C. [145] -489 O2_birad CO_pri_rad 300-2500 3.50e+12 0.00 0.00 0.00 0 0 0 0 4 Bozzelli et al. [144] RRKM extrapolation. -490 O2_birad CO_rad/NonDe 200-300 1.51e+12 0.00 0.00 0.00 *3.16 0 0 0 4 Atkinson et al [96] literature review. -491 Y_rad H_rad 300-1500 1.00e+13 0.00 0.00 0.00 0 0 0 0 1 MRH estimate -492 Y_rad Y_rad 300-1500 1.00e+13 0.00 0.00 0.00 0 0 0 0 1 MRH estimate +// Catherina Wijaya thesis pg 156 +//f06_radical_recombination + +//No. Y_rad Y_rad Temp. A n a E0 DA Dn Da DE0 Rank Comments +424. Y_rad Y_rad 300-1500 1E+13 0 0 0 0 0 0 0 0 Default +425. H_rad H_rad 278-372 1.09E+11 0 0 1.50 0 0 0 0 5 Dingle et al. [167] +426. H_rad C_methyl 300-2000 1.93E+14 0 0 0.27 0 0 0 0 3 Takahashi et al. [168] Transition state theory. +427. H_rad C_methyl 300-1000 2.11E+14 0 0 0 *2.0 0 0 0 4 Baulch et al. [94] literature review. +428. H_rad C_rad/H2/Cs 298 1.0E+14 0 0 0 1.0E+13 0 0 0 5 Sillensen et al [169] +429. H_rad C_rad/H/NonDeC 300-2000 2.0E+13 0 0 0 *3.16 0 0 0 4 Warnatz [134] literature review. +430. H_rad C_rad/H/NonDeC 298 1.5E+14 0 0 0 0.3E+14 0 0 0 5 Munk et al. [170] +431. H_rad Cd_pri_rad 298 1.21E+14 0 0 0 4.82E+13 0 0 0 3 Fahr et al. [171] +432. H_rad Cd_pri_rad 700-1300 5.36E+14 0 0 0.98 0 0 0 0 3 Duran et al. [165] +433. H_rad Ct_rad 300-2500 1.81E+14 0 0 0 *3 0 0 0 4 Tsang [89] literature review. +434. H_rad Cb_rad 300-1200 2.2E+14 0 0 0 0.8E+14 0 0 0 3 Davis et al. [172] Ackermann et al. [173] Emdee et al. [172b] +435. H_rad CO_pri_rad 1500-1900 4.68E+10 0 0 -4.53 0 0 0 0 4 Tsuboi et al. [174] +436. H_rad O_pri_rad 300-2100 1.62E+14 0 0 0.15 0 0 0 0 3 Cobos et al. [106] +437. C_methyl C_methyl 300-2000 8.26E+17 -1.40 0 1.00 0 0 0 0 3 Pesa et al. [175] +438. C_methyl C_methyl 300-2000 3.61E+13 0 0 0 *2.0 0 0 0 4 Baulch et al. [94] literature review. +439. C_methyl C_rad/H2/Cs 300-2000 3.37E+13 0 0 0 *2.0 0 0 0 4 Baulch et al. [94] literature review. +440. C_methyl C_rad/H/NonDeC 713-1800 6.64E+14 -0.57 0 0 0 0 0 0 4 Tsang [176] RRK(M) extrapolation. +//441. C_methyl C_rad/Cs3 300-2500 1.63E+13 0 0 -0.60 *2.0 0 0 0 4 Tsang [92] literature review. +441. C_methyl C_rad/Cs3 300-2500 4.88E+15 -1 0 0 *2.0 0 0 0 4 Tsang [92] literature review. +442. C_methyl Cd_pri_rad 298 7.23E+13 0 0 0 1.81E+13 0 0 0 3 Fahr et al. [171] +443. C_methyl Cb_rad 300-980 1.38E+13 0 0 0.046 0.08E+13 0 0 0.072 3 Tokmakov et al. [177] +444. C_methyl Cb_rad 424-972 1.39E+13 0 0 0.03 0.07E+13 0 0 0.070 3 Park et al. [178] +445. C_methyl CO_pri_rad 300-2500 1.81E+13 0 0 0 *2.0 0 0 0 4 Tsang [89] literature review. +446. C_methyl CO_rad/NonDe 298 4.2E+13 0 0 0 8.4E+12 0 0 0 4 Hassinen et al [179] +447. C_methyl CO_rad/NonDe 300-2500 4.04E+15 -0.80 0 0 *1.5 0 0 0 4 Tsang [89] literature review. +448. C_methyl O_pri_rad 300-2000 6.03E+13 0 0 0 *2.0 0 0 0 4 Baulch et al. [94] literature review. +449. C_methyl O_rad/NonDe 300-2500 1.21E+13 0 0 0 *5.0 0 0 0 4 Tsang [89] literature review. +450. C_rad/H2/Cs C_rad/H2/Cs 300-1200 1.15E+13 0 0 0 *2.0 0 0 0 4 Baulch et al. [95] literature review. +451. C_rad/H2/Cs C_rad/H/NonDeC 300-2500 1.15E+14 -0.35 0 0 *2.0 0 0 0 4 Tsang [91] literature review. +452. C_rad/H2/Cs C_rad/Cs3 300-2500 6.91E+14 -0.75 0 0 *2.0 0 0 0 4 Tsang [92] literature review. +453. C_rad/H2/Cs CO_pri_rad 300-2500 1.81E+13 0 0 0 *3.0 0 0 0 4 Tsang [89] literature review. +454. C_rad/H2/Cs CO_rad/NonDe 300-2500 3.12E+14 -0.50 0 0 *3.0 0 0 0 4 Tsang [89] literature review. +455. C_rad/H2/Cs O_pri_rad 200-400 7.7E+13 0 0 0 1E+13 0 0 0 4 Fagerstrom et al. [180] +456. C_rad/H/NonDeC C_rad/H/NonDeC 300-2500 3.25E+14 -0.70 0 0 *2.0 0 0 0 4 Tsang [91] literature review. +457. C_rad/H/NonDeC C_rad/Cs3 300-2500 4.12E+15 -1.10 0 0 *1.5 0 0 0 4 Tsang [92] literature review. +458. C_rad/H/NonDeC CO_rad/NonDe 300-2500 6.64E+13 -0.35 0 0 *2.0 0 0 0 4 Tsang [91] literature review. +459. C_rad/H/NonDeC O_rad/NonDe 300-2500 6.03E+12 0 0 0 *5.0 0 0 0 4 Tsang [91] literature review. +460. C_rad/Cs3 C_rad/Cs3 300-2500 1.24E+16 -1.50 0 0 *2.0 0 0 0 4 Tsang [92] literature review. +461. C_rad/Cs3 CO_pri_rad 300-2500 1.21E+13 0 0 0 *5.0 0 0 0 4 Tsang [92] literature review. +462. C_rad/Cs3 CO_rad/NonDe 300-2500 7.75E+14 -0.75 0 0 *2.0 0 0 0 4 Tsang [92] literature review. +463. C_rad/Cs3 O_rad/NonDe 300-2500 9.04E+12 0 0 0 *3.0 0 0 0 4 Tsang [92] literature review. +464. Cd_pri_rad Cd_pri_rad 298 7.23E+13 0 0 0 1.2E+13 0 0 0 4 Fahr et al. [171] +465. Cd_pri_rad Ct_rad 700-1300 1.0E+14 0 0 0 0 0 0 0 3 Duran et al. [165] +466. Cd_pri_rad CO_pri_rad 300-2500 1.81E+13 0 0 0 *3.0 0 0 0 4 Tsang [89] literature review. +467. Cb_rad Cb_rad 1100-1400 5.7E+12 0 0 0 0 0 0 0 3 Heckmann et al. [124] +468. Cb_rad Cb_rad 300-500 1.39E+13 0 0 0.11 0.11E+13 0 0 0.072 3 Park et al. [181] +469. CO_pri_rad CO_pri_rad 298 1.51E+13 0 0 0 6.02E+12 0 0 0 3 Stoeckel et al. [182] +470. CO_pri_rad CO_rad/NonDe 300-2500 1.81E+13 0 0 0 *3.0 0 0 0 4 Tsang [89] literature review. +471. CO_rad/NonDe CO_rad/NonDe 300-2500 1.21E+13 0 0 0 *2.0 0 0 0 4 Tsang [89] literature review. +472. O_pri_rad O_pri_rad 200-400 1.57E+13 0 0 0 6.02E+12 0.5 0 0 4 DeMore et al. [183] literature review. +473. O_rad/NonDe O_rad/NonDe 300-2500 1.81E+12 0 0 0 *5.0 0 0 0 4 Tsang [89] literature review. +474. H_rad Cs_rad 300-1500 5E+13 0 0 0 0 0 0 0 5 Curran's [8] estimation. +475. C_methyl C_ter_rad 300-1500 1.63E+13 0 0 0.596 0 0 0 0 5 Curran's [8] estimation. +476. C_methyl C_sec_rad 300-1500 6.80E+14 -0.68 0 0 0 0 0 0 5 Curran's [8] estimation. +477. C_pri_rad C_sec_rad 300-1500 4.79E+14 -0.75 0 0 0 0 0 0 5 Curran's [8] estimation. +478. C_pri_rad C_ter_rad 300-1500 3.59E+14 -0.75 0 0 0 0 0 0 5 Curran's [8] estimation. +479. O_pri_rad O_sec_rad 300-1500 2.0E+13 0 0 0 0 0 0 0 5 Curran's [159] estimation. +480. O2_birad H_rad 298-6000 4.395E+10 1.00 0 0.45 0 0 0 0 4 Duchovic et al. [142] RRK(M) extrapolation. Probably could do better. +481. O2_birad H_rad 300-1500 8.15E+12 0 0 0.76 0 0 0 0 3 Cobos, C.J and Troe, J. [106] Transition state theory. +482. O2_birad C_methyl 300-1500 2.26E+12 0 0 0 4.2E11 0 0 0 5 Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K) (n-butyl not methyl) +483. O2_birad C_pri_rad 300-1500 2.26E+12 0 0 0 4.2E11 0 0 0 5 Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K) +484. O2_birad C_sec_rad 300-1500 3.77E+12 0 0 0 1.0E12 0 0 0 5 Curran et al. [8]. (Estimated at 300K) +485. O2_birad C_ter_rad 300-1500 7.05E+12 0 0 0 1.17E12 0 0 0 5 Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K) +486. O2_birad Cd_pri_rad 300-1500 3.0E+12 0 0 0 0 0 0 0 4 Bozzelli et al. [144] RRKM extrapolation ( adjusted to match data). +//487. O2_birad Ct_rad 300-1500 3.0E+12 0 0 0 0 0 0 0 0 estimated to be the same as Cd_pri_rad + O2. +488. O2_birad Cb_rad 297-473 3.015E+12 0 0 0.32 *1.2 0 0 0.13 3 Yu, T. and Lin, M.C. [145] +489. O2_birad CO_pri_rad 300-2500 3.5E+12 0 0 0 0 0 0 0 4 Bozzelli et al. [144] RRKM extrapolation. +490. O2_birad CO_rad/NonDe 200-300 1.505E+12 0 0 0 *3.16 0 0 0 4 Atkinson et al [96] literature review. +491. Y_rad H_rad 300-1500 1.000E+13 0 0 0 0 0 0 0 1 MRH estimate +492. Y_rad Y_rad 300-1500 1.000E+13 0 0 0 0 0 0 0 1 MRH estimate +491. SsJ-Ss C_methyl 300-1500 6.44E+09 1.19 0.00 0.51 0 0 0 0 5 A.G. Vandeputte +492. SsJ-Cs SsJ-Cs 300-1500 4.36E+10 1.30 0.00 -0.88 0 0 0 0 5 A.G. Vandeputte +493. CsJ-SsHH H_rad 300-1500 8.20E+11 0.68 0.00 0.07 0 0 0 0 5 A.G. Vandeputte +494. SsJ-H H_rad 300-1500 2.53E+13 0.56 0.00 -0.02 0 0 0 0 5 A.G. Vandeputte +495. H_rad C_rad/H2/Cd 200-2000 2.92E+13 0.18 0.0 0.124 0 0 0 0 3 Harding et al. (2007HAR/KLI3789-3801), value devided by 2 to account for two addition sites +496. H_rad C_rad/H/OneDeC 200-2000 2.92E+13 0.18 0.0 0.124 0 0 0 0 5 Estimated by 495 +497. H_rad C_rad/OneDe 200-2000 2.92E+13 0.18 0.0 0.124 0 0 0 0 5 Estimated by 495 +498. H_rad C_rad/TwoDe 200-2000 2.92E+13 0.18 0.0 0.124 0 0 0 0 5 Estimated by 495 +499. C_rad/H2/Cd C_rad/H2/Cd 300-2500 1.02E+13 0.00 0.0 -0.26 0 0 0 0 4 Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review +500. C_rad/H2/Cd C_rad/H2/Cs 300-2500 2.05E+13 0.00 0.0 -0.13 0 0 0 0 4 Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review +501. C_rad/H2/Cd C_methyl 300-2500 1.02E+14 -0.32 0.0 -0.13 0 0 0 0 4 Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review +502. C_rad/H2/Cd C_rad/H/NonDeC 300-2500 1.15E+14 -0.35 0.0 -0.13 0 0 0 0 4 Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review +503. C_rad/H2/Cd C_rad/Cs3 300-2500 7.24E+14 -0.75 0.0 -0.13 0 0 0 0 4 Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review +504. C_rad/H2/Cd C_rad/H/CdCd 300-2500 1.02E+13 0.00 0.0 -0.26 0 0 0 0 5 Better estimate then averaging out, Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review + +3000 H_rad SsJ-H 300-1500 5.77E+15 0 0 0.43 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3001 C_methyl SsJ-H 300-1500 4.41E+14 0 0 0.29 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3002 C_rad/H2/Cs SsJ-H 300-1500 1.87E+14 0 0 1.14 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3003 C_rad/H/NonDeC SsJ-H 300-1500 3.75E+13 0 0 1.72 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3004 C_rad/NonDeC SsJ-H 300-1500 3.26E+13 0 0 1.59 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3005 Cd_pri_rad SsJ-H 300-1500 1.43E+14 0 0 1.31 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3006 Cd_rad/NonDe SsJ-H 300-1500 9.81E+13 0 0 1.40 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3007 Cd_rad/Cd SsJ-H 300-1500 9.84E+13 0 0 1.70 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3009 C_rad/H2/Cd SsJ-H 300-1500 1.71E+14 0 0 0.07 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3010 C_rad/H/CdCs SsJ-H 300-1500 4.67E+13 0 0 -0.55 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3011 C_rad/H/CdCd SsJ-H 300-1500 1.19E+14 0 0 0.36 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3012 C_rad/H2/Ct SsJ-H 300-1500 5.26E+14 0 0 0.21 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3013 C_rad/H/CtCs SsJ-H 300-1500 8.99E+13 0 0 0.45 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3016 H_rad SsJ-Cs 300-1500 9.42E+14 0 0 1.74 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3017 C_methyl SsJ-Cs 300-1500 7.21E+13 0 0 0.29 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3018 C_rad/H2/Cs SsJ-Cs 300-1500 3.05E+13 0 0 1.14 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3019 C_rad/H/NonDeC SsJ-Cs 300-1500 6.13E+12 0 0 1.72 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3020 C_rad/NonDeC SsJ-Cs 300-1500 5.33E+12 0 0 1.59 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3021 Cd_pri_rad SsJ-Cs 300-1500 2.33E+13 0 0 1.31 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3022 Cd_rad/NonDe SsJ-Cs 300-1500 1.60E+13 0 0 1.40 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3023 Cd_rad/Cd SsJ-Cs 300-1500 1.61E+13 0 0 1.70 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3025 C_rad/H2/Cd SsJ-Cs 300-1500 2.80E+13 0 0 0.07 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3026 C_rad/H/CdCs SsJ-Cs 300-1500 7.63E+12 0 0 -0.55 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3027 C_rad/H/CdCd SsJ-Cs 300-1500 1.94E+13 0 0 0.36 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3028 C_rad/H2/Ct SsJ-Cs 300-1500 8.59E+13 0 0 0.21 0 0 0 0 3 GA Jonas x 3 for spinorbit +//3029 C_rad/H/CtCs SsJ-Cs 300-1500 1.47E+13 0 0 0.45 0 0 0 0 3 GA Jonas x 3 for spinorbit + diff --git a/output/RMG_database/kinetics_groups/R_Recombination/reactionAdjList.txt b/output/RMG_database/kinetics_groups/R_Recombination/reactionAdjList.txt index 897f7ddb81..01b219763b 100755 --- a/output/RMG_database/kinetics_groups/R_Recombination/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/R_Recombination/reactionAdjList.txt @@ -1,10 +1,21 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan 29, 2003 // +// // +////////////////////////////////////////////////////// + + +// f06 Radical Recombination + Y_rad + Y_rad -> Y_Y forward -reverse: R_Recombination_reverse +reverse(f08): Bond_Dissociation Actions 1 -(1) FORM_BOND {*1,S,*2} -(2) LOSE_RADICAL {*1,1} -(3) LOSE_RADICAL {*2,1} +(1) FORM_BOND {*1,S,*2} +(2) LOSE_RADICAL {*1,1} +(3) LOSE_RADICAL {*2,1} diff --git a/output/RMG_database/kinetics_groups/R_Recombination/tree.txt b/output/RMG_database/kinetics_groups/R_Recombination/tree.txt index 931391c1a2..a18e8e1a5e 100755 --- a/output/RMG_database/kinetics_groups/R_Recombination/tree.txt +++ b/output/RMG_database/kinetics_groups/R_Recombination/tree.txt @@ -1,55 +1,97 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// R_Recombination tree -// -//////////////////////////////////////////////////////////////////////////////// +//f06 : radical recombination (C.D.W. last modified : Aug, 1, 2003) +// SR, JS, get rid of biradical, 1/28/03 +// SR checked on 1/31/2003 + +// f06_Radical Recombination L1: Y_rad - L2: H_rad - L2: Ct_rad - L2: O_rad - L3: O_pri_rad - L3: O_sec_rad - L4: O_rad/NonDe - L4: O_rad/OneDe + L2: H_rad + L2: Cs_rad + L3: C_methyl + L3: C_pri_rad + L4: C_rad/H2/Cs + L4: C_rad/H2/Cd + L4: C_rad/H2/Ct + L4: C_rad/H2/Cb + L4: C_rad/H2/CO + L4: C_rad/H2/O + L4: CsJ-SsHH + L3: C_sec_rad + L4: C_rad/H/NonDeC + L4: C_rad/H/NonDeO + L5: C_rad/H/CsO + L5: C_rad/H/O2 + L4: C_rad/H/OneDe + L5: C_rad/H/OneDeC + L6: C_rad/H/CdCs + L6: C_rad/H/CtCs + L5: C_rad/H/OneDeO + L4: C_rad/H/TwoDe + L5: C_rad/H/CdCd + L4: CsJ-CSH + L5: CsJ-CsSsH + L5: CsJ-CdSsH + L5: CsJ-CtSsH + L5: CsJ-CbSsH + L5: CsJ-C=SSsH + L4: CsJ-SsSsH + L3: C_ter_rad + L4: C_rad/NonDeC + L5: C_rad/Cs3 + L5: C_rad/NDMustO + L4: C_rad/OneDe + L5: C_rad/Cs2 + L5: C_rad/ODMustO + L4: C_rad/TwoDe + L5: C_rad/Cs + L5: C_rad/TDMustO + L4: C_rad/ThreeDe + L4: CsJ-CSS + L5: CsJ-CsSsSs + L5: CsJ-CdSsSs + L5: CsJ-CtSsSs + L5: CsJ-CbSsSs + L5: CsJ-C=SSsSs + L4: CsJ-CCS + L5: CsJ-CsCsSs + L5: CsJ-CsCdSs + L5: CsJ-CsCtSs + L5: CsJ-CsCbSs + L5: CsJ-CsC=SSs + L4: CsJ-SsSsSs + L2: Cd_rad + L3: Cd_pri_rad + L3: Cd_sec_rad + L4: Cd_rad/NonDe + L4: Cd_rad/OneDe + L5: Cd_rad/Cd + L2: Ct_rad + L2: Cb_rad + L2: CO_rad + L3: CO_pri_rad + L3: CO_sec_rad + L4: CO_rad/NonDe + L4: CO_rad/OneDe + L2: C=SJ + L3: C=SJ-H + L3: C=SJ-C + L4: C=SJ-Cs + L3: C=SJ-Ss + L2: O_rad + L3: O_pri_rad + L3: O_sec_rad + L4: O_rad/NonDe + L4: O_rad/OneDe L2: O2_birad - L2: Cd_rad - L3: Cd_pri_rad - L3: Cd_sec_rad - L4: Cd_rad/NonDe - L4: Cd_rad/OneDe - L2: Cb_rad - L2: CO_rad - L3: CO_pri_rad - L3: CO_sec_rad - L4: CO_rad/NonDe - L4: CO_rad/OneDe - L2: Cs_rad - L3: C_methyl - L3: C_pri_rad - L4: C_rad/H2/Cs - L4: C_rad/H2/Cd - L4: C_rad/H2/Ct - L4: C_rad/H2/Cb - L4: C_rad/H2/CO - L4: C_rad/H2/O - L3: C_sec_rad - L4: C_rad/H/NonDeC - L4: C_rad/H/NonDeO - L5: C_rad/H/CsO - L5: C_rad/H/O2 - L4: C_rad/H/OneDe - L5: C_rad/H/OneDeC - L5: C_rad/H/OneDeO - L4: C_rad/H/TwoDe - L3: C_ter_rad - L4: C_rad/NonDeC - L5: C_rad/Cs3 - L5: C_rad/NDMustO - L4: C_rad/OneDe - L5: C_rad/Cs2 - L5: C_rad/ODMustO - L4: C_rad/TwoDe - L5: C_rad/Cs - L5: C_rad/TDMustO - L4: C_rad/ThreeDe + L2: S_rad + L3: SJ + L4: SsJ-H + L4: SsJ-C + L5: SsJ-Cs + L5: SsJ-Cd + L5: SsJ-Ct + L5: SsJ-Cb + L5: SsJ-C=S + L4: SsJ-Ss + L4: SsJ-Os +// L3: SJJ diff --git a/output/RMG_database/kinetics_groups/SubstitutionS/dictionary.txt b/output/RMG_database/kinetics_groups/SubstitutionS/dictionary.txt new file mode 100644 index 0000000000..ccc8588f73 --- /dev/null +++ b/output/RMG_database/kinetics_groups/SubstitutionS/dictionary.txt @@ -0,0 +1,2516 @@ +// dictionary for f01: HAbstraction reaction +// original from dictionary.txt, CDW 10/20/2002 +// SR and JS correct errors and add more nodes, Nov., 20, 2002 +// get rid of dots following the ID, add index to the central nodes, JS, Jan., 03, 2003 +// S.R., C.D.W (1/21/03) add biradicals +// JS, remove CO_birad to form a new family later: CO + RH -> HCO + R. Aug, 26, 2003 + +// +// R-H Tree +// + +S-RR +1 *1 Ss 0 {2,S} {3,S} +2 *2 R 0 {1,S} +3 R 0 {1,S} + +S-HH +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} + +S-CH +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} + +S-CsH +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} + +S-Cs(NonDe)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs} 0 {3,S} +5 {H,Cs} 0 {3,S} +6 {H,Cs} 0 {3,S} + +S-Cs(HHH)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsHH)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsCsH)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsCsCs)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-Cs(OneDe)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs} 0 {3,S} +5 {H,Cs} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +S-Cs(CdHH)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CdCsH)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-Cs(CdCsCs)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-Cs(CtHH)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CtCsH)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-Cs(CtCsCs)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-Cs(TwoDe)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs} 0 {3,S} +5 {Cd,CO,Ct,Cb} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +S-Cs(ThreeDe)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {Cd,CO,Ct,Cb} 0 {3,S} +5 {Cd,CO,Ct,Cb} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +S-CdH +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-Cds(H)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} + +S-Cds(Cs)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} + +S-CtH +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} + +S-CbH +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} + +S-COH +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 CO 0 {1,S} + +S-C=SH +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 Sd 0 {3,D} + +S-HC +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 C 0 {1,S} + +S-HCs +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} + +S-HCs(NonDe) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs,Os,Ss} 0 {3,S} +5 {H,Cs,Os,Ss} 0 {3,S} +6 {H,Cs,Os,Ss} 0 {3,S} + +S-HCs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-HCs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-HCs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-HCs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-HCs(CsOsH) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Os 0 {3,S} +6 H 0 {3,S} + +S-HCs(OneDe) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs} 0 {3,S} +5 {H,Cs} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +S-HCs(CdHH) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-HCs(CdCsH) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-HCs(CdCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-HCs(CtHH) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-HCs(CtCsH) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-HCs(CtCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-HCs(TwoDe) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs} 0 {3,S} +5 {Cd,CO,Ct,Cb} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +S-HCs(ThreeDe) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {Cd,CO,Ct,Cb} 0 {3,S} +5 {Cd,CO,Ct,Cb} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +S-HCd +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-HCds(H) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} + +S-HCds(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} + +S-HCt +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Ct 0 {1,S} + +S-HCb +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cb 0 {1,S} + +S-HCO +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 CO 0 {1,S} + +S-HCO(H) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 CO 0 {1,S} {4,S} +4 H 0 {3,S} + +S-HC=S +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 Sd 0 {3,D} + +S-CC +1 *1 Ss 0 {2,S} {3,S} +2 *2 C 0 {1,S} +3 C 0 {1,S} + +S-CsCs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} +3 Cs 0 {1,S} + +S-Cs(NonDe)Cs(NonDe) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {H,Cs} 0 {3,S} +8 {H,Cs} 0 {3,S} +9 {H,Cs} 0 {3,S} + +S-Cs(HHH)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(HHH)Cs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsHH)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(HHH)Cs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsCsH)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(HHH)Cs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsCsCs)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsHH)Cs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cs 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsHH)Cs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 Cs 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsCsH)Cs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 Cs 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsHH)Cs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsCsCs)Cs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsCsH)Cs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsCsH)Cs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsCsCs)Cs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +S-Cs(CsCsCs)Cs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +S-Cs(NonDe)Cs(De) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 R 0 {3,S} +9 R 0 {3,S} + +S-Cs(NonDe)Cs(OneDe) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {H,Cs} 0 {3,S} +9 {H,Cs} 0 {3,S} + +S-Cs(HHH)Cs(CdHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(HHH)Cs(CdCsH) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +S-Cs(HHH)Cs(CdCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +S-Cs(HHH)Cs(CtHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(HHH)Cs(CtCsH) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +S-Cs(HHH)Cs(CtCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +S-Cs(NonDe)Cs(TwoDe) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {Cd,Ct,Cb,CO} 0 {3,S} +9 {H,Cs} 0 {3,S} + +S-Cs(NonDe)Cs(ThreeDe) +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {Cd,Ct,Cb,CO} 0 {3,S} +9 {Cd,Ct,Cb,CO} 0 {3,S} + +S-Cs(De)Cs(NonDe) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 R 0 {3,S} +9 R 0 {3,S} + +S-Cs(OneDe)Cs(NonDe) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {H,Cs} 0 {3,S} +9 {H,Cs} 0 {3,S} + +S-Cs(CdHH)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(CdCsH)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +S-Cs(CdCsCs)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +S-Cs(CtHH)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +S-Cs(CtCsH)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +S-Cs(CtCsCs)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +S-Cs(TwoDe)Cs(NonDe) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {Cd,Ct,Cb,CO} 0 {3,S} +9 {H,Cs} 0 {3,S} + +S-Cs(ThreeDe)Cs(NonDe) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {Cd,Ct,Cb,CO} 0 {3,S} +9 {Cd,Ct,Cb,CO} 0 {3,S} + +S-CsCd +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 Cs 0 {1,S} +4 C 0 {2,D} + +S-Cs(HHH)Cds(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 H 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +S-Cs(CsHH)Cds(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +S-Cs(CsCsH)Cds(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 H 0 {3,S} + +S-Cs(CsCsCs)Cds(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} + +S-Cs(HHH)Cds(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 H 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +S-Cs(CsHH)Cds(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +S-Cs(CsCsH)Cds(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 H 0 {3,S} + +S-Cs(CsCsCs)Cds(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} + +S-CdCs +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 *2 Cs 0 {1,S} +4 C 0 {2,D} + +S-Cds(H)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 H 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +S-Cds(H)Cs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +S-Cds(H)Cs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 H 0 {3,S} + +S-Cds(H)Cs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} + +S-Cds(Cs)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 H 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +S-Cds(Cs)Cs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +S-Cds(Cs)Cs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 H 0 {3,S} + +S-Cds(Cs)Cs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} + +S-CsCt +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cs 0 {1,S} + +S-CtCs +1 *1 Ss 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cs 0 {1,S} + +S-Cs(HHH)Ct +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-CtCs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsHH)Ct +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-CtCs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsCsH)Ct +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-CtCs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsCsCs)Ct +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-CtCs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-CsCb +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cs 0 {1,S} + +S-CbCs +1 *1 Ss 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cs 0 {1,S} + +S-Cs(HHH)Cb +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-CbCs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsHH)Cb +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-CbCs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsCsH)Cb +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-CbCs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsCsCs)Cb +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-CbCs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-CsCO +1 *1 Ss 0 {2,S} {3,S} +2 *2 CO 0 {1,S} +3 Cs 0 {1,S} + +S-COCs +1 *1 Ss 0 {2,S} {3,S} +2 CO 0 {1,S} +3 *2 Cs 0 {1,S} + +S-CsC=S +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 Cs 0 {1,S} +4 Sd 0 {2,D} + +S-C=SCs +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 *2 Cs 0 {1,S} +4 Sd 0 {2,D} + +S-CdCd +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} +5 C 0 {2,D} + +S-CdCt +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-CtCd +1 *1 Ss 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-CdCb +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-CbCd +1 *1 Ss 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-CdCO +1 *1 Ss 0 {2,S} {3,S} +2 *2 CO 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-COCd +1 *1 Ss 0 {2,S} {3,S} +2 CO 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-CdC=S +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} +5 Sd 0 {2,D} + +S-C=SCd +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {5,D} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} +5 Sd 0 {2,D} + +S-CtCt +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Ct 0 {1,S} + +S-CtCb +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Ct 0 {1,S} + +S-CbCt +1 *1 Ss 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Ct 0 {1,S} + +S-CtCO +1 *1 Ss 0 {2,S} {3,S} +2 *2 CO 0 {1,S} +3 Ct 0 {1,S} + +S-COCt +1 *1 Ss 0 {2,S} {3,S} +2 CO 0 {1,S} +3 *2 Ct 0 {1,S} + +S-CtC=S +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 Ct 0 {1,S} +4 Sd 0 {2,D} + +S-C=SCt +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 *2 Ct 0 {1,S} +4 Sd 0 {2,D} + +S-CbCb +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cb 0 {1,S} + +S-CbCO +1 *1 Ss 0 {2,S} {3,S} +2 *2 CO 0 {1,S} +3 Cb 0 {1,S} + +S-COCb +1 *1 Ss 0 {2,S} {3,S} +2 CO 0 {1,S} +3 *2 Cb 0 {1,S} + +S-CbC=S +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 Cb 0 {1,S} +4 Sd 0 {2,D} + +S-C=SCb +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 *2 Cb 0 {1,S} +4 Sd 0 {2,D} + +S-COCO +1 *1 Ss 0 {2,S} {3,S} +2 *2 CO 0 {1,S} +3 CO 0 {1,S} + +S-COC=S +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 CO 0 {1,S} +4 Sd 0 {2,D} + +S-C=SCO +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 *2 CO 0 {1,S} +4 Sd 0 {2,D} + +S-C=SC=S +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 Cd 0 {1,S} {5,D} +4 Sd 0 {2,D} +5 Sd 0 {3,D} + +S-CS +1 *1 Ss 0 {2,S} {3,S} +2 *2 S 0 {1,S} +3 C 0 {1,S} + +S-CsSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} + +S-Cs(HHH)Ss(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Cs(CsHH)Ss(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Cs(CsCsH)Ss(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +S-Cs(CsCsCs)Ss(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +S-Cs(HHH)Ss(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Cs(CsHH)Ss(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Cs(CsCsH)Ss(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +S-Cs(CsCsCs)Ss(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +S-Cs(HHH)Ss(Ss) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Ss 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Cs(CsHH)Ss(Ss) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Ss 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Cs(CsCsH)Ss(Ss) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Ss 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +S-Cs(CsCsCs)Ss(Ss) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Ss 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +S-CdSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-Cds(H)Ss(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 H 0 {2,S} + +S-Cds(H)Ss(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 Cs 0 {2,S} + +S-Cds(H)Ss(Ss) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 Ss 0 {2,S} + +S-Cds(Cs)Ss(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 H 0 {2,S} + +S-Cds(Cs)Ss(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 Cs 0 {2,S} + +S-Cds(Cs)Ss(Ss) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 Ss 0 {2,S} + +S-CtSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Ct 0 {1,S} + +S-CbSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cb 0 {1,S} + +S-COSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 CO 0 {1,S} + +S-C=SSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 Sd 0 {3,D} + +S-SC +1 *1 Ss 0 {2,S} {3,S} +2 S 0 {1,S} +3 *2 C 0 {1,S} + +S-SsCs +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 *2 Cs 0 {1,S} + +S-Ss(H)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Ss(H)Cs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Ss(H)Cs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +S-Ss(H)Cs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +S-Ss(Cs)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Ss(Cs)Cs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Ss(Cs)Cs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +S-Ss(Cs)Cs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +S-Ss(Ss)Cs(HHH) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Ss 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Ss(Ss)Cs(CsHH) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Ss 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +S-Ss(Ss)Cs(CsCsH) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Ss 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +S-Ss(Ss)Cs(CsCsCs) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Ss 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +S-SsCd +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-Ss(H)Cds(H) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 H 0 {2,S} + +S-Ss(Cs)Cds(H) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 Cs 0 {2,S} + +S-Ss(Ss)Cds(H) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 Ss 0 {2,S} + +S-Ss(H)Cds(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 H 0 {2,S} + +S-Ss(Cs)Cds(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 Cs 0 {2,S} + +S-Ss(Ss)Cds(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 Ss 0 {2,S} + +S-SsCt +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 *2 Ct 0 {1,S} + +S-SsCb +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 *2 Cb 0 {1,S} + +S-SsCO +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 *2 CO 0 {1,S} + +S-SsC=S +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 Sd 0 {3,D} + +S-SsH +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Ss 0 {1,S} + +S-Ss(H)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Ss 0 {1,S} {4,S} +4 H 0 {3,S} + +S-Ss(Cs)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Ss 0 {1,S} {4,S} +4 Cs 0 {3,S} + +S-Ss(Ss)H +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Ss 0 {1,S} {4,S} +4 Ss 0 {3,S} + +S-HSs +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Ss 0 {1,S} + +S-HSs(H) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Ss 0 {1,S} {4,S} +4 H 0 {3,S} + +S-HSs(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Ss 0 {1,S} {4,S} +4 Cs 0 {3,S} + +S-HSs(Ss) +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Ss 0 {1,S} {4,S} +4 Ss 0 {3,S} + +S-SsSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Ss 0 {1,S} + +S-Ss(H)Ss(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {5,S} +3 Ss 0 {1,S} {4,S} +4 H 0 {3,S} +5 H 0 {2,S} + +S-Ss(Cs)Ss(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {5,S} +3 Ss 0 {1,S} {4,S} +4 Cs 0 {3,S} +5 H 0 {2,S} + +S-Ss(H)Ss(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {5,S} +3 *2 Ss 0 {1,S} {4,S} +4 Cs 0 {3,S} +5 H 0 {2,S} + +S-Ss(Ss)Ss(H) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {5,S} +3 Ss 0 {1,S} {4,S} +4 Ss 0 {3,S} +5 H 0 {2,S} + +S-Ss(H)Ss(Ss) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {5,S} +3 *2 Ss 0 {1,S} {4,S} +4 Ss 0 {3,S} +5 H 0 {2,S} + +S-Ss(Cs)Ss(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {5,S} +3 Ss 0 {1,S} {4,S} +4 Cs 0 {3,S} +5 Cs 0 {2,S} + +S-Ss(Cs)Ss(Ss) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {5,S} +3 Ss 0 {1,S} {4,S} +4 Cs 0 {3,S} +5 Ss 0 {2,S} + +S-Ss(Ss)Ss(Cs) +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {5,S} +3 *2 Ss 0 {1,S} {4,S} +4 Cs 0 {3,S} +5 Ss 0 {2,S} + +S-Ss(Ss)Ss(Ss) +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {5,S} +3 Ss 0 {1,S} {4,S} +4 Ss 0 {3,S} +5 Ss 0 {2,S} + +// +// RJ Tree +// + +YJ +union {Y_2centeradjbirad, HJ, CJ, O_rad, SJ, Y_1centerbirad} + +Y_2centeradjbirad +1 *3 {Ct,Os} 1 {2,{S,T}} +2 {Ct,Os} 1 {1,{S,T}} + +HJ +1 *3 H 1 + +CJ +1 *3 C 1 + +CsJ +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-HHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-OsOsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} + +CsJ-OsOsOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} + +CsJ-SsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-SsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-SsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-OsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-OsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OsOsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsSsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {H,Cs,Os,Ss} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-OneDeHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CdHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CtHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CbHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-COHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-C=SHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} + +CsJ-OneDeCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CtCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CbCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-COCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-C=SCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} + +CsJ-OneDeCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CtCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-COCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-C=SCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Sd 0 {2,D} + +CsJ-OneDeOsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} + +CsJ-OneDeSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-OneDeOsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OneDeOsOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} + +CsJ-OneDeOsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Ss 0 {1,S} + +CsJ-OneDeSsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OneDeSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-TwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-TwoDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +CsJ-CdCtH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 CO 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 Sd 0 {3,D} + +CsJ-CtCtH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} + +CsJ-CtCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} + +CsJ-CtCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-CtC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +CsJ-CbCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} + +CsJ-CbCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-CbC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +CsJ-COCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-COC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Sd 0 {3,D} + +CsJ-C=SC=SH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 Sd 0 {2,D} +6 Sd 0 {3,D} + +CsJ-TwoDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +CsJ-CdCtCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 Sd 0 {3,D} + +CsJ-CtCtCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +CsJ-CbCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +CsJ-COCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-COC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Sd 0 {3,D} + +CsJ-C=SC=SCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 Sd 0 {2,D} +6 Sd 0 {3,D} + +CsJ-TwoDeOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Os 0 {1,S} + +CsJ-TwoDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-ThreeDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 R 0 {1,S} + +CdsJ-H +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 H 0 {1,S} + +CdsJ-Cs +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} + +CdsJ-Cd +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ-Ct +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} + +CdsJ-Cb +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cb 0 {1,S} + +CdsJ-CO +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 CO 0 {1,S} + +CdsJ-C=S +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 Sd 0 {3,D} + +CdsJ-Os +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Os 0 {1,S} + +CdsJ-Ss +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Ss 0 {1,S} + +CtJ +1 *3 Ct 1 {2,T} +2 C 0 {1,T} + +CbJ +1 *3 Cb 1 + +C=SJ +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 R 0 {1,S} + +C=SJ-H +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 H 0 {1,S} + +C=SJ-Cs +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cs 0 {1,S} + +C=SJ-Cd +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +C=SJ-Ct +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Ct 0 {1,S} + +C=SJ-Cb +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cb 0 {1,S} + +C=SJ-CO +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 CO 0 {1,S} + +C=SJ-C=S +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 Sd 0 {3,D} + +C=SJ-Os +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Os 0 {1,S} + +C=SJ-Ss +1 *3 Cd 1 {2,D}, {3,S} +2 Sd 0 {1,D} +3 Ss 0 {1,S} + +CO_rad +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 R 0 {1,S} + +CO_pri_rad +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 H 0 {1,S} + +CO_sec_rad +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {R!H} 0 {1,S} + +CO_rad/NonDe +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cs,O} 0 {1,S} + +C2b +1 *3 C 1 {2,T} +2 C 1 {1,T} + + +CO_rad/OneDe +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +O_rad +1 *3 O 1 {2,S} +2 R 0 {1,S} + +O_pri_rad +1 *3 O 1 {2,S} +2 H 0 {1,S} + +O_sec_rad +1 *3 O 1 {2,S} +2 {R!H} 0 {1,S} + +O_rad/NonDeC +1 *3 O 1 {2,S} +2 Cs 0 {1,S} + +O_rad/NonDeO +1 *3 O 1 {2,S} +2 O 0 {1,S} + +O_rad/OneDe +1 *3 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +O2b +1 *3 O 1 {2,S} +2 O 1 {1,S} + +Y_1centerbirad +1 *3 {Cs,Cd,O} 2 + +//CO_birad +//1 *3 C 2T {2,D} +//2 O 0 {1,D} + +O_atom_triplet +1 *3 O 2 + +CH2_triplet +1 *3 C 2 {2,S}, {3,S} +2 H 0 {1,S} +3 H 0 {1,S} + +SJ +1 *3 Ss 1 {2,S} +2 R 0 {1,S} + +SsJ +1 *3 Ss 1 {2,S} +2 R 0 {1,S} + +SsJ-H +1 *3 Ss 1 {2,S} +2 H 0 {1,S} + +SsJ-Cs +1 *3 Ss 1 {2,S} +2 Cs 0 {1,S} + +SsJ-Ss +1 *3 Ss 1 {2,S} +2 Ss 0 {1,S} + +SsJ-OneDe +1 *3 Ss 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +SsJ-Cd +1 *3 Ss 1 {2,S} +2 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + +SsJ-Ct +1 *3 Ss 1 {2,S} +2 Ct 0 {1,S} + +SsJ-Cb +1 *3 Ss 1 {2,S} +2 Cb 0 {1,S} + +SsJ-CO +1 *3 Ss 1 {2,S} +2 CO 0 {1,S} + +SsJ-C=S +1 *3 Ss 1 {2,S} +2 Cd 0 {1,S}, {3,D} +3 Sd 0 {2,D} + diff --git a/output/RMG_database/kinetics_groups/SubstitutionS/rateLibrary.txt b/output/RMG_database/kinetics_groups/SubstitutionS/rateLibrary.txt new file mode 100644 index 0000000000..9155d3760d --- /dev/null +++ b/output/RMG_database/kinetics_groups/SubstitutionS/rateLibrary.txt @@ -0,0 +1,169 @@ +Arrhenius_EP + +// Defined as forward, so also include reverse reactions! + + +//No. S-R1R2 YJ Temp. A n a E0 DA Dn Da DE0 Rank Comments +1 S-HCs(HHH) HJ 300-1500 4.04E+08 1.49 0 3.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +//2 S-HCs(CsHH) HJ 300-1500 4.11E+08 1.51 0 3.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +2 S-HCs(CsHH) HJ 300-1500 3.06E+07 2.13 0 3.69 0 0 0 0 2 CAC CBS-QB3 1dhr +3 S-HCs(CsCsH) HJ 300-1500 2.84E+08 1.59 0 3.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +4 S-HCs(CsCsCs) HJ 300-1500 2.79E+08 1.63 0 2.4 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +5 S-HCds(H) HJ 300-1500 2.90E+08 1.54 0 4.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +6 S-HCds(Cs) HJ 300-1500 1.19E+06 2.44 0 4.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +7 S-HCs(CdHH) HJ 300-1500 1.42E+08 1.66 0 2.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +8 S-HCs(CdCsH) HJ 300-1500 2.93E+08 1.57 0 2.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +9 S-HCs(CdCsCs) HJ 300-1500 6.66E+08 1.56 0 1.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +10 S-HCs(CtHH) HJ 300-1500 2.81E+08 1.57 0 2.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +11 S-HCs(CtCsH) HJ 300-1500 7.79E+08 1.49 0 2.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +12 S-HCs(CtCsCs) HJ 300-1500 4.76E+08 1.51 0 2.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +13 S-Cs(HHH)Cs(HHH) HJ 300-1500 1.64E+08 1.52 0 3.4 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +14 S-Cs(HHH)Cs(CsHH) HJ 300-1500 1.98E+08 1.51 0 3.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +15 S-Cs(HHH)Cs(CsCsH) HJ 300-1500 3.68E+08 1.48 0 3.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +16 S-Cs(HHH)Cs(CsCsCs) HJ 300-1500 3.14E+08 1.50 0 2.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +17 S-Cs(HHH)Cds(H) HJ 300-1500 2.38E+10 0.79 0 8.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +18 S-Cs(HHH)Cds(Cs) HJ 300-1500 2.81E+09 1.15 0 5.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +19 S-Cs(HHH)Cs(CdHH) HJ 300-1500 2.53E+08 1.54 0 2.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +20 S-Cs(HHH)Cs(CdCsH) HJ 300-1500 4.05E+08 1.49 0 2.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +21 S-Cs(HHH)Cs(CdCsCs) HJ 300-1500 1.92E+08 1.57 0 1.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +22 S-Cs(HHH)Cs(CtHH) HJ 300-1500 1.33E+08 1.62 0 2.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +23 S-Cs(HHH)Cs(CtCsH) HJ 300-1500 1.87E+08 1.62 0 2.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +24 S-Cs(HHH)Cs(CtCsCs) HJ 300-1500 1.36E+08 1.63 0 1.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +25 S-Cs(HHH)Cs(HHH) HJ 300-1500 1.64E+08 1.52 0 3.4 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +26 S-Cs(CsHH)Cs(HHH) HJ 300-1500 6.81E+07 1.48 0 2.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +27 S-Cs(CsCsH)Cs(HHH) HJ 300-1500 6.57E+07 1.45 0 3.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +28 S-Cs(CsCsCs)Cs(HHH) HJ 300-1500 8.66E+07 1.54 0 4.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +29 S-Cds(H)Cs(HHH) HJ 300-1500 8.62E+07 1.53 0 4.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +30 S-Cds(Cs)Cs(HHH) HJ 300-1500 7.81E+07 1.60 0 5.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +31 S-Cs(CdHH)Cs(HHH) HJ 300-1500 1.61E+08 1.54 0 3.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +32 S-Cs(CdCsH)Cs(HHH) HJ 300-1500 1.34E+08 1.43 0 4.4 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +33 S-Cs(CdCsCs)Cs(HHH) HJ 300-1500 1.31E+08 1.52 0 5.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +34 S-Cs(CtHH)Cs(HHH) HJ 300-1500 1.21E+08 1.54 0 3.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +35 S-Cs(CtCsH)Cs(HHH) HJ 300-1500 1.42E+08 1.47 0 3.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +36 S-Cs(CtCsCs)Cs(HHH) HJ 300-1500 7.68E+07 1.59 0 4.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +37 S-HCs(HHH) CsJ-HHH 300-1500 5.13E+03 2.54 0 13.4 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +38 S-HCs(CsHH) CsJ-HHH 300-1500 9.81E+03 2.55 0 11.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +39 S-HCs(CsCsH) CsJ-HHH 300-1500 5.34E+03 2.54 0 10.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +40 S-HCs(CsCsCs) CsJ-HHH 300-1500 1.38E+06 1.59 0 9.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +41 S-HCds(H) CsJ-HHH 300-1500 4.32E+04 2.43 0 16.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +42 S-HCds(Cs) CsJ-HHH 300-1500 9.61E+01 3.24 0 14.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +43 S-HCs(CdHH) CsJ-HHH 300-1500 2.72E+03 2.64 0 8.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +44 S-HCs(CdCsH) CsJ-HHH 300-1500 3.42E+03 2.69 0 7.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +45 S-HCs(CdCsCs) CsJ-HHH 300-1500 9.75E+03 2.63 0 6.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +46 S-HCs(CtHH) CsJ-HHH 300-1500 3.47E+03 2.64 0 8.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +47 S-HCs(CtCsH) CsJ-HHH 300-1500 7.00E+03 2.65 0 7.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +48 S-HCs(CtCsCs) CsJ-HHH 300-1500 2.91E+03 2.60 0 6.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +49 S-Ss(H)Cs(HHH) HJ 300-1500 9.44E+07 1.64 0 5.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +50 S-Ss(Cs)Cs(HHH) HJ 300-1500 7.47E+07 1.66 0 5.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +51 S-HSs(H) HJ 300-1500 5.43E+08 1.56 0 0.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +52 S-Cs(HHH)Ss(H) HJ 300-1500 4.07E+08 1.60 0 0.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +53 S-HSs(Cs) HJ 300-1500 1.03E+09 1.54 0 0.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +54 S-Cs(HHH)Ss(Cs) HJ 300-1500 5.31E+08 1.60 0 0.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +55 S-HSs(H) CsJ-HHH 300-1500 2.93E+05 1.72 0 2.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +56 S-HSs(Cs) CsJ-HHH 300-1500 3.57E+03 2.63 0 4.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +57 S-Cs(HHH)Ss(H) CsJ-HHH 300-1500 2.02E+03 2.72 0 3.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +58 S-Cs(HHH)Ss(Cs) CsJ-HHH 300-1500 5.13E+03 2.66 0 4.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +59 S-Ss(H)Ss(H) HJ 300-1500 3.47E+08 1.64 0 1.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +60 S-HSs(Ss) HJ 300-1500 2.34E+09 1.56 0 0.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +61 S-Ss(Cs)Ss(H) HJ 300-1500 6.14E+08 1.63 0 1.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +62 S-Cs(HHH)Ss(Ss) HJ 300-1500 5.07E+08 1.58 0 1.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +63 S-Ss(Ss)Cs(HHH) HJ 300-1500 8.23E+07 1.64 0 5.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +64 S-Ss(H)Ss(Cs) HJ 300-1500 1.80E+08 1.66 0 2.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +65 S-HSs(Ss) HJ 300-1500 2.90E+09 1.58 0 0.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +66 S-Ss(Ss)Cs(HHH) HJ 300-1500 6.95E+07 1.64 0 5.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +67 S-Ss(Cs)Ss(Cs) HJ 300-1500 3.96E+08 1.66 0 1.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +68 S-Cs(HHH)Ss(Ss) HJ 300-1500 7.39E+08 1.61 0 0.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +69 S-Ss(H)Ss(H) CsJ-HHH 300-1500 2.41E+03 2.70 0 3.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +70 S-HSs(Ss) CsJ-HHH 300-1500 1.07E+04 2.68 0 1.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +71 S-Ss(H)Ss(Cs) CsJ-HHH 300-1500 3.56E+03 2.61 0 5.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +72 S-Cs(HHH)Ss(Ss) CsJ-HHH 300-1500 3.85E+03 2.69 0 1.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +73 S-Ss(Cs)Ss(H) CsJ-HHH 300-1500 2.49E+03 2.69 0 3.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +74 S-Cs(HHH)Ss(Ss) CsJ-HHH 300-1500 6.06E+03 2.68 0 3.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +75 S-Ss(Cs)Ss(Cs) CsJ-HHH 300-1500 3.71E+03 2.65 0 5.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +76 S-Cs(HHH)Ss(Ss) CsJ-HHH 300-1500 5.43E+03 2.68 0 3.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO + +77 S-HH CsJ-HHH 300-1500 1.48E+03 2.72 0 19.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +78 S-HH CsJ-CsHH 300-1500 1.02E+01 2.96 0 18.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +79 S-HH CsJ-CsCsH 300-1500 4.82E-01 3.24 0 18.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +80 S-HH CsJ-CsCsCs 300-1500 8.39E-02 3.51 0 18.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +81 S-HH CdsJ-H 300-1500 6.43E+00 3.21 0 8.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +82 S-HH CdsJ-Cs 300-1500 7.17E-01 3.37 0 9.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +83 S-HH CsJ-CdHH 300-1500 1.55E+01 3.29 0 31.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +84 S-HH CsJ-CdCsH 300-1500 2.54E+00 3.35 0 32.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +85 S-HH CsJ-CdCsCs 300-1500 4.60E-01 3.41 0 32.4 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +86 S-HH CsJ-CtHH 300-1500 2.93E+01 3.13 0 31.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +87 S-HH CsJ-CtCsH 300-1500 2.46E+00 3.23 0 31.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +88 S-HH CsJ-CtCsCs 300-1500 2.05E-01 3.46 0 31.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +89 S-Cs(HHH)H CsJ-HHH 300-1500 4.19E+01 2.89 0 15.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +90 S-Cs(HHH)H CsJ-CsHH 300-1500 9.63E-01 3.09 0 15.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +91 S-Cs(HHH)H CsJ-CsCsH 300-1500 7.19E-02 3.31 0 16.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +92 S-Cs(HHH)H CsJ-CsCsCs 300-1500 7.52E-03 3.43 0 16.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +93 S-Cs(HHH)H CdsJ-H 300-1500 3.46E+01 2.64 0 7.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +94 S-Cs(HHH)H CdsJ-Cs 300-1500 8.07E-01 3.02 0 7.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +95 S-Cs(HHH)H CsJ-CdHH 300-1500 1.78E+00 3.29 0 28.4 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +96 S-Cs(HHH)H CsJ-CdCsH 300-1500 2.50E-01 3.40 0 28.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +97 S-Cs(HHH)H CsJ-CdCsCs 300-1500 1.01E-02 3.51 0 28.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +98 S-Cs(HHH)H CsJ-CtHH 300-1500 1.33E+00 3.30 0 27.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +99 S-Cs(HHH)H CsJ-CtCsH 300-1500 6.74E-02 3.50 0 26.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +100 S-Cs(HHH)H CsJ-CtCsCs 300-1500 3.39E-03 3.67 0 27.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +101 S-Cs(HHH)H CsJ-HHH 300-1500 4.19E+01 2.89 0 15.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +102 S-Cs(CsHH)H CsJ-HHH 300-1500 4.85E+01 2.83 0 15.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +103 S-Cs(CsCsH)H CsJ-HHH 300-1500 2.67E+01 2.86 0 16.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +104 S-Cs(CsCsCs)H CsJ-HHH 300-1500 2.51E+01 2.82 0 17.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +105 S-Cds(H)H CsJ-HHH 300-1500 2.16E+01 2.93 0 15.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +106 S-Cds(Cs)H CsJ-HHH 300-1500 1.70E+01 2.82 0 17.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +107 S-Cs(CdHH)H CsJ-HHH 300-1500 3.87E+01 2.87 0 15.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +108 S-Cs(CdCsH)H CsJ-HHH 300-1500 3.50E+01 2.79 0 16.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +109 S-Cs(CdCsCs)H CsJ-HHH 300-1500 3.70E+01 2.83 0 17.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +110 S-Cs(CtHH)H CsJ-HHH 300-1500 4.50E+01 2.88 0 15.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +111 S-Cs(CtCsH)H CsJ-HHH 300-1500 6.08E+01 2.83 0 15.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +112 S-Cs(CtCsCs)H CsJ-HHH 300-1500 1.66E+01 2.91 0 16.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +113 S-HCs(HHH) CsJ-HHH 300-1500 5.54E+03 2.52 0 13.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +114 S-HCs(HHH) CsJ-CsHH 300-1500 7.33E+01 2.76 0 11.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +115 S-HCs(HHH) CsJ-CsCsH 300-1500 2.62E+00 2.96 0 10.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +116 S-HCs(HHH) CsJ-CsCsCs 300-1500 3.96E+01 2.74 0 9.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +117 S-HCs(HHH) CdsJ-H 300-1500 2.45E+02 2.88 0 5.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +118 S-HCs(HHH) CdsJ-Cs 300-1500 1.34E+01 2.97 0 4.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +119 S-HCs(HHH) CsJ-CdHH 300-1500 8.46E+01 3.04 0 22.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +120 S-HCs(HHH) CsJ-CdCsH 300-1500 8.56E+00 3.23 0 21.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +121 S-HCs(HHH) CsJ-CdCsCs 300-1500 1.93E+00 3.25 0 22.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +122 S-HCs(HHH) CsJ-CtHH 300-1500 1.03E+02 2.96 0 21.2 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +123 S-HCs(HHH) CsJ-CtCsH 300-1500 6.33E+00 3.16 0 20.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +124 S-HCs(HHH) CsJ-CtCsCs 300-1500 3.60E-01 3.32 0 20.4 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +125 S-Ss(H)H CsJ-HHH 300-1500 4.44E+01 3.04 0 16.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +126 S-Ss(Cs)H CsJ-HHH 300-1500 1.13E+01 3.03 0 16.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +127 S-HH SsJ-H 300-1500 8.04E+02 3.08 0 26.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +128 S-Cs(HHH)H SsJ-H 300-1500 7.52E+01 3.30 0 22.1 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +// CAC has calculations for 129, but doesn't really trust them.. +129 S-HH SsJ-Cs 300-1500 1.25E+00 4.01 0 24.8 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +130 S-Cs(HHH)H SsJ-Cs 300-1500 2.63E-02 4.22 0 20.4 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +131 S-HCs(HHH) SsJ-H 300-1500 9.99E+02 3.08 0 13.09 0 0 0 0 2 CAC calc CBS-QB3 1dhr +131 S-HCs(HHH) SsJ-H 300-1500 1.18E+03 3.00 0 13.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +132 S-HCs(HHH) SsJ-Cs 300-1500 1.28E+00 3.85 0 12.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +133 S-Cs(HHH)Cs(HHH) SsJ-H 300-1500 1.77E+03 3.03 0 12.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +134 S-Cs(HHH)Cs(HHH) SsJ-Cs 300-1500 1.17E+00 3.89 0 12.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +135 S-Ss(H)H SsJ-H 300-1500 2.67E+01 3.36 0 21.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +136 S-HH SsJ-Ss 300-1500 8.59E-01 3.89 0 37.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +137 S-Ss(Cs)H SsJ-H 300-1500 8.36E+01 3.33 0 20.4 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +138 S-Cs(HHH)H SsJ-Ss 300-1500 4.13E-02 4.06 0 32.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +139 S-Ss(Ss)H CsJ-HHH 300-1500 6.85E+01 3.02 0 15.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +140 S-Ss(H)H SsJ-Cs 300-1500 2.02E-02 4.30 0 19.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +141 S-HH SsJ-Ss 300-1500 1.67E+00 3.91 0 39.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +142 S-Ss(Ss)H CsJ-HHH 300-1500 1.24E+01 3.01 0 15.0 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +143 S-Ss(Cs)H SsJ-Cs 300-1500 1.68E-02 4.25 0 17.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +144 S-Cs(HHH)H SsJ-Ss 300-1500 1.98E-02 4.09 0 34.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +145 S-Ss(H)Cs(HHH) SsJ-H 300-1500 4.67E+02 3.00 0 12.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +146 S-HCs(HHH) SsJ-Ss 300-1500 1.08E+00 3.79 0 23.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +147 S-Ss(H)Cs(HHH) SsJ-Cs 300-1500 9.23E-01 3.83 0 11.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +148 S-Cs(HHH)Cs(HHH) SsJ-Ss 300-1500 6.07E-01 3.80 0 25.6 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +149 S-Ss(Cs)Cs(HHH) SsJ-H 300-1500 2.37E+03 3.00 0 11.7 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +150 S-Cs(HHH)Cs(HHH) SsJ-Ss 300-1500 2.05E+00 3.80 0 22.5 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +151 S-Ss(Cs)Cs(HHH) SsJ-Cs 300-1500 1.07E+00 3.86 0 10.3 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +152 S-Cs(HHH)Cs(HHH) SsJ-Ss 300-1500 6.15E-01 3.78 0 24.9 0 0 0 0 3 Aaron Vandeputte CBS-QB3 HO +153 S-Cs(CsHH)Cs(CsHH) HJ 300-1500 1.27E+07 2.26 0 3.83 0 0 0 0 2 CAC CBS-QB3 1dhr +154 S-HCO HJ 300-1500 1.26E+09 1.46 0 3.14 0 0 0 0 3 CAC CBS-QB3 1dhr +155 S-HCO CsJ-HHH 300-1500 3.88E+06 1.40 0 10.56 0 0 0 0 3 CAC CBS-QB3 1dhr +156 S-HCs(CsOsH) HJ 300-1500 3.91e+09 1.32 0 3.05 0 0 0 0 3 CAC CBS-QB3 1dhr +157 S-HCs(CsOsH) CsJ-HHH 300-1500 2.96e-03 5.57 0 8.47 0 0 0 0 3 CAC CBS-QB3 1dhr +158 S-HCs(CsOsH) CJ 300-1500 2.96e-03 5.57 0 8.47 0 0 0 0 4 based on 157 +159 S-HCs(CsOsH) SsJ-H 300-1500 1.18E+03 3.00 0 13.3 0 0 0 0 4 based on CAC's 131 calc diff --git a/output/RMG_database/kinetics_groups/SubstitutionS/reactionAdjList.txt b/output/RMG_database/kinetics_groups/SubstitutionS/reactionAdjList.txt new file mode 100644 index 0000000000..ce78c2dd93 --- /dev/null +++ b/output/RMG_database/kinetics_groups/SubstitutionS/reactionAdjList.txt @@ -0,0 +1,25 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Aaron Vandeputte 11 aug 2009 // +// // +////////////////////////////////////////////////////// + + +// f01 Substitution on S + +S-RR + YJ -> RJ + S-YR + +forward +reverse(f23): SubstitutionS + +//thermo_consistence + +Actions 1 +(1) BREAK_BOND {*1,S,*2} +(2) FORM_BOND {*1,S,*3} +(3) GAIN_RADICAL {*2,1} +(4) LOSE_RADICAL {*3,1} + + diff --git a/output/RMG_database/kinetics_groups/SubstitutionS/tree.txt b/output/RMG_database/kinetics_groups/SubstitutionS/tree.txt new file mode 100644 index 0000000000..76cf305735 --- /dev/null +++ b/output/RMG_database/kinetics_groups/SubstitutionS/tree.txt @@ -0,0 +1,397 @@ +// +// Tree fully developped by Aaron Vandeputte Aug 11th 2009 +// +// Molecule tree departs from the idea that the rates are dependent of both +// groups neighboring the sulfur atom +// +// Radical tree is exactly the same as for H abstraction reactions +// + +L1: S-RR + L2: S-HH + L2: S-CH + L3: S-CsH + L4: S-Cs(NonDe)H + L5: S-Cs(HHH)H + L5: S-Cs(CsHH)H + L5: S-Cs(CsCsH)H + L5: S-Cs(CsCsCs)H + L4: S-Cs(OneDe)H + L5: S-Cs(CdHH)H + L5: S-Cs(CdCsH)H + L5: S-Cs(CdCsCs)H + L5: S-Cs(CtHH)H + L5: S-Cs(CtCsH)H + L5: S-Cs(CtCsCs)H + L4: S-Cs(TwoDe)H + L4: S-Cs(ThreeDe)H + L3: S-CdH + L4: S-Cds(H)H + L4: S-Cds(Cs)H + L3: S-CtH + L3: S-CbH + L3: S-COH + L3: S-C=SH + L2: S-HC + L3: S-HCs + L4: S-HCs(NonDe) + L5: S-HCs(HHH) + L5: S-HCs(CsHH) + L5: S-HCs(CsCsH) + L5: S-HCs(CsCsCs) + L5: S-HCs(CsOsH) + L4: S-HCs(OneDe) + L5: S-HCs(CdHH) + L5: S-HCs(CdCsH) + L5: S-HCs(CdCsCs) + L5: S-HCs(CtHH) + L5: S-HCs(CtCsH) + L5: S-HCs(CtCsCs) + L4: S-HCs(TwoDe) + L4: S-HCs(ThreeDe) + L3: S-HCd + L4: S-HCds(H) + L4: S-HCds(Cs) + L3: S-HCt + L3: S-HCb + L3: S-HCO + L4: S-HCO(H) + L3: S-HC=S + L2: S-CC + L3: S-CsCs + L4:S-Cs(NonDe)Cs(NonDe) + L5: S-Cs(HHH)Cs(HHH) + L5: S-Cs(HHH)Cs(CsHH) + L5: S-Cs(CsHH)Cs(HHH) + L5: S-Cs(HHH)Cs(CsCsH) + L5: S-Cs(CsCsH)Cs(HHH) + L5: S-Cs(HHH)Cs(CsCsCs) + L5: S-Cs(CsCsCs)Cs(HHH) + L5: S-Cs(CsHH)Cs(CsHH) + L5: S-Cs(CsHH)Cs(CsCsH) + L5: S-Cs(CsCsH)Cs(CsHH) + L5: S-Cs(CsHH)Cs(CsCsCs) + L5: S-Cs(CsCsCs)Cs(CsHH) + L5: S-Cs(CsCsH)Cs(CsCsH) + L5: S-Cs(CsCsH)Cs(CsCsCs) + L5: S-Cs(CsCsCs)Cs(CsCsH) + L5: S-Cs(CsCsCs)Cs(CsCsCs) + L4: S-Cs(NonDe)Cs(De) + L5: S-Cs(NonDe)Cs(OneDe) + L6: S-Cs(HHH)Cs(CdHH) + L6: S-Cs(HHH)Cs(CdCsH) + L6: S-Cs(HHH)Cs(CdCsCs) + L6: S-Cs(HHH)Cs(CtHH) + L6: S-Cs(HHH)Cs(CtCsH) + L6: S-Cs(HHH)Cs(CtCsCs) + L5: S-Cs(NonDe)Cs(TwoDe) + L5: S-Cs(NonDe)Cs(ThreeDe) + L4: S-Cs(De)Cs(NonDe) + L5: S-Cs(OneDe)Cs(NonDe) + L6: S-Cs(CdHH)Cs(HHH) + L6: S-Cs(CdCsH)Cs(HHH) + L6: S-Cs(CdCsCs)Cs(HHH) + L6: S-Cs(CtHH)Cs(HHH) + L6: S-Cs(CtCsH)Cs(HHH) + L6: S-Cs(CtCsCs)Cs(HHH) + L5: S-Cs(TwoDe)Cs(NonDe) + L5: S-Cs(ThreeDe)Cs(NonDe) + L3: S-CsCd + L4: S-Cs(HHH)Cds(H) + L4: S-Cs(CsHH)Cds(H) + L4: S-Cs(CsCsH)Cds(H) + L4: S-Cs(CsCsCs)Cds(H) + L4: S-Cs(HHH)Cds(Cs) + L4: S-Cs(CsHH)Cds(Cs) + L4: S-Cs(CsCsH)Cds(Cs) + L4: S-Cs(CsCsCs)Cds(Cs) + L3: S-CdCs + L4: S-Cds(H)Cs(HHH) + L4: S-Cds(H)Cs(CsHH) + L4: S-Cds(H)Cs(CsCsH) + L4: S-Cds(H)Cs(CsCsCs) + L4: S-Cds(Cs)Cs(HHH) + L4: S-Cds(Cs)Cs(CsHH) + L4: S-Cds(Cs)Cs(CsCsH) + L4: S-Cds(Cs)Cs(CsCsCs) + L3: S-CsCt + L4: S-Cs(HHH)Ct + L4: S-Cs(CsHH)Ct + L4: S-Cs(CsCsH)Ct + L4: S-Cs(CsCsCs)Ct + L3: S-CtCs + L4: S-CtCs(HHH) + L4: S-CtCs(CsHH) + L4: S-CtCs(CsCsH) + L4: S-CtCs(CsCsCs) + L3: S-CsCb + L4: S-Cs(HHH)Cb + L4: S-Cs(CsHH)Cb + L4: S-Cs(CsCsH)Cb + L4: S-Cs(CsCsCs)Cb + L3: S-CbCs + L4: S-CbCs(HHH) + L4: S-CbCs(CsHH) + L4: S-CbCs(CsCsH) + L4: S-CbCs(CsCsCs) + L3: S-CsCO + L3: S-COCs + L3: S-CsC=S + L3: S-C=SCs + L3: S-CdCd + L3: S-CdCt + L3: S-CtCd + L3: S-CdCb + L3: S-CbCd + L3: S-CdCO + L3: S-COCd + L3: S-CdC=S + L3: S-C=SCd + L3: S-CtCt + L3: S-CtCb + L3: S-CbCt + L3: S-CtCO + L3: S-COCt + L3: S-CtC=S + L3: S-C=SCt + L3: S-CbCb + L3: S-CbCO + L3: S-COCb + L3: S-CbC=S + L3: S-C=SCb + L3: S-COCO + L3: S-COC=S + L3: S-C=SCO + L3: S-C=SC=S + L2: S-CS + L3: S-CsSs + L4: S-Cs(HHH)Ss(H) + L4: S-Cs(CsHH)Ss(H) + L4: S-Cs(CsCsH)Ss(H) + L4: S-Cs(CsCsCs)Ss(H) + L4: S-Cs(HHH)Ss(Cs) + L4: S-Cs(CsHH)Ss(Cs) + L4: S-Cs(CsCsH)Ss(Cs) + L4: S-Cs(CsCsCs)Ss(Cs) + L4: S-Cs(HHH)Ss(Ss) + L4: S-Cs(CsHH)Ss(Ss) + L4: S-Cs(CsCsH)Ss(Ss) + L4: S-Cs(CsCsCs)Ss(Ss) + L3: S-CdSs + L4: S-Cds(H)Ss(H) + L4: S-Cds(H)Ss(Cs) + L4: S-Cds(H)Ss(Ss) + L4: S-Cds(Cs)Ss(H) + L4: S-Cds(Cs)Ss(Cs) + L4: S-Cds(Cs)Ss(Ss) + L3: S-CtSs + L3: S-CbSs + L3: S-COSs + L3: S-C=SSs + L2: S-SC + L3: S-SsCs + L4: S-Ss(H)Cs(HHH) + L4: S-Ss(H)Cs(CsHH) + L4: S-Ss(H)Cs(CsCsH) + L4: S-Ss(H)Cs(CsCsCs) + L4: S-Ss(Cs)Cs(HHH) + L4: S-Ss(Cs)Cs(CsHH) + L4: S-Ss(Cs)Cs(CsCsH) + L4: S-Ss(Cs)Cs(CsCsCs) + L4: S-Ss(Ss)Cs(HHH) + L4: S-Ss(Ss)Cs(CsHH) + L4: S-Ss(Ss)Cs(CsCsH) + L4: S-Ss(Ss)Cs(CsCsCs) + L3: S-SsCd + L4: S-Ss(H)Cds(H) + L4: S-Ss(Cs)Cds(H) + L4: S-Ss(Ss)Cds(H) + L4: S-Ss(H)Cds(Cs) + L4: S-Ss(Cs)Cds(Cs) + L4: S-Ss(Ss)Cds(Cs) + L3: S-SsCt + L3: S-SsCb + L3: S-SsCO + L3: S-SsC=S + L2: S-SsH + L3: S-Ss(H)H + L3: S-Ss(Cs)H + L3: S-Ss(Ss)H + L2: S-HSs + L3: S-HSs(H) + L3: S-HSs(Cs) + L3: S-HSs(Ss) + L2: S-SsSs + L3: S-Ss(H)Ss(H) + L3: S-Ss(Cs)Ss(H) + L3: S-Ss(H)Ss(Cs) + L3: S-Ss(Ss)Ss(H) + L3: S-Ss(H)Ss(Ss) + L3: S-Ss(Cs)Ss(Cs) + L3: S-Ss(Cs)Ss(Ss) + L3: S-Ss(Ss)Ss(Cs) + L3: S-Ss(Ss)Ss(Ss) + +// Radical tree, see also H abstraction reactions + +L1: YJ + L2: Y_2centeradjbirad + L3: O2b + L3: C2b + L2: HJ + L2: CJ + L3: CsJ + L4: CsJ-HHH + L4: CsJ-CsHH + L4: CsJ-CsCsH + L4: CsJ-CsCsCs + L4: CsJ-OsHH + L4: CsJ-OsCsH + L4: CsJ-OsCsCs + L4: CsJ-OsOsH + L4: CsJ-OsOsCs + L4: CsJ-OsOsOs + L4: CsJ-SsHH + L4: CsJ-SsCsH + L4: CsJ-SsCsCs + L4: CsJ-SsSsH + L4: CsJ-SsSsCs + L4: CsJ-SsSsSs + L4: CsJ-OneDe + L5: CsJ-OneDeHH + L6: CsJ-CdHH + L6: CsJ-CtHH + L6: CsJ-CbHH + L6: CsJ-COHH + L6: CsJ-C=SHH + L5: CsJ-OneDeCsH + L6: CsJ-CdCsH + L6: CsJ-CtCsH + L6: CsJ-CbCsH + L6: CsJ-COCsH + L6: CsJ-C=SCsH + L5: CsJ-OneDeOsH + L5: CsJ-OneDeSsH + L5: CsJ-OneDeCsCs + L6: CsJ-CdCsCs + L6: CsJ-CtCsCs + L6: CsJ-CbCsCs + L6: CsJ-COCsCs + L6: CsJ-C=SCsCs + L5: CsJ-OneDeOsCs + L5: CsJ-OneDeSsCs + L5: CsJ-OneDeOsOs + L5: CsJ-OneDeOsSs + L5: CsJ-OneDeSsSs + L4: CsJ-TwoDe + L5: CsJ-TwoDeH + L6: CsJ-CdCdH + L6: CsJ-CdCtH + L6: CsJ-CdCbH + L6: CsJ-CdCOH + L6: CsJ-CdC=SH + L6: CsJ-CtCtH + L6: CsJ-CtCbH + L6: CsJ-CtCOH + L6: CsJ-CtC=SH + L6: CsJ-CbCbH + L6: CsJ-CbCOH + L6: CsJ-CbC=SH + L6: CsJ-COCOH + L6: CsJ-COC=SH + L6: CsJ-C=SC=SH + L5: CsJ-TwoDeCs + L6: CsJ-CdCdCs + L6: CsJ-CdCtCs + L6: CsJ-CdCbCs + L6: CsJ-CdCOCs + L6: CsJ-CdC=SCs + L6: CsJ-CtCtCs + L6: CsJ-CtCbCs + L6: CsJ-CtCOCs + L6: CsJ-CtC=SCs + L6: CsJ-CbCbCs + L6: CsJ-CbCOCs + L6: CsJ-CbC=SCs + L6: CsJ-COCOCs + L6: CsJ-COC=SCs + L6: CsJ-C=SC=SCs + L5: CsJ-TwoDeOs + L5: CsJ-TwoDeSs + L4: CsJ-ThreeDe + L3: CdsJ + L4: CdsJ-H + L4: CdsJ-Cs + L4: CdsJ-Cd + L4: CdsJ-Ct + L4: CdsJ-Cb + L4: CdsJ-CO + L4: CdsJ-C=S + L4: CdsJ-Os + L4: CdsJ-Ss + L3: CtJ + L3: CbJ + L3: C=SJ + L4: C=SJ-H + L4: C=SJ-Cs + L4: C=SJ-Cd + L4: C=SJ-Ct + L4: C=SJ-Cb + L4: C=SJ-CO + L4: C=SJ-C=S + L4: C=SJ-Os + L4: C=SJ-Ss + +// +// This section not updated yet +// + + L3: CO_rad + L4: CO_pri_rad + L4: CO_sec_rad + L5: CO_rad/NonDe + L5: CO_rad/OneDe + + L2: O_rad + L3: O_pri_rad + L3: O_sec_rad + L4: O_rad/NonDeC + L4: O_rad/NonDeO + L4: O_rad/OneDe + + L2: Y_1centerbirad + //L3: CO_birad + L3: O_atom_triplet + L3: CH2_triplet + +// +// Up to here +// + + L2: SJ + L3: SsJ + L4: SsJ-H + L4: SsJ-Cs + L4: SsJ-Ss + L4: SsJ-OneDe + L5: SsJ-Cd + L5: SsJ-Ct + L5: SsJ-Cb + L5: SsJ-CO + L5: SsJ-C=S + + + + + + + + + + + + + + + + diff --git a/output/RMG_database/kinetics_groups/Substitution_O/dictionary.txt b/output/RMG_database/kinetics_groups/Substitution_O/dictionary.txt new file mode 100644 index 0000000000..53dc2e11da --- /dev/null +++ b/output/RMG_database/kinetics_groups/Substitution_O/dictionary.txt @@ -0,0 +1,2434 @@ +// dictionary for f24 + +// +// R-H Tree +// + +O-RR_or_RRrad +Union {O-RR,O-RRrad} + +O-RR +1 *1 Os 0 {2,S} {3,S} +2 *2 R 0 {1,S} +3 R 0 {1,S} + +O-RRrad +1 *1 Os 0 {2,S} {3,S} +2 *2 R 1 {1,S} +3 R 0 {1,S} + +O-HH +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 H 0 {1,S} + +O-CH +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 C 0 {1,S} + +O-CsH +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} + +O-Cs(NonDe)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs} 0 {3,S} +5 {H,Cs} 0 {3,S} +6 {H,Cs} 0 {3,S} + +O-Cs(HHH)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-Cs(CsHH)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-Cs(CsCsH)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O-Cs(CsCsCs)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +O-Cs(OneDe)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs} 0 {3,S} +5 {H,Cs} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +O-Cs(CdHH)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-Cs(CdCsH)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O-Cs(CdCsCs)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +O-Cs(CtHH)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-Cs(CtCsH)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O-Cs(CtCsCs)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +O-Cs(TwoDe)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs} 0 {3,S} +5 {Cd,CO,Ct,Cb} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +O-Cs(ThreeDe)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {Cd,CO,Ct,Cb} 0 {3,S} +5 {Cd,CO,Ct,Cb} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +O-CdH +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +O-Cds(H)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} + +O-Cds(Cs)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} + +O-CtH +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Ct 0 {1,S} + +O-CbH +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cb 0 {1,S} + +O-COH +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 CO 0 {1,S} + +O-C=OH +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 Od 0 {3,D} + +O-HC +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 C 0 {1,S} + +O-HCs +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} + +O-HCs(NonDe) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs} 0 {3,S} +5 {H,Cs} 0 {3,S} +6 {H,Cs} 0 {3,S} + +O-HCs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-HCs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-HCs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O-HCs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +O-HCs(OneDe) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs} 0 {3,S} +5 {H,Cs} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +O-HCs(CdHH) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-HCs(CdCsH) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O-HCs(CdCsCs) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cd 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +O-HCs(CtHH) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-HCs(CtCsH) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O-HCs(CtCsCs) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Ct 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +O-HCs(TwoDe) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {H,Cs} 0 {3,S} +5 {Cd,CO,Ct,Cb} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +O-HCs(ThreeDe) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 {Cd,CO,Ct,Cb} 0 {3,S} +5 {Cd,CO,Ct,Cb} 0 {3,S} +6 {Cd,CO,Ct,Cb} 0 {3,S} + +O-HCd +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +O-HCds(H) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} + +O-HCds(Cs) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} + +O-HCt +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Ct 0 {1,S} + +O-HCb +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cb 0 {1,S} + +O-HCO +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 CO 0 {1,S} + +O-HC=O +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 Od 0 {3,D} + +O-CC +1 *1 Os 0 {2,S} {3,S} +2 *2 C 0 {1,S} +3 C 0 {1,S} + +O-CsCs +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} +3 Cs 0 {1,S} + +O-Cs(NonDe)Cs(NonDe) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {H,Cs} 0 {3,S} +8 {H,Cs} 0 {3,S} +9 {H,Cs} 0 {3,S} + +O-Cs(HHH)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(HHH)Cs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsHH)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(HHH)Cs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsCsH)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(HHH)Cs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsCsCs)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsHH)Cs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cs 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsHH)Cs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 Cs 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsCsH)Cs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 Cs 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsHH)Cs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsCsCs)Cs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsCsH)Cs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsCsH)Cs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsCsCs)Cs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +O-Cs(CsCsCs)Cs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +O-Cs(NonDe)Cs(De) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 R 0 {3,S} +9 R 0 {3,S} + +O-Cs(NonDe)Cs(OneDe) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {H,Cs} 0 {3,S} +9 {H,Cs} 0 {3,S} + +O-Cs(HHH)Cs(CdHH) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(HHH)Cs(CdCsH) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +O-Cs(HHH)Cs(CdCsCs) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +O-Cs(HHH)Cs(CtHH) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(HHH)Cs(CtCsH) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +O-Cs(HHH)Cs(CtCsCs) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +O-Cs(NonDe)Cs(TwoDe) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {Cd,Ct,Cb,CO} 0 {3,S} +9 {H,Cs} 0 {3,S} + +O-Cs(NonDe)Cs(ThreeDe) +1 *1 Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {Cd,Ct,Cb,CO} 0 {3,S} +9 {Cd,Ct,Cb,CO} 0 {3,S} + +O-Cs(De)Cs(NonDe) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 R 0 {3,S} +9 R 0 {3,S} + +O-Cs(OneDe)Cs(NonDe) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {H,Cs} 0 {3,S} +9 {H,Cs} 0 {3,S} + +O-Cs(CdHH)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(CdCsH)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +O-Cs(CdCsCs)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Cd 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +O-Cs(CtHH)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} + +O-Cs(CtCsH)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 Cs 0 {3,S} +9 H 0 {3,S} + +O-Cs(CtCsCs)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 Ct 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +O-Cs(TwoDe)Cs(NonDe) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {Cd,Ct,Cb,CO} 0 {3,S} +9 {H,Cs} 0 {3,S} + +O-Cs(ThreeDe)Cs(NonDe) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} +7 {Cd,Ct,Cb,CO} 0 {3,S} +8 {Cd,Ct,Cb,CO} 0 {3,S} +9 {Cd,Ct,Cb,CO} 0 {3,S} + +O-CsCd +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 Cs 0 {1,S} +4 C 0 {2,D} + +O-Cs(HHH)Cds(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 H 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +O-Cs(CsHH)Cds(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +O-Cs(CsCsH)Cds(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 H 0 {3,S} + +O-Cs(CsCsCs)Cds(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} + +O-Cs(HHH)Cds(Cs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 H 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +O-Cs(CsHH)Cds(Cs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +O-Cs(CsCsH)Cds(Cs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 H 0 {3,S} + +O-Cs(CsCsCs)Cds(Cs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} + +O-CdCs +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 *2 Cs 0 {1,S} +4 C 0 {2,D} + +O-Cds(H)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 H 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +O-Cds(H)Cs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +O-Cds(H)Cs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 H 0 {3,S} + +O-Cds(H)Cs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 H 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} + +O-Cds(Cs)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 H 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +O-Cds(Cs)Cs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} + +O-Cds(Cs)Cs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 H 0 {3,S} + +O-Cds(Cs)Cs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 Cs 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {2,D} +5 Cs 0 {2,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} + +O-CsCt +1 *1 Os 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cs 0 {1,S} + +O-CtCs +1 *1 Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cs 0 {1,S} + +O-Cs(HHH)Ct +1 *1 Os 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-CtCs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-Cs(CsHH)Ct +1 *1 Os 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-CtCs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-Cs(CsCsH)Ct +1 *1 Os 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O-CtCs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O-Cs(CsCsCs)Ct +1 *1 Os 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +O-CtCs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +O-CsCb +1 *1 Os 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cs 0 {1,S} + +O-CbCs +1 *1 Os 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cs 0 {1,S} + +O-Cs(HHH)Cb +1 *1 Os 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-CbCs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-Cs(CsHH)Cb +1 *1 Os 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-CbCs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +O-Cs(CsCsH)Cb +1 *1 Os 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O-CbCs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +O-Cs(CsCsCs)Cb +1 *1 Os 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +O-CbCs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +O-CsCO +1 *1 Os 0 {2,S} {3,S} +2 *2 CO 0 {1,S} +3 Cs 0 {1,S} + +O-COCs +1 *1 Os 0 {2,S} {3,S} +2 CO 0 {1,S} +3 *2 Cs 0 {1,S} + +O-CsC=O +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 Cs 0 {1,S} +4 Od 0 {2,D} + +O-C=OCs +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 *2 Cs 0 {1,S} +4 Od 0 {2,D} + +O-CdCd +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} +5 C 0 {2,D} + +O-CdCt +1 *1 Os 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +O-CtCd +1 *1 Os 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +O-CdCb +1 *1 Os 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +O-CbCd +1 *1 Os 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +O-CdCO +1 *1 Os 0 {2,S} {3,S} +2 *2 CO 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +O-COCd +1 *1 Os 0 {2,S} {3,S} +2 CO 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +O-CdC=O +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {5,D} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} +5 Od 0 {2,D} + +O-C=OCd +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {5,D} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} +5 Od 0 {2,D} + +O-CtCt +1 *1 Os 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 Ct 0 {1,S} + +O-CtCb +1 *1 Os 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Ct 0 {1,S} + +O-CbCt +1 *1 Os 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 Ct 0 {1,S} + +O-CtCO +1 *1 Os 0 {2,S} {3,S} +2 *2 CO 0 {1,S} +3 Ct 0 {1,S} + +O-COCt +1 *1 Os 0 {2,S} {3,S} +2 CO 0 {1,S} +3 *2 Ct 0 {1,S} + +O-CtC=O +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 Ct 0 {1,S} +4 Od 0 {2,D} + +O-C=OCt +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 *2 Ct 0 {1,S} +4 Od 0 {2,D} + +O-CbCb +1 *1 Os 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 Cb 0 {1,S} + +O-CbCO +1 *1 Os 0 {2,S} {3,S} +2 *2 CO 0 {1,S} +3 Cb 0 {1,S} + +O-COCb +1 *1 Os 0 {2,S} {3,S} +2 CO 0 {1,S} +3 *2 Cb 0 {1,S} + +O-CbC=O +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 Cb 0 {1,S} +4 Od 0 {2,D} + +O-C=OCb +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 *2 Cb 0 {1,S} +4 Od 0 {2,D} + +O-COCO +1 *1 Os 0 {2,S} {3,S} +2 *2 CO 0 {1,S} +3 CO 0 {1,S} + +O-COC=O +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 CO 0 {1,S} +4 Od 0 {2,D} + +O-C=OCO +1 *1 Os 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 *2 CO 0 {1,S} +4 Od 0 {2,D} + +O-C=OC=O +1 *1 Os 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 Cd 0 {1,S} {5,D} +4 Od 0 {2,D} +5 Od 0 {3,D} + +O-CS +1 *1 Os 0 {2,S} {3,S} +2 *2 O 0 {1,S} +3 C 0 {1,S} + +O-COss +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} +3 Cs 0 {1,S} + +O-Cs(HHH)Os(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Cs(CsHH)Os(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Cs(CsCsH)Os(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +O-Cs(CsCsCs)Os(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +O-Cs(HHH)Os(Cs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Cs(CsHH)Os(Cs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Cs(CsCsH)Os(Cs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +O-Cs(CsCsCs)Os(Cs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +O-Cs(HHH)Os(Os) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Os 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Cs(CsHH)Os(Os) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Os 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Cs(CsCsH)Os(Os) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Os 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +O-Cs(CsCsCs)Os(Os) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Os 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +O-CdOs +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +O-Cds(H)Os(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 H 0 {2,S} + +O-Cds(H)Os(Cs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 Cs 0 {2,S} + +O-Cds(H)Os(Os) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 Os 0 {2,S} + +O-Cds(Cs)Os(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 H 0 {2,S} + +O-Cds(Cs)Os(Cs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 Cs 0 {2,S} + +O-Cds(Cs)Os(Os) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {6,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 Os 0 {2,S} + +O-CtOs +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} +3 Ct 0 {1,S} + +O-CbOs +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} +3 Cb 0 {1,S} + +O-COOs +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} +3 CO 0 {1,S} + +O-C=OOs +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 Od 0 {3,D} + +O-SC +1 *1 Os 0 {2,S} {3,S} +2 O 0 {1,S} +3 *2 C 0 {1,S} + +O-OsCs +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 *2 Cs 0 {1,S} + +O-Os(H)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Os(H)Cs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Os(H)Cs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +O-Os(H)Cs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +O-Os(Cs)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Os(Cs)Cs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Os(Cs)Cs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +O-Os(Cs)Cs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +O-Os(Os)Cs(HHH) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Os 0 {2,S} +5 H 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Os(Os)Cs(CsHH) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Os 0 {2,S} +5 Cs 0 {3,S} +6 H 0 {3,S} +7 H 0 {3,S} + +O-Os(Os)Cs(CsCsH) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Os 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 H 0 {3,S} + +O-Os(Os)Cs(CsCsCs) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {4,S} +3 *2 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Os 0 {2,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +O-OsCd +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +O-Os(H)Cds(H) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 H 0 {2,S} + +O-Os(Cs)Cds(H) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 Cs 0 {2,S} + +O-Os(Os)Cds(H) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} +6 Os 0 {2,S} + +O-Os(H)Cds(Cs) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 H 0 {2,S} + +O-Os(Cs)Cds(Cs) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 Cs 0 {2,S} + +O-Os(Os)Cds(Cs) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {6,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} +6 Os 0 {2,S} + +O-OsCt +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 *2 Ct 0 {1,S} + +O-OsCb +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 *2 Cb 0 {1,S} + +O-OsCO +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 *2 CO 0 {1,S} + +O-OsC=O +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 Od 0 {3,D} + +O-OsH +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Os 0 {1,S} + +O-Os(H)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Os 0 {1,S} {4,S} +4 H 0 {3,S} + +O-Os(Cs)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Os 0 {1,S} {4,S} +4 Cs 0 {3,S} + +O-Os(Os)H +1 *1 Os 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 Os 0 {1,S} {4,S} +4 Os 0 {3,S} + +O-HOs +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Os 0 {1,S} + +O-HOs(H) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Os 0 {1,S} {4,S} +4 H 0 {3,S} + +O-HOs(Cs) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Os 0 {1,S} {4,S} +4 Cs 0 {3,S} + +O-HOs(Os) +1 *1 Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Os 0 {1,S} {4,S} +4 Os 0 {3,S} + +O-OsOs +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} +3 Os 0 {1,S} + +O-Os(H)Os(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {5,S} +3 Os 0 {1,S} {4,S} +4 H 0 {3,S} +5 H 0 {2,S} + +O-Os(Cs)Os(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {5,S} +3 Os 0 {1,S} {4,S} +4 Cs 0 {3,S} +5 H 0 {2,S} + +O-Os(H)Os(Cs) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {5,S} +3 *2 Os 0 {1,S} {4,S} +4 Cs 0 {3,S} +5 H 0 {2,S} + +O-Os(Os)Os(H) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {5,S} +3 Os 0 {1,S} {4,S} +4 Os 0 {3,S} +5 H 0 {2,S} + +O-Os(H)Os(Os) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {5,S} +3 *2 Os 0 {1,S} {4,S} +4 Os 0 {3,S} +5 H 0 {2,S} + +O-Os(Cs)Os(Cs) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {5,S} +3 Os 0 {1,S} {4,S} +4 Cs 0 {3,S} +5 Cs 0 {2,S} + +O-Os(Cs)Os(Os) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {5,S} +3 Os 0 {1,S} {4,S} +4 Cs 0 {3,S} +5 Os 0 {2,S} + +O-Os(Os)Os(Cs) +1 *1 Os 0 {2,S} {3,S} +2 Os 0 {1,S} {5,S} +3 *2 Os 0 {1,S} {4,S} +4 Cs 0 {3,S} +5 Os 0 {2,S} + +O-Os(Os)Os(Os) +1 *1 Os 0 {2,S} {3,S} +2 *2 Os 0 {1,S} {5,S} +3 Os 0 {1,S} {4,S} +4 Os 0 {3,S} +5 Os 0 {2,S} + +// +// RJ Tree +// + +YJ +union {Y_2centeradjbirad, HJ, CJ, O_rad, OJ, Y_1centerbirad} + +Y_2centeradjbirad +1 *3 {Ct,Os} 1 {2,{S,T}} +2 {Ct,Os} 1 {1,{S,T}} + +HJ +1 *3 H 1 + +CJ +1 *3 C 1 + +CsJ +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-HHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-OsOsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} + +CsJ-OsOsOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} + +CsJ-OsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-OsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OsOsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Os 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {H,Cs,Os,Os} 0 {1,S} +4 {H,Cs,Os,Os} 0 {1,S} + +CsJ-OneDeHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CdHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CtHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CbHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-COHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-C=OHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 Od 0 {2,D} + +CsJ-OneDeCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CtCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CbCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-COCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-C=OCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 Od 0 {2,D} + +CsJ-OneDeCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CtCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-COCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-C=OCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Od 0 {2,D} + +CsJ-OneDeOsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 H 0 {1,S} + +CsJ-OneDeOsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +CsJ-OneDeOsOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} + +CsJ-OneDeOOss +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Os 0 {1,S} +4 Os 0 {1,S} + +CsJ-TwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Os} 0 {1,S} + +CsJ-TwoDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +CsJ-CdCtH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ct 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cb 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 CO 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CdC=OH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 C 0 {2,D} +6 Od 0 {3,D} + +CsJ-CtCtH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 H 0 {1,S} + +CsJ-CtCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} + +CsJ-CtCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-CtC=OH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Od 0 {3,D} + +CsJ-CbCbH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 H 0 {1,S} + +CsJ-CbCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-CbC=OH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Od 0 {3,D} + +CsJ-COCOH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 H 0 {1,S} + +CsJ-COC=OH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 H 0 {1,S} +5 Od 0 {3,D} + +CsJ-C=OC=OH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 H 0 {1,S} +5 Od 0 {2,D} +6 Od 0 {3,D} + +CsJ-TwoDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 C 0 {3,D} + +CsJ-CdCtCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ct 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cb 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 CO 0 {1,S} +4 Cs 0 {1,S} +5 C 0 {2,D} + +CsJ-CdC=OCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 C 0 {2,D} +6 Od 0 {3,D} + +CsJ-CtCtCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Ct 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CtC=OCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Ct 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Od 0 {3,D} + +CsJ-CbCbCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cb 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CbC=OCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cb 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Od 0 {3,D} + +CsJ-COCOCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 CO 0 {1,S} +4 Cs 0 {1,S} + +CsJ-COC=OCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 CO 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Cs 0 {1,S} +5 Od 0 {3,D} + +CsJ-C=OC=OCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 Cd 0 {1,S}, {5,D} +3 Cd 0 {1,S}, {6,D} +4 Cs 0 {1,S} +5 Od 0 {2,D} +6 Od 0 {3,D} + +CsJ-TwoDeOs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Os 0 {1,S} + +CsJ-ThreeDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 R 0 {1,S} + +CdsJ-H +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 H 0 {1,S} + +CdsJ-Cs +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cs 0 {1,S} + +CdsJ-Cd +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ-Ct +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Ct 0 {1,S} + +CdsJ-Cb +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cb 0 {1,S} + +CdsJ-CO +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 CO 0 {1,S} + +CdsJ-C=O +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 Od 0 {3,D} + +CdsJ-Os +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 Os 0 {1,S} + +CtJ +1 *3 Ct 1 {2,T} +2 C 0 {1,T} + +CbJ +1 *3 Cb 1 + +C=OJ +1 *3 Cd 1 {2,D}, {3,S} +2 Od 0 {1,D} +3 R 0 {1,S} + +C=OJ-H +1 *3 Cd 1 {2,D}, {3,S} +2 Od 0 {1,D} +3 H 0 {1,S} + +C=OJ-Cs +1 *3 Cd 1 {2,D}, {3,S} +2 Od 0 {1,D} +3 Cs 0 {1,S} + +C=OJ-Cd +1 *3 Cd 1 {2,D}, {3,S} +2 Od 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +C=OJ-Ct +1 *3 Cd 1 {2,D}, {3,S} +2 Od 0 {1,D} +3 Ct 0 {1,S} + +C=OJ-Cb +1 *3 Cd 1 {2,D}, {3,S} +2 Od 0 {1,D} +3 Cb 0 {1,S} + +C=OJ-CO +1 *3 Cd 1 {2,D}, {3,S} +2 Od 0 {1,D} +3 CO 0 {1,S} + +C=OJ-C=O +1 *3 Cd 1 {2,D}, {3,S} +2 Od 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 Od 0 {3,D} + +C=OJ-Os +1 *3 Cd 1 {2,D}, {3,S} +2 Od 0 {1,D} +3 Os 0 {1,S} + +CO_rad +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 R 0 {1,S} + +CO_pri_rad +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 H 0 {1,S} + +CO_sec_rad +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {R!H} 0 {1,S} + +CO_rad/NonDe +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cs,O} 0 {1,S} + +C2b +1 *3 C 1 {2,T} +2 C 1 {1,T} + + +CO_rad/OneDe +1 *3 C 1 {2,D}, {3,S} +2 O 0 {1,D} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +O_rad +1 *3 O 1 {2,S} +2 R 0 {1,S} + +O_pri_rad +1 *3 O 1 {2,S} +2 H 0 {1,S} + +O_sec_rad +1 *3 O 1 {2,S} +2 {R!H} 0 {1,S} + +O_rad/NonDeC +1 *3 O 1 {2,S} +2 Cs 0 {1,S} + +O_rad/NonDeO +1 *3 O 1 {2,S} +2 O 0 {1,S} + +O_rad/OneDe +1 *3 O 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +O2b +1 *3 O 1 {2,S} +2 O 1 {1,S} + +Y_1centerbirad +1 *3 {Cs,Cd,O} 2T + +//CO_birad +//1 *3 C 2T {2,D} +//2 O 0 {1,D} + +O_atom_triplet +1 *3 O 2 + +CH2_triplet +1 *3 C 2 {2,S}, {3,S} +2 H 0 {1,S} +3 H 0 {1,S} + +OJ +1 *3 Os 1 + +OsJ +1 *3 Os 1 {2,S} +2 R 0 {1,S} + +OsJ-H +1 *3 Os 1 {2,S} +2 H 0 {1,S} + +OsJ-Cs +1 *3 Os 1 {2,S} +2 Cs 0 {1,S} + +OsJ-Os +1 *3 Os 1 {2,S} +2 Os 0 {1,S} + +OsJ-OneDe +1 *3 Os 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} + +OsJ-Cd +1 *3 Os 1 {2,S} +2 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + +OsJ-Ct +1 *3 Os 1 {2,S} +2 Ct 0 {1,S} + +OsJ-Cb +1 *3 Os 1 {2,S} +2 Cb 0 {1,S} + +OsJ-CO +1 *3 Os 1 {2,S} +2 CO 0 {1,S} + +OsJ-C=O +1 *3 Os 1 {2,S} +2 Cd 0 {1,S}, {3,D} +3 Od 0 {2,D} + diff --git a/output/RMG_database/kinetics_groups/Substitution_O/rateLibrary.txt b/output/RMG_database/kinetics_groups/Substitution_O/rateLibrary.txt new file mode 100644 index 0000000000..c4db3bdab2 --- /dev/null +++ b/output/RMG_database/kinetics_groups/Substitution_O/rateLibrary.txt @@ -0,0 +1,137 @@ +Arrhenius_EP + +// Defined as forward, so also include reverse reactions! Calculations by Yury V. Suleymanov + + +//No. O-R1R2 YJ Temp. A n a E0 DA Dn Da DE0 Rank Comments +1 O-HCs(HHH) HJ 500-2000 3.90416e+01 4.3597 0.0 19.0981357553 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +2 O-HCs(CsHH) HJ 500-2000 5.56788e+03 3.20344 0.0 20.4702437859 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +3 O-HCs(CsCsH) HJ 500-2000 1.14441e+05 2.92889 0.0 21.7186424474 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +4 O-HCs(CsCsCs) HJ 500-2000 1.20136e+07 2.47266 0.0 21.4759082218 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +5 O-HCds(H) HJ 500-2000 2.11470e+05 2.48131 0.0 28.7488049713 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +6 O-HCds(Cs) HJ 500-2000 1.77054e+06 2.2995 0.0 27.1044455067 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +7 O-HCs(CdHH) HJ 500-2000 8.34234e+00 3.69086 0.0 14.8008126195 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +8 O-HCs(CdCsH) HJ 500-2000 8.63518e+01 3.29954 0.0 15.4575047801 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +9 O-HCs(CdCsCs) HJ 500-2000 6.16450e+04 2.05568 0.0 17.7974665392 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +10 O-HCs(CtHH) HJ 500-2000 3.89816e+02 3.3844 0.0 15.9482552581 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +11 O-HCs(CtCsH) HJ 500-2000 1.35928e+05 2.59024 0.0 16.468833652 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +12 O-HCs(CtCsCs) HJ 500-2000 1.78246e+05 2.81287 0.0 16.6331022945 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +13 O-Cs(HHH)Cs(HHH) HJ 500-2000 3.38250e+04 2.90685 0.0 24.37500 0 0 0 0 3 CB0-QB3 (1DHR) +14 O-Cs(HHH)Cs(CsHH) HJ 500-2000 5.52923e+05 2.23663 0.0 23.2700525813 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +15 O-Cs(HHH)Cs(CsCsH) HJ 500-2000 7.91931e+03 2.85451 0.0 22.9407026769 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +16 O-Cs(HHH)Cs(CsCsCs) HJ 500-2000 5.31083e+03 3.32233 0.0 21.1912045889 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +17 O-Cs(HHH)Cds(H) HJ 500-2000 5.84382e+09 0.40855 0.0 30.3592256214 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +18 O-Cs(HHH)Cds(Cs) HJ 500-2000 2.01997e+11 0.59721 0.0 31.5375239006 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +19 O-Cs(HHH)Cs(CdHH) HJ 500-2000 2.71178e-01 4.39592 0.0 14.8450525813 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +20 O-Cs(HHH)Cs(CdCsH) HJ 500-2000 3.98648e+01 3.10695 0.0 14.9908699809 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +21 O-Cs(HHH)Cs(CdCsCs) HJ 500-2000 7.27488E+00 3.93967 0.0 18.64806 0 0 0 0 3 CB0-QB3 (1DHR) +22 O-Cs(HHH)Cs(CtHH) HJ 500-2000 7.46326e+01 3.47951 0.0 16.8647227533 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +23 O-Cs(HHH)Cs(CtCsH) HJ 500-2000 2.08417e+03 2.71832 0.0 18.1928776291 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +24 O-Cs(HHH)Cs(CtCsCs) HJ 500-2000 3.59997e+03 3.2324 0.0 18.0013145315 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +26 O-Cs(CsHH)Cs(HHH) HJ 500-2000 8.85514e+03 2.87556 0.0 22.3007648184 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +27 O-Cs(CsCsH)Cs(HHH) HJ 500-2000 4.31229e+00 3.87313 0.0 22.7173996176 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +28 O-Cs(CsCsCs)Cs(HHH) HJ 500-2000 1.02268e+00 4.01774 0.0 21.6108986616 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +29 O-Cds(H)Cs(HHH) HJ 500-2000 2.02830e+01 3.09138 0.0 24.8334130019 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +30 O-Cds(Cs)Cs(HHH) HJ 500-2000 1.25685e+01 3.66046 0.0 26.2117590822 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +31 O-Cs(CdHH)Cs(HHH) HJ 500-2000 1.31885e+02 3.52145 0.0 21.8757887189 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +32 O-Cs(CdCsH)Cs(HHH) HJ 500-2000 4.59721e-02 4.358 0.0 20.8632409178 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +33 O-Cs(CdCsCs)Cs(HHH) HJ 500-2000 6.46694e-04 4.90628 0.0 24.58078 0 0 0 0 3 CB0-QB3 (1DHR) +35 O-Cs(CtCsH)Cs(HHH) HJ 500-2000 7.31898e-01 4.2888 0.0 22.1527007648 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +37 O-HCs(HHH) CsJ-HHH 500-2000 1.12231e+01 3.62912 0.0 39.2014818356 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +38 O-HCs(CsHH) CsJ-HHH 500-2000 3.93494e+01 4.19271 0.0 40.7447418738 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +39 O-HCs(CsCsH) CsJ-HHH 500-2000 1.79865e+03 3.18285 0.0 40.2406787763 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +40 O-HCs(CsCsCs) CsJ-HHH 500-2000 7.47648e+05 2.3481 0.0 41.1118546845 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +41 O-HCds(H) CsJ-HHH 500-2000 3.25038e+03 3.24041 0.0 49.8534894837 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +42 O-HCds(Cs) CsJ-HHH 500-2000 3.51813e+06 1.59641 0.0 48.0893881453 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +43 O-HCs(CdHH) CsJ-HHH 500-2000 5.37217e-02 3.93783 0.0 32.0064531549 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +44 O-HCs(CdCsH) CsJ-HHH 500-2000 1.29521e-08 5.86437 0.0 38.1608508604 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +45 O-HCs(CdCsCs) CsJ-HHH 500-2000 3.49022e-09 6.15234 0.0 38.6266730402 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +46 O-HCs(CtHH) CsJ-HHH 500-2000 4.01198e+02 3.12619 0.0 33.2664913958 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +47 O-HCs(CtCsH) CsJ-HHH 500-2000 2.11514e+03 3.15487 0.0 33.8102294455 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +48 O-HCs(CtCsCs) CsJ-HHH 500-2000 7.60579e+04 1.88123 0.0 33.2447418738 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +51 O-HOs(H) HJ 500-2000 1.28437e+08 1.83697 0.0 4.77337476099 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +52 O-Cs(HHH)Os(H) HJ 500-2000 8.01017e+06 1.98323 0.0 6.7823374761 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +53 O-HOs(Cs) HJ 500-2000 6.59061e+07 1.81476 0.0 4.54108508604 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +54 O-Cs(HHH)Os(Cs) HJ 500-2000 7.02751e+10 0.29359 0.0 6.33989005736 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +55 O-HOs(H) CsJ-HHH 500-2000 4.45599e+04 2.58699 0.0 9.86622848948 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +56 O-HOs(Cs) CsJ-HHH 500-2000 2.65267e+04 2.4453 0.0 9.77179732314 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +57 O-Cs(HHH)Os(H) CsJ-HHH 500-2000 2.09895e+04 2.47358 0.0 13.64735 0 0 0 0 3 CB0-QB3 (1DHR) +58 O-Cs(HHH)Os(Cs) CsJ-HHH 500-2000 1.29960e+07 1.07449 0.0 12.83219 0 0 0 0 3 CB0-QB3 (1DHR) +59 O-Os(H)Os(H) HJ 500-2000 3.73772e+06 2.13626 0.0 8.8850621414 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +60 O-HOs(Os) HJ 500-2000 7.17266e+08 1.4407 0.0 4.33812141491 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +61 O-Os(Cs)Os(H) HJ 500-2000 2.95051e+06 2.54316 0.0 8.72631453155 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +62 O-Cs(HHH)Os(Os) HJ 500-2000 9.56529e+07 2.045 0.0 7.70274856597 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +64 O-Os(H)Os(Cs) HJ 500-2000 1.24090e+06 2.35959 0.0 8.92478489484 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +67 O-Os(Cs)Os(Cs) HJ 500-2000 7.95424e+06 2.71236 0.0 9.11699330784 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +69 O-Os(H)Os(H) CsJ-HHH 500-2000 1.11949e+03 3.06029 0.0 13.876123327 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +70 O-HOs(Os) CsJ-HHH 500-2000 1.79427e+04 2.60187 0.0 8.41087476099 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +71 O-Os(H)Os(Cs) CsJ-HHH 500-2000 1.52659e+05 2.22409 0.0 14.0442399618 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +72 O-Cs(HHH)Os(Os) CsJ-HHH 500-2000 1.01433e+05 2.72306 0.0 13.7891013384 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +73 O-Os(Cs)Os(H) CsJ-HHH 500-2000 2.60161e+04 2.61392 0.0 15.0157743786 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +75 O-Os(Cs)Os(Cs) CsJ-HHH 500-2000 9.84025e+04 2.87073 0.0 13.9465583174 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +77 O-HH CsJ-HHH 500-2000 7.08537e-03 5.12614 0.0 44.8893403442 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +78 O-HH CsJ-CsHH 500-2000 4.52921e-01 3.53834 0.0 44.5143403442 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +79 O-HH CsJ-CsCsH 500-2000 2.40815e-05 5.13525 0.0 43.9651051625 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +80 O-HH CsJ-CsCsCs 500-2000 6.87045e-06 5.03769 0.0 41.7182122371 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +81 O-HH CdsJ-H 500-2000 1.47515e-02 4.11084 0.0 37.8809751434 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +82 O-HH CdsJ-Cs 500-2000 1.41330e-02 4.04095 0.0 37.0712237094 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +83 O-HH CsJ-CdHH 500-2000 3.37211e-04 4.79715 0.0 54.0635755258 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +84 O-HH CsJ-CdCsH 500-2000 1.06961e-04 4.07435 0.0 51.1252390057 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +85 O-HH CsJ-CdCsCs 500-2000 5.39936e-06 4.75792 0.0 54.0086042065 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +86 O-HH CsJ-CtHH 500-2000 9.00586e-04 4.62782 0.0 52.5439770554 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +87 O-HH CsJ-CtCsH 500-2000 2.66769e-04 4.5494 0.0 50.9634321224 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +88 O-HH CsJ-CtCsCs 500-2000 9.15707e-07 5.48115 0.0 50.1266730402 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +89 O-Cs(HHH)H CsJ-HHH 500-2000 2.02386e-06 5.80487 0.0 41.8042543021 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +90 O-Cs(HHH)H CsJ-CsHH 500-2000 8.43164e-05 4.81746 0.0 42.4259082218 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +91 O-Cs(HHH)H CsJ-CsCsH 500-2000 2.62031e-09 6.05127 0.0 41.1163957935 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +92 O-Cs(HHH)H CsJ-CsCsCs 500-2000 4.95558e-11 6.18012 0.0 39.6261950287 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +93 O-Cs(HHH)H CdsJ-H 500-2000 1.66055e-02 3.78744 0.0 32.9423996176 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +94 O-Cs(HHH)H CdsJ-Cs 500-2000 3.41995e-03 3.88799 0.0 33.7851338432 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +95 O-Cs(HHH)H CsJ-CdHH 500-2000 1.76802e-08 6.23988 0.0 48.9366634799 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +96 O-Cs(HHH)H CsJ-CdCsH 500-2000 1.44203e-07 4.39147 0.0 47.0848470363 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +97 O-Cs(HHH)H CsJ-CdCsCs 500-2000 2.78109E-13 7.37017 0.0 50.09202 0 0 0 0 3 CB0-QB3 (1DHR) +98 O-Cs(HHH)H CsJ-CtHH 500-2000 1.01409e-07 5.81184 0.0 48.4514818356 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +99 O-Cs(HHH)H CsJ-CtCsH 500-2000 1.75102e-08 5.1553 0.0 47.0893881453 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +100 O-Cs(HHH)H CsJ-CtCsCs 500-2000 3.82635e-11 6.50124 0.0 47.3836042065 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +102 O-Cs(CsHH)H CsJ-HHH 500-2000 3.01263e-06 5.88794 0.0 43.2038718929 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +103 O-Cs(CsCsH)H CsJ-HHH 500-2000 1.23057e-06 5.62998 0.0 44.4378585086 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +104 O-Cs(CsCsCs)H CsJ-HHH 500-2000 3.02826e-06 5.07693 0.0 45.5946462715 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +105 O-Cds(H)H CsJ-HHH 500-2000 1.49946e-07 5.60717 0.0 44.40583174 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +106 O-Cds(Cs)H CsJ-HHH 500-2000 4.83798e-09 5.97622 0.0 43.9536328872 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +107 O-Cs(CdHH)H CsJ-HHH 500-2000 3.17010e-05 4.92691 0.0 41.6393403442 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +108 O-Cs(CdCsH)H CsJ-HHH 500-2000 2.30403e-08 5.77538 0.0 43.2946940727 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +109 O-Cs(CdCsCs)H CsJ-HHH 500-2000 1.76943e-10 6.31699 0.0 44.73542 0 0 0 0 3 CB0-QB3 (1DHR) +111 O-Cs(CtCsH)H CsJ-HHH 500-2000 1.04813e-07 5.68858 0.0 42.2366156788 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +113 O-HCs(HHH) CsJ-HHH 500-2000 1.12231e+01 3.62912 0.0 39.2014818356 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +114 O-HCs(HHH) CsJ-CsHH 500-2000 1.76374e+01 3.76118 0.0 38.9976099426 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +115 O-HCs(HHH) CsJ-CsCsH 500-2000 2.08552e-03 4.62276 0.0 36.6959847036 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +116 O-HCs(HHH) CsJ-CsCsCs 500-2000 2.35600e-03 4.14669 0.0 35.5628585086 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +117 O-HCs(HHH) CdsJ-H 500-2000 1.24935e+00 4.10349 0.0 33.1943116635 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +118 O-HCs(HHH) CdsJ-Cs 500-2000 1.54741e+02 2.57143 0.0 32.2648183556 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +119 O-HCs(HHH) CsJ-CdHH 500-2000 1.19654e-02 4.27768 0.0 45.4777724665 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +120 O-HCs(HHH) CsJ-CdCsH 500-2000 8.84018e-11 5.87274 0.0 48.0372848948 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +121 O-HCs(HHH) CsJ-CdCsCs 500-2000 1.68446e-15 8.08814 0.0 49.0466061185 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +122 O-HCs(HHH) CsJ-CtHH 500-2000 5.10728e+00 3.60317 0.0 44.0709847036 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +123 O-HCs(HHH) CsJ-CtCsH 500-2000 2.28734e-02 4.3476 0.0 42.513623327 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +124 O-HCs(HHH) CsJ-CtCsCs 500-2000 2.15301e-03 3.78307 0.0 40.9471797323 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +127 O-HH OsJ-H 500-2000 1.45214e+04 2.91678 0.0 72.6137667304 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +128 O-Cs(HHH)H OsJ-H 500-2000 1.10699e+01 3.50482 0.0 66.0387189293 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +129 O-HH OsJ-Cs 500-2000 5.61118e+02 3.18249 0.0 77.5712237094 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +130 O-Cs(HHH)H OsJ-Cs 500-2000 1.05378e+00 3.66741 0.0 71.5518642447 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +131 O-HCs(HHH) OsJ-H 500-2000 2.77605e+04 2.90036 0.0 51.4342734226 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +132 O-HCs(HHH) OsJ-Cs 500-2000 1.24445e+03 3.04659 0.0 57.0105162524 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +133 O-Cs(HHH)Cs(HHH) OsJ-H 500-2000 2.32644e+07 1.47906 0.0 52.34154 0 0 0 0 3 CB0-QB3 (1DHR) +134 O-Cs(HHH)Cs(HHH) OsJ-Cs 500-2000 1.17221e+05 1.93220 0.0 57.37285 0 0 0 0 3 CB0-QB3 (1DHR) +135 O-Os(H)H OsJ-H 500-2000 2.78991e-03 4.75128 0.0 60.7490439771 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +136 O-HH OsJ-Os 500-2000 2.67498e-02 4.5091 0.0 87.36161567886 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +137 O-Os(Cs)H OsJ-H 500-2000 7.81287e-04 5.15922 0.0 59.9825525813 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +138 O-Cs(HHH)H OsJ-Os 500-2000 1.54686e-05 5.55622 0.0 82.0155353728 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +140 O-Os(H)H OsJ-Cs 500-2000 2.47435e-05 5.26357 0.0 65.8518164436 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +143 O-Os(Cs)H OsJ-Cs 500-2000 2.92558e-06 5.89053 0.0 65.4297323136 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +145 O-Os(H)Cs(HHH) OsJ-H 500-2000 3.76691e-01 4.46709 0.0 48.051625239 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +146 O-HCs(HHH) OsJ-Os 500-2000 3.68718e-03 4.90384 0.0 65.6429254302 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +147 O-Os(H)Cs(HHH) OsJ-Cs 500-2000 1.37223e+00 3.91986 0.0 53.2829827916 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +148 O-Cs(HHH)Cs(HHH) OsJ-Os 500-2000 1.31108E+01 3.71859 0.0 67.95053 0 0 0 0 3 CB0-QB3 (1DHR) +149 O-Os(Cs)Cs(HHH) OsJ-H 500-2000 2.15526e+04 2.45745 0.0 48.2989961759 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 +151 O-Os(Cs)Cs(HHH) OsJ-Cs 500-2000 3.60160e-03 5.31614 0.0 16.0093212237 0 0 0 0 3 CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12 + diff --git a/output/RMG_database/kinetics_groups/Substitution_O/reactionAdjList.txt b/output/RMG_database/kinetics_groups/Substitution_O/reactionAdjList.txt new file mode 100644 index 0000000000..7c1eb327eb --- /dev/null +++ b/output/RMG_database/kinetics_groups/Substitution_O/reactionAdjList.txt @@ -0,0 +1,22 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Yury Suleymanov 23 jan 2012 // +// // +////////////////////////////////////////////////////// + + +// f24 Substitution on O + +O-RR_or_RRrad + YJ -> YJ + O-RR_or_RRrad + +thermo_consistence + +Actions 1 +(1) BREAK_BOND {*1,S,*2} +(2) FORM_BOND {*1,S,*3} +(3) GAIN_RADICAL {*2,1} +(4) LOSE_RADICAL {*3,1} + + diff --git a/output/RMG_database/kinetics_groups/Substitution_O/tree.txt b/output/RMG_database/kinetics_groups/Substitution_O/tree.txt new file mode 100644 index 0000000000..7ceffbf072 --- /dev/null +++ b/output/RMG_database/kinetics_groups/Substitution_O/tree.txt @@ -0,0 +1,376 @@ +// +// Tree developed by Yury Suleymanov Jan 20th 2012 +// +// Molecule tree departs from the idea that the rates are dependent of both +// groups neighboring the sulfur atom +// +// Radical tree is exactly the same as for H abOtraction reactions +// + +L1: O-RR_or_RRrad + L2: O-RR + L3: O-HH + L3: O-CH + L4: O-CsH + L5: O-Cs(NonDe)H + L6: O-Cs(HHH)H + L6: O-Cs(CsHH)H + L6: O-Cs(CsCsH)H + L6: O-Cs(CsCsCs)H + L5: O-Cs(OneDe)H + L6: O-Cs(CdHH)H + L6: O-Cs(CdCsH)H + L6: O-Cs(CdCsCs)H + L6: O-Cs(CtHH)H + L6: O-Cs(CtCsH)H + L6: O-Cs(CtCsCs)H + L5: O-Cs(TwoDe)H + L5: O-Cs(ThreeDe)H + L4: O-CdH + L5: O-Cds(H)H + L5: O-Cds(Cs)H + L4: O-CtH + L4: O-CbH + L4: O-COH + L4: O-C=OH + L3: O-HC + L4: O-HCs + L5: O-HCs(NonDe) + L6: O-HCs(HHH) + L6: O-HCs(CsHH) + L6: O-HCs(CsCsH) + L6: O-HCs(CsCsCs) + L5: O-HCs(OneDe) + L6: O-HCs(CdHH) + L6: O-HCs(CdCsH) + L6: O-HCs(CdCsCs) + L6: O-HCs(CtHH) + L6: O-HCs(CtCsH) + L6: O-HCs(CtCsCs) + L5: O-HCs(TwoDe) + L5: O-HCs(ThreeDe) + L4: O-HCd + L5: O-HCds(H) + L5: O-HCds(Cs) + L4: O-HCt + L4: O-HCb + L4: O-HCO + L4: O-HC=O + L3: O-CC + L4: O-CsCs + L5:O-Cs(NonDe)Cs(NonDe) + L6: O-Cs(HHH)Cs(HHH) + L6: O-Cs(HHH)Cs(CsHH) + L6: O-Cs(CsHH)Cs(HHH) + L6: O-Cs(HHH)Cs(CsCsH) + L6: O-Cs(CsCsH)Cs(HHH) + L6: O-Cs(HHH)Cs(CsCsCs) + L6: O-Cs(CsCsCs)Cs(HHH) + L6: O-Cs(CsHH)Cs(CsHH) + L6: O-Cs(CsHH)Cs(CsCsH) + L6: O-Cs(CsCsH)Cs(CsHH) + L6: O-Cs(CsHH)Cs(CsCsCs) + L6: O-Cs(CsCsCs)Cs(CsHH) + L6: O-Cs(CsCsH)Cs(CsCsH) + L6: O-Cs(CsCsH)Cs(CsCsCs) + L6: O-Cs(CsCsCs)Cs(CsCsH) + L6: O-Cs(CsCsCs)Cs(CsCsCs) + L5: O-Cs(NonDe)Cs(De) + L6: O-Cs(NonDe)Cs(OneDe) + L7: O-Cs(HHH)Cs(CdHH) + L7: O-Cs(HHH)Cs(CdCsH) + L7: O-Cs(HHH)Cs(CdCsCs) + L7: O-Cs(HHH)Cs(CtHH) + L7: O-Cs(HHH)Cs(CtCsH) + L7: O-Cs(HHH)Cs(CtCsCs) + L6: O-Cs(NonDe)Cs(TwoDe) + L6: O-Cs(NonDe)Cs(ThreeDe) + L5: O-Cs(De)Cs(NonDe) + L6: O-Cs(OneDe)Cs(NonDe) + L7: O-Cs(CdHH)Cs(HHH) + L7: O-Cs(CdCsH)Cs(HHH) + L7: O-Cs(CdCsCs)Cs(HHH) + L7: O-Cs(CtHH)Cs(HHH) + L7: O-Cs(CtCsH)Cs(HHH) + L7: O-Cs(CtCsCs)Cs(HHH) + L6: O-Cs(TwoDe)Cs(NonDe) + L6: O-Cs(ThreeDe)Cs(NonDe) + L4: O-CsCd + L5: O-Cs(HHH)Cds(H) + L5: O-Cs(CsHH)Cds(H) + L5: O-Cs(CsCsH)Cds(H) + L5: O-Cs(CsCsCs)Cds(H) + L5: O-Cs(HHH)Cds(Cs) + L5: O-Cs(CsHH)Cds(Cs) + L5: O-Cs(CsCsH)Cds(Cs) + L5: O-Cs(CsCsCs)Cds(Cs) + L4: O-CdCs + L5: O-Cds(H)Cs(HHH) + L5: O-Cds(H)Cs(CsHH) + L5: O-Cds(H)Cs(CsCsH) + L5: O-Cds(H)Cs(CsCsCs) + L5: O-Cds(Cs)Cs(HHH) + L5: O-Cds(Cs)Cs(CsHH) + L5: O-Cds(Cs)Cs(CsCsH) + L5: O-Cds(Cs)Cs(CsCsCs) + L4: O-CsCt + L5: O-Cs(HHH)Ct + L5: O-Cs(CsHH)Ct + L5: O-Cs(CsCsH)Ct + L5: O-Cs(CsCsCs)Ct + L4: O-CtCs + L5: O-CtCs(HHH) + L5: O-CtCs(CsHH) + L5: O-CtCs(CsCsH) + L5: O-CtCs(CsCsCs) + L4: O-CsCb + L5: O-Cs(HHH)Cb + L5: O-Cs(CsHH)Cb + L5: O-Cs(CsCsH)Cb + L5: O-Cs(CsCsCs)Cb + L4: O-CbCs + L5: O-CbCs(HHH) + L5: O-CbCs(CsHH) + L5: O-CbCs(CsCsH) + L5: O-CbCs(CsCsCs) + L4: O-CsCO + L4: O-COCs + L4: O-CsC=O + L4: O-C=OCs + L4: O-CdCd + L4: O-CdCt + L4: O-CtCd + L4: O-CdCb + L4: O-CbCd + L4: O-CdCO + L4: O-COCd + L4: O-CdC=O + L4: O-C=OCd + L4: O-CtCt + L4: O-CtCb + L4: O-CbCt + L4: O-CtCO + L4: O-COCt + L4: O-CtC=O + L4: O-C=OCt + L4: O-CbCb + L4: O-CbCO + L4: O-COCb + L4: O-CbC=O + L4: O-C=OCb + L4: O-COCO + L4: O-COC=O + L4: O-C=OCO + L4: O-C=OC=O + L3: O-CS + L4: O-COss + L5: O-Cs(HHH)Os(H) + L5: O-Cs(CsHH)Os(H) + L5: O-Cs(CsCsH)Os(H) + L5: O-Cs(CsCsCs)Os(H) + L5: O-Cs(HHH)Os(Cs) + L5: O-Cs(CsHH)Os(Cs) + L5: O-Cs(CsCsH)Os(Cs) + L5: O-Cs(CsCsCs)Os(Cs) + L5: O-Cs(HHH)Os(Os) + L5: O-Cs(CsHH)Os(Os) + L5: O-Cs(CsCsH)Os(Os) + L5: O-Cs(CsCsCs)Os(Os) + L4: O-CdOs + L5: O-Cds(H)Os(H) + L5: O-Cds(H)Os(Cs) + L5: O-Cds(H)Os(Os) + L5: O-Cds(Cs)Os(H) + L5: O-Cds(Cs)Os(Cs) + L5: O-Cds(Cs)Os(Os) + L4: O-CtOs + L4: O-CbOs + L4: O-COOs + L4: O-C=OOs + L3: O-SC + L4: O-OsCs + L5: O-Os(H)Cs(HHH) + L5: O-Os(H)Cs(CsHH) + L5: O-Os(H)Cs(CsCsH) + L5: O-Os(H)Cs(CsCsCs) + L5: O-Os(Cs)Cs(HHH) + L5: O-Os(Cs)Cs(CsHH) + L5: O-Os(Cs)Cs(CsCsH) + L5: O-Os(Cs)Cs(CsCsCs) + L5: O-Os(Os)Cs(HHH) + L5: O-Os(Os)Cs(CsHH) + L5: O-Os(Os)Cs(CsCsH) + L5: O-Os(Os)Cs(CsCsCs) + L4: O-OsCd + L5: O-Os(H)Cds(H) + L5: O-Os(Cs)Cds(H) + L5: O-Os(Os)Cds(H) + L5: O-Os(H)Cds(Cs) + L5: O-Os(Cs)Cds(Cs) + L5: O-Os(Os)Cds(Cs) + L4: O-OsCt + L4: O-OsCb + L4: O-OsCO + L4: O-OsC=O + L3: O-OsH + L4: O-Os(H)H + L4: O-Os(Cs)H + L4: O-Os(Os)H + L3: O-HOs + L4: O-HOs(H) + L4: O-HOs(Cs) + L4: O-HOs(Os) + L3: O-OsOs + L4: O-Os(H)Os(H) + L4: O-Os(Cs)Os(H) + L4: O-Os(H)Os(Cs) + L4: O-Os(Os)Os(H) + L4: O-Os(H)Os(Os) + L4: O-Os(Cs)Os(Cs) + L4: O-Os(Cs)Os(Os) + L4: O-Os(Os)Os(Cs) + L4: O-Os(Os)Os(Os) + L2: O-RRrad + +// Radical tree, see also H abOtraction reactions + +L1: YJ + L2: Y_2centeradjbirad + L3: O2b + L3: C2b + L2: Y_1centerbirad + L2: HJ + L2: CJ + L3: CsJ + L4: CsJ-HHH + L4: CsJ-CsHH + L4: CsJ-CsCsH + L4: CsJ-CsCsCs + L4: CsJ-OsHH + L4: CsJ-OsCsH + L4: CsJ-OsCsCs + L4: CsJ-OsOsH + L4: CsJ-OsOsCs + L4: CsJ-OsOsOs + L4: CsJ-OsHH + L4: CsJ-OsCsH + L4: CsJ-OsCsCs + L4: CsJ-OsOsH + L4: CsJ-OsOsCs + L4: CsJ-OsOsOs + L4: CsJ-OneDe + L5: CsJ-OneDeHH + L6: CsJ-CdHH + L6: CsJ-CtHH + L6: CsJ-CbHH + L6: CsJ-COHH + L6: CsJ-C=OHH + L5: CsJ-OneDeCsH + L6: CsJ-CdCsH + L6: CsJ-CtCsH + L6: CsJ-CbCsH + L6: CsJ-COCsH + L6: CsJ-C=OCsH + L5: CsJ-OneDeOsH + L5: CsJ-OneDeOsH + L5: CsJ-OneDeCsCs + L6: CsJ-CdCsCs + L6: CsJ-CtCsCs + L6: CsJ-CbCsCs + L6: CsJ-COCsCs + L6: CsJ-C=OCsCs + L5: CsJ-OneDeOsCs + L5: CsJ-OneDeOsCs + L5: CsJ-OneDeOsOs + L5: CsJ-OneDeOOss + L5: CsJ-OneDeOsOs + L4: CsJ-TwoDe + L5: CsJ-TwoDeH + L6: CsJ-CdCdH + L6: CsJ-CdCtH + L6: CsJ-CdCbH + L6: CsJ-CdCOH + L6: CsJ-CdC=OH + L6: CsJ-CtCtH + L6: CsJ-CtCbH + L6: CsJ-CtCOH + L6: CsJ-CtC=OH + L6: CsJ-CbCbH + L6: CsJ-CbCOH + L6: CsJ-CbC=OH + L6: CsJ-COCOH + L6: CsJ-COC=OH + L6: CsJ-C=OC=OH + L5: CsJ-TwoDeCs + L6: CsJ-CdCdCs + L6: CsJ-CdCtCs + L6: CsJ-CdCbCs + L6: CsJ-CdCOCs + L6: CsJ-CdC=OCs + L6: CsJ-CtCtCs + L6: CsJ-CtCbCs + L6: CsJ-CtCOCs + L6: CsJ-CtC=OCs + L6: CsJ-CbCbCs + L6: CsJ-CbCOCs + L6: CsJ-CbC=OCs + L6: CsJ-COCOCs + L6: CsJ-COC=OCs + L6: CsJ-C=OC=OCs + L5: CsJ-TwoDeOs + L5: CsJ-TwoDeOs + L4: CsJ-ThreeDe + L3: CdsJ + L4: CdsJ-H + L4: CdsJ-Cs + L4: CdsJ-Cd + L4: CdsJ-Ct + L4: CdsJ-Cb + L4: CdsJ-CO + L4: CdsJ-C=O + L4: CdsJ-Os + L4: CdsJ-Os + L3: CtJ + L3: CbJ + L3: C=OJ + L4: C=OJ-H + L4: C=OJ-Cs + L4: C=OJ-Cd + L4: C=OJ-Ct + L4: C=OJ-Cb + L4: C=OJ-CO + L4: C=OJ-C=O + L4: C=OJ-Os + L4: C=OJ-Os + +// +// Up to here +// + + L2: OJ + L3: OsJ + L4: OsJ-H + L4: OsJ-Cs + L4: OsJ-Os + L4: OsJ-OneDe + L5: OsJ-Cd + L5: OsJ-Ct + L5: OsJ-Cb + L5: OsJ-CO + L5: OsJ-C=O + + + + + + + + + + + + + + + + diff --git a/output/RMG_database/kinetics_groups/families.txt b/output/RMG_database/kinetics_groups/families.txt index 22e15e5206..a0dc3eb490 100755 --- a/output/RMG_database/kinetics_groups/families.txt +++ b/output/RMG_database/kinetics_groups/families.txt @@ -15,26 +15,39 @@ //////////////////////////////////////////////////////////////////////////////// // No. on/off Forward reaction -1 on Cyclic_Ether_Formation -2 on intra_OH_migration -3 on H_Abstraction -4 on R_Addition_MultipleBond -5 on R_Recombination -6 on Disproportionation -7 on 1,2_Insertion -8 on 1,3_Insertion_CO2 -9 on 1,3_Insertion_ROR -10 on 1+2_Cycloaddition -11 on 2+2_cycloaddition_Cd -12 on 2+2_cycloaddition_CO -13 on 2+2_cycloaddition_CCO -14 on Diels_alder_addition -15 on intra_H_migration -16 on HO2_Elimination_from_PeroxyRadical -17 on Birad_recombination -18 on Oa_R_Recombination -19 on R_Addition_COm -20 on Intra_R_Add_Exocyclic -21 on Intra_R_Add_Endocyclic -22 on 1,2-Birad_to_alkene -23 off Intra_Disproportionation +1 on Cyclic_Ether_Formation +2 on intra_OH_migration +3 on H_Abstraction +4 on R_Addition_MultipleBond +5 on R_Recombination +6 on Disproportionation +7 on 1,2_Insertion +8 on 1,3_Insertion_CO2 +9 on 1,3_Insertion_ROR +10 on 1+2_Cycloaddition +11 on 2+2_cycloaddition_Cd +12 on 2+2_cycloaddition_CO +13 on 2+2_cycloaddition_CCO +14 on Diels_alder_addition +15 on intra_H_migration +16 on HO2_Elimination_from_PeroxyRadical +17 on Birad_recombination +18 on Oa_R_Recombination +19 on R_Addition_COm +20 on Intra_R_Add_Exocyclic +21 on Intra_R_Add_Endocyclic +22 on 1,2-Birad_to_alkene +23 on Intra_Disproportionation +24 on Substitution_O +25 on 1,2_shiftS +26 on intra_substitutionCS_cyclization +27 on intra_substitutionCS_isomerization +28 on intra_substitutionS_cyclization +29 on intra_substitutionS_isomerization +30 on SubstitutionS +31 on R_Addition_CSm +32 on 1,3_Insertion_RSR +33 on Intra_Diels_alder +34 on 1,4_Cyclic_birad_scission +35 on 1,4_Linear_birad_scission +36 on ketoenol diff --git a/output/RMG_database/kinetics_groups/intra_H_migration/comments.rst b/output/RMG_database/kinetics_groups/intra_H_migration/comments.rst index 34e7f071ed..051ce64fe7 100644 --- a/output/RMG_database/kinetics_groups/intra_H_migration/comments.rst +++ b/output/RMG_database/kinetics_groups/intra_H_migration/comments.rst @@ -1,1527 +1,1599 @@ -------- -General -------- - - ------- -614 ------- - - ------- -615 ------- -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked by Paul Green. - ------- -616 ------- -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked by Paul Green. - ------- -617 ------- -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green - ------- -618 ------- -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green. - ------- -619 ------- -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green. - ------- -620 ------- -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green. - ------- -621 ------- -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. - -NEEDS TO BE CHECKED - ------- -622 ------- -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green - ------- -623 ------- -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked by Paul Green - ------- -624 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -625 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -626 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -627 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -628 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -629 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -630 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -631 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -632 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -633 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -634 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -635 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - ------- -636 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -637 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -638 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -639 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -640 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -641 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -642 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -643 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -644 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -645 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -646 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -647 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -648 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -649 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -650 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -651 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -652 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -653 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -654 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -655 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -656 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -657 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -658 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -659 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -660 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -661 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -662 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -663 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -664 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -665 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -666 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -667 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -668 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -669 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -670 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -671 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -672 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -673 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -674 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -675 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -676 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -677 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -678 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -679 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -680 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -681 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -682 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -683 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -684 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -685 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -686 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -687 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -688 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -689 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -691 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -692 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -693 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -694 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -695 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -696 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -697 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -698 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -699 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -700 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -701 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -702 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -703 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -704 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -705 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -706 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -707 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -708 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -709 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -710 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -711 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -712 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -713 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -714 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -715 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -716 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -717 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -718 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -719 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -720 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -721 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -722 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -723 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -724 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -725 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -726 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -727 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -728 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -729 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -730 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -731 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -732 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -733 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -734 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -735 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -736 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -737 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -738 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -739 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -740 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -741 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -742 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -743 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -744 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -745 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -746 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -747 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -748 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -749 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -750 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -751 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -752 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -753 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -754 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -755 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -756 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -757 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -758 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -759 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -760 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -761 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -762 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -763 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -764 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -765 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -766 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -767 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -768 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -769 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -770 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -771 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -772 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -773 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -774 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -775 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -776 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -777 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -778 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -779 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -780 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -781 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -782 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -783 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -784 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -785 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -786 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -787 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -788 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -789 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -790 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -791 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -792 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -793 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -794 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -795 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -796 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -797 ------- -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - ------- -798 ------- -Sumathy CBS-Q calculations - ------- -799 ------- -Sumathy CBS-Q calculations - ------- -800 ------- -Sumathy CBS-Q calculations - ------- -801 ------- -Sumathy CBS-Q calculations - ------- -802 ------- -Sumathy CBS-Q calculations - ------- -803 ------- -Sumathy CBS-Q calculations - ------- -804 ------- -Sumathy CBS-Q calculations - ------- -805 ------- -Sumathy CBS-Q calculations - ------- -806 ------- -Sumathy CBS-Q calculations - ------- -807 ------- - - ------- -808 ------- - - ------- -809 ------- - - ------- -810 ------- - - ------- -811 ------- - - ------- -812 ------- - - ------- -813 ------- -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. - ------- -814 ------- -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. - ------- -815 ------- -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. - ------- -816 ------- -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. - ------- -817 ------- -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. - ------- -818 ------- -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. - ------- -819 ------- -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. - ------- -820 ------- -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. - ------- -821 ------- -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. - ------- -822 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation in reaction type 19, QOOH = cyclic ether + OH - ------- -823 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation in reaction type 19, QOOH = cyclic ether + OH - ------- -824 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation in reaction type 19, QOOH = cyclic ether + OH - ------- -825 ------- -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation in reaction type 19, QOOH = cyclic ether + OH - ------- -826 ------- - - ------- -827 ------- -CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -828 ------- -CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -829 ------- -CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -830 ------- -CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -831 ------- -CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -832 ------- -CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -833 ------- -CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -834 ------- -CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -835 ------- -Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -836 ------- -Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -837 ------- -Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -838 ------- -Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -839 ------- -Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -840 ------- -Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -841 ------- -Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -842 ------- -Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -843 ------- -Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -844 ------- -Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. - -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -845 ------- -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -846 ------- -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -847 ------- -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -848 ------- -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -849 ------- -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -850 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -851 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -852 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -855 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -856 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -858 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -863 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -864 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -865 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -866 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -867 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -868 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -869 ------- -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. - ------- -870 ------- -Sandeep's CBS-QB3 calculations. - ------- -871 ------- -Sandeep's CBS-QB3 calculations. - ------- -872 ------- -Sandeep's CBS-QB3 calculations. - ------- -873 ------- -Sandeep's CBS-QB3 calculations. - ------- -874 ------- -Sandeep's CBS-QB3 calculations. - ------- -875 ------- -Sandeep's CBS-QB3 calculations. - ------- -876 ------- -MHS CBS-QB3 calculations for CH3-CH2-CH=CH-O* == CH3-C*H-CH=CH-OH. -Product is the cis configuration because TS is also cis. -Note--this only affects the tunneling correction (b/c in products). -Only methyl rotor was considered for TS. - ------- -877 ------- -MRH CBS-QB3 calculations with 1-d hindered rotor corrections for CH2=CH-CH2-OO => CH=CH-CH2-OOH - -Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of -interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => C2H2+CH2O+OH. The high-p -limit kinetics were necessary to estimate a k(T,P) for this PES. - -Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) -TS: 0 hindered rotors were considered (MRH did not think 1-d separable rotor approximation was valid - for cyclic TS) -Product: 3 hindered rotors were considered (the HO, HOO, and HOOCH2 torsions) - -All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, -in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: -k(T) = 2.468e+06 * (T/1K)^1.554 * exp(-26.636 kcal/mol / RT) cm3/mol/s. -The number appearing in the database has been divided by two to account for the reaction path degeneracy. - ------- -8441 ------- -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -8451 ------- -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -8461 ------- -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -8471 ------- -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -8481 ------- -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - ------- -8491 ------- -The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." -The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." - -On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. -Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. - + +--- +615 +--- +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked by Paul Green. + + +--- +616 +--- +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked by Paul Green. + + +--- +617 +--- +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked By Paul Green + + +--- +618 +--- +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked By Paul Green. + + +--- +619 +--- +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked By Paul Green. + + +--- +620 +--- +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked By Paul Green. + + +--- +621 +--- +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. + +NEEDS TO BE CHECKED + + +--- +622 +--- +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked By Paul Green + + +--- +623 +--- +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked by Paul Green + + +--- +624 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +625 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +626 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +627 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +628 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +629 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +630 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +631 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +632 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +633 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +634 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +635 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + + +--- +636 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +637 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +638 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +639 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +640 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +641 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +642 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +643 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +644 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +645 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +646 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +647 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +648 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +649 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +650 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +651 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- 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(hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +661 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +662 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +663 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +664 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +665 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +666 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +667 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +668 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +669 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +670 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +671 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +672 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +673 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +674 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +675 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +676 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +677 +--- +Sumathy 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potential barrier calculations at B3LYP/6-31G(d')) + +--- +686 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +687 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +688 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +689 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +690 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +691 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +692 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +693 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at 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B3LYP/6-31G(d')) + +--- +769 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +770 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +771 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +772 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +773 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +774 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +775 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +776 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +777 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +778 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +779 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +780 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +781 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +782 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +783 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +784 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +785 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +786 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +787 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +788 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +789 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +790 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +791 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +792 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +793 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +794 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +795 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +796 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +797 +--- +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +--- +798 +--- +Sumathy CBS-Q calculations + +--- +799 +--- +Sumathy CBS-Q calculations + +--- +800 +--- +Sumathy CBS-Q calculations + +--- +801 +--- +Sumathy CBS-Q calculations + +--- +802 +--- +Sumathy CBS-Q calculations + +--- +803 +--- +Sumathy CBS-Q calculations + +--- +804 +--- +Sumathy CBS-Q calculations + +--- +805 +--- +Sumathy CBS-Q calculations + +--- +806 +--- +Sumathy CBS-Q calculations + +--- +807 +--- + + +--- +808 +--- + + +--- +809 +--- + + +--- +810 +--- + + +--- +811 +--- + + +--- +812 +--- + + +--- +813 +--- +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +--- +814 +--- +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +--- +815 +--- +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +--- +816 +--- +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +--- +817 +--- +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +--- +818 +--- +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +--- +819 +--- +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +--- +820 +--- +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +--- +821 +--- +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +--- +822 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation in reaction type 19, QOOH = cyclic ether + OH + + +--- +823 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation in reaction type 19, QOOH = cyclic ether + OH + + +--- +824 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation in reaction type 19, QOOH = cyclic ether + OH + + +--- +825 +--- +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation in reaction type 19, QOOH = cyclic ether + OH + + +--- +826 +--- + + +--- +827 +--- +CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +828 +--- +CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +829 +--- +CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +830 +--- +CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +831 +--- +CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +832 +--- +CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +833 +--- +CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +834 +--- +CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +835 +--- +Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +836 +--- +Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +837 +--- +Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +838 +--- +Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +839 +--- +Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +840 +--- +Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +841 +--- +Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +842 +--- +Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +843 +--- +Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +844 +--- +Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level. + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +845 +--- + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + + +--- +846 +--- + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + + +--- +847 +--- + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + + +--- +848 +--- + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + + +--- +849 +--- + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + + +--- +8441 +--- + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +8451 +--- + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +8461 +--- + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +8471 +--- + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +8481 +--- + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + +--- +8491 +--- + +The rate was added by Sandeep Sharma on Feb 01 2006 (713a0f98f91) with message "I have added the rate rules given to me by Sumathy which are present in Pitz.xls file in the Acads directory of my laptop." +The node was commented out of the tree, disabling the rate, by Sandeep Sharma on Feb 13 2006 (2e7b38d367c9) with the message "Removed nodes Cs_H_out_H/(CCCOOH) and the others from under node Cs_H_out_H/NonDeC as it is not a subnode anyway." + +On 6 April 2010, Josh Allen, Mike Harper and Richard West spent quite a while trying to put these nodes in the right place in the tree and to make the definitions valid and consistent. +Unfortunately it was not clear what they were intended to mean because many of the definitions overlap. We gave up, and they remain commented out. + + +--- +850 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +851 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +852 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +853 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +854 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +855 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +856 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +857 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +858 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +859 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +860 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +861 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +862 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +863 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +864 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +865 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +866 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +867 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +868 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +869 +--- +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +--- +870 +--- +Sandeep's CBS-QB3 calculations. + +--- +871 +--- +Sandeep's CBS-QB3 calculations. + +--- +872 +--- +Sandeep's CBS-QB3 calculations. + +--- +873 +--- +Sandeep's CBS-QB3 calculations. + +--- +874 +--- +Sandeep's CBS-QB3 calculations. + +--- +875 +--- +Sandeep's CBS-QB3 calculations. + +--- +876 +--- +MHS CBS-QB3 calculations for CH3-CH2-CH=CH-O* == CH3-C*H-CH=CH-OH. +Product is the cis configuration because TS is also cis. +Note--this only affects the tunneling correction (b/c in products). +Only methyl rotor was considered for TS. + +--- +877 +--- +MRH CBS-QB3 calculations with 1-d hindered rotor corrections for CH2=CH-CH2-OO => CH=CH-CH2-OOH + +Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of +interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => C2H2+CH2O+OH. The high-p +limit kinetics were necessary to estimate a k(T,P) for this PES. + +Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) +TS: 0 hindered rotors were considered (MRH did not think 1-d separable rotor approximation was valid + for cyclic TS) +Product: 3 hindered rotors were considered (the HO, HOO, and HOOCH2 torsions) + +All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, +in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 2.468e+06 * (T/1K)^1.554 * exp(-26.636 kcal/mol / RT) cm3/mol/s. +The number appearing in the database has been divided by two to account for the reaction path degeneracy. \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/intra_H_migration/dictionary.txt b/output/RMG_database/kinetics_groups/intra_H_migration/dictionary.txt index d873fb7ee6..2c1492802b 100755 --- a/output/RMG_database/kinetics_groups/intra_H_migration/dictionary.txt +++ b/output/RMG_database/kinetics_groups/intra_H_migration/dictionary.txt @@ -1,1530 +1,2025 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// intra_H_migration dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//out-molecular hydrogen migration (S.R.1/22/03) +//Y(.)RH---->HY---R(.) +//f25_intramolecular_HA +//get rid of Cbf in some nodes +//C.D.W. 04/17/03: added C_rad_out_Cs2_cy3, Cs_H_out_Cs2_cy3, etc. +//for cases where the radical center or XH has "outside" ring attached to it, +//for e.g. cy3(.)CH3 --> cy3H-CH2(.) +//C.D.W. 04/20/03 : added R3H_SS_12cy3, etc. for cases where there is "inside" ring, +//for e.g. cyc(CH2CH(.)CH)-CH3 --> cyc(CH3CH2CH)-CH2(.) +//1) Definition of "inside" ring : when at least two of the *1,*2,*4,..atoms +//are members of that ring. +//2) Added also R3H_SS_2Cd (for .C-Cd-CH case) +//3) Use "Others" : Others-[father] to catch the noncyclic cases (discussion with J.S. 04/17/03) +//4) The policy now is to add only nodes for which rate rules are available. +//Thus here I expanded R2H_S, R3H_SS, etc. but not for e.g. R2H_D, R3H_SD, etc. + +RnH +Union {R2Hall, R3Hall, R4Hall, R5Hall, R6Hall, R7Hall} + +R2Hall +Union {R2H} R2H -1 *1 R!H 1 {2,{S,D,B}} -2 *2 R!H 0 {1,{S,D,B}} {3,S} -3 *3 H 0 {2,S} +1 *1 {R!H} 1 {2,{S,D,B}} +2 *2 {R!H} 0 {1,{S,D,B}}, {3,S} +3 *3 H 0 {2,S} R2H_S -1 *1 R!H 1 {2,S} -2 *2 R!H 0 {1,S} {3,S} -3 *3 H 0 {2,S} +1 *1 {R!H} 1 {2,S} +2 *2 {R!H} 0 {1,S}, {3,S} +3 *3 H 0 {2,S} R2H_S_cy3 -1 *1 R!H 1 {2,S} {4,{S,D,B}} -2 *2 R!H 0 {1,S} {3,S} {4,{S,D,B}} -3 *3 H 0 {2,S} -4 R!H 0 {1,{S,D,B}} {2,{S,D,B}} +1 *1 {R!H} 1 {2,S}, {4,{S,D,B}} +2 *2 {R!H} 0 {1,S}, {3,S}, {4,{S,D,B}} +3 *3 H 0 {2,S} +4 {R!H} 0 {1,{S,D,B}}, {2,{S,D,B}} R2H_S_cy4 -1 *1 R!H 1 {2,S} {5,{S,D,B}} -2 *2 R!H 0 {1,S} {3,S} {4,{S,D,B}} -3 *3 H 0 {2,S} -4 R!H 0 {2,{S,D,B}} {5,{S,D,B}} -5 R!H 0 {1,{S,D,B}} {4,{S,D,B}} +1 *1 {R!H} 1 {2,S}, {5,{S,D,B}} +2 *2 {R!H} 0 {1,S}, {3,S}, {4,{S,D,B}} +3 *3 H 0 {2,S} +4 {R!H} 0 {2,{S,D,B}}, {5,{S,D,B}} +5 {R!H} 0 {1,{S,D,B}}, {4,{S,D,B}} R2H_S_cy5 -1 *1 R!H 1 {2,S} {6,{S,D,B}} -2 *2 R!H 0 {1,S} {3,S} {4,{S,D,B}} -3 *3 H 0 {2,S} -4 R!H 0 {2,{S,D,B}} {5,{S,D,B}} -5 R!H 0 {4,{S,D,B}} {6,{S,D,B}} -6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} - -Others-R2H_S +1 *1 {R!H} 1 {2,S}, {6,{S,D,B}} +2 *2 {R!H} 0 {1,S}, {3,S}, {4,{S,D,B}} +3 *3 H 0 {2,S} +4 {R!H} 0 {2,{S,D,B}}, {5,{S,D,B}} +5 {R!H} 0 {4,{S,D,B}}, {6,{S,D,B}} +6 {R!H} 0 {5,{S,D,B}}, {1,{S,D,B}} + +//Others-R2H_S +//AND{R2H_S, NOT OR{R2H_S,R2H_S_cy3,R2H_S_cy4,R2H_S_cy5}} + R2H_D -1 *1 Cd 1 {2,D} -2 *2 Cd 0 {1,D} {3,S} -3 *3 H 0 {2,S} +1 *1 Cd 1 {2,D} +2 *2 Cd 0 {1,D}, {3,S} +3 *3 H 0 {2,S} R2H_B -1 *1 Cb 1 {2,B} -2 *2 Cb 0 {1,B} {3,S} -3 *3 H 0 {2,S} +1 *1 Cb 1 {2,B} +2 *2 Cb 0 {1,B}, {3,S} +3 *3 H 0 {2,S} + +R3Hall +1 *1 {R!H} 1 {2,{S,D,T,B}} {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *2 {R!H} 0 {2,{S,D,T,B}} {4,S} +4 *3 H 0 {3,S} + +R3HJ +1 *1 {R!H} 1 {2,{S,D,T,B}} {2,{S,D,T,B}} +2 *4 {R!H} 1 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *2 {R!H} 0 {2,{S,D,T,B}} {4,S} +4 *3 H 0 {3,S} R3H -Union {R3H_SR, R3H_MS, R3H_BB} +1 *1 {R!H} 1 {2,{S,D,T,B}} {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}} {3,{S,D,T,B}} +3 *2 {R!H} 0 {2,{S,D,T,B}} {4,S} +4 *3 H 0 {3,S} R3H_SR -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,{S,D,T,B}} -3 *2 R!H 0 {2,{S,D,T,B}} {4,S} -4 *3 H 0 {3,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,{S,D,T,B}} +3 *2 {R!H} 0 {2,{S,D,T,B}}, {4,S} +4 *3 H 0 {3,S} R3H_SS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *2 R!H 0 {2,S} {4,S} -4 *3 H 0 {3,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *2 {R!H} 0 {2,S}, {4,S} +4 *3 H 0 {3,S} R3H_SS_12cy3 -1 *1 R!H 1 {2,S} {5,{S,D,B}} -2 *4 R!H 0 {1,S} {3,S} {5,{S,D,B}} -3 *2 R!H 0 {2,S} {4,S} -4 *3 H 0 {3,S} -5 R!H 0 {1,{S,D,B}} {2,{S,D,B}} +1 *1 {R!H} 1 {2,S}, {5,{S,D,B}} +2 *4 {R!H} 0 {1,S}, {3,S}, {5,{S,D,B}} +3 *2 {R!H} 0 {2,S}, {4,S} +4 *3 H 0 {3,S} +5 {R!H} 0 {1,{S,D,B}}, {2,{S,D,B}} R3H_SS_23cy3 -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} {5,{S,D,B}} -3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} -4 *3 H 0 {3,S} -5 R!H 0 {2,{S,D,B}} {3,{S,D,B}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S}, {5,{S,D,B}} +3 *2 {R!H} 0 {2,S}, {4,S}, {5,{S,D,B}} +4 *3 H 0 {3,S} +5 {R!H} 0 {2,{S,D,B}}, {3,{S,D,B}} R3H_SS_12cy4 -1 *1 R!H 1 {2,S} {6,{S,D,B}} -2 *4 R!H 0 {1,S} {3,S} {5,{S,D,B}} -3 *2 R!H 0 {2,S} {4,S} -4 *3 H 0 {3,S} -5 R!H 0 {2,{S,D,B}} {6,{S,D,B}} -6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} +1 *1 {R!H} 1 {2,S}, {6,{S,D,B}} +2 *4 {R!H} 0 {1,S}, {3,S}, {5,{S,D,B}} +3 *2 {R!H} 0 {2,S}, {4,S} +4 *3 H 0 {3,S} +5 {R!H} 0 {2,{S,D,B}}, {6,{S,D,B}} +6 {R!H} 0 {1,{S,D,B}}, {5,{S,D,B}} R3H_SS_23cy4 -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} {6,{S,D,B}} -3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} -4 *3 H 0 {3,S} -5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} -6 R!H 0 {2,{S,D,B}} {5,{S,D,B}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S}, {6,{S,D,B}} +3 *2 {R!H} 0 {2,S}, {4,S}, {5,{S,D,B}} +4 *3 H 0 {3,S} +5 {R!H} 0 {3,{S,D,B}}, {6,{S,D,B}} +6 {R!H} 0 {2,{S,D,B}}, {5,{S,D,B}} R3H_SS_13cy4 -1 *1 R!H 1 {2,S} {5,{S,D,B}} -2 *4 R!H 0 {1,S} {3,S} -3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} -4 *3 H 0 {3,S} -5 R!H 0 {1,{S,D,B}} {3,{S,D,B}} +1 *1 {R!H} 1 {2,S}, {5,{S,D,B}} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *2 {R!H} 0 {2,S}, {4,S}, {5,{S,D,B}} +4 *3 H 0 {3,S} +5 {R!H} 0 {1,{S,D,B}}, {3,{S,D,B}} R3H_SS_12cy5 -1 *1 R!H 1 {2,S} {7,{S,D,B}} -2 *4 R!H 0 {1,S} {3,S} {5,{S,D,B}} -3 *2 R!H 0 {2,S} {4,S} -4 *3 H 0 {3,S} -5 R!H 0 {2,{S,D,B}} {6,{S,D,B}} -6 R!H 0 {5,{S,D,B}} {7,{S,D,B}} -7 R!H 0 {1,{S,D,B}} {6,{S,D,B}} +1 *1 {R!H} 1 {2,S}, {7,{S,D,B}} +2 *4 {R!H} 0 {1,S}, {3,S}, {5,{S,D,B}} +3 *2 {R!H} 0 {2,S}, {4,S} +4 *3 H 0 {3,S} +5 {R!H} 0 {2,{S,D,B}}, {6,{S,D,B}} +6 {R!H} 0 {5,{S,D,B}}, {7,{S,D,B}} +7 {R!H} 0 {1,{S,D,B}}, {6,{S,D,B}} R3H_SS_23cy5 -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} {7,{S,D,B}} -3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} -4 *3 H 0 {3,S} -5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} -6 R!H 0 {5,{S,D,B}} {7,{S,D,B}} -7 R!H 0 {2,{S,D,B}} {6,{S,D,B}} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S}, {7,{S,D,B}} +3 *2 {R!H} 0 {2,S}, {4,S}, {5,{S,D,B}} +4 *3 H 0 {3,S} +5 {R!H} 0 {3,{S,D,B}}, {6,{S,D,B}} +6 {R!H} 0 {5,{S,D,B}}, {7,{S,D,B}} +7 {R!H} 0 {2,{S,D,B}}, {6,{S,D,B}} R3H_SS_13cy5 -1 *1 R!H 1 {2,S} {6,{S,D,B}} -2 *4 R!H 0 {1,S} {3,S} -3 *2 R!H 0 {2,S} {4,S} {5,{S,D,B}} -4 *3 H 0 {3,S} -5 R!H 0 {3,{S,D,B}} {6,{S,D,B}} -6 R!H 0 {1,{S,D,B}} {5,{S,D,B}} +1 *1 {R!H} 1 {2,S}, {6,{S,D,B}} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *2 {R!H} 0 {2,S}, {4,S}, {5,{S,D,B}} +4 *3 H 0 {3,S} +5 {R!H} 0 {3,{S,D,B}}, {6,{S,D,B}} +6 {R!H} 0 {1,{S,D,B}}, {5,{S,D,B}} R3H_SS_2Cd -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,S} -3 *2 R!H 0 {2,S} {4,S} -4 *3 H 0 {3,S} - -R3H_SS_OC -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 *2 Cs 0 {2,S} {4,S} -4 *3 H 0 {3,S} - -Others-R3H_SS +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,S} +3 *2 {R!H} 0 {2,S}, {4,S} +4 *3 H 0 {3,S} + +R3H_SS_S +1 *1 R 1 {2,S} +2 *4 Ss 0 {1,S}, {3,S} +3 *2 R 0 {2,S}, {4,S} +4 *3 H 0 {3,S} + R3H_SD -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *2 Cd 0 {2,D} {4,S} -4 *3 H 0 {3,S} +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 *2 Cd 0 {2,D}, {4,S} +4 *3 H 0 {3,S} R3H_ST -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *2 Ct 0 {2,T} {4,S} -4 *3 H 0 {3,S} +1 *1 {R!H} 1 {2,S} +2 *4 Ct 0 {1,S}, {3,T} +3 *2 Ct 0 {2,T}, {4,S} +4 *3 H 0 {3,S} R3H_SB -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *2 Cb 0 {2,B} {4,S} -4 *3 H 0 {3,S} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *2 Cb 0 {2,B}, {4,S} +4 *3 H 0 {3,S} R3H_MS -1 *1 R!H 1 {2,{D,T,B}} -2 *4 R!H 0 {1,{D,T,B}} {3,S} -3 *2 R!H 0 {2,S} {4,S} -4 *3 H 0 {3,S} +1 *1 {R!H} 1 {2,{D,T,B}} +2 *4 {R!H} 0 {1,{D,T,B}}, {3,S} +3 *2 {R!H} 0 {2,S}, {4,S} +4 *3 H 0 {3,S} R3H_DS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *2 R!H 0 {2,S} {4,S} -4 *3 H 0 {3,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *2 {R!H} 0 {2,S}, {4,S} +4 *3 H 0 {3,S} R3H_TS -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *2 R!H 0 {2,S} {4,S} -4 *3 H 0 {3,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *2 {R!H} 0 {2,S}, {4,S} +4 *3 H 0 {3,S} R3H_BS -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *2 R!H 0 {2,S} {4,S} -4 *3 H 0 {3,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *2 {R!H} 0 {2,S}, {4,S} +4 *3 H 0 {3,S} R3H_BB -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 *2 Cb 0 {2,B} {4,S} -4 *3 H 0 {3,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *2 Cb 0 {2,B}, {4,S} +4 *3 H 0 {3,S} + +R3H_SS_OOCs +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *2 Cs 0 {2,S}, {4,S} +4 *3 H 0 {3,S} + +R4Hall +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *5 {R!H} X {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *2 {R!H} 0 {3,{S,D,T,B}}, {5,S} +5 *3 H 0 {4,S} + +R4HJ_1 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 1 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *5 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *2 {R!H} 0 {3,{S,D,T,B}}, {5,S} +5 *3 H 0 {4,S} + +R4HJ_2 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *5 {R!H} 1 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *2 {R!H} 0 {3,{S,D,T,B}}, {5,S} +5 *3 H 0 {4,S} R4H -Union {R4H_RSR, R4H_SMS, R4H_SBB, R4H_BBS, R4H_BBB} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *5 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *2 {R!H} 0 {3,{S,D,T,B}}, {5,S} +5 *3 H 0 {4,S} R4H_RSR -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 *5 R!H 0 {2,S} {4,{S,D,T,B}} -4 *2 R!H 0 {3,{S,D,T,B}} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,{S,D,T,B}} +4 *2 {R!H} 0 {3,{S,D,T,B}}, {5,S} +5 *3 H 0 {4,S} R4H_RSS -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 R!H 0 {3,S} {5,S} -5 *3 H 0 {4,S} - -R4H_SSS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 R!H 0 {3,S} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *3 H 0 {4,S} + +R4H_SSS_CsSCsCs +1 *1 Cs 1 {2,S} +2 *4 Ss 0 {1,S}, {3,S} +3 *5 Cs 0 {2,S}, {4,S} +4 *2 Cs 0 {3,S}, {5,S} +5 *3 H 0 {4,S} + +R4H_SSS_CsCsSCs +1 *1 Cs 1 {2,S} +2 *4 Cs 0 {1,S}, {3,S} +3 *5 Ss 0 {2,S}, {4,S} +4 *2 Cs 0 {3,S}, {5,S} +5 *3 H 0 {4,S} R4H_SSS_OOCsCs -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 *5 Cs 0 {2,S} {4,S} -4 *2 Cs 0 {3,S} {5,S} -5 *3 H 0 {4,S} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *5 Cs 0 {2,S}, {4,S} +4 *2 Cs 0 {3,S}, {5,S} +5 *3 H 0 {4,S} + +R4H_SSS_OOCsCd +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *5 Cs 0 {2,S}, {4,S} +4 *2 Cd 0 {3,S}, {5,S} +5 *3 H 0 {4,S} R4H_SSS_OO(Cs/Cs)Cs -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 *5 Cs 0 {2,S} {4,S} {6,S} -4 *2 Cs 0 {3,S} {5,S} -5 *3 H 0 {4,S} -6 Cs 0 {3,S} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *5 Cs 0 {2,S}, {4,S}, {6,S} +4 *2 Cs 0 {3,S}, {5,S} +5 *3 H 0 {4,S} +6 Cs 0 {3,S} R4H_SSS_OO(Cs/Cs/Cs)Cs -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 *5 Cs 0 {2,S} {4,S} {6,S} {7,S} -4 *2 Cs 0 {3,S} {5,S} -5 *3 H 0 {4,S} -6 Cs 0 {3,S} -7 Cs 0 {3,S} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *5 Cs 0 {2,S}, {4,S}, {6,S}, {7,S} +4 *2 Cs 0 {3,S}, {5,S} +5 *3 H 0 {4,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +R4H_SSS +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *3 H 0 {4,S} R4H_DSS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 R!H 0 {3,S} {5,S} -5 *3 H 0 {4,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *3 H 0 {4,S} R4H_TSS -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 R!H 0 {3,S} {5,S} -5 *3 H 0 {4,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *3 H 0 {4,S} R4H_BSS -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 R!H 0 {2,S} {4,S} -4 *2 R!H 0 {3,S} {5,S} -5 *3 H 0 {4,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *3 H 0 {4,S} R4H_RSD -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *2 Cd 0 {3,D} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *2 Cd 0 {3,D}, {5,S} +5 *3 H 0 {4,S} R4H_SSD -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *2 Cd 0 {3,D} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *2 Cd 0 {3,D}, {5,S} +5 *3 H 0 {4,S} R4H_DSD -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *2 Cd 0 {3,D} {5,S} -5 *3 H 0 {4,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *2 Cd 0 {3,D}, {5,S} +5 *3 H 0 {4,S} R4H_TSD -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *2 Cd 0 {3,D} {5,S} -5 *3 H 0 {4,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *2 Cd 0 {3,D}, {5,S} +5 *3 H 0 {4,S} R4H_BSD -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 Cd 0 {2,S} {4,D} -4 *2 Cd 0 {3,D} {5,S} -5 *3 H 0 {4,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *5 Cd 0 {2,S}, {4,D} +4 *2 Cd 0 {3,D}, {5,S} +5 *3 H 0 {4,S} R4H_RST -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 *5 Ct 0 {2,S} {4,T} -4 *2 Ct 0 {3,T} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *5 Ct 0 {2,S}, {4,T} +4 *2 Ct 0 {3,T}, {5,S} +5 *3 H 0 {4,S} R4H_SST -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 Ct 0 {2,S} {4,T} -4 *2 Ct 0 {3,T} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *5 Ct 0 {2,S}, {4,T} +4 *2 Ct 0 {3,T}, {5,S} +5 *3 H 0 {4,S} R4H_DST -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Ct 0 {2,S} {4,T} -4 *2 Ct 0 {3,T} {5,S} -5 *3 H 0 {4,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Ct 0 {2,S}, {4,T} +4 *2 Ct 0 {3,T}, {5,S} +5 *3 H 0 {4,S} R4H_TST -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 Ct 0 {2,S} {4,T} -4 *2 Ct 0 {3,T} {5,S} -5 *3 H 0 {4,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *5 Ct 0 {2,S}, {4,T} +4 *2 Ct 0 {3,T}, {5,S} +5 *3 H 0 {4,S} R4H_BST -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 Ct 0 {2,S} {4,T} -4 *2 Ct 0 {3,T} {5,S} -5 *3 H 0 {4,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *5 Ct 0 {2,S}, {4,T} +4 *2 Ct 0 {3,T}, {5,S} +5 *3 H 0 {4,S} R4H_RSB -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 *5 Cb 0 {2,S} {4,B} -4 *2 Cb 0 {3,B} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *5 Cb 0 {2,S}, {4,B} +4 *2 Cb 0 {3,B}, {5,S} +5 *3 H 0 {4,S} R4H_SSB -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 *5 Cb 0 {2,S} {4,B} -4 *2 Cb 0 {3,B} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *5 Cb 0 {2,S}, {4,B} +4 *2 Cb 0 {3,B}, {5,S} +5 *3 H 0 {4,S} R4H_DSB -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *5 Cb 0 {2,S} {4,B} -4 *2 Cb 0 {3,B} {5,S} -5 *3 H 0 {4,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *5 Cb 0 {2,S}, {4,B} +4 *2 Cb 0 {3,B}, {5,S} +5 *3 H 0 {4,S} R4H_TSB -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 *5 Cb 0 {2,S} {4,B} -4 *2 Cb 0 {3,B} {5,S} -5 *3 H 0 {4,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *5 Cb 0 {2,S}, {4,B} +4 *2 Cb 0 {3,B}, {5,S} +5 *3 H 0 {4,S} R4H_BSB -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 *5 Cb 0 {2,S} {4,B} -4 *2 Cb 0 {3,B} {5,S} -5 *3 H 0 {4,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *5 Cb 0 {2,S}, {4,B} +4 *2 Cb 0 {3,B}, {5,S} +5 *3 H 0 {4,S} R4H_SMS -1 *1 R!H 1 {2,S} -2 *4 {Cd,Ct,Cb} 0 {1,S} {3,{D,T,B}} -3 *5 {Cd,Ct,Cb} 0 {2,{D,T,B}} {4,S} -4 *2 R!H 0 {3,S} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,S} +2 *4 {Cd,Ct,Cb} 0 {1,S}, {3,{D,T,B}} +3 *5 {Cd,Ct,Cb} 0 {2,{D,T,B}}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *3 H 0 {4,S} R4H_SDS -1 *1 R!H 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 *5 Cd 0 {2,D} {4,S} -4 *2 R!H 0 {3,S} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 *5 Cd 0 {2,D}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *3 H 0 {4,S} R4H_STS -1 *1 R!H 1 {2,S} -2 *4 Ct 0 {1,S} {3,T} -3 *5 Ct 0 {2,T} {4,S} -4 *2 R!H 0 {3,S} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,S} +2 *4 Ct 0 {1,S}, {3,T} +3 *5 Ct 0 {2,T}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *3 H 0 {4,S} R4H_SBS -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 R!H 0 {3,S} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *5 Cb 0 {2,B}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *3 H 0 {4,S} R4H_SBB -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 *5 Cbf 0 {2,B} {4,B} -4 *2 Cb 0 {3,B} {5,S} -5 *3 H 0 {4,S} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *5 Cbf 0 {2,B}, {4,B} +4 *2 Cb 0 {3,B}, {5,S} +5 *3 H 0 {4,S} R4H_BBS -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 *5 Cb 0 {2,B} {4,S} -4 *2 R!H 0 {3,S} {5,S} -5 *3 H 0 {4,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *5 Cb 0 {2,B}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *3 H 0 {4,S} R4H_BBB -1 *1 Cb 1 {2,B} {15,B} -2 *4 Cbf 0 {1,B} {3,B} {12,B} -3 *5 Cbf 0 {2,B} {4,B} {9,B} -4 *2 Cb 0 {3,B} {5,S} {6,B} -5 *3 H 0 {4,S} -6 {Cb,Cbf} 0 {4,B} {7,B} -7 {Cb,Cbf} 0 {6,B} {8,B} -8 {Cb,Cbf} 0 {7,B} {9,B} -9 Cbf 0 {3,B} {8,B} {10,B} -10 {Cb,Cbf} 0 {9,B} {11,B} -11 {Cb,Cbf} 0 {10,B} {12,B} -12 Cbf 0 {2,B} {11,B} {13,B} -13 {Cb,Cbf} 0 {12,B} {14,B} -14 {Cb,Cbf} 0 {13,B} {15,B} -15 {Cb,Cbf} 0 {1,B} {14,B} +1 *1 Cb 1 {2,B}, {15,B} +2 *4 Cbf 0 {1,B}, {3,B}, {12,B} +3 *5 Cbf 0 {2,B}, {4,B}, {9,B} +4 *2 Cb 0 {3,B}, {5,S}, {6,B} +5 *3 H 0 {4,S} +6 {Cb,Cbf} 0 {4,B}, {7,B} +7 {Cb,Cbf} 0 {6,B}, {8,B} +8 {Cb,Cbf} 0 {7,B}, {9,B} +9 Cbf 0 {3,B}, {8,B}, {10,B} +10 {Cb,Cbf} 0 {9,B}, {11,B} +11 {Cb,Cbf} 0 {10,B}, {12,B} +12 Cbf 0 {2,B}, {11,B}, {13,B} +13 {Cb,Cbf} 0 {12,B}, {14,B} +14 {Cb,Cbf} 0 {13,B}, {15,B} +15 {Cb,Cbf} 0 {14,B}, {1,B} + +R5Hall +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} X {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *5 {R!H} X {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} + +R5HJ_1 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 1 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} + +R5HJ_2 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 1 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} + +R5HJ_3 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *5 {R!H} 1 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} R5H -Union {R5H_RSSR, R5H_RSMS, R5H_SMSR, R5H_BBSR, R5H_RSBB, R5H_SBBS, R5H_SBBB, R5H_BBBS, R5H_BBBB} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *5 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} R5H_RSSR -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,{S,D,T,B}} -5 *2 R!H 0 {4,{S,D,T,B}} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} R5H_SSSR -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,{S,D,T,B}} -5 *2 R!H 0 {4,{S,D,T,B}} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} R5H_SSSS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} + +R5H_SSSS_CsCsCsSCs +1 *1 Cs 1 {2,S} +2 *4 Cs 0 {1,S}, {3,S} +3 *6 Cs 0 {2,S}, {4,S} +4 *5 Ss 0 {3,S}, {5,S} +5 *2 Cs 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_SSSS_OOCCC -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 *5 Cs 0 {3,S} {5,S} -5 *2 Cs 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *6 Cs 0 {2,S}, {4,S} +4 *5 Cs 0 {3,S}, {5,S} +5 *2 Cs 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_SSSS_OO(Cs/Cs)Cs -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {7,S} -4 *5 Cs 0 {3,S} {5,S} -5 *2 Cs 0 {4,S} {6,S} -6 *3 H 0 {5,S} -7 Cs 0 {3,S} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *6 Cs 0 {2,S}, {4,S}, {7,S} +4 *5 Cs 0 {3,S}, {5,S} +5 *2 Cs 0 {4,S}, {6,S} +6 *3 H 0 {5,S} +7 Cs 0 {3,S} R5H_SSSS_OO(Cs/Cs/Cs)Cs -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {7,S} {8,S} -4 *5 Cs 0 {3,S} {5,S} -5 *2 Cs 0 {4,S} {6,S} -6 *3 H 0 {5,S} -7 Cs 0 {3,S} -8 Cs 0 {3,S} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *6 Cs 0 {2,S}, {4,S}, {7,S}, {8,S} +4 *5 Cs 0 {3,S}, {5,S} +5 *2 Cs 0 {4,S}, {6,S} +6 *3 H 0 {5,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} R5H_SSSS_OOCs(Cs/Cs) -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 *5 Cs 0 {3,S} {5,S} {7,S} -5 *2 Cs 0 {4,S} {6,S} -6 *3 H 0 {5,S} -7 Cs 0 {4,S} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *6 Cs 0 {2,S}, {4,S} +4 *5 Cs 0 {3,S}, {5,S}, {7,S} +5 *2 Cs 0 {4,S}, {6,S} +6 *3 H 0 {5,S} +7 Cs 0 {4,S} R5H_SSSS_OOCs(Cs/Cs/Cs) -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 *5 Cs 0 {3,S} {5,S} {7,S} {8,S} -5 *2 Cs 0 {4,S} {6,S} -6 *3 H 0 {5,S} -7 Cs 0 {4,S} -8 Cs 0 {4,S} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *6 Cs 0 {2,S}, {4,S} +4 *5 Cs 0 {3,S}, {5,S}, {7,S}, {8,S} +5 *2 Cs 0 {4,S}, {6,S} +6 *3 H 0 {5,S} +7 Cs 0 {4,S} +8 Cs 0 {4,S} R5H_SSSD -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Cd 0 {3,S} {5,D} -5 *2 Cd 0 {4,D} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Cd 0 {3,S}, {5,D} +5 *2 Cd 0 {4,D}, {6,S} +6 *3 H 0 {5,S} R5H_SSST -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Ct 0 {3,S} {5,T} -5 *2 Ct 0 {4,T} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Ct 0 {3,S}, {5,T} +5 *2 Ct 0 {4,T}, {6,S} +6 *3 H 0 {5,S} R5H_SSSB -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Cb 0 {3,S} {5,B} -5 *2 Cb 0 {4,B} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Cb 0 {3,S}, {5,B} +5 *2 Cb 0 {4,B}, {6,S} +6 *3 H 0 {5,S} R5H_DSSR -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,{S,D,T,B}} -5 *2 R!H 0 {4,{S,D,T,B}} {6,S} -6 *3 H 0 {5,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} R5H_DSSS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_DSSD -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Cd 0 {3,S} {5,D} -5 *2 Cd 0 {4,D} {6,S} -6 *3 H 0 {5,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Cd 0 {3,S}, {5,D} +5 *2 Cd 0 {4,D}, {6,S} +6 *3 H 0 {5,S} R5H_DSST -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Ct 0 {3,S} {5,T} -5 *2 Ct 0 {4,T} {6,S} -6 *3 H 0 {5,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Ct 0 {3,S}, {5,T} +5 *2 Ct 0 {4,T}, {6,S} +6 *3 H 0 {5,S} R5H_DSSB -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Cb 0 {3,S} {5,B} -5 *2 Cb 0 {4,B} {6,S} -6 *3 H 0 {5,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Cb 0 {3,S}, {5,B} +5 *2 Cb 0 {4,B}, {6,S} +6 *3 H 0 {5,S} R5H_TSSR -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,{S,D,T,B}} -5 *2 R!H 0 {4,{S,D,T,B}} {6,S} -6 *3 H 0 {5,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} R5H_TSSS -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_TSSD -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Cd 0 {3,S} {5,D} -5 *2 Cd 0 {4,D} {6,S} -6 *3 H 0 {5,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Cd 0 {3,S}, {5,D} +5 *2 Cd 0 {4,D}, {6,S} +6 *3 H 0 {5,S} R5H_TSST -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Ct 0 {3,S} {5,T} -5 *2 Ct 0 {4,T} {6,S} -6 *3 H 0 {5,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Ct 0 {3,S}, {5,T} +5 *2 Ct 0 {4,T}, {6,S} +6 *3 H 0 {5,S} R5H_TSSB -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Cb 0 {3,S} {5,B} -5 *2 Cb 0 {4,B} {6,S} -6 *3 H 0 {5,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Cb 0 {3,S}, {5,B} +5 *2 Cb 0 {4,B}, {6,S} +6 *3 H 0 {5,S} R5H_BSSR -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,{S,D,T,B}} -5 *2 R!H 0 {4,{S,D,T,B}} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} R5H_BSSS -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_BSSD -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Cd 0 {3,S} {5,D} -5 *2 Cd 0 {4,D} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Cd 0 {3,S}, {5,D} +5 *2 Cd 0 {4,D}, {6,S} +6 *3 H 0 {5,S} R5H_BSST -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Ct 0 {3,S} {5,T} -5 *2 Ct 0 {4,T} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Ct 0 {3,S}, {5,T} +5 *2 Ct 0 {4,T}, {6,S} +6 *3 H 0 {5,S} R5H_BSSB -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 *5 Cb 0 {3,S} {5,B} -5 *2 Cb 0 {4,B} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *5 Cb 0 {3,S}, {5,B} +5 *2 Cb 0 {4,B}, {6,S} +6 *3 H 0 {5,S} R5H_RSMS -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} -4 *5 R!H 0 {3,{D,T,B}} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{D,T,B}} +4 *5 {R!H} 0 {3,{D,T,B}}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_SSMS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} -4 *5 R!H 0 {3,{D,T,B}} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{D,T,B}} +4 *5 {R!H} 0 {3,{D,T,B}}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_DSMS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} -4 *5 R!H 0 {3,{D,T,B}} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{D,T,B}} +4 *5 {R!H} 0 {3,{D,T,B}}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_TSMS -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} -4 *5 R!H 0 {3,{D,T,B}} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{D,T,B}} +4 *5 {R!H} 0 {3,{D,T,B}}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_BSMS -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} -4 *5 R!H 0 {3,{D,T,B}} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{D,T,B}} +4 *5 {R!H} 0 {3,{D,T,B}}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_SMSR -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} -4 *5 R!H 0 {3,S} {5,{S,D,T,B}} -5 *2 R!H 0 {4,{S,D,T,B}} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,{D,T,B}} +3 *6 {R!H} 0 {2,{D,T,B}}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} R5H_SMSS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,{D,T,B}} +3 *6 {R!H} 0 {2,{D,T,B}}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_SMSD -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} -4 *5 Cd 0 {3,S} {5,D} -5 *2 Cd 0 {4,D} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,{D,T,B}} +3 *6 {R!H} 0 {2,{D,T,B}}, {4,S} +4 *5 Cd 0 {3,S}, {5,D} +5 *2 Cd 0 {4,D}, {6,S} +6 *3 H 0 {5,S} R5H_SMST -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} -4 *5 Ct 0 {3,S} {5,T} -5 *2 Ct 0 {4,T} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,{D,T,B}} +3 *6 {R!H} 0 {2,{D,T,B}}, {4,S} +4 *5 Ct 0 {3,S}, {5,T} +5 *2 Ct 0 {4,T}, {6,S} +6 *3 H 0 {5,S} R5H_SMSB -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} -4 *5 Cb 0 {3,S} {5,B} -5 *2 Cb 0 {4,B} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,{D,T,B}} +3 *6 {R!H} 0 {2,{D,T,B}}, {4,S} +4 *5 Cb 0 {3,S}, {5,B} +5 *2 Cb 0 {4,B}, {6,S} +6 *3 H 0 {5,S} R5H_BBSR -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,{S,D,T,B}} -5 *2 R!H 0 {4,{S,D,T,B}} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,{S,D,T,B}} +5 *2 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *3 H 0 {5,S} R5H_BBSS -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 R!H 0 {3,S} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *5 {R!H} 0 {3,S}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_BBSD -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 Cd 0 {3,S} {5,D} -5 *2 Cd 0 {4,D} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *5 Cd 0 {3,S}, {5,D} +5 *2 Cd 0 {4,D}, {6,S} +6 *3 H 0 {5,S} R5H_BBST -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 Ct 0 {3,S} {5,T} -5 *2 Ct 0 {4,T} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *5 Ct 0 {3,S}, {5,T} +5 *2 Ct 0 {4,T}, {6,S} +6 *3 H 0 {5,S} R5H_BBSB -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 *5 Cb 0 {3,S} {5,B} -5 *2 Cb 0 {4,B} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *5 Cb 0 {3,S}, {5,B} +5 *2 Cb 0 {4,B}, {6,S} +6 *3 H 0 {5,S} R5H_RSBB -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 Cb 0 {2,S} {4,B} -4 *5 Cbf 0 {3,B} {5,B} -5 *2 Cb 0 {4,B} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *6 Cb 0 {2,S}, {4,B} +4 *5 Cbf 0 {3,B}, {5,B} +5 *2 Cb 0 {4,B}, {6,S} +6 *3 H 0 {5,S} R5H_SSBB -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 Cb 0 {2,S} {4,B} -4 *5 Cbf 0 {3,B} {5,B} -5 *2 Cb 0 {4,B} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 Cb 0 {2,S}, {4,B} +4 *5 Cbf 0 {3,B}, {5,B} +5 *2 Cb 0 {4,B}, {6,S} +6 *3 H 0 {5,S} R5H_DSBB -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 Cb 0 {2,S} {4,B} -4 *5 Cbf 0 {3,B} {5,B} -5 *2 Cb 0 {4,B} {6,S} -6 *3 H 0 {5,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *6 Cb 0 {2,S}, {4,B} +4 *5 Cbf 0 {3,B}, {5,B} +5 *2 Cb 0 {4,B}, {6,S} +6 *3 H 0 {5,S} R5H_TSBB -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} {3,S} -3 Cb 0 {2,S} {4,B} -4 *5 Cbf 0 {3,B} {5,B} -5 *2 Cb 0 {4,B} {6,S} -6 *3 H 0 {5,S} +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T}, {3,S} +3 *6 Cb 0 {2,S}, {4,B} +4 *5 Cbf 0 {3,B}, {5,B} +5 *2 Cb 0 {4,B}, {6,S} +6 *3 H 0 {5,S} R5H_BSBB -1 *1 Cb 1 {2,B} -2 *4 Cb 0 {1,B} {3,S} -3 Cb 0 {2,S} {4,B} -4 *5 Cbf 0 {3,B} {5,B} -5 *2 Cb 0 {4,B} {6,S} -6 *3 H 0 {5,S} +1 *1 Cb 1 {2,B} +2 *4 Cb 0 {1,B}, {3,S} +3 *6 Cb 0 {2,S}, {4,B} +4 *5 Cbf 0 {3,B}, {5,B} +5 *2 Cb 0 {4,B}, {6,S} +6 *3 H 0 {5,S} R5H_SBBS -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 *5 Cb 0 {3,B} {5,S} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *6 Cbf 0 {2,B}, {4,B} +4 *5 Cb 0 {3,B}, {5,S} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} R5H_SBBB -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} {16,B} -3 Cbf 0 {2,B} {4,B} {13,B} -4 *5 Cbf 0 {3,B} {5,B} {10,B} -5 *2 Cb 0 {4,B} {6,S} {7,B} -6 *3 H 0 {5,S} -7 {Cb,Cbf} 0 {5,B} {8,B} -8 {Cb,Cbf} 0 {7,B} {9,B} -9 {Cb,Cbf} 0 {8,B} {10,B} -10 Cbf 0 {4,B} {9,B} {11,B} -11 {Cb,Cbf} 0 {10,B} {12,B} -12 {Cb,Cbf} 0 {11,B} {13,B} -13 Cbf 0 {3,B} {12,B} {14,B} -14 {Cb,Cbf} 0 {13,B} {15,B} -15 {Cb,Cbf} 0 {14,B} {16,B} -16 {Cb,Cbf} 0 {2,B} {15,B} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B}, {16,B} +3 *6 Cbf 0 {2,B}, {4,B}, {13,B} +4 *5 Cbf 0 {3,B}, {5,B}, {10,B} +5 *2 Cb 0 {4,B}, {6,S}, {7,B} +6 *3 H 0 {5,S} +7 {Cb,Cbf} 0 {5,B}, {8,B} +8 {Cb,Cbf} 0 {7,B}, {9,B} +9 {Cb,Cbf} 0 {8,B}, {10,B} +10 Cbf 0 {4,B}, {9,B}, {11,B} +11 {Cb,Cbf} 0 {10,B}, {12,B} +12 {Cb,Cbf} 0 {11,B}, {13,B} +13 Cbf 0 {3,B}, {12,B}, {14,B} +14 {Cb,Cbf} 0 {13,B}, {15,B} +15 {Cb,Cbf} 0 {14,B}, {16,B} +16 {Cb,Cbf} 0 {15,B}, {2,B} R5H_BBBS -1 *1 Cb 1 {2,B} {16,B} -2 *4 Cbf 0 {1,B} {3,B} {13,B} -3 Cbf 0 {2,B} {4,B} {10,B} -4 *5 Cb 0 {3,B} {5,S} {7,B} -5 *2 R!H 0 {4,S} {6,S} -6 *3 H 0 {5,S} -7 {Cb,Cbf} 0 {4,B} {8,B} -8 {Cb,Cbf} 0 {7,B} {9,B} -9 {Cb,Cbf} 0 {8,B} {10,B} -10 Cbf 0 {3,B} {9,B} {11,B} -11 {Cb,Cbf} 0 {10,B} {12,B} -12 {Cb,Cbf} 0 {11,B} {13,B} -13 Cbf 0 {2,B} {12,B} {14,B} -14 {Cb,Cbf} 0 {13,B} {15,B} -15 {Cb,Cbf} 0 {14,B} {16,B} -16 {Cb,Cbf} 0 {1,B} {15,B} +1 *1 Cb 1 {2,B}, {16,B} +2 *4 Cbf 0 {1,B}, {3,B}, {13,B} +3 *6 Cbf 0 {2,B}, {4,B}, {10,B} +4 *5 Cb 0 {3,B}, {5,S}, {7,B} +5 *2 {R!H} 0 {4,S}, {6,S} +6 *3 H 0 {5,S} +7 {Cb,Cbf} 0 {4,B}, {8,B} +8 {Cb,Cbf} 0 {7,B}, {9,B} +9 {Cb,Cbf} 0 {8,B}, {10,B} +10 Cbf 0 {3,B}, {9,B}, {11,B} +11 {Cb,Cbf} 0 {10,B}, {12,B} +12 {Cb,Cbf} 0 {11,B}, {13,B} +13 Cbf 0 {2,B}, {12,B}, {14,B} +14 {Cb,Cbf} 0 {13,B}, {15,B} +15 {Cb,Cbf} 0 {14,B}, {16,B} +16 {Cb,Cbf} 0 {15,B}, {1,B} R5H_BBBB -1 *1 Cb 1 {2,B} {19,B} -2 *4 Cbf 0 {1,B} {3,B} {16,B} -3 Cbf 0 {2,B} {4,B} {13,B} -4 *5 Cbf 0 {3,B} {5,B} {10,B} -5 *2 Cb 0 {4,B} {6,S} {7,B} -6 *3 H 0 {5,S} -7 {Cb,Cbf} 0 {5,B} {8,B} -8 {Cb,Cbf} 0 {7,B} {9,B} -9 {Cb,Cbf} 0 {8,B} {10,B} -10 Cbf 0 {4,B} {9,B} {11,B} -11 {Cb,Cbf} 0 {10,B} {12,B} -12 {Cb,Cbf} 0 {11,B} {13,B} -13 Cbf 0 {3,B} {12,B} {14,B} -14 {Cb,Cbf} 0 {13,B} {15,B} -15 {Cb,Cbf} 0 {14,B} {16,B} -16 Cbf 0 {2,B} {15,B} {17,B} -17 {Cb,Cbf} 0 {16,B} {18,B} -18 {Cb,Cbf} 0 {17,B} {19,B} -19 {Cb,Cbf} 0 {1,B} {18,B} +1 *1 Cb 1 {2,B}, {19,B} +2 *4 Cbf 0 {1,B}, {3,B}, {16,B} +3 *6 Cbf 0 {2,B}, {4,B}, {13,B} +4 *5 Cbf 0 {3,B}, {5,B}, {10,B} +5 *2 Cb 0 {4,B}, {6,S}, {7,B} +6 *3 H 0 {5,S} +7 {Cb,Cbf} 0 {5,B}, {8,B} +8 {Cb,Cbf} 0 {7,B}, {9,B} +9 {Cb,Cbf} 0 {8,B}, {10,B} +10 Cbf 0 {4,B}, {9,B}, {11,B} +11 {Cb,Cbf} 0 {10,B}, {12,B} +12 {Cb,Cbf} 0 {11,B}, {13,B} +13 Cbf 0 {3,B}, {12,B}, {14,B} +14 {Cb,Cbf} 0 {13,B}, {15,B} +15 {Cb,Cbf} 0 {14,B}, {16,B} +16 Cbf 0 {2,B}, {15,B}, {17,B} +17 {Cb,Cbf} 0 {16,B}, {18,B} +18 {Cb,Cbf} 0 {17,B}, {19,B} +19 {Cb,Cbf} 0 {18,B}, {1,B} + +//Added by AJ for intra_H migrations in long chain alkoxy radicals +R5H_CCCC_O +1 *1 O 1 {2,S} +2 *4 C 0 {1,S}, {3,S} +3 *6 C 0 {2,S}, {4,S} +4 *5 C 0 {3,S}, {5,S} +5 *2 C 0 {4,S}, {6,S} +6 *3 H 0 {5,S} + +R6Hall +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} X {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} X {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *5 {R!H} X {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} + +R6HJ_1 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 1 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} + +R6HJ_2 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 1 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} + +R6HJ_3 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} 1 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} + +R6HJ_4 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *5 {R!H} 1 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H -Union {R6H_RSSSR, R6H_RSSMS, R6H_RSMSR, R6H_SMSSR, R6H_SMSMS, R6H_BBSRS, R6H_BBSSM, R6H_BBSBB, R6H_SBBSR, R6H_RSBBS, R6H_BBBSR, R6H_SBBBS, R6H_RSBBB, R6H_SBBBB, R6H_BBBBS, R6H_BBBBB} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H_RSSSR -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,{S,D,T,B}} -6 *2 R!H 0 {5,{S,D,T,B}} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H_SSSSR -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,{S,D,T,B}} -6 *2 R!H 0 {5,{S,D,T,B}} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H_SSSSS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 R!H 0 {5,S} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,S} +6 *2 {R!H} 0 {5,S}, {7,S} +7 *3 H 0 {6,S} + +R6H_SSSSS_bicyclopentane +1 *1 {R!H} 1 {8,S}, {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S}, {9,S} +4 *7 {R!H} 0 {3,S}, {5,S}, {11,S} +5 *5 {R!H} 0 {4,S}, {6,S} +6 *2 {R!H} 0 {5,S}, {7,S}, {10,S} +7 *3 H 0 {6,S} +8 C 0 {1,S}, {9,S} +9 C 0 {8,S}, {3,S} +10 C 0 {6,S}, {11,D} +11 C 0 {10,D}, {4,S} R6H_SSSSS_OO -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 *5 Cs 0 {4,S} {6,S} -6 *2 Cs 0 {5,S} {7,S} -7 *3 H 0 {6,S} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *6 Cs 0 {2,S}, {4,S} +4 *7 Cs 0 {3,S}, {5,S} +5 *5 Cs 0 {4,S}, {6,S} +6 *2 Cs 0 {5,S}, {7,S} +7 *3 H 0 {6,S} R6H_SSSSD -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,D} -6 *2 R!H 0 {5,D} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,D} +6 *2 {R!H} 0 {5,D}, {7,S} +7 *3 H 0 {6,S} R6H_SSSST -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,T} -6 *2 R!H 0 {5,T} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,T} +6 *2 {R!H} 0 {5,T}, {7,S} +7 *3 H 0 {6,S} R6H_SSSSB -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,B} -6 *2 R!H 0 {5,B} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,B} +6 *2 {R!H} 0 {5,B}, {7,S} +7 *3 H 0 {6,S} R6H_DSSSR -1 *1 R!H 1 {2,D} -2 *4 R!H 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,{S,D,T,B}} -6 *2 R!H 0 {5,{S,D,T,B}} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H_DSSSS -1 *1 R!H 1 {2,D} -2 *4 R!H 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 R!H 0 {5,S} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,S} +6 *2 {R!H} 0 {5,S}, {7,S} +7 *3 H 0 {6,S} R6H_DSSSD -1 *1 R!H 1 {2,D} -2 *4 R!H 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,D} -6 *2 R!H 0 {5,D} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,D} +6 *2 {R!H} 0 {5,D}, {7,S} +7 *3 H 0 {6,S} R6H_DSSST -1 *1 R!H 1 {2,D} -2 *4 R!H 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,T} -6 *2 R!H 0 {5,T} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,T} +6 *2 {R!H} 0 {5,T}, {7,S} +7 *3 H 0 {6,S} R6H_DSSSB -1 *1 R!H 1 {2,D} -2 *4 R!H 0 {1,D} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,B} -6 *2 R!H 0 {5,B} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,B} +6 *2 {R!H} 0 {5,B}, {7,S} +7 *3 H 0 {6,S} R6H_TSSSR -1 *1 R!H 1 {2,T} -2 *4 R!H 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,{S,D,T,B}} -6 *2 R!H 0 {5,{S,D,T,B}} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,T} +2 *4 {R!H} 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H_TSSSS -1 *1 R!H 1 {2,T} -2 *4 R!H 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 R!H 0 {5,S} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,T} +2 *4 {R!H} 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,S} +6 *2 {R!H} 0 {5,S}, {7,S} +7 *3 H 0 {6,S} R6H_TSSSD -1 *1 R!H 1 {2,T} -2 *4 R!H 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,D} -6 *2 R!H 0 {5,D} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,T} +2 *4 {R!H} 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,D} +6 *2 {R!H} 0 {5,D}, {7,S} +7 *3 H 0 {6,S} R6H_TSSST -1 *1 R!H 1 {2,T} -2 *4 R!H 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,T} -6 *2 R!H 0 {5,T} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,T} +2 *4 {R!H} 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,T} +6 *2 {R!H} 0 {5,T}, {7,S} +7 *3 H 0 {6,S} R6H_TSSSB -1 *1 R!H 1 {2,T} -2 *4 R!H 0 {1,T} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,B} -6 *2 R!H 0 {5,B} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,T} +2 *4 {R!H} 0 {1,T}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,B} +6 *2 {R!H} 0 {5,B}, {7,S} +7 *3 H 0 {6,S} R6H_BSSSR -1 *1 R!H 1 {2,B} -2 *4 R!H 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,{S,D,T,B}} -6 *2 R!H 0 {5,{S,D,T,B}} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,B} +2 *4 {R!H} 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H_BSSSS -1 *1 R!H 1 {2,B} -2 *4 R!H 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,S} -6 *2 R!H 0 {5,S} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,B} +2 *4 {R!H} 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,S} +6 *2 {R!H} 0 {5,S}, {7,S} +7 *3 H 0 {6,S} R6H_BSSSD -1 *1 R!H 1 {2,B} -2 *4 R!H 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,D} -6 *2 R!H 0 {5,D} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,B} +2 *4 {R!H} 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,D} +6 *2 {R!H} 0 {5,D}, {7,S} +7 *3 H 0 {6,S} R6H_BSSST -1 *1 R!H 1 {2,B} -2 *4 R!H 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,T} -6 *2 R!H 0 {5,T} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,B} +2 *4 {R!H} 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,T} +6 *2 {R!H} 0 {5,T}, {7,S} +7 *3 H 0 {6,S} R6H_BSSSB -1 *1 R!H 1 {2,B} -2 *4 R!H 0 {1,B} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,B} -6 *2 R!H 0 {5,B} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,B} +2 *4 {R!H} 0 {1,B}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,B} +6 *2 {R!H} 0 {5,B}, {7,S} +7 *3 H 0 {6,S} R6H_RSSMS -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,S} -4 R!H 0 {3,S} {5,{D,T,B}} -5 *5 R!H 0 {4,{D,T,B}} {6,S} -6 *2 R!H 0 {5,S} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,{D,T,B}} +5 *5 {R!H} 0 {4,{D,T,B}}, {6,S} +6 *2 {R!H} 0 {5,S}, {7,S} +7 *3 H 0 {6,S} R6H_RSMSR -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 R!H 0 {2,S} {4,{D,T,B}} -4 R!H 0 {3,{D,T,B}} {5,S} -5 *5 R!H 0 {4,S} {6,{S,D,T,B}} -6 *2 R!H 0 {5,{S,D,T,B}} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{D,T,B}} +4 *7 {R!H} 0 {3,{D,T,B}}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H_SMSSR -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,{S,D,T,B}} -6 *2 R!H 0 {5,{S,D,T,B}} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,{D,T,B}} +3 *6 {R!H} 0 {2,{D,T,B}}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H_SMSMS -1 *1 R!H 1 {2,S} -2 *4 R!H 0 {1,S} {3,{D,T,B}} -3 R!H 0 {2,{D,T,B}} {4,S} -4 R!H 0 {3,S} {5,{D,T,B}} -5 *5 R!H 0 {4,{D,T,B}} {6,S} -6 *2 R!H 0 {5,S} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,{D,T,B}} +3 *6 {R!H} 0 {2,{D,T,B}}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,{D,T,B}} +5 *5 {R!H} 0 {4,{D,T,B}}, {6,S} +6 *2 {R!H} 0 {5,S}, {7,S} +7 *3 H 0 {6,S} R6H_BBSRS -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,{S,D,T,B}} -5 *5 R!H 0 {4,{S,D,T,B}} {6,S} -6 *2 R!H 0 {5,S} {7,S} -7 *3 H 0 {6,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,{S,D,T,B}} +5 *5 {R!H} 0 {4,{S,D,T,B}}, {6,S} +6 *2 {R!H} 0 {5,S}, {7,S} +7 *3 H 0 {6,S} R6H_BBSSM -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 R!H 0 {3,S} {5,S} -5 *5 R!H 0 {4,S} {6,{D,T,B}} -6 *2 R!H 0 {5,{D,T,B}} {7,S} -7 *3 H 0 {6,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,{D,T,B}} +6 *2 {R!H} 0 {5,{D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H_BBSBB -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cb 0 {2,B} {4,S} -4 Cb 0 {3,S} {5,B} -5 *5 Cbf 0 {4,B} {6,B} -6 *2 Cb 0 {5,B} {7,S} -7 *3 H 0 {6,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cb 0 {2,B}, {4,S} +4 *7 Cb 0 {3,S}, {5,B} +5 *5 Cbf 0 {4,B}, {6,B} +6 *2 Cb 0 {5,B}, {7,S} +7 *3 H 0 {6,S} R6H_SBBSR -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} -5 *5 R!H 0 {4,S} {6,{S,D,T,B}} -6 *2 R!H 0 {5,{S,D,T,B}} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *6 Cbf 0 {2,B}, {4,B} +4 *7 Cb 0 {3,B}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H_RSBBS -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 R!H 0 {5,S} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *6 Cb 0 {2,S}, {4,B} +4 *7 Cbf 0 {3,B}, {5,B} +5 *5 Cb 0 {4,B}, {6,S} +6 *2 {R!H} 0 {5,S}, {7,S} +7 *3 H 0 {6,S} R6H_BBBSR -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cb 0 {3,B} {5,S} -5 *5 R!H 0 {4,S} {6,{S,D,T,B}} -6 *2 R!H 0 {5,{S,D,T,B}} {7,S} -7 *3 H 0 {6,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cbf 0 {2,B}, {4,B} +4 *7 Cb 0 {3,B}, {5,S} +5 *5 {R!H} 0 {4,S}, {6,{S,D,T,B}} +6 *2 {R!H} 0 {5,{S,D,T,B}}, {7,S} +7 *3 H 0 {6,S} R6H_SBBBS -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 R!H 0 {5,S} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *6 Cbf 0 {2,B}, {4,B} +4 *7 Cbf 0 {3,B}, {5,B} +5 *5 Cb 0 {4,B}, {6,S} +6 *2 {R!H} 0 {5,S}, {7,S} +7 *3 H 0 {6,S} R6H_RSBBB -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,S} -3 Cb 0 {2,S} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cbf 0 {4,B} {6,B} -6 *2 Cb 0 {5,B} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,S} +3 *6 Cb 0 {2,S}, {4,B} +4 *7 Cbf 0 {3,B}, {5,B} +5 *5 Cbf 0 {4,B}, {6,B} +6 *2 Cb 0 {5,B}, {7,S} +7 *3 H 0 {6,S} R6H_SBBBB -1 *1 R!H 1 {2,S} -2 *4 Cb 0 {1,S} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cbf 0 {4,B} {6,B} -6 *2 Cb 0 {5,B} {7,S} -7 *3 H 0 {6,S} +1 *1 {R!H} 1 {2,S} +2 *4 Cb 0 {1,S}, {3,B} +3 *6 Cbf 0 {2,B}, {4,B} +4 *7 Cbf 0 {3,B}, {5,B} +5 *5 Cbf 0 {4,B}, {6,B} +6 *2 Cb 0 {5,B}, {7,S} +7 *3 H 0 {6,S} R6H_BBBBS -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cb 0 {4,B} {6,S} -6 *2 R!H 0 {5,S} {7,S} -7 *3 H 0 {6,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cbf 0 {2,B}, {4,B} +4 *7 Cbf 0 {3,B}, {5,B} +5 *5 Cb 0 {4,B}, {6,S} +6 *2 {R!H} 0 {5,S}, {7,S} +7 *3 H 0 {6,S} R6H_BBBBB -1 *1 Cb 1 {2,B} -2 *4 Cbf 0 {1,B} {3,B} -3 Cbf 0 {2,B} {4,B} -4 Cbf 0 {3,B} {5,B} -5 *5 Cbf 0 {4,B} {6,B} -6 *2 Cb 0 {5,B} {7,S} -7 *3 H 0 {6,S} +1 *1 Cb 1 {2,B} +2 *4 Cbf 0 {1,B}, {3,B} +3 *6 Cbf 0 {2,B}, {4,B} +4 *7 Cbf 0 {3,B}, {5,B} +5 *5 Cbf 0 {4,B}, {6,B} +6 *2 Cb 0 {5,B}, {7,S} +7 *3 H 0 {6,S} + +R6H_SSSSS_OO(Cs/Cs)Cs +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *6 Cs 0 {2,S}, {4,S} {8,S} +4 *7 Cs 0 {3,S}, {5,S} +5 *5 Cs 0 {4,S}, {6,S} +6 *2 Cs 0 {5,S}, {7,S} +7 *3 H 0 {6,S} +8 Cs 0 {3,S} + +R6H_SSSSS_OOCCC(Cs/Cs) +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *6 Cs 0 {2,S}, {4,S} +4 *7 Cs 0 {3,S}, {5,S} +5 *5 Cs 0 {4,S}, {6,S} +6 *2 Cs 0 {5,S}, {7,S} {8,S} +7 *3 H 0 {6,S} +8 Cs 0 {6,S} + +R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs) +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *6 Cs 0 {2,S}, {4,S} {8,S} +4 *7 Cs 0 {3,S}, {5,S} +5 *5 Cs 0 {4,S}, {6,S} +6 *2 Cs 0 {5,S}, {7,S} {9,S} +7 *3 H 0 {6,S} +8 Cs 0 {3,S} +9 Cs 0 {6,S} + +R7Hall +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} X {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} X {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} X {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *8 {R!H} X {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *5 {R!H} X {5,{S,D,T,B}}, {7,{S,D,T,B}} +7 *2 {R!H} 0 {6,{S,D,T,B}}, {8,S} +8 *3 H 0 {7,S} + +R7HJ_1 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 1 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *8 {R!H} 0 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *5 {R!H} 0 {5,{S,D,T,B}}, {7,{S,D,T,B}} +7 *2 {R!H} 0 {6,{S,D,T,B}}, {8,S} +8 *3 H 0 {7,S} + +R7HJ_2 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 1 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *8 {R!H} 0 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *5 {R!H} 0 {5,{S,D,T,B}}, {7,{S,D,T,B}} +7 *2 {R!H} 0 {6,{S,D,T,B}}, {8,S} +8 *3 H 0 {7,S} + +R7HJ_3 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} 1 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *8 {R!H} 0 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *5 {R!H} 0 {5,{S,D,T,B}}, {7,{S,D,T,B}} +7 *2 {R!H} 0 {6,{S,D,T,B}}, {8,S} +8 *3 H 0 {7,S} + +R7HJ_4 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *8 {R!H} 1 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *5 {R!H} 0 {5,{S,D,T,B}}, {7,{S,D,T,B}} +7 *2 {R!H} 0 {6,{S,D,T,B}}, {8,S} +8 *3 H 0 {7,S} + +R7HJ_5 +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *8 {R!H} 0 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *5 {R!H} 1 {5,{S,D,T,B}}, {7,{S,D,T,B}} +7 *2 {R!H} 0 {6,{S,D,T,B}}, {8,S} +8 *3 H 0 {7,S} R7H -1 *1 R!H 1 {2,{S,D,T,B}} -2 *4 R!H 0 {1,{S,D,T,B}} {3,{S,D,T,B}} -3 R!H 0 {2,{S,D,T,B}} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} -6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} -7 *2 R!H 0 {6,{S,D,T,B}} {8,S} -8 *3 H 0 {7,S} +1 *1 {R!H} 1 {2,{S,D,T,B}} +2 *4 {R!H} 0 {1,{S,D,T,B}}, {3,{S,D,T,B}} +3 *6 {R!H} 0 {2,{S,D,T,B}}, {4,{S,D,T,B}} +4 *7 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *8 {R!H} 0 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *5 {R!H} 0 {5,{S,D,T,B}}, {7,{S,D,T,B}} +7 *2 {R!H} 0 {6,{S,D,T,B}}, {8,S} +8 *3 H 0 {7,S} R7H_OOCs4 -1 *1 Os 1 {2,S} -2 *4 Os 0 {1,S} {3,S} -3 R!H 0 {2,S} {4,{S,D,T,B}} -4 R!H 0 {3,{S,D,T,B}} {5,{S,D,T,B}} -5 R!H 0 {4,{S,D,T,B}} {6,{S,D,T,B}} -6 *5 R!H 0 {5,{S,D,T,B}} {7,{S,D,T,B}} -7 *2 R!H 0 {6,{S,D,T,B}} {8,S} -8 *3 H 0 {7,S} - -O_rad_out -1 *1 O 1 - -Cd_rad_out_double -1 *1 Cd 1 {2,D} -2 Cd 0 {1,D} - -Cd_rad_out_single -1 *1 Cd 1 {2,S} -2 R 0 {1,S} - -Cd_rad_out_singleH -1 *1 Cd 1 {2,S} -2 H 0 {1,S} - -Cd_rad_out_singleNd -1 *1 Cd 1 {2,S} -2 {Cs,O} 0 {1,S} - -Cd_rad_out_singleDe -1 *1 Cd 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} - -Ct_rad_out -1 *1 Ct 1 {2,T} -2 *4 Ct 0 {1,T} +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{S,D,T,B}} +4 *7 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *8 {R!H} 0 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *5 {R!H} 0 {5,{S,D,T,B}}, {7,{S,D,T,B}} +7 *2 {R!H} 0 {6,{S,D,T,B}}, {8,S} +8 *3 H 0 {7,S} + +R7H_OOCCCC(Cs/Cs) +1 *1 Os 1 {2,S} +2 *4 Os 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,{S,D,T,B}} +4 *7 {R!H} 0 {3,{S,D,T,B}}, {5,{S,D,T,B}} +5 *8 {R!H} 0 {4,{S,D,T,B}}, {6,{S,D,T,B}} +6 *5 {R!H} 0 {5,{S,D,T,B}}, {7,{S,D,T,B}} +7 *2 {R!H} 0 {6,{S,D,T,B}}, {8,S}, {9,S} +8 *3 H 0 {7,S} +9 Cs 0 {7,S} -Cb_rad_out -1 *1 Cb 1 {2,B} -2 *4 {Cb,Cbf} 0 {1,B} - -CO_rad_out -1 *1 C 1 {2,D} -2 O 0 {1,D} +Y_rad_out +1 *1 {R!H} 1 C_rad_out_single -1 *1 C 1 {2,S} {3,S} -2 R 0 {1,S} -3 R 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 R 0 {1,S} +3 R 0 {1,S} C_rad_out_2H -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 H 0 {1,S} C_rad_out_1H -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 {R!H} 0 {1,S} C_rad_out_H/NonDeC -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} C_rad_out_H/NonDeO -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 O 0 {1,S} + +C_rad_out_H/NonDeS +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 S 0 {1,S} C_rad_out_H/OneDe -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} C_rad_out_noH -1 *1 C 1 {2,S} {3,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {R!H} 0 {1,S} +3 {R!H} 0 {1,S} C_rad_out_NonDe -1 *1 C 1 {2,S} {3,S} -2 {Cs,O} 0 {1,S} -3 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cs,O,S} 0 {1,S} +3 {Cs,O,S} 0 {1,S} C_rad_out_Cs2 -1 *1 C 1 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} C_rad_out_Cs2_cy3 -1 *1 C 1 {2,S} {3,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {1,S} {2,S} +1 *1 C 1 {2,S}, {3,S} +2 Cs 0 {1,S}, {3,S} +3 Cs 0 {1,S}, {2,S} C_rad_out_Cs2_cy4 -1 *1 C 1 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} -3 Cs 0 {1,S} {4,S} -4 {Cs,Cd} 0 {2,S} {3,S} +1 *1 C 1 {2,S}, {3,S} +2 Cs 0 {1,S}, {4,S} +3 Cs 0 {1,S}, {4,S} +4 {Cs,Cd} 0 {2,S}, {3,S} C_rad_out_Cs2_cy5 -1 *1 C 1 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} -3 Cs 0 {1,S} {5,S} -4 {Cs,Cd,Cb,Ct} 0 {2,S} {5,{S,D,T,B}} -5 {Cs,Cd,Cb,Ct} 0 {3,S} {4,{S,D,T,B}} +1 *1 C 1 {2,S}, {3,S} +2 Cs 0 {1,S}, {4,S} +3 Cs 0 {1,S}, {5,S} +4 {Cs,Cd,Cb,Ct} 0 {2,S}, {5,{S,D,T,B}} +5 {Cs,Cd,Cb,Ct} 0 {3,S}, {4,{S,D,T,B}} + +//Others-C_rad_out_Cs2 +//AND{C_rad_out_Cs2, NOT OR{C_rad_out_Cs2_cy3, C_rad_out_Cs2_cy4, C_rad_out_Cs2_cy5 }} -Others-C_rad_out_Cs2 C_rad_out_NDMustO -1 *1 C 1 {2,S} {3,S} -2 O 0 {1,S} -3 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 O 0 {1,S} +3 {Cs,O,S} 0 {1,S} C_rad_out_OneDe -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,O,S} 0 {1,S} C_rad_out_OneDe/Cs -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} C_rad_out_OneDe/O -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} + +C_rad_out_OneDe/S +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 S 0 {1,S} C_rad_out_TwoDe -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} -CO_H_out -1 *2 CO 0 {2,S} -2 *3 H 0 {1,S} +Cd_rad_out_double +1 *1 Cd 1 {2,D} +2 Cd 0 {1,D} -O_H_out -1 *2 O 0 {2,S} -2 *3 H 0 {1,S} +Cd_rad_out_single +1 *1 Cd 1 {2,S} +2 R 0 {1,S} -Ct_H_out -1 *2 Ct 0 {2,S} -2 *3 H 0 {1,S} +Cd_rad_out_singleH +1 *1 Cd 1 {2,S} +2 H 0 {1,S} -Cb_H_out -1 *2 Cb 0 {2,S} -2 *3 H 0 {1,S} +Cd_rad_out_singleNd +1 *1 Cd 1 {2,S} +2 {Cs,O,S} 0 {1,S} -Cd_H_out_double -1 *2 Cd 0 {2,S} {3,D} -2 *3 H 0 {1,S} -3 {Cd,O} 0 {1,D} +Cd_rad_out_singleDe +1 *1 Cd 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} -Cd_H_out_doubleC -1 *2 Cd 0 {2,S} {3,D} -2 *3 H 0 {1,S} -3 Cd 0 {1,D} +Ct_rad_out +1 *1 Ct 1 {2,T} +2 *4 Ct 0 {1,T} -Cd_H_out_doubleO -1 *2 Cd 0 {2,S} {3,D} -2 *3 H 0 {1,S} -3 O 0 {1,D} +O_rad_out +1 *1 O 1 -Cd_H_out_single -1 *2 Cd 0 {2,S} {3,S} -2 *3 H 0 {1,S} -3 R 0 {1,S} +Cb_rad_out +1 *1 Cb 1 {2,B} +2 *4 {Cb,Cbf} 0 {1,B} -Cd_H_out_singleH -1 *2 Cd 0 {2,S} {3,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} +CO_rad_out +1 *1 C 1 {2,D} +2 O 0 {1,D} -Cd_H_out_singleNd -1 *2 Cd 0 {2,S} {3,S} -2 *3 H 0 {1,S} -3 {Cs,O} 0 {1,S} +C=S_rad_out +1 *1 Cd 1 {2,D} +2 Sd 0 {1,D} -Cd_H_out_singleDe -1 *2 Cd 0 {2,S} {3,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +S_rad_out +1 *1 S 1 + +XH_out +1 *2 {R!H} 0 {2,S} +2 *3 H 0 {1,S} Cs_H_out -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 R 0 {1,S} -4 R 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} Cs_H_out_2H -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} Cs_H_out_1H -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 R!H 0 {1,S} -4 H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 {R!H} 0 {1,S} +4 H 0 {1,S} Cs_H_out_H/NonDeC -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +Cs_H_out_H/(NonDeC/O) +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 H 0 {1,S} +5 O 0 {3,S} {6,S} +6 H 0 {5,S} Cs_H_out_H/(NonDeC/Cs) -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 H 0 {1,S} -5 Cs 0 {3,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} +4 H 0 {1,S} +5 Cs 0 {3,S} Cs_H_out_H/(NonDeC/Cs/Cs) -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} {6,S} -4 H 0 {1,S} -5 Cs 0 {3,S} -6 Cs 0 {3,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {6,S} +4 H 0 {1,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} Cs_H_out_H/(NonDeC/Cs/Cs/Cs) -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} {6,S} {7,S} -4 H 0 {1,S} -5 Cs 0 {3,S} -6 Cs 0 {3,S} -7 Cs 0 {3,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 H 0 {1,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} + +Cs_H_out_H/(CCCOOH) +1 *2 Cs 0 {2,S} {3,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S}, {4,S} +4 Cs 0 {3,S}, {5,S} +5 Os 0 {4,S}, {6,S} +6 Os 0 {5,S} + +Cs_H_out_H/((C/C)CCOOH) +1 *2 Cs 0 {2,S}, {3,S}, {7,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S}, {4,S} +4 Cs 0 {3,S}, {5,S} +5 Os 0 {4,S}, {6,S} +6 Os 0 {5,S} +7 Cs 0 {1,S} + +Cs_H_out_H/(CCOOH) +1 *2 Cs 0 {2,S} {3,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S}, {4,S} +4 Os 0 {3,S}, {5,S} +5 Os 0 {4,S} + +Cs_H_out_H/((C/C)COOH) +1 *2 Cs 0 {2,S}, {3,S}, {6,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S}, {4,S} +4 Os 0 {3,S}, {5,S} +5 Os 0 {4,S} +6 Cs 0 {1,S} + +Cs_H_out_H/(COOH) +1 *2 Cs 0 {2,S} {3,S} +2 *3 H 0 {1,S} +3 Os 0 {1,S}, {4,S} +4 Os 0 {3,S} + +Cs_H_out_H/((C/C)OOH) +1 *2 Cs 0 {2,S}, {3,S}, {5,S} +2 *3 H 0 {1,S} +3 Os 0 {1,S}, {4,S} +4 Os 0 {3,S} +5 Cs 0 {1,S} Cs_H_out_H/NonDeO -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 O 0 {1,S} -4 H 0 {1,S} - +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 O 0 {1,S} +4 H 0 {1,S} + +Cs_H_out_H/NonDeS +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 S 0 {1,S} +4 H 0 {1,S} + +// I defined them this way as sometimes a special ring structure can occur with additional strain when +// one of the identified groups is a neighbor of the Pi system Cs_H_out_H/OneDe -1 *2 Cs 0 {2,S} {3,S} {4,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 H 0 {1,S} +Union {Cs_H_out_H/Cd, Cs_H_out_H/Ct, Cs_H_out_H/CO, Cs_H_out_H/CS} + +Cs_H_out_H/Cd +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 H 0 {1,S} +5 C 0 {3,D} {7,S} {8,S} +6 R 0 {3,S} +7 R 0 {5,S} +8 R 0 {5,S} + +Cs_H_out_H/CO +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 H 0 {1,S} +5 O 0 {3,D} +6 R 0 {3,S} + +Cs_H_out_H/Ct +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,T} +4 H 0 {1,S} +5 C 0 {3,T} {6,S} +6 R 0 {5,S} + +Cs_H_out_H/CS +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 H 0 {1,S} +5 S 0 {3,D} +6 R 0 {3,S} Cs_H_out_noH -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 {R!H} 0 {1,S} +4 {R!H} 0 {1,S} Cs_H_out_NonDe -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cs,O} 0 {1,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 {Cs,O} 0 {1,S} +4 {Cs,O} 0 {1,S} Cs_H_out_Cs2 -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} Cs_H_out_Cs2_cy3 -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {1,S} {3,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S}, {4,S} +4 Cs 0 {1,S}, {3,S} Cs_H_out_Cs2_cy4 -1 *2 Cs 0 {2,S} {3,S} {4,S} {6,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {3,S} {4,S} -6 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S}, {5,S} +4 Cs 0 {1,S}, {5,S} +5 Cs 0 {3,S}, {4,S} Cs_H_out_Cs2_cy5 -1 *2 Cs 0 {2,S} {3,S} {4,S} {7,S} -2 *3 H 0 {1,S} -3 Cs 0 {1,S} {5,S} -4 Cs 0 {1,S} {6,S} -5 Cs 0 {3,S} {6,S} -6 Cs 0 {4,S} {5,S} -7 R!H 0 {1,S} - -Others-Cs_H_out_Cs2 +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S}, {5,S} +4 Cs 0 {1,S}, {6,S} +5 Cs 0 {3,S}, {6,S} +6 Cs 0 {4,S}, {5,S} + +//Others-Cs_H_out_Cs2 +//AND{ Cs_H_out_Cs2, NOT OR{Cs_H_out_Cs2_cy3, Cs_H_out_Cs2_cy4, Cs_H_out_Cs2_cy5}} + Cs_H_out_NDMustO -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 O 0 {1,S} -4 {Cs,O} 0 {1,S} -5 R!H 0 {1,S} +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 O 0 {1,S} +4 {Cs,O} 0 {1,S} Cs_H_out_OneDe -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cs,O} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {1,S} +Union {Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS} + +Cs_H_out_Cd +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 {Cs,O} 0 {1,S} +5 C 0 {3,D} {7,S} {8,S} +6 R 0 {3,S} +7 R 0 {5,S} +8 R 0 {5,S} + +Cs_H_out_CO +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 {Cs,O} 0 {1,S} +5 O 0 {3,D} +6 R 0 {3,S} + +Cs_H_out_Ct +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,T} +4 {Cs,O} 0 {1,S} +5 C 0 {3,T} {6,S} +6 R 0 {5,S} + +Cs_H_out_CS +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {6,S} +4 {Cs,O} 0 {1,S} +5 S 0 {3,D} +6 R 0 {3,S} Cs_H_out_TwoDe -1 *2 Cs 0 {2,S} {3,S} {4,S} {5,S} -2 *3 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} -4 {Cd,Ct,Cb,CO} 0 {1,S} -5 R!H 0 {1,S} +Union {Cs_H_out_CdCd, Cs_H_out_CdCt, Cs_H_out_CtCt} + +Cs_H_out_CdCd +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {9,S} +4 C 0 {1,S} {7,D} {10,S} +5 C 0 {3,D} {6,S} {11,S} +6 R 0 {5,S} +7 C 0 {4,D} {8,S} {12,S} +8 C 0 {7,S} +9 R 0 {3,S} +10 R 0 {4,S} +11 R 0 {5,S} +12 R 0 {7,S} + +Cs_H_out_CdCt +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,D} {9,S} +4 C 0 {1,S} {7,T} +5 C 0 {3,D} {6,S} {10,S} +6 R 0 {5,S} +7 C 0 {4,T} {8,S} +8 C 0 {7,S} +9 R 0 {3,S} +10 R 0 {5,S} + +Cs_H_out_CtCt +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 C 0 {1,S} {5,T} +4 C 0 {1,S} {7,T} +5 C 0 {3,T} {6,S} +6 R 0 {5,S} +7 C 0 {4,T} {8,S} +8 R 0 {7,S} + +// Added by AJ for intra_H shifts in HOOQOO radicals +Cs_H_out_OOH +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 R 0 {1,S} +4 O 0 {1,S} {5,S} +5 O 0 {4,S} + +Cs_H_out_OOH/H +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} +4 O 0 {1,S} {5,S} +5 O 0 {4,S} + +Cs_H_out_OOH/Cs +1 *2 Cs 0 {2,S} {3,S} {4,S} +2 *3 H 0 {1,S} +3 Cs 0 {1,S} +4 O 0 {1,S} {5,S} +5 O 0 {4,S} -RnH -Union {R2H, R3H, R4H, R5H, R6H, R7H} +Cd_H_out_double +1 *2 Cd 0 {2,S} {3,D} +2 *3 H 0 {1,S} +3 {Cd,O} 0 {1,D} -XH_out -1 *2 R!H 0 {2,S} -2 *3 H 0 {1,S} +Cd_H_out_doubleC +1 *2 Cd 0 {2,S} {3,D} +2 *3 H 0 {1,S} +3 Cd 0 {1,D} -Y_rad_out -1 *1 R!H 1 +Cd_H_out_doubleO +1 *2 Cd 0 {2,S} {3,D} +2 *3 H 0 {1,S} +3 O 0 {1,D} + +Cd_H_out_single +1 *2 Cd 0 {2,S} {3,S} +2 *3 H 0 {1,S} +3 R 0 {1,S} + +Cd_H_out_singleH +1 *2 Cd 0 {2,S} {3,S} +2 *3 H 0 {1,S} +3 H 0 {1,S} + +Cd_H_out_singleNd +1 *2 Cd 0 {2,S} {3,S} +2 *3 H 0 {1,S} +3 {Cs,O} 0 {1,S} + +Cd_H_out_singleDe +1 *2 Cd 0 {2,S} {3,S} +2 *3 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} + +CO_H_out +1 *2 CO 0 {2,S} +2 *3 H 0 {1,S} + +O_H_out +1 *2 O 0 {2,S} +2 *3 H 0 {1,S} + +Ct_H_out +1 *2 Ct 0 {2,S} +2 *3 H 0 {1,S} + +Cb_H_out +1 *2 Cb 0 {2,S} +2 *3 H 0 {1,S} + +S_H_out +1 *2 S 0 {2,S} +2 *3 H 0 {1,S} diff --git a/output/RMG_database/kinetics_groups/intra_H_migration/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/intra_H_migration/forbiddenGroups.txt new file mode 100644 index 0000000000..f2b127b6a5 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_H_migration/forbiddenGroups.txt @@ -0,0 +1,604 @@ +linked55_2112 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} {10,S} +7 *2 C 0 {6,S} {8,S} {11,S} +8 C 0 {7,S} {9,S} +9 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {7,S} + +linked55_2123 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} {10,S} +7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {11,S} +9 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {8,S} + +linked55_2133 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} {10,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {11,S} +9 *5 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {8,S} + +linked55_2333 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} {10,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {11,S} +9 *5 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {8,S} + +linked55_3223 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {6,S} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 C 0 {3,S} {7,S} {10,S} +7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {11,S} +9 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {8,S} + +linked55_3323 +1 *4 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 C 0 {3,S} {7,S} {10,S} +7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {11,S} +9 C 0 {8,S} {10,S} +10 C 0 {6,S} {9,S} +11 *3 H 0 {8,S} + +fused55_212 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {9,S} +7 C 0 {6,S} {8,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {6,S} + +fused55_2312 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *5 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {9,S} +7 C 0 {6,S} {8,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {6,S} + +fused55_2332 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {9,S} +7 *5 C 0 {6,S} {8,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {6,S} + +fused55_2132 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {9,S} +7 *5 C 0 {6,S} {8,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {6,S} + +fused55_2123 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} + +fused55_2343 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 *5 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} + +fused55_2312 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *5 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} + +fused55_2143 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 *5 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} + +fused55_2134 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {2,S} {7,S} {9,S} +9 *3 H 0 {8,S} + +fused55_2154 +1 C 0 {2,S} {5,S} +2 *5 C 0 {1,S} {3,S} {8,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {2,S} {7,S} {9,S} +9 *3 H 0 {8,S} + +fused55_2354 +1 C 0 {2,S} {5,S} +2 *5 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {2,S} {7,S} {9,S} +9 *3 H 0 {8,S} + +fused55_2334 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {2,S} {7,S} {9,S} +9 *3 H 0 {8,S} + +fused55_3223 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} + +fused55_3423 +1 *4 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} + +fused55_3443 +1 *4 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {8,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {9,S} +8 *5 C 0 {2,S} {7,S} +9 *3 H 0 {7,S} + 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+7 *5 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {10,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {8,S} + +fused56_2354 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {10,S} +9 *5 C 0 {2,S} {8,S} +10 *3 H 0 {8,S} + +fused56_2154 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 *2 C 0 {7,S} {9,S} {10,S} +9 *5 C 0 {2,S} {8,S} +10 *3 H 0 {8,S} + +fused56_2165 +1 C 0 {2,S} {5,S} +2 *5 C 0 {1,S} {3,S} {9,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 *2 C 0 {2,S} {8,S} {10,S} +10 *3 H 0 {9,S} + +fused56_2145 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *4 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 *5 C 0 {7,S} {9,S} +9 *2 C 0 {2,S} {8,S} {10,S} +10 *3 H 0 {9,S} + +fused56_2365 +1 C 0 {2,S} {5,S} +2 *5 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 *1 C 1 {3,S} {5,S} +5 *4 C 0 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 *2 C 0 {2,S} {8,S} {10,S} +10 *3 H 0 {9,S} + +fused56_3212 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *5 C 0 {2,S} {4,S} {6,S} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {10,S} +7 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {6,S} + +fused56_3432 +1 *4 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {10,S} +7 *5 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {6,S} + +fused56_3412 +1 *4 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *5 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *2 C 0 {3,S} {7,S} {10,S} +7 C 0 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {6,S} + +fused56_3223 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *5 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {10,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {7,S} + +fused56_3243 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 C 0 {2,S} {4,S} {6,S} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 C 0 {3,S} {7,S} +7 *2 C 0 {6,S} {8,S} {10,S} +8 *5 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {7,S} + +fused56D_1 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *6 C 0 {2,S} {4,S} {6,D} +4 *4 C 0 {3,S} {5,S} +5 *1 C 1 {1,S} {4,S} +6 *5 C 0 {3,D} {7,S} +7 *2 C 0 {6,S} {8,S} {10,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {7,S} + +fused56D_2 +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {9,S} +3 *6 C 0 {2,S} {4,S} {6,D} +4 *5 C 0 {3,S} {5,S} +5 *2 C 0 {1,S} {4,S} {10,S} +6 *4 C 0 {3,D} {7,S} +7 *1 C 1 {6,S} {8,S} +8 C 0 {7,S} {9,S} +9 C 0 {2,S} {8,S} +10 *3 H 0 {5,S} + + +bridged56_7521 +1 *2 C 0 {2,S} {6,S} {8,S} +2 *5 C 0 {1,S} {3,S} {7,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 *4 C 0 {4,S} {6,S} {7,S} +6 C 0 {1,S} {5,S} +7 *1 C 1 {2,S} {5,S} +8 *3 H 0 {1,S} + +bridged56_1254 +1 *1 C 1 {2,S} {6,S} +2 *4 C 0 {1,S} {3,S} {7,S} +3 C 0 {2,S} {4,S} +4 *2 C 0 {3,S} {5,S} {8,S} +5 *5 C 0 {4,S} {6,S} {7,S} +6 C 0 {1,S} {5,S} +7 C 0 {2,S} {5,S} +8 *3 H 0 {4,S} + +bridged56_1634 +1 *1 C 1 {2,S} {6,S} +2 C 0 {1,S} {3,S} {7,S} +3 *5 C 0 {2,S} {4,S} +4 *2 C 0 {3,S} {5,S} {8,S} +5 C 0 {4,S} {6,S} {7,S} +6 *4 C 0 {1,S} {5,S} +7 C 0 {2,S} {5,S} +8 *3 H 0 {4,S} + +bridged56_1243 +1 *1 C 1 {2,S} {6,S} +2 *4 C 0 {1,S} {3,S} {7,S} +3 *2 C 0 {2,S} {4,S} {8,S} +4 *5 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} {7,S} +6 C 0 {1,S} {5,S} +7 C 0 {2,S} {5,S} +8 *3 H 0 {3,S} + +bridged56_1623 +1 *1 C 1 {2,S} {6,S} +2 *5 C 0 {1,S} {3,S} {7,S} +3 *2 C 0 {2,S} {4,S} {8,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} {7,S} +6 *4 C 0 {1,S} {5,S} +7 C 0 {2,S} {5,S} +8 *3 H 0 {3,S} + +bridged56_1257 +1 *1 C 1 {2,S} {6,S} +2 *4 C 0 {1,S} {3,S} {7,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 *5 C 0 {4,S} {6,S} {7,S} +6 C 0 {1,S} {5,S} +7 *2 C 0 {2,S} {5,S} {8,S} +8 *3 H 0 {7,S} + +bridged56_1627 +1 *1 C 1 {2,S} {6,S} +2 *5 C 0 {1,S} {3,S} {7,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} {7,S} +6 *4 C 0 {1,S} {5,S} +7 *2 C 0 {2,S} {5,S} {8,S} +8 *3 H 0 {7,S} + +[CH2]C1=CC(C)CC=C1_1 +1 *5 C 0 {2,S} {3,S} {8,S} +2 *2 C 0 {1,S} {9,S} +3 C 0 {1,S} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {6,S} +6 *4 C 0 {5,S} {7,S} {8,D} +7 *1 C 1 {6,S} +8 *6 C 0 {1,S} {6,D} +9 *3 H 0 {2,S} + +[CH2]C1=CC(C)CC=C1_2 +1 *5 C 0 {2,S} {3,S} {8,S} +2 C 0 {1,S} +3 *2 C 0 {1,S} {4,S} {9,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {6,S} +6 *4 C 0 {5,S} {7,S} {8,D} +7 *1 C 1 {6,S} +8 *6 C 0 {1,S} {6,D} +9 *3 H 0 {3,S} + +[CH2]C1=CC(C)CC=C1_3 +1 C 0 {2,S} {3,S} {8,S} +2 C 0 {1,S} +3 *2 C 0 {1,S} {4,S} {9,S} +4 *5 C 0 {3,S} {5,D} +5 *6 C 0 {4,D} {6,S} +6 *4 C 0 {5,S} {7,S} {8,D} +7 *1 C 1 {6,S} +8 C 0 {1,S} {6,D} +9 *3 H 0 {3,S} + + + + + + + diff --git a/output/RMG_database/kinetics_groups/intra_H_migration/rateLibrary.txt b/output/RMG_database/kinetics_groups/intra_H_migration/rateLibrary.txt index 99e4e24b62..0d6cbd57ab 100755 --- a/output/RMG_database/kinetics_groups/intra_H_migration/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/intra_H_migration/rateLibrary.txt @@ -1,265 +1,414 @@ -// The format for the data in this rate library +// rate library for f33: intra hydroxyl migration +// Originally from rate library.doc by CDW + +// "jing," define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -614 RnH Y_rad_out XH_out 300-1500 1.00e+10 0.00 0.00 25.00 0 0 0 0 0 default -615 R2H_S C_rad_out_single Cs_H_out_2H 300-1500 5.48e+08 1.62 0.00 38.76 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. -616 R2H_S C_rad_out_single Cs_H_out_1H 300-1500 9.59e+08 1.39 0.00 39.70 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. -617 R3H_SS C_rad_out_single Cs_H_out_2H 300-1500 1.39e+09 0.98 0.00 33.76 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. -618 R3H_SS C_rad_out_single Cs_H_out_1H 300-1500 1.76e+09 0.76 0.00 34.70 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. -619 R4H_SSS C_rad_out_single Cs_H_out_2H 300-1500 2.54e+09 0.35 0.00 19.76 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. -620 R4H_SSS C_rad_out_single Cs_H_out_1H 300-1500 3.22e+09 0.13 0.00 20.70 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. -621 R4H_SSS C_rad_out_single Cs_H_out_noH 300-1500 1.86e+10 0.58 0.00 26.19 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. -622 R5H_SSSS C_rad_out_single Cs_H_out_2H 300-1500 4.28e+11 -1.05 0.00 11.76 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. -623 R5H_SSSS C_rad_out_single Cs_H_out_1H 300-1500 1.36e+10 -0.66 0.00 14.28 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. -624 R4H_SSS O_rad_out Cs_H_out_2H 300-1500 1.00e+11 0.00 0.00 29.40 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -625 R4H_SSS O_rad_out Cs_H_out_1H 300-1500 1.00e+11 0.00 0.00 26.85 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -626 R4H_SSS O_rad_out Cs_H_out_noH 300-1500 1.00e+11 0.00 0.00 24.10 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -627 R5H_SSSS O_rad_out Cs_H_out_2H 300-1500 1.25e+10 0.00 0.00 24.40 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -628 R5H_SSSS O_rad_out Cs_H_out_1H 300-1500 1.25e+10 0.00 0.00 20.85 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -629 R5H_SSSS O_rad_out Cs_H_out_noH 300-1500 1.25e+10 0.00 0.00 19.10 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -630 R6H_SSSSS O_rad_out Cs_H_out_2H 300-1500 1.56e+09 0.00 0.00 22.35 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -631 R6H_SSSSS O_rad_out Cs_H_out_1H 300-1500 1.56e+09 0.00 0.00 19.05 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -632 R6H_SSSSS O_rad_out Cs_H_out_noH 300-1500 1.56e+09 0.00 0.00 17.05 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -633 R7H O_rad_out Cs_H_out_2H 300-1500 1.95e+08 0.00 0.00 25.55 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -634 R7H O_rad_out Cs_H_out_1H 300-1500 1.95e+08 0.00 0.00 25.55 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -635 R7H O_rad_out Cs_H_out_noH 300-1500 1.95e+08 0.00 0.00 25.55 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. -636 Others-R2H_S C_rad_out_2H Cs_H_out_2H 300-1500 4.45e+09 1.12 0.00 38.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -637 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 8.10e+08 1.32 0.00 40.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -638 Others-R2H_S C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 9.69e+09 0.89 0.00 35.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -639 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_2H 300-1500 8.12e+07 1.66 0.00 40.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -640 Others-R2H_S C_rad_out_2H Others-Cs_H_out_Cs2 300-1500 4.04e+10 0.64 0.00 33.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -641 Others-R2H_S Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 1.28e+10 0.97 0.00 38.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -642 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 3.38e+09 0.88 0.00 38.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -643 Others-R2H_S C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 7.25e+10 0.60 0.00 36.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -644 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 1.12e+09 1.19 0.00 39.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -645 Others-R2H_S Cd_rad_out_double Cs_H_out_2H 300-1500 2.44e+09 1.12 0.00 41.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -646 Others-R2H_S C_rad_out_2H Cd_H_out_doubleC 300-1500 2.68e+11 0.63 0.00 62.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -647 Others-R2H_S Cd_rad_out_double Cs_H_out_H/OneDe 300-1500 7.24e+09 0.82 0.00 37.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -648 Others-R2H_S C_rad_out_H/OneDe Cd_H_out_doubleC 300-1500 9.38e+10 0.71 0.00 62.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -649 Others-R2H_S Cd_rad_out_double Cs_H_out_OneDe 300-1500 1.67e+10 0.79 0.00 35.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -650 Others-R2H_S C_rad_out_OneDe/Cs Cd_H_out_doubleC 300-1500 1.03e+09 1.31 0.00 62.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -651 Others-R2H_S C_rad_out_H/OneDe Cs_H_out_2H 300-1500 2.06e+09 1.22 0.00 47.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -652 Others-R2H_S C_rad_out_2H Cs_H_out_H/OneDe 300-1500 1.41e+08 1.28 0.00 27.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -653 Others-R2H_S C_rad_out_H/OneDe Cs_H_out_H/NonDeC 300-1500 3.45e+10 0.75 0.00 45.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -654 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/OneDe 300-1500 8.41e+09 0.35 0.00 29.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -655 Others-R2H_S C_rad_out_H/OneDe Others-Cs_H_out_Cs2 300-1500 1.01e+12 0.33 0.00 42.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -656 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_H/OneDe 300-1500 1.47e+08 1.27 0.00 30.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -657 Others-R2H_S C_rad_out_OneDe/Cs Cs_H_out_2H 300-1500 7.69e+08 1.31 0.00 48.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -658 Others-R2H_S C_rad_out_2H Cs_H_out_OneDe 300-1500 4.89e+09 0.81 0.00 25.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -659 Others-R2H_S C_rad_out_OneDe/Cs Cs_H_out_H/NonDeC 300-1500 2.13e+10 0.77 0.00 46.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -660 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_OneDe 300-1500 8.83e+10 0.30 0.00 29.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -661 Others-R2H_S C_rad_out_OneDe/Cs Others-Cs_H_out_Cs2 300-1500 3.62e+13 -0.14 0.00 44.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -662 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_OneDe 300-1500 8.20e+09 0.65 0.00 31.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -663 R2H_D Cd_rad_out_singleH Cd_H_out_singleH 300-1500 7.28e+10 0.86 0.00 45.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -664 R2H_D Cd_rad_out_singleH Cd_H_out_singleNd 300-1500 3.24e+11 0.73 0.00 42.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -665 R2H_D Cd_rad_out_singleNd Cd_H_out_singleH 300-1500 1.62e+11 0.80 0.00 47.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -666 R2H_D Cd_rad_out_singleNd Cd_H_out_singleNd 300-1500 3.94e+11 0.69 0.00 44.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -667 Others-R2H_S C_rad_out_Cs2_cy3 Cs_H_out_2H 300-1500 4.58e+09 1.08 0.00 40.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -668 Others-R2H_S C_rad_out_2H Cs_H_out_Cs2_cy3 300-1500 1.14e+10 0.81 0.00 46.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -669 Others-R2H_S C_rad_out_Cs2_cy3 Cs_H_out_H/NonDeC 300-1500 6.33e+10 0.65 0.00 38.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -670 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_Cs2_cy3 300-1500 2.74e+09 0.98 0.00 46.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -671 Others-R2H_S C_rad_out_Cs2_cy3 Others-Cs_H_out_Cs2 300-1500 5.90e+11 0.36 0.00 35.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -672 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_Cs2_cy3 300-1500 1.44e+08 1.39 0.00 47.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -673 Others-R2H_S C_rad_out_2H Cs_H_out_Cs2_cy4 300-1500 9.75e+09 0.98 0.00 36.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -674 Others-R2H_S C_rad_out_Cs2_cy4 Cs_H_out_2H 300-1500 7.44e+08 1.20 0.00 41.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -675 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_Cs2_cy4 300-1500 5.64e+09 1.00 0.00 38.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -676 Others-R2H_S C_rad_out_Cs2_cy4 Cs_H_out_H/NonDeC 300-1500 6.56e+09 0.81 0.00 39.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -677 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_Cs2_cy4 300-1500 9.31e+08 1.21 0.00 38.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -678 Others-R2H_S C_rad_out_Cs2_cy4 Others-Cs_H_out_Cs2 300-1500 4.86e+10 0.58 0.00 38.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -679 Others-R2H_S C_rad_out_Cs2_cy5 Cs_H_out_2H 300-1500 1.07e+09 1.19 0.00 42.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -680 Others-R2H_S C_rad_out_2H Cs_H_out_Cs2_cy5 300-1500 3.35e+09 0.99 0.00 33.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -681 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_Cs2_cy5 300-1500 3.29e+09 0.89 0.00 36.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -682 Others-R2H_S C_rad_out_Cs2_cy5 Cs_H_out_H/NonDeC 300-1500 1.08e+10 0.81 0.00 41.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -683 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_Cs2_cy5 300-1500 7.48e+07 1.45 0.00 37.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -684 Others-R2H_S C_rad_out_Cs2_cy5 Others-Cs_H_out_Cs2 300-1500 1.24e+11 1.47 0.00 39.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -685 R2H_S_cy3 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 2.25e+11 0.60 0.00 44.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -686 R2H_S_cy3 C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 1.72e+12 0.37 0.00 41.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -687 R2H_S_cy3 Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 5.69e+11 0.51 0.00 43.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -688 R2H_S_cy4 C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 1.56e+12 0.24 0.00 39.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -689 R2H_S_cy4 Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 1.49e+10 0.79 0.00 42.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -691 R2H_S_cy5 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 1.71e+11 0.61 0.00 41.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -692 R2H_S_cy5 C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 3.72e+12 0.26 0.00 39.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -693 R2H_S_cy5 Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 5.88e+11 0.51 0.00 41.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -694 Others-R3H_SS C_rad_out_2H Cs_H_out_2H 300-1500 5.76e+08 1.17 0.00 36.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -695 Others-R3H_SS C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 5.90e+09 0.82 0.00 35.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -696 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 1.19e+08 1.32 0.00 38.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -697 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 5.50e+08 1.01 0.00 36.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -698 Others-R3H_SS C_rad_out_2H Others-Cs_H_out_Cs2 300-1500 2.25e+10 0.66 0.00 32.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -699 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_2H 300-1500 3.89e+06 1.77 0.00 37.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -700 Others-R3H_SS C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 7.27e+09 0.66 0.00 34.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -701 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 1.71e+07 1.41 0.00 36.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -702 Others-R3H_SS Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 6.78e+08 1.00 0.00 35.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -703 R3H_DS Cd_rad_out_singleH Cs_H_out_2H 300-1500 5.10e+09 0.97 0.00 37.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -704 R3H_SD C_rad_out_2H Cd_H_out_singleH 300-1500 2.11e+11 0.58 0.00 38.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -705 R3H_DS Cd_rad_out_singleH Cs_H_out_H/NonDeC 300-1500 9.23e+09 0.74 0.00 34.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -706 R3H_SD C_rad_out_H/NonDeC Cd_H_out_singleH 300-1500 4.16e+10 0.77 0.00 64.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -707 R3H_DS Cd_rad_out_singleH Others-Cs_H_out_Cs2 300-1500 6.04e+10 0.59 0.00 32.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -708 R3H_SD Others-C_rad_out_Cs2 Cd_H_out_singleH 300-1500 8.53e+08 1.27 0.00 63.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -709 R3H_DS Cd_rad_out_singleNd Cs_H_out_2H 300-1500 2.58e+09 1.08 0.00 38.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -710 R3H_SD C_rad_out_2H Cd_H_out_singleNd 300-1500 1.91e+11 0.63 0.00 61.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -711 R3H_DS Cd_rad_out_singleNd Cs_H_out_H/NonDeC 300-1500 5.91e+09 0.86 0.00 35.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -712 R3H_SD C_rad_out_H/NonDeC Cd_H_out_singleNd 300-1500 3.96e+10 0.83 0.00 61.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -713 R3H_DS Cd_rad_out_singleNd Others-Cs_H_out_Cs2 300-1500 8.05e+09 0.86 0.00 33.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -714 R3H_SD Others-C_rad_out_Cs2 Cd_H_out_singleNd 300-1500 6.05e+10 0.79 0.00 61.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -715 Others-R3H_SS Cd_rad_out_double Cs_H_out_2H 300-1500 7.68e+08 1.24 0.00 36.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -716 Others-R3H_SS C_rad_out_2H Cd_H_out_doubleC 300-1500 3.24e+08 1.14 0.00 41.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -717 Others-R3H_SS Cd_rad_out_double Cs_H_out_H/NonDeC 300-1500 1.66e+09 0.99 0.00 33.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -718 Others-R3H_SS C_rad_out_H/NonDeC Cd_H_out_doubleC 300-1500 3.37e+07 1.41 0.00 42.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -719 Others-R3H_SS Cd_rad_out_double Others-Cs_H_out_Cs2 300-1500 1.10e+10 0.78 0.00 31.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -720 Others-R3H_SS Others-C_rad_out_Cs2 Cd_H_out_doubleC 300-1500 3.50e+06 1.68 0.00 42.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -721 R3H_SS_2Cd C_rad_out_2H Cs_H_out_2H 300-1500 3.93e+09 1.26 0.00 52.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -722 R3H_SS_2Cd C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 4.20e+10 0.82 0.00 49.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -723 R3H_SS_2Cd C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 5.64e+08 1.47 0.00 53.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -724 R3H_SS_2Cd C_rad_out_2H Others-Cs_H_out_Cs2 300-1500 1.43e+11 0.65 0.00 47.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -725 R3H_SS_2Cd Others-C_rad_out_Cs2 Cs_H_out_2H 300-1500 7.12e+07 1.72 0.00 51.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -726 R3H_SS_2Cd C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 1.21e+10 0.91 0.00 49.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -727 R3H_SS_2Cd C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 3.46e+10 0.76 0.00 47.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -728 R3H_SS_2Cd Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 6.14e+10 0.80 0.00 48.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -729 R3H_SS_2Cd Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 1.76e+09 1.18 0.00 43.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -730 Others-R3H_SS C_rad_out_H/OneDe Cs_H_out_2H 300-1500 3.80e+09 0.99 0.00 48.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -731 Others-R3H_SS C_rad_out_2H Cs_H_out_H/OneDe 300-1500 1.66e+08 1.10 0.00 29.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -732 Others-R3H_SS C_rad_out_H/OneDe Cs_H_out_H/NonDeC 300-1500 6.77e+09 0.74 0.00 46.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -733 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/OneDe 300-1500 3.41e+09 0.73 0.00 30.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -734 Others-R3H_SS C_rad_out_H/OneDe Others-Cs_H_out_Cs2 300-1500 9.06e+10 0.44 0.00 43.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -735 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/OneDe 300-1500 6.40e+06 1.56 0.00 30.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -736 R3H_SS_12cy3 C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 2.62e+10 0.69 0.00 35.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -737 R3H_SS_23cy3 C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 1.04e+10 0.71 0.00 34.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -738 R3H_SS_12cy3 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 3.16e+11 0.26 0.00 33.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -739 R3H_SS_23cy3 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 5.63e+08 1.01 0.00 45.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -740 R3H_SS_12cy3 C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 2.26e+13 0.26 0.00 32.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -741 R3H_SS_23cy3 Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 2.68e+07 1.42 0.00 46.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -742 Others-R3H_SS C_rad_out_Cs2_cy3 Cs_H_out_2H 300-1500 1.78e+09 1.04 0.00 36.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -743 Others-R3H_SS C_rad_out_2H Cs_H_out_Cs2_cy3 300-1500 9.72e+09 0.78 0.00 39.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -744 Others-R3H_SS C_rad_out_Cs2_cy3 Cs_H_out_H/NonDeC 300-1500 3.39e+09 0.77 0.00 33.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -745 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_Cs2_cy3 300-1500 1.73e+08 1.14 0.00 40.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -746 Others-R3H_SS C_rad_out_Cs2_cy3 Others-Cs_H_out_Cs2 300-1500 9.08e+10 0.36 0.00 31.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -747 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_Cs2_cy3 300-1500 3.86e+06 1.65 0.00 0.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -748 R3H_SS_12cy4 C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 2.90e+10 0.57 0.00 39.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -749 R3H_SS_23cy4 C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 3.43e+09 0.93 0.00 38.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -750 R3H_SS_12cy4 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 1.90e+11 0.27 0.00 37.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -751 R3H_SS_23cy4 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 2.59e+08 1.20 0.00 39.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -752 R3H_SS_12cy4 C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 1.63e+12 -0.04 0.00 37.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -753 R3H_SS_23cy4 Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 2.19e+07 1.55 0.00 40.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -754 Others-R3H_SS C_rad_out_Cs2_cy4 Cs_H_out_2H 300-1500 1.08e+08 1.25 0.00 39.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -755 Others-R3H_SS C_rad_out_2H Cs_H_out_Cs2_cy4 300-1500 5.09e+09 0.84 0.00 34.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -756 Others-R3H_SS C_rad_out_Cs2_cy4 Cs_H_out_H/NonDeC 300-1500 3.05e+08 0.99 0.00 37.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -757 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_Cs2_cy4 300-1500 5.69e+08 0.97 0.00 35.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -758 Others-R3H_SS C_rad_out_Cs2_cy4 Others-Cs_H_out_Cs2 300-1500 8.20e+09 0.54 0.00 35.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -759 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_Cs2_cy4 300-1500 3.49e+07 1.38 0.00 35.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -760 R3H_SS_12cy5 C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 6.85e+10 0.60 0.00 40.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -761 R3H_SS_23cy5 C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 1.25e+09 0.99 0.00 34.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -762 R3H_SS_12cy5 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 3.67e+11 0.29 0.00 38.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -763 R3H_SS_23cy5 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 2.42e+08 1.14 0.00 36.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -764 R3H_SS_12cy5 C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 9.42e+11 0.12 0.00 37.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -765 R3H_SS_23cy5 Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 1.58e+06 1.78 0.00 39.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -766 Others-R3H_SS C_rad_out_Cs2_cy5 Cs_H_out_2H 300-1500 3.14e+08 1.26 0.00 41.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -767 Others-R3H_SS C_rad_out_2H Cs_H_out_Cs2_cy5 300-1500 6.90e+09 0.82 0.00 32.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -768 Others-R3H_SS C_rad_out_Cs2_cy5 Cs_H_out_H/NonDeC 300-1500 4.25e+08 1.01 0.00 39.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -769 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_Cs2_cy5 300-1500 7.50e+08 0.90 0.00 34.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -770 Others-R3H_SS C_rad_out_Cs2_cy5 Others-Cs_H_out_Cs2 300-1500 1.97e+10 0.46 0.00 37.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -771 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_Cs2_cy5 300-1500 2.21e+08 1.04 0.00 34.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -772 R3H_SS_12cy3 Others-C_rad_out_Cs2 Cs_H_out_2H 300-1500 8.64e+09 0.84 0.00 6.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -773 R3H_SS_23cy3 C_rad_out_2H Others-Cs_H_out_Cs2 300-1500 5.02e+10 0.56 0.00 42.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -774 R3H_SS_12cy3 Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 1.22e+11 0.40 0.00 34.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -775 R3H_SS_23cy3 C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 4.34e+09 0.81 0.00 43.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -776 R3H_SS_12cy3 Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 2.72e+12 -0.04 0.00 33.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -777 R3H_SS_23cy3 Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 1.61e+08 1.26 0.00 42.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -778 R3H_SS_13cy4 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 1.78e+11 0.29 0.00 54.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -779 R3H_SS_13cy4 Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 2.48e+10 0.60 0.00 54.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -780 R3H_SS_13cy4 C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 2.66e+12 0.00 0.00 51.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -781 R3H_SS_13cy4 Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 3.55e+11 0.37 0.00 51.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -782 R3H_SS_13cy5 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 1.36e+11 0.46 0.00 47.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -783 R3H_SS_13cy5 Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 5.72e+09 0.86 0.00 47.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -784 R3H_SS_13cy5 C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 1.10e+12 0.23 0.00 44.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -785 R3H_SS_13cy5 Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 6.07e+10 0.62 0.00 43.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -786 R3H_SS_12cy5 Others-C_rad_out_Cs2 Cs_H_out_2H 300-1500 1.84e+09 1.05 0.00 41.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -787 R3H_SS_23cy5 C_rad_out_2H Others-Cs_H_out_Cs2 300-1500 4.51e+09 0.86 0.00 33.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -788 R3H_SS_12cy5 Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 5.04e+09 0.74 0.00 38.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -789 R3H_SS_23cy5 C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 1.95e+09 0.88 0.00 35.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -790 R3H_SS_12cy5 Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 1.44e+10 0.74 0.00 37.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -791 R3H_SS_23cy5 Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 2.85e+07 1.46 0.00 36.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -792 R3H_SS_12cy4 Others-C_rad_out_Cs2 Cs_H_out_2H 300-1500 8.28e+08 1.07 0.00 40.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -793 R3H_SS_23cy4 C_rad_out_2H Others-Cs_H_out_Cs2 300-1500 1.93e+10 0.75 0.00 36.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -794 R3H_SS_12cy4 Others-C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 4.41e+09 0.77 0.00 38.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -795 R3H_SS_23cy4 C_rad_out_H/NonDeC Others-Cs_H_out_Cs2 300-1500 1.96e+09 0.96 0.00 38.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -796 R3H_SS_12cy4 Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 2.37e+10 0.62 0.00 37.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -797 R3H_SS_23cy4 Others-C_rad_out_Cs2 Others-Cs_H_out_Cs2 300-1500 4.96e+07 1.46 0.00 39.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations -798 R3H_SS_OC O_rad_out Cs_H_out_2H 300-1500 4.71e+08 1.45 0.00 42.27 0 0 0 0 2 Sumathy CBS-Q calculations -799 R3H_SS_OC O_rad_out Cs_H_out_H/NonDeC 300-1500 6.66e+08 1.28 0.00 39.74 0 0 0 0 2 Sumathy CBS-Q calculations -800 R3H_SS_OC O_rad_out Cs_H_out_H/(NonDeC/Cs) 300-1500 2.43e+09 1.17 0.00 39.66 0 0 0 0 2 Sumathy CBS-Q calculations -801 R3H_SS_OC O_rad_out Cs_H_out_H/(NonDeC/Cs/Cs) 300-1500 1.07e+10 0.98 0.00 39.58 0 0 0 0 2 Sumathy CBS-Q calculations -802 R3H_SS_OC O_rad_out Cs_H_out_H/(NonDeC/Cs/Cs/Cs) 300-1500 6.62e+09 1.04 0.00 39.34 0 0 0 0 2 Sumathy CBS-Q calculations -803 R3H_SS_OC O_rad_out Others-Cs_H_out_Cs2 300-1500 4.97e+09 1.01 0.00 38.47 0 0 0 0 2 Sumathy CBS-Q calculations -804 R4H_SSS_OOCsCs O_rad_out Cs_H_out_2H 300-1500 1.99e+11 0.15 0.00 34.21 0 0 0 0 2 Sumathy CBS-Q calculations -805 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_2H 300-1500 6.38e+08 1.06 0.00 33.51 0 0 0 0 2 Sumathy CBS-Q calculations -806 R4H_SSS_OO(Cs/Cs/Cs)Cs O_rad_out Cs_H_out_2H 300-1500 5.06e+08 1.20 0.00 33.53 0 0 0 0 2 Sumathy CBS-Q calculations -807 R4H_SSS_OOCsCs O_rad_out Cs_H_out_H/NonDeC 300-1500 2.00e+08 1.10 0.00 30.09 0 0 0 0 2 -808 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_H/NonDeC 300-1500 9.81e+08 0.88 0.00 29.48 0 0 0 0 2 -809 R4H_SSS_OO(Cs/Cs/Cs)Cs O_rad_out Cs_H_out_H/NonDeC 300-1500 3.53e+09 0.69 0.00 30.11 0 0 0 0 2 -810 R4H_SSS_OOCsCs O_rad_out Others-Cs_H_out_Cs2 300-1500 2.64e+09 0.78 0.00 27.11 0 0 0 0 2 -811 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Others-Cs_H_out_Cs2 300-1500 9.25e+09 0.57 0.00 27.31 0 0 0 0 2 -812 R4H_SSS_OO(Cs/Cs/Cs)Cs O_rad_out Others-Cs_H_out_Cs2 300-1500 4.87e+10 0.35 0.00 26.39 0 0 0 0 2 -813 R5H_SSSS_OOCCC O_rad_out Cs_H_out_2H 300-1500 1.69e+06 1.55 0.00 21.02 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). -814 R5H_SSSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_2H 300-1500 6.78e+06 1.35 0.00 20.84 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). -815 R5H_SSSS_OO(Cs/Cs/Cs)Cs O_rad_out Cs_H_out_2H 300-1500 4.35e+07 1.12 0.00 21.88 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). -816 R5H_SSSS_OOCs(Cs/Cs) O_rad_out Cs_H_out_2H 300-1500 1.41e+07 1.32 0.00 21.50 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). -817 R5H_SSSS_OOCs(Cs/Cs/Cs) O_rad_out Cs_H_out_2H 300-1500 1.09e+08 1.23 0.00 21.62 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). -818 R5H_SSSS_OOCCC O_rad_out Cs_H_out_H/NonDeC 300-1500 8.94e+06 1.26 0.00 18.17 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). -819 R5H_SSSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_H/NonDeC 300-1500 3.38e+10 0.21 0.00 18.50 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). -820 R5H_SSSS_OOCCC O_rad_out Others-Cs_H_out_Cs2 300-1500 3.17e+08 1.15 0.00 15.37 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). -821 R6H_SSSSS_OO O_rad_out Cs_H_out_2H 300-1500 3.69e+05 1.52 0.00 20.05 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). -822 R6H_SSSSS_OO O_rad_out Cs_H_out_H/NonDeC 300-1500 1.62e+06 1.22 0.00 16.60 0 0 0 0 2 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH -823 R6H_SSSSS_OO O_rad_out Others-Cs_H_out_Cs2 300-1500 1.48e+06 1.22 0.00 13.84 0 0 0 0 2 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH -824 R7H_OOCs4 O_rad_out Cs_H_out_2H 300-1500 9.06e+04 1.51 0.00 19.95 0 0 0 0 2 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH -825 R7H_OOCs4 O_rad_out Cs_H_out_H/NonDeC 300-1500 1.37e+06 0.99 0.00 18.17 0 0 0 0 2 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH -826 R7H_OOCs4 O_rad_out Others-Cs_H_out_Cs2 300-1500 5.62e+05 1.09 0.00 14.28 0 0 0 0 2 -827 Others-R2H_S C_rad_out_2H Cs_H_out_H/(CCCOOH) 300-1500 4.07e+09 0.99 0.00 37.33 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). -828 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/(CCCOOH) 300-1500 6.70e+08 1.15 0.00 39.04 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). -829 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_H/(CCCOOH) 300-1500 3.56e+07 1.53 0.00 40.58 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). -830 Others-R2H_S C_rad_out_2H Cs_H_out_H/((C/C)CCOOH) 300-1500 2.83e+11 0.45 0.00 35.92 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). -831 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/((C/C)CCOOH) 300-1500 6.89e+10 0.43 0.00 38.88 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). -832 Others-R2H_S C_rad_out_2H Cs_H_out_H/(CCOOH) 300-1500 5.87e+08 1.28 0.00 36.70 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). -833 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/(CCOOH) 300-1500 1.75e+08 1.29 0.00 37.93 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). -834 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_H/(CCOOH) 300-1500 2.14e+08 1.42 0.00 38.71 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). -835 Others-R2H_S C_rad_out_2H Cs_H_out_H/((C/C)COOH) 300-1500 4.28e+09 1.12 0.00 34.69 0 0 0 0 2 Sumathy's CBS-QB3 calculations. -836 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/((C/C)COOH) 300-1500 3.53e+10 0.68 0.00 37.43 0 0 0 0 2 Sumathy's CBS-QB3 calculations. -837 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)COOH) 300-1500 1.24e+09 1.11 0.00 39.38 0 0 0 0 2 Sumathy's CBS-QB3 calculations. -838 Others-R3H_SS C_rad_out_2H Cs_H_out_H/(CCOOH) 300-1500 6.02e+08 1.11 0.00 36.56 0 0 0 0 2 Sumathy's CBS-QB3 calculations. -839 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/(CCOOH) 300-1500 1.63e+07 1.54 0.00 37.27 0 0 0 0 2 Sumathy's CBS-QB3 calculations. -840 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/(CCOOH) 300-1500 3.13e+05 2.04 0.00 36.64 0 0 0 0 2 Sumathy's CBS-QB3 calculations. -841 Others-R3H_SS C_rad_out_2H Cs_H_out_H/((C/C)COOH) 300-1500 6.95e+09 0.79 0.00 34.71 0 0 0 0 2 Sumathy's CBS-QB3 calculations. -842 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)COOH) 300-1500 3.53e+10 0.68 0.00 37.43 0 0 0 0 2 Sumathy's CBS-QB3 calculations. -843 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)COOH) 300-1500 4.44e+09 0.80 0.00 35.84 0 0 0 0 2 Sumathy's CBS-QB3 calculations. -844 Others-R3H_SS C_rad_out_2H Cs_H_out_H/(COOH) 300-1500 1.51e+08 1.16 0.00 36.24 0 0 0 0 2 Sumathy's CBS-QB3 calculations. -845 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/(COOH) 300-1500 1.37e+07 1.36 0.00 37.15 0 0 0 0 2 -846 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/(COOH) 300-1500 4.08e+06 1.55 0.00 36.68 0 0 0 0 2 -847 Others-R3H_SS C_rad_out_2H Cs_H_out_H/((C/C)OOH) 300-1500 4.69e+09 0.68 0.00 34.81 0 0 0 0 2 -848 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)OOH) 300-1500 5.18e+08 0.87 0.00 36.12 0 0 0 0 2 -849 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)OOH) 300-1500 1.07e+07 1.37 0.00 35.66 0 0 0 0 2 -850 R3H_SS_OC O_rad_out Cs_H_out_H/NonDeO 300-1500 3.00e+08 1.23 0.00 36.85 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -851 R3H_SS_OC O_rad_out Cs_H_out_NDMustO 300-1500 3.00e+08 1.23 0.00 36.85 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -852 R4H_SSS_OOCsCs O_rad_out Cs_H_out_H/NonDeO 300-1500 1.61e+08 1.09 0.00 26.14 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -855 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_H/NonDeO 300-1500 9.20e+08 0.82 0.00 26.28 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -856 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_NDMustO 300-1500 1.18e+11 0.51 0.00 26.20 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -858 R5H_SSSS_OOCCC O_rad_out Cs_H_out_H/NonDeO 300-1500 1.15e+04 2.11 0.00 15.47 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -863 R5H_SSSS_OOCCC O_rad_out Cs_H_out_NDMustO 300-1500 1.90e+07 1.10 0.00 15.40 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -864 R5H_SSSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_H/NonDeO 300-1500 2.29e+08 1.12 0.00 15.38 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -865 R5H_SSSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_NDMustO 300-1500 1.17e+11 0.43 0.00 15.40 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -866 R6H_SSSSS_OO O_rad_out Cs_H_out_H/NonDeO 300-1500 5.49e+02 2.21 0.00 14.38 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -867 R6H_SSSSS_OO O_rad_out Cs_H_out_NDMustO 300-1500 7.23e+04 1.65 0.00 12.02 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -868 R7H_OOCs4 O_rad_out Cs_H_out_H/NonDeO 300-1500 9.33e+05 0.75 0.00 12.82 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -869 R7H_OOCs4 O_rad_out Cs_H_out_NDMustO 300-1500 3.41e+06 1.09 0.00 12.50 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. -870 R4H_SDS C_rad_out_2H Cd_H_out_doubleC 300-1600 1.32e+06 1.62 0.00 44.07 0 0 0 0 3 Sandeep's CBS-QB3 calculations. -871 R4H_SDS Cd_rad_out_double Cs_H_out_2H 300-1600 1.11e+08 1.19 0.00 24.76 0 0 0 0 3 Sandeep's CBS-QB3 calculations. -872 R5H_SMSD C_rad_out_2H Cd_H_out_singleH 300-1600 2.19e+05 1.76 0.00 38.27 0 0 0 0 3 Sandeep's CBS-QB3 calculations. -873 R5H_DSMS Cd_rad_out_singleH Cs_H_out_2H 300-1600 1.36e+05 1.92 0.00 7.90 0 0 0 0 3 Sandeep's CBS-QB3 calculations. -874 R3H_SD C_rad_out_2H Cd_H_out_singleDe 300-1600 1.59e+07 1.46 0.00 66.32 0 0 0 0 3 Sandeep's CBS-QB3 calculations. -875 R3H_DS Cd_rad_out_singleDe Cs_H_out_2H 300-1600 1.28e+09 1.05 0.00 46.15 0 0 0 0 3 Sandeep's CBS-QB3 calculations. -876 R4H_SDS O_rad_out Cs_H_out_H/NonDeC 600-2000 1.11e+06 1.78 0.00 27.18 *3 0 0 2 3 MHS CBS-QB3 calculations. -877 R5H_SSSD O_rad_out Cd_H_out_singleH 600-2000 1.23e+06 1.55 0.00 26.64 *3 0 0 2 3 MRH CBS-QB3 calculations w/1d h.r. corrections -8441 R4H_SSS C_rad_out_2H Cs_H_out_H/(COOH) 300-1500 8.73e+06 1.13 0.00 18.93 0 0 0 0 2 -8451 R4H_SSS C_rad_out_H/NonDeC Cs_H_out_H/(COOH) 300-1500 6.95e+05 1.38 0.00 19.67 0 0 0 0 2 -8461 R4H_SSS Others-C_rad_out_Cs2 Cs_H_out_H/(COOH) 300-1500 1.74e+04 1.89 0.00 18.51 0 0 0 0 2 -8471 R4H_SSS C_rad_out_2H Cs_H_out_H/((C/C)OOH) 300-1500 1.09e+09 0.55 0.00 17.43 0 0 0 0 2 -8481 R4H_SSS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)OOH) 300-1500 7.86e+07 0.84 0.00 15.38 0 0 0 0 2 -8491 R4H_SSS Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)OOH) 300-1500 1.05e+06 1.39 0.00 16.19 0 0 0 0 2 +// #690 has a conflict of the name and the catogery in sumathy's original excel "file," should ask her about it. Cath and "Jing," 3/7/2028 +// make change of "#673," "#675," #676 according to sumathy's "correction," "JS," 3/8/2026 + +// Catherine Wijaya Thesis, pg 133, 159. + +//f25_intra_H_migration +//No RnH Y_rad_out XH_out Temp A n Alpha E DA DN DAlpha DE Rank Comments +614 RnH Y_rad_out XH_out 300-1500 1.00E+10 0 0 25.00 0 0 0 0 0 default +615 R2H_S C_rad_out_single Cs_H_out_2H 300-1500 5.48E+08 1.62 0 38.76 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. +616 R2H_S C_rad_out_single Cs_H_out_1H 300-1500 9.59E+08 1.39 0 39.70 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. +617 R3H_SS C_rad_out_single Cs_H_out_2H 300-1500 1.39E+09 0.98 0 33.76 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. +618 R3H_SS C_rad_out_single Cs_H_out_1H 300-1500 1.76E+09 0.76 0 34.70 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. +619 R4H_SSS C_rad_out_single Cs_H_out_2H 300-1500 2.54E+09 0.35 0 19.76 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. +620 R4H_SSS C_rad_out_single Cs_H_out_1H 300-1500 3.22E+09 0.13 0 20.70 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. +621 R4H_SSS C_rad_out_single Cs_H_out_noH 300-1500 1.86E+10 0.58 0 26.19 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. +622 R5H_SSSS C_rad_out_single Cs_H_out_2H 300-1500 4.28E+11 -1.05 0 11.76 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. +623 R5H_SSSS C_rad_out_single Cs_H_out_1H 300-1500 1.36E+10 -0.66 0 14.28 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. +624 R4H_SSS O_rad_out Cs_H_out_2H 300-1500 1.00E+11 0 0 29.40 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. +625 R4H_SSS O_rad_out Cs_H_out_1H 300-1500 1.00E+11 0 0 26.85 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. +626 R4H_SSS O_rad_out Cs_H_out_noH 300-1500 1.00E+11 0 0 24.10 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. +627 R5H_SSSS O_rad_out Cs_H_out_2H 300-1500 1.25E+10 0 0 24.40 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. +628 R5H_SSSS O_rad_out Cs_H_out_1H 300-1500 1.25E+10 0 0 20.85 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. +629 R5H_SSSS O_rad_out Cs_H_out_noH 300-1500 1.25E+10 0 0 19.10 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. +630 R6H_SSSSS O_rad_out Cs_H_out_2H 300-1500 1.56E+09 0 0 22.35 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. +631 R6H_SSSSS O_rad_out Cs_H_out_1H 300-1500 1.56E+09 0 0 19.05 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. +632 R6H_SSSSS O_rad_out Cs_H_out_noH 300-1500 1.56E+09 0 0 17.05 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. +633 R7H O_rad_out Cs_H_out_2H 300-1500 1.95E+08 0 0 25.55 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. +634 R7H O_rad_out Cs_H_out_1H 300-1500 1.95E+08 0 0 25.55 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. +635 R7H O_rad_out Cs_H_out_noH 300-1500 1.95E+08 0 0 25.55 0 0 0 0 5 Curran's estimstion [8] in his reaction type 12 RO2 isomerization. + +// Beginning of list of reactions calculated by Sumathy + +636 R2H_S C_rad_out_2H Cs_H_out_2H 300-1500 4.45E+09 1.12 0 38.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +637 R2H_S C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 8.10E+08 1.32 0 40.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +638 R2H_S C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 9.69E+09 0.89 0 35.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +639 R2H_S C_rad_out_Cs2 Cs_H_out_2H 300-1500 8.12E+07 1.66 0 40.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +640 R2H_S C_rad_out_2H Cs_H_out_Cs2 300-1500 4.04E+10 0.64 0 33.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +641 R2H_S C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 1.28E+10 0.97 0 38.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +642 R2H_S C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 3.38E+09 0.88 0 38.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +643 R2H_S C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 7.25E+10 0.6 0 36.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +644 R2H_S C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 1.12E+09 1.19 0 39.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +645 R2H_S Cd_rad_out_double Cs_H_out_2H 300-1500 2.44E+09 1.12 0 41.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +646 R2H_S C_rad_out_2H Cd_H_out_doubleC 300-1500 2.68E+11 0.63 0 62.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +647 R2H_S Cd_rad_out_double Cs_H_out_H/OneDe 300-1500 7.24E+09 0.82 0 37.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +648 R2H_S C_rad_out_H/OneDe Cd_H_out_doubleC 300-1500 9.38E+10 0.71 0 62.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +649 R2H_S Cd_rad_out_double Cs_H_out_OneDe 300-1500 1.67E+10 0.79 0 35.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +650 R2H_S C_rad_out_OneDe/Cs Cd_H_out_doubleC 300-1500 1.03E+09 1.31 0 62.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +651 R2H_S C_rad_out_H/OneDe Cs_H_out_2H 300-1500 2.06E+09 1.22 0 47.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +652 R2H_S C_rad_out_2H Cs_H_out_H/OneDe 300-1500 1.41E+08 1.28 0 27.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +653 R2H_S C_rad_out_H/OneDe Cs_H_out_H/NonDeC 300-1500 3.45E+10 0.75 0 45.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +654 R2H_S C_rad_out_H/NonDeC Cs_H_out_H/OneDe 300-1500 8.41E+09 0.35 0 29.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +655 R2H_S C_rad_out_H/OneDe Cs_H_out_Cs2 300-1500 1.01E+12 0.33 0 42.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +656 R2H_S C_rad_out_Cs2 Cs_H_out_H/OneDe 300-1500 1.47E+08 1.27 0 30.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +657 R2H_S C_rad_out_OneDe/Cs Cs_H_out_2H 300-1500 7.69E+08 1.31 0 48.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +658 R2H_S C_rad_out_2H Cs_H_out_OneDe 300-1500 4.89E+09 0.81 0 25.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +659 R2H_S C_rad_out_OneDe/Cs Cs_H_out_H/NonDeC 300-1500 2.13E+10 0.77 0 46.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +660 R2H_S C_rad_out_H/NonDeC Cs_H_out_OneDe 300-1500 8.83E+10 0.3 0 29.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +661 R2H_S C_rad_out_OneDe/Cs Cs_H_out_Cs2 300-1500 3.62E+13 -0.14 0 44.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +662 R2H_S C_rad_out_Cs2 Cs_H_out_OneDe 300-1500 8.20E+09 0.65 0 31.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +663 R2H_D Cd_rad_out_singleH Cd_H_out_singleH 300-1500 7.28E+10 0.86 0 45.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +664 R2H_D Cd_rad_out_singleH Cd_H_out_singleNd 300-1500 3.24E+11 0.73 0 42.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +665 R2H_D Cd_rad_out_singleNd Cd_H_out_singleH 300-1500 1.62E+11 0.8 0 47.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +666 R2H_D Cd_rad_out_singleNd Cd_H_out_singleNd 300-1500 3.94E+11 0.69 0 44.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +667 R2H_S C_rad_out_Cs2_cy3 Cs_H_out_2H 300-1500 4.58E+09 1.08 0 40.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +668 R2H_S C_rad_out_2H Cs_H_out_Cs2_cy3 300-1500 1.14E+10 0.81 0 46.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +669 R2H_S C_rad_out_Cs2_cy3 Cs_H_out_H/NonDeC 300-1500 6.33E+10 0.65 0 38.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +670 R2H_S C_rad_out_H/NonDeC Cs_H_out_Cs2_cy3 300-1500 2.74E+09 0.98 0 46.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +671 R2H_S C_rad_out_Cs2_cy3 Cs_H_out_Cs2 300-1500 5.90E+11 0.36 0 35.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +672 R2H_S C_rad_out_Cs2 Cs_H_out_Cs2_cy3 300-1500 1.44E+08 1.39 0 47.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +673 R2H_S C_rad_out_2H Cs_H_out_Cs2_cy4 300-1500 9.75E+09 0.98 0 36.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +674 R2H_S C_rad_out_Cs2_cy4 Cs_H_out_2H 300-1500 7.44E+08 1.2 0 41.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +675 R2H_S C_rad_out_H/NonDeC Cs_H_out_Cs2_cy4 300-1500 5.64E+09 1 0 38.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +676 R2H_S C_rad_out_Cs2_cy4 Cs_H_out_H/NonDeC 300-1500 6.56E+09 0.81 0 39.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +677 R2H_S C_rad_out_Cs2 Cs_H_out_Cs2_cy4 300-1500 9.31E+08 1.21 0 38.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +678 R2H_S C_rad_out_Cs2_cy4 Cs_H_out_Cs2 300-1500 4.86E+10 0.58 0 38.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +679 R2H_S C_rad_out_Cs2_cy5 Cs_H_out_2H 300-1500 1.07E+09 1.19 0 42.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +680 R2H_S C_rad_out_2H Cs_H_out_Cs2_cy5 300-1500 3.35E+09 0.99 0 33.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +681 R2H_S C_rad_out_H/NonDeC Cs_H_out_Cs2_cy5 300-1500 3.29E+09 0.89 0 36.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +682 R2H_S C_rad_out_Cs2_cy5 Cs_H_out_H/NonDeC 300-1500 1.08E+10 0.81 0 41.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +683 R2H_S C_rad_out_Cs2 Cs_H_out_Cs2_cy5 300-1500 7.48E+07 1.45 0 37.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +684 R2H_S C_rad_out_Cs2_cy5 Cs_H_out_Cs2 300-1500 1.24E+11 1.47 0 39.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +685 R2H_S_cy3 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 2.25E+11 0.6 0 44.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +686 R2H_S_cy3 C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 1.72E+12 0.37 0 41.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +687 R2H_S_cy3 C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 5.69E+11 0.51 0 43.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +688 R2H_S_cy4 C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 1.56E+12 0.24 0 39.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +689 R2H_S_cy4 C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 1.49E+10 0.79 0 42.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +//690. R2H_S_cy4 C_rad_out_ Cs_H_out_ 300-1500 2.38E+11 0.5 0 40.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +691 R2H_S_cy5 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 1.71E+11 0.61 0 41.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +692 R2H_S_cy5 C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 3.72E+12 0.26 0 39.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +693 R2H_S_cy5 C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 5.88E+11 0.51 0 41.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +694 R3H_SS C_rad_out_2H Cs_H_out_2H 300-1500 5.76E+08 1.17 0 36.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +695 R3H_SS C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 5.90E+09 0.82 0 35.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +696 R3H_SS C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 1.19E+08 1.32 0 38.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +697 R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 5.50E+08 1.01 0 36.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +698 R3H_SS C_rad_out_2H Cs_H_out_Cs2 300-1500 2.25E+10 0.66 0 32.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +699 R3H_SS C_rad_out_Cs2 Cs_H_out_2H 300-1500 3.89E+06 1.77 0 37.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +700 R3H_SS C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 7.27E+09 0.66 0 34.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +701 R3H_SS C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 1.71E+07 1.41 0 36.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +702 R3H_SS C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 6.78E+08 1 0 35.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +703 R3H_DS Cd_rad_out_singleH Cs_H_out_2H 300-1500 5.10E+09 0.97 0 37.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +// Aaron Vandeputte 2013 Definitely wrong compare with 706 and 708, replaced by BMK/cbsb7 rate coefficients +//704 R3H_SD C_rad_out_2H Cd_H_out_singleH 300-1500 2.11E+11 0.58 0 38.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +704 R3H_SD C_rad_out_2H Cd_H_out_singleH 300-1500 4.76E+03 2.82 0 57.1 0 0 0 0 2 calculated BMK/cbsb7 Aaron Vandeputte +705 R3H_DS Cd_rad_out_singleH Cs_H_out_H/NonDeC 300-1500 9.23E+09 0.74 0 34.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +706 R3H_SD C_rad_out_H/NonDeC Cd_H_out_singleH 300-1500 4.16E+10 0.77 0 64.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +707 R3H_DS Cd_rad_out_singleH Cs_H_out_Cs2 300-1500 6.04E+10 0.59 0 32.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +708 R3H_SD C_rad_out_Cs2 Cd_H_out_singleH 300-1500 8.53E+08 1.27 0 63.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +709 R3H_DS Cd_rad_out_singleNd Cs_H_out_2H 300-1500 2.58E+09 1.08 0 38.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +710 R3H_SD C_rad_out_2H Cd_H_out_singleNd 300-1500 1.91E+11 0.63 0 61.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +711 R3H_DS Cd_rad_out_singleNd Cs_H_out_H/NonDeC 300-1500 5.91E+09 0.86 0 35.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +712 R3H_SD C_rad_out_H/NonDeC Cd_H_out_singleNd 300-1500 3.96E+10 0.83 0 61.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +713 R3H_DS Cd_rad_out_singleNd Cs_H_out_Cs2 300-1500 8.05E+09 0.86 0 33.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +714 R3H_SD C_rad_out_Cs2 Cd_H_out_singleNd 300-1500 6.05E+10 0.79 0 61.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +715 R3H_SS Cd_rad_out_double Cs_H_out_2H 300-1500 7.68E+08 1.24 0 36.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +716 R3H_SS C_rad_out_2H Cd_H_out_doubleC 300-1500 3.24E+08 1.14 0 41.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +717 R3H_SS Cd_rad_out_double Cs_H_out_H/NonDeC 300-1500 1.66E+09 0.99 0 33.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +718 R3H_SS C_rad_out_H/NonDeC Cd_H_out_doubleC 300-1500 3.37E+07 1.41 0 42.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +719 R3H_SS Cd_rad_out_double Cs_H_out_Cs2 300-1500 1.10E+10 0.78 0 31.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +720 R3H_SS C_rad_out_Cs2 Cd_H_out_doubleC 300-1500 3.50E+06 1.68 0 42.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +721 R3H_SS_2Cd C_rad_out_2H Cs_H_out_2H 300-1500 3.93E+09 1.26 0 52.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +722 R3H_SS_2Cd C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 4.20E+10 0.82 0 49.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +723 R3H_SS_2Cd C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 5.64E+08 1.47 0 53.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +724 R3H_SS_2Cd C_rad_out_2H Cs_H_out_Cs2 300-1500 1.43E+11 0.65 0 47.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +725 R3H_SS_2Cd C_rad_out_Cs2 Cs_H_out_2H 300-1500 7.12E+07 1.72 0 51.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +726 R3H_SS_2Cd C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 1.21E+10 0.91 0 49.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +727 R3H_SS_2Cd C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 3.46E+10 0.76 0 47.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +728 R3H_SS_2Cd C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 6.14E+10 0.8 0 48.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +729 R3H_SS_2Cd C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 1.76E+09 1.18 0 43.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +730 R3H_SS C_rad_out_H/OneDe Cs_H_out_2H 300-1500 3.80E+09 0.99 0 48.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +731 R3H_SS C_rad_out_2H Cs_H_out_H/OneDe 300-1500 1.66E+08 1.1 0 29.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +732 R3H_SS C_rad_out_H/OneDe Cs_H_out_H/NonDeC 300-1500 6.77E+09 0.74 0 46.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +733 R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/OneDe 300-1500 3.41E+09 0.73 0 30.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +734 R3H_SS C_rad_out_H/OneDe Cs_H_out_Cs2 300-1500 9.06E+10 0.44 0 43.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +735 R3H_SS C_rad_out_Cs2 Cs_H_out_H/OneDe 300-1500 6.40E+06 1.56 0 30.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +736 R3H_SS_12cy3 C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 2.62E+10 0.69 0 35.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +737 R3H_SS_23cy3 C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 1.04E+10 0.71 0 34.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +738 R3H_SS_12cy3 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 3.16E+11 0.26 0 33.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +739 R3H_SS_23cy3 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 5.63E+08 1.01 0 45.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +740 R3H_SS_12cy3 C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 2.26E+13 0.26 0 32.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +741 R3H_SS_23cy3 C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 2.68E+07 1.42 0 46.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +742 R3H_SS C_rad_out_Cs2_cy3 Cs_H_out_2H 300-1500 1.78E+09 1.04 0 36.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +743 R3H_SS C_rad_out_2H Cs_H_out_Cs2_cy3 300-1500 9.72E+09 0.78 0 39.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +744 R3H_SS C_rad_out_Cs2_cy3 Cs_H_out_H/NonDeC 300-1500 3.39E+09 0.77 0 33.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +745 R3H_SS C_rad_out_H/NonDeC Cs_H_out_Cs2_cy3 300-1500 1.73E+08 1.14 0 40.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +746 R3H_SS C_rad_out_Cs2_cy3 Cs_H_out_Cs2 300-1500 9.08E+10 0.36 0 31.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +747 R3H_SS C_rad_out_Cs2 Cs_H_out_Cs2_cy3 300-1500 3.86E+06 1.65 0 0.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +748 R3H_SS_12cy4 C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 2.90E+10 0.57 0 39.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +749 R3H_SS_23cy4 C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 3.43E+09 0.93 0 38.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +750 R3H_SS_12cy4 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 1.90E+11 0.27 0 37.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +751 R3H_SS_23cy4 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 2.59E+08 1.2 0 39.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +752 R3H_SS_12cy4 C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 1.63E+12 -0.04 0 37.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +753 R3H_SS_23cy4 C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 2.19E+07 1.55 0 40.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +754 R3H_SS C_rad_out_Cs2_cy4 Cs_H_out_2H 300-1500 1.08E+08 1.25 0 39.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +755 R3H_SS C_rad_out_2H Cs_H_out_Cs2_cy4 300-1500 5.09E+09 0.84 0 34.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +756 R3H_SS C_rad_out_Cs2_cy4 Cs_H_out_H/NonDeC 300-1500 3.05E+08 0.99 0 37.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +757 R3H_SS C_rad_out_H/NonDeC Cs_H_out_Cs2_cy4 300-1500 5.69E+08 0.97 0 35.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +758 R3H_SS C_rad_out_Cs2_cy4 Cs_H_out_Cs2 300-1500 8.20E+09 0.54 0 35.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +759 R3H_SS C_rad_out_Cs2 Cs_H_out_Cs2_cy4 300-1500 3.49E+07 1.38 0 35.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +760 R3H_SS_12cy5 C_rad_out_H/NonDeC Cs_H_out_2H 300-1500 6.85E+10 0.6 0 40.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +761 R3H_SS_23cy5 C_rad_out_2H Cs_H_out_H/NonDeC 300-1500 1.25E+09 0.99 0 34.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +762 R3H_SS_12cy5 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 3.67E+11 0.29 0 38.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +763 R3H_SS_23cy5 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 2.42E+08 1.14 0 36.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +764 R3H_SS_12cy5 C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 9.42E+11 0.12 0 37.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +765 R3H_SS_23cy5 C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 1.58E+06 1.78 0 39.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +766 R3H_SS C_rad_out_Cs2_cy5 Cs_H_out_2H 300-1500 3.14E+08 1.26 0 41.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +767 R3H_SS C_rad_out_2H Cs_H_out_Cs2_cy5 300-1500 6.90E+09 0.82 0 32.90 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +768 R3H_SS C_rad_out_Cs2_cy5 Cs_H_out_H/NonDeC 300-1500 4.25E+08 1.01 0 39.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +769 R3H_SS C_rad_out_H/NonDeC Cs_H_out_Cs2_cy5 300-1500 7.50E+08 0.9 0 34.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +770 R3H_SS C_rad_out_Cs2_cy5 Cs_H_out_Cs2 300-1500 1.97E+10 0.46 0 37.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +771 R3H_SS C_rad_out_Cs2 Cs_H_out_Cs2_cy5 300-1500 2.21E+08 1.04 0 34.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +772 R3H_SS_12cy3 C_rad_out_Cs2 Cs_H_out_2H 300-1500 8.64E+09 0.84 0 6.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +773 R3H_SS_23cy3 C_rad_out_2H Cs_H_out_Cs2 300-1500 5.02E+10 0.56 0 42.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +774 R3H_SS_12cy3 C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 1.22E+11 0.4 0 34.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +775 R3H_SS_23cy3 C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 4.34E+09 0.81 0 43.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +776 R3H_SS_12cy3 C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 2.72E+12 -0.04 0 33.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +777 R3H_SS_23cy3 C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 1.61E+08 1.26 0 42.00 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +778 R3H_SS_13cy4 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 1.78E+11 0.29 0 54.30 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +779 R3H_SS_13cy4 C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 2.48E+10 0.6 0 54.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +780 R3H_SS_13cy4 C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 2.66E+12 0 0 51.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +781 R3H_SS_13cy4 C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 3.55E+11 0.37 0 51.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +782 R3H_SS_13cy5 C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 1.36E+11 0.46 0 47.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +783 R3H_SS_13cy5 C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 5.72E+09 0.86 0 47.20 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +784 R3H_SS_13cy5 C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 1.10E+12 0.23 0 44.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +785 R3H_SS_13cy5 C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 6.07E+10 0.62 0 43.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +786 R3H_SS_12cy5 C_rad_out_Cs2 Cs_H_out_2H 300-1500 1.84E+09 1.05 0 41.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +787 R3H_SS_23cy5 C_rad_out_2H Cs_H_out_Cs2 300-1500 4.51E+09 0.86 0 33.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +788 R3H_SS_12cy5 C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 5.04E+09 0.74 0 38.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +789 R3H_SS_23cy5 C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 1.95E+09 0.88 0 35.10 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +790 R3H_SS_12cy5 C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 1.44E+10 0.74 0 37.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +791 R3H_SS_23cy5 C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 2.85E+07 1.46 0 36.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +792 R3H_SS_12cy4 C_rad_out_Cs2 Cs_H_out_2H 300-1500 8.28E+08 1.07 0 40.70 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +793 R3H_SS_23cy4 C_rad_out_2H Cs_H_out_Cs2 300-1500 1.93E+10 0.75 0 36.50 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +794 R3H_SS_12cy4 C_rad_out_Cs2 Cs_H_out_H/NonDeC 300-1500 4.41E+09 0.77 0 38.80 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +795 R3H_SS_23cy4 C_rad_out_H/NonDeC Cs_H_out_Cs2 300-1500 1.96E+09 0.96 0 38.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +796 R3H_SS_12cy4 C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 2.37E+10 0.62 0 37.60 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +797 R3H_SS_23cy4 C_rad_out_Cs2 Cs_H_out_Cs2 300-1500 4.96E+07 1.46 0 39.40 0 0 0 0 2 Sumathy B3LYP/CCPVDZ calculations +798 R3H_SS_OOCs O_rad_out Cs_H_out_2H 300-1500 4.71E+08 1.45 0 42.27 0 0 0 0 2 Sumathy CBS-Q calculations +799 R3H_SS_OOCs O_rad_out Cs_H_out_H/NonDeC 300-1500 6.66E+08 1.28 0 39.74 0 0 0 0 2 Sumathy CBS-Q calculations +800 R3H_SS_OOCs O_rad_out Cs_H_out_H/(NonDeC/Cs) 300-1500 2.43E+09 1.17 0 39.66 0 0 0 0 2 Sumathy CBS-Q calculations +801 R3H_SS_OOCs O_rad_out Cs_H_out_H/(NonDeC/Cs/Cs) 300-1500 1.07E+10 0.98 0 39.58 0 0 0 0 2 Sumathy CBS-Q calculations +802 R3H_SS_OOCs O_rad_out Cs_H_out_H/(NonDeC/Cs/Cs/Cs) 300-1500 6.62E+09 1.04 0 39.34 0 0 0 0 2 Sumathy CBS-Q calculations +803 R3H_SS_OOCs O_rad_out Cs_H_out_Cs2 300-1500 4.97E+09 1.01 0 38.47 0 0 0 0 2 Sumathy CBS-Q calculations +804 R4H_SSS_OOCsCs O_rad_out Cs_H_out_2H 300-1500 1.99E+11 0.15 0 34.21 0 0 0 0 2 Sumathy CBS-Q calculations +805 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_2H 300-1500 6.38E+08 1.06 0 33.51 0 0 0 0 2 Sumathy CBS-Q calculations +806 R4H_SSS_OO(Cs/Cs/Cs)Cs O_rad_out Cs_H_out_2H 300-1500 5.06E+08 1.20 0 33.53 0 0 0 0 2 Sumathy CBS-Q calculations + +807 R4H_SSS_OOCsCs O_rad_out Cs_H_out_H/NonDeC 300-1500 2.00E+08 1.10 0 30.09 0 0 0 0 2 +808 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_H/NonDeC 300-1500 9.81E+08 0.88 0 29.48 0 0 0 0 2 +809 R4H_SSS_OO(Cs/Cs/Cs)Cs O_rad_out Cs_H_out_H/NonDeC 300-1500 3.53E+09 0.69 0 30.11 0 0 0 0 2 +810 R4H_SSS_OOCsCs O_rad_out Cs_H_out_Cs2 300-1500 2.64E+09 0.78 0 27.11 0 0 0 0 2 +811 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_Cs2 300-1500 9.25E+09 0.57 0 27.31 0 0 0 0 2 +812 R4H_SSS_OO(Cs/Cs/Cs)Cs O_rad_out Cs_H_out_Cs2 300-1500 4.87E+10 0.35 0 26.39 0 0 0 0 2 +813 R5H_SSSS_OOCCC O_rad_out Cs_H_out_2H 300-1500 1690000 1.55 0 21.02 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). +814 R5H_SSSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_2H 300-1500 6780000 1.35 0 20.84 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). +815 R5H_SSSS_OO(Cs/Cs/Cs)Cs O_rad_out Cs_H_out_2H 300-1500 4.35E+07 1.12 0 21.88 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). +816 R5H_SSSS_OOCs(Cs/Cs) O_rad_out Cs_H_out_2H 300-1500 1.41E+07 1.32 0 21.50 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). +817 R5H_SSSS_OOCs(Cs/Cs/Cs) O_rad_out Cs_H_out_2H 300-1500 1.09E+08 1.23 0 21.62 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). +818 R5H_SSSS_OOCCC O_rad_out Cs_H_out_H/NonDeC 300-1500 8.94E+06 1.26 0 18.17 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). +819 R5H_SSSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_H/NonDeC 300-1500 3.38E+10 0.21 0 18.50 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). +820 R5H_SSSS_OOCCC O_rad_out Cs_H_out_Cs2 300-1500 31.74E+07 1.15 0 15.37 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). +821 R6H_SSSSS_OO O_rad_out Cs_H_out_2H 300-1500 3.69E+05 1.52 0 20.05 0 0 0 0 2 CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). +822 R6H_SSSSS_OO O_rad_out Cs_H_out_H/NonDeC 300-1500 1.62E+06 1.22 0 16.60 0 0 0 0 2 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +823 R6H_SSSSS_OO O_rad_out Cs_H_out_Cs2 300-1500 1.48E+06 1.22 0 13.84 0 0 0 0 2 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +824 R7H_OOCs4 O_rad_out Cs_H_out_2H 300-1500 9.06E+04 1.51 0 19.95 0 0 0 0 2 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +825 R7H_OOCs4 O_rad_out Cs_H_out_H/NonDeC 300-1500 1.37E+06 0.99 0 18.17 0 0 0 0 2 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH +826 R7H_OOCs4 O_rad_out Cs_H_out_Cs2 300-1500 5.62E+05 1.09 0 14.28 0 0 0 0 2 + +//827 R2H_S C_rad_out_2H Cs_H_out_H/(CCCOOH) 300-1500 4.07E+09 0.99 0 37.33 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). +//828 R2H_S C_rad_out_H/NonDeC Cs_H_out_H/(CCCOOH) 300-1500 6.70E+08 1.15 0 39.04 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). +//829 R2H_S C_rad_out_Cs2 Cs_H_out_H/(CCCOOH) 300-1500 3.56E+07 1.53 0 40.58 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). +//830 R2H_S C_rad_out_2H Cs_H_out_H/((C/C)CCOOH) 300-1500 2.83E+11 0.45 0 35.92 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). +//831 R2H_S C_rad_out_H/NonDeC Cs_H_out_H/((C/C)CCOOH) 300-1500 6.89E+10 0.43 0 38.88 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). +//832 R2H_S C_rad_out_2H Cs_H_out_H/(CCOOH) 300-1500 5.87E+08 1.28 0 36.70 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). +//833 R2H_S C_rad_out_H/NonDeC Cs_H_out_H/(CCOOH) 300-1500 1.75E+08 1.29 0 37.93 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). +//834 R2H_S C_rad_out_Cs2 Cs_H_out_H/(CCOOH) 300-1500 2.14E+08 1.42 0 38.71 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). +//835 R2H_S C_rad_out_2H Cs_H_out_H/((C/C)COOH) 300-1500 4.28E+09 1.12 0 34.69 0 0 0 0 2 Sumathy's CBS-QB3 calculations. +//836 R2H_S C_rad_out_H/NonDeC Cs_H_out_H/((C/C)COOH) 300-1500 3.53E+10 0.68 0 37.43 0 0 0 0 2 Sumathy's CBS-QB3 calculations. +//837 R2H_S C_rad_out_Cs2 Cs_H_out_H/((C/C)COOH) 300-1500 1.24E+09 1.11 0 39.38 0 0 0 0 2 Sumathy's CBS-QB3 calculations. +//838 R3H_SS C_rad_out_2H Cs_H_out_H/(CCOOH) 300-1500 6.02E+08 1.11 0 36.56 0 0 0 0 2 Sumathy's CBS-QB3 calculations. +//839 R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/(CCOOH) 300-1500 1.63E+07 1.54 0 37.27 0 0 0 0 2 Sumathy's CBS-QB3 calculations. +//840 R3H_SS C_rad_out_Cs2 Cs_H_out_H/(CCOOH) 300-1500 3.13E+05 2.04 0 36.64 0 0 0 0 2 Sumathy's CBS-QB3 calculations. +//841 R3H_SS C_rad_out_2H Cs_H_out_H/((C/C)COOH) 300-1500 6.95E+09 0.79 0 34.71 0 0 0 0 2 Sumathy's CBS-QB3 calculations. +//842 R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)COOH) 300-1500 3.53E+10 0.68 0 37.43 0 0 0 0 2 Sumathy's CBS-QB3 calculations. +//843 R3H_SS C_rad_out_Cs2 Cs_H_out_H/((C/C)COOH) 300-1500 4.44E+09 0.8 0 35.84 0 0 0 0 2 Sumathy's CBS-QB3 calculations. +//844 R3H_SS C_rad_out_2H Cs_H_out_H/(COOH) 300-1500 1.51E+08 1.16 0 36.24 0 0 0 0 2 Sumathy's CBS-QB3 calculations. +//845 R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/(COOH) 300-1500 1.37E+07 1.36 0 37.15 0 0 0 0 2 +//846 R3H_SS C_rad_out_Cs2 Cs_H_out_H/(COOH) 300-1500 4.08E+06 1.55 0 36.68 0 0 0 0 2 +//847 R3H_SS C_rad_out_2H Cs_H_out_H/((C/C)OOH) 300-1500 4.69E+09 0.68 0 34.81 0 0 0 0 2 +//848 R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)OOH) 300-1500 5.18E+08 0.87 0 36.12 0 0 0 0 2 +//849 R3H_SS C_rad_out_Cs2 Cs_H_out_H/((C/C)OOH) 300-1500 1.07E+07 1.37 0 35.66 0 0 0 0 2 +//8441 R4H_SSS C_rad_out_2H Cs_H_out_H/(COOH) 300-1500 8.73E+06 1.13 0 18.93 0 0 0 0 2 +//8451 R4H_SSS C_rad_out_H/NonDeC Cs_H_out_H/(COOH) 300-1500 6.95E+05 1.38 0 19.67 0 0 0 0 2 +//8461 R4H_SSS C_rad_out_Cs2 Cs_H_out_H/(COOH) 300-1500 1.74E+04 1.89 0 18.51 0 0 0 0 2 +//8471 R4H_SSS C_rad_out_2H Cs_H_out_H/((C/C)OOH) 300-1500 1.09E+09 0.55 0 17.43 0 0 0 0 2 +//8481 R4H_SSS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)OOH) 300-1500 7.86E+07 0.84 0 15.38 0 0 0 0 2 +//8491 R4H_SSS C_rad_out_Cs2 Cs_H_out_H/((C/C)OOH) 300-1500 1.05E+06 1.39 0 16.19 0 0 0 0 2 + +//From 850 to 869 added by Sandeep. The rate rules are from DFT/CBSB7 level of calculations. + +850 R3H_SS_OOCs O_rad_out Cs_H_out_H/NonDeO 300-1500 3.00e8 1.23 0 36.85 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +851 R3H_SS_OOCs O_rad_out Cs_H_out_NDMustO 300-1500 3.00e8 1.23 0 36.85 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +852 R4H_SSS_OOCsCs O_rad_out Cs_H_out_H/NonDeO 300-1500 1.61e8 1.09 0 26.14 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +855 R4H_SSS_OOCsCs O_rad_out Cs_H_out_NDMustO 300-1500 5.29e9 0.75 0 24.82 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +855 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_H/NonDeO 300-1500 9.20e8 0.82 0 26.28 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +856 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_NDMustO 300-1500 1.18e11 0.51 0 26.20 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +858 R5H_SSSS_OOCCC O_rad_out Cs_H_out_H/NonDeO 300-1500 1.15e4 2.11 0 15.47 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +863 R5H_SSSS_OOCCC O_rad_out Cs_H_out_NDMustO 300-1500 1.9e7 1.1 0 15.40 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +864 R5H_SSSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_H/NonDeO 300-1500 2.29e8 1.12 0 15.38 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +865 R5H_SSSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_NDMustO 300-1500 1.17e11 0.43 0 15.40 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +866 R6H_SSSSS_OO O_rad_out Cs_H_out_H/NonDeO 300-1500 5.49e2 2.21 0 14.38 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +867 R6H_SSSSS_OO O_rad_out Cs_H_out_NDMustO 300-1500 7.23e4 1.65 0 12.02 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. + +//// rwest 2008/10/22: these commented out because functional group R6H_SSSSS_(Cs/Cs)OO is not recognised +//867 R6H_SSSSS_(Cs/Cs)OO O_rad_out Cs_H_out_H/NonDeO 300-1500 1.6e4 1.89 0 14.38 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +//867 R6H_SSSSS_(Cs/Cs)OO O_rad_out Cs_H_out_NDMustO 300-1500 1.03e5 1.26 0 12.02 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +868 R7H_OOCs4 O_rad_out Cs_H_out_H/NonDeO 300-1500 9.33e5 0.75 0 12.82 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +869 R7H_OOCs4 O_rad_out Cs_H_out_NDMustO 300-1500 3.41e6 1.09 0 12.50 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations. +//From 870 to 875 added by sandeep based on the work done on 1,3-hexadiene chemistry cbs-qb3 +870 R4H_SDS C_rad_out_2H Cd_H_out_doubleC 300-1600 1.32E+06 1.6229 0 44.071 0 0 0 0 3 Sandeep's CBS-QB3 calculations. +871 R4H_SDS Cd_rad_out_double Cs_H_out_2H 300-1600 1.11E+08 1.1915 0 24.7623 0 0 0 0 3 Sandeep's CBS-QB3 calculations. +872 R5H_SMSD C_rad_out_2H Cd_H_out_singleH 300-1600 2.19E+05 1.7613 0 38.275 0 0 0 0 3 Sandeep's CBS-QB3 calculations. +873 R5H_DSMS Cd_rad_out_singleH Cs_H_out_2H 300-1600 1.36E+05 1.9199 0 7.8968 0 0 0 0 3 Sandeep's CBS-QB3 calculations. +874 R3H_SD C_rad_out_2H Cd_H_out_singleDe 300-1600 1.59E+07 1.4638 0 66.3163 0 0 0 0 3 Sandeep's CBS-QB3 calculations. +875 R3H_DS Cd_rad_out_singleDe Cs_H_out_2H 300-1600 1283712039 1.0541 0 46.1467 0 0 0 0 3 Sandeep's CBS-QB3 calculations. +876 R4H_SDS O_rad_out Cs_H_out_H/NonDeC 600-2000 1.11E+06 1.78 0 27.18 *3 0 0 2 3 MHS CBS-QB3 calculations. +877 R5H_SSSD O_rad_out Cd_H_out_singleH 600-2000 1.234E+06 1.554 0 26.636 *3 0 0 2 3 MRH CBS-QB3 calculations w/1d h.r. corrections + + +901 R2H_S C_rad_out_2H S_H_out 300-1500 7.22E-02 4.07 0.00 20.90 0 0 0 0 1 A. G. Vandeputte +//// cclass 7/27/10: commented out because R3H_SS_C isn't recognized +//902 R3H_SS_C C_rad_out_2H S_H_out 300-1500 8.55E+01 3.04 0.00 11.62 0 0 0 0 1 A. G. Vandeputte +903 R3H_SS_S C_rad_out_2H S_H_out 300-1500 8.21E-04 4.56 0.00 16.05 0 0 0 0 1 A. G. Vandeputte +904 R4H_SSS C_rad_out_2H S_H_out 300-1500 3.73E+08 0.882 0.00 5.35 0 0 0 0 1 A. G. Vandeputte +905 R4H_SSS C_rad_out_2H S_H_out 300-1500 1.91E+07 1.26 0.00 7.13 0 0 0 0 1 A. G. Vandeputte +906 R4H_SSS C_rad_out_2H S_H_out 300-1500 1.18E+02 2.80 0.00 7.75 0 0 0 0 1 A. G. Vandeputte +907 R4H_SSS C_rad_out_2H S_H_out 300-1500 2.10E+07 1.28 0.00 7.93 0 0 0 0 1 A. G. Vandeputte +908 R5H_SSSS C_rad_out_2H S_H_out 300-1500 2.21E+10 0.214 0.00 2.04 0 0 0 0 1 A. G. Vandeputte +909 R5H_SSSS C_rad_out_2H S_H_out 300-1500 1.82E+09 0.586 0.00 3.88 0 0 0 0 1 A. G. Vandeputte +910 R5H_SSSS C_rad_out_2H S_H_out 300-1500 1.94E+10 0.329 0.00 3.45 0 0 0 0 1 A. G. Vandeputte +911 R5H_SSSS C_rad_out_2H S_H_out 300-1500 1.88E+10 0.269 0.00 3.69 0 0 0 0 1 A. G. Vandeputte + +// Added by AJ for intra_H abstraction in HOOQOO radicals (rates take from Sandeep's paper DOI: 10.1021/jp9098792) +878 R4H_SSS_OOCsCs O_rad_out Cs_H_out_OOH/H 300-1500 2.47e12 -0.24 0 28.00 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +879 R4H_SSS_OOCsCs O_rad_out Cs_H_out_OOH/Cs 300-1500 2.76e8 1.20 0 25.70 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +880 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_OOH/H 300-1500 1.22e7 1.60 0 27.90 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +881 R4H_SSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_OOH/Cs 300-1500 1.75e8 1.70 0 26.00 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +882 R5H_SSSS_OOCCC O_rad_out Cs_H_out_OOH/H 300-1500 2.59e4 1.90 0 18.80 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +883 R5H_SSSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_OOH/H 300-1500 5.49e3 2.40 0 19.90 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +884 R5H_SSSS_OOCs(Cs/Cs/Cs) O_rad_out Cs_H_out_OOH/H 300-1500 6.50e0 3.60 0 17.70 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +885 R5H_SSSS_OOCCC O_rad_out Cs_H_out_OOH/Cs 300-1500 5.79e1 2.90 0 17.00 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +886 R5H_SSSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_OOH/Cs 300-1500 1.75e2 3.10 0 17.50 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +887 R6H_SSSSS_OO O_rad_out Cs_H_out_OOH/H 300-1500 2.38e3 1.70 0 16.60 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +888 R6H_SSSSS_OO(Cs/Cs)Cs O_rad_out Cs_H_out_OOH/H 300-1500 6.28e2 2.20 0 17.40 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +889 R6H_SSSSS_OOCCC(Cs/Cs) O_rad_out Cs_H_out_OOH/Cs 300-1500 3.77e2 2.20 0 15.30 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +890 R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs) O_rad_out Cs_H_out_OOH/Cs 300-1500 2.54e2 2.60 0 16.20 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +891 R7H_OOCs4 O_rad_out Cs_H_out_OOH/H 300-1500 5.57e2 1.80 0 16.60 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. +892 R7H_OOCCCC(Cs/Cs) O_rad_out Cs_H_out_OOH/Cs 300-1500 2.00e3 1.90 0 14.90 0 0 0 0 3 [AJ]Sandeep's DFT/CBSB7 level of calculations. + +//Added by AJ for 1,5 intra_H migration in long chain alkoxy radicals +893 R5H_CCCC_O O_rad_out Cs_H_out_2H 200-1000 4.00e10 0.00 0 7.61 0 0 0 0 3 [AJ]Atkinson recommendation for 1,5 shifts of primary H (per H atom) +894 R5H_CCCC_O O_rad_out Cs_H_out_H/NonDeC 200-1000 4.00e10 0.00 0 6.15 0 0 0 0 3 [AJ]Atkinson recommendation for 1,5 shifts of secondary H (per H atom) +895 R5H_CCCC_O O_rad_out Cs_H_out 200-1000 4.00e10 0.00 0 5.10 0 0 0 0 3 [AJ]Atkinson recommendation for 1,5 shifts of tertiary H + +//Added by CAC for intra_H migration in sulfide radicals +1001 R4H_SSS_CsCsSCs C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 1.70E+07 1.06 0.0 17.86 0 0 0 0 3 CAC CBS-QB3 calc 1dhr +1002 R5H_SSSS_CsCsCsSCs C_rad_out_H/NonDeC Cs_H_out_H/NonDeC 300-1500 2.14E+05 1.33 0.0 10.56 0 0 0 0 3 CAC CBS-QB3 calc 1dhr +1003 R4H_SSS C_rad_out_H/NonDeC Cs_H_out_H/NonDeS 300-1500 6.96E+05 1.95 0.0 19.26 0 0 0 0 3 CAC CBS-QB3 calc 1dhr +1004 R5H_SSSS C_rad_out_H/NonDeC Cs_H_out_H/NonDeS 300-1500 5.31E+05 1.58 0.0 12.07 0 0 0 0 3 CAC CBS-QB3 calc 1dhr +1005 R3H_SS O_rad_out S_H_out 300-1500 4.99E+11 0.26 0.0 15.99 0 0 0 0 3 CAC CBS-QB3 calc 1dhr + +// Rules 1006 - 1014 are intra-H migration calculated at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) with 1-d Hindered rotor correction +// Ref Ab Initio Kinetics for the Decomposition of Hydroxybutyl and Butoxy Radicals of n-Butanol,Zhang P.,Klippenstein S.K.,Law C.K. +// dx.doi.org/10.1021/jp400155z | J. Phys. Chem. A 2013, 117, 1890-1906 +// Note some of rate rules were given as sum of two Arrhenius and they were refitted to single Arrhenius + +1006. R3H_SS C_rad_out_H/NonDeC O_H_out 300-2500 5.71 3.021 0.0 25.23 0 0 0 0 2 RQCISD(T)/CBS//B3LYP/6-311++G(d,p) with 1-d Hindered rotor correction +1007. R4H_SSS C_rad_out_H/NonDeO Cs_H_out_2H 300-2500 2.79E4 1.97 0.0 23.1 0 0 0 0 2 RQCISD(T)/CBS//B3LYP/6-311++G(d,p) with 1-d Hindered rotor correction +1008. R2H_S C_rad_out_H/NonDeC O_H_out 300-2500 4.5E3 2.62 0.0 30.9 0 0 0 0 2 RQCISD(T)/CBS//B3LYP/6-311++G(d,p) with 1-d Hindered rotor correction +1009. R4H_SSS C_rad_out_H/NonDeC O_H_out 300-2500 2.96E3 2.11 0.0 20.1 0 0 0 0 2 RQCISD(T)/CBS//B3LYP/6-311++G(d,p) with 1-d Hindered rotor correction +1010. R2H_S C_rad_out_H/NonDeC Cs_H_out_2H 300-2500 1.0E3 2.705 0.0 34.65 0 0 0 0 2 RQCISD(T)/CBS//B3LYP/6-311++G(d,p) with 1-d Hindered rotor correction +1011. R4H_SSS C_rad_out_2H Cs_H_out_H/NonDeO 300-2500 1.52E2 2.77 0.0 14.91 0 0 0 0 2 RQCISD(T)/CBS//B3LYP/6-311++G(d,p) with 1-d Hindered rotor correction +1012. R5H_CCCC_O O_rad_out Cs_H_out_2H 300-2500 2.07E14 1.78 0.0 5.35 0 0 0 0 2 RQCISD(T)/CBS//B3LYP/6-311++G(d,p) with 1-d Hindered rotor correction +1013. R2H_S O_rad_out Cs_H_out_H/(NonDeC/Cs) 300-2500 7.65E4 2.26 0.0 21.27 0 0 0 0 2 RQCISD(T)/CBS//B3LYP/6-311++G(d,p) with 1-d Hindered rotor correction +1014. R4H_SSS O_rad_out Cs_H_out_H/NonDeC 300-2500 1.05E5 1.76 0.0 12.88 0 0 0 0 2 RQCISD(T)/CBS//B3LYP/6-311++G(d,p) with 1-d Hindered rotor correction + +// These rate coefficients are obtained by reversing the rate coefficients from dx.doi.org/10.1021/jp400155z | J. Phys. Chem. A 2013, 117, 1890-1906 +// Ref Ab Initio Kinetics for the Decomposition of Hydroxybutyl and Butoxy Radicals of n-Butanol,Zhang P.,Klippenstein S.K.,Law C.K. +// The thermochemistry for the species is obtained from Mike's n-butanol paper dx.doi.org/10.1016/j.combustflame.2010.06.002 + +1015. R3H_SS O_rad_out Cs_H_out_H/(NonDeC/Cs) 300-2500 9E3 2.287 0.0 20.24 0 0 0 0 3 Obtained by reversing rate rule 1006 +1016. R2H_S C_rad_out_2H Cs_H_out_H/(NonDeC/Cs) 300-2500 1.5E5 2.15 0.0 32.38 0 0 0 0 3 Obtained by reversing rate rule 1010 + +// Additional rate coefficients for intramolecular H abstractions adjacent to a double bond +// A. G. Vandeputte BMK/cbsb7 HO, waiting for 1D-HR + +1017. R3H_SS C_rad_out_2H Cs_H_out_H/OneDe 300-2500 9.46E-19 8.97 0.0 15.78 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO +1018. R3H_SS C_rad_out_2H Cs_H_out_OneDe 300-2500 5.14E-16 8.15 0.0 16.41 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO +1019. R3H_SS C_rad_out_H/NonDeC Cs_H_out_OneDe 300-2500 2.76E-23 10.17 0.0 13.52 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO +1020. R3H_SS C_rad_out_Cs2 Cs_H_out_OneDe 300-2500 8.59E-19 8.79 0.0 16.66 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO +1021. R4H_SSS C_rad_out_2H Cs_H_out_H/OneDe 300-2500 1.13E-04 4.37 0.0 8.06 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO +1022. R4H_SSS C_rad_out_2H Cs_H_out_OneDe 300-2500 1.81E-03 4.25 0.0 9.07 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO +1023. R5H_SSSS C_rad_out_2H Cs_H_out_H/OneDe 300-2500 4.61E+01 3.21 0.0 6.53 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO +1024. R5H_SSSS C_rad_out_2H Cs_H_out_OneDe 300-2500 1.05E+04 2.14 0.0 7.97 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO + +// 1025 calculated, 1027+1028 Estimates + +1025. R4H_SSS C_rad_out_H/NonDeC Cs_H_out_H/OneDe 300-2500 2.51E-01 3.86 0.0 9.95 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO +1027. R6H_SSSSS C_rad_out_2H Cs_H_out_H/OneDe 300-2500 4.61E+01 3.21 0.0 6.53 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO +1028. R6H_SSSSS C_rad_out_2H Cs_H_out_OneDe 300-2500 1.05E+04 2.14 0.0 7.97 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO + +// Eclips in cyclopentane appr 8 kcal/mol + +1029. R6H_SSSSS_bicyclopentane C_rad_out_H/NonDeC Cs_H_out_OneDe 300-2500 4.61E+01 3.21 0.0 14.53 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO +1031. R6H_SSSSS_bicyclopentane C_rad_out_H/NonDeC Cs_H_out_H/OneDe 300-2500 1.05E+04 2.14 0.0 15.97 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO + +// Block C*C=CCH abstractions + +1032. R4H_SMS Y_rad_out XH_out 300-2500 1.0E+10 0.0 0.0 100.0 0 0 0 0 5 estimate +1033. R4H_SDS C_rad_out_H/NonDeC Cs_H_out_H/(NonDeC/Cs) 300-2500 1.0E+10 0.0 0.0 100.0 0 0 0 0 5 estimate + +// Estimates for R6H_SSSSS (taken from R5H_SSSS) +1034. R6H_SSSSS C_rad_out_single Cs_H_out_2H 300-1500 4.28E+11 -1.05 0.0 11.76 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. +1035. R6H_SSSSS C_rad_out_single Cs_H_out_1H 300-1500 1.36E+10 -0.66 0.0 14.28 0 0 0 0 5 Currans's estimation [5] in his reaction type 5. + +// A. G. Vandeputte BMK/cbsb7 HO +1036. R3H_SS_OOCs O_rad_out Cs_H_out_H/Cd 300-1500 1.66E+07 1.69 0.0 38.1 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO +1037. R4H_SSS_OOCsCd O_rad_out Cd_H_out_doubleC 300-1500 2.74E+02 3.09 0.0 34.8 0 0 0 0 5 A. G. Vandeputte BMK/cbsb7 HO + +// Calculated by SSM CBS-QB3 calculations with 1d-HR for C3H6+OH surface +1038. R2H_S C_rad_out_2H Cs_H_out_H/(NonDeC/O) 300-2500 1.2E-16 7.98 0.0 25.00 0 0 0 0 3 SSM CBS-QB3 with 1-dHR +1039. R3H_SS C_rad_out_2H Cs_H_out_H/NonDeO 300-2500 4.15E-15 8.11 0.0 28.00 0 0 0 0 3 SSM CBS-QB3 with 1-dHR +1040. R4H_SSS C_rad_out_2H O_H_out 300-2500 8.6E-9 5.55 0.0 20.00 0 0 0 0 3 SSM CBS-QB3 with 1-dHR +1041. R2H_S C_rad_out_H/NonDeC Cs_H_out_H/NonDeO 300-2500 2.7E-20 9.13 0.0 26.00 0 0 0 0 3 SSM CBS-QB3 with 1-dHR +1042. R3H_SS C_rad_out_H/NonDeC O_H_out 300-2500 3.0E-10 6.82 0.0 25.00 0 0 0 0 3 SSM CBS-QB3 with 1-dHR +1043. R2H_S C_rad_out_H/NonDeO Cs_H_out_H/NonDeC 300-2500 4.7E-19 8.84 0.0 30.0 0 0 0 0 3 SSM CBS-QB3 with 1-dHR +1044. R3H_SS C_rad_out_H/NonDeO Cs_H_out_2H 300-2500 2E-15 8.23 0.0 34.1 0 0 0 0 3 SSM CBS-QB3 with 1-dHR +1045. R3H_SS O_rad_out Cs_H_out_H/NonDeC 300-2500 7E-8 6.3 0.0 19.75 0 0 0 0 3 SSM CBS-QB3 with 1-dHR +1046. R2H_S C_rad_out_H/NonDeC Cs_H_out_2H 300-2500 5E-18 8.38 0.0 27.05 0 0 0 0 3 SSM CBS-QB3 with 1-dHR + +1047. R2H_S C_rad_out_2H O_H_out 600-2000 2.56E4 2.36 0.0 33.1 0 0 0 0 3 Aaron BMK/cbsb7 with 1-dHR +1048. R4H_SSS C_rad_out_2H O_H_out 600-2000 9.79E3 1.91 0.0 16.7 0 0 0 0 3 Aaron BMK/cbsb7 with 1-dHR +1049. R4H_SSS O_rad_out Cs_H_out_2H 600-2000 1.68E4 2.06 0.0 18.5 0 0 0 0 3 Aaron BMK/cbsb7 with 1-dHR + +// Estimates from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 +1050. R2H_S C_rad_out_H/NonDeO Cs_H_out_2H 1000-2000 1.47E+13 0.0 0.0 45.0 0 0 0 0 5 Estimates by ED +1051 R2H_S C_rad_out_H/NonDeC O_H_out 1000-2000 3E+13 0.0 0.0 37.0 0 0 0 0 5 Estimates by ED +1052 R2H_S C_rad_out_2H Cs_H_out_H/NonDeO 1000-2000 1.85E+13 -0.1 0.0 37.85 0 0 0 0 5 Estimates by ED +1053 R2H_S O_rad_out Cs_H_out_H/NonDeC 1000-2000 2.15E+14 -0.27 0.0 27.24 0 0 0 0 5 Estimates by ED \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/intra_H_migration/reactionAdjList.txt b/output/RMG_database/kinetics_groups/intra_H_migration/reactionAdjList.txt index e66a077c01..3e8ea355ad 100755 --- a/output/RMG_database/kinetics_groups/intra_H_migration/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/intra_H_migration/reactionAdjList.txt @@ -1,10 +1,23 @@ -RnH -> RnH +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan. 20, 2003 // +// // +////////////////////////////////////////////////////// -thermo_consistence + +// f25 intra H migration + +RnH -> HR. + +thermo_consistence: +//forward +reverse(f25): revintraHabs Actions 1 -(1) BREAK_BOND {*2,S,*3} -(2) FORM_BOND {*1,S,*3} -(3) GAIN_RADICAL {*2,1} -(4) LOSE_RADICAL {*1,1} +(1) BREAK_BOND {*2,S,*3} +(2) FORM_BOND {*1,S,*3} +(3) GAIN_RADICAL {*2,1} +(4) LOSE_RADICAL {*1,1} diff --git a/output/RMG_database/kinetics_groups/intra_H_migration/tree.txt b/output/RMG_database/kinetics_groups/intra_H_migration/tree.txt index bb2e8c5d6a..ed8ee8a695 100755 --- a/output/RMG_database/kinetics_groups/intra_H_migration/tree.txt +++ b/output/RMG_database/kinetics_groups/intra_H_migration/tree.txt @@ -1,219 +1,302 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// intra_H_migration tree -// -//////////////////////////////////////////////////////////////////////////////// +//Intramolecular H migration in radicals (S.R.,1/22/03) +//f25_intramolecular_HA +//No DD,DB,BD allowed, only BB,BBB,etc. +//C.D.W. 04/17/03: added C_rad_out_Cs2_cy3, Cs_H_out_Cs2_cy3, etc. +//for cases where the radical center or XH has "outside" ring attached to it, +//for e.g. cy3(.)CH3 --> cy3H-CH2(.) +//C.D.W. 04/20/03 : added R3H_SS_12cy3, etc. for cases where there is "inside" ring, +//for e.g. cyc(CH2CH(.)CH)CH3 --> cyc(CH3CH2CH)-CH2(.) +//1) Definition of "inside" ring : when at least two of the *1,*2,*4,..atoms +//are members of that ring. +//2) Added also R3H_SS_2Cd (for .C-Cd-CH case) +//3) Use "Others" : Others-[father] to catch the noncyclic cases (discussion with J.S. 04/17/03) +// AG Vandeputte "Others" caused systematic overcounting of the rate coefficient for this reaction family and was removed +// Linear case is just R3H_SS and the 'special' cases (ie rings) are its leaves +//4) The policy now is to add only nodes for which rate rules are available. +//Thus here I expanded R2H_S, R3H_SS, etc. but not for e.g. R2H_D, R3H_SD, etc. +//C.D.W. 05/28/03 : added R6H and R7H L1: RnH - L2: R2H - L3: R2H_S - L4: R2H_S_cy3 - L4: R2H_S_cy4 - L4: R2H_S_cy5 - L4: Others-R2H_S - L3: R2H_D - L3: R2H_B - L2: R3H - L3: R3H_SR - L4: R3H_SS - L5: R3H_SS_12cy3 - L5: R3H_SS_23cy3 - L5: R3H_SS_12cy4 - L5: R3H_SS_23cy4 - L5: R3H_SS_13cy4 - L5: R3H_SS_12cy5 - L5: R3H_SS_23cy5 - L5: R3H_SS_13cy5 - L5: R3H_SS_2Cd - L5: R3H_SS_OC - L5: Others-R3H_SS - L4: R3H_SD - L4: R3H_ST - L4: R3H_SB - L3: R3H_MS - L4: R3H_DS - L4: R3H_TS - L4: R3H_BS - L3: R3H_BB - L2: R4H - L3: R4H_RSR - L4: R4H_RSS - L5: R4H_SSS - L6: R4H_SSS_OOCsCs - L7: R4H_SSS_OO(Cs/Cs)Cs - L8: R4H_SSS_OO(Cs/Cs/Cs)Cs - L5: R4H_DSS - L5: R4H_TSS - L5: R4H_BSS - L4: R4H_RSD - L5: R4H_SSD - L5: R4H_DSD - L5: R4H_TSD - L5: R4H_BSD - L4: R4H_RST - L5: R4H_SST - L5: R4H_DST - L5: R4H_TST - L5: R4H_BST - L4: R4H_RSB - L5: R4H_SSB - L5: R4H_DSB - L5: R4H_TSB - L5: R4H_BSB - L3: R4H_SMS - L4: R4H_SDS - L4: R4H_STS - L4: R4H_SBS - L3: R4H_SBB - L3: R4H_BBS - L3: R4H_BBB - L2: R5H - L3: R5H_RSSR - L4: R5H_SSSR - L5: R5H_SSSS - L6: R5H_SSSS_OOCCC - L7: R5H_SSSS_OO(Cs/Cs)Cs - L8: R5H_SSSS_OO(Cs/Cs/Cs)Cs - L7: R5H_SSSS_OOCs(Cs/Cs) - L8: R5H_SSSS_OOCs(Cs/Cs/Cs) - L5: R5H_SSSD - L5: R5H_SSST - L5: R5H_SSSB - L4: R5H_DSSR - L5: R5H_DSSS - L5: R5H_DSSD - L5: R5H_DSST - L5: R5H_DSSB - L4: R5H_TSSR - L5: R5H_TSSS - L5: R5H_TSSD - L5: R5H_TSST - L5: R5H_TSSB - L4: R5H_BSSR - L5: R5H_BSSS - L5: R5H_BSSD - L5: R5H_BSST - L5: R5H_BSSB - L3: R5H_RSMS - L4: R5H_SSMS - L4: R5H_DSMS - L4: R5H_TSMS - L4: R5H_BSMS - L3: R5H_SMSR - L4: R5H_SMSS - L4: R5H_SMSD - L4: R5H_SMST - L4: R5H_SMSB - L3: R5H_BBSR - L4: R5H_BBSS - L4: R5H_BBSD - L4: R5H_BBST - L4: R5H_BBSB - L3: R5H_RSBB - L4: R5H_SSBB - L4: R5H_DSBB - L4: R5H_TSBB - L4: R5H_BSBB - L3: R5H_SBBS - L3: R5H_SBBB - L3: R5H_BBBS - L3: R5H_BBBB - L2: R6H - L3: R6H_RSSSR - L4: R6H_SSSSR - L5: R6H_SSSSS - L6: R6H_SSSSS_OO - L5: R6H_SSSSD - L5: R6H_SSSST - L5: R6H_SSSSB - L4: R6H_DSSSR - L5: R6H_DSSSS - L5: R6H_DSSSD - L5: R6H_DSSST - L5: R6H_DSSSB - L4: R6H_TSSSR - L5: R6H_TSSSS - L5: R6H_TSSSD - L5: R6H_TSSST - L5: R6H_TSSSB - L4: R6H_BSSSR - L5: R6H_BSSSS - L5: R6H_BSSSD - L5: R6H_BSSST - L5: R6H_BSSSB - L3: R6H_RSSMS - L3: R6H_RSMSR - L3: R6H_SMSSR - L3: R6H_SMSMS - L3: R6H_BBSRS - L3: R6H_BBSSM - L3: R6H_BBSBB - L3: R6H_SBBSR - L3: R6H_RSBBS - L3: R6H_BBBSR - L3: R6H_SBBBS - L3: R6H_RSBBB - L3: R6H_SBBBB - L3: R6H_BBBBS - L3: R6H_BBBBB - L2: R7H - L3: R7H_OOCs4 + L2: R2Hall + L3: R2H + L4: R2H_S + L5: R2H_S_cy3 + L5: R2H_S_cy4 + L5: R2H_S_cy5 +// L5: Others-R2H_S + L4: R2H_D + L4: R2H_B + L2: R3Hall + L3: R3HJ + L3: R3H + L4: R3H_SR + L5: R3H_SS + L6: R3H_SS_12cy3 + L6: R3H_SS_23cy3 + L6: R3H_SS_12cy4 + L6: R3H_SS_23cy4 + L6: R3H_SS_13cy4 + L6: R3H_SS_12cy5 + L6: R3H_SS_23cy5 + L6: R3H_SS_13cy5 + L6: R3H_SS_2Cd + L6: R3H_SS_OOCs + L6: R3H_SS_S +// L6: Others-R3H_SS + L5: R3H_SD + L5: R3H_ST + L5: R3H_SB + L4: R3H_MS + L5: R3H_DS + L5: R3H_TS + L5: R3H_BS + L4: R3H_BB + L2: R4Hall + L3: R4HJ_1 + L3: R4HJ_2 + L3: R4H + L4: R4H_RSR + L5: R4H_RSS + L6: R4H_SSS + L7: R4H_SSS_CsSCsCs + L7: R4H_SSS_CsCsSCs + L7: R4H_SSS_OOCsCs + L8: R4H_SSS_OO(Cs/Cs)Cs + L9: R4H_SSS_OO(Cs/Cs/Cs)Cs + L7: R4H_SSS_OOCsCd + L6: R4H_DSS + L6: R4H_TSS + L6: R4H_BSS + L5: R4H_RSD + L6: R4H_SSD + L6: R4H_DSD + L6: R4H_TSD + L6: R4H_BSD + L5: R4H_RST + L6: R4H_SST + L6: R4H_DST + L6: R4H_TST + L6: R4H_BST + L5: R4H_RSB + L6: R4H_SSB + L6: R4H_DSB + L6: R4H_TSB + L6: R4H_BSB + L4: R4H_SMS + L5: R4H_SDS + L5: R4H_STS + L5: R4H_SBS + L4: R4H_SBB + L4: R4H_BBS + L4: R4H_BBB + L2: R5Hall + L3: R5HJ_1 + L3: R5HJ_2 + L3: R5HJ_3 + L3: R5H + L4: R5H_RSSR + L5: R5H_SSSR + L6: R5H_SSSS + L7: R5H_CCCC_O + L7: R5H_SSSS_CsCsCsSCs + L7: R5H_SSSS_OOCCC + L8: R5H_SSSS_OO(Cs/Cs)Cs + L9: R5H_SSSS_OO(Cs/Cs/Cs)Cs + L8: R5H_SSSS_OOCs(Cs/Cs) + L9: R5H_SSSS_OOCs(Cs/Cs/Cs) + L6: R5H_SSSD + L6: R5H_SSST + L6: R5H_SSSB + L5: R5H_DSSR + L6: R5H_DSSS + L6: R5H_DSSD + L6: R5H_DSST + L6: R5H_DSSB + L5: R5H_TSSR + L6: R5H_TSSS + L6: R5H_TSSD + L6: R5H_TSST + L6: R5H_TSSB + L5: R5H_BSSR + L6: R5H_BSSS + L6: R5H_BSSD + L6: R5H_BSST + L6: R5H_BSSB + L4: R5H_RSMS + L5: R5H_SSMS + L5: R5H_DSMS + L5: R5H_TSMS + L5: R5H_BSMS + L4: R5H_SMSR + L5: R5H_SMSS + L5: R5H_SMSD + L5: R5H_SMST + L5: R5H_SMSB + L4: R5H_BBSR + L5: R5H_BBSS + L5: R5H_BBSD + L5: R5H_BBST + L5: R5H_BBSB + L4: R5H_RSBB + L5: R5H_SSBB + L5: R5H_DSBB + L5: R5H_TSBB + L5: R5H_BSBB + L4: R5H_SBBS + L4: R5H_SBBB + L4: R5H_BBBS + L4: R5H_BBBB + L2: R6Hall + L3: R6HJ_1 + L3: R6HJ_2 + L3: R6HJ_3 + L3: R6HJ_4 + L3: R6H + L4: R6H_RSSSR + L5: R6H_SSSSR + L6: R6H_SSSSS + L7: R6H_SSSSS_OO + L8: R6H_SSSSS_OO(Cs/Cs)Cs + L9: R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs) + L8: R6H_SSSSS_OOCCC(Cs/Cs) + L9: R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs) + L7: R6H_SSSSS_bicyclopentane + L6: R6H_SSSSD + L6: R6H_SSSST + L6: R6H_SSSSB + L5: R6H_DSSSR + L6: R6H_DSSSS + L6: R6H_DSSSD + L6: R6H_DSSST + L6: R6H_DSSSB + L5: R6H_TSSSR + L6: R6H_TSSSS + L6: R6H_TSSSD + L6: R6H_TSSST + L6: R6H_TSSSB + L5: R6H_BSSSR + L6: R6H_BSSSS + L6: R6H_BSSSD + L6: R6H_BSSST + L6: R6H_BSSSB + L4: R6H_RSSMS + L4: R6H_RSMSR + L4: R6H_SMSSR + L4: R6H_SMSMS + L4: R6H_BBSRS + L4: R6H_BBSSM + L4: R6H_BBSBB + L4: R6H_SBBSR + L4: R6H_RSBBS + L4: R6H_BBBSR + L4: R6H_SBBBS + L4: R6H_RSBBB + L4: R6H_SBBBB + L4: R6H_BBBBS + L4: R6H_BBBBB + L2: R7Hall + L3: R7HJ_1 + L3: R7HJ_2 + L3: R7HJ_3 + L3: R7HJ_4 + L3: R7HJ_5 + L3: R7H + L4: R7H_OOCs4 + L5:R7H_OOCCCC(Cs/Cs) L1: Y_rad_out - L2: O_rad_out - L2: Cd_rad_out_double - L2: Cd_rad_out_single - L3: Cd_rad_out_singleH - L3: Cd_rad_out_singleNd - L3: Cd_rad_out_singleDe - L2: Ct_rad_out - L2: Cb_rad_out - L2: CO_rad_out - L2: C_rad_out_single - L3: C_rad_out_2H - L3: C_rad_out_1H - L4: C_rad_out_H/NonDeC - L4: C_rad_out_H/NonDeO - L4: C_rad_out_H/OneDe - L3: C_rad_out_noH - L4: C_rad_out_NonDe - L5: C_rad_out_Cs2 - L6: C_rad_out_Cs2_cy3 - L6: C_rad_out_Cs2_cy4 - L6: C_rad_out_Cs2_cy5 - L6: Others-C_rad_out_Cs2 - L5: C_rad_out_NDMustO - L4: C_rad_out_OneDe - L5: C_rad_out_OneDe/Cs - L5: C_rad_out_OneDe/O - L4: C_rad_out_TwoDe + L2: C_rad_out_single + L3: C_rad_out_2H + L3: C_rad_out_1H + L4: C_rad_out_H/NonDeC + L4: C_rad_out_H/NonDeO + L4: C_rad_out_H/NonDeS + L4: C_rad_out_H/OneDe + L3: C_rad_out_noH + L4: C_rad_out_NonDe + L5: C_rad_out_Cs2 + L6: C_rad_out_Cs2_cy3 + L6: C_rad_out_Cs2_cy4 + L6: C_rad_out_Cs2_cy5 +// L6: Others-C_rad_out_Cs2 + L5: C_rad_out_NDMustO + L4: C_rad_out_OneDe + L5: C_rad_out_OneDe/Cs + L5: C_rad_out_OneDe/O + L5: C_rad_out_OneDe/S + L4: C_rad_out_TwoDe + L2: Cd_rad_out_double + L2: Cd_rad_out_single + L3: Cd_rad_out_singleH + L3: Cd_rad_out_singleNd + L3: Cd_rad_out_singleDe + L2: Ct_rad_out + L2: O_rad_out + L2: Cb_rad_out + L2: CO_rad_out + L2: C=S_rad_out + L2: S_rad_out + L1: XH_out - L2: CO_H_out - L2: O_H_out - L2: Ct_H_out - L2: Cb_H_out - L2: Cd_H_out_double - L3: Cd_H_out_doubleC - L3: Cd_H_out_doubleO - L2: Cd_H_out_single - L3: Cd_H_out_singleH - L3: Cd_H_out_singleNd - L3: Cd_H_out_singleDe - L2: Cs_H_out - L3: Cs_H_out_2H - L3: Cs_H_out_1H - L4: Cs_H_out_H/NonDeC - L5: Cs_H_out_H/(NonDeC/Cs) - L6: Cs_H_out_H/(NonDeC/Cs/Cs) - L7: Cs_H_out_H/(NonDeC/Cs/Cs/Cs) - L4: Cs_H_out_H/NonDeO - L4: Cs_H_out_H/OneDe - L3: Cs_H_out_noH - L4: Cs_H_out_NonDe - L5: Cs_H_out_Cs2 - L6: Cs_H_out_Cs2_cy3 - L6: Cs_H_out_Cs2_cy4 - L6: Cs_H_out_Cs2_cy5 - L6: Others-Cs_H_out_Cs2 - L5: Cs_H_out_NDMustO - L4: Cs_H_out_OneDe - L4: Cs_H_out_TwoDe + L2: Cs_H_out + L3: Cs_H_out_OOH + L4: Cs_H_out_OOH/Cs + L3: Cs_H_out_2H + L3: Cs_H_out_1H + L4: Cs_H_out_H/NonDeC + L5: Cs_H_out_H/(NonDeC/Cs) + L6: Cs_H_out_H/(NonDeC/Cs/Cs) + L7: Cs_H_out_H/(NonDeC/Cs/Cs/Cs) + L5: Cs_H_out_H/(NonDeC/O) +// The following nodes were added by Sandeep on Feb 01 2006. +// He commented them out on Feb 13 2006. +// On 6 April 2010, Josh, Mike and Richard +// spent a while trying to put these nodes in the right place in the tree +// but it is not clear what in fact they were meant to mean because many +// of the definitions overlap. We gave up, and they remain commented out: +// L5: Cs_H_out_H/(NonDeC/Os/Os) +// L5: Cs_H_out_H/(CCCOOH) +// L5: Cs_H_out_H/((C/C)CCOOH) +// L5: Cs_H_out_H/(CCOOH) +// L5: Cs_H_out_H/((C/C)COOH) +// L5: Cs_H_out_H/(COOH) +// L5: Cs_H_out_H/((C/C)OOH) + L4: Cs_H_out_H/NonDeO + L5: Cs_H_out_OOH/H + L4: Cs_H_out_H/NonDeS + L4: Cs_H_out_H/OneDe + L5: Cs_H_out_H/Cd + L5: Cs_H_out_H/Ct + L5: Cs_H_out_H/CO + L5: Cs_H_out_H/CS + L3: Cs_H_out_noH + L4: Cs_H_out_NonDe + L5: Cs_H_out_Cs2 + L6: Cs_H_out_Cs2_cy3 + L6: Cs_H_out_Cs2_cy4 + L6: Cs_H_out_Cs2_cy5 +// L6: Others-Cs_H_out_Cs2 + L5: Cs_H_out_NDMustO + L4: Cs_H_out_OneDe + L5: Cs_H_out_Cd + L5: Cs_H_out_Ct + L5: Cs_H_out_CO + L5: Cs_H_out_CS + L4: Cs_H_out_TwoDe + L5: Cs_H_out_CdCd + L5: Cs_H_out_CdCt + L5: Cs_H_out_CtCt + L2: Cd_H_out_double + L3: Cd_H_out_doubleC + L3: Cd_H_out_doubleO + L2: Cd_H_out_single + L3: Cd_H_out_singleH + L3: Cd_H_out_singleNd + L3: Cd_H_out_singleDe + L2: CO_H_out + L2: O_H_out + L2: Ct_H_out + L2: Cb_H_out + L2: S_H_out + + + diff --git a/output/RMG_database/kinetics_groups/intra_OH_migration/comments.rst b/output/RMG_database/kinetics_groups/intra_OH_migration/comments.rst deleted file mode 100644 index 9d1bf670d2..0000000000 --- a/output/RMG_database/kinetics_groups/intra_OH_migration/comments.rst +++ /dev/null @@ -1,50 +0,0 @@ -------- -General -------- - - ------- -826 ------- - - ------- -827 ------- - - ------- -828 ------- - - ------- -829 ------- - - ------- -830 ------- - - ------- -831 ------- - - ------- -832 ------- - - ------- -833 ------- - - ------- -834 ------- - - diff --git a/output/RMG_database/kinetics_groups/intra_OH_migration/dictionary.txt b/output/RMG_database/kinetics_groups/intra_OH_migration/dictionary.txt index 25c1b1796d..2b4bd4dd6a 100755 --- a/output/RMG_database/kinetics_groups/intra_OH_migration/dictionary.txt +++ b/output/RMG_database/kinetics_groups/intra_OH_migration/dictionary.txt @@ -1,248 +1,217 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// intra_OH_migration dictionary -// -//////////////////////////////////////////////////////////////////////////////// +//intra-molecular hydroxyl migration +//QOOH --> HOQOH +//C.D.W., S.R. (1/21/03) +//f33_intra_hydroxyl_migration + +//JS, correct typo: from "2 {Cd,Ct,Cb,O} 0 {1,S}" to "2 {Cd,Ct,Cb,CO} 0 {1,S}" in CdsingleDe_rad_out + +RnOOH +Union {ROOH, R2OOH, R3OOH, R4OOH} ROOH -1 *1 {Cd,Cs,Sid,Sis} 1 {2,S} -2 *2 O 0 {1,S} {3,S} -3 *3 O 0 {2,S} {4,S} -4 H 0 {3,S} +1 *1 {Cd,Cs,Sid,Sis} 1 {2,S} +2 *2 O 0 {1,S}, {3,S} +3 *3 O 0 {2,S}, {4,S} +4 H 0 {3,S} R2OOH -1 *1 {Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,S} -3 *2 O 0 {2,S} {4,S} -4 *3 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 *1 {Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 0 {3,S}, {5,S} +5 H 0 {4,S} R2OOH_S -1 *1 {Cd,Cs} 1 {2,S} -2 *4 {Cd,Cs} 0 {1,S} {3,S} -3 *2 O 0 {2,S} {4,S} -4 *3 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 0 {3,S}, {5,S} +5 H 0 {4,S} R2OOH_D -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 *2 O 0 {2,S} {4,S} -4 *3 O 0 {3,S} {5,S} -5 H 0 {4,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 *2 O 0 {2,S}, {4,S} +4 *3 O 0 {3,S}, {5,S} +5 H 0 {4,S} R3OOH -1 *1 {Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,S} -4 *2 O 0 {3,S} {5,S} -5 *3 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 *1 {Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,{S,D}} +3 {Cd,Cs,Sid,Sis} 0 {2,{S,D}}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 H 0 {5,S} R3OOH_SS -1 *1 {Cd,Cs} 1 {2,S} -2 *4 {Cd,Cs} 0 {1,S} {3,S} -3 {Cd,Cs} 0 {2,S} {4,S} -4 *2 O 0 {3,S} {5,S} -5 *3 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs} 0 {2,S}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 H 0 {5,S} R3OOH_SD -1 *1 {Cd,Cs} 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 *2 O 0 {3,S} {5,S} -5 *3 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6. H 0 {5,S} R3OOH_DS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Cs} 0 {2,S} {4,S} -4 *2 O 0 {3,S} {5,S} -5 *3 O 0 {4,S} {6,S} -6 H 0 {5,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 {Cd,Cs} 0 {2,S}, {4,S} +4 *2 O 0 {3,S}, {5,S} +5 *3 O 0 {4,S}, {6,S} +6 H 0 {5,S} R4OOH -1 *1 {Cd,Cs,Sid,Sis} 1 {2,{S,D}} -2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,{S,D}} -4 {Cd,Cs,Sid,Sis} 0 {3,{S,D}} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 {Cd,Cs,Sid,Sis} 1 {2,{S,D}} +2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}}, {3,{S,D}} +3 {Cd,Cs,Sid,Sis} 0 {2,{S,D}}, {4,{S,D}} +4 {Cd,Cs,Sid,Sis} 0 {3,{S,D}}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} R4OOH_SSS -1 *1 {Cd,Cs} 1 {2,S} -2 *4 {Cd,Cs} 0 {1,S} {3,S} -3 {Cd,Cs} 0 {2,S} {4,S} -4 {Cd,Cs} 0 {3,S} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 {Cd,Cs} 0 {2,S}, {4,S} +4 {Cd,Cs} 0 {3,S}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} R4OOH_SSD -1 *1 {Cd,Cs} 1 {2,S} -2 *4 {Cd,Cs} 0 {1,S} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 {Cd,Cs} 0 {1,S}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} R4OOH_SDS -1 *1 {Cd,Cs} 1 {2,S} -2 *4 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 {Cd,Cs} 0 {3,S} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 {Cd,Cs} 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 Cd 0 {2,D}, {4,S} +4 {Cd,Cs} 0 {3,S}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} R4OOH_DSS -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 {Cd,Cs} 0 {2,S} {4,S} -4 {Cd,Cs} 0 {3,S} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 {Cd,Cs} 0 {2,S}, {4,S} +4 {Cd,Cs} 0 {3,S}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} R4OOH_DSD -1 *1 Cd 1 {2,D} -2 *4 Cd 0 {1,D} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 *2 O 0 {4,S} {6,S} -6 *3 O 0 {5,S} {7,S} -7 H 0 {6,S} +1 *1 Cd 1 {2,D} +2 *4 Cd 0 {1,D}, {3,S} +3 Cd 0 {2,S}, {4,D} +4 Cd 0 {3,D}, {5,S} +5 *2 O 0 {4,S}, {6,S} +6 *3 O 0 {5,S}, {7,S} +7 H 0 {6,S} -Cd_rad_out -1 *1 Cd 1 {2,D} -2 Cd 0 {1,D} - -Cdsingle_rad_out -1 *1 Cd 1 {2,S} -2 R 0 {1,S} - -CdsingleH_rad_out -1 *1 Cd 1 {2,S} -2 H 0 {1,S} - -CdsingleND_rad_out -1 *1 Cd 1 {2,S} -2 {Cs,O} 0 {1,S} - -CdsingleDe_rad_out -1 *1 Cd 1 {2,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} +Y_rad_out +1 *1 {Cd,Cs,Sid,Sis} 1 C_rad_out_single -1 *1 C 1 {2,S} {3,S} -2 R 0 {1,S} -3 R 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 R 0 {1,S} +3 R 0 {1,S} C_rad_out_2H -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 H 0 {1,S} C_rad_out_1H -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 {R!H} 0 {1,S} C_rad_out_H/NonDeC -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 Cs 0 {1,S} C_rad_out_H/NonDeO -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 O 0 {1,S} C_rad_out_H/OneDe -1 *1 C 1 {2,S} {3,S} -2 H 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 H 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} C_rad_out_noH -1 *1 C 1 {2,S} {3,S} -2 R!H 0 {1,S} -3 R!H 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {R!H} 0 {1,S} +3 {R!H} 0 {1,S} C_rad_out_NonDe -1 *1 C 1 {2,S} {3,S} -2 {Cs,O} 0 {1,S} -3 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cs,O} 0 {1,S} +3 {Cs,O} 0 {1,S} C_rad_out_Cs2 -1 *1 C 1 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} C_rad_out_NDMustO -1 *1 C 1 {2,S} {3,S} -2 O 0 {1,S} -3 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 O 0 {1,S} +3 {Cs,O} 0 {1,S} C_rad_out_OneDe -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cs,O} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cs,O} 0 {1,S} C_rad_out_OneDe/Cs -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 Cs 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 Cs 0 {1,S} C_rad_out_OneDe/O -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 O 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 O 0 {1,S} C_rad_out_TwoDe -1 *1 C 1 {2,S} {3,S} -2 {Cd,Ct,Cb,CO} 0 {1,S} -3 {Cd,Ct,Cb,CO} 0 {1,S} +1 *1 C 1 {2,S}, {3,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} -RnOOH -Union {ROOH, R2OOH, R3OOH, R4OOH} +Cd_rad_out +1 *1 Cd 1 {2,D} +2 Cd 0 {1,D} + +Cdsingle_rad_out +1 *1 Cd 1 {2,S} +2 R 0 {1,S} + +CdsingleH_rad_out +1 *1 Cd 1 {2,S} +2 H 0 {1,S} + +CdsingleND_rad_out +1 *1 Cd 1 {2,S} +2 {Cs,O} 0 {1,S} + +CdsingleDe_rad_out +1 *1 Cd 1 {2,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} -Y_rad_out -1 *1 {Cd,Cs,Sid,Sis} 1 - -HORO.4 -1 *1 {Sid,Cs,Cd,Sis} 0 {2,{S,D}} {6,S} -2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,{S,D}} -4 {Cd,Cs,Sid,Sis} 0 {3,{S,D}} {5,S} -5 *2 O 1 {4,S} -6 *3 O 0 {1,S} {7,S} -7 H 0 {6,S} - -HORO.2 -1 *1 {Sid,Cs,Cd,Sis} 0 {2,{S,D}} {4,S} -2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,S} -3 *2 O 1 {2,S} -4 *3 O 0 {1,S} {5,S} -5 H 0 {4,S} - -HORO.3 -1 *1 {Sid,Cs,Cd,Sis} 0 {2,{S,D}} {5,S} -2 *4 {Cd,Cs,Sid,Sis} 0 {1,{S,D}} {3,{S,D}} -3 {Cd,Cs,Sid,Sis} 0 {2,{S,D}} {4,S} -4 *2 O 1 {3,S} -5 *3 O 0 {1,S} {6,S} -6 H 0 {5,S} - -HORO.1 -1 *1 {Sid,Cs,Cd,Sis} 0 {2,S} {3,S} -2 *2 O 1 {1,S} -3 *3 O 0 {1,S} {4,S} -4 H 0 {3,S} - -HORO. -Union {HORO.1, HORO.2, HORO.3, HORO.4} diff --git a/output/RMG_database/kinetics_groups/intra_OH_migration/rateLibrary.txt b/output/RMG_database/kinetics_groups/intra_OH_migration/rateLibrary.txt index e9cd257da9..751a96cb34 100755 --- a/output/RMG_database/kinetics_groups/intra_OH_migration/rateLibrary.txt +++ b/output/RMG_database/kinetics_groups/intra_OH_migration/rateLibrary.txt @@ -1,12 +1,18 @@ -// The format for the data in this rate library +// rate library for f33: intra hydroxyl migration +// Originally from rate_library_4.txt, Cath, 03/07/28 + +// jing, define key word for format of the rate: either Arrhenius or Arrhenius_EP Arrhenius_EP -826 RnOOH Y_rad_out 300-1500 1.00e+10 0.00 0.00 15.00 0 0 0 0 0 -827 R2OOH_S C_rad_out_2H 300-1500 3.39e+11 0.00 0.00 26.90 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. -828 R2OOH_S C_rad_out_H/NonDeC 300-1500 2.69e+11 0.00 0.00 24.30 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. -829 R3OOH_SS C_rad_out_2H 300-1500 4.47e+10 0.00 0.00 27.80 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. -830 R3OOH_SS C_rad_out_H/NonDeC 300-1500 2.88e+10 0.00 0.00 26.60 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. -831 R3OOH_SS C_rad_out_Cs2 300-1500 4.79e+10 0.00 0.00 26.30 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. -832 R4OOH_SSS C_rad_out_2H 300-1500 1.12e+10 0.00 0.00 16.30 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. -833 R4OOH_SSS C_rad_out_H/NonDeC 300-1500 1.00e+10 0.00 0.00 15.60 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. -834 R4OOH_SSS C_rad_out_Cs2 300-1500 8.71e+09 0.00 0.00 14.90 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. +//f33_intra_hydroxyl_migration +// RnOOH Y_rad_out Temp. A n a E0 DA Dn Da DE0 Rank Comments +826. RnOOH Y_rad_out 300-1500 1E+10 0 0 15 0 0 0 0 0 +827. R2OOH_S C_rad_out_2H 300-1500 3.39E+11 0 0 26.9 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. +828. R2OOH_S C_rad_out_H/NonDeC 300-1500 2.69E+11 0 0 24.3 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. +829. R3OOH_SS C_rad_out_2H 300-1500 4.47E+10 0 0 27.8 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. +830. R3OOH_SS C_rad_out_H/NonDeC 300-1500 2.88E+10 0 0 26.6 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. +831. R3OOH_SS C_rad_out_Cs2 300-1500 4.79E+10 0 0 26.3 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. +832. R4OOH_SSS C_rad_out_2H 300-1500 1.12E+10 0 0 16.3 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. +833. R4OOH_SSS C_rad_out_H/NonDeC 300-1500 1.00E+10 0 0 15.6 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. +834. R4OOH_SSS C_rad_out_Cs2 300-1500 8.71E+09 0 0 14.9 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level. + \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/intra_OH_migration/reactionAdjList.txt b/output/RMG_database/kinetics_groups/intra_OH_migration/reactionAdjList.txt index 469e256c51..a289a01844 100755 --- a/output/RMG_database/kinetics_groups/intra_OH_migration/reactionAdjList.txt +++ b/output/RMG_database/kinetics_groups/intra_OH_migration/reactionAdjList.txt @@ -1,11 +1,22 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Jing Song, Jan. 20, 2003 // +// // +////////////////////////////////////////////////////// + + +// f33 intra OH migration + RnOOH -> HORO. forward -reverse: intra_OH_migration_reverse +reverse: none Actions 1 -(1) BREAK_BOND {*2,S,*3} -(2) FORM_BOND {*1,S,*3} -(3) GAIN_RADICAL {*2,1} -(4) LOSE_RADICAL {*1,1} +(1) BREAK_BOND {*2,S,*3} +(2) FORM_BOND {*1,S,*3} +(3) GAIN_RADICAL {*2,1} +(4) LOSE_RADICAL {*1,1} diff --git a/output/RMG_database/kinetics_groups/intra_OH_migration/tree.txt b/output/RMG_database/kinetics_groups/intra_OH_migration/tree.txt index a2ac722910..9c08266d30 100755 --- a/output/RMG_database/kinetics_groups/intra_OH_migration/tree.txt +++ b/output/RMG_database/kinetics_groups/intra_OH_migration/tree.txt @@ -1,41 +1,44 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// intra_OH_migration tree -// -//////////////////////////////////////////////////////////////////////////////// +//intra-molecular hydroxyl migration +//QOOH --> HOQOH +//C.D.W., S.R. (1/21/03) + +// JS, correct typo: from "cdsingleND_rad_out" to "CdsingleND_rad_out", since name is case-sensitive + +// f33_intra_hydroxyl_migration L1: RnOOH - L2: ROOH - L2: R2OOH - L3: R2OOH_S - L3: R2OOH_D - L2: R3OOH - L3: R3OOH_SS - L3: R3OOH_SD - L3: R3OOH_DS - L2: R4OOH - L3: R4OOH_SSS - L3: R4OOH_SSD - L3: R4OOH_SDS - L3: R4OOH_DSS - L3: R4OOH_DSD + L2: ROOH + L2: R2OOH + L3: R2OOH_S + L3: R2OOH_D + L2: R3OOH + L3: R3OOH_SS + L3: R3OOH_SD + L3: R3OOH_DS + L2: R4OOH + L3: R4OOH_SSS + L3: R4OOH_SSD + L3: R4OOH_SDS + L3: R4OOH_DSS + L3: R4OOH_DSD L1: Y_rad_out - L2: Cd_rad_out - L2: Cdsingle_rad_out - L3: CdsingleH_rad_out - L3: CdsingleND_rad_out - L3: CdsingleDe_rad_out - L2: C_rad_out_single - L3: C_rad_out_2H - L3: C_rad_out_1H - L4: C_rad_out_H/NonDeC - L4: C_rad_out_H/NonDeO - L4: C_rad_out_H/OneDe - L3: C_rad_out_noH - L4: C_rad_out_NonDe - L5: C_rad_out_Cs2 - L5: C_rad_out_NDMustO - L4: C_rad_out_OneDe - L5: C_rad_out_OneDe/Cs - L5: C_rad_out_OneDe/O - L4: C_rad_out_TwoDe + L2: C_rad_out_single + L3: C_rad_out_2H + L3: C_rad_out_1H + L4: C_rad_out_H/NonDeC + L4: C_rad_out_H/NonDeO + L4: C_rad_out_H/OneDe + L3: C_rad_out_noH + L4: C_rad_out_NonDe + L5: C_rad_out_Cs2 + L5: C_rad_out_NDMustO + L4: C_rad_out_OneDe + L5: C_rad_out_OneDe/Cs + L5: C_rad_out_OneDe/O + L4: C_rad_out_TwoDe + L2: Cd_rad_out + L2: Cdsingle_rad_out + L3: CdsingleH_rad_out + L3: CdsingleND_rad_out + L3: CdsingleDe_rad_out + diff --git a/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/dictionary.txt b/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/dictionary.txt new file mode 100644 index 0000000000..09a2a54f5b --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/dictionary.txt @@ -0,0 +1,993 @@ +XSYJ +Union {XSR3J, XSR4J, XSR5J, XSR6J, XSR7J} + +XSR3J +1 *3 {R!H} 1 {2,{S,D}} +2 *4 {R!H} 0 {1,{S,D}} {3,S} +3 *1 Cs 0 {2,S} {4,S} +4 *2 Ss 0 {3,S} + +XSR3J_S +1 *3 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *1 Cs 0 {2,S} {4,S} +4 *2 Ss 0 {3,S} + +XSR3J_D +1 *3 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D} {3,S} +3 *1 Cs 0 {2,S} {4,S} +4 *2 Ss 0 {3,S} + +XSR4J +1 *3 {R!H} 1 {2,{S,D}} +2 *5 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *4 {R!H} 0 {2,{S,D}}, {4,S} +4 *1 Cs 0 {3,S} {5,S} +5 *2 Ss 0 {4,S} + +XSR4J_SS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,S} +3 *4 {R!H} 0 {2,S}, {4,S} +4 *1 Cs 0 {3,S} {5,S} +5 *2 Ss 0 {4,S} + +XSR4J_SD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,S} +3 *4 {R!H} 0 {2,S}, {4,S} +4 *1 Cs 0 {3,S} {5,S} +5 *2 Ss 0 {4,S} + +XSR4J_DS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,D} +3 *4 {R!H} 0 {2,D}, {4,S} +4 *1 Cs 0 {3,S} {5,S} +5 *2 Ss 0 {4,S} + +XSR4J_DD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,D} +3 *4 {R!H} 0 {2,D}, {4,S} +4 *1 Cs 0 {3,S} {5,S} +5 *2 Ss 0 {4,S} + +XSR5J +1 *3 {R!H} 1 {2,{S,D}} +2 *5 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *6 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *4 {R!H} 0 {3,{S,D}}, {5,S} +5 *1 Cs 0 {4,S} {6,S} +6 *2 Ss 0 {5,S} + +XSR5J_SSS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *4 {R!H} 0 {3,S}, {5,S} +5 *1 Cs 0 {4,S} {6,S} +6 *2 Ss 0 {5,S} + +XSR5J_SSD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *4 {R!H} 0 {3,S}, {5,S} +5 *1 Cs 0 {4,S} {6,S} +6 *2 Ss 0 {5,S} + +XSR5J_SDS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,D} +3 *6 {R!H} 0 {2,D}, {4,S} +4 *4 {R!H} 0 {3,S}, {5,S} +5 *1 Cs 0 {4,S} {6,S} +6 *2 Ss 0 {5,S} + +XSR5J_DSS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,D} +4 *4 {R!H} 0 {3,D}, {5,S} +5 *1 Cs 0 {4,S} {6,S} +6 *2 Ss 0 {5,S} + +XSR5J_SDD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,D} +3 *6 {R!H} 0 {2,D}, {4,S} +4 *4 {R!H} 0 {3,S}, {5,S} +5 *1 Cs 0 {4,S} {6,S} +6 *2 Ss 0 {5,S} + +XSR5J_DSD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,D} +4 *4 {R!H} 0 {3,D}, {5,S} +5 *1 Cs 0 {4,S} {6,S} +6 *2 Ss 0 {5,S} + +XSR5J_DDS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,D} +3 *6 {R!H} 0 {2,D}, {4,D} +4 *4 {R!H} 0 {3,D}, {5,S} +5 *1 Cs 0 {4,S} {6,S} +6 *2 Ss 0 {5,S} + +XSR5J_DDD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,D} +3 *6 {R!H} 0 {2,D}, {4,D} +4 *4 {R!H} 0 {3,D}, {5,S} +5 *1 Cs 0 {4,S} {6,S} +6 *2 Ss 0 {5,S} + +XSR6J +1 *3 {R!H} 1 {2,{S,D}} +2 *5 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *6 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *7 {R!H} 0 {3,{S,D}}, {5,{S,D}} +5 *4 {R!H} 0 {4,{S,D}}, {6,S} +6 *1 Cs 0 {5,S} {7,S} +7 *2 Ss 0 {6,S} + +XSR7J +1 *3 {R!H} 1 {2,{S,D}} +2 *5 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *6 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *7 {R!H} 0 {3,{S,D}}, {5,{S,D}} +5 *8 {R!H} 0 {4,{S,D}}, {6,{S,D}} +6 *4 {R!H} 0 {5,{S,D}}, {7,S} +7 *1 Cs 0 {6,S} {8,S} +8 *2 Ss 0 {7,S} + +YJ +union {CJ, SJ, CJ-3, SJ-3} + +// Need to define CJ-3 en SJ-3 because ring is to small to define *4 and *5 which are equal + +// +// RJ Tree for 4 and more membered rings +// + +CJ +Union {CsJ, CdsJ, CdsJ-2} + +CsJ +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-Cs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-CsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-CsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-CsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-Cd +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-CdHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CdSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-CdOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-CdOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-Ss +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-SsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-SsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-SsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-SsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ +1 *3 C 1 {2,D}, {3,S} +2 *5 C 0 {1,D} +3 R 0 {1,S} + +CdsJ-H +1 *3 C 1 {2,D}, {3,S} +2 *5 C 0 {1,D} +3 H 0 {1,S} + +CdsJ-Cs +1 *3 C 1 {2,D}, {3,S} +2 *5 C 0 {1,D} +3 Cs 0 {1,S} + +CdsJ-Cd +1 *3 C 1 {2,D}, {3,S} +2 *5 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ-Ss +1 *3 C 1 {2,D}, {3,S} +2 *5 C 0 {1,D} +3 Ss 0 {1,S} + +CdsJ-2 +1 *3 C 1 {2,D}, {3,S} +2 R 0 {1,D} +3 *5 R 0 {1,S} + +CdsJ_C-2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *5 R 0 {1,S} + +CdsJ_C-Cs2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *5 Cs 0 {1,S} + +CdsJ_C-Cd2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *5 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ_C-Ss2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *5 Ss 0 {1,S} + +CdsJ_S-2 +1 *3 C 1 {2,D}, {3,S} +2 S 0 {1,D} +3 *5 R 0 {1,S} + +SJ +1 *3 Ss 1 {2,S} +2 *5 R 0 {1,S} + +SsJ +1 *3 Ss 1 {2,S} +2 *5 R 0 {1,S} + +SsJ-Cs +1 *3 Ss 1 {2,S} +2 *5 Cs 0 {1,S} + +SsJ-Ss +1 *3 Ss 1 {2,S} +2 *5 Ss 0 {1,S} + +SsJ-OneDe +1 *3 Ss 1 {2,S} +2 *5 {Cd,Ct,Cb,CO} 0 {1,S} + +SsJ-Cd +1 *3 Ss 1 {2,S} +2 *5 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + +// 3-membered rings have to dealt with seperately as *4 = *5 + +CJ-3 +Union {CsJ-3, CdsJ-3, CdsJ-3-2} + +CsJ-3 +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-Cs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-CsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-3-CsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-3-Cd +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-CdHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CdSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-3-CdOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CdCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CdOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-3-Ss +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-SsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-3-SsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ-3 +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 R 0 {1,S} + +CdsJ-3-H +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 H 0 {1,S} + +CdsJ-3-Cs +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Cs 0 {1,S} + +CdsJ-3-Cd +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ-3-Ss +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Ss 0 {1,S} + +CdsJ-3-2 +1 *3 C 1 {2,D}, {3,S} +2 R 0 {1,D} +3 *4 R 0 {1,S} + +CdsJ_C-3-2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 R 0 {1,S} + +CdsJ_C-3-Cs2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Cs 0 {1,S} + +CdsJ_C-3-Cd2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ_C-3-Ss2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Ss 0 {1,S} + +CdsJ_S-3-2 +1 *3 C 1 {2,D}, {3,S} +2 S 0 {1,D} +3 *4 R 0 {1,S} + +SJ-3 +1 *3 Ss 1 {2,S} +2 *4 R 0 {1,S} + +SsJ-3 +1 *3 Ss 1 {2,S} +2 *4 R 0 {1,S} + +SsJ-3-Cs +1 *3 Ss 1 {2,S} +2 *4 Cs 0 {1,S} + +SsJ-3-Ss +1 *3 Ss 1 {2,S} +2 *4 Ss 0 {1,S} + +SsJ-3-OneDe +1 *3 Ss 1 {2,S} +2 *4 {Cd,Ct,Cb,CO} 0 {1,S} + +SsJ-3-Cd +1 *3 Ss 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + + +// +// +// + +// always S bond with Ss implied in group + + +C-RRR +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +C-RRC +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +C-(NonDe)C +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 {H,Cs,Os,Ss} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +C-HHC +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +C-CsHC +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +C-CsCsC +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C-(OneDe)C +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +C-(TwoDe)C +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 C 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +C-RRS +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 S 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +C-(NonDe)S +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 S 0 {1,S} +3 {H,Cs,Os,Ss} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +C-HHS +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 S 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +C-CsHS +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 S 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +C-CsCsS +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 S 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C-(OneDe)S +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 S 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +C-(TwoDe)S +1 *1 Cs 0 {2,S} {3,S} {4,S} +2 *4 S 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +S-R +1 *2 S 0 {2,S} +2 R 0 {1,S} + +S-H +1 *2 S 0 {2,S} +2 H 0 {1,S} + +S-Cs +1 *2 S 0 {2,S} +2 Cs 0 {1,S} + +S-Ss +1 *2 S 0 {2,S} +2 Ss 0 {1,S} \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/forbiddenGroups.txt new file mode 100644 index 0000000000..04bf150b79 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/forbiddenGroups.txt @@ -0,0 +1,3 @@ +1and3_bound +1 *3 R!H 1 {2,{S,D}} +2 *1 Cs 0 {1,{S,D}} diff --git a/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/rateLibrary.txt b/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/rateLibrary.txt new file mode 100644 index 0000000000..fae996e48c --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/rateLibrary.txt @@ -0,0 +1,6 @@ + +Arrhenius_EP + +// CBS-QB3 calculations + +1 XSYJ YJ C-RRR S-R 300-1500 1.0E+12 0 0 50.0 0 0 0 0 0 Aaron Vandeputte CBS-QB3 HO diff --git a/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/reactionAdjList.txt b/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/reactionAdjList.txt new file mode 100644 index 0000000000..39c0e64fe6 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/reactionAdjList.txt @@ -0,0 +1,22 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Aaron Vandeputte 11 aug 2009 // +// // +////////////////////////////////////////////////////// + + +// f01 Intramolecular substitution on S + +XSYJ -> SY + XJ + +forward +reverse(f26): Ring_Opening_bySradical + +Actions 1 +(1) BREAK_BOND {*1,S,*2} +(2) FORM_BOND {*1,S,*3} +(3) GAIN_RADICAL {*2,1} +(4) LOSE_RADICAL {*3,1} + diff --git a/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/tree.txt b/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/tree.txt new file mode 100644 index 0000000000..93a73ba85e --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/tree.txt @@ -0,0 +1,185 @@ +//Intramolecular substitution reaction + +L1: XSYJ + L2: XSR3J + L3: XSR3J_S + L3: XSR3J_D + L2: XSR4J + L3: XSR4J_SS + L3: XSR4J_SD + L3: XSR4J_DS + L3: XSR4J_DD + L2: XSR5J + L3: XSR5J_SSS + L3: XSR5J_SSD + L3: XSR5J_SDS + L3: XSR5J_DSS + L3: XSR5J_DDS + L3: XSR5J_DSD + L3: XSR5J_SDD + L3: XSR5J_DDD + L2: XSR6J + L2: XSR7J + +// Radical tree Radical - First group is ring group + Second and Third are the other two groups neighboring the radical centre +// Importance of defining the group that is part of the ring is not yet clear + +L1: YJ + L2: CJ + L3: CsJ + L4: CsJ-Cs + L5: CsJ-CsHH + L5: CsJ-CsCsH + L5: CsJ-CsCsCs + L5: CsJ-CsSsH + L5: CsJ-CsSsSs + L5: CsJ-CsCsSs + L5: CsJ-CsOneDe + L6: CsJ-CsOneDeH + L7: CsJ-CsCdH + L6: CsJ-CsOneDeCs + L7: CsJ-CsCdCs + L6: CsJ-CsOneDeSs + L7: CsJ-CsCdSs + L5: CsJ-CsTwoDe + L4: CsJ-Cd + L5: CsJ-CdHH + L5: CsJ-CdCsH + L5: CsJ-CdCsCs + L5: CsJ-CdSsH + L5: CsJ-CdSsSs + L5: CsJ-CdCsSs + L5: CsJ-CdOneDe + L6: CsJ-CdOneDeH + L7: CsJ-CdCdH + L6: CsJ-CdOneDeCs + L7: CsJ-CdCdCs + L6: CsJ-CdOneDeSs + L7: CsJ-CdCdSs + L5: CsJ-CdTwoDe + L4: CsJ-Ss + L5: CsJ-SsHH + L5: CsJ-SsCsH + L5: CsJ-SsCsCs + L5: CsJ-SsSsH + L5: CsJ-SsSsSs + L5: CsJ-SsCsSs + L5: CsJ-SsOneDe + L6: CsJ-SsOneDeH + L7: CsJ-SsCdH + L6: CsJ-SsOneDeCs + L7: CsJ-SsCdCs + L6: CsJ-SsOneDeSs + L7: CsJ-SsCdSs + L3: CdsJ + L4: CdsJ-H + L4: CdsJ-Cs + L4: CdsJ-Cd + L4: CdsJ-Ss + +// -2 : Double bound not part of ring + + L3: CdsJ-2 + L4: CdsJ_C-2 + L5: CdsJ_C-Cs2 + L5: CdsJ_C-Cd2 + L5: CdsJ_C-Ss2 + L4: CdsJ_S-2 + L2: SJ + L3: SsJ + L4: SsJ-Cs + L4: SsJ-Ss + L4: SsJ-OneDe + L5: SsJ-Cd + + + L2: CJ-3 + L3: CsJ-3 + L4: CsJ-3-Cs + L5: CsJ-3-CsHH + L5: CsJ-3-CsCsH + L5: CsJ-3-CsCsCs + L5: CsJ-3-CsSsH + L5: CsJ-3-CsSsSs + L5: CsJ-3-CsCsSs + L5: CsJ-3-CsOneDe + L6: CsJ-3-CsOneDeH + L7: CsJ-3-CsCdH + L6: CsJ-3-CsOneDeCs + L7: CsJ-3-CsCdCs + L6: CsJ-3-CsOneDeSs + L7: CsJ-3-CsCdSs + L5: CsJ-3-CsTwoDe + L4: CsJ-3-Cd + L5: CsJ-3-CdHH + L5: CsJ-3-CdCsH + L5: CsJ-3-CdCsCs + L5: CsJ-3-CdSsH + L5: CsJ-3-CdSsSs + L5: CsJ-3-CdCsSs + L5: CsJ-3-CdOneDe + L6: CsJ-3-CdOneDeH + L7: CsJ-3-CdCdH + L6: CsJ-3-CdOneDeCs + L7: CsJ-3-CdCdCs + L6: CsJ-3-CdOneDeSs + L7: CsJ-3-CdCdSs + L5: CsJ-3-CdTwoDe + L4: CsJ-3-Ss + L5: CsJ-3-SsHH + L5: CsJ-3-SsCsH + L5: CsJ-3-SsCsCs + L5: CsJ-3-SsSsH + L5: CsJ-3-SsSsSs + L5: CsJ-3-SsCsSs + L5: CsJ-3-SsOneDe + L6: CsJ-3-SsOneDeH + L7: CsJ-3-SsCdH + L6: CsJ-3-SsOneDeCs + L7: CsJ-3-SsCdCs + L6: CsJ-3-SsOneDeSs + L7: CsJ-3-SsCdSs + L3: CdsJ-3 + L4: CdsJ-3-H + L4: CdsJ-3-Cs + L4: CdsJ-3-Cd + L4: CdsJ-3-Ss + +// -2 : Double bound not part of ring + + L3: CdsJ-3-2 + L3: CdsJ_C-3-2 + L4: CdsJ_C-3-Cs2 + L4: CdsJ_C-3-Cd2 + L4: CdsJ_C-3-Ss2 + L3: CdsJ_S-3-2 + L2: SJ-3 + L3: SsJ-3 + L4: SsJ-3-Cs + L4: SsJ-3-Ss + L4: SsJ-3-OneDe + L5: SsJ-3-Cd + + + +L1: C-RRR + L2: C-RRC + L3: C-(NonDe)C + L4: C-HHC + L4: C-CsHC + L4: C-CsCsC + L3: C-(OneDe)C + L3: C-(TwoDe)C + L2: C-RRS + L3: C-(NonDe)S + L4: C-HHS + L4: C-CsHS + L4: C-CsCsS + L3: C-(OneDe)S + L3: C-(TwoDe)S + + +L1: S-R + L2: S-H + L2: S-Cs + L2: S-Ss diff --git a/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/dictionary.txt b/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/dictionary.txt new file mode 100644 index 0000000000..494570c658 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/dictionary.txt @@ -0,0 +1,709 @@ +XSYJ +Union {XSR3J, XSR4J, XSR5J, XSR6J, XSR7J} + +XSR3J +1 *3 {R!H} 1 {2,{S,D}} +2 *2 Ss 0 {1,{S,D}} {3,S} +3 *1 C 0 {2,S} + +XSR3J_S +1 *3 {R!H} 1 {2,S} +2 *2 Ss 0 {1,S} {3,S} +3 *1 C 0 {2,S} + +XSR4J +1 *3 {R!H} 1 {2,{S,D}} +2 *4 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *2 Ss 0 {2,{S,D}}, {4,S} +4 *1 C 0 {3,S} + +XSR4J_SS +1 *3 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *2 Ss 0 {2,S}, {4,S} +4 *1 C 0 {3,S} + +XSR4J_SD +1 *3 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,S} +3 *2 Ss 0 {2,S}, {4,S} +4 *1 C 0 {3,S} + +XSR5J +1 *3 {R!H} 1 {2,{S,D}} +2 *4 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *5 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *2 Ss 0 {3,{S,D}}, {5,S} +5 *1 C 0 {4,S} + +XSR5J_SSS +1 *3 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 Ss 0 {3,S}, {5,S} +5 *1 C 0 {4,S} + +XSR5J_SSD +1 *3 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 Ss 0 {3,S}, {5,S} +5 *1 C 0 {4,S} + +XSR5J_SDS +1 *3 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,D} +3 *5 {R!H} 0 {2,D}, {4,S} +4 *2 Ss 0 {3,S}, {5,S} +5 *1 C 0 {4,S} + +XSR5J_SDD +1 *3 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,D} +3 *5 {R!H} 0 {2,D}, {4,S} +4 *2 Ss 0 {3,S}, {5,S} +5 *1 C 0 {4,S} + +XSR6J +1 *3 {R!H} 1 {2,{S,D}} +2 *4 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *5 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *6 {R!H} 0 {3,{S,D}}, {5,{S,D}} +5 *2 Ss 0 {4,{S,D}}, {6,S} +6 *1 C 0 {5,S} + +XSR7J +1 *3 {R!H} 1 {2,{S,D}} +2 *4 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *5 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *6 {R!H} 0 {3,{S,D}}, {5,{S,D}} +5 *7 {R!H} 0 {4,{S,D}}, {6,{S,D}} +6 *2 Ss 0 {5,{S,D}}, {7,S} +7 *1 C 0 {6,S} + +YJ +union {CJ, SJ, CJ-3, SJ-3} + +// Need to define CJ-3 en SJ-3 because ring is to small to define *2 and *4 which are equal + +// +// RJ Tree for 4 and more membered rings +// + +CJ +Union {CsJ, CdsJ, CdsJ-2} + +CsJ +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-Cs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-CsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-CsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-CsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-Cd +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-CdHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CdSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-CdOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-CdOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-Ss +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-SsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-SsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-SsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-SsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 R 0 {1,S} + +CdsJ-H +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 H 0 {1,S} + +CdsJ-Cs +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Cs 0 {1,S} + +CdsJ-Cd +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ-Ss +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Ss 0 {1,S} + +CdsJ-2 +1 *3 C 1 {2,D}, {3,S} +2 R 0 {1,D} +3 *4 R 0 {1,S} + +CdsJ_C-2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 R 0 {1,S} + +CdsJ_C-Cs2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Cs 0 {1,S} + +CdsJ_C-Cd2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ_C-Ss2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Ss 0 {1,S} + +CdsJ_S-2 +1 *3 C 1 {2,D}, {3,S} +2 S 0 {1,D} +3 *4 R 0 {1,S} + +SJ +1 *3 Ss 1 {2,S} +2 *4 R 0 {1,S} + +SsJ +1 *3 Ss 1 {2,S} +2 *4 R 0 {1,S} + +SsJ-Cs +1 *3 Ss 1 {2,S} +2 *4 Cs 0 {1,S} + +SsJ-Ss +1 *3 Ss 1 {2,S} +2 *4 Ss 0 {1,S} + +SsJ-OneDe +1 *3 Ss 1 {2,S} +2 *4 {Cd,Ct,Cb,CO} 0 {1,S} + +SsJ-Cd +1 *3 Ss 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + +// 3-membered rings have to dealt with seperately as *2 = *4 + +CJ-3 +Union {CsJ-3, CdsJ-3} + +CsJ-3 +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-SsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-3-SsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ-3 +1 *3 C 1 {2,D}, {3,S} +2 R 0 {1,D} +3 *2 Ss 0 {1,S} + +SJ-3 +1 *3 Ss 1 {2,S} +2 *2 Ss 0 {1,S} + +// +// R-H Tree +// + +C +Union {C-RRR, Cds-R, Ct} + +C-RRR +1 *1 C 0 {2,S} {3,S} {4,S} +2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +C-NonDe +1 *1 C 0 {2,S} {3,S} {4,S} +2 {H,Cs,Os,Ss} 0 {1,S} +3 {H,Cs,Os,Ss} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +C-HHH +1 *1 C 0 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +C-CsHH +1 *1 C 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +C-CsCsH +1 *1 C 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +C-CsCsCs +1 *1 C 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C-OneS +1 *1 C 0 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 {H,Cs,Os} 0 {1,S} +4 {H,Cs,Os} 0 {1,S} + +C-SsHH +1 *1 C 0 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +C-SsCsH +1 *1 C 0 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +C-SsCsCs +1 *1 C 0 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C-OneDe +1 *1 C 0 {2,S} {3,S} {4,S} +2 {Cd,Ct,Cb,CO} 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +C-CdHH +1 *1 C 0 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +C-CdCsH +1 *1 C 0 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +C-CdCsCs +1 *1 C 0 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C-CdSsH +1 *1 C 0 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +C-CdSsCs +1 *1 C 0 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +C-CdSsSs +1 *1 C 0 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +C-CtHH +1 *1 C 0 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +C-CtCsH +1 *1 C 0 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +C-CtCsCs +1 *1 C 0 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C-CtSsH +1 *1 C 0 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +C-CtSsCs +1 *1 C 0 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +C-CtSsSs +1 *1 C 0 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +Cds-R +1 *1 Cd 0 {2,S} {3,D} +2 R 0 {1,S} +3 R 0 {1,D} + +Ct +1 *1 Ct 0 \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/forbiddenGroups.txt new file mode 100644 index 0000000000..92335629af --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/forbiddenGroups.txt @@ -0,0 +1,9 @@ +RR_13 +1 *1 R 0 {2,{S,D}} +2 *3 R 1 {1,{S,D}} + +// Exception + +RR_birad +1 *3 R 1 {2,{S,D}} +2 R 1 {1,{S,D}} \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/rateLibrary.txt b/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/rateLibrary.txt new file mode 100644 index 0000000000..e1386597d1 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/rateLibrary.txt @@ -0,0 +1,10 @@ + +Arrhenius_EP + +// CBS-QB3 calculations + +1 XSYJ C YJ 300-1500 1.0E+12 0.0 0.00 50.0 0 0 0 0 0 A. G. Vandeputte + +2 XSR3J_S C-HHH CsJ-3-SsHH 300-1500 1.03E+09 1.057 0.00 45.5 0 0 0 0 3 A. G. Vandeputte +3 XSR4J_SS C-HHH CsJ-CsHH 300-1500 6.76E+10 0.394 0.00 45.7 0 0 0 0 3 A. G. Vandeputte +4 XSR4J_SS C-HHH CsJ-SsHH 300-1500 1.51E+11 0.327 0.00 55.1 0 0 0 0 3 A. G. Vandeputte diff --git a/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/reactionAdjList.txt b/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/reactionAdjList.txt new file mode 100644 index 0000000000..8975920cd5 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/reactionAdjList.txt @@ -0,0 +1,21 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Aaron Vandeputte 11 aug 2009 // +// // +////////////////////////////////////////////////////// + +// f01 Intramolecular substitution on S + +XSYJ -> XSYJ + +thermo_consistence: + + +Actions 1 +(1) BREAK_BOND {*1,S,*2} +(2) FORM_BOND {*1,S,*3} +(3) GAIN_RADICAL {*2,1} +(4) LOSE_RADICAL {*3,1} + diff --git a/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/tree.txt b/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/tree.txt new file mode 100644 index 0000000000..66b7d52ea9 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/tree.txt @@ -0,0 +1,133 @@ +//Intramolecular substitution reaction + +L1: XSYJ + L2: XSR3J + L3: XSR3J_S + L2: XSR4J + L3: XSR4J_SS + L3: XSR4J_SD + L2: XSR5J + L3: XSR5J_SSS + L3: XSR5J_SSD + L3: XSR5J_SDS + L3: XSR5J_SDD + L2: XSR6J + L2: XSR7J + +// Radical tree Radical - First group is ring group + Second and Third are the other two groups neighboring the radical centre +// Importance of defining the group that is part of the ring is not yet clear + +L1: YJ + L2: CJ + L3: CsJ + L4: CsJ-Cs + L5: CsJ-CsHH + L5: CsJ-CsCsH + L5: CsJ-CsCsCs + L5: CsJ-CsSsH + L5: CsJ-CsSsSs + L5: CsJ-CsCsSs + L5: CsJ-CsOneDe + L6: CsJ-CsOneDeH + L7: CsJ-CsCdH + L6: CsJ-CsOneDeCs + L7: CsJ-CsCdCs + L6: CsJ-CsOneDeSs + L7: CsJ-CsCdSs + L5: CsJ-CsTwoDe + L4: CsJ-Cd + L5: CsJ-CdHH + L5: CsJ-CdCsH + L5: CsJ-CdCsCs + L5: CsJ-CdSsH + L5: CsJ-CdSsSs + L5: CsJ-CdCsSs + L5: CsJ-CdOneDe + L6: CsJ-CdOneDeH + L7: CsJ-CdCdH + L6: CsJ-CdOneDeCs + L7: CsJ-CdCdCs + L6: CsJ-CdOneDeSs + L7: CsJ-CdCdSs + L5: CsJ-CdTwoDe + L4: CsJ-Ss + L5: CsJ-SsHH + L5: CsJ-SsCsH + L5: CsJ-SsCsCs + L5: CsJ-SsSsH + L5: CsJ-SsSsSs + L5: CsJ-SsCsSs + L5: CsJ-SsOneDe + L6: CsJ-SsOneDeH + L7: CsJ-SsCdH + L6: CsJ-SsOneDeCs + L7: CsJ-SsCdCs + L6: CsJ-SsOneDeSs + L7: CsJ-SsCdSs + L3: CdsJ + L4: CdsJ-H + L4: CdsJ-Cs + L4: CdsJ-Cd + L4: CdsJ-Ss + +// -2 : Double bound not part of ring + + L3: CdsJ-2 + L4: CdsJ_C-2 + L4: CdsJ_C-Cs2 + L4: CdsJ_C-Cd2 + L4: CdsJ_C-Ss2 + L4: CdsJ_S-2 + L2: SJ + L3: SsJ + L4: SsJ-Cs + L4: SsJ-Ss + L4: SsJ-OneDe + L5: SsJ-Cd + + L2: CJ-3 + L3: CsJ-3 + L4: CsJ-3-SsHH + L4: CsJ-3-SsCsH + L4: CsJ-3-SsCsCs + L4: CsJ-3-SsSsH + L4: CsJ-3-SsSsSs + L4: CsJ-3-SsCsSs + L4: CsJ-3-SsOneDe + L5: CsJ-3-SsOneDeH + L6: CsJ-3-SsCdH + L5: CsJ-3-SsOneDeCs + L6: CsJ-3-SsCdCs + L5: CsJ-3-SsOneDeSs + L6: CsJ-3-SsCdSs + L4: CsJ-3-SsTwoDe + L3: CdsJ-3 + + L2: SJ-3 + +L1: C + L2: C-RRR + L3: C-NonDe + L4: C-HHH + L4: C-CsHH + L4: C-CsCsH + L4: C-CsCsCs + L4: C-OneS + L5: C-SsHH + L5: C-SsCsH + L5: C-SsCsCs + L3: C-OneDe + L4: C-CdHH + L4: C-CdCsH + L4: C-CdCsCs + L4: C-CdSsH + L4: C-CdSsCs + L4: C-CdSsSs + L4: C-CtHH + L4: C-CtCsH + L4: C-CtCsCs + L4: C-CtSsH + L4: C-CtSsCs + L4: C-CtSsSs + L2: Cds-R + L2: Ct \ No newline at end of file diff --git a/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/dictionary.txt b/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/dictionary.txt new file mode 100644 index 0000000000..6650a6d5f4 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/dictionary.txt @@ -0,0 +1,1190 @@ +XSYJ +Union {XSR3J, XSR4J, XSR5J, XSR6J, XSR7J} + +XSR3J +1 *3 {R!H} 1 {2,{S,D}} +2 *4 {R!H} 0 {1,{S,D}} {3,S} +3 *1 Ss 0 {2,S} {4,S} +4 *2 R 0 {3,S} + +XSR3J_S +1 *3 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S} {3,S} +3 *1 Ss 0 {2,S} {4,S} +4 *2 R 0 {3,S} + +XSR3J_D +1 *3 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D} {3,S} +3 *1 Ss 0 {2,S} {4,S} +4 *2 R 0 {3,S} + +XSR4J +1 *3 {R!H} 1 {2,{S,D}} +2 *5 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *4 {R!H} 0 {2,{S,D}}, {4,S} +4 *1 Ss 0 {3,S} {5,S} +5 *2 R 0 {4,S} + +XSR4J_SS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,S} +3 *4 {R!H} 0 {2,S}, {4,S} +4 *1 Ss 0 {3,S} {5,S} +5 *2 R 0 {4,S} + +XSR4J_SD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,S} +3 *4 {R!H} 0 {2,S}, {4,S} +4 *1 Ss 0 {3,S} {5,S} +5 *2 R 0 {4,S} + +XSR4J_DS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,D} +3 *4 {R!H} 0 {2,D}, {4,S} +4 *1 Ss 0 {3,S} {5,S} +5 *2 R 0 {4,S} + +XSR4J_DD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,D} +3 *4 {R!H} 0 {2,D}, {4,S} +4 *1 Ss 0 {3,S} {5,S} +5 *2 R 0 {4,S} + +XSR5J +1 *3 {R!H} 1 {2,{S,D}} +2 *5 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *6 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *4 {R!H} 0 {3,{S,D}}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 *2 R 0 {5,S} + +XSR5J_SSS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *4 {R!H} 0 {3,S}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 *2 R 0 {5,S} + +XSR5J_SSD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *4 {R!H} 0 {3,S}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 *2 R 0 {5,S} + +XSR5J_SDS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,D} +3 *6 {R!H} 0 {2,D}, {4,S} +4 *4 {R!H} 0 {3,S}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 *2 R 0 {5,S} + +XSR5J_DSS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,D} +4 *4 {R!H} 0 {3,D}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 *2 R 0 {5,S} + +XSR5J_SDD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,D} +3 *6 {R!H} 0 {2,D}, {4,S} +4 *4 {R!H} 0 {3,S}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 *2 R 0 {5,S} + +XSR5J_DSD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,D} +4 *4 {R!H} 0 {3,D}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 *2 R 0 {5,S} + +XSR5J_DDS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,D} +3 *6 {R!H} 0 {2,D}, {4,D} +4 *4 {R!H} 0 {3,D}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 *2 R 0 {5,S} + +XSR5J_DDD +1 *3 {R!H} 1 {2,D} +2 *5 {R!H} 0 {1,D}, {3,D} +3 *6 {R!H} 0 {2,D}, {4,D} +4 *4 {R!H} 0 {3,D}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 *2 R 0 {5,S} + +XSR6J +1 *3 {R!H} 1 {2,{S,D}} +2 *5 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *6 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *7 {R!H} 0 {3,{S,D}}, {5,{S,D}} +5 *4 {R!H} 0 {4,{S,D}}, {6,S} +6 *1 Ss 0 {5,S} {7,S} +7 *2 R 0 {6,S} + +XSR6J_SSSS +1 *3 {R!H} 1 {2,S} +2 *5 {R!H} 0 {1,S}, {3,S} +3 *6 {R!H} 0 {2,S}, {4,S} +4 *7 {R!H} 0 {3,S}, {5,S} +5 *4 {R!H} 0 {4,S}, {6,S} +6 *1 Ss 0 {5,S} {7,S} +7 *2 R 0 {6,S} + +XSR7J +1 *3 {R!H} 1 {2,{S,D}} +2 *5 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *6 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *7 {R!H} 0 {3,{S,D}}, {5,{S,D}} +5 *8 {R!H} 0 {4,{S,D}}, {6,{S,D}} +6 *4 {R!H} 0 {5,{S,D}}, {7,S} +7 *1 Ss 0 {6,S} {8,S} +8 *2 R 0 {7,S} + +YJ +union {CJ, SJ, CJ-3, SJ-3} + +// Need to define CJ-3 en SJ-3 because ring is to small to define *4 and *5 which are equal + +// +// RJ Tree for 4 and more membered rings +// + +CJ +Union {CsJ, CdsJ,CdsJ-2} + +CsJ +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-Cs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-CsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-CsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-CsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-Cd +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-CdHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CdSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-CdOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-CdOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-Ss +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-SsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-SsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-SsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-SsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *5 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ +1 *3 C 1 {2,D}, {3,S} +2 *5 C 0 {1,D} +3 R 0 {1,S} + +CdsJ-H +1 *3 C 1 {2,D}, {3,S} +2 *5 C 0 {1,D} +3 H 0 {1,S} + +CdsJ-Cs +1 *3 C 1 {2,D}, {3,S} +2 *5 C 0 {1,D} +3 Cs 0 {1,S} + +CdsJ-Cd +1 *3 C 1 {2,D}, {3,S} +2 *5 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ-Ss +1 *3 C 1 {2,D}, {3,S} +2 *5 C 0 {1,D} +3 Ss 0 {1,S} + +CdsJ-2 +1 *3 C 1 {2,D}, {3,S} +2 R 0 {1,D} +3 *5 R 0 {1,S} + +CdsJ_C-2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *5 R 0 {1,S} + +CdsJ_C-Cs2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *5 Cs 0 {1,S} + +CdsJ_C-Cd2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *5 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ_C-Ss2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *5 Ss 0 {1,S} + +CdsJ_S-2 +1 *3 C 1 {2,D}, {3,S} +2 S 0 {1,D} +3 *5 R 0 {1,S} + +SJ +1 *3 Ss 1 {2,S} +2 *5 R 0 {1,S} + +SsJ +1 *3 Ss 1 {2,S} +2 *5 R 0 {1,S} + +SsJ-Cs +1 *3 Ss 1 {2,S} +2 *5 Cs 0 {1,S} + +SsJ-Ss +1 *3 Ss 1 {2,S} +2 *5 Ss 0 {1,S} + +SsJ-OneDe +1 *3 Ss 1 {2,S} +2 *5 {Cd,Ct,Cb,CO} 0 {1,S} + +SsJ-Cd +1 *3 Ss 1 {2,S} +2 *5 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + +// 3-membered rings have to dealt with seperately as *4 = *5 + +CJ-3 +Union {CsJ-3, CdsJ-3, CdsJ-3-2} + +CsJ-3 +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-Cs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-CsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-3-CsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-3-Cd +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-CdHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CdSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-3-CdOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CdCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CdOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-3-Ss +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-SsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-3-SsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ-3 +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 R 0 {1,S} + +CdsJ-3-H +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 H 0 {1,S} + +CdsJ-3-Cs +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Cs 0 {1,S} + +CdsJ-3-Cd +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ-3-Ss +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Ss 0 {1,S} + +CdsJ-3-2 +1 *3 C 1 {2,D}, {3,S} +2 R 0 {1,D} +3 *4 R 0 {1,S} + +CdsJ_C-3-2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 R 0 {1,S} + +CdsJ_C-3-Cs2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Cs 0 {1,S} + +CdsJ_C-3-Cd2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ_C-3-Ss2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Ss 0 {1,S} + +CdsJ_S-3-2 +1 *3 C 1 {2,D}, {3,S} +2 S 0 {1,D} +3 *4 R 0 {1,S} + +SJ-3 +1 *3 Ss 1 {2,S} +2 *4 R 0 {1,S} + +SsJ-3 +1 *3 Ss 1 {2,S} +2 *4 R 0 {1,S} + +SsJ-3-Cs +1 *3 Ss 1 {2,S} +2 *4 Cs 0 {1,S} + +SsJ-3-Ss +1 *3 Ss 1 {2,S} +2 *4 Ss 0 {1,S} + +SsJ-3-OneDe +1 *3 Ss 1 {2,S} +2 *4 {Cd,Ct,Cb,CO} 0 {1,S} + +SsJ-3-Cd +1 *3 Ss 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + +// +// R-H Tree +// + +S-RR +1 *1 Ss 0 {2,S} {3,S} +2 *2 R 0 {1,S} +3 *4 R 0 {1,S} + +S-HC +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 *4 C 0 {1,S} + +S-CC +1 *1 Ss 0 {2,S} {3,S} +2 *2 C 0 {1,S} +3 *4 C 0 {1,S} + +S-CsC +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} +3 *4 C 0 {1,S} + +S-Cs(NonDe)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} + +S-Cs(HHH)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} + +S-Cs(CsHH)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 Cs 0 {2,S} + +S-Cs(CsCsH)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 H 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +S-Cs(CsCsCs)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +S-Cs(De)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 R 0 {2,S} +6 R 0 {2,S} + +S-Cs(OneDe)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} + +S-Cs(CdHH)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 Cd 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} + +S-Cs(CdCsH)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 Cd 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +S-Cs(CdCsCs)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 Cd 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +S-Cs(CtHH)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 Ct 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} + +S-Cs(CtCsH)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 Ct 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +S-Cs(CtCsCs)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 Ct 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +S-Cs(TwoDe)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {H,Cs} 0 {2,S} + +S-Cs(ThreeDe)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *4 C 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +S-CdC +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} +3 *4 C 0 {1,S} +4 C 0 {2,D} + +S-Cds(H)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 *4 C 0 {1,S} +4 C 0 {2,D} +5 H 0 {2,S} + +S-Cds(Cs)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cd 0 {1,S} {4,D} {5,S} +3 *4 C 0 {1,S} +4 C 0 {2,D} +5 Cs 0 {2,S} + +S-CtC +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ct 0 {1,S} +3 *4 C 0 {1,S} + +S-CbC +1 *1 Ss 0 {2,S} {3,S} +2 *2 Cb 0 {1,S} +3 *4 C 0 {1,S} + +S-CSs +1 *1 Ss 0 {2,S} {3,S} +2 *4 S 0 {1,S} +3 *2 C 0 {1,S} + +S-CsSs +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Cs 0 {1,S} + +S-Cs(HHH)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsHH)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsCsH)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsCsCs)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-CdSs +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-Cds(H)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} + +S-Cds(Cs)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} + +S-CtSs +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Ct 0 {1,S} + +S-CbSs +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Cb 0 {1,S} + +S-SC +1 *1 Ss 0 {2,S} {3,S} +2 *2 S 0 {1,S} +3 *4 C 0 {1,S} + +S-SsC +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 *4 C 0 {1,S} + +S-Ss(H)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 *4 C 0 {1,S} +4 H 0 {2,S} + +S-Ss(Cs)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 *4 C 0 {1,S} +4 Cs 0 {2,S} + +S-Ss(Ss)C +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} {4,S} +3 *4 C 0 {1,S} +4 Ss 0 {2,S} + +S-HSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 H 0 {1,S} +3 *4 Ss 0 {1,S} + +S-SsSs +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Ss 0 {1,S} + +S-Ss(H)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Ss 0 {1,S} {4,S} +4 H 0 {3,S} + +S-Ss(Cs)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *4 Ss 0 {1,S} +3 *2 Ss 0 {1,S} {4,S} +4 Cs 0 {3,S} + +S-Ss(Ss)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 *4 Ss 0 {1,S} {4,S} +4 Ss 0 {3,S} diff --git a/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/rateLibrary.txt b/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/rateLibrary.txt new file mode 100644 index 0000000000..64f6c8d6ab --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/rateLibrary.txt @@ -0,0 +1,15 @@ + +Arrhenius_EP + +// CBS-QB3 calculations + +1 XSYJ YJ S-RR 300-1500 2.0E+12 0.0 0.00 20.0 0 0 0 0 0 A. G. Vandeputte + +2 XSR3J_S SsJ-3-Cs S-HC 300-1500 5.42E+09 1.1 0.00 42.9 0 0 0 0 3 A. G. Vandeputte +3 XSR3J_S CsJ-3-CsHH S-HC 300-1500 9.34E+10 0.6 1.00 35.0 0 0 0 0 3 A. G. Vandeputte +4 XSR3J_S CsJ-3-SsHH S-HSs 300-1500 3.04E+11 0.5 2.00 40.1 0 0 0 0 3 A. G. Vandeputte +5 XSR3J_S SsJ-3-Cs S-Cs(HHH)C 300-1500 9.65E+11 1.1 0.00 33.2 0 0 0 0 3 A. G. Vandeputte +6 XSR3J_S CsJ-3-SsHH S-Cs(HHH)Ss 300-1500 1.76E+12 0.2 0.00 34.6 0 0 0 0 3 A. G. Vandeputte +7 XSR3J_S CsJ-3-SsHH S-Ss(H)Ss 300-1500 2.65E+12 0.1 0.00 12.1 0 0 0 0 3 A. G. Vandeputte +8 XSR5J_SSS CsJ-CsCsH S-Cs(NonDe)C 300-1500 2.70E+04 0.0 0.0 7.73 0 0 0 0 3 AA Calc +9 XSR6J_SSSS CsJ-CsCsH S-Cs(NonDe)C 300-1500 2.70E+02 0.0 0.0 6.04 0 0 0 0 3 AA Calc diff --git a/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/reactionAdjList.txt b/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/reactionAdjList.txt new file mode 100644 index 0000000000..7741314ce4 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/reactionAdjList.txt @@ -0,0 +1,22 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Aaron Vandeputte 11 aug 2009 // +// // +////////////////////////////////////////////////////// + + +// f01 Intramolecular substitution on S + +XSYJ -> SY + XJ + +forward +reverse(f24): Ring_OpeningS + +Actions 1 +(1) BREAK_BOND {*1,S,*2} +(2) FORM_BOND {*1,S,*3} +(3) GAIN_RADICAL {*2,1} +(4) LOSE_RADICAL {*3,1} + diff --git a/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/tree.txt b/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/tree.txt new file mode 100644 index 0000000000..94e7f6b8e2 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionS_cyclization/tree.txt @@ -0,0 +1,212 @@ +//Intramolecular substitution reaction + +L1: XSYJ + L2: XSR3J + L3: XSR3J_S + L3: XSR3J_D + L2: XSR4J + L3: XSR4J_SS + L3: XSR4J_SD + L3: XSR4J_DS + L3: XSR4J_DD + L2: XSR5J + L3: XSR5J_SSS + L3: XSR5J_SSD + L3: XSR5J_SDS + L3: XSR5J_DSS + L3: XSR5J_DDS + L3: XSR5J_DSD + L3: XSR5J_SDD + L3: XSR5J_DDD + L2: XSR6J + L3: XSR6J_SSSS + L2: XSR7J + +// Radical tree Radical - First group is ring group + Second and Third are the other two groups neighboring the radical centre +// Importance of defining the group that is part of the ring is not yet clear + +L1: YJ + L2: CJ + L3: CsJ + L4: CsJ-Cs + L5: CsJ-CsHH + L5: CsJ-CsCsH + L5: CsJ-CsCsCs + L5: CsJ-CsSsH + L5: CsJ-CsSsSs + L5: CsJ-CsCsSs + L5: CsJ-CsOneDe + L6: CsJ-CsOneDeH + L7: CsJ-CsCdH + L6: CsJ-CsOneDeCs + L7: CsJ-CsCdCs + L6: CsJ-CsOneDeSs + L7: CsJ-CsCdSs + L5: CsJ-CsTwoDe + L4: CsJ-Cd + L5: CsJ-CdHH + L5: CsJ-CdCsH + L5: CsJ-CdCsCs + L5: CsJ-CdSsH + L5: CsJ-CdSsSs + L5: CsJ-CdCsSs + L5: CsJ-CdOneDe + L6: CsJ-CdOneDeH + L7: CsJ-CdCdH + L6: CsJ-CdOneDeCs + L7: CsJ-CdCdCs + L6: CsJ-CdOneDeSs + L7: CsJ-CdCdSs + L5: CsJ-CdTwoDe + L4: CsJ-Ss + L5: CsJ-SsHH + L5: CsJ-SsCsH + L5: CsJ-SsCsCs + L5: CsJ-SsSsH + L5: CsJ-SsSsSs + L5: CsJ-SsCsSs + L5: CsJ-SsOneDe + L6: CsJ-SsOneDeH + L7: CsJ-SsCdH + L6: CsJ-SsOneDeCs + L7: CsJ-SsCdCs + L6: CsJ-SsOneDeSs + L7: CsJ-SsCdSs + L3: CdsJ + L4: CdsJ-H + L4: CdsJ-Cs + L4: CdsJ-Cd + L4: CdsJ-Ss + +// -2 : Double bound not part of ring + + L3: CdsJ-2 + L4: CdsJ_C-2 + L5: CdsJ_C-Cs2 + L5: CdsJ_C-Cd2 + L5: CdsJ_C-Ss2 + L4: CdsJ_S-2 + + + L2: SJ + L3: SsJ + L4: SsJ-Cs + L4: SsJ-Ss + L4: SsJ-OneDe + L5: SsJ-Cd + + + L2: CJ-3 + L3: CsJ-3 + L4: CsJ-3-Cs + L5: CsJ-3-CsHH + L5: CsJ-3-CsCsH + L5: CsJ-3-CsCsCs + L5: CsJ-3-CsSsH + L5: CsJ-3-CsSsSs + L5: CsJ-3-CsCsSs + L5: CsJ-3-CsOneDe + L6: CsJ-3-CsOneDeH + L7: CsJ-3-CsCdH + L6: CsJ-3-CsOneDeCs + L7: CsJ-3-CsCdCs + L6: CsJ-3-CsOneDeSs + L7: CsJ-3-CsCdSs + L5: CsJ-3-CsTwoDe + L4: CsJ-3-Cd + L5: CsJ-3-CdHH + L5: CsJ-3-CdCsH + L5: CsJ-3-CdCsCs + L5: CsJ-3-CdSsH + L5: CsJ-3-CdSsSs + L5: CsJ-3-CdCsSs + L5: CsJ-3-CdOneDe + L6: CsJ-3-CdOneDeH + L7: CsJ-3-CdCdH + L6: CsJ-3-CdOneDeCs + L7: CsJ-3-CdCdCs + L6: CsJ-3-CdOneDeSs + L7: CsJ-3-CdCdSs + L5: CsJ-3-CdTwoDe + L4: CsJ-3-Ss + L5: CsJ-3-SsHH + L5: CsJ-3-SsCsH + L5: CsJ-3-SsCsCs + L5: CsJ-3-SsSsH + L5: CsJ-3-SsSsSs + L5: CsJ-3-SsCsSs + L5: CsJ-3-SsOneDe + L6: CsJ-3-SsOneDeH + L7: CsJ-3-SsCdH + L6: CsJ-3-SsOneDeCs + L7: CsJ-3-SsCdCs + L6: CsJ-3-SsOneDeSs + L7: CsJ-3-SsCdSs + L3: CdsJ-3 + L4: CdsJ-3-H + L4: CdsJ-3-Cs + L4: CdsJ-3-Cd + L4: CdsJ-3-Ss + +// -2 : Double bound not part of ring + + L3: CdsJ-3-2 + L4: CdsJ_C-3-2 + L5: CdsJ_C-3-Cs2 + L5: CdsJ_C-3-Cd2 + L5: CdsJ_C-3-Ss2 + L4: CdsJ_S-3-2 + L2: SJ-3 + L3: SsJ-3 + L4: SsJ-3-Cs + L4: SsJ-3-Ss + L4: SsJ-3-OneDe + L5: SsJ-3-Cd + + + +L1: S-RR + L2: S-HC + L2: S-CC + L3: S-CsC + L4:S-Cs(NonDe)C + L5: S-Cs(HHH)C + L5: S-Cs(CsHH)C + L5: S-Cs(CsCsH)C + L5: S-Cs(CsCsCs)C + L4: S-Cs(De)C + L5: S-Cs(OneDe)C + L6: S-Cs(CdHH)C + L6: S-Cs(CdCsH)C + L6: S-Cs(CdCsCs)C + L6: S-Cs(CtHH)C + L6: S-Cs(CtCsH)C + L6: S-Cs(CtCsCs)C + L5: S-Cs(TwoDe)C + L5: S-Cs(ThreeDe)C + L3: S-CdC + L4: S-Cds(H)C + L4: S-Cds(Cs)C + L3: S-CtC + L3: S-CbC + L2: S-CSs + L3: S-CsSs + L4: S-Cs(HHH)Ss + L4: S-Cs(CsHH)Ss + L4: S-Cs(CsCsH)Ss + L4: S-Cs(CsCsCs)Ss + L3: S-CdSs + L4: S-Cds(H)Ss + L4: S-Cds(Cs)Ss + L3: S-CtSs + L3: S-CbSs + L2: S-SC + L3: S-SsC + L4: S-Ss(H)C + L4: S-Ss(Cs)C + L4: S-Ss(Ss)C + L2: S-HSs + L2: S-SsSs + L3: S-Ss(H)Ss + L3: S-Ss(Cs)Ss + L3: S-Ss(Ss)Ss diff --git a/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/dictionary.txt b/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/dictionary.txt new file mode 100644 index 0000000000..97c5484f42 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/dictionary.txt @@ -0,0 +1,1181 @@ +XSYJ +Union {XSR3J, XSR4J, XSR5J, XSR6J, XSR7J} + +XSR3J +1 *3 {R!H} 1 {2,{S,D}} +2 *2 {R!H} 0 {1,{S,D}} {3,S} +3 *1 Ss 0 {2,S} {4,S} +4 R 0 {3,S} + +XSR3J_S +1 *3 {R!H} 1 {2,S} +2 *2 {R!H} 0 {1,S} {3,S} +3 *1 Ss 0 {2,S} {4,S} +4 R 0 {3,S} + +XSR3J_D +1 *3 {R!H} 1 {2,D} +2 *2 {R!H} 0 {1,D} {3,S} +3 *1 Ss 0 {2,S} {4,S} +4 R 0 {3,S} + +XSR4J +1 *3 {R!H} 1 {2,{S,D}} +2 *4 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *2 {R!H} 0 {2,{S,D}}, {4,S} +4 *1 Ss 0 {3,S} {5,S} +5 R 0 {4,S} + +XSR4J_SS +1 *3 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *2 {R!H} 0 {2,S}, {4,S} +4 *1 Ss 0 {3,S} {5,S} +5 R 0 {4,S} + +XSR4J_SD +1 *3 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,S} +3 *2 {R!H} 0 {2,S}, {4,S} +4 *1 Ss 0 {3,S} {5,S} +5 R 0 {4,S} + +XSR4J_DS +1 *3 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,D} +3 *2 {R!H} 0 {2,D}, {4,S} +4 *1 Ss 0 {3,S} {5,S} +5 R 0 {4,S} + +XSR4J_DD +1 *3 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,D} +3 *2 {R!H} 0 {2,D}, {4,S} +4 *1 Ss 0 {3,S} {5,S} +5 R 0 {4,S} + +XSR5J +1 *3 {R!H} 1 {2,{S,D}} +2 *4 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *5 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *2 {R!H} 0 {3,{S,D}}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 R 0 {5,S} + +XSR5J_SSS +1 *3 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 R 0 {5,S} + +XSR5J_SSD +1 *3 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 R 0 {5,S} + +XSR5J_SDS +1 *3 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,D} +3 *5 {R!H} 0 {2,D}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 R 0 {5,S} + +XSR5J_DSS +1 *3 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,D} +4 *2 {R!H} 0 {3,D}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 R 0 {5,S} + +XSR5J_SDD +1 *3 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,D} +3 *5 {R!H} 0 {2,D}, {4,S} +4 *2 {R!H} 0 {3,S}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 R 0 {5,S} + +XSR5J_DSD +1 *3 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,S} +3 *5 {R!H} 0 {2,S}, {4,D} +4 *2 {R!H} 0 {3,D}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 R 0 {5,S} + +XSR5J_DDS +1 *3 {R!H} 1 {2,S} +2 *4 {R!H} 0 {1,S}, {3,D} +3 *5 {R!H} 0 {2,D}, {4,D} +4 *2 {R!H} 0 {3,D}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 R 0 {5,S} + +XSR5J_DDD +1 *3 {R!H} 1 {2,D} +2 *4 {R!H} 0 {1,D}, {3,D} +3 *5 {R!H} 0 {2,D}, {4,D} +4 *2 {R!H} 0 {3,D}, {5,S} +5 *1 Ss 0 {4,S} {6,S} +6 R 0 {5,S} + +XSR6J +1 *3 {R!H} 1 {2,{S,D}} +2 *4 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *5 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *6 {R!H} 0 {3,{S,D}}, {5,{S,D}} +5 *2 {R!H} 0 {4,{S,D}}, {6,S} +6 *1 Ss 0 {5,S} {7,S} +7 R 0 {6,S} + +XSR7J +1 *3 {R!H} 1 {2,{S,D}} +2 *4 {R!H} 0 {1,{S,D}}, {3,{S,D}} +3 *5 {R!H} 0 {2,{S,D}}, {4,{S,D}} +4 *6 {R!H} 0 {3,{S,D}}, {5,{S,D}} +5 *7 {R!H} 0 {4,{S,D}}, {6,{S,D}} +6 *2 {R!H} 0 {5,{S,D}}, {7,S} +7 *1 Ss 0 {6,S} {8,S} +8 R 0 {7,S} + +YJ +union {CJ, SJ, CJ-3, SJ-3} + +// Need to define CJ-3 en SJ-3 because ring is to small to define *2 and *4 which are equal + +// +// RJ Tree for 4 and more membered rings +// + +CJ +Union {CsJ, CdsJ, CdsJ-2} + +CsJ +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-Cs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-CsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-CsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-CsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-Cd +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-CdHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CdSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-CdOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-CdCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-CdOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-CdOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-Ss +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-SsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-SsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-SsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-SsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-SsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-SsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-SsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *4 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 R 0 {1,S} + +CdsJ-H +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 H 0 {1,S} + +CdsJ-Cs +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Cs 0 {1,S} + +CdsJ-Cd +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ-Ss +1 *3 C 1 {2,D}, {3,S} +2 *4 C 0 {1,D} +3 Ss 0 {1,S} + +CdsJ-2 +1 *3 C 1 {2,D}, {3,S} +2 R 0 {1,D} +3 *4 R 0 {1,S} + +CdsJ_C-2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 R 0 {1,S} + +CdsJ_C-Cs2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Cs 0 {1,S} + +CdsJ_C-Cd2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ_C-Ss2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *4 Ss 0 {1,S} + +CdsJ_S-2 +1 *3 C 1 {2,D}, {3,S} +2 S 0 {1,D} +3 *4 R 0 {1,S} + +SJ +1 *3 Ss 1 {2,S} +2 *4 R 0 {1,S} + +SsJ +1 *3 Ss 1 {2,S} +2 *4 R 0 {1,S} + +SsJ-Cs +1 *3 Ss 1 {2,S} +2 *4 Cs 0 {1,S} + +SsJ-Ss +1 *3 Ss 1 {2,S} +2 *4 Ss 0 {1,S} + +SsJ-OneDe +1 *3 Ss 1 {2,S} +2 *4 {Cd,Ct,Cb,CO} 0 {1,S} + +SsJ-Cd +1 *3 Ss 1 {2,S} +2 *4 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + +// 3-membered rings have to dealt with seperately as *2 = *4 + +CJ-3 +Union {CsJ-3, CdsJ-3, CdsJ-3-2 } + +CsJ-3 +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 R 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-Cs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-CsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-3-CsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cs 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-3-Cd +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-CdHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CdSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-3-CdOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-3-CdOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CdCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-CdOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-CdTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Cd 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CsJ-3-Ss +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-3-SsHH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCsCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsSsH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsSsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsCsSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsOneDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {H,Cs,Os,Ss} 0 {1,S} + +CsJ-3-SsOneDeH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsCdH +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +CsJ-3-SsOneDeCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsCdCs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Cs 0 {1,S} + +CsJ-3-SsOneDeSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsCdSs +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 Cd 0 {1,S} +4 Ss 0 {1,S} + +CsJ-3-SsTwoDe +1 *3 C 1 {2,S}, {3,S}, {4,S} +2 *2 Ss 0 {1,S} +3 {Cd,Ct,Cb,CO} 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {1,S} + +CdsJ-3 +1 *3 C 1 {2,D}, {3,S} +2 *2 C 0 {1,D} +3 R 0 {1,S} + +CdsJ-3-H +1 *3 C 1 {2,D}, {3,S} +2 *2 C 0 {1,D} +3 H 0 {1,S} + +CdsJ-3-Cs +1 *3 C 1 {2,D}, {3,S} +2 *2 C 0 {1,D} +3 Cs 0 {1,S} + +CdsJ-3-Cd +1 *3 C 1 {2,D}, {3,S} +2 *2 C 0 {1,D} +3 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ-3-Ss +1 *3 C 1 {2,D}, {3,S} +2 *2 C 0 {1,D} +3 Ss 0 {1,S} + +CdsJ-3-2 +1 *3 C 1 {2,D}, {3,S} +2 R 0 {1,D} +3 *2 R 0 {1,S} + +CdsJ_C-3-2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *2 R 0 {1,S} + +CdsJ_C-3-Cs2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *2 Cs 0 {1,S} + +CdsJ_C-3-Cd2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *2 Cd 0 {1,S}, {4,D} +4 C 0 {3,D} + +CdsJ_C-3-Ss2 +1 *3 C 1 {2,D}, {3,S} +2 C 0 {1,D} +3 *2 Ss 0 {1,S} + +CdsJ_S-3-2 +1 *3 C 1 {2,D}, {3,S} +2 S 0 {1,D} +3 *2 R 0 {1,S} + +SJ-3 +1 *3 Ss 1 {2,S} +2 *2 R 0 {1,S} + +SsJ-3 +1 *3 Ss 1 {2,S} +2 *2 R 0 {1,S} + +SsJ-3-Cs +1 *3 Ss 1 {2,S} +2 *2 Cs 0 {1,S} + +SsJ-3-Ss +1 *3 Ss 1 {2,S} +2 *2 Ss 0 {1,S} + +SsJ-3-OneDe +1 *3 Ss 1 {2,S} +2 *2 {Cd,Ct,Cb,CO} 0 {1,S} + +SsJ-3-Cd +1 *3 Ss 1 {2,S} +2 *2 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + +// +// R-H Tree +// + +S-RR +1 *1 Ss 0 {2,S} {3,S} +2 R 0 {1,S} +3 *2 R 0 {1,S} + +S-HC +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 C 0 {1,S} + +S-CC +1 *1 Ss 0 {2,S} {3,S} +2 C 0 {1,S} +3 *2 C 0 {1,S} + +S-CsC +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 *2 C 0 {1,S} + +S-Cs(NonDe)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 {H,Cs} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} + +S-Cs(HHH)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} + +S-Cs(CsHH)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 Cs 0 {2,S} + +S-Cs(CsCsH)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 H 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +S-Cs(CsCsCs)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +S-Cs(De)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 R 0 {2,S} +6 R 0 {2,S} + +S-Cs(OneDe)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {H,Cs} 0 {2,S} +6 {H,Cs} 0 {2,S} + +S-Cs(CdHH)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 Cd 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} + +S-Cs(CdCsH)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 Cd 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +S-Cs(CdCsCs)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 Cd 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +S-Cs(CtHH)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 Cd 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} + +S-Cs(CtCsH)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 Cd 0 {2,S} +5 Cs 0 {2,S} +6 H 0 {2,S} + +S-Cs(CtCsCs)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 Cd 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +S-Cs(TwoDe)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {H,Cs} 0 {2,S} + +S-Cs(ThreeDe)C +1 *1 Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 *2 C 0 {1,S} +4 {Cd,Ct,Cb,CO} 0 {2,S} +5 {Cd,Ct,Cb,CO} 0 {2,S} +6 {Cd,Ct,Cb,CO} 0 {2,S} + +S-CdC +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} +3 *2 C 0 {1,S} +4 C 0 {2,D} + +S-Cds(H)C +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 C 0 {1,S} +4 C 0 {2,D} +5 H 0 {2,S} + +S-Cds(Cs)C +1 *1 Ss 0 {2,S} {3,S} +2 Cd 0 {1,S} {4,D} {5,S} +3 *2 C 0 {1,S} +4 C 0 {2,D} +5 Cs 0 {2,S} + +S-CtC +1 *1 Ss 0 {2,S} {3,S} +2 Ct 0 {1,S} +3 *2 C 0 {1,S} + +S-CbC +1 *1 Ss 0 {2,S} {3,S} +2 Cb 0 {1,S} +3 *2 C 0 {1,S} + +S-CSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 S 0 {1,S} +3 C 0 {1,S} + +S-CsSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} + +S-Cs(HHH)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 H 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsHH)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 H 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsCsH)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 H 0 {3,S} + +S-Cs(CsCsCs)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cs 0 {1,S} {4,S} {5,S} {6,S} +4 Cs 0 {3,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} + +S-CdSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {3,D} + +S-Cds(H)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 H 0 {3,S} + +S-Cds(Cs)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cd 0 {1,S} {4,D} {5,S} +4 C 0 {3,D} +5 Cs 0 {3,S} + +S-CtSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Ct 0 {1,S} + +S-CbSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Cb 0 {1,S} + +S-SC +1 *1 Ss 0 {2,S} {3,S} +2 S 0 {1,S} +3 *2 C 0 {1,S} + +S-SsC +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 *2 C 0 {1,S} + +S-Ss(H)C +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 C 0 {1,S} +4 H 0 {2,S} + +S-Ss(Cs)C +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 C 0 {1,S} +4 Cs 0 {2,S} + +S-Ss(Ss)C +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} {4,S} +3 *2 C 0 {1,S} +4 Ss 0 {2,S} + +S-HSs +1 *1 Ss 0 {2,S} {3,S} +2 H 0 {1,S} +3 *2 Ss 0 {1,S} + +S-SsSs +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Ss 0 {1,S} + +S-Ss(H)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Ss 0 {1,S} {4,S} +4 H 0 {3,S} + +S-Ss(Cs)Ss +1 *1 Ss 0 {2,S} {3,S} +2 *2 Ss 0 {1,S} +3 Ss 0 {1,S} {4,S} +4 Cs 0 {3,S} + +S-Ss(Ss)Ss +1 *1 Ss 0 {2,S} {3,S} +2 Ss 0 {1,S} +3 *2 Ss 0 {1,S} {4,S} +4 Ss 0 {3,S} diff --git a/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/rateLibrary.txt b/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/rateLibrary.txt new file mode 100644 index 0000000000..aebcce7e03 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/rateLibrary.txt @@ -0,0 +1,9 @@ + +Arrhenius_EP + +// CBS-QB3 calculations + +1 XSYJ YJ S-RR 300-1500 1.00E+12 0.0 0.00 20.0 0 0 0 0 0 A. G. Vandeputte + +2 XSR3J_S CsJ-3-SsHH S-Cs(HHH)Ss 300-1500 3.29E+11 0.211 0.00 31.9 0 0 0 0 3 A. G. Vandeputte +3 XSR4J_SS CsJ-CsHH S-HSs 300-1500 2.88E+11 0.108 0.00 21.9 0 0 0 0 3 A. G. Vandeputte diff --git a/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/reactionAdjList.txt b/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/reactionAdjList.txt new file mode 100644 index 0000000000..ca0da4a409 --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/reactionAdjList.txt @@ -0,0 +1,24 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// Aaron Vandeputte 11 aug 2009 // +// // +////////////////////////////////////////////////////// + + +// f01 Intramolecular substitution on S + +XSYJ -> XSYJ + +// thermo_consistence + +forward +reverse(f25): cleavagebyrad + +Actions 1 +(1) BREAK_BOND {*1,S,*2} +(2) FORM_BOND {*1,S,*3} +(3) GAIN_RADICAL {*2,1} +(4) LOSE_RADICAL {*3,1} + diff --git a/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/tree.txt b/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/tree.txt new file mode 100644 index 0000000000..03ed76e30d --- /dev/null +++ b/output/RMG_database/kinetics_groups/intra_substitutionS_isomerization/tree.txt @@ -0,0 +1,209 @@ +//Intramolecular substitution reaction + +L1: XSYJ + L2: XSR3J + L3: XSR3J_S + L3: XSR3J_D + L2: XSR4J + L3: XSR4J_SS + L3: XSR4J_SD + L3: XSR4J_DS + L3: XSR4J_DD + L2: XSR5J + L3: XSR5J_SSS + L3: XSR5J_SSD + L3: XSR5J_SDS + L3: XSR5J_DSS + L3: XSR5J_DDS + L3: XSR5J_DSD + L3: XSR5J_SDD + L3: XSR5J_DDD + L2: XSR6J + L2: XSR7J + +// Radical tree Radical - First group is ring group + Second and Third are the other two groups neighboring the radical centre +// Importance of defining the group that is part of the ring is not yet clear + +L1: YJ + L2: CJ + L3: CsJ + L4: CsJ-Cs + L5: CsJ-CsHH + L5: CsJ-CsCsH + L5: CsJ-CsCsCs + L5: CsJ-CsSsH + L5: CsJ-CsSsSs + L5: CsJ-CsCsSs + L5: CsJ-CsOneDe + L6: CsJ-CsOneDeH + L7: CsJ-CsCdH + L6: CsJ-CsOneDeCs + L7: CsJ-CsCdCs + L6: CsJ-CsOneDeSs + L7: CsJ-CsCdSs + L5: CsJ-CsTwoDe + L4: CsJ-Cd + L5: CsJ-CdHH + L5: CsJ-CdCsH + L5: CsJ-CdCsCs + L5: CsJ-CdSsH + L5: CsJ-CdSsSs + L5: CsJ-CdCsSs + L5: CsJ-CdOneDe + L6: CsJ-CdOneDeH + L7: CsJ-CdCdH + L6: CsJ-CdOneDeCs + L7: CsJ-CdCdCs + L6: CsJ-CdOneDeSs + L7: CsJ-CdCdSs + L5: CsJ-CdTwoDe + L4: CsJ-Ss + L5: CsJ-SsHH + L5: CsJ-SsCsH + L5: CsJ-SsCsCs + L5: CsJ-SsSsH + L5: CsJ-SsSsSs + L5: CsJ-SsCsSs + L5: CsJ-SsOneDe + L6: CsJ-SsOneDeH + L7: CsJ-SsCdH + L6: CsJ-SsOneDeCs + L7: CsJ-SsCdCs + L6: CsJ-SsOneDeSs + L7: CsJ-SsCdSs + L3: CdsJ + L4: CdsJ-H + L4: CdsJ-Cs + L4: CdsJ-Cd + L4: CdsJ-Ss + +// -2 : Double bound not part of ring + + L3: CdsJ-2 + L4: CdsJ_C-2 + L5: CdsJ_C-Cs2 + L5: CdsJ_C-Cd2 + L5: CdsJ_C-Ss2 + L4: CdsJ_S-2 + L2: SJ + L3: SsJ + L4: SsJ-Cs + L4: SsJ-Ss + L4: SsJ-OneDe + L5: SsJ-Cd + + + L2: CJ-3 + L3: CsJ-3 + L4: CsJ-3-Cs + L5: CsJ-3-CsHH + L5: CsJ-3-CsCsH + L5: CsJ-3-CsCsCs + L5: CsJ-3-CsSsH + L5: CsJ-3-CsSsSs + L5: CsJ-3-CsCsSs + L5: CsJ-3-CsOneDe + L6: CsJ-3-CsOneDeH + L7: CsJ-3-CsCdH + L6: CsJ-3-CsOneDeCs + L7: CsJ-3-CsCdCs + L6: CsJ-3-CsOneDeSs + L7: CsJ-3-CsCdSs + L5: CsJ-3-CsTwoDe + L4: CsJ-3-Cd + L5: CsJ-3-CdHH + L5: CsJ-3-CdCsH + L5: CsJ-3-CdCsCs + L5: CsJ-3-CdSsH + L5: CsJ-3-CdSsSs + L5: CsJ-3-CdCsSs + L5: CsJ-3-CdOneDe + L6: CsJ-3-CdOneDeH + L7: CsJ-3-CdCdH + L6: CsJ-3-CdOneDeCs + L7: CsJ-3-CdCdCs + L6: CsJ-3-CdOneDeSs + L7: CsJ-3-CdCdSs + L5: CsJ-3-CdTwoDe + L4: CsJ-3-Ss + L5: CsJ-3-SsHH + L5: CsJ-3-SsCsH + L5: CsJ-3-SsCsCs + L5: CsJ-3-SsSsH + L5: CsJ-3-SsSsSs + L5: CsJ-3-SsCsSs + L5: CsJ-3-SsOneDe + L6: CsJ-3-SsOneDeH + L7: CsJ-3-SsCdH + L6: CsJ-3-SsOneDeCs + L7: CsJ-3-SsCdCs + L6: CsJ-3-SsOneDeSs + L7: CsJ-3-SsCdSs + L3: CdsJ-3 + L4: CdsJ-3-H + L4: CdsJ-3-Cs + L4: CdsJ-3-Cd + L4: CdsJ-3-Ss + +// -2 : Double bound not part of ring + + L3: CdsJ-3-2 + L4: CdsJ_C-3-2 + L5: CdsJ_C-3-Cs2 + L5: CdsJ_C-3-Cd2 + L5: CdsJ_C-3-Ss2 + L4: CdsJ_S-3-2 + L2: SJ-3 + L3: SsJ-3 + L4: SsJ-3-Cs + L4: SsJ-3-Ss + L4: SsJ-3-OneDe + L5: SsJ-3-Cd + + + +L1: S-RR + L2: S-HC + L2: S-CC + L3: S-CsC + L4:S-Cs(NonDe)C + L5: S-Cs(HHH)C + L5: S-Cs(CsHH)C + L5: S-Cs(CsCsH)C + L5: S-Cs(CsCsCs)C + L4: S-Cs(De)C + L5: S-Cs(OneDe)C + L6: S-Cs(CdHH)C + L6: S-Cs(CdCsH)C + L6: S-Cs(CdCsCs)C + L6: S-Cs(CtHH)C + L6: S-Cs(CtCsH)C + L6: S-Cs(CtCsCs)C + L5: S-Cs(TwoDe)C + L5: S-Cs(ThreeDe)C + L3: S-CdC + L4: S-Cds(H)C + L4: S-Cds(Cs)C + L3: S-CtC + L3: S-CbC + L2: S-CSs + L3: S-CsSs + L4: S-Cs(HHH)Ss + L4: S-Cs(CsHH)Ss + L4: S-Cs(CsCsH)Ss + L4: S-Cs(CsCsCs)Ss + L3: S-CdSs + L4: S-Cds(H)Ss + L4: S-Cds(Cs)Ss + L3: S-CtSs + L3: S-CbSs + L2: S-SC + L3: S-SsC + L4: S-Ss(H)C + L4: S-Ss(Cs)C + L4: S-Ss(Ss)C + L2: S-HSs + L2: S-SsSs + L3: S-Ss(H)Ss + L3: S-Ss(Cs)Ss + L3: S-Ss(Ss)Ss diff --git a/output/RMG_database/kinetics_groups/ketoenol/dictionary.txt b/output/RMG_database/kinetics_groups/ketoenol/dictionary.txt new file mode 100755 index 0000000000..9ac2cc2dd9 --- /dev/null +++ b/output/RMG_database/kinetics_groups/ketoenol/dictionary.txt @@ -0,0 +1,151 @@ +//F36 ketoenol + +R_ROR +1 *1 R 0 {2,D} +2 *2 R 0 {1,D} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 R 0 {3,S} + +C_COH +1 *1 C 0 {2,D} +2 *2 C 0 {1,D} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} + +Cds/H2_Cds/ROH +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 R 0 {2,S} + +Cds/H2_Cds/HOH +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 H 0 {2,S} + +Cds/H2_Cds/CsOH +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 H 0 {1,S} +6 H 0 {1,S} +7 Cs 0 {2,S} + +Cds/CsH_Cds/ROH +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 H 0 {1,S} +7 R 0 {2,S} + +Cds/CsH_Cds/HOH +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 H 0 {1,S} +7 H 0 {2,S} + +Cds/CsH_Cds/CsOH +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 H 0 {1,S} +7 Cs 0 {2,S} + +Cds/CsCs_Cds/ROH +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} +7 R 0 {2,S} + +Cds/CsCs_Cds/HOH +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} +7 H 0 {2,S} + +Cds/CsCs_Cds/CsOH +1 *1 C 0 {2,D} {5,S} {6,S} +2 *2 C 0 {1,D} {3,S} {7,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {1,S} +6 Cs 0 {1,S} +7 Cs 0 {2,S} + +C_COC +1 *1 C 0 {2,D} +2 *2 C 0 {1,D} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 C 0 {3,S} + +S_COH +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} + +S_Cds/HOH +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} {5,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 H 0 {2,S} + +S_Cds/CsOH +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} {5,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {2,S} + +S_Cds/CH3OH +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} {5,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {2,S} {6,S} {7,S} {8,S} +6 H 0 {5,S} +7 H 0 {5,S} +8 H 0 {5,S} + +S_Cds/CH2CH3OH +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} {5,S} +3 *3 O 0 {2,S} {4,S} +4 *4 H 0 {3,S} +5 Cs 0 {2,S} {6,S} {7,S} {8,S} +6 Cs 0 {5,S} {9,S} {10,S} {11,S} +7 H 0 {5,S} +8 H 0 {5,S} +9 H 0 {6,S} +10 H 0 {6,S} +11 H 0 {6,S} + +S_COC +1 *1 S 0 {2,D} +2 *2 C 0 {1,D} {3,S} +3 *3 O 0 {2,S} {4,S} +4 *4 C 0 {3,S} + + diff --git a/output/RMG_database/kinetics_groups/ketoenol/forbiddenGroups.txt b/output/RMG_database/kinetics_groups/ketoenol/forbiddenGroups.txt new file mode 100644 index 0000000000..d3f5a12faa --- /dev/null +++ b/output/RMG_database/kinetics_groups/ketoenol/forbiddenGroups.txt @@ -0,0 +1 @@ + diff --git a/output/RMG_database/kinetics_groups/ketoenol/rateLibrary.txt b/output/RMG_database/kinetics_groups/ketoenol/rateLibrary.txt new file mode 100755 index 0000000000..db64eb10e7 --- /dev/null +++ b/output/RMG_database/kinetics_groups/ketoenol/rateLibrary.txt @@ -0,0 +1,12 @@ +// rate library for f19: diels-Alder reaction + +Arrhenius_EP + +//No. cycloehexene Temp. A N a E0 DA Dn Da DE0 Rank Comments +1. R_ROR 300-1500 1.00E+05 2.00 0.0 50.0 0 0 0 0 0 A. G. Vandeputte, general rate +2. Cds/H2_Cds/CsOH 600-1500 2.05E+05 2.37 0.0 48.8 0 0 0 0 4 A. G. Vandeputte, CBS-QB3, HO +3. Cds/H2_Cds/HOH 600-1500 7.04E+03 2.66 0.0 48.8 0 0 0 0 4 A. G. Vandeputte, BMK/cbsb7, HO +4. S_Cds/HOH 300-2000 5.20E+01 3.26 0.0 19.97 0 0 0 0 3 calculated by CAC, CCSD(T)/vtz f12 +5. S_Cds/CH3OH 300-2000 1.04E+02 3.21 0.0 18.64 0 0 0 0 3 calculated by CAC, CCSD(T)/vtz f12 +6. S_Cds/CH2CH3OH 300-2000 8.75E+01 3.23 0.0 18.85 0 0 0 0 3 calculated by CAC, CCSD(T)/vtz f12 + diff --git a/output/RMG_database/kinetics_groups/ketoenol/reactionAdjList.txt b/output/RMG_database/kinetics_groups/ketoenol/reactionAdjList.txt new file mode 100755 index 0000000000..35650fc64c --- /dev/null +++ b/output/RMG_database/kinetics_groups/ketoenol/reactionAdjList.txt @@ -0,0 +1,27 @@ +////////////////////////////////////////////////////// +// // +// the reaction adjList defining the reaction type // +// // +// AG Vandeputte, Nov 10, 2013 // +// // +////////////////////////////////////////////////////// + + +// f36 ketoenol +// I called this reaction family ketoenol but I do not want to restrict this +// to only enols!, also C groups can migrate!!! + +R_ROR -> keton + +forward +reverse(f36): none + +Actions 1 +(1) CHANGE_BOND {*1,-1,*2} +(2) CHANGE_BOND {*2,1,*3} +(3) BREAK_BOND {*3,S,*4} +(4) FORM_BOND {*4,S,*1} + + + + diff --git a/output/RMG_database/kinetics_groups/ketoenol/tree.txt b/output/RMG_database/kinetics_groups/ketoenol/tree.txt new file mode 100755 index 0000000000..a4f09990bf --- /dev/null +++ b/output/RMG_database/kinetics_groups/ketoenol/tree.txt @@ -0,0 +1,25 @@ +//F36 ketoenol + +L1: R_ROR + L2: C_COH + L3: Cds/H2_Cds/ROH + L4: Cds/H2_Cds/HOH + L4: Cds/H2_Cds/CsOH + L3: Cds/CsH_Cds/ROH + L4: Cds/CsH_Cds/HOH + L4: Cds/CsH_Cds/CsOH + L3: Cds/CsCs_Cds/ROH + L4: Cds/CsCs_Cds/HOH + L4: Cds/CsCs_Cds/CsOH + + L2: C_COC + L2: S_COH + L3: S_Cds/HOH + L3: S_Cds/CsOH + L4: S_Cds/CH3OH + L4: S_Cds/CH2CH3OH + L2: S_COC + + + + diff --git a/output/RMG_database/kinetics_libraries/Dooley/C1/pdepreactions.txt b/output/RMG_database/kinetics_libraries/Dooley/C1/pdepreactions.txt index 489d2b1a8d..4d801b71a0 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/C1/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/C1/pdepreactions.txt @@ -1,83 +1,121 @@ +// CFG from Glarborg + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -H2 + M <=> H + H + M 4.577e+19 -1.400 104380.00 0 0 0 -H2O/12.00/ CO2/3.80/ CO/1.90/ AR/0.00/ HE/0.00/ H2/2.50/ - -O + O + M <=> O2 + M 6.165e+09 -0.500 0.00 0 0 0 -CO2/3.80/ H2O/12.00/ CO/1.90/ AR/0.00/ H2/2.50/ HE/0.00/ - -O + H + M <=> OH + M 4.714e+12 -1.000 0.00 0 0 0 -AR/0.75/ H2O/12.00/ CO2/3.80/ H2/2.50/ HE/0.75/ CO/1.90/ - -H + OH + M <=> H2O + M 3.800e+16 -2.000 0.00 0 0 0 -HE/0.38/ CO2/3.80/ H2O/12.00/ H2/2.50/ AR/0.38/ CO/1.90/ - -H + O2 (+M) <=> HO2 (+M) 1.475e+06 0.600 0.00 0 0 0 -CO2/3.80/ O2/0.78/ CO/1.90/ H2/2.00/ H2O/11.00/ - LOW / 6.366e+14 -1.720 524.80/ - TROE / 0.8000 1e-30 1e+30/ - -H2O2 (+M) <=> OH + OH (+M) 2.951e+14 0.000 48430.00 0 0 0 -HE/0.64/ CO2/3.80/ CO/1.90/ AR/0.64/ H2O/12.00/ H2/2.50/ - LOW / 1.202e+17 0.000 45500.00/ - TROE / 0.5000 1e-30 1e+30/ - -CO + O (+M) <=> CO2 (+M) 1.800e+04 0.000 2384.00 0 0 0 -CO2/3.80/ AR/0.87/ CO/1.90/ H2O/12.00/ H2/2.50/ - LOW / 1.550e+18 -2.790 4191.00/ - -HCO + M <=> H + CO + M 4.748e+11 0.659 14874.00 0 0 0 -H2/2.50/ CO2/3.80/ CO/1.90/ H2O/6.00/ - -CH2O + M <=> HCO + H + M 3.300e+39 -6.300 99900.00 0 0 0 -AR/0.70/ CO/1.90/ H2O/12.00/ H2/2.50/ CO2/3.80/ - -CH2O + M <=> CO + H2 + M 3.100e+45 -8.000 97510.00 0 0 0 -H2/2.50/ CO2/3.80/ AR/0.70/ CO/1.90/ H2O/12.00/ - -CH3 + CH3 (+M) <=> C2H6 (+M) 2.277e+09 -0.690 174.86 0 0 0 -CO2/3.00/ CO/2.00/ H2O/5.00/ - LOW / 8.054e+25 -3.750 981.60/ - TROE / 0.0000 5.7e+02 1e-10 1e+30/ - -CH3 + H (+M) <=> CH4 (+M) 1.270e+10 -0.630 383.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ - LOW / 2.477e+27 -4.760 2440.00/ - TROE / 0.7830 74 2.9e+03 7e+03/ - -OH + CH3 (+M) <=> CH3OH (+M) 2.790e+12 -1.430 1330.00 0 0 0 -CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 4.000e+30 -5.920 3140.00/ - TROE / 0.4120 2e+02 5.9e+03 6.4e+03/ - -H + CH2OH (+M) <=> CH3OH (+M) 1.055e+06 0.500 86.00 0 0 0 -CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ - LOW / 4.360e+25 -4.650 5080.00/ - TROE / 0.6000 1e+02 9e+04 1e+04/ - -H + CH3O (+M) <=> CH3OH (+M) 2.430e+06 0.515 50.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ - LOW / 4.660e+35 -7.440 14080.00/ - TROE / 0.7000 1e+02 9e+04 1e+04/ - -CH2(S) + H2O (+M) <=> CH3OH (+M) 4.820e+11 -1.160 1145.00 0 0 0 -CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ - LOW / 1.880e+32 -6.360 5040.00/ - TROE / 0.6027 2.1e+02 3.9e+03 1e+04/ - -CH2 + H (+M) <=> CH3 (+M) 2.500e+10 -0.800 0.00 0 0 0 -CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 3.200e+21 -3.140 1230.00/ - TROE / 0.6800 78 2e+03 5.6e+03/ - -CH2 + CO (+M) <=> CH2CO (+M) 8.100e+05 0.500 4510.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ AR/0.70/ C2H6/3.00/ - LOW / 2.690e+27 -5.110 7095.00/ - TROE / 0.5907 2.8e+02 1.2e+03 5.2e+03/ - -CH2(S) + M <=> CH2 + M 9.000e+12 0.000 600.00 0 0 0 -AR/0.00/ CO/0.00/ H2O/0.00/ CO2/0.00/ + +// C0 + +H2+M = H+H+M 4.577E+19 -1.40 1.0438E+05 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + CO/1.9/ CO2/3.8/ + AR/0.0/ HE/0.0/ + +O+O+M = O2+M 6.165E+15 -0.50 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.0/ HE/0.0/ + CO/1.9/ CO2/3.8/ + +O+H+M = OH+M 4.714E+18 -1.00 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.75/ HE/0.75/ + CO/1.9/ CO2/3.8/ + +H+OH+M = H2O+M 3.800E+22 -2.00 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.38/ HE/0.38/ + CO/1.9/ CO2/3.8/ + +// MAIN BATH GAS IS N2 (COMMENT THIS REACTION OTHERWISE) +H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 0.0 0.0 0.0 + H2/2.0/ H2O/11./ O2/0.78/ CO/1.9/ CO2/3.8/ + LOW/6.366E+20 -1.72 5.248E+02/ + TROE/0.8 1E-30 1E+30/ + +// MAIN BATH GAS IS AR OR HE (COMMENT THIS REACTION OTHERWISE) +//H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 0.0 0.0 0.0 +// LOW/9.042E+19 -1.50 4.922E+02/ +// TROE/0.5 1E-30 1E+30/ +// H2/3.0/ H2O/16/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ + +H2O2(+M) = OH+OH(+M) 2.951E+14 0.00 4.843E+04 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + CO/1.9/ CO2/3.8/ + AR/0.64/ HE/0.64/ + LOW/1.202E+17 0.00 4.550E+04/ + TROE/0.5 1E-30 1E+30/ + + +// C1 +CO+O(+M) = CO2(+M) 1.800E+10 0.00 2.384E+03 0.0 0.0 0.0 + H2/2.5/ H2O/12/ AR/0.87/ CO/1.9/ CO2/3.8/ + LOW/1.550E+24 -2.79 4.191E+03/ + +HCO+M = H+CO+M 4.7485E+11 0.659 1.4874E+04 0.0 0.0 0.0 + H2/2.5/ H2O/6/ CO/1.9/ CO2/3.8/ + +CH2O + M = HCO + H + M 3.300E+39 -6.30 9.990E+04 0.0 0.0 0.0 + H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ AR/0.7/ + +CH2O + M = CO + H2 + M 3.100E+45 -8.00 9.751E+04 0.0 0.0 0.0 + H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ AR/0.7/ + +CH3+CH3(+M) = C2H6(+M) 2.277E+15 -0.69 1.7486E+02 0.0 0.0 0.0 + H2O/5/ CO/2/ CO2/3/ + LOW/8.054E+31 -3.75 9.816E+02/ + TROE/0.0 570.0 1E-10 1.E+30/ + +CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 3.830E+02 0.0 0.0 0.0 + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + LOW / 2.477E+33 -4.760 2440.00/ + TROE/ 0.7830 74.00 2941.00 6964.00 / + +OH+CH3(+M) = CH3OH(+M) 2.790E+18 -1.43 1.330E+03 0.0 0.0 0.0 + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ + +H+CH2OH(+M) = CH3OH(+M) 1.055E+12 0.50 8.600E+01 0.0 0.0 0.0 + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / + +H+CH3O(+M) = CH3OH(+M) 2.430E+12 0.515 5.000E+01 0.0 0.0 0.0 + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / + +CH2(S)+H2O(+M) = CH3OH(+M) 4.820E+17 -1.16 1.145E+03 0.0 0.0 0.0 + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / + +CH2+H(+M) = CH3(+M) 2.500E+16 -0.80 0.000E+00 0.0 0.0 0.0 + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + LOW / 3.200E+27 -3.140 1230.00/ + TROE/ 0.6800 78.00 1995.00 5590.00 / + +CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.50 4.510E+03 0.0 0.0 0.0 + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ 0.5907 275.00 1226.00 5185.00 / + +CH2(S)+M = CH2+M 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 + H2O/0.0/ CO/0.0/ CO2/0.0/ AR/0.0/ + +H+CO2+M = OCHO+M 7.500E+13 0.00 2.900E+04 0.0 0.0 0.0 + +CH2OH+M = CH2O+H+M 1.000E+14 0.00 2.510E+04 0.0 0.0 0.0 + +CH3O+M = CH2O+H+M 8.300E+17 -1.20 1.550E+04 0.0 0.0 0.0 + +HCOOH+M = CO+H2O+M 2.300E+13 0.00 5.000E+04 0.0 0.0 0.0 +HCOOH+M = CO2+H2+M 1.500E+16 0.00 5.700E+04 0.0 0.0 0.0 + + + + + diff --git a/output/RMG_database/kinetics_libraries/Dooley/C1/reactions.txt b/output/RMG_database/kinetics_libraries/Dooley/C1/reactions.txt index b3090f3019..a3c441eed0 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/C1/reactions.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/C1/reactions.txt @@ -1,158 +1,261 @@ + +// CFG + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol -Reactions: -H + O2 <=> O + OH 3.547e+09 -0.406 16599.00 0 0 0 -O + H2 <=> H + OH 5.080e-02 2.670 6290.00 0 0 0 -H2 + OH <=> H2O + H 2.160e+02 1.510 3430.00 0 0 0 -O + H2O <=> OH + OH 2.970e+00 2.020 13400.00 0 0 0 -HO2 + H <=> H2 + O2 1.660e+07 0.000 823.00 0 0 0 -HO2 + H <=> OH + OH 7.079e+07 0.000 295.00 0 0 0 -HO2 + O <=> O2 + OH 3.250e+07 0.000 0.00 0 0 0 -HO2 + OH <=> H2O + O2 2.890e+07 0.000 -497.00 0 0 0 -HO2 + HO2 <=> H2O2 + O2 4.200e+08 0.000 11982.00 0 0 0 - DUPLICATE -HO2 + HO2 <=> H2O2 + O2 1.300e+05 0.000 -1629.30 0 0 0 - DUPLICATE -H2O2 + H <=> H2O + OH 2.410e+07 0.000 3970.00 0 0 0 -H2O2 + H <=> HO2 + H2 4.820e+07 0.000 7950.00 0 0 0 -H2O2 + O <=> OH + HO2 9.550e+00 2.000 3970.00 0 0 0 -H2O2 + OH <=> HO2 + H2O 1.000e+06 0.000 0.00 0 0 0 - DUPLICATE -H2O2 + OH <=> HO2 + H2O 5.800e+08 0.000 9557.00 0 0 0 - DUPLICATE -CO + O2 <=> CO2 + O 2.530e+06 0.000 47700.00 0 0 0 -CO + HO2 <=> CO2 + OH 3.010e+07 0.000 23000.00 0 0 0 -CO + OH <=> CO2 + H 2.229e-01 1.890 -1158.70 0 0 0 -HCO + O2 <=> CO + HO2 7.580e+06 0.000 410.00 0 0 0 -HCO + H <=> CO + H2 7.230e+07 0.000 0.00 0 0 0 -HCO + O <=> CO + OH 3.020e+07 0.000 0.00 0 0 0 -HCO + OH <=> CO + H2O 3.020e+07 0.000 0.00 0 0 0 -HCO + O <=> CO2 + H 3.000e+07 0.000 0.00 0 0 0 -HCO + HO2 <=> CO2 + OH + H 3.000e+07 0.000 0.00 0 0 0 -HCO + CH3 <=> CO + CH4 2.650e+07 0.000 0.00 0 0 0 -HCO + HCO <=> H2 + CO + CO 3.000e+06 0.000 0.00 0 0 0 -HCO + HCO <=> CH2O + CO 3.000e+07 0.000 0.00 0 0 0 -HCO + O2 <=> O2CHO 1.200e+05 0.000 -1100.00 0 0 0 -CH2O + O2CHO <=> HCO + HO2CHO 1.990e+06 0.000 11660.00 0 0 0 -HO2CHO <=> OCHO + OH 5.010e+14 0.000 40150.00 0 0 0 -CH2O + H <=> HCO + H2 5.740e+01 1.900 2748.60 0 0 0 -CH2O + O <=> HCO + OH 1.810e+07 0.000 3080.00 0 0 0 -CH2O + OH <=> HCO + H2O 3.430e+03 1.180 -447.00 0 0 0 -CH2O + O2 <=> HCO + HO2 1.230e+00 3.000 52000.00 0 0 0 -CH2O + HO2 <=> HCO + H2O2 4.110e-02 2.500 10210.00 0 0 0 -CH2O + CH3 <=> HCO + CH4 3.636e-12 5.420 998.00 0 0 0 -CH2O + HO2 <=> OCH2O2H 1.500e+05 0.000 11900.00 0 0 0 -OCH2O2H <=> HOCH2O2 3.000e+11 0.000 8600.00 0 0 0 -HOCH2O2 + HO2 <=> HOCH2O2H + O2 3.500e+04 0.000 -3275.00 0 0 0 -HOCH2O + OH <=> HOCH2O2H 1.000e+07 0.000 0.00 0 0 0 -CH3 + O <=> CH2O + H 8.430e+07 0.000 0.00 0 0 0 -CH3 + O2 <=> CH3O + O 1.990e+12 -1.570 29230.00 0 0 0 -CH3 + O2 <=> CH2O + OH 3.510e-07 3.524 7380.00 0 0 0 -CH3 + HO2 <=> CH3O + OH 2.410e+04 0.760 -2325.00 0 0 0 -CH4 + H <=> CH3 + H2 5.470e+01 1.970 11210.00 0 0 0 -CH4 + O <=> CH3 + OH 3.150e+06 0.500 10290.00 0 0 0 -CH4 + OH <=> CH3 + H2O 5.720e+00 1.960 2639.00 0 0 0 -CH3 + HO2 <=> CH4 + O2 3.160e+06 0.000 0.00 0 0 0 -CH4 + HO2 <=> CH3 + H2O2 1.810e+05 0.000 18580.00 0 0 0 -CH3 + CH3OH <=> CH4 + CH3O 1.440e-05 3.100 6935.00 0 0 0 -CH3O + CH3 <=> CH2O + CH4 1.200e+07 0.000 0.00 0 0 0 -CH3O + H <=> CH2O + H2 2.000e+07 0.000 0.00 0 0 0 -CH3O2 + CH2O <=> CH3O2H + HCO 1.990e+06 0.000 11660.00 0 0 0 -CH4 + CH3O2 <=> CH3 + CH3O2H 1.810e+05 0.000 18480.00 0 0 0 -CH3OH + CH3O2 <=> CH2OH + CH3O2H 1.810e+06 0.000 13710.00 0 0 0 -CH3O2 + CH3 <=> CH3O + CH3O 5.080e+06 0.000 -1411.00 0 0 0 -CH3O2 + HO2 <=> CH3O2H + O2 2.470e+05 0.000 -1570.00 0 0 0 -CH3O2 + CH3O2 <=> CH2O + CH3OH + O2 3.110e+08 -1.610 -1051.00 0 0 0 -CH3O2 + CH3O2 <=> O2 + CH3O + CH3O 1.400e+10 -1.610 1860.00 0 0 0 -CH3O2 + H <=> CH3O + OH 9.600e+07 0.000 0.00 0 0 0 -CH3O2 + O <=> CH3O + O2 3.600e+07 0.000 0.00 0 0 0 -CH3O2 + OH <=> CH3OH + O2 6.000e+07 0.000 0.00 0 0 0 -CH3O2H <=> CH3O + OH 6.310e+14 0.000 42300.00 0 0 0 -CH2OH + H <=> CH2O + H2 6.000e+06 0.000 0.00 0 0 0 -CH2OH + H <=> CH3 + OH 9.635e+07 0.000 0.00 0 0 0 -CH2OH + O <=> CH2O + OH 4.200e+07 0.000 0.00 0 0 0 -CH2OH + OH <=> CH2O + H2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + O2 <=> CH2O + HO2 2.410e+08 0.000 5017.00 0 0 0 - DUPLICATE -CH2OH + O2 <=> CH2O + HO2 1.510e+09 -1.000 0.00 0 0 0 - DUPLICATE -CH2OH + HO2 <=> CH2O + H2O2 1.200e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH3OH + CO 1.000e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH2O + CH2O 1.500e+07 0.000 0.00 0 0 0 -CH2OH + CH2OH <=> CH3OH + CH2O 3.000e+06 0.000 0.00 0 0 0 -CH2OH + CH3O <=> CH3OH + CH2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + HO2 <=> HOCH2O + OH 1.000e+07 0.000 0.00 0 0 0 -CH3O + H <=> CH3 + OH 3.200e+07 0.000 0.00 0 0 0 -CH3O + O <=> CH2O + OH 6.000e+06 0.000 0.00 0 0 0 -CH3O + OH <=> CH2O + H2O 1.800e+07 0.000 0.00 0 0 0 -CH3O + O2 <=> CH2O + HO2 9.033e+07 0.000 11980.00 0 0 0 - DUPLICATE -CH3O + O2 <=> CH2O + HO2 2.200e+04 0.000 1748.00 0 0 0 - DUPLICATE -CH3O + HO2 <=> CH2O + H2O2 3.000e+05 0.000 0.00 0 0 0 -CH3O + CO <=> CH3 + CO2 1.600e+07 0.000 11800.00 0 0 0 -CH3O + HCO <=> CH3OH + CO 9.000e+07 0.000 0.00 0 0 0 -CH3O + CH3O <=> CH3OH + CH2O 6.000e+07 0.000 0.00 0 0 0 -CH3OH + H <=> CH2OH + H2 3.200e+07 0.000 6095.00 0 0 0 -CH3OH + H <=> CH3O + H2 8.000e+06 0.000 6095.00 0 0 0 -CH3OH + O <=> CH2OH + OH 3.880e-01 2.500 3080.00 0 0 0 -CH3OH + OH <=> CH3O + H2O 1.000e+00 2.100 496.70 0 0 0 -CH3OH + OH <=> CH2OH + H2O 7.100e+00 1.800 -596.00 0 0 0 -CH3OH + O2 <=> CH2OH + HO2 2.050e+07 0.000 44900.00 0 0 0 -CH3OH + HCO <=> CH2OH + CH2O 9.635e-03 2.900 13110.00 0 0 0 -CH3OH + HO2 <=> CH2OH + H2O2 3.980e+07 0.000 19400.00 0 0 0 -CH3OH + CH3 <=> CH2OH + CH4 3.190e-05 3.170 7172.00 0 0 0 -CH3O + CH3OH <=> CH3OH + CH2OH 3.000e+05 0.000 4060.00 0 0 0 -CH3 + CH3 <=> H + C2H5 4.990e+06 0.100 10600.00 0 0 0 -CH4 + CH2 <=> CH3 + CH3 2.460e+00 2.000 8270.00 0 0 0 -CH4 + CH2(S) <=> CH3 + CH3 1.600e+07 0.000 -570.00 0 0 0 -CH3 + OH <=> CH2 + H2O 5.600e+01 1.600 5420.00 0 0 0 -CH3 + OH <=> CH2(S) + H2O 2.501e+07 0.000 0.00 0 0 0 -CH3 + CH2 <=> C2H4 + H 4.000e+07 0.000 0.00 0 0 0 -CH3 + CH2(S) <=> C2H4 + H 1.200e+07 0.000 -570.00 0 0 0 -CH3O + H <=> CH2(S) + H2O 1.600e+07 0.000 0.00 0 0 0 -CH2 + O <=> HCO + H 8.000e+07 0.000 0.00 0 0 0 -CH2 + OH <=> CH2O + H 2.000e+07 0.000 0.00 0 0 0 -CH2 + H2 <=> H + CH3 5.000e-01 2.000 7230.00 0 0 0 -CH2 + O2 <=> HCO + OH 1.320e+07 0.000 1500.00 0 0 0 -CH2 + HO2 <=> CH2O + OH 2.000e+07 0.000 0.00 0 0 0 -CH2 + CH2 <=> C2H2 + H2 3.200e+07 0.000 0.00 0 0 0 -CH2(S) + H2O <=> CH2 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + CO <=> CH2 + CO 9.000e+06 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2 + CO2 7.000e+06 0.000 0.00 0 0 0 -CH2(S) + O <=> CO + H2 1.500e+07 0.000 0.00 0 0 0 -CH2(S) + O <=> HCO + H 1.500e+07 0.000 0.00 0 0 0 -CH2(S) + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + H2 <=> CH3 + H 7.000e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> H + OH + CO 2.800e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> CO + H2O 1.200e+07 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2O + CO 1.400e+07 0.000 0.00 0 0 0 -CH2(S) + H <=> CH + H2 3.000e+07 0.000 0.00 0 0 0 -CH2 + H <=> CH + H2 1.000e+12 -1.560 0.00 0 0 0 - DUPLICATE -CH2 + H <=> CH + H2 2.700e+05 0.670 25700.00 0 0 0 - DUPLICATE -CH2 + OH <=> CH + H2O 1.130e+01 2.000 3000.00 0 0 0 -CH + O2 <=> HCO + O 3.300e+07 0.000 0.00 0 0 0 -CH + H <=> C + H2 5.000e+07 0.000 0.00 0 0 0 -CH + O <=> CO + H 5.700e+07 0.000 0.00 0 0 0 -CH + OH <=> HCO + H 3.000e+07 0.000 0.00 0 0 0 -CH + H2O <=> H + CH2O 1.713e+07 0.000 -755.00 0 0 0 -CH + CO2 <=> HCO + CO 1.700e+06 0.000 685.00 0 0 0 -HOCH2O <=> HCOOH + H 1.000e+14 0.000 14900.00 0 0 0 -CH2O + OH <=> HOCH2O 4.500e+09 -1.110 0.00 0 0 0 -HCOOH <=> HCO + OH 4.593e+18 -0.460 108300.00 0 0 0 -HCOOH + OH <=> H2O + CO2 + H 2.620e+00 2.060 916.00 0 0 0 -HCOOH + OH <=> H2O + CO + OH 1.850e+01 1.510 -962.00 0 0 0 -HCOOH + H <=> H2 + CO2 + H 4.240e+00 2.100 4868.00 0 0 0 -HCOOH + H <=> H2 + CO + OH 6.030e+07 -0.350 2988.00 0 0 0 -HCOOH + CH3 <=> CH4 + CO + OH 3.900e-13 5.800 2200.00 0 0 0 -HCOOH + HO2 <=> H2O2 + CO + OH 1.000e+06 0.000 11920.00 0 0 0 -HCOOH + O <=> CO + OH + OH 1.770e+12 -1.900 2975.00 0 0 0 -H + CO2 <=> OCHO 7.500e+07 0.000 29000.00 0 0 0 -CH2OH <=> CH2O + H 1.000e+14 0.000 25100.00 0 0 0 -CH3O <=> CH2O + H 8.300e+17 -1.200 15500.00 0 0 0 -HCOOH <=> CO + H2O 2.300e+13 0.000 50000.00 0 0 0 -HCOOH <=> CO2 + H2 1.500e+16 0.000 57000.00 0 0 0 +Reactions: + + + +// Dryer +// +// **************************************************************************** +// H2/O2 MECHANISM OF LI ET AL. IJCK 36:565 (2004) * +// ***************************************************************************** +// + +H+O2 = O+OH 3.547E+15 -0.406 1.6599E+04 0.0 0.0 0.0 +O+H2 = H+OH 0.508E+05 2.67 0.629E+04 0.0 0.0 0.0 +H2+OH = H2O+H 0.216E+09 1.51 0.343E+04 0.0 0.0 0.0 +O+H2O = OH+OH 2.970E+06 2.02 1.340E+04 0.0 0.0 0.0 +//H2+AR = H+H+AR 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 +//H2+HE = H+H+HE 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 + +HO2+H = H2+O2 1.66E+13 0.00 0.823E+03 0.0 0.0 0.0 +HO2+H = OH+OH 7.079E+13 0.00 2.950E+02 0.0 0.0 0.0 +HO2+O = O2+OH 3.250E+13 0.00 0.000E+00 0.0 0.0 0.0 +HO2+OH = H2O+O2 2.890E+13 0.00 -4.970E+02 0.0 0.0 0.0 +HO2+HO2 = H2O2+O2 4.200E+14 0.00 1.1982E+04 0.0 0.0 0.0 + DUPLICATE +HO2+HO2 = H2O2+O2 1.300E+11 0.00 -1.6293E+03 0.0 0.0 0.0 + DUPLICATE +H2O2+H = H2O+OH 2.410E+13 0.00 3.970E+03 0.0 0.0 0.0 +H2O2+H = HO2+H2 4.820E+13 0.00 7.950E+03 0.0 0.0 0.0 +H2O2+O = OH+HO2 9.550E+06 2.00 3.970E+03 0.0 0.0 0.0 +H2O2+OH = HO2+H2O 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + DUPLICATE +H2O2+OH = HO2+H2O 5.800E+14 0.00 9.557E+03 0.0 0.0 0.0 + DUPLICATE + + +// +// ***************************************************************************** +// //!**************************** CO/HCO REACTIONS ************************* * +// ***************************************************************************** +// + + +CO+O2 = CO2+O 2.530E+12 0.00 4.770E+04 0.0 0.0 0.0 +CO+HO2 = CO2+OH 3.010E+13 0.00 2.300E+04 0.0 0.0 0.0 +CO+OH = CO2+H 2.229E+05 1.89 -1.1587E+03 0.0 0.0 0.0 +HCO+O2 = CO+HO2 7.580E+12 0.00 4.100E+02 0.0 0.0 0.0 +HCO+H = CO+H2 7.230E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+O = CO+OH 3.020E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+OH = CO+H2O 3.020E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+O = CO2+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+HO2 = CO2+OH+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+CH3 = CO+CH4 2.650E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+HCO = H2+CO+CO 3.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +HCO+HCO = CH2O+CO 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+O2 = O2CHO 1.2E+11 0.00 -1100.0 0.0 0.0 0.0 +CH2O+O2CHO = HCO+HO2CHO 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 +HO2CHO = OCHO+OH 5.010E+14 0.00 4.015E+04 0.0 0.0 0.0 +//H+CO2+M = OCHO+M 7.500E+13 0.00 2.900E+04 0.0 0.0 0.0 + +// +// ***************************************************************************** +// !**************************** CH2O REACTIONS ************************* * +// ***************************************************************************** +// + +CH2O + H = HCO + H2 5.740E+07 1.90 2.7486E+03 0.0 0.0 0.0 +CH2O + O = HCO + OH 1.810E+13 0.00 3.080E+03 0.0 0.0 0.0 +CH2O + OH = HCO + H2O 3.430E+09 1.18 -4.470E+02 0.0 0.0 0.0 +CH2O + O2 = HCO + HO2 1.230E+06 3.00 5.200E+04 0.0 0.0 0.0 +CH2O + HO2 = HCO + H2O2 4.110E+04 2.50 1.021E+04 0.0 0.0 0.0 +CH2O+CH3 = HCO+CH4 3.636E-06 5.42 9.980E+02 0.0 0.0 0.0 +CH2O+HO2 = OCH2O2H 1.500E+11 0.00 1.190E+04 0.0 0.0 0.0 +OCH2O2H = HOCH2O2 3.000E+11 0.00 8.600E+03 0.0 0.0 0.0 +HOCH2O2+HO2 = HOCH2O2H+O2 3.500E+10 0.00 -3.275E+03 0.0 0.0 0.0 +HOCH2O+OH = HOCH2O2H 1.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// !**************************** CH3 REACTIONS ************************* * +// ***************************************************************************** +// + +CH3+O = CH2O+H 8.430E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3+O2 = CH3O+O 1.990E+18 -1.57 2.923E+04 0.0 0.0 0.0 +CH3+O2 = CH2O+OH 3.510E-01 3.524 7.380E+03 0.0 0.0 0.0 +CH3+HO2 = CH3O+OH 2.410E+10 0.76 -2.325E+03 0.0 0.0 0.0 +CH4+H = CH3+H2 5.470E+07 1.97 1.121E+04 0.0 0.0 0.0 +CH4+O = CH3+OH 3.150E+12 0.50 1.029E+04 0.0 0.0 0.0 +CH4+OH = CH3+H2O 5.720E+06 1.96 2.639E+03 0.0 0.0 0.0 +CH3+HO2 = CH4+O2 3.160E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH4+HO2 = CH3+H2O2 1.810E+11 0.00 1.858E+04 0.0 0.0 0.0 +CH3+CH3OH = CH4+CH3O 1.440E+01 3.10 6.935E+03 0.0 0.0 0.0 + +// +// ***************************************************************************** +// !**************************** CH3O REACTIONS ************************* * +// ***************************************************************************** +// + +CH3O+CH3 = CH2O+CH4 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+H = CH2O+H2 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O2+CH2O = CH3O2H+HCO 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 +CH4+CH3O2 = CH3+CH3O2H 1.810E+11 0.00 1.848E+04 0.0 0.0 0.0 +CH3OH+CH3O2 = CH2OH+CH3O2H 1.810E+12 0.00 1.371E+04 0.0 0.0 0.0 +CH3O2+CH3 = CH3O+CH3O 5.080E+12 0.00 -1.411E+03 0.0 0.0 0.0 +CH3O2+HO2 = CH3O2H+O2 2.470E+11 0.00 -1.570E+03 0.0 0.0 0.0 +CH3O2+CH3O2 = CH2O+CH3OH+O2 3.110E+14 -1.61 -1.051E+03 0.0 0.0 0.0 +CH3O2+CH3O2 = O2+CH3O+CH3O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 +CH3O2+H = CH3O+OH 9.600E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O2+O = CH3O+O2 3.600E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O2+OH = CH3OH+O2 6.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O2H = CH3O+OH 6.310E+14 0.00 4.230E+04 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// !**************************** CH2OH REACTIONS ************************* * +// ***************************************************************************** +// + +//CH2OH+M = CH2O+H+M 1.000E+14 0.00 2.510E+04 0.0 0.0 0.0 +CH2OH+H = CH2O+H2 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+H = CH3+OH 9.635E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+O = CH2O+OH 4.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+OH = CH2O+H2O 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+O2 = CH2O+HO2 2.410E+14 0.00 5.017E+03 0.0 0.0 0.0 + DUPLICATE +CH2OH+O2 = CH2O+HO2 1.510E+15 -1.00 0.000E+00 0.0 0.0 0.0 + DUPLICATE +CH2OH+HO2 = CH2O+H2O2 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+HCO = CH3OH+CO 1.000E+13 0.00 0.000E+0 0.0 0.0 0.0 +CH2OH+HCO = CH2O+CH2O 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+CH2OH = CH3OH+CH2O 3.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+CH3O = CH3OH+CH2O 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+HO2 = HOCH2O+OH 1.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// +// ***************************************************************************** +// !**************************** CH3O REACTIONS ************************* * +// ***************************************************************************** +// + +//CH3O+M = CH2O+H+M 8.300E+17 -1.20 1.550E+04 0.0 0.0 0.0 +CH3O+H = CH3+OH 3.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+O = CH2O+OH 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+OH = CH2O+H2O 1.800E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+O2 = CH2O+HO2 9.033E+13 0.00 1.198E+04 0.0 0.0 0.0 + DUPLICATE +CH3O+O2 = CH2O+HO2 2.200E+10 0.00 1.748E+03 0.0 0.0 0.0 + DUPLICATE +CH3O+HO2 = CH2O+H2O2 3.000E+11 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+CO = CH3+CO2 1.600E+13 0.00 1.180E+04 0.0 0.0 0.0 +CH3O+HCO = CH3OH+CO 9.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+CH3O = CH3OH+CH2O 6.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// !**************************** CH3OH REACTIONS ************************* * +// ***************************************************************************** +// + + +CH3OH+H = CH2OH+H2 3.200E+13 0.00 6.095E+03 0.0 0.0 0.0 +CH3OH+H = CH3O+H2 8.000E+12 0.00 6.095E+03 0.0 0.0 0.0 +CH3OH+O = CH2OH+OH 3.880E+05 2.50 3.080E+03 0.0 0.0 0.0 +CH3OH+OH = CH3O+H2O 1.000E+06 2.10 4.967E+02 0.0 0.0 0.0 +CH3OH+OH = CH2OH+H2O 7.100E+06 1.80 -5.960E+02 0.0 0.0 0.0 +CH3OH+O2 = CH2OH+HO2 2.050E+13 0.00 4.490E+04 0.0 0.0 0.0 +CH3OH+HCO = CH2OH+CH2O 9.635E+03 2.90 1.311E+04 0.0 0.0 0.0 +CH3OH+HO2 = CH2OH+H2O2 3.980E+13 0.00 1.940E+04 0.0 0.0 0.0 +CH3OH+CH3 = CH2OH+CH4 3.190E+01 3.17 7.172E+03 0.0 0.0 0.0 +CH3O+CH3OH = CH3OH+CH2OH 3.000E+11 0.00 4.060E+03 0.0 0.0 0.0 + + +CH3+CH3 = H+C2H5 4.990E+12 0.10 1.060E+04 0.0 0.0 0.0 +CH4+CH2 = CH3+CH3 2.460E+06 2.00 8.270E+03 0.0 0.0 0.0 +CH4+CH2(S) = CH3+CH3 1.600E+13 0.00 -5.700E+02 0.0 0.0 0.0 +CH3+OH = CH2+H2O 5.600E+07 1.60 5.420E+03 0.0 0.0 0.0 +CH3+OH = CH2(S)+H2O 2.501E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3+CH2 = C2H4+H 4.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3+CH2(S) = C2H4+H 1.200E+13 0.00 -5.700E+02 0.0 0.0 0.0 +CH3O+H = CH2(S)+H2O 1.600E+13 0.00 0.000E+00 0.0 0.0 0.0 + + + +// +// ***************************************************************************** +// !**************************** CH/CH2/CH2(S) REACTIONS ****************** * +// ***************************************************************************** +// + +CH2+O = HCO+H 8.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+OH = CH2O+H 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+H2 = H+CH3 5.000E+05 2.00 7.230E+03 0.0 0.0 0.0 +CH2+O2 = HCO+OH 1.320E+13 0.00 1.500E+03 0.0 0.0 0.0 +CH2+HO2 = CH2O+OH 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +CH2+CH2 = C2H2+H2 3.200E+13 0.00 0.000E+00 0.0 0.0 0.0 + + +CH2(S)+H2O = CH2+H2O 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO = CH2+CO 9.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO2 = CH2+CO2 7.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +//CH2(S)+AR = CH2+AR 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 +// !CH2(S)+H = CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O = CO+H2 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O = HCO+H 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+OH = CH2O+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+H2 = CH3+H 7.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O2 = H+OH+CO 2.800E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O2 = CO+H2O 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO2 = CH2O+CO 1.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +CH2(S)+H = CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+H = CH+H2 1.000E+18 -1.56 0.000E+00 0.0 0.0 0.0 + DUP +CH2+H = CH+H2 2.700E+11 0.67 2.570E+04 0.0 0.0 0.0 + DUP +CH2+OH = CH+H2O 1.130E+07 2.00 3.000E+03 0.0 0.0 0.0 +CH+O2 = HCO+O 3.300E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH+H = C+H2 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH+O = CO+H 5.700E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH+OH = HCO+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH+H2O = H+CH2O 1.713E+13 0.00 -7.550E+02 0.0 0.0 0.0 +CH+CO2 = HCO+CO 1.700E+12 0.00 6.850E+02 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// !**************************** Formic Acid REACTIONS ****************** * +// ***************************************************************************** +// + +HOCH2O = HCOOH+H 1.000E+14 0.00 1.490E+04 0.0 0.0 0.0 +CH2O+OH = HOCH2O 4.500E+15 -1.11 0.000E+00 0.0 0.0 0.0 +//HCOOH+M = CO+H2O+M 2.300E+13 0.00 5.000E+04 0.0 0.0 0.0 +//HCOOH+M = CO2+H2+M 1.500E+16 0.00 5.700E+04 0.0 0.0 0.0 +HCOOH = HCO+OH 4.593E+18 -0.46 1.083E+05 0.0 0.0 0.0 +HCOOH+OH = H2O+CO2+H 2.620E+06 2.06 9.160E+02 0.0 0.0 0.0 +HCOOH+OH = H2O+CO+OH 1.850E+07 1.51 -9.620E+02 0.0 0.0 0.0 +HCOOH+H = H2+CO2+H 4.240E+06 2.10 4.868E+03 0.0 0.0 0.0 +HCOOH+H = H2+CO+OH 6.030E+13 -0.35 2.988E+03 0.0 0.0 0.0 +HCOOH+CH3 = CH4+CO+OH 3.900E-07 5.80 2.200E+03 0.0 0.0 0.0 +HCOOH+HO2 = H2O2+CO+OH 1.000E+12 0.00 1.192E+04 0.0 0.0 0.0 +HCOOH+O = CO+OH+OH 1.770E+18 -1.90 2.975E+03 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// !************************** C2H6 REACTIONS ****************** * +// ***************************************************************************** +// \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/Dooley/C1/species.txt b/output/RMG_database/kinetics_libraries/Dooley/C1/species.txt index 93f6f07c8e..274d81e018 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/C1/species.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/C1/species.txt @@ -1,151 +1,154 @@ -C -1 C 4 - -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} +// Species for Dryer / Curran Mechanism +// Edited by CFG -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +H +1 H 1 -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +H2 +1 H 0 {2,S} +2 H 0 {1,S} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} +C +1 C 4 CH -1 C 3 - -CH2 -1 C 2T +1 C 3 CH2(S) -1 C 2S +1 C 2S -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +CH2 +1 C 2T -CH2O -1 C 0 {2,D} -2 O 0 {1,D} +CH3 +1 C 1 -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} +CH4 +1 C 0 -CH3 -1 C 1 +O +1 O 2T -CH3O -1 C 0 {2,S} -2 O 1 {1,S} +OH +1 O 1 -CH3O2 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 1 {1,S} +H2O +1 O 0 -CH3O2H -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +CO +1 C 2T {2,D} +2 O 0 {1,D} -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} +HCO +1 C 1 {2,D} +2 O 0 {1,D} -CH4 -1 C 0 +CH2O +1 C 0 {2,D} +2 O 0 {1,D} -CO -1 C 2T {2,D} -2 O 0 {1,D} +CH3O +1 C 0 {2,S} +2 O 1 {1,S} -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} -H -1 H 1 +CH3OH +1 C 0 {2,S} +2 O 0 {1,S} -H2 -1 H 0 {2,S} -2 H 0 {1,S} +O2 +1 O 1 {2,S} +2 O 1 {1,S} -H2O -1 O 0 +HO2 +1 O 1 {2,S} +2 O 0 {1,S} H2O2 -1 O 0 {2,S} -2 O 0 {1,S} +1 O 0 {2,S} +2 O 0 {1,S} -HCO -1 C 1 {2,D} -2 O 0 {1,D} - -HCOOH -1 C 0 {2,S} {3,D} -2 O 0 {1,S} -3 O 0 {1,D} +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} -HO2 -1 O 0 {2,S} -2 O 1 {1,S} +O2CHO +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} HO2CHO -1 C 0 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 0 {2,S} +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 0 {3,S} -HOCH2O -1 C 0 {2,S} {3,S} -2 O 0 {1,S} -3 O 1 {1,S} +OCHO +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 1 {1,S} + +OCH2O2H +1 O 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} HOCH2O2 -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} -4 O 1 {2,S} +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} HOCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} -4 O 0 {2,S} +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 0 {1,S} {4,S} +4 O 0 {3,S} -O -1 O 2T +HOCH2O +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 1 {1,S} -O2 -1 O 1 {2,S} -2 O 1 {1,S} +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} -O2CHO -1 C 0 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} +CH3O2 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 1 {2,S} -OCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 1 {1,S} -4 O 0 {2,S} +CH3O2H +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} -OCHO -1 C 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} -OH -1 O 1 +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} + +HCOOH +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} + +CH2CO +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} + +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate/pdepreactions.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate/pdepreactions.txt index e80b23a02c..cb9609dda4 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate/pdepreactions.txt @@ -1,189 +1,243 @@ +// CFG + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -H2 + M <=> H + H + M 4.577e+19 -1.400 104380.00 0 0 0 -H2O/12.00/ H2/2.50/ HE/0.00/ CO2/3.80/ CO/1.90/ AR/0.00/ - -O + O + M <=> O2 + M 6.165e+09 -0.500 0.00 0 0 0 -AR/0.00/ H2O/12.00/ H2/2.50/ HE/0.00/ CO2/3.80/ CO/1.90/ - -O + H + M <=> OH + M 4.714e+12 -1.000 0.00 0 0 0 -AR/0.75/ H2O/12.00/ H2/2.50/ HE/0.75/ CO2/3.80/ CO/1.90/ - -H + OH + M <=> H2O + M 3.800e+16 -2.000 0.00 0 0 0 -AR/0.38/ H2O/12.00/ H2/2.50/ HE/0.38/ CO2/3.80/ CO/1.90/ - -H + O2 (+M) <=> HO2 (+M) 1.475e+06 0.600 0.00 0 0 0 -CO/1.90/ CO2/3.80/ H2/2.00/ O2/0.78/ H2O/11.00/ - LOW / 6.366e+14 -1.720 524.80/ - TROE / 0.8000 1e-30 1e+30/ - -H2O2 (+M) <=> OH + OH (+M) 2.951e+14 0.000 48430.00 0 0 0 -H2/2.50/ HE/0.64/ CO2/3.80/ CO/1.90/ AR/0.64/ H2O/12.00/ - LOW / 1.202e+17 0.000 45500.00/ - TROE / 0.5000 1e-30 1e+30/ - -CO + O (+M) <=> CO2 (+M) 1.800e+04 0.000 2384.00 0 0 0 -H2O/12.00/ H2/2.50/ CO2/3.80/ AR/0.87/ CO/1.90/ - LOW / 1.550e+18 -2.790 4191.00/ - -HCO + M <=> H + CO + M 4.748e+11 0.659 14874.00 0 0 0 -CO/1.90/ H2O/6.00/ H2/2.50/ CO2/3.80/ - -CH2O + M <=> HCO + H + M 3.300e+39 -6.300 99900.00 0 0 0 -H2O/12.00/ H2/2.50/ CO2/3.80/ AR/0.70/ CO/1.90/ - -CH2O + M <=> CO + H2 + M 3.100e+45 -8.000 97510.00 0 0 0 -AR/0.70/ CO/1.90/ H2O/12.00/ H2/2.50/ CO2/3.80/ - -CH3 + CH3 (+M) <=> C2H6 (+M) 2.277e+09 -0.690 174.86 0 0 0 -CO/2.00/ H2O/5.00/ CO2/3.00/ - LOW / 8.054e+25 -3.750 981.60/ - TROE / 0.0000 5.7e+02 1e-10 1e+30/ - -CH3 + H (+M) <=> CH4 (+M) 1.270e+10 -0.630 383.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ - LOW / 2.477e+27 -4.760 2440.00/ - TROE / 0.7830 74 2.9e+03 7e+03/ - -OH + CH3 (+M) <=> CH3OH (+M) 2.790e+12 -1.430 1330.00 0 0 0 -CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 4.000e+30 -5.920 3140.00/ - TROE / 0.4120 2e+02 5.9e+03 6.4e+03/ - -H + CH2OH (+M) <=> CH3OH (+M) 1.055e+06 0.500 86.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ - LOW / 4.360e+25 -4.650 5080.00/ - TROE / 0.6000 1e+02 9e+04 1e+04/ - -H + CH3O (+M) <=> CH3OH (+M) 2.430e+06 0.515 50.00 0 0 0 -C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ - LOW / 4.660e+35 -7.440 14080.00/ - TROE / 0.7000 1e+02 9e+04 1e+04/ - -CH2(S) + H2O (+M) <=> CH3OH (+M) 4.820e+11 -1.160 1145.00 0 0 0 -CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ - LOW / 1.880e+32 -6.360 5040.00/ - TROE / 0.6027 2.1e+02 3.9e+03 1e+04/ - -CH2 + H (+M) <=> CH3 (+M) 2.500e+10 -0.800 0.00 0 0 0 -CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ AR/0.70/ H2/2.00/ - LOW / 3.200e+21 -3.140 1230.00/ - TROE / 0.6800 78 2e+03 5.6e+03/ - -CH2 + CO (+M) <=> CH2CO (+M) 8.100e+05 0.500 4510.00 0 0 0 -AR/0.70/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ - LOW / 2.690e+27 -5.110 7095.00/ - TROE / 0.5907 2.8e+02 1.2e+03 5.2e+03/ - -CH2(S) + M <=> CH2 + M 9.000e+12 0.000 600.00 0 0 0 -H2O/0.00/ CO2/0.00/ AR/0.00/ CO/0.00/ - -C2H5 + H (+M) <=> C2H6 (+M) 5.210e+11 -0.990 1580.00 0 0 0 -HE/0.70/ CH4/2.00/ AR/0.70/ CO/1.50/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ - LOW / 1.990e+35 -7.080 6685.00/ - TROE / 0.8420 1.2e+02 2.2e+03 6.9e+03/ - -H + C2H4 (+M) <=> C2H5 (+M) 8.100e+05 0.454 1820.00 0 0 0 -CO/1.50/ AR/0.70/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ HE/0.70/ CH4/2.00/ - LOW / 9.000e+35 -7.620 6970.00/ - TROE / 0.9753 2.1e+02 9.8e+02 4.4e+03/ - -CH3CO (+M) <=> CH3 + CO (+M) 3.000e+12 0.000 16720.00 0 0 0 - LOW / 1.200e+15 0.000 12518.00/ - -C2H3 + H (+M) <=> C2H4 (+M) 1.360e+08 0.170 660.00 0 0 0 -HE/0.70/ CH4/2.00/ AR/0.70/ CO/1.50/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ - LOW / 1.400e+24 -3.860 3320.00/ - TROE / 0.7820 2.1e+02 2.7e+03 6.1e+03/ - -C2H4 (+M) <=> C2H2 + H2 (+M) 8.000e+12 0.440 88770.00 0 0 0 -AR/0.70/ CO/1.50/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ HE/0.70/ CH4/2.00/ - LOW / 1.580e+51 -9.300 97800.00/ - TROE / 0.7350 1.8e+02 1e+03 5.4e+03/ - -C2H2 + H (+M) <=> C2H3 (+M) 5.600e+06 0.000 2400.00 0 0 0 -CO/1.50/ AR/0.70/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ HE/0.70/ CH4/2.00/ - LOW / 3.800e+34 -7.270 7220.00/ - TROE / 0.7510 98 1.3e+03 4.2e+03/ - -C2H + H (+M) <=> C2H2 (+M) 1.000e+11 0.000 0.00 0 0 0 -C2H6/3.00/ H2/2.00/ H2O/6.00/ HE/0.70/ CH4/2.00/ AR/0.70/ CO/1.50/ CO2/2.00/ - LOW / 3.750e+27 -4.800 1900.00/ - TROE / 0.6460 1.3e+02 1.3e+03 5.6e+03/ - -C2H5OH (+M) <=> CH2OH + CH3 (+M) 5.710e+23 -1.680 94400.00 0 0 0 -CO/2.00/ H2O/5.00/ H2/2.00/ CO2/3.00/ - LOW / 3.110e+85 -18.840 113100.00/ - TROE / 0.5000 5.5e+02 8.2e+02 6.1e+03/ - -C2H5OH (+M) <=> C2H5 + OH (+M) 2.400e+23 -1.620 99540.00 0 0 0 -CO/2.00/ H2O/5.00/ H2/2.00/ CO2/3.00/ - LOW / 5.110e+85 -18.800 118770.00/ - TROE / 0.5000 6.5e+02 8e+02 1e+15/ - -C2H5OH (+M) <=> C2H4 + H2O (+M) 2.790e+13 0.090 66140.00 0 0 0 -H2O/5.00/ - LOW / 2.570e+83 -18.850 86453.00/ - TROE / 0.7000 3.5e+02 8e+02 3.8e+03/ - -C2H5OH (+M) <=> CH3CHO + H2 (+M) 7.240e+11 0.100 91010.00 0 0 0 -H2O/5.00/ - LOW / 4.460e+87 -19.420 115580.00/ - TROE / 0.9000 9e+02 1.1e+03 3.5e+03/ - -CH3COCH3 (+M) <=> CH3CO + CH3 (+M) 7.108e+21 -1.570 84680.00 0 0 0 - LOW / 7.013e+89 -20.380 107150.00/ - TROE / 0.8630 1e+10 4.2e+02 3.3e+09/ - -CH3OCH3 (+M) <=> CH3 + CH3O (+M) 4.848e+21 -1.560 83130.00 0 0 0 - LOW / 1.118e+71 -14.530 100430.00/ - TROE / 0.8430 9.5e+09 5.6e+02 6.7e+09/ - -C3H8 (+M) <=> CH3 + C2H5 (+M) 1.290e+37 -5.840 97380.00 0 0 0 -AR/0.70/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ HE/0.70/ - LOW / 5.640e+74 -15.740 98714.00/ - TROE / 0.3100 50 3e+03 9e+03/ - -C3H5-A + H (+M) <=> C3H6 (+M) 2.000e+08 0.000 0.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ - LOW / 1.330e+54 -12.000 5967.80/ - TROE / 0.0200 1.1e+03 1.1e+03 6.9e+03/ - -C2H3 + CH3 (+M) <=> C3H6 (+M) 2.500e+07 0.000 0.00 0 0 0 -C2H6/3.00/ C2H4/3.00/ H2/2.00/ C2H2/3.00/ H2O/6.00/ CH4/2.00/ AR/0.70/ CO/1.50/ CO2/2.00/ - LOW / 4.270e+52 -11.940 9769.80/ - TROE / 0.1750 1.3e+03 6e+04 1e+04/ - -C3H5-A + CH3 (+M) <=> C4H8-1 (+M) 1.000e+08 -0.320 -262.30 0 0 0 -H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ - LOW / 3.910e+54 -12.810 6250.00/ - TROE / 0.1040 1.6e+03 6e+04 6.1e+03/ - -CH3OCHO (+M) <=> CH3OH + CO (+M) 2.000e+13 0.000 60000.00 0 0 0 -CO2/5.40/ CO/2.70/ H2O/6.00/ H2/3.00/ HE/1.20/ O2/1.10/ - LOW / 2.400e+59 -11.800 71400.00/ - TROE / 0.2399 5.6e+02 8.3e+09 8.2e+09/ - -CH3OCHO (+M) <=> CH4 + CO2 (+M) 1.500e+12 0.000 59700.00 0 0 0 -CO/2.70/ H2O/6.00/ H2/3.00/ HE/1.20/ O2/1.10/ CO2/5.40/ - LOW / 5.630e+61 -12.790 71100.00/ - TROE / 0.1794 3.6e+02 9.9e+09 3.3e+09/ - -CH3OCHO (+M) <=> CH2O + CH2O (+M) 1.000e+12 0.000 60500.00 0 0 0 -H2/3.00/ HE/1.20/ O2/1.10/ CO2/5.40/ CO/2.70/ H2O/6.00/ - LOW / 1.550e+57 -11.570 71700.00/ - TROE / 0.7807 6.5e+09 6.2e+02 6.7e+09/ - -CH3OCHO (+M) <=> CH3 + OCHO (+M) 2.170e+24 -2.401 92600.00 0 0 0 -H2O/6.00/ H2/3.00/ HE/1.20/ O2/1.10/ CO2/5.40/ CO/2.70/ - LOW / 5.710e+47 -8.430 98490.00/ - TROE / 0.0000 4.7e+03 9.3e+09 1.8e+09/ - -CH3OCHO (+M) <=> CH3O + HCO (+M) 4.180e+16 0.000 97000.00 0 0 0 -O2/1.10/ CO2/5.40/ CO/2.70/ H2O/6.00/ H2/3.00/ HE/1.20/ - LOW / 5.270e+63 -12.320 109180.00/ - TROE / 0.8938 7.5e+09 6.5e+02 6.7e+08/ + +// C0 + +H2+M = H+H+M 4.577E+19 -1.40 1.0438E+05 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + CO/1.9/ CO2/3.8/ + AR/0.0/ HE/0.0/ + +O+O+M = O2+M 6.165E+15 -0.50 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.0/ HE/0.0/ + CO/1.9/ CO2/3.8/ + +O+H+M = OH+M 4.714E+18 -1.00 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.75/ HE/0.75/ + CO/1.9/ CO2/3.8/ + +H+OH+M = H2O+M 3.800E+22 -2.00 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.38/ HE/0.38/ + CO/1.9/ CO2/3.8/ + +// MAIN BATH GAS IS N2 (COMMENT THIS REACTION OTHERWISE) +H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 0.0 0.0 0.0 + H2/2.0/ H2O/11./ O2/0.78/ CO/1.9/ CO2/3.8/ + LOW/6.366E+20 -1.72 5.248E+02/ + TROE/0.8 1E-30 1E+30/ + +// MAIN BATH GAS IS AR OR HE (COMMENT THIS REACTION OTHERWISE) +//H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 0.0 0.0 0.0 +// LOW/9.042E+19 -1.50 4.922E+02/ +// TROE/0.5 1E-30 1E+30/ +// H2/3.0/ H2O/16/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ + +H2O2(+M) = OH+OH(+M) 2.951E+14 0.00 4.843E+04 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + CO/1.9/ CO2/3.8/ + AR/0.64/ HE/0.64/ + LOW/1.202E+17 0.00 4.550E+04/ + TROE/0.5 1E-30 1E+30/ + + +// C1 +CO+O(+M) = CO2(+M) 1.800E+10 0.00 2.384E+03 0.0 0.0 0.0 + H2/2.5/ H2O/12/ AR/0.87/ CO/1.9/ CO2/3.8/ + LOW/1.550E+24 -2.79 4.191E+03/ + +HCO+M = H+CO+M 4.7485E+11 0.659 1.4874E+04 0.0 0.0 0.0 + H2/2.5/ H2O/6/ CO/1.9/ CO2/3.8/ + +CH2O + M = HCO + H + M 3.300E+39 -6.30 9.990E+04 0.0 0.0 0.0 + H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ AR/0.7/ + +CH2O + M = CO + H2 + M 3.100E+45 -8.00 9.751E+04 0.0 0.0 0.0 + H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ AR/0.7/ + +CH3+CH3(+M) = C2H6(+M) 2.277E+15 -0.69 1.7486E+02 0.0 0.0 0.0 + H2O/5/ CO/2/ CO2/3/ + LOW/8.054E+31 -3.75 9.816E+02/ + TROE/0.0 570.0 1.E-10 1.E+30/ + +CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 3.830E+02 0.0 0.0 0.0 + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + LOW / 2.477E+33 -4.760 2440.00/ + TROE/ 0.7830 74.00 2941.00 6964.00 / + +OH+CH3(+M) = CH3OH(+M) 2.790E+18 -1.43 1.330E+03 0.0 0.0 0.0 + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ + +H+CH2OH(+M) = CH3OH(+M) 1.055E+12 0.50 8.600E+01 0.0 0.0 0.0 + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / + +H+CH3O(+M) = CH3OH(+M) 2.430E+12 0.515 5.000E+01 0.0 0.0 0.0 + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / + +CH2(S)+H2O(+M) = CH3OH(+M) 4.820E+17 -1.16 1.145E+03 0.0 0.0 0.0 + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / + +CH2+H(+M) = CH3(+M) 2.500E+16 -0.80 0.000E+00 0.0 0.0 0.0 + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + LOW / 3.200E+27 -3.140 1230.00/ + TROE/ 0.6800 78.00 1995.00 5590.00 / + +CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.50 4.510E+03 0.0 0.0 0.0 + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ 0.5907 275.00 1226.00 5185.00 / + +CH2(S)+M = CH2+M 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 + H2O/0.0/ CO/0.0/ CO2/0.0/ AR/0.0/ + +H+CO2+M = OCHO+M 7.500E+13 0.00 2.900E+04 0.0 0.0 0.0 + +CH2OH+M = CH2O+H+M 1.000E+14 0.00 2.510E+04 0.0 0.0 0.0 + +CH3O+M = CH2O+H+M 8.300E+17 -1.20 1.550E+04 0.0 0.0 0.0 + +HCOOH+M = CO+H2O+M 2.300E+13 0.00 5.000E+04 0.0 0.0 0.0 +HCOOH+M = CO2+H2+M 1.500E+16 0.00 5.700E+04 0.0 0.0 0.0 + +// C2 + +C2H5+H(+M) = C2H6(+M) 5.210E+17 -0.99 1.580E+03 0.0 0.0 0.0 +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ +LOW / 1.9900E+41 -7.0800E+00 6.6850E+03 / +TROE / 8.4200E-01 1.2500E+02 2.2190E+03 6.8820E+03 / !TROE FALL-OFF REACTION + + +H+C2H4(+M) = C2H5(+M) 8.100E+11 0.454 1820.00 0.0 0.0 0.0 +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + LOW / 9.000E+41 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / + +CH3CO(+M) = CH3+CO(+M) 3.000E+12 0.00 1.672E+04 0.0 0.0 0.0 +LOW / 1.2000E+15 0.0000E+00 1.2518E+04 / + +CH3CO2+M = CH3+CO2+M 4.400E+15 0.00 1.050E+04 0.0 0.0 0.0 + +HCCO+M = CH+CO+M 6.500E+15 0.00 5.882E+04 0.0 0.0 0.0 + +C2H3+H(+M) = C2H4(+M) 1.360E+14 0.17 6.600E+02 0.0 0.0 0.0 +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ +LOW / 1.4000E+30 -3.8600E+00 3.3200E+03 / +TROE / 7.8200E-01 2.0750E+02 2.6630E+03 6.0950E+03 / + +C2H4(+M) = C2H2+H2(+M) 8.000E+12 0.44 8.877E+04 0.0 0.0 0.0 +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ +LOW / 1.5800E+51 -9.3000E+00 9.7800E+04 / +TROE / 7.3500E-01 1.8000E+02 1.0350E+03 5.4170E+03 / + +C2H2+H(+M) = C2H3(+M) 5.600E+12 0.00 2.400E+03 0.0 0.0 0.0 +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ +LOW / 3.8000E+40 -7.2700E+00 7.2200E+03 / +TROE / 7.5100E-01 9.8500E+01 1.3020E+03 4.1670E+03 / + +C2H+H(+M) = C2H2(+M) 1.000E+17 0.00 0.000E+00 0.0 0.0 0.0 +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ +LOW / 3.7500E+33 -4.8000E+00 1.9000E+03 / +TROE / 6.4600E-01 1.3200E+02 1.3150E+03 5.5660E+03 / + +C2H5OH(+M) = CH2OH+CH3(+M) 5.710E+23 -1.68 9.440E+04 0.0 0.0 0.0 +H2/2/ H2O/5/ CO/2/ CO2/3/ +LOW / 3.1100E+85 -1.8840E+01 1.1310E+05 / +TROE / 5.0000E-01 5.5000E+02 8.2500E+02 6.1000E+03 / + + +C2H5OH(+M) = C2H5+OH(+M) 2.400E+23 -1.62 9.954E+04 0.0 0.0 0.0 +H2/2/ H2O/5/ CO/2/ CO2/3/ +LOW / 5.1100E+85 -1.8800E+01 1.1877E+05 / +TROE / 5.0000E-01 6.5000E+02 8.0000E+02 1.0000E+15 / + +C2H5OH(+M) = C2H4+H2O(+M) 2.790E+13 0.09 6.614E+04 0.0 0.0 0.0 +H2O/5/ +LOW / 2.5700E+83 -1.8850E+01 8.6453E+04 / +TROE / 7.0000E-01 3.5000E+02 8.0000E+02 3.8000E+03 / + +C2H5OH(+M) = CH3CHO+H2(+M) 7.240E+11 0.10 9.101E+04 0.0 0.0 0.0 +H2O/5/ +LOW / 4.4600E+87 -1.9420E+01 1.1558E+05 / +TROE / 9.0000E-01 9.0000E+02 1.1000E+03 3.5000E+03 / + +SC2H4OH+M = CH3CHO+H+M 1.000E+14 0.00 2.500E+04 0.0 0.0 0.0 + +CH3COCH3(+M) = CH3CO+CH3(+M) 7.108E+21 -1.57 8.468E+04 0.0 0.0 0.0 +LOW / 7.0130E+89 -2.0380E+01 1.0715E+05 / +TROE / 8.6300E-01 1.0000E+10 4.1640E+02 3.2900E+09 / + +//!UNIMOLECULAR DECOMPOSITION OF DME (BATH GAS: N2) +CH3OCH3(+M) = CH3+CH3O(+M) 4.848E+21 -1.560 8.313E+04 0.0 0.0 0.0 +LOW / 1.118E+71 -1.4530E+01 1.0043E+05 / +TROE / 8.4300E-01 9.4900E+09 5.5636E+02 6.7100E+09 / + +C3H8(+M) = CH3+C2H5(+M) 1.290E+37 -5.84 9.738E+04 0.0 0.0 0.0 +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ +LOW / 5.6400E+74 -1.5740E+01 9.8714E+04 / +TROE / 3.1000E-01 5.0000E+01 3.0000E+03 9.0000E+03 / + +C3H5-A+H(+M) = C3H6(+M) 2.00E+14 0.0 0.0 0.0 0.0 0.0 +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +LOW / 1.33E+60 -12.00 5967.8 / +TROE / 0.020 1096.6 1096.6 6859.5 / + +C2H3+CH3(+M) = C3H6(+M) 2.500E+13 0.0 0.0 0.0 0.0 0.0 +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ +LOW / 4.270E+58 -11.940 9769.80/ +TROE / 0.175 1340.6 60000.0 10139.8 / + +C3H5-A+CH3(+M) = C4H8-1(+M) 1.00E+14 -0.32 -262.3 0.0 0.0 0.0 +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +LOW / 3.91E+60 -12.81 6250.0 / +TROE / 0.104 1606.0 60000.0 6118.4 / + +////////////////////////////////////////////////////////// +// methyl formate bits + +CH3OCHO(+M) = CH3OH+CO(+M) 2.0E+13 0.0 6.0E+04 0.0 0.0 0.0 +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +LOW/2.4E+59 -1.18E+01 7.14E+04/ +TROE/2.3991E-01 5.551095E+02 8.336781E+09 8.213938E+09/ + +CH3OCHO(+M) = CH4+CO2(+M) 1.5E+12 0.0 5.97E+04 0.0 0.0 0.0 +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +LOW/5.63E+61 -1.279E+01 7.11E+04/ +TROE/1.794047E-01 3.575408E+02 9.918709E+09 3.289899E+09/ + +CH3OCHO(+M) = CH2O+CH2O(+M) 1.0E+12 0.0 6.05E+04 0.0 0.0 0.0 +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +LOW/1.55000E+57 -1.15700E+01 7.17000E+04/ +TROE/ 7.807451E-01 6.490132E+09 6.187990E+02 6.710101E+09/ + +CH3OCHO(+M) = CH3 + OCHO(+M) 2.170E+24 -2.401 9.26E+04 0.0 0.0 0.0 +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +LOW / 5.7100E+47 -8.4300E+00 9.8490E+04 / +TROE / 6.8932E-15 4.7341E+03 9.3302E+09 1.7860E+09 / + +CH3OCHO(+M) = CH3O + HCO(+M) 4.180E+16 0.0 9.70E+04 0.0 0.0 0.0 +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +LOW / 5.2700E+63 -1.2320E+01 1.0918E+05 / +TROE / 8.9375E-01 7.4991E+09 6.4704E+02 6.6980E+08 / + + + + + + + diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate/reactions.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate/reactions.txt index 97b639c509..f7fdc15944 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate/reactions.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate/reactions.txt @@ -1,698 +1,2408 @@ +// Complete Dryer / Curran mechanism for C1-C3 chemistry +// CFG + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol -Reactions: -H + O2 <=> O + OH 3.547e+09 -0.406 16599.00 0 0 0 -O + H2 <=> H + OH 5.080e-02 2.670 6290.00 0 0 0 -H2 + OH <=> H2O + H 2.160e+02 1.510 3430.00 0 0 0 -O + H2O <=> OH + OH 2.970e+00 2.020 13400.00 0 0 0 -HO2 + H <=> H2 + O2 1.660e+07 0.000 823.00 0 0 0 -HO2 + H <=> OH + OH 7.079e+07 0.000 295.00 0 0 0 -HO2 + O <=> O2 + OH 3.250e+07 0.000 0.00 0 0 0 -HO2 + OH <=> H2O + O2 2.890e+07 0.000 -497.00 0 0 0 -HO2 + HO2 <=> H2O2 + O2 4.200e+08 0.000 11982.00 0 0 0 - DUPLICATE -HO2 + HO2 <=> H2O2 + O2 1.300e+05 0.000 -1629.30 0 0 0 - DUPLICATE -H2O2 + H <=> H2O + OH 2.410e+07 0.000 3970.00 0 0 0 -H2O2 + H <=> HO2 + H2 4.820e+07 0.000 7950.00 0 0 0 -H2O2 + O <=> OH + HO2 9.550e+00 2.000 3970.00 0 0 0 -H2O2 + OH <=> HO2 + H2O 1.000e+06 0.000 0.00 0 0 0 - DUPLICATE -H2O2 + OH <=> HO2 + H2O 5.800e+08 0.000 9557.00 0 0 0 - DUPLICATE -CO + O2 <=> CO2 + O 2.530e+06 0.000 47700.00 0 0 0 -CO + HO2 <=> CO2 + OH 3.010e+07 0.000 23000.00 0 0 0 -CO + OH <=> CO2 + H 2.229e-01 1.890 -1158.70 0 0 0 -HCO + O2 <=> CO + HO2 7.580e+06 0.000 410.00 0 0 0 -HCO + H <=> CO + H2 7.230e+07 0.000 0.00 0 0 0 -HCO + O <=> CO + OH 3.020e+07 0.000 0.00 0 0 0 -HCO + OH <=> CO + H2O 3.020e+07 0.000 0.00 0 0 0 -HCO + O <=> CO2 + H 3.000e+07 0.000 0.00 0 0 0 -HCO + HO2 <=> CO2 + OH + H 3.000e+07 0.000 0.00 0 0 0 -HCO + CH3 <=> CO + CH4 2.650e+07 0.000 0.00 0 0 0 -HCO + HCO <=> H2 + CO + CO 3.000e+06 0.000 0.00 0 0 0 -HCO + HCO <=> CH2O + CO 3.000e+07 0.000 0.00 0 0 0 -HCO + O2 <=> O2CHO 1.200e+05 0.000 -1100.00 0 0 0 -CH2O + O2CHO <=> HCO + HO2CHO 1.990e+06 0.000 11660.00 0 0 0 -HO2CHO <=> OCHO + OH 5.010e+14 0.000 40150.00 0 0 0 -CH2O + H <=> HCO + H2 5.740e+01 1.900 2748.60 0 0 0 -CH2O + O <=> HCO + OH 1.810e+07 0.000 3080.00 0 0 0 -CH2O + OH <=> HCO + H2O 3.430e+03 1.180 -447.00 0 0 0 -CH2O + O2 <=> HCO + HO2 1.230e+00 3.000 52000.00 0 0 0 -CH2O + HO2 <=> HCO + H2O2 4.110e-02 2.500 10210.00 0 0 0 -CH2O + CH3 <=> HCO + CH4 3.636e-12 5.420 998.00 0 0 0 -CH2O + HO2 <=> OCH2O2H 1.500e+05 0.000 11900.00 0 0 0 -OCH2O2H <=> HOCH2O2 3.000e+11 0.000 8600.00 0 0 0 -HOCH2O2 + HO2 <=> HOCH2O2H + O2 3.500e+04 0.000 -3275.00 0 0 0 -HOCH2O + OH <=> HOCH2O2H 1.000e+07 0.000 0.00 0 0 0 -CH3 + O <=> CH2O + H 8.430e+07 0.000 0.00 0 0 0 -CH3 + O2 <=> CH3O + O 1.990e+12 -1.570 29230.00 0 0 0 -CH3 + O2 <=> CH2O + OH 3.510e-07 3.524 7380.00 0 0 0 -CH3 + HO2 <=> CH3O + OH 2.410e+04 0.760 -2325.00 0 0 0 -CH4 + H <=> CH3 + H2 5.470e+01 1.970 11210.00 0 0 0 -CH4 + O <=> CH3 + OH 3.150e+06 0.500 10290.00 0 0 0 -CH4 + OH <=> CH3 + H2O 5.720e+00 1.960 2639.00 0 0 0 -CH3 + HO2 <=> CH4 + O2 3.160e+06 0.000 0.00 0 0 0 -CH4 + HO2 <=> CH3 + H2O2 1.810e+05 0.000 18580.00 0 0 0 -CH3 + CH3OH <=> CH4 + CH3O 1.440e-05 3.100 6935.00 0 0 0 -CH3O + CH3 <=> CH2O + CH4 1.200e+07 0.000 0.00 0 0 0 -CH3O + H <=> CH2O + H2 2.000e+07 0.000 0.00 0 0 0 -CH3O2 + CH2O <=> CH3O2H + HCO 1.990e+06 0.000 11660.00 0 0 0 -CH4 + CH3O2 <=> CH3 + CH3O2H 1.810e+05 0.000 18480.00 0 0 0 -CH3OH + CH3O2 <=> CH2OH + CH3O2H 1.810e+06 0.000 13710.00 0 0 0 -CH3O2 + CH3 <=> CH3O + CH3O 5.080e+06 0.000 -1411.00 0 0 0 -CH3O2 + HO2 <=> CH3O2H + O2 2.470e+05 0.000 -1570.00 0 0 0 -CH3O2 + CH3O2 <=> CH2O + CH3OH + O2 3.110e+08 -1.610 -1051.00 0 0 0 -CH3O2 + CH3O2 <=> O2 + CH3O + CH3O 1.400e+10 -1.610 1860.00 0 0 0 -CH3O2 + H <=> CH3O + OH 9.600e+07 0.000 0.00 0 0 0 -CH3O2 + O <=> CH3O + O2 3.600e+07 0.000 0.00 0 0 0 -CH3O2 + OH <=> CH3OH + O2 6.000e+07 0.000 0.00 0 0 0 -CH3O2H <=> CH3O + OH 6.310e+14 0.000 42300.00 0 0 0 -CH2OH + H <=> CH2O + H2 6.000e+06 0.000 0.00 0 0 0 -CH2OH + H <=> CH3 + OH 9.635e+07 0.000 0.00 0 0 0 -CH2OH + O <=> CH2O + OH 4.200e+07 0.000 0.00 0 0 0 -CH2OH + OH <=> CH2O + H2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + O2 <=> CH2O + HO2 2.410e+08 0.000 5017.00 0 0 0 - DUPLICATE -CH2OH + O2 <=> CH2O + HO2 1.510e+09 -1.000 0.00 0 0 0 - DUPLICATE -CH2OH + HO2 <=> CH2O + H2O2 1.200e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH3OH + CO 1.000e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH2O + CH2O 1.500e+07 0.000 0.00 0 0 0 -CH2OH + CH2OH <=> CH3OH + CH2O 3.000e+06 0.000 0.00 0 0 0 -CH2OH + CH3O <=> CH3OH + CH2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + HO2 <=> HOCH2O + OH 1.000e+07 0.000 0.00 0 0 0 -CH3O + H <=> CH3 + OH 3.200e+07 0.000 0.00 0 0 0 -CH3O + O <=> CH2O + OH 6.000e+06 0.000 0.00 0 0 0 -CH3O + OH <=> CH2O + H2O 1.800e+07 0.000 0.00 0 0 0 -CH3O + O2 <=> CH2O + HO2 9.033e+07 0.000 11980.00 0 0 0 - DUPLICATE -CH3O + O2 <=> CH2O + HO2 2.200e+04 0.000 1748.00 0 0 0 - DUPLICATE -CH3O + HO2 <=> CH2O + H2O2 3.000e+05 0.000 0.00 0 0 0 -CH3O + CO <=> CH3 + CO2 1.600e+07 0.000 11800.00 0 0 0 -CH3O + HCO <=> CH3OH + CO 9.000e+07 0.000 0.00 0 0 0 -CH3O + CH3O <=> CH3OH + CH2O 6.000e+07 0.000 0.00 0 0 0 -CH3OH + H <=> CH2OH + H2 3.200e+07 0.000 6095.00 0 0 0 -CH3OH + H <=> CH3O + H2 8.000e+06 0.000 6095.00 0 0 0 -CH3OH + O <=> CH2OH + OH 3.880e-01 2.500 3080.00 0 0 0 -CH3OH + OH <=> CH3O + H2O 1.000e+00 2.100 496.70 0 0 0 -CH3OH + OH <=> CH2OH + H2O 7.100e+00 1.800 -596.00 0 0 0 -CH3OH + O2 <=> CH2OH + HO2 2.050e+07 0.000 44900.00 0 0 0 -CH3OH + HCO <=> CH2OH + CH2O 9.635e-03 2.900 13110.00 0 0 0 -CH3OH + HO2 <=> CH2OH + H2O2 3.980e+07 0.000 19400.00 0 0 0 -CH3OH + CH3 <=> CH2OH + CH4 3.190e-05 3.170 7172.00 0 0 0 -CH3O + CH3OH <=> CH3OH + CH2OH 3.000e+05 0.000 4060.00 0 0 0 -CH3 + CH3 <=> H + C2H5 4.990e+06 0.100 10600.00 0 0 0 -CH4 + CH2 <=> CH3 + CH3 2.460e+00 2.000 8270.00 0 0 0 -CH4 + CH2(S) <=> CH3 + CH3 1.600e+07 0.000 -570.00 0 0 0 -CH3 + OH <=> CH2 + H2O 5.600e+01 1.600 5420.00 0 0 0 -CH3 + OH <=> CH2(S) + H2O 2.501e+07 0.000 0.00 0 0 0 -CH3 + CH2 <=> C2H4 + H 4.000e+07 0.000 0.00 0 0 0 -CH3 + CH2(S) <=> C2H4 + H 1.200e+07 0.000 -570.00 0 0 0 -CH3O + H <=> CH2(S) + H2O 1.600e+07 0.000 0.00 0 0 0 -CH2 + O <=> HCO + H 8.000e+07 0.000 0.00 0 0 0 -CH2 + OH <=> CH2O + H 2.000e+07 0.000 0.00 0 0 0 -CH2 + H2 <=> H + CH3 5.000e-01 2.000 7230.00 0 0 0 -CH2 + O2 <=> HCO + OH 1.320e+07 0.000 1500.00 0 0 0 -CH2 + HO2 <=> CH2O + OH 2.000e+07 0.000 0.00 0 0 0 -CH2 + CH2 <=> C2H2 + H2 3.200e+07 0.000 0.00 0 0 0 -CH2(S) + H2O <=> CH2 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + CO <=> CH2 + CO 9.000e+06 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2 + CO2 7.000e+06 0.000 0.00 0 0 0 -CH2(S) + O <=> CO + H2 1.500e+07 0.000 0.00 0 0 0 -CH2(S) + O <=> HCO + H 1.500e+07 0.000 0.00 0 0 0 -CH2(S) + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + H2 <=> CH3 + H 7.000e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> H + OH + CO 2.800e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> CO + H2O 1.200e+07 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2O + CO 1.400e+07 0.000 0.00 0 0 0 -CH2(S) + H <=> CH + H2 3.000e+07 0.000 0.00 0 0 0 -CH2 + H <=> CH + H2 1.000e+12 -1.560 0.00 0 0 0 - DUPLICATE -CH2 + H <=> CH + H2 2.700e+05 0.670 25700.00 0 0 0 - DUPLICATE -CH2 + OH <=> CH + H2O 1.130e+01 2.000 3000.00 0 0 0 -CH + O2 <=> HCO + O 3.300e+07 0.000 0.00 0 0 0 -CH + H <=> C + H2 5.000e+07 0.000 0.00 0 0 0 -CH + O <=> CO + H 5.700e+07 0.000 0.00 0 0 0 -CH + OH <=> HCO + H 3.000e+07 0.000 0.00 0 0 0 -CH + H2O <=> H + CH2O 1.713e+07 0.000 -755.00 0 0 0 -CH + CO2 <=> HCO + CO 1.700e+06 0.000 685.00 0 0 0 -HOCH2O <=> HCOOH + H 1.000e+14 0.000 14900.00 0 0 0 -CH2O + OH <=> HOCH2O 4.500e+09 -1.110 0.00 0 0 0 -HCOOH <=> HCO + OH 4.593e+18 -0.460 108300.00 0 0 0 -HCOOH + OH <=> H2O + CO2 + H 2.620e+00 2.060 916.00 0 0 0 -HCOOH + OH <=> H2O + CO + OH 1.850e+01 1.510 -962.00 0 0 0 -HCOOH + H <=> H2 + CO2 + H 4.240e+00 2.100 4868.00 0 0 0 -HCOOH + H <=> H2 + CO + OH 6.030e+07 -0.350 2988.00 0 0 0 -HCOOH + CH3 <=> CH4 + CO + OH 3.900e-13 5.800 2200.00 0 0 0 -HCOOH + HO2 <=> H2O2 + CO + OH 1.000e+06 0.000 11920.00 0 0 0 -HCOOH + O <=> CO + OH + OH 1.770e+12 -1.900 2975.00 0 0 0 -C2H6 + H <=> C2H5 + H2 1.150e+02 1.900 7530.00 0 0 0 -C2H6 + O <=> C2H5 + OH 3.550e+00 2.400 5830.00 0 0 0 -C2H6 + OH <=> C2H5 + H2O 1.480e+01 1.900 950.00 0 0 0 -C2H6 + O2 <=> C2H5 + HO2 6.030e+07 0.000 51870.00 0 0 0 -C2H6 + CH3 <=> C2H5 + CH4 1.510e-13 6.000 6047.00 0 0 0 -C2H6 + HO2 <=> C2H5 + H2O2 3.460e-05 3.610 16920.00 0 0 0 -C2H6 + CH3O2 <=> C2H5 + CH3O2H 1.940e-05 3.640 17100.00 0 0 0 -C2H6 + CH3O <=> C2H5 + CH3OH 2.410e+05 0.000 7090.00 0 0 0 -C2H6 + CH <=> C2H5 + CH2 1.100e+08 0.000 -260.00 0 0 0 -CH2(S) + C2H6 <=> CH3 + C2H5 1.200e+08 0.000 0.00 0 0 0 -H2 + CH3O2 <=> H + CH3O2H 1.500e+08 0.000 26030.00 0 0 0 -H2 + C2H5O2 <=> H + C2H5O2H 1.500e+08 0.000 26030.00 0 0 0 -C2H4 + C2H4 <=> C2H5 + C2H3 4.820e+08 0.000 71530.00 0 0 0 -CH3 + C2H5 <=> CH4 + C2H4 1.180e-02 2.450 -2921.00 0 0 0 -C2H5 + H <=> C2H4 + H2 2.000e+06 0.000 0.00 0 0 0 -C2H5 + O <=> CH3CHO + H 1.100e+08 0.000 0.00 0 0 0 -C2H5 + HO2 <=> C2H5O + OH 1.100e+07 0.000 0.00 0 0 0 -CH3O2 + C2H5 <=> CH3O + C2H5O 8.000e+06 0.000 -1000.00 0 0 0 -C2H5O + O2 <=> CH3CHO + HO2 4.280e+04 0.000 1097.00 0 0 0 -CH3CHO + H <=> C2H5O 8.000e+06 0.000 6400.00 0 0 0 -C2H5 + O2 <=> C2H5O2 2.876e+50 -13.820 14620.00 0 0 0 -C2H5O2 + CH2O <=> C2H5O2H + HCO 1.990e+06 0.000 11660.00 0 0 0 -CH4 + C2H5O2 <=> CH3 + C2H5O2H 1.810e+05 0.000 18480.00 0 0 0 -CH3OH + C2H5O2 <=> CH2OH + C2H5O2H 1.810e+06 0.000 13710.00 0 0 0 -C2H5O2 + HO2 <=> C2H5O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -C2H6 + C2H5O2 <=> C2H5 + C2H5O2H 8.600e-06 3.760 17200.00 0 0 0 -C2H5O2H <=> C2H5O + OH 6.310e+14 0.000 42300.00 0 0 0 -C2H5 + O2 <=> C2H4O2H 1.814e+39 -11.500 14600.00 0 0 0 -C2H5 + O2 <=> C2H4 + HO2 7.561e+08 -1.010 4749.00 0 0 0 - DUPLICATE -C2H5 + O2 <=> C2H4 + HO2 4.000e-07 3.880 13620.00 0 0 0 - DUPLICATE -C2H5 + O2 <=> C2H4O1-2 + OH 1.626e+05 -0.310 6150.00 0 0 0 -C2H5 + O2 <=> CH3CHO + OH 8.265e-04 2.410 5285.00 0 0 0 -C2H4O2H <=> C2H5O2 1.203e+36 -8.130 27020.00 0 0 0 -C2H5O2 <=> CH3CHO + OH 2.520e+41 -10.200 43710.00 0 0 0 -C2H5O2 <=> C2H4 + HO2 1.815e+38 -8.450 37890.00 0 0 0 -C2H5O2 <=> C2H4O1-2 + OH 4.000e+43 -10.460 45580.00 0 0 0 -C2H4O2H <=> C2H4O1-2 + OH 8.848e+30 -6.080 20660.00 0 0 0 -C2H4O2H <=> C2H4 + HO2 3.980e+34 -7.250 23250.00 0 0 0 -C2H4O2H <=> CH3CHO + OH 1.188e+34 -9.020 29210.00 0 0 0 -C2H4O1-2 <=> CH3 + HCO 3.630e+13 0.000 57200.00 0 0 0 -C2H4O1-2 <=> CH3CHO 7.407e+12 0.000 53800.00 0 0 0 -C2H4O1-2 + OH <=> C2H3O1-2 + H2O 1.780e+07 0.000 3610.00 0 0 0 -C2H4O1-2 + H <=> C2H3O1-2 + H2 8.000e+07 0.000 9680.00 0 0 0 -C2H4O1-2 + HO2 <=> C2H3O1-2 + H2O2 1.130e+07 0.000 30430.00 0 0 0 -C2H4O1-2 + CH3O2 <=> C2H3O1-2 + CH3O2H 1.130e+07 0.000 30430.00 0 0 0 -C2H4O1-2 + C2H5O2 <=> C2H3O1-2 + C2H5O2H 1.130e+07 0.000 30430.00 0 0 0 -C2H4O1-2 + CH3 <=> C2H3O1-2 + CH4 1.070e+06 0.000 11830.00 0 0 0 -C2H4O1-2 + CH3O <=> C2H3O1-2 + CH3OH 1.200e+05 0.000 6750.00 0 0 0 -C2H3O1-2 <=> CH3CO 8.500e+14 0.000 14000.00 0 0 0 -C2H3O1-2 <=> CH2CHO 1.000e+14 0.000 14000.00 0 0 0 -CH3 + HCO <=> CH3CHO 1.750e+07 0.000 0.00 0 0 0 -CH3CHO + H <=> CH3CO + H2 1.110e+07 0.000 3110.00 0 0 0 -CH3CHO + O <=> CH3CO + OH 5.940e+06 0.000 1868.00 0 0 0 -CH3CHO + OH <=> CH3CO + H2O 2.000e+00 1.800 1300.00 0 0 0 -CH3CHO + O2 <=> CH3CO + HO2 3.010e+07 0.000 39150.00 0 0 0 -CH3CHO + CH3 <=> CH3CO + CH4 1.760e-03 2.790 4950.00 0 0 0 -CH3CHO + HO2 <=> CH3CO + H2O2 3.010e+06 0.000 11920.00 0 0 0 -CH3O2 + CH3CHO <=> CH3O2H + CH3CO 3.010e+06 0.000 11920.00 0 0 0 -CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H 3.010e+06 0.000 11920.00 0 0 0 -CH3CHO + OH <=> CH3 + HCOOH 3.000e+09 -1.080 0.00 0 0 0 -CH3CHO + OH <=> CH2CHO + H2O 1.720e-01 2.400 815.00 0 0 0 -CH3CO + H <=> CH2CO + H2 2.000e+07 0.000 0.00 0 0 0 -CH3CO + O <=> CH2CO + OH 2.000e+07 0.000 0.00 0 0 0 -CH3CO + CH3 <=> CH2CO + CH4 5.000e+07 0.000 0.00 0 0 0 -CH3CO + O2 <=> CH3CO3 1.200e+05 0.000 -1100.00 0 0 0 -CH3CO3 + HO2 <=> CH3CO3H + O2 1.750e+04 0.000 -3275.00 0 0 0 -H2O2 + CH3CO3 <=> HO2 + CH3CO3H 2.410e+06 0.000 9936.00 0 0 0 -CH4 + CH3CO3 <=> CH3 + CH3CO3H 1.810e+05 0.000 18480.00 0 0 0 -CH2O + CH3CO3 <=> HCO + CH3CO3H 1.990e+06 0.000 11660.00 0 0 0 -C2H6 + CH3CO3 <=> C2H5 + CH3CO3H 1.700e+07 0.000 20460.00 0 0 0 -CH3CO3H <=> CH3CO2 + OH 5.010e+14 0.000 40150.00 0 0 0 -CH2CO + H <=> CH2CHO 5.000e+07 0.000 12300.00 0 0 0 -CH2CHO + O2 <=> CH2O + CO + OH 2.000e+07 0.000 4200.00 0 0 0 -CH2CO + H <=> CH3 + CO 1.100e+07 0.000 3400.00 0 0 0 -CH2CO + H <=> HCCO + H2 2.000e+08 0.000 8000.00 0 0 0 -CH2CO + O <=> CH2 + CO2 1.750e+06 0.000 1350.00 0 0 0 -CH2CO + O <=> HCCO + OH 1.000e+07 0.000 8000.00 0 0 0 -CH2CO + OH <=> HCCO + H2O 1.000e+07 0.000 2000.00 0 0 0 -CH2CO + OH <=> CH2OH + CO 2.000e+06 0.000 -1010.00 0 0 0 -CH2(S) + CH2CO <=> C2H4 + CO 1.600e+08 0.000 0.00 0 0 0 -HCCO + OH <=> H2 + CO + CO 1.000e+08 0.000 0.00 0 0 0 -H + HCCO <=> CH2(S) + CO 1.100e+07 0.000 0.00 0 0 0 -HCCO + O <=> H + CO + CO 8.000e+07 0.000 0.00 0 0 0 -HCCO + O2 <=> OH + CO + CO 4.200e+04 0.000 850.00 0 0 0 -CH + CH2O <=> H + CH2CO 9.460e+07 0.000 -515.00 0 0 0 -CH + HCCO <=> CO + C2H2 5.000e+07 0.000 0.00 0 0 0 -C2H4 + H <=> C2H3 + H2 5.070e+01 1.930 12950.00 0 0 0 -C2H4 + O <=> CH3 + HCO 8.564e+00 1.880 183.00 0 0 0 -C2H4 + O <=> CH2CHO + H 4.986e+00 1.880 183.00 0 0 0 -C2H4 + OH <=> C2H3 + H2O 1.800e+00 2.000 2500.00 0 0 0 -C2H4 + CH3 <=> C2H3 + CH4 6.620e-06 3.700 9500.00 0 0 0 -C2H4 + O2 <=> C2H3 + HO2 4.000e+07 0.000 58200.00 0 0 0 -C2H4 + CH3O <=> C2H3 + CH3OH 1.200e+05 0.000 6750.00 0 0 0 -C2H4 + CH3O2 <=> C2H3 + CH3O2H 2.230e+06 0.000 17190.00 0 0 0 -C2H4 + C2H5O2 <=> C2H3 + C2H5O2H 2.230e+06 0.000 17190.00 0 0 0 -C2H4 + CH3CO3 <=> C2H3 + CH3CO3H 1.130e+07 0.000 30430.00 0 0 0 -C2H4 + CH3O2 <=> C2H4O1-2 + CH3O 2.820e+06 0.000 17110.00 0 0 0 -C2H4 + C2H5O2 <=> C2H4O1-2 + C2H5O 2.820e+06 0.000 17110.00 0 0 0 -C2H4 + HO2 <=> C2H4O1-2 + OH 2.230e+06 0.000 17190.00 0 0 0 -CH + CH4 <=> C2H4 + H 6.000e+07 0.000 0.00 0 0 0 -C2H3 + O2 <=> HCO + CH2O 4.580e+10 -1.390 1015.00 0 0 0 -C2H3 + O2 <=> HO2 + C2H2 1.337e+00 1.610 -384.00 0 0 0 -C2H3 + O2 <=> O + CH2CHO 1.000e+05 0.290 11.00 0 0 0 -CH3 + C2H3 <=> CH4 + C2H2 3.920e+05 0.000 0.00 0 0 0 -C2H3 + H <=> C2H2 + H2 3.000e+07 0.000 0.00 0 0 0 -C2H3 + OH <=> C2H2 + H2O 5.000e+06 0.000 0.00 0 0 0 -C2H2 + O2 <=> HCCO + OH 2.000e+02 1.500 30100.00 0 0 0 -O + C2H2 <=> C2H + OH 4.600e+13 -1.400 28950.00 0 0 0 -C2H2 + O <=> CH2 + CO 6.940e+00 2.000 1900.00 0 0 0 -C2H2 + O <=> HCCO + H 1.350e+01 2.000 1900.00 0 0 0 -C2H2 + OH <=> C2H + H2O 3.370e+01 2.000 14000.00 0 0 0 -C2H2 + OH <=> CH2CO + H 3.236e+07 0.000 12000.00 0 0 0 -C2H2 + OH <=> CH3 + CO 4.830e-10 4.000 -2000.00 0 0 0 -OH + C2H2 <=> H + HCCOH 5.040e-01 2.300 13500.00 0 0 0 -H + HCCOH <=> H + CH2CO 1.000e+07 0.000 0.00 0 0 0 -C2H5OH + O2 <=> PC2H4OH + HO2 2.000e+07 0.000 52800.00 0 0 0 -C2H5OH + O2 <=> SC2H4OH + HO2 1.500e+07 0.000 50150.00 0 0 0 -C2H5OH + OH <=> PC2H4OH + H2O 1.740e+05 0.270 600.00 0 0 0 -C2H5OH + OH <=> SC2H4OH + H2O 4.640e+05 0.150 0.00 0 0 0 -C2H5OH + OH <=> C2H5O + H2O 7.460e+05 0.300 1634.00 0 0 0 -C2H5OH + H <=> PC2H4OH + H2 1.230e+01 1.800 5098.00 0 0 0 -C2H5OH + H <=> SC2H4OH + H2 2.580e+01 1.650 2827.00 0 0 0 -C2H5OH + H <=> C2H5O + H2 1.500e+01 1.600 3038.00 0 0 0 -C2H5OH + HO2 <=> PC2H4OH + H2O2 1.230e-02 2.550 15750.00 0 0 0 -C2H5OH + HO2 <=> SC2H4OH + H2O2 8.200e-03 2.550 10750.00 0 0 0 -C2H5OH + HO2 <=> C2H5O + H2O2 2.500e+06 0.000 24000.00 0 0 0 -C2H5OH + CH3O2 <=> PC2H4OH + CH3O2H 1.230e-02 2.550 15750.00 0 0 0 -C2H5OH + CH3O2 <=> SC2H4OH + CH3O2H 8.200e-03 2.550 10750.00 0 0 0 -C2H5OH + CH3O2 <=> C2H5O + CH3O2H 2.500e+06 0.000 24000.00 0 0 0 -C2H5OH + O <=> PC2H4OH + OH 9.410e+01 1.700 5459.00 0 0 0 -C2H5OH + O <=> SC2H4OH + OH 1.880e+01 1.850 1824.00 0 0 0 -C2H5OH + O <=> C2H5O + OH 1.580e+01 2.000 4448.00 0 0 0 -C2H5OH + CH3 <=> PC2H4OH + CH4 1.330e-04 3.180 9362.00 0 0 0 -C2H5OH + CH3 <=> SC2H4OH + CH4 4.440e-04 2.900 7690.00 0 0 0 -C2H5OH + CH3 <=> C2H5O + CH4 1.340e-04 2.920 7452.00 0 0 0 -C2H5OH + C2H5 <=> PC2H4OH + C2H6 5.000e+04 0.000 13400.00 0 0 0 -C2H5OH + C2H5 <=> SC2H4OH + C2H6 5.000e+04 0.000 10400.00 0 0 0 -C2H4 + OH <=> PC2H4OH 4.170e+14 -2.840 1240.00 0 0 0 -O2C2H4OH <=> PC2H4OH + O2 3.900e+16 -1.000 30000.00 0 0 0 -O2C2H4OH <=> OH + CH2O + CH2O 3.125e+09 0.000 18900.00 0 0 0 -SC2H4OH + O2 <=> CH3CHO + HO2 3.810e+00 2.000 1641.00 0 0 0 -CH3COCH3 + OH <=> CH3COCH2 + H2O 1.250e-01 2.480 445.00 0 0 0 -CH3COCH3 + H <=> CH3COCH2 + H2 9.800e-01 2.430 5160.00 0 0 0 -CH3COCH3 + O <=> CH3COCH2 + OH 5.130e+05 0.210 4890.00 0 0 0 -CH3COCH3 + CH3 <=> CH3COCH2 + CH4 3.960e+05 0.000 9784.00 0 0 0 -CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH 4.340e+05 0.000 6460.00 0 0 0 -CH3COCH3 + O2 <=> CH3COCH2 + HO2 6.030e+07 0.000 48500.00 0 0 0 -CH3COCH3 + HO2 <=> CH3COCH2 + H2O2 1.700e+07 0.000 20460.00 0 0 0 -CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H 1.700e+07 0.000 20460.00 0 0 0 -CH3COCH2 <=> CH2CO + CH3 1.000e+14 0.000 31000.00 0 0 0 -CH3COCH2 + O2 <=> CH3COCH2O2 1.200e+05 0.000 -1100.00 0 0 0 -CH3COCH3 + CH3COCH2O2 <=> CH3COCH2 + CH3COCH2O2H 1.000e+05 0.000 5000.00 0 0 0 -CH2O + CH3COCH2O2 <=> HCO + CH3COCH2O2H 1.288e+05 0.000 9000.00 0 0 0 -HO2 + CH3COCH2O2 <=> CH3COCH2O2H + O2 1.000e+06 0.000 0.00 0 0 0 -CH3COCH2O2H <=> CH3COCH2O + OH 1.000e+16 0.000 43000.00 0 0 0 -CH3CO + CH2O <=> CH3COCH2O 1.000e+05 0.000 11900.00 0 0 0 -C2H3 + HCO <=> C2H3CHO 1.810e+07 0.000 0.00 0 0 0 -C2H3CHO + H <=> C2H3CO + H2 1.340e+07 0.000 3300.00 0 0 0 -C2H3CHO + O <=> C2H3CO + OH 5.940e+06 0.000 1868.00 0 0 0 -C2H3CHO + H <=> C2H4 + HCO 2.000e+07 0.000 3500.00 0 0 0 -C2H3CHO + O <=> CH2CO + HCO + H 5.000e+01 1.760 76.00 0 0 0 -C2H3CHO + OH <=> C2H3CO + H2O 9.240e+00 1.500 -962.00 0 0 0 -C2H3CHO + O2 <=> C2H3CO + HO2 1.005e+07 0.000 40700.00 0 0 0 -C2H3CHO + HO2 <=> C2H3CO + H2O2 3.010e+06 0.000 11920.00 0 0 0 -C2H3CHO + CH3 <=> C2H3CO + CH4 2.608e+00 1.780 5911.00 0 0 0 -C2H3CHO + C2H3 <=> C2H3CO + C2H4 1.740e+06 0.000 8440.00 0 0 0 -C2H3CHO + CH3O <=> C2H3CO + CH3OH 1.000e+06 0.000 3300.00 0 0 0 -C2H3CHO + CH3O2 <=> C2H3CO + CH3O2H 3.010e+06 0.000 11920.00 0 0 0 -C2H3 + CO <=> C2H3CO 1.510e+05 0.000 4810.00 0 0 0 -C2H3CO + O2 <=> CH2CHO + CO2 5.400e+14 -2.720 7000.00 0 0 0 -C2H3CO + O <=> C2H3 + CO2 1.000e+08 0.000 0.00 0 0 0 -C2H5 + HCO <=> C2H5CHO 1.810e+07 0.000 0.00 0 0 0 -C2H5CHO + H <=> C2H5CO + H2 4.000e+07 0.000 4200.00 0 0 0 -C2H5CHO + O <=> C2H5CO + OH 5.000e+06 0.000 1790.00 0 0 0 -C2H5CHO + OH <=> C2H5CO + H2O 2.690e+04 0.760 -340.00 0 0 0 -C2H5CHO + CH3 <=> C2H5CO + CH4 2.608e+00 1.780 5911.00 0 0 0 -C2H5CHO + HO2 <=> C2H5CO + H2O2 2.800e+06 0.000 13600.00 0 0 0 -C2H5CHO + CH3O <=> C2H5CO + CH3OH 1.000e+06 0.000 3300.00 0 0 0 -C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H 3.010e+06 0.000 11920.00 0 0 0 -C2H5CHO + C2H5 <=> C2H5CO + C2H6 1.000e+06 0.000 8000.00 0 0 0 -C2H5CHO + C2H5O <=> C2H5CO + C2H5OH 6.026e+05 0.000 3300.00 0 0 0 -C2H5CHO + C2H5O2 <=> C2H5CO + C2H5O2H 3.010e+06 0.000 11920.00 0 0 0 -C2H5CHO + O2 <=> C2H5CO + HO2 1.005e+07 0.000 40700.00 0 0 0 -C2H5CHO + CH3CO3 <=> C2H5CO + CH3CO3H 3.010e+06 0.000 11920.00 0 0 0 -C2H5CHO + C2H3 <=> C2H5CO + C2H4 1.700e+06 0.000 8440.00 0 0 0 -C2H5 + CO <=> C2H5CO 1.510e+05 0.000 4810.00 0 0 0 -CH3OCH3 + OH <=> CH3OCH2 + H2O 9.350e-01 2.290 -781.00 0 0 0 -CH3OCH3 + H <=> CH3OCH2 + H2 3.612e-02 2.880 2996.00 0 0 0 -CH3OCH3 + O <=> CH3OCH2 + OH 7.750e+02 1.360 2250.00 0 0 0 -CH3OCH3 + HO2 <=> CH3OCH2 + H2O2 1.344e+07 0.000 17690.00 0 0 0 -CH3OCH3 + CH3O2 <=> CH3OCH2 + CH3O2H 1.344e+07 0.000 17690.00 0 0 0 -CH3OCH3 + CH3 <=> CH3OCH2 + CH4 1.445e-12 5.730 5699.00 0 0 0 -CH3OCH3 + O2 <=> CH3OCH2 + HO2 4.100e+07 0.000 44910.00 0 0 0 -CH3OCH3 + CH3O <=> CH3OCH2 + CH3OH 6.020e+05 0.000 4074.00 0 0 0 -CH3OCH3 + CH3OCH2O2 <=> CH3OCH2 + CH3OCH2O2H 5.000e+06 0.000 17690.00 0 0 0 -CH3OCH3 + O2CHO <=> CH3OCH2 + HO2CHO 4.425e-02 2.600 13910.00 0 0 0 -CH3OCH3 + OCHO <=> CH3OCH2 + HCOOH 1.000e+07 0.000 17690.00 0 0 0 -CH3OCH2 <=> CH2O + CH3 1.600e+13 0.000 25500.00 0 0 0 -CH3OCH2 + CH3O <=> CH3OCH3 + CH2O 2.410e+07 0.000 0.00 0 0 0 -CH3OCH2 + CH2O <=> CH3OCH3 + HCO 5.490e-03 2.800 5862.00 0 0 0 -CH3OCH2 + CH3CHO <=> CH3OCH3 + CH3CO 1.260e+06 0.000 8499.00 0 0 0 -CH3OCH2 + O2 <=> CH3OCH2O2 2.000e+06 0.000 0.00 0 0 0 -CH3OCH2O2 + CH2O <=> CH3OCH2O2H + HCO 1.000e+06 0.000 11660.00 0 0 0 -CH3OCH2O2 + CH3CHO <=> CH3OCH2O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -CH3OCH2O2 + CH3OCH2O2 <=> O2 + CH3OCH2O + CH3OCH2O 2.210e+17 -4.500 0.00 0 0 0 -CH3OCH2O + OH <=> CH3OCH2O2H 2.000e+07 0.000 0.00 0 0 0 -CH3O + CH2O <=> CH3OCH2O 1.000e+05 0.000 11900.00 0 0 0 -CH3OCH2O2 <=> CH2OCH2O2H 6.000e+10 0.000 21580.00 0 0 0 -CH2OCH2O2H <=> OH + CH2O + CH2O 1.500e+13 0.000 20760.00 0 0 0 -CH2OCH2O2H + O2 <=> O2CH2OCH2O2H 7.000e+05 0.000 0.00 0 0 0 -O2CH2OCH2O2H <=> HO2CH2OCHO + OH 4.000e+10 0.000 18580.00 0 0 0 -NC3H7 + H <=> C3H8 1.000e+08 0.000 0.00 0 0 0 -IC3H7 + H <=> C3H8 1.000e+08 0.000 0.00 0 0 0 -C3H8 + O2 <=> IC3H7 + HO2 2.000e+07 0.000 49640.00 0 0 0 -C3H8 + O2 <=> NC3H7 + HO2 6.000e+07 0.000 52290.00 0 0 0 -H + C3H8 <=> H2 + IC3H7 1.300e+00 2.400 4471.00 0 0 0 -H + C3H8 <=> H2 + NC3H7 1.330e+00 2.540 6756.00 0 0 0 -C3H8 + O <=> IC3H7 + OH 5.490e-01 2.500 3140.00 0 0 0 -C3H8 + O <=> NC3H7 + OH 3.710e+00 2.400 5505.00 0 0 0 -C3H8 + OH <=> NC3H7 + H2O 1.054e+04 0.970 1586.00 0 0 0 -C3H8 + OH <=> IC3H7 + H2O 4.670e+01 1.610 -35.00 0 0 0 -C3H8 + HO2 <=> IC3H7 + H2O2 5.880e-02 2.500 14860.00 0 0 0 -C3H8 + HO2 <=> NC3H7 + H2O2 8.100e-02 2.500 16690.00 0 0 0 -CH3 + C3H8 <=> CH4 + IC3H7 6.400e-02 2.170 7520.00 0 0 0 -CH3 + C3H8 <=> CH4 + NC3H7 9.040e-07 3.650 7154.00 0 0 0 -IC3H7 + C3H8 <=> NC3H7 + C3H8 3.000e+04 0.000 12900.00 0 0 0 -C2H3 + C3H8 <=> C2H4 + IC3H7 1.000e+05 0.000 10400.00 0 0 0 -C2H3 + C3H8 <=> C2H4 + NC3H7 1.000e+05 0.000 10400.00 0 0 0 -C2H5 + C3H8 <=> C2H6 + IC3H7 1.000e+05 0.000 10400.00 0 0 0 -C2H5 + C3H8 <=> C2H6 + NC3H7 1.000e+05 0.000 10400.00 0 0 0 -C3H8 + C3H5-A <=> NC3H7 + C3H6 7.940e+05 0.000 20500.00 0 0 0 -C3H8 + C3H5-A <=> IC3H7 + C3H6 7.940e+05 0.000 16200.00 0 0 0 -C3H8 + CH3O <=> NC3H7 + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -C3H8 + CH3O <=> IC3H7 + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -CH3O2 + C3H8 <=> CH3O2H + NC3H7 8.100e-02 2.500 16690.00 0 0 0 -CH3O2 + C3H8 <=> CH3O2H + IC3H7 5.880e-02 2.500 14860.00 0 0 0 -C2H5O2 + C3H8 <=> C2H5O2H + NC3H7 8.100e-02 2.500 16690.00 0 0 0 -C2H5O2 + C3H8 <=> C2H5O2H + IC3H7 5.880e-02 2.500 14860.00 0 0 0 -NC3H7O2 + C3H8 <=> NC3H7O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -NC3H7O2 + C3H8 <=> NC3H7O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -IC3H7O2 + C3H8 <=> IC3H7O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -IC3H7O2 + C3H8 <=> IC3H7O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -C3H8 + CH3CO3 <=> IC3H7 + CH3CO3H 2.000e+06 0.000 17000.00 0 0 0 -C3H8 + CH3CO3 <=> NC3H7 + CH3CO3H 1.700e+07 0.000 20460.00 0 0 0 -C3H8 + O2CHO <=> NC3H7 + HO2CHO 5.520e-02 2.550 16480.00 0 0 0 -C3H8 + O2CHO <=> IC3H7 + HO2CHO 1.475e-02 2.600 13910.00 0 0 0 -H + C3H6 <=> IC3H7 2.640e+07 0.000 2160.00 0 0 0 -IC3H7 + H <=> C2H5 + CH3 2.000e+07 0.000 0.00 0 0 0 -IC3H7 + O2 <=> C3H6 + HO2 4.500e-25 0.000 5020.00 0 0 0 -IC3H7 + OH <=> C3H6 + H2O 2.410e+07 0.000 0.00 0 0 0 -IC3H7 + O <=> CH3COCH3 + H 4.818e+07 0.000 0.00 0 0 0 -IC3H7 + O <=> CH3CHO + CH3 4.818e+07 0.000 0.00 0 0 0 -NC3H7 <=> CH3 + C2H4 9.970e+40 -8.600 41430.00 0 0 0 -NC3H7 <=> H + C3H6 8.780e+39 -8.100 46580.00 0 0 0 -NC3H7 + O2 <=> C3H6 + HO2 3.000e-25 0.000 3000.00 0 0 0 -C2H5CHO + NC3H7 <=> C2H5CO + C3H8 1.700e+06 0.000 8440.00 0 0 0 -C2H5CHO + IC3H7 <=> C2H5CO + C3H8 1.700e+06 0.000 8440.00 0 0 0 -C2H5CHO + C3H5-A <=> C2H5CO + C3H6 1.700e+06 0.000 8440.00 0 0 0 -C3H6 <=> C3H5-S + H 7.710e+69 -16.090 140000.00 0 0 0 -C3H6 <=> C3H5-T + H 5.620e+71 -16.580 139300.00 0 0 0 -C3H6 + O <=> C2H5 + HCO 1.580e+01 1.760 -1216.00 0 0 0 -C3H6 + O <=> CH2CO + CH3 + H 2.500e+01 1.760 76.00 0 0 0 -C3H6 + O <=> CH3CHCO + H + H 2.500e+01 1.760 76.00 0 0 0 -C3H6 + O <=> C3H5-A + OH 5.240e+05 0.700 5884.00 0 0 0 -C3H6 + O <=> C3H5-S + OH 1.200e+05 0.700 8959.00 0 0 0 -C3H6 + O <=> C3H5-T + OH 6.030e+04 0.700 7632.00 0 0 0 -C3H6 + OH <=> C3H5-A + H2O 3.120e+00 2.000 -298.00 0 0 0 -C3H6 + OH <=> C3H5-S + H2O 2.110e+00 2.000 2778.00 0 0 0 -C3H6 + OH <=> C3H5-T + H2O 1.110e+00 2.000 1451.00 0 0 0 -C3H6 + HO2 <=> C3H5-A + H2O2 2.700e-02 2.500 12340.00 0 0 0 -C3H6 + HO2 <=> C3H5-S + H2O2 1.800e-02 2.500 27620.00 0 0 0 -C3H6 + HO2 <=> C3H5-T + H2O2 9.000e-03 2.500 23590.00 0 0 0 -C3H6 + H <=> C2H4 + CH3 3.300e+18 -3.040 15610.00 0 0 0 -C3H6 + H <=> C3H5-A + H2 1.730e-01 2.500 2490.00 0 0 0 -C3H6 + H <=> C3H5-T + H2 4.000e-01 2.500 9790.00 0 0 0 -C3H6 + H <=> C3H5-S + H2 8.040e-01 2.500 12283.00 0 0 0 -C3H6 + O2 <=> C3H5-A + HO2 4.000e+06 0.000 39900.00 0 0 0 -C3H6 + O2 <=> C3H5-S + HO2 2.000e+06 0.000 62900.00 0 0 0 -C3H6 + O2 <=> C3H5-T + HO2 1.400e+06 0.000 60700.00 0 0 0 -C3H6 + CH3 <=> C3H5-A + CH4 2.210e-06 3.500 5675.00 0 0 0 -C3H6 + CH3 <=> C3H5-S + CH4 1.348e-06 3.500 12850.00 0 0 0 -C3H6 + CH3 <=> C3H5-T + CH4 8.400e-07 3.500 11660.00 0 0 0 -C3H6 + C2H5 <=> C3H5-A + C2H6 1.000e+05 0.000 9800.00 0 0 0 -C3H6 + CH3CO3 <=> C3H5-A + CH3CO3H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + CH3O2 <=> C3H5-A + CH3O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + HO2 <=> C3H6O1-2 + OH 1.290e+06 0.000 14900.00 0 0 0 -C3H6 + C2H5O2 <=> C3H5-A + C2H5O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + NC3H7O2 <=> C3H5-A + NC3H7O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + IC3H7O2 <=> C3H5-A + IC3H7O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + OH <=> C3H6OH 9.930e+05 0.000 -960.00 0 0 0 -C3H6OH + O2 <=> HOC3H6O2 1.200e+05 0.000 -1100.00 0 0 0 -HOC3H6O2 <=> CH3CHO + CH2O + OH 1.250e+10 0.000 18900.00 0 0 0 -C3H5-A + H <=> C3H4-A + H2 1.800e+07 0.000 0.00 0 0 0 -C3H5-A + O <=> C2H3CHO + H 6.000e+07 0.000 0.00 0 0 0 -C3H5-A + OH <=> C2H3CHO + H + H 1.600e+14 -1.560 26330.00 0 0 0 -C3H5-A + OH <=> C3H4-A + H2O 6.000e+06 0.000 0.00 0 0 0 -C3H5-A + O2 <=> C3H4-A + HO2 2.180e+15 -2.850 30755.00 0 0 0 -C3H5-A + O2 <=> CH3CO + CH2O 7.140e+09 -1.210 21046.00 0 0 0 -C3H5-A + O2 <=> C2H3CHO + OH 2.470e+07 -0.450 23017.00 0 0 0 -C3H5-A + HCO <=> C3H6 + CO 6.000e+07 0.000 0.00 0 0 0 -C3H5-A + CH3 <=> C3H4-A + CH4 3.000e+06 -0.320 -131.00 0 0 0 -C3H5-A <=> C3H5-T 4.860e+53 -12.810 75883.00 0 0 0 -C3H5-A <=> C3H5-S 9.700e+48 -11.730 73700.00 0 0 0 -C2H2 + CH3 <=> C3H5-A 1.040e+45 -11.890 36476.00 0 0 0 -C3H5-A + CH3O2 <=> C3H5O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -C3H5-A + C2H5 <=> C2H6 + C3H4-A 4.000e+05 0.000 0.00 0 0 0 -C3H5-A + C2H5 <=> C2H4 + C3H6 4.000e+05 0.000 0.00 0 0 0 -C3H5-A + C2H3 <=> C2H4 + C3H4-A 1.000e+06 0.000 0.00 0 0 0 -C3H5-A + C3H5-A <=> C3H4-A + C3H6 8.430e+04 0.000 -262.00 0 0 0 -C3H5-A + HO2 <=> C3H5O + OH 7.000e+06 0.000 -1000.00 0 0 0 -C2H2 + CH3 <=> C3H5-S 2.400e+32 -8.210 17100.00 0 0 0 -C3H5-S + H <=> C3H4-P + H2 3.340e+06 0.000 0.00 0 0 0 -C3H5-S + O <=> C2H4 + HCO 6.000e+07 0.000 0.00 0 0 0 -C3H5-S + OH <=> C2H4 + HCO + H 5.000e+06 0.000 0.00 0 0 0 -C3H5-S + O2 <=> CH3CHO + HCO 1.000e+05 0.000 0.00 0 0 0 -C3H5-S + HO2 <=> C2H4 + HCO + OH 2.000e+07 0.000 0.00 0 0 0 -C3H5-S + HCO <=> C3H6 + CO 9.000e+07 0.000 0.00 0 0 0 -C3H5-S + CH3 <=> C3H4-P + CH4 1.000e+05 0.000 0.00 0 0 0 -C2H2 + CH3 <=> C3H5-T 7.310e+19 -5.060 21150.00 0 0 0 -C3H5-T <=> C3H5-S 5.100e+52 -13.370 57200.00 0 0 0 -C3H5-T + H <=> C3H4-P + H2 3.340e+06 0.000 0.00 0 0 0 -C3H5-T + O <=> CH3 + CH2CO 6.000e+07 0.000 0.00 0 0 0 -C3H5-T + OH <=> CH3 + CH2CO + H 5.000e+06 0.000 0.00 0 0 0 -C3H5-T + O2 <=> CH3CO + CH2O 1.000e+05 0.000 0.00 0 0 0 -C3H5-T + HO2 <=> CH3 + CH2CO + OH 2.000e+07 0.000 0.00 0 0 0 -C3H5-T + HCO <=> C3H6 + CO 9.000e+07 0.000 0.00 0 0 0 -C3H5-T + CH3 <=> C3H4-P + CH4 1.000e+05 0.000 0.00 0 0 0 -C2H2 + CH3 <=> C3H4-A + H 9.200e+04 0.540 23950.00 0 0 0 -C3H4-A + H <=> C3H3 + H2 1.300e+00 2.000 5500.00 0 0 0 -C3H4-A + H <=> C3H5-S 2.600e+25 -6.230 18700.00 0 0 0 -C3H4-A + H <=> C3H5-T 6.980e+38 -9.700 14032.00 0 0 0 -C3H4-A + H <=> C3H5-A 7.340e+48 -12.090 26187.00 0 0 0 -C3H4-A + O <=> C2H4 + CO 2.000e+01 1.800 1000.00 0 0 0 -C3H4-A + OH <=> C3H3 + H2O 5.300e+00 2.000 2000.00 0 0 0 -C3H4-A + CH3 <=> C3H3 + CH4 1.300e+06 0.000 7700.00 0 0 0 -C3H4-A + C2H <=> C2H2 + C3H3 1.000e+07 0.000 0.00 0 0 0 -C3H4-A + C3H4-A <=> C3H5-A + C3H3 5.000e+08 0.000 64746.70 0 0 0 -C3H4-A + C3H5-A <=> C3H3 + C3H6 2.000e+05 0.000 7700.00 0 0 0 -C3H4-P <=> CC3H4 3.920e+40 -8.690 68706.00 0 0 0 -C3H4-P <=> C3H4-A 3.120e+58 -13.070 92680.00 0 0 0 -C3H4-P + H <=> C3H4-A + H 1.930e+12 -1.010 11523.00 0 0 0 -C3H4-P + H <=> C3H5-T 9.620e+41 -10.550 15910.00 0 0 0 -C3H4-P + H <=> C3H5-S 1.000e+28 -6.880 8900.00 0 0 0 -C3H4-P + H <=> C3H5-A 9.020e+53 -13.890 33953.00 0 0 0 -C3H4-P + H <=> C3H3 + H2 1.300e+00 2.000 5500.00 0 0 0 -C3H4-P + C3H3 <=> C3H4-A + C3H3 6.140e+00 1.740 10450.00 0 0 0 -C3H4-P + O <=> HCCO + CH3 7.300e+06 0.000 2250.00 0 0 0 -C3H4-P + O <=> C2H4 + CO 1.000e+07 0.000 2250.00 0 0 0 -C3H4-P + OH <=> C3H3 + H2O 1.000e+00 2.000 100.00 0 0 0 -C3H4-P + C2H <=> C2H2 + C3H3 1.000e+07 0.000 0.00 0 0 0 -C3H4-P + CH3 <=> C3H3 + CH4 1.800e+06 0.000 7700.00 0 0 0 -C2H2 + CH3 <=> C3H4-P + H 2.510e+05 0.560 15453.00 0 0 0 -C3H4-P + C2H3 <=> C3H3 + C2H4 1.000e+06 0.000 7700.00 0 0 0 -C3H4-P + C3H5-A <=> C3H3 + C3H6 1.000e+06 0.000 7700.00 0 0 0 -CC3H4 <=> C3H4-A 4.330e+41 -8.930 50475.00 0 0 0 -C3H3 + H <=> C3H4-P 1.500e+07 0.000 0.00 0 0 0 -C3H3 + H <=> C3H4-A 2.500e+06 0.000 0.00 0 0 0 -C3H3 + H <=> C3H2 + H2 5.000e+07 0.000 1000.00 0 0 0 -C3H3 + O <=> CH2O + C2H 2.000e+07 0.000 0.00 0 0 0 -C3H3 + OH <=> C3H2 + H2O 2.000e+07 0.000 0.00 0 0 0 -C3H3 + O2 <=> CH2CO + HCO 3.000e+04 0.000 2868.00 0 0 0 -C3H3 + HO2 <=> OH + CO + C2H3 8.000e+05 0.000 0.00 0 0 0 -C3H3 + HO2 <=> C3H4-A + O2 3.000e+05 0.000 0.00 0 0 0 -C3H3 + HO2 <=> C3H4-P + O2 2.500e+06 0.000 0.00 0 0 0 -C3H3 + HCO <=> C3H4-A + CO 2.500e+07 0.000 0.00 0 0 0 -C3H3 + HCO <=> C3H4-P + CO 2.500e+07 0.000 0.00 0 0 0 -C3H3 + HCCO <=> C4H4 + CO 2.500e+07 0.000 0.00 0 0 0 -C3H3 + CH <=> C4H3-I + H 5.000e+07 0.000 0.00 0 0 0 -C3H3 + CH2 <=> C4H4 + H 5.000e+07 0.000 0.00 0 0 0 -C2H5 + C2H <=> C3H3 + CH3 1.810e+07 0.000 0.00 0 0 0 -C3H2 + H <=> C3H3 1.000e+07 0.000 0.00 0 0 0 -C3H2 + O <=> C2H2 + CO 6.800e+07 0.000 0.00 0 0 0 -C3H2 + OH <=> HCO + C2H2 6.800e+07 0.000 0.00 0 0 0 -C3H2 + O2 <=> HCCO + H + CO 2.000e+06 0.000 1000.00 0 0 0 -C3H2 + CH <=> C4H2 + H 5.000e+07 0.000 0.00 0 0 0 -C3H2 + CH2 <=> C4H3-N + H 5.000e+07 0.000 0.00 0 0 0 -C3H2 + CH3 <=> C4H4 + H 5.000e+06 0.000 0.00 0 0 0 -C3H2 + HCCO <=> C4H3-N + CO 1.000e+07 0.000 0.00 0 0 0 -C3H2 + O2 <=> HCO + HCCO 5.000e+07 0.000 0.00 0 0 0 -CH3CHCO + OH <=> C2H5 + CO2 1.730e+06 0.000 -1010.00 0 0 0 -CH3CHCO + OH <=> SC2H4OH + CO 2.000e+06 0.000 -1010.00 0 0 0 -CH3CHCO + H <=> C2H5 + CO 4.400e+06 0.000 1459.00 0 0 0 -CH3CHCO + O <=> CH3CHO + CO 3.200e+06 0.000 -437.00 0 0 0 -NC3H7 + HO2 <=> NC3H7O + OH 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7 + HO2 <=> IC3H7O + OH 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + NC3H7 <=> CH3O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + IC3H7 <=> CH3O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7 + O2 <=> NC3H7O2 4.520e+06 0.000 0.00 0 0 0 -IC3H7 + O2 <=> IC3H7O2 7.540e+06 0.000 0.00 0 0 0 -NC3H7O2 + CH2O <=> NC3H7O2H + HCO 5.600e+06 0.000 13600.00 0 0 0 -NC3H7O2 + CH3CHO <=> NC3H7O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -IC3H7O2 + CH2O <=> IC3H7O2H + HCO 5.600e+06 0.000 13600.00 0 0 0 -IC3H7O2 + CH3CHO <=> IC3H7O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -NC3H7O2 + HO2 <=> NC3H7O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -IC3H7O2 + HO2 <=> IC3H7O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -C2H4 + NC3H7O2 <=> C2H3 + NC3H7O2H 1.130e+07 0.000 30430.00 0 0 0 -C2H4 + IC3H7O2 <=> C2H3 + IC3H7O2H 1.130e+07 0.000 30430.00 0 0 0 -CH3OH + NC3H7O2 <=> CH2OH + NC3H7O2H 6.300e+06 0.000 19360.00 0 0 0 -CH3OH + IC3H7O2 <=> CH2OH + IC3H7O2H 6.300e+06 0.000 19360.00 0 0 0 -C2H3CHO + NC3H7O2 <=> C2H3CO + NC3H7O2H 2.800e+06 0.000 13600.00 0 0 0 -C2H3CHO + IC3H7O2 <=> C2H3CO + IC3H7O2H 2.800e+06 0.000 13600.00 0 0 0 -CH4 + NC3H7O2 <=> CH3 + NC3H7O2H 1.120e+07 0.000 24640.00 0 0 0 -CH4 + IC3H7O2 <=> CH3 + IC3H7O2H 1.120e+07 0.000 24640.00 0 0 0 -NC3H7O2 + CH3O2 <=> NC3H7O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + CH3O2 <=> IC3H7O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -H2 + NC3H7O2 <=> H + NC3H7O2H 3.010e+07 0.000 26030.00 0 0 0 -H2 + IC3H7O2 <=> H + IC3H7O2H 3.010e+07 0.000 26030.00 0 0 0 -IC3H7O2 + C2H6 <=> IC3H7O2H + C2H5 1.700e+07 0.000 20460.00 0 0 0 -NC3H7O2 + C2H6 <=> NC3H7O2H + C2H5 1.700e+07 0.000 20460.00 0 0 0 -IC3H7O2 + C2H5CHO <=> IC3H7O2H + C2H5CO 2.000e+05 0.000 9500.00 0 0 0 -NC3H7O2 + C2H5CHO <=> NC3H7O2H + C2H5CO 2.000e+05 0.000 9500.00 0 0 0 -IC3H7O2 + CH3CO3 <=> IC3H7O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -NC3H7O2 + CH3CO3 <=> NC3H7O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + C2H5O2 <=> IC3H7O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -NC3H7O2 + C2H5O2 <=> NC3H7O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + IC3H7O2 <=> O2 + IC3H7O + IC3H7O 1.400e+10 -1.610 1860.00 0 0 0 -NC3H7O2 + NC3H7O2 <=> O2 + NC3H7O + NC3H7O 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + NC3H7O2 <=> IC3H7O + NC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + CH3 <=> IC3H7O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + C2H5 <=> IC3H7O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + IC3H7 <=> IC3H7O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + NC3H7 <=> IC3H7O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + C3H5-A <=> IC3H7O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + CH3 <=> NC3H7O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + C2H5 <=> NC3H7O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + IC3H7 <=> NC3H7O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + NC3H7 <=> NC3H7O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + C3H5-A <=> NC3H7O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2H <=> NC3H7O + OH 1.500e+16 0.000 42500.00 0 0 0 -IC3H7O2H <=> IC3H7O + OH 9.450e+15 0.000 42600.00 0 0 0 -C2H5 + CH2O <=> NC3H7O 1.000e+05 0.000 3496.00 0 0 0 -C2H5CHO + H <=> NC3H7O 4.000e+06 0.000 6260.00 0 0 0 -CH3 + CH3CHO <=> IC3H7O 1.000e+05 0.000 9256.00 0 0 0 -CH3COCH3 + H <=> IC3H7O 2.000e+06 0.000 7270.00 0 0 0 -IC3H7O + O2 <=> CH3COCH3 + HO2 9.090e+03 0.000 390.00 0 0 0 -NC3H7O2 <=> C3H6OOH1-2 6.000e+11 0.000 26850.00 0 0 0 -NC3H7O2 <=> C3H6OOH1-3 1.125e+11 0.000 24400.00 0 0 0 -IC3H7O2 <=> C3H6OOH2-1 1.800e+12 0.000 29400.00 0 0 0 -IC3H7O2 <=> CH3COCH3 + OH 1.230e+35 -6.960 48880.00 0 0 0 -C3H6OOH1-2 <=> C3H6O1-2 + OH 6.000e+11 0.000 22000.00 0 0 0 -C3H6OOH1-3 <=> C3H6O1-3 + OH 7.500e+10 0.000 15250.00 0 0 0 -C3H6OOH2-1 <=> C3H6O1-2 + OH 6.000e+11 0.000 22000.00 0 0 0 -C3H6 + HO2 <=> C3H6OOH1-2 1.000e+05 0.000 11000.00 0 0 0 -C3H6 + HO2 <=> C3H6OOH2-1 1.000e+05 0.000 11750.00 0 0 0 -C3H6OOH1-3 <=> OH + CH2O + C2H4 3.035e+15 -0.790 27400.00 0 0 0 -C3H6OOH2-1 <=> C2H3OOH + CH3 6.540e+27 -5.140 38320.00 0 0 0 -C3H6OOH1-2 <=> C2H4 + CH2O + OH 1.310e+33 -7.010 48120.00 0 0 0 -C3H6OOH1-2 + O2 <=> C3H6OOH1-2O2 5.000e+06 0.000 0.00 0 0 0 -C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2 4.520e+06 0.000 0.00 0 0 0 -C3H6OOH2-1 + O2 <=> C3H6OOH2-1O2 4.520e+06 0.000 0.00 0 0 0 -C3H6OOH1-2O2 <=> C3KET12 + OH 6.000e+11 0.000 26400.00 0 0 0 -C3H6OOH1-3O2 <=> C3KET13 + OH 7.500e+10 0.000 21400.00 0 0 0 -C3H6OOH2-1O2 <=> C3KET21 + OH 3.000e+11 0.000 23850.00 0 0 0 -C3H6OOH2-1O2 <=> C3H51-2,3OOH 1.125e+11 0.000 24400.00 0 0 0 -C3H6OOH1-2O2 <=> C3H51-2,3OOH 9.000e+11 0.000 29400.00 0 0 0 -C3H51-2,3OOH <=> AC3H5OOH + HO2 2.560e+13 -0.490 17770.00 0 0 0 -C3H6OOH1-3O2 <=> C3H52-1,3OOH 6.000e+11 0.000 26850.00 0 0 0 -C3H52-1,3OOH <=> AC3H5OOH + HO2 1.150e+14 -0.630 17250.00 0 0 0 -C3KET12 <=> CH3CHO + HCO + OH 9.450e+15 0.000 43000.00 0 0 0 -C3KET13 <=> CH2O + CH2CHO + OH 1.000e+16 0.000 43000.00 0 0 0 -C3KET21 <=> CH2O + CH3CO + OH 1.000e+16 0.000 43000.00 0 0 0 -C3H5O + OH <=> AC3H5OOH 2.000e+07 0.000 0.00 0 0 0 -C3H5O <=> C2H3CHO + H 1.000e+14 0.000 29100.00 0 0 0 -C2H3 + CH2O <=> C3H5O 1.500e+05 0.000 10600.00 0 0 0 -C3H5O + O2 <=> C2H3CHO + HO2 1.000e+06 0.000 6000.00 0 0 0 -C2H3OOH <=> CH2CHO + OH 8.400e+14 0.000 43000.00 0 0 0 -C3H6O1-2 <=> C2H4 + CH2O 6.000e+14 0.000 60000.00 0 0 0 -C3H6O1-2 + OH <=> CH2O + C2H3 + H2O 5.000e+06 0.000 0.00 0 0 0 -C3H6O1-2 + H <=> CH2O + C2H3 + H2 2.630e+01 2.000 5000.00 0 0 0 -C3H6O1-2 + O <=> CH2O + C2H3 + OH 8.430e+07 0.000 5200.00 0 0 0 -C3H6O1-2 + HO2 <=> CH2O + C2H3 + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C3H6O1-2 + CH3O2 <=> CH2O + C2H3 + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C3H6O1-2 + CH3 <=> CH2O + C2H3 + CH4 2.000e+05 0.000 10000.00 0 0 0 -C3H6O1-3 <=> C2H4 + CH2O 6.000e+14 0.000 60000.00 0 0 0 -C3H6O1-3 + OH <=> CH2O + C2H3 + H2O 5.000e+06 0.000 0.00 0 0 0 -C3H6O1-3 + O <=> CH2O + C2H3 + OH 8.430e+07 0.000 5200.00 0 0 0 -C3H6O1-3 + H <=> CH2O + C2H3 + H2 2.630e+01 2.000 5000.00 0 0 0 -C3H6O1-3 + CH3O2 <=> CH2O + C2H3 + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C3H6O1-3 + HO2 <=> CH2O + C2H3 + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C3H6O1-3 + CH3 <=> CH2O + C2H3 + CH4 2.000e+05 0.000 10000.00 0 0 0 -IC3H7O2 <=> C3H6 + HO2 1.015e+43 -9.410 41490.00 0 0 0 -NC3H7O2 <=> C3H6 + HO2 5.044e+38 -8.110 40490.00 0 0 0 -CH2CCH2OH + H2O2 <=> C3H5OH + HO2 3.010e+03 0.000 2583.00 0 0 0 -C3H5OH + OH <=> CH2CCH2OH + H2O 5.060e+06 0.000 5960.00 0 0 0 -C3H5OH + H <=> CH2CCH2OH + H2 3.900e-01 2.500 5821.00 0 0 0 -C3H5OH + O2 <=> CH2CCH2OH + HO2 4.000e+07 0.000 60690.00 0 0 0 -C3H5OH + CH3 <=> CH2CCH2OH + CH4 2.400e+05 0.000 8030.00 0 0 0 -CH2CCH2OH + H <=> C3H5OH 1.000e+08 0.000 0.00 0 0 0 -CH2CCH2OH + O2 <=> CH2OH + CO + CH2O 4.335e+06 0.000 0.00 0 0 0 -CH2CCH2OH <=> C2H2 + CH2OH 2.163e+40 -8.310 45110.00 0 0 0 -C3H4-A + OH <=> CH2CCH2OH 8.500e+06 0.000 2000.00 0 0 0 -H + CH2OCHO <=> CH3OCHO 1.000e+08 0.000 0.00 0 0 0 -H + CH3OCO <=> CH3OCHO 1.000e+08 0.000 0.00 0 0 0 -CH3OCHO + H <=> CH2OCHO + H2 6.654e-01 2.537 6494.20 0 0 0 -CH3OCHO + OH <=> CH2OCHO + H2O 8.858e+06 0.054 3340.50 0 0 0 -CH3OCHO + CH3 <=> CH2OCHO + CH4 2.910e-07 3.700 6823.80 0 0 0 -CH3OCHO + HO2 <=> CH2OCHO + H2O2 5.659e-02 2.440 16594.30 0 0 0 -CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H 5.659e-02 2.440 16594.30 0 0 0 -CH3OCHO + CH3O <=> CH2OCHO + CH3OH 4.590e+03 0.450 4823.60 0 0 0 -CH3OCHO + O <=> CH2OCHO + OH 8.843e-01 2.440 4593.20 0 0 0 -CH3OCHO + O2 <=> CH2OCHO + HO2 1.533e+07 0.080 51749.80 0 0 0 -CH3OCHO + HCO <=> CH2OCHO + CH2O 1.025e-01 2.500 18430.00 0 0 0 -CH3OCHO + C2H5 <=> CH2OCHO + C2H6 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + C2H3 <=> CH2OCHO + C2H4 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + OCHO <=> CH2OCHO + HCOOH 5.659e-02 2.440 16594.30 0 0 0 -CH3OCHO + H <=> CH3OCO + H2 2.577e-01 2.520 5736.80 0 0 0 -CH3OCHO + OH <=> CH3OCO + H2O 1.220e+10 -0.981 4946.10 0 0 0 -CH3OCHO + CH3 <=> CH3OCO + CH4 9.212e-08 3.690 6052.60 0 0 0 -CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H 1.566e-01 2.180 16544.40 0 0 0 -CH3OCHO + HO2 <=> CH3OCO + H2O2 1.566e-01 2.180 16544.40 0 0 0 -CH3OCHO + CH3O <=> CH3OCO + CH3OH 5.270e+03 0.830 2912.40 0 0 0 -CH3OCHO + O <=> CH3OCO + OH 2.451e-01 2.470 4047.80 0 0 0 -CH3OCHO + O2 <=> CH3OCO + HO2 3.847e+06 0.113 50759.60 0 0 0 -CH3OCHO + HCO <=> CH3OCO + CH2O 5.400e+00 1.900 17010.00 0 0 0 -CH3OCHO + C2H5 <=> CH3OCO + C2H6 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + C2H3 <=> CH3OCO + C2H4 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + OCHO <=> CH3OCO + HCOOH 1.566e-01 2.180 16544.40 0 0 0 -CH3OCO + CH3OCHO <=> CH3OCHO + CH2OCHO 1.000e+05 0.000 10400.00 0 0 0 -CH3 + CO2 <=> CH3OCO 4.760e+01 1.540 34700.00 0 0 0 -CH3O + CO <=> CH3OCO 1.550e+00 2.020 5730.00 0 0 0 -CH2OCHO <=> CH3OCO 2.620e+11 -0.030 38178.00 0 0 0 -CH2O + HCO <=> CH2OCHO 3.890e+05 0.000 22000.00 0 0 0 -OCH2OCHO <=> HOCH2OCO 1.000e+11 0.000 14000.00 0 0 0 -HOCH2OCO <=> HOCH2O + CO 2.238e+19 -2.020 19690.00 0 0 0 -HOCH2OCO <=> CH2OH + CO2 2.413e+17 -1.570 22120.00 0 0 0 -CH2O + OCHO <=> OCH2OCHO 3.890e+05 0.000 2500.00 0 0 0 -CH3OCO + HCO <=> CH3OCHO + CO 1.000e+08 0.000 0.00 0 0 0 -CH2OCHO + HCO <=> CH3OCHO + CO 1.000e+08 0.000 0.00 0 0 0 -CH2OCHO + HO2 <=> HOOCH2OCHO 7.000e+06 0.000 -1000.00 0 0 0 -OCH2OCHO + OH <=> HOOCH2OCHO 1.550e+00 2.410 -4132.00 0 0 0 -CH3OCO + CH3O <=> OCH2OCHO + CH3 7.000e+06 0.000 -1000.00 0 0 0 -CH2OCHO + O2 <=> OOCH2OCHO 4.500e+06 0.000 0.00 0 0 0 -OCH2O2H + CO <=> HOOCH2OC*O 1.080e+01 1.633 5588.00 0 0 0 -OCHO + CO <=> CHOOCO 1.500e+05 0.000 3000.00 0 0 0 -HCO + CO2 <=> CHOOCO 1.500e+05 0.000 36730.00 0 0 0 -H + CO2 <=> OCHO 7.500e+07 0.000 29000.00 0 0 0 -CH2OH <=> CH2O + H 1.000e+14 0.000 25100.00 0 0 0 -CH3O <=> CH2O + H 8.300e+17 -1.200 15500.00 0 0 0 -HCOOH <=> CO + H2O 2.300e+13 0.000 50000.00 0 0 0 -HCOOH <=> CO2 + H2 1.500e+16 0.000 57000.00 0 0 0 -CH3CO2 <=> CH3 + CO2 4.400e+15 0.000 10500.00 0 0 0 -HCCO <=> CH + CO 6.500e+15 0.000 58820.00 0 0 0 -SC2H4OH <=> CH3CHO + H 1.000e+14 0.000 25000.00 0 0 0 +Reactions: + + + +// Dryer +// +// **************************************************************************** +// H2/O2 MECHANISM OF LI ET AL. IJCK 36:565 (2004) * +// ***************************************************************************** +// + +H+O2 = O+OH 3.547E+15 -0.406 1.6599E+04 0.0 0.0 0.0 +O+H2 = H+OH 0.508E+05 2.67 0.629E+04 0.0 0.0 0.0 +H2+OH = H2O+H 0.216E+09 1.51 0.343E+04 0.0 0.0 0.0 +O+H2O = OH+OH 2.970E+06 2.02 1.340E+04 0.0 0.0 0.0 +//H2+AR = H+H+AR 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 +//H2+HE = H+H+HE 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 + +HO2+H = H2+O2 1.66E+13 0.00 0.823E+03 0.0 0.0 0.0 +HO2+H = OH+OH 7.079E+13 0.00 2.950E+02 0.0 0.0 0.0 +HO2+O = O2+OH 3.250E+13 0.00 0.000E+00 0.0 0.0 0.0 +HO2+OH = H2O+O2 2.890E+13 0.00 -4.970E+02 0.0 0.0 0.0 +HO2+HO2 = H2O2+O2 4.200E+14 0.00 1.1982E+04 0.0 0.0 0.0 + DUPLICATE +HO2+HO2 = H2O2+O2 1.300E+11 0.00 -1.6293E+03 0.0 0.0 0.0 + DUPLICATE +H2O2+H = H2O+OH 2.410E+13 0.00 3.970E+03 0.0 0.0 0.0 +H2O2+H = HO2+H2 4.820E+13 0.00 7.950E+03 0.0 0.0 0.0 +H2O2+O = OH+HO2 9.550E+06 2.00 3.970E+03 0.0 0.0 0.0 +H2O2+OH = HO2+H2O 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + DUPLICATE +H2O2+OH = HO2+H2O 5.800E+14 0.00 9.557E+03 0.0 0.0 0.0 + DUPLICATE + + +// +// ***************************************************************************** +// //!**************************** CO/HCO REACTIONS ************************* * +// ***************************************************************************** +// + + +CO+O2 = CO2+O 2.530E+12 0.00 4.770E+04 0.0 0.0 0.0 +CO+HO2 = CO2+OH 3.010E+13 0.00 2.300E+04 0.0 0.0 0.0 +CO+OH = CO2+H 2.229E+05 1.89 -1.1587E+03 0.0 0.0 0.0 +HCO+O2 = CO+HO2 7.580E+12 0.00 4.100E+02 0.0 0.0 0.0 +HCO+H = CO+H2 7.230E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+O = CO+OH 3.020E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+OH = CO+H2O 3.020E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+O = CO2+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+HO2 = CO2+OH+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+CH3 = CO+CH4 2.650E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+HCO = H2+CO+CO 3.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +HCO+HCO = CH2O+CO 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+O2 = O2CHO 1.2E+11 0.00 -1100.0 0.0 0.0 0.0 +CH2O+O2CHO = HCO+HO2CHO 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 +HO2CHO = OCHO+OH 5.010E+14 0.00 4.015E+04 0.0 0.0 0.0 +//H+CO2+M = OCHO+M 7.500E+13 0.00 2.900E+04 0.0 0.0 0.0 + +// +// ***************************************************************************** +// !**************************** CH2O REACTIONS ************************* * +// ***************************************************************************** +// + +CH2O + H = HCO + H2 5.740E+07 1.90 2.7486E+03 0.0 0.0 0.0 +CH2O + O = HCO + OH 1.810E+13 0.00 3.080E+03 0.0 0.0 0.0 +CH2O + OH = HCO + H2O 3.430E+09 1.18 -4.470E+02 0.0 0.0 0.0 +CH2O + O2 = HCO + HO2 1.230E+06 3.00 5.200E+04 0.0 0.0 0.0 +CH2O + HO2 = HCO + H2O2 4.110E+04 2.50 1.021E+04 0.0 0.0 0.0 +CH2O+CH3 = HCO+CH4 3.636E-06 5.42 9.980E+02 0.0 0.0 0.0 +CH2O+HO2 = OCH2O2H 1.500E+11 0.00 1.190E+04 0.0 0.0 0.0 +OCH2O2H = HOCH2O2 3.000E+11 0.00 8.600E+03 0.0 0.0 0.0 +HOCH2O2+HO2 = HOCH2O2H+O2 3.500E+10 0.00 -3.275E+03 0.0 0.0 0.0 +HOCH2O+OH = HOCH2O2H 1.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// !**************************** CH3 REACTIONS ************************* * +// ***************************************************************************** +// + +CH3+O = CH2O+H 8.430E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3+O2 = CH3O+O 1.990E+18 -1.57 2.923E+04 0.0 0.0 0.0 +CH3+O2 = CH2O+OH 3.510E-01 3.524 7.380E+03 0.0 0.0 0.0 +CH3+HO2 = CH3O+OH 2.410E+10 0.76 -2.325E+03 0.0 0.0 0.0 +CH4+H = CH3+H2 5.470E+07 1.97 1.121E+04 0.0 0.0 0.0 +CH4+O = CH3+OH 3.150E+12 0.50 1.029E+04 0.0 0.0 0.0 +CH4+OH = CH3+H2O 5.720E+06 1.96 2.639E+03 0.0 0.0 0.0 +CH3+HO2 = CH4+O2 3.160E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH4+HO2 = CH3+H2O2 1.810E+11 0.00 1.858E+04 0.0 0.0 0.0 +CH3+CH3OH = CH4+CH3O 1.440E+01 3.10 6.935E+03 0.0 0.0 0.0 + +// +// ***************************************************************************** +// !**************************** CH3O REACTIONS ************************* * +// ***************************************************************************** +// + +CH3O+CH3 = CH2O+CH4 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+H = CH2O+H2 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O2+CH2O = CH3O2H+HCO 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 +CH4+CH3O2 = CH3+CH3O2H 1.810E+11 0.00 1.848E+04 0.0 0.0 0.0 +CH3OH+CH3O2 = CH2OH+CH3O2H 1.810E+12 0.00 1.371E+04 0.0 0.0 0.0 +CH3O2+CH3 = CH3O+CH3O 5.080E+12 0.00 -1.411E+03 0.0 0.0 0.0 +CH3O2+HO2 = CH3O2H+O2 2.470E+11 0.00 -1.570E+03 0.0 0.0 0.0 +CH3O2+CH3O2 = CH2O+CH3OH+O2 3.110E+14 -1.61 -1.051E+03 0.0 0.0 0.0 +CH3O2+CH3O2 = O2+CH3O+CH3O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 +CH3O2+H = CH3O+OH 9.600E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O2+O = CH3O+O2 3.600E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O2+OH = CH3OH+O2 6.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O2H = CH3O+OH 6.310E+14 0.00 4.230E+04 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// !**************************** CH2OH REACTIONS ************************* * +// ***************************************************************************** +// + +//CH2OH+M = CH2O+H+M 1.000E+14 0.00 2.510E+04 0.0 0.0 0.0 +CH2OH+H = CH2O+H2 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+H = CH3+OH 9.635E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+O = CH2O+OH 4.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+OH = CH2O+H2O 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+O2 = CH2O+HO2 2.410E+14 0.00 5.017E+03 0.0 0.0 0.0 + DUPLICATE +CH2OH+O2 = CH2O+HO2 1.510E+15 -1.00 0.000E+00 0.0 0.0 0.0 + DUPLICATE +CH2OH+HO2 = CH2O+H2O2 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+HCO = CH3OH+CO 1.000E+13 0.00 0.000E+0 0.0 0.0 0.0 +CH2OH+HCO = CH2O+CH2O 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+CH2OH = CH3OH+CH2O 3.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+CH3O = CH3OH+CH2O 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2OH+HO2 = HOCH2O+OH 1.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// +// ***************************************************************************** +// !**************************** CH3O REACTIONS ************************* * +// ***************************************************************************** +// + +//CH3O+M = CH2O+H+M 8.300E+17 -1.20 1.550E+04 0.0 0.0 0.0 +CH3O+H = CH3+OH 3.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+O = CH2O+OH 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+OH = CH2O+H2O 1.800E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+O2 = CH2O+HO2 9.033E+13 0.00 1.198E+04 0.0 0.0 0.0 + DUPLICATE +CH3O+O2 = CH2O+HO2 2.200E+10 0.00 1.748E+03 0.0 0.0 0.0 + DUPLICATE +CH3O+HO2 = CH2O+H2O2 3.000E+11 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+CO = CH3+CO2 1.600E+13 0.00 1.180E+04 0.0 0.0 0.0 +CH3O+HCO = CH3OH+CO 9.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3O+CH3O = CH3OH+CH2O 6.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// !**************************** CH3OH REACTIONS ************************* * +// ***************************************************************************** +// + + +CH3OH+H = CH2OH+H2 3.200E+13 0.00 6.095E+03 0.0 0.0 0.0 +CH3OH+H = CH3O+H2 8.000E+12 0.00 6.095E+03 0.0 0.0 0.0 +CH3OH+O = CH2OH+OH 3.880E+05 2.50 3.080E+03 0.0 0.0 0.0 +CH3OH+OH = CH3O+H2O 1.000E+06 2.10 4.967E+02 0.0 0.0 0.0 +CH3OH+OH = CH2OH+H2O 7.100E+06 1.80 -5.960E+02 0.0 0.0 0.0 +CH3OH+O2 = CH2OH+HO2 2.050E+13 0.00 4.490E+04 0.0 0.0 0.0 +CH3OH+HCO = CH2OH+CH2O 9.635E+03 2.90 1.311E+04 0.0 0.0 0.0 +CH3OH+HO2 = CH2OH+H2O2 3.980E+13 0.00 1.940E+04 0.0 0.0 0.0 +CH3OH+CH3 = CH2OH+CH4 3.190E+01 3.17 7.172E+03 0.0 0.0 0.0 +CH3O+CH3OH = CH3OH+CH2OH 3.000E+11 0.00 4.060E+03 0.0 0.0 0.0 + + +CH3+CH3 = H+C2H5 4.990E+12 0.10 1.060E+04 0.0 0.0 0.0 +CH4+CH2 = CH3+CH3 2.460E+06 2.00 8.270E+03 0.0 0.0 0.0 +CH4+CH2(S) = CH3+CH3 1.600E+13 0.00 -5.700E+02 0.0 0.0 0.0 +CH3+OH = CH2+H2O 5.600E+07 1.60 5.420E+03 0.0 0.0 0.0 +CH3+OH = CH2(S)+H2O 2.501E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3+CH2 = C2H4+H 4.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3+CH2(S) = C2H4+H 1.200E+13 0.00 -5.700E+02 0.0 0.0 0.0 +CH3O+H = CH2(S)+H2O 1.600E+13 0.00 0.000E+00 0.0 0.0 0.0 + + + +// +// ***************************************************************************** +// !**************************** CH/CH2/CH2(S) REACTIONS ****************** * +// ***************************************************************************** +// + +CH2+O = HCO+H 8.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+OH = CH2O+H 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+H2 = H+CH3 5.000E+05 2.00 7.230E+03 0.0 0.0 0.0 +CH2+O2 = HCO+OH 1.320E+13 0.00 1.500E+03 0.0 0.0 0.0 +CH2+HO2 = CH2O+OH 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +CH2+CH2 = C2H2+H2 3.200E+13 0.00 0.000E+00 0.0 0.0 0.0 + + +CH2(S)+H2O = CH2+H2O 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO = CH2+CO 9.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO2 = CH2+CO2 7.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +//CH2(S)+AR = CH2+AR 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 +// !CH2(S)+H = CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O = CO+H2 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O = HCO+H 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+OH = CH2O+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+H2 = CH3+H 7.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O2 = H+OH+CO 2.800E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O2 = CO+H2O 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO2 = CH2O+CO 1.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +CH2(S)+H = CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+H = CH+H2 1.000E+18 -1.56 0.000E+00 0.0 0.0 0.0 + DUP +CH2+H = CH+H2 2.700E+11 0.67 2.570E+04 0.0 0.0 0.0 + DUP +CH2+OH = CH+H2O 1.130E+07 2.00 3.000E+03 0.0 0.0 0.0 +CH+O2 = HCO+O 3.300E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH+H = C+H2 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH+O = CO+H 5.700E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH+OH = HCO+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH+H2O = H+CH2O 1.713E+13 0.00 -7.550E+02 0.0 0.0 0.0 +CH+CO2 = HCO+CO 1.700E+12 0.00 6.850E+02 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// !**************************** Formic Acid REACTIONS ****************** * +// ***************************************************************************** +// + +HOCH2O = HCOOH+H 1.000E+14 0.00 1.490E+04 0.0 0.0 0.0 +CH2O+OH = HOCH2O 4.500E+15 -1.11 0.000E+00 0.0 0.0 0.0 +//HCOOH+M = CO+H2O+M 2.300E+13 0.00 5.000E+04 0.0 0.0 0.0 +//HCOOH+M = CO2+H2+M 1.500E+16 0.00 5.700E+04 0.0 0.0 0.0 +HCOOH = HCO+OH 4.593E+18 -0.46 1.083E+05 0.0 0.0 0.0 +HCOOH+OH = H2O+CO2+H 2.620E+06 2.06 9.160E+02 0.0 0.0 0.0 +HCOOH+OH = H2O+CO+OH 1.850E+07 1.51 -9.620E+02 0.0 0.0 0.0 +HCOOH+H = H2+CO2+H 4.240E+06 2.10 4.868E+03 0.0 0.0 0.0 +HCOOH+H = H2+CO+OH 6.030E+13 -0.35 2.988E+03 0.0 0.0 0.0 +HCOOH+CH3 = CH4+CO+OH 3.900E-07 5.80 2.200E+03 0.0 0.0 0.0 +HCOOH+HO2 = H2O2+CO+OH 1.000E+12 0.00 1.192E+04 0.0 0.0 0.0 +HCOOH+O = CO+OH+OH 1.770E+18 -1.90 2.975E+03 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// !************************** C2H6 REACTIONS ****************** * +// ***************************************************************************** +// + +C2H6+H = C2H5+H2 1.150E+08 1.90 7.530E+03 0.0 0.0 0.0 +C2H6+O = C2H5+OH 3.550E+06 2.40 5.830E+03 0.0 0.0 0.0 +C2H6+OH = C2H5+H2O 1.480E+07 1.90 9.500E+02 0.0 0.0 0.0 +C2H6+O2 = C2H5+HO2 6.030E+13 0.00 5.187E+04 0.0 0.0 0.0 +C2H6+CH3 = C2H5+CH4 1.510E-07 6.00 6.047E+03 0.0 0.0 0.0 +C2H6+HO2 = C2H5+H2O2 3.460E+01 3.61 1.692E+04 0.0 0.0 0.0 +C2H6+CH3O2 = C2H5+CH3O2H 1.940E+01 3.64 1.710E+04 0.0 0.0 0.0 +C2H6+CH3O = C2H5+CH3OH 2.410E+11 0.00 7.090E+03 0.0 0.0 0.0 +C2H6+CH = C2H5+CH2 1.100E+14 0.00 -2.600E+02 0.0 0.0 0.0 +CH2(S)+C2H6 = CH3+C2H5 1.200E+14 0.00 0.000E+00 0.0 0.0 0.0 +H2+CH3O2 = H+CH3O2H 1.500E+14 0.00 2.603E+04 0.0 0.0 0.0 +H2+C2H5O2 = H+C2H5O2H 1.500E+14 0.00 2.603E+04 0.0 0.0 0.0 +C2H4+C2H4 = C2H5+C2H3 4.820E+14 0.00 7.153E+04 0.0 0.0 0.0 +CH3+C2H5 = CH4+C2H4 1.180E+04 2.45 -2.921E+03 0.0 0.0 0.0 +C2H5+H = C2H4+H2 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +C2H5+O = CH3CHO+H 1.100E+14 0.00 0.000E+00 0.0 0.0 0.0 +C2H5+HO2 = C2H5O+OH 1.100E+13 0.00 0.000E+00 0.0 0.0 0.0 + +CH3O2+C2H5 = CH3O+C2H5O 8.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +C2H5O+O2 = CH3CHO+HO2 4.280E+10 0.00 1.097E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM CURRAN ESTIMATE +//CH3+CH2O = C2H5O 3.000E+11 0.00 6.336E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 45//!1 461 (2008) +//!FROM CURRAN ESTIMATE +CH3CHO+H = C2H5O 8.000E+12 0.00 6.400E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H5+O2 = C2H5O2 2.876E+56 -13.82 1.462E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +C2H5O2+CH2O = C2H5O2H+HCO 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BASED ON CH4+CH3O2 +//!FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +CH4+C2H5O2 = CH3+C2H5O2H 1.810E+11 0.00 1.848E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//! TSANG, JPC REF. DATA, 16:471 (1987) +CH3OH+C2H5O2 = CH2OH+C2H5O2H 1.810E+12 0.00 1.371E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//! TSANG, JPC REF. DATA, 16:471 (1987) +C2H5O2+HO2 = C2H5O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM +C2H6+C2H5O2 = C2H5+C2H5O2H 8.600E+00 3.76 1.720E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM +C2H5O2H = C2H5O+OH 6.310E+14 0.00 4.230E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H5+O2 = C2H4O2H 1.814E+45 -11.50 1.460E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H5+O2 = C2H4+HO2 7.561E+14 -1.01 4.749E+03 0.0 0.0 0.0 +DUP + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H5+O2 = C2H4+HO2 4.000E-01 3.88 1.362E+04 0.0 0.0 0.0 +DUP + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H5+O2 = C2H4O1-2+OH 1.626E+11 -0.31 6.150E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H5+O2 = CH3CHO+OH 8.265E+02 2.41 5.285E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H4O2H = C2H5O2 1.203E+36 -8.13 2.702E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H5O2 = CH3CHO+OH 2.520E+41 -10.20 4.371E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H5O2 = C2H4+HO2 1.815E+38 -8.45 3.789E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H5O2 = C2H4O1-2+OH 4.000E+43 -10.46 4.558E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H4O2H = C2H4O1-2+OH 8.848E+30 -6.08 2.066E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H4O2H = C2H4+HO2 3.980E+34 -7.25 2.325E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//!J. PHYS. CHEM. A. 2003 107:4415-4427. +//!AT 10 ATM +C2H4O2H = CH3CHO+OH 1.188E+34 -9.02 2.921E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM LIFSHITZ ET AL. 1983 +C2H4O1-2 = CH3+HCO 3.630E+13 0.00 5.720E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +C2H4O1-2 = CH3CHO 7.407E+12 0.00 5.380E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BALDWIN ET AL. 1984. +C2H4O1-2+OH = C2H3O1-2+H2O 1.780E+13 0.00 3.610E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BALDWIN ET AL. 1984. +C2H4O1-2+H = C2H3O1-2+H2 8.000E+13 0.00 9.680E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM CURRAN, ANALOGY TO ETHENE +C2H4O1-2+HO2 = C2H3O1-2+H2O2 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM CURRAN, ANALOGY TO ETHENE +C2H4O1-2+CH3O2 = C2H3O1-2+CH3O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM CURRAN, ANALOGY TO ETHENE +C2H4O1-2+C2H5O2 = C2H3O1-2+C2H5O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BALDWIN, KEEN AND WALKER, +//!J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). +C2H4O1-2+CH3 = C2H3O1-2+CH4 1.070E+12 0.00 1.183E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H4O1-2+CH3O = C2H3O1-2+CH3OH 1.200E+11 0.00 6.750E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BALDWIN, KEEN AND WALKER, +//!J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). +C2H3O1-2 = CH3CO 8.500E+14 0.00 1.400E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BALDWIN, KEEN AND WALKER, +//!J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). +C2H3O1-2 = CH2CHO 1.000E+14 0.00 1.400E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM CURRAN ESTIMATE +CH3+HCO = CH3CHO 1.750E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM WHYSTOCK ET AL. 1976. +CH3CHO+H = CH3CO+H2 1.110E+13 0.00 3.110E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3CHO+O = CH3CO+OH 5.940E+12 0.00 1.868E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM TAYLOR ET AL. 1996. +CH3CHO+OH = CH3CO+H2O 2.000E+06 1.80 1.300E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +CH3CHO+O2 = CH3CO+HO2 3.010E+13 0.00 3.915E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3CHO+CH3 = CH3CO+CH4 1.760E+03 2.79 4.950E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +CH3CHO+HO2 = CH3CO+H2O2 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +CH3O2+CH3CHO = CH3O2H+CH3CO 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +//!ANALOGY TO CH3CHO+CH3O2 +CH3CHO+CH3CO3 = CH3CO+CH3CO3H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +// !WKM!REACTION AND RATE TAKEN FROM NUIG BUT NAMING SCHEME CHANGED +//!HOCHO CHANGED TO HCOOH + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM TAYLOR ET AL. 1996. +CH3CHO+OH = CH3+HCOOH 3.000E+15 -1.08 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM TAYLOR ET AL. 1996. +CH3CHO+OH = CH2CHO+H2O 1.720E+05 2.40 8.150E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3CO+H = CH2CO+H2 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3CO+O = CH2CO+OH 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3CO+CH3 = CH2CO+CH4 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3CO+O2 = CH3CO3 1.200E+11 0.00 -1.100E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3CO3+HO2 = CH3CO3H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +H2O2+CH3CO3 = HO2+CH3CO3H 2.410E+12 0.00 9.936E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH4+CH3CO3 = CH3+CH3CO3H 1.810E+11 0.00 1.848E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//!ANALOGY WITH CH3O2 + CH2O +CH2O+CH3CO3 = HCO+CH3CO3H 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM CURRAN +//!ANALOGY TO C2H6+HO2 +C2H6+CH3CO3 = C2H5+CH3CO3H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 +//!REV/ 1.450E+12 0.04 9.460E+03 / + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SAHETCHIAN ET AL. 1992 +CH3CO3H = CH3CO2+OH 5.010E+14 0.00 4.015E+04 0.0 0.0 0.0 +//!REV/ 3.618E+07 1.76 1.338E+03 / + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO + H = CH2CHO 5.000E+13 0.00 1.230E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 +CH2CHO+O2 = CH2O+CO+OH 2.000E+13 0.00 4.200E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM WARNATZ, J., UNPUBLISHED +CH2CO+H = CH3+CO 1.100E+13 0.00 3.400E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+H = HCCO+H2 2.000E+14 0.00 8.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+O = CH2+CO2 1.750E+12 0.00 1.350E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+O = HCCO+OH 1.000E+13 0.00 8.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+OH = HCCO+H2O 1.000E+13 0.00 2.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+OH = CH2OH+CO 2.000E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH2(S)+CH2CO = C2H4+CO 1.600E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +HCCO+OH = H2+CO+CO 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +H+HCCO = CH2(S)+CO 1.100E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +HCCO+O = H+CO+CO 8.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM HIDAKA ?? +HCCO+O2 = OH+CO+CO 4.200E+10 0.00 8.500E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SMITH ET AL., GRI MECH 2.11 +CH+CH2O = H+CH2CO 9.460E+13 0.00 -5.150E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SMITH ET AL., GRI MECH 2.11 +CH+HCCO = CO+C2H2 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM KNYAZEV,V.D.; BENCSURA,A.; STOLIAROV,S.I.; SLAGLE,I.R. +//!J. PHYS. CHEM. 100, 11346-1135 (1996) +C2H4+H = C2H3+H2 5.070E+07 1.93 1.295E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BAULCH ET AL. 2005 +C2H4+O = CH3+HCO 8.564E+06 1.88 1.830E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BAULCH ET AL. 2005 +C2H4+O = CH2CHO+H 4.986E+06 1.88 1.830E+02 0.0 0.0 0.0 + +//!FROM LI DME PAPER +C2H4+OH = C2H3+H2O 1.800E+06 2.00 2.500E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM TSANG +C2H4+CH3 = C2H3+CH4 6.620E+00 3.70 9.500E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+O2 = C2H3+HO2 4.000E+13 0.00 5.820E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +C2H4+CH3O = C2H3+CH3OH 1.200E+11 0.00 6.750E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 +//!ANALOGY TO C2H4+HO2 +C2H4+CH3O2 = C2H3+CH3O2H 2.230E+12 0.00 1.719E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 +//!ANALOGY TO C2H4+HO2 +C2H4+C2H5O2 = C2H3+C2H5O2H 2.230E+12 0.00 1.719E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+CH3CO3 = C2H3+CH3CO3H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+CH3O2 = C2H4O1-2+CH3O 2.820E+12 0.00 1.711E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+C2H5O2 = C2H4O1-2+C2H5O 2.820E+12 0.00 1.711E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+HO2 = C2H4O1-2+OH 2.230E+12 0.00 1.719E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980) +CH+CH4 = C2H4+H 6.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// C2H2 chemistry +//!WKM +//!FROM GRI MECH 3.0 +C2H3+O2 = HCO+CH2O 4.580E+16 -1.39 1.015E+03 0.0 0.0 0.0 + +//!WKM +//!FROM GRI MECH 3.0 +C2H3+O2 = HO2+C2H2 1.337E+06 1.61 -3.840E+02 0.0 0.0 0.0 + +//!WKM +//! WANG ET AL. EASTERN ESTATES MEETING COMBUSTION INSTITUTE, PAPER 129 (1999) +C2H3+O2 = O+CH2CHO 1.000E+11 0.29 1.100E+01 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3+C2H3 = CH4+C2H2 3.920E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GRI MECH 3.0 +C2H3+H = C2H2+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GRI MECH 3.0 +C2H3+OH = C2H2+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H2+O2 = HCCO+OH 2.000E+08 1.50 3.010E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GRI MECH 3.0 +O+C2H2 = C2H+OH 4.600E+19 -1.40 2.895E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GRI MECH 3.0 +C2H2+O = CH2+CO 6.940E+06 2.00 1.900E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GRI MECH 3.0 +C2H2+O = HCCO+H 1.350E+07 2.00 1.900E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H2+OH = C2H+H2O 3.370E+07 2.00 1.400E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H2+OH = CH2CO+H 3.236E+13 0.00 1.200E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GRI MECH 3.0 +C2H2+OH = CH3+CO 4.830E-04 4.00 -2.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GRI MECH 3.0 +OH+C2H2 = H+HCCOH 5.040E+05 2.30 1.350E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SMITH ET AL., GRI MECH 2.11 +H+HCCOH = H+CH2CO 1.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O2 = PC2H4OH+HO2 2.000E+13 0.00 5.280E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O2 = SC2H4OH+HO2 1.500E+13 0.00 5.015E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +C2H5OH+OH = PC2H4OH+H2O 1.740E+11 0.27 6.000E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +C2H5OH+OH = SC2H4OH+H2O 4.640E+11 0.15 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +C2H5OH+OH = C2H5O+H2O 7.460E+11 0.30 1.634E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +C2H5OH+H = PC2H4OH+H2 1.230E+07 1.80 5.098E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +C2H5OH+H = SC2H4OH+H2 2.580E+07 1.65 2.827E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +C2H5OH+H = C2H5O+H2 1.500E+07 1.60 3.038E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +C2H5OH+HO2 = PC2H4OH+H2O2 1.230E+04 2.55 1.575E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +C2H5OH+HO2 = SC2H4OH+H2O2 8.200E+03 2.55 1.075E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +C2H5OH+HO2 = C2H5O+H2O2 2.500E+12 0.00 2.400E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +//!ANOLOGY TO C2H5OH+HO2 +C2H5OH+CH3O2 = PC2H4OH+CH3O2H 1.230E+04 2.55 1.575E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +//!ANOLOGY TO C2H5OH+HO2 +C2H5OH+CH3O2 = SC2H4OH+CH3O2H 8.200E+03 2.55 1.075E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM NICK MARINOV +//!IJCK 31: 183 220, 1999 +//!ANOLOGY TO C2H5OH+HO2 +C2H5OH+CH3O2 = C2H5O+CH3O2H 2.500E+12 0.00 2.400E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O = PC2H4OH+OH 9.410E+07 1.70 5.459E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O = SC2H4OH+OH 1.880E+07 1.85 1.824E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O = C2H5O+OH 1.580E+07 2.00 4.448E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+CH3 = PC2H4OH+CH4 1.330E+02 3.18 9.362E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+CH3 = SC2H4OH+CH4 4.440E+02 2.90 7.690E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+CH3 = C2H5O+CH4 1.340E+02 2.92 7.452E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM CURRAN ESTIMATE +//!1/2 OF C4H10+C2H5 +C2H5OH+C2H5 = PC2H4OH+C2H6 5.000E+10 0.00 1.340E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM CURRAN ESTIMATE +C2H5OH+C2H5 = SC2H4OH+C2H6 5.000E+10 0.00 1.040E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +C2H4+OH = PC2H4OH 4.170E+20 -2.84 1.240E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +//!BASED ON C3H6OH+O2 REACTION +O2C2H4OH = PC2H4OH+O2 3.900E+16 -1.00 3.000E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +O2C2H4OH = OH+CH2O+CH2O 3.125E+09 0.00 1.890E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +//!ANALOGY TO CH2OH+O2 +SC2H4OH+O2 = CH3CHO+HO2 3.810E+06 2.00 1.641E+03 0.0 0.0 0.0 + +// END C2 CHEMISTRY + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+OH = CH3COCH2+H2O 1.250E+05 2.48 4.450E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH3COCH3+H = CH3COCH2+H2 9.800E+05 2.43 5.160E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3COCH3+O = CH3COCH2+OH 5.130E+11 0.21 4.890E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+CH3 = CH3COCH2+CH4 3.960E+11 0.00 9.784E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH3COCH3+CH3O = CH3COCH2+CH3OH 4.340E+11 0.00 6.460E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+O2 = CH3COCH2+HO2 6.030E+13 0.00 4.850E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO ETHANE +CH3COCH3+HO2 = CH3COCH2+H2O2 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 +//!REV/ 6.397E+14 -0.75 1.383E+04 / + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO ETHANE +CH3COCH3+CH3O2 = CH3COCH2+CH3O2H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO PROPANE +CH3COCH2 = CH2CO+CH3 1.000E+14 0.00 3.100E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH2+O2 = CH3COCH2O2 1.200E+11 0.00 -1.100E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +CH3COCH3+CH3COCH2O2 = CH3COCH2+CH3COCH2O2H 1.000E+11 0.00 5.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +CH2O+CH3COCH2O2 = HCO+CH3COCH2O2H 1.288E+11 0.00 9.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +HO2+CH3COCH2O2 = CH3COCH2O2H+O2 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH2O2H = CH3COCH2O+OH 1.000E+16 0.00 4.300E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3CO+CH2O = CH3COCH2O 1.000E+11 0.00 1.190E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +C2H3+HCO = C2H3CHO 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H3CHO+H = C2H3CO+H2 1.340E+13 0.00 3.300E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H3CHO+O = C2H3CO+OH 5.940E+12 0.00 1.868E+03 0.0 0.0 0.0 + +//!MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C2H3CHO+H = C2H4+HCO 2.0E+13 0.0 3500.0 0.0 0.0 0.0 + +//!MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C2H3CHO+O = CH2CO+HCO+H 5.0E+7 1.76 76.0 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM TAYLOR ET AL. 1996. +//!ANALOGY WITH CH3CHO+OH +C2H3CHO+OH = C2H3CO+H2O 9.240E+06 1.50 -9.620E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H3CHO+O2 = C2H3CO+HO2 1.005E+13 0.00 4.070E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BASED ON CH3CHO+HO2 +C2H3CHO+HO2 = C2H3CO+H2O2 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BASED ON CH3CHO+CH3 +C2H3CHO+CH3 = C2H3CO+CH4 2.608E+06 1.78 5.911E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY WITH ACETALDEHYDE. +C2H3CHO+C2H3 = C2H3CO+C2H4 1.740E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY WITH CH3CHO + CH3O +C2H3CHO+CH3O = C2H3CO+CH3OH 1.000E+12 0.00 3.300E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BASED ON CH3CHO + HO2 +C2H3CHO+CH3O2 = C2H3CO+CH3O2H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +C2H3+CO = C2H3CO 1.510E+11 0.00 4.810E+03 0.0 0.0 0.0 + +//!ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +//!PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C2H3CO+O2 = CH2CHO+CO2 5.4E20 -2.72 7000.0 0.0 0.0 0.0 + +//!MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C2H3CO+O = C2H3+CO2 1.0E14 0.0 0.0 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+HCO = C2H5CHO 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY WITH CH3CHO + H +C2H5CHO+H = C2H5CO+H2 4.000E+13 0.00 4.200E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY WITH CH3CHO + O +C2H5CHO+O = C2H5CO+OH 5.000E+12 0.00 1.790E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +C2H5CHO+OH = C2H5CO+H2O 2.690E+10 0.76 -3.400E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +C2H5CHO+CH3 = C2H5CO+CH4 2.608E+06 1.78 5.911E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY WITH CH3CHO + HO2 +C2H5CHO+HO2 = C2H5CO+H2O2 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY WITH CH3CHO + CH3O +C2H5CHO+CH3O = C2H5CO+CH3OH 1.000E+12 0.00 3.300E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY WITH CH3CHO + HO2 +C2H5CHO+CH3O2 = C2H5CO+CH3O2H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ACETALDEHYDE ANALOG +C2H5CHO+C2H5 = C2H5CO+C2H6 1.000E+12 0.00 8.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ACETALDEHYDE ANALOG +C2H5CHO+C2H5O = C2H5CO+C2H5OH 6.026E+11 0.00 3.300E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BASED ON CH3CHO + HO2 +C2H5CHO+C2H5O2 = C2H5CO+C2H5O2H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +C2H5CHO+O2 = C2H5CO+HO2 1.005E+13 0.00 4.070E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BASED ON CH3CHO + HO2 +C2H5CHO+CH3CO3 = C2H5CO+CH3CO3H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY WITH ACETALDEHYDE +C2H5CHO+C2H3 = C2H5CO+C2H4 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+CO = C2H5CO 1.510E+11 0.00 4.810E+03 0.0 0.0 0.0 + + +//!WKM +//!NEW DME RATE CONSTANTS FROM CURRAN. +//!PRIVATE COMMUNICATION +CH3OCH3+OH = CH3OCH2+H2O 9.350E+05 2.290 -7.810E+02 0.0 0.0 0.0 + +//!NEW DME RATE CONSTANTS FROM CURRAN. +//!PRIVATE COMMUNICATION +CH3OCH3+H = CH3OCH2+H2 3.612E+04 2.880 2.996E+03 0.0 0.0 0.0 + +//!NEW DME RATE CONSTANTS FROM CURRAN. +//!PRIVATE COMMUNICATION +CH3OCH3+O = CH3OCH2+OH 7.750E+08 1.360 2.250E+03 0.0 0.0 0.0 + +//!NEW DME RATE CONSTANTS FROM CURRAN. +//!PRIVATE COMMUNICATION +CH3OCH3+HO2 = CH3OCH2+H2O2 1.344E+13 0.000 1.769E+04 0.0 0.0 0.0 + +//!NEW DME RATE CONSTANTS FROM CURRAN. +//!PRIVATE COMMUNICATION +CH3OCH3+CH3O2 = CH3OCH2+CH3O2H 1.344E+13 0.000 1.769E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+CH3 = CH3OCH2+CH4 1.445E-06 5.73 5.699E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+O2 = CH3OCH2+HO2 4.100E+13 0.00 4.491E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH3OCH3+CH3O = CH3OCH2+CH3OH 6.020E+11 0.00 4.074E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+CH3OCH2O2 = CH3OCH2+CH3OCH2O2H 5.000E+12 0.00 1.769E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+O2CHO = CH3OCH2+HO2CHO 4.425E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+OCHO = CH3OCH2+HCOOH 1.000E+13 0.00 1.769E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2 = CH2O+CH3 1.600E+13 0.00 2.550E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH3OCH2+CH3O = CH3OCH3+CH2O 2.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2+CH2O = CH3OCH3+HCO 5.490E+03 2.80 5.862E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH3OCH2+CH3CHO = CH3OCH3+CH3CO 1.260E+12 0.00 8.499E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2+O2 = CH3OCH2O2 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!1/2 TSANG/HAMPSON CH3O2 + CH2O = CH3O2H + HCO +CH3OCH2O2+CH2O = CH3OCH2O2H+HCO 1.000E+12 0.00 1.166E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH3OCH2O2+CH3CHO = CH3OCH2O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2O2+CH3OCH2O2 = O2+CH3OCH2O+CH3OCH2O 2.210E+23 -4.50 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2O+OH = CH3OCH2O2H 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3O+CH2O = CH3OCH2O 1.000E+11 0.00 1.190E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +//!CH3OCH2O+O2 = CH3OCHO+HO2 5.000E+10 0.00 5.000E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CH3OCHO+H = CH3OCH2O 1.000E+13 0.00 7.838E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2O2 = CH2OCH2O2H 6.000E+10 0.00 2.158E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH2OCH2O2H = OH+CH2O+CH2O 1.500E+13 0.00 2.076E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH2OCH2O2H+O2 = O2CH2OCH2O2H 7.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +O2CH2OCH2O2H = HO2CH2OCHO+OH 4.000E+10 0.00 1.858E+04 0.0 0.0 0.0 + +/// BEGIN C3 Chemistry + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ESTIMATE +NC3H7+H = C3H8 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ESTIMATE +IC3H7+H = C3H8 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O2 = IC3H7+HO2 2.000E+13 0.00 4.964E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O2 = NC3H7+HO2 6.000E+13 0.00 5.229E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +H+C3H8 = H2+IC3H7 1.300E+06 2.40 4.471E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +H+C3H8 = H2+NC3H7 1.330E+06 2.54 6.756E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O = IC3H7+OH 5.490E+05 2.50 3.140E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O = NC3H7+OH 3.710E+06 2.40 5.505E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+OH = NC3H7+H2O 1.054E+10 0.97 1.586E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+OH = IC3H7+H2O 4.670E+07 1.61 -3.500E+01 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +C3H8+HO2 = IC3H7+H2O2 5.880E+04 2.50 1.486E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +C3H8+HO2 = NC3H7+H2O2 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3+C3H8 = CH4+IC3H7 6.400E+04 2.17 7.520E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//!J. PHYS. CHEM. REF. DATA 17, 887 (1988) +CH3+C3H8 = CH4+NC3H7 9.040E-01 3.65 7.154E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//!AND GLASSMAN, I., TO BE PUBLISHED. +IC3H7+C3H8 = NC3H7+C3H8 3.000E+10 0.00 1.290E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//!AND GLASSMAN, I., TO BE PUBLISHED. +C2H3+C3H8 = C2H4+IC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//!AND GLASSMAN, I., TO BE PUBLISHED. +C2H3+C3H8 = C2H4+NC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//!AND GLASSMAN, I., TO BE PUBLISHED. +C2H5+C3H8 = C2H6+IC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//!AND GLASSMAN, I., TO BE PUBLISHED. +C2H5+C3H8 = C2H6+NC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//!CST 71, 111(1990) +C3H8+C3H5-A = NC3H7+C3H6 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//!CST 71, 111(1990) +C3H8+C3H5-A = IC3H7+C3H6 7.940E+11 0.00 1.620E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FRED DRYER ESTIMATE +C3H8+CH3O = NC3H7+CH3OH 3.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FRED DRYER ESTIMATE +C3H8+CH3O = IC3H7+CH3OH 3.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +CH3O2+C3H8 = CH3O2H+NC3H7 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +CH3O2+C3H8 = CH3O2H+IC3H7 5.880E+04 2.50 1.486E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +C2H5O2+C3H8 = C2H5O2H+NC3H7 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +C2H5O2+C3H8 = C2H5O2H+IC3H7 5.880E+04 2.50 1.486E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANAOLGY TO C2H6+HO2 +NC3H7O2+C3H8 = NC3H7O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM WALKER, R. W., REACTION KINETICS, +//!VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +NC3H7O2+C3H8 = NC3H7O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANAOLGY TO C2H6+HO2 +IC3H7O2+C3H8 = IC3H7O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM WALKER, R. W., REACTION KINETICS, +//!VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +IC3H7O2+C3H8 = IC3H7O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM WALKER, R. W., REACTION KINETICS, +//!VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +C3H8+CH3CO3 = IC3H7+CH3CO3H 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANAOLGY TO C2H6+HO2 +C3H8+CH3CO3 = NC3H7+CH3CO3H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 +//!REV/ 1.673E+12 -0.01 9.570E+03 / + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANAOLGY TO C2H6+HO2 +C3H8+O2CHO = NC3H7+HO2CHO 5.520E+04 2.55 1.648E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANAOLGY TO C2H6+HO2 +C3H8+O2CHO = IC3H7+HO2CHO 1.475E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +H+C3H6 = IC3H7 2.640E+13 0.00 2.160E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7+H = C2H5+CH3 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +IC3H7+O2 = C3H6+HO2 4.500E-19 0.00 5.020E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//!J. PHYS. CHEM. REF. DATA 17, 887 (1988) +IC3H7+OH = C3H6+H2O 2.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//!J. PHYS. CHEM. REF. DATA 17, 887 (1988) +IC3H7+O = CH3COCH3+H 4.818E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//!J. PHYS. CHEM. REF. DATA 17, 887 (1988) +IC3H7+O = CH3CHO+CH3 4.818E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7 = CH3+C2H4 9.970E+40 -8.60 4.143E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7 = H+C3H6 8.780E+39 -8.10 4.658E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +NC3H7+O2 = C3H6+HO2 3.000E-19 0.00 3.000E+03 0.0 0.0 0.0 +//! +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY WITH ACETALDEHYDE +C2H5CHO+NC3H7 = C2H5CO+C3H8 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY WITH ACETALDEHYDE +C2H5CHO+IC3H7 = C2H5CO+C3H8 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY WITH ACETALDEHYDE +C2H5CHO+C3H5-A = C2H5CO+C3H6 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6 = C3H5-S+H 7.710E+69 -16.09 1.400E+05 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6 = C3H5-T+H 5.620E+71 -16.58 1.393E+05 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM KOERT ET AL. ENERGY & FUELS +//!VOL 6: 485-493 1992 +C3H6+O = C2H5+HCO 1.580E+07 1.76 -1.216E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM KOERT ET AL. ENERGY & FUELS +//!VOL 6: 485-493 1992 +C3H6+O = CH2CO+CH3+H 2.500E+07 1.76 7.600E+01 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM KOERT ET AL. ENERGY & FUELS +//!VOL 6: 485-493 1992 +C3H6+O = CH3CHCO+H+H 2.500E+07 1.76 7.600E+01 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM KOERT ET AL. ENERGY & FUELS +//!VOL 6: 485-493 1992 +C3H6+O = C3H5-A+OH 5.240E+11 0.70 5.884E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM KOERT ET AL. ENERGY & FUELS +//!VOL 6: 485-493 1992 +C3H6+O = C3H5-S+OH 1.200E+11 0.70 8.959E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM KOERT ET AL. ENERGY & FUELS +//!VOL 6: 485-493 1992 +C3H6+O = C3H5-T+OH 6.030E+10 0.70 7.632E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+OH = C3H5-A+H2O 3.120E+06 2.00 -2.980E+02 0.0 0.0 0.0 +//!REV/ 1.347E+07 1.91 3.027E+04 / + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+OH = C3H5-S+H2O 2.110E+06 2.00 2.778E+03 0.0 0.0 0.0 +//!REV/ 2.968E+04 2.39 9.916E+03 / + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+OH = C3H5-T+H2O 1.110E+06 2.00 1.451E+03 0.0 0.0 0.0 +//!REV/ 3.576E+03 2.59 1.070E+04 / + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 +C3H6+HO2 = C3H5-A+H2O2 2.700E+04 2.50 1.234E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 +C3H6+HO2 = C3H5-S+H2O2 1.800E+04 2.50 2.762E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 +C3H6+HO2 = C3H5-T+H2O2 9.000E+03 2.50 2.359E+04 0.0 0.0 0.0 + +//!LASKIN ET AL IJCK 32 589-614 2000 +//!!!!!!!!!PRESSURE DEPENDANT!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + //!91TSA RRKM 0.1 ATM +//!C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 0.0 0.0 0.0 + //!91TSA RRKM 1 ATM +//!C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 0.0 0.0 0.0 + //!91TSA RRKM 10 ATM +C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 0.0 0.0 0.0 + +//!LASKIN ET AL IJCK 32 589-614 2000 +C3H6+H = C3H5-A+H2 1.73E+05 2.50 2490.0 0.0 0.0 0.0 + +//!LASKIN ET AL IJCK 32 589-614 2000 +C3H6+H = C3H5-T+H2 4.00E+05 2.50 9790.0 0.0 0.0 0.0 + +//!LASKIN ET AL IJCK 32 589-614 2000 +C3H6+H = C3H5-S+H2 8.04E+05 2.50 12283.0 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+O2 = C3H5-A+HO2 4.000E+12 0.00 3.990E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+O2 = C3H5-S+HO2 2.000E+12 0.00 6.290E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+O2 = C3H5-T+HO2 1.400E+12 0.00 6.070E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//!J. PHYS. CHEM. REF. DATA 17, 887 (1988) +C3H6+CH3 = C3H5-A+CH4 2.210E+00 3.50 5.675E+03 0.0 0.0 0.0 +//!REV/ 8.184E+02 3.07 2.289E+04 / + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//!J. PHYS. CHEM. REF. DATA 17, 887 (1988) +C3H6+CH3 = C3H5-S+CH4 1.348E+00 3.50 1.285E+04 0.0 0.0 0.0 +//!REV/ 1.626E+00 3.55 6.635E+03 / + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//!J. PHYS. CHEM. REF. DATA 17, 887 (1988) +C3H6+CH3 = C3H5-T+CH4 8.400E-01 3.50 1.166E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ALLARA, D. L. AND SHAW, R., +//!J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C3H6+C2H5 = C3H5-A+C2H6 1.000E+11 0.00 9.800E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO C3H6+HO2 +C3H6+CH3CO3 = C3H5-A+CH3CO3H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO C3H6+HO2 +C3H6+CH3O2 = C3H5-A+CH3O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+HO2 = C3H6O1-2+OH 1.290E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO C3H6+HO2 +C3H6+C2H5O2 = C3H5-A+C2H5O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO C3H6+HO2 +C3H6+NC3H7O2 = C3H5-A+NC3H7O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO C3H6+HO2 +C3H6+IC3H7O2 = C3H5-A+IC3H7O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO C3H6+HO2 +// CFG assumes HOCH2CHCH3 +C3H6+OH = C3H6OH 9.930E+11 0.00 -9.600E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. +//CFG assumes HOCH2CH(OO*)CH3 +C3H6OH+O2 = HOC3H6O2 1.200E+11 0.00 -1.100E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +HOC3H6O2 = CH3CHO+CH2O+OH 1.250E+10 0.00 1.890E+04 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+H = C3H4-A+H2 1.80E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+O = C2H3CHO+H 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! + //!91TSA RRKM 0.1 ATM +//!C3H5-A+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 0.0 0.0 0.0 + //!91TSA RRKM 1 ATM +//!C3H5-A+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 0.0 0.0 0.0 + //!91TSA RRKM 10 ATM +C3H5-A+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+OH = C3H4-A+H2O 6.00E+12 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! + //!93BOZ/DEA RRKM 1 ATM +//!C3H5-A+O2 = C3H4-A+HO2 4.99E+15 -1.40 22428.0 0.0 0.0 0.0 + //!93BOZ/DEA RRKM 10 ATM +C3H5-A+O2 = C3H4-A+HO2 2.18E+21 -2.85 30755.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! + //!93BOZ/DEA RRKM 1 ATM +//!C3H5-A+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 0.0 0.0 0.0 + //!93BOZ/DEA RRKM 10 ATM +C3H5-A+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! + //!93BOZ/DEA RRKM 1 ATM +//!C3H5-A+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 0.0 0.0 0.0 + // !93BOZ/DEA RRKM 10 ATM +C3H5-A+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+HCO = C3H6+CO 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+CH3 = C3H4-A+CH4 3.00E+12 -0.32 -131.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C3H5-A = C3H5-T 7.06E+56 -14.08 75868.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C3H5-A = C3H5-T 4.80E+55 -13.59 75949.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C3H5-A = C3H5-T 4.86E+53 -12.81 75883.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!!!PRESSURE DEPENDANCE!!!!!!!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C3H5-A = C3H5-S 5.00E+51 -13.02 73300.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 10 ATM +C3H5-A = C3H5-S 9.70E+48 -11.73 73700.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 100 ATM +//!C3H5-A = C3H5-S 4.86E+44 -9.84 73400.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C2H2+CH3 = C3H5-A 2.68E+53 -12.82 35730.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C2H2+CH3 = C3H5-A 3.64E+52 -12.46 36127.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C2H2+CH3 = C3H5-A 1.04E+51 -11.89 36476.0 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +C3H5-A+CH3O2 = C3H5O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//!CST 71, 111(1990) +C3H5-A+C2H5 = C2H6+C3H4-A 4.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//!//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//!CST 71, 111(1990) +C3H5-A+C2H5 = C2H4+C3H6 4.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//!CST 71, 111(1990) +C3H5-A+C2H3 = C2H4+C3H4-A 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!WANG +//!J. PHYS. CHEM. REF. DATA 20, 221-273, (1991) +C3H5-A+C3H5-A = C3H4-A+C3H6 8.43E+10 0.0 -262.0 0.0 0.0 0.0 + +//!!!!!UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH!!!!!!!!!! +//!ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//!C3H5-A+C2H2 = C*CCJC*C 1.0E+12 0.0 6883.4 0.0 0.0 0.0 + +//!ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//!C3H5-A+C2H3 = C5H6+H+H 1.6E+35 -14.0 61137.7 0.0 0.0 0.0 + +//!ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//!C3H5-A+C3H3 = C6H6+H+H 5.6E+20 -2.54 1696.9 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +C3H5-A+HO2 = C3H5O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C2H2+CH3 = C3H5-S 3.20E+35 -7.76 13300.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 10 ATM +C2H2+CH3 = C3H5-S 2.40E+38 -8.21 17100.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 100 ATM +//!C2H2+CH3 = C3H5-S 1.40E+39 -8.06 20200.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+H = C3H4-P+H2 3.34E+12 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+O = C2H4+HCO 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+OH = C2H4+HCO+H 5.00E+12 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+O2 = CH3CHO+HCO 1.00E+11 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+HO2 = C2H4+HCO+OH 2.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+HCO = C3H6+CO 9.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+CH3 = C3H4-P+CH4 1.00E+11 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C2H2+CH3 = C3H5-T 4.99E+22 -4.39 18850.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C2H2+CH3 = C3H5-T 6.00E+23 -4.60 19571.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C2H2+CH3 = C3H5-T 7.31E+25 -5.06 21150.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C3H5-T = C3H5-S 1.50E+48 -12.71 53900.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 10 ATM +C3H5-T = C3H5-S 5.10E+52 -13.37 57200.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 100 ATM +//!C3H5-T = C3H5-S 5.80E+51 -12.43 59200.0 0.0 0.0 0.0 + +//!//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+H = C3H4-P+H2 3.34E+12 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+O = CH3+CH2CO 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+OH = CH3+CH2CO+H 5.00E+12 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+O2 = CH3CO+CH2O 1.00E+11 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+HO2 = CH3+CH2CO+OH 2.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+HCO = C3H6+CO 9.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+CH3 = C3H4-P+CH4 1.00E+11 0.0 0.0 0.0 0.0 0.0 + + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C2H2+CH3 = C3H4-A+H 5.14E+09 0.86 22153.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C2H2+CH3 = C3H4-A+H 1.33E+10 0.75 22811.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C2H2+CH3 = C3H4-A+H 9.20E+10 0.54 23950.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+H = C3H3+H2 1.30E+06 2.0 5500.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C3H4-A+H = C3H5-S 5.40E+29 -6.09 16300.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 10 ATM +C3H4-A+H = C3H5-S 2.60E+31 -6.23 18700.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 100 ATM +//!C3H4-A+H = C3H5-S 3.20E+31 -5.88 21500.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C3H4-A+H = C3H5-T 9.46E+42 -9.43 11190.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C3H4-A+H = C3H5-T 8.47E+43 -9.59 12462.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C3H4-A+H = C3H5-T 6.98E+44 -9.70 14032.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C3H4-A+H = C3H5-A 1.52E+59 -13.54 26949.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C3H4-A+H = C3H5-A 3.78E+57 -12.98 26785.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C3H4-A+H = C3H5-A 7.34E+54 -12.09 26187.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+O = C2H4+CO 2.00E+07 1.8 1000.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+OH = C3H3+H2O 5.30E+06 2.0 2000.0 0.0 0.0 0.0 + +//!//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+CH3 = C3H3+CH4 1.30E+12 0.0 7700.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +C3H4-A+C3H4-A = C3H5-A+C3H3 5.0E+14 0.0 64746.7 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//!CST 71, 111(1990) +C3H4-A+C3H5-A = C3H3+C3H6 2.000E+11 0.00 7.700E+03 0.0 0.0 0.0 + +//!!!!!UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH!!!!!!!!!! +//!ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//!C3H4-A+C3H3 = C6H6+H 1.4E+12 0.0 9990.4 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM KINF +//!C3H4-P = CC3H4 1.73E+12 0.31 60015.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 0.4 ATM +//!C3H4-P = CC3H4 2.84E+45 -10.45 69284.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 1 ATM +//!C3H4-P = CC3H4 1.20E+44 -9.92 69250.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C3H4-P = CC3H4 5.47E+42 -9.43 69089.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C3H4-P = CC3H4 3.92E+40 -8.69 68706.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 0.4 ATM +//!C3H4-P = C3H4-A 5.81E+62 -14.63 91211.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 1 ATM +//!C3H4-P = C3H4-A 5.15E+60 -13.93 91117.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C3H4-P = C3H4-A 7.64E+59 -13.59 91817.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C3H4-P = C3H4-A 3.12E+58 -13.07 92680.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C3H4-P+H = C3H4-A+H 6.27E+17 -0.91 10079.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C3H4-P+H = C3H4-A+H 1.50E+18 -1.00 10756.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C3H4-P+H = C3H4-A+H 1.93E+18 -1.01 11523.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C3H4-P+H = C3H5-T 1.66E+47 -10.58 13690.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C3H4-P+H = C3H5-T 5.04E+47 -10.61 14707.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C3H4-P+H = C3H5-T 9.62E+47 -10.55 15910.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C3H4-P+H = C3H5-S 5.50E+28 -5.74 4300.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 10 ATM +C3H4-P+H = C3H5-S 1.00E+34 -6.88 8900.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 100 ATM +//!C3H4-P+H = C3H5-S 9.70E+37 -7.63 13800.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C3H4-P+H = C3H5-A 4.91E+60 -14.37 31644.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C3H4-P+H = C3H5-A 3.04E+60 -14.19 32642.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C3H4-P+H = C3H5-A 9.02E+59 -13.89 33953.0 0.0 0.0 0.0 + +//!//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+H = C3H3+H2 1.30E+06 2.0 5500.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+C3H3 = C3H4-A+C3H3 6.14E+06 1.74 10450.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+O = HCCO+CH3 0.73E+13 0.0 2250.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+O = C2H4+CO 1.00E+13 0.0 2250.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+OH = C3H3+H2O 1.00E+06 2.0 100.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+CH3 = C3H3+CH4 1.80E+12 0.0 7700.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM 1 ATM +//!C2H2+CH3 = C3H4-P+H 2.56E+09 1.10 13644.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!C2H2+CH3 = C3H4-P+H 2.07E+10 0.85 14415.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +C2H2+CH3 = C3H4-P+H 2.51E+11 0.56 15453.0 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//!CST 71, 111(1990) +C3H4-P+C2H3 = C3H3+C2H4 1.000E+12 0.00 7.700E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//!CST 71, 111(1990) +C3H4-P+C3H5-A = C3H3+C3H6 1.000E+12 0.00 7.700E+03 0.0 0.0 0.0 + + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!!!!!!!!!!!!! PRESSURE DEPENDANCE !!!!!!!!!!!!!!!!!!!!! + //!99DAV/LAW RRKM INF +//!CC3H4 = C3H4-A 1.98E+12 0.56 42240.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 0.4 ATM +//!CC3H4 = C3H4-A 7.59E+40 -9.07 48831.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 1 ATM +//!CC3H4 = C3H4-A 4.89E+41 -9.17 49594.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 2 ATM +//!CC3H4 = C3H4-A 8.81E+41 -9.15 50073.0 0.0 0.0 0.0 + //!99DAV/LAW RRKM 5 ATM +CC3H4 = C3H4-A 4.33E+41 -8.93 50475.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+H = C3H4-P 1.500E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+H = C3H4-A 2.500E+12 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//CFG not sure about C3H2 +C3H3+H = C3H2+H2 5.00E+13 0.0 1000.0 0.0 0.0 0.0 +// Laskin et al is this: http://dx.doi.org/10.1002/1097-4601(2000)32:10%3C589::AID-KIN2%3E3.0.CO;2-U +// For its C3 rates it cites these: +// [1] Davis, S. G.; Law, C. K.; Wang, H. Twenty-Seventh Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1998; pp 305-312. +// [2] Davis, S. G.; Law, C. K.; Wang, H. J Phys Chem A 1999, 103, 5889. doi:10.1021/jp982762a +// [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X +// The last of these has the above rate attributed to [40] Pauwels, J-F., Volponi, J. V., and Miller, J. A., Com-bust. Sci. Technol., 110 -111:249-276 (1995). + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+O = CH2O+C2H 2.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//CFG not sure about C3H2 +C3H3+OH = C3H2+H2O 2.00E+13 0.0 0.0 0.0 0.0 0.0 +// Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X +// doi:10.1016/S0010-2180(99)00070-X attributes this to [41] Miller, J. A., and Bowman, C. T., Prog. Energy Combust. Sci. 15:287-338 (1989). doi:10.1016/0360-1285(89)90017-8 +// doi:10.1016/0360-1285(89)90017-8 have it as reaction 121, but I can't see where they get it from (if anywhere) nor any clue what it is. + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+O2 = CH2CO+HCO 3.00E+10 0.0 2868.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HO2 = OH+CO+C2H3 8.00E+11 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HO2 = C3H4-A+O2 3.00E+11 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HO2 = C3H4-P+O2 2.50E+12 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HCO = C3H4-A+CO 2.50E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HCO = C3H4-P+CO 2.50E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HCCO = C4H4+CO 2.50E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+CH = C4H3-I+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+CH2 = C4H4+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 + + +//!!!----CFG + + +//!!!!!UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH!!!!!!!!!! +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!C3H3+C3H3 = C6H5+H 5.000E+12 0.0 0.0 0.0 0.0 0.0 +//!C3H3+C3H3 = C6H6 2.000E+12 0.0 0.0 0.0 0.0 0.0 +//!C3H3+C4H6 = C6H5CH3+H 6.53E+5 1.28 -4611.0 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+C2H = C3H3+CH3 1.810E+13 0.0 0.0 0.0 0.0 0.0 + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//CFG not sure about C3H2 +C3H2+H = C3H3 1.00E+13 0.0 0.0 0.0 0.0 0.0 +// Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X +//doi:10.1016/S0010-2180(99)00070-X atrributes this to [estimated]! + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//CFG not sure about C3H2 +C3H2+O = C2H2+CO 6.80E+13 0.0 0.0 0.0 0.0 0.0 +// Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X +//doi:10.1016/S0010-2180(99)00070-X atrributes this to [43] Warnatz,J., Bockhorn,H., Moser,A., and Wenz,H. W., Nineteenth Symposium (International) on Combustion, The Combustion Institute, Pittsburgh, 1983, p.197. + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//CFG not sure about C3H2 +C3H2+OH = HCO+C2H2 6.80E+13 0.0 0.0 0.0 0.0 0.0 +// Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X +//doi:10.1016/S0010-2180(99)00070-X atrributes this to [43] Warnatz,J., Bockhorn,H., Moser,A., and Wenz,H. W., Nineteenth Symposium (International) on Combustion, The Combustion Institute, Pittsburgh, 1983, p.197. + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//CFG not sure about C3H2 +C3H2+O2 = HCCO+H+CO 2.00E+12 0.0 1000.0 0.0 0.0 0.0 +// Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X +//doi:10.1016/S0010-2180(99)00070-X atrributes this to [40] Pauwels, J-F., Volponi, J. V., and Miller, J. A., Combust. Sci. Technol., 110 -111:249-276 (1995). + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//CFG not sure about C3H2 +C3H2+CH = C4H2+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 +// Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X +//doi:10.1016/S0010-2180(99)00070-X atrributes this to [32] Wang, H., and Frenklach, M., Combust. Flame 110:173-221 (1997). + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//CFG not sure about C3H2 +C3H2+CH2 = C4H3-N+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 +// Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X +//doi:10.1016/S0010-2180(99)00070-X atrributes this to [32] Wang, H., and Frenklach, M., Combust. Flame 110:173-221 (1997). + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//CFG not sure about C3H2 +C3H2+CH3 = C4H4+H 5.00E+12 0.0 0.0 0.0 0.0 0.0 +// Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X +//doi:10.1016/S0010-2180(99)00070-X atrributes this to [32] Wang, H., and Frenklach, M., Combust. Flame 110:173-221 (1997). + +//!LASKIN ET AL. IJCK 32 589-614 2000 +//CFG not sure about C3H2 +C3H2+HCCO = C4H3-N+CO 1.00E+13 0.0 0.0 0.0 0.0 0.0 +// Laskin et al. attribute this to [3] Davis, S. G.; Law, C. K.; Wang, H. Combust Flame 1999, 119, 375. doi:10.1016/S0010-2180(99)00070-X +//doi:10.1016/S0010-2180(99)00070-X atrributes this to [32] Wang, H., and Frenklach, M., Combust. Flame 110:173-221 (1997). + +//!//!//!//!//!UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//!//!//!//!//!//!//!//!//!//! +//!LASKIN ET AL. IJCK 32 589-614 2000 +//!C3H2+C3H3 = C6H5 7.00E+12 0.0 0.0 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//CFG not sure about C3H2 +C3H2+O2 = HCO+HCCO 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH3CHCO+OH = C2H5+CO2 1.730E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH3CHCO+OH = SC2H4OH+CO 2.000E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH3CHCO+H = C2H5+CO 4.400E+12 0.00 1.459E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH3CHCO+O = CH3CHO+CO 3.200E+12 0.00 -4.370E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7+HO2 = NC3H7O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7+HO2 = IC3H7O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3O2+NC3H7 = CH3O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3O2+IC3H7 = CH3O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7+O2 = NC3H7O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7+O2 = IC3H7O2 7.540E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO CH2O+HO2 +NC3H7O2+CH2O = NC3H7O2H+HCO 5.600E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!HALF OF CH2O+HO2 +NC3H7O2+CH3CHO = NC3H7O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO CH2O+HO2 +IC3H7O2+CH2O = IC3H7O2H+HCO 5.600E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!HALF OF CH2O+HO2 +IC3H7O2+CH3CHO = IC3H7O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+HO2 = NC3H7O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+HO2 = IC3H7O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO C2H4+HO2 +C2H4+NC3H7O2 = C2H3+NC3H7O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO C2H4+HO2 +C2H4+IC3H7O2 = C2H3+IC3H7O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO CH3OH+HO2 +CH3OH+NC3H7O2 = CH2OH+NC3H7O2H 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO CH3OH+HO2 +CH3OH+IC3H7O2 = CH2OH+IC3H7O2H 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!HALF OF CH2O+HO2 +C2H3CHO+NC3H7O2 = C2H3CO+NC3H7O2H 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!HALF OF CH2O+HO2 +C2H3CHO+IC3H7O2 = C2H3CO+IC3H7O2H 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO CH4+HO2 +CH4+NC3H7O2 = CH3+NC3H7O2H 1.120E+13 0.00 2.464E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ANALOGY TO CH4+HO2 +CH4+IC3H7O2 = CH3+IC3H7O2H 1.120E+13 0.00 2.464E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+CH3O2 = NC3H7O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+CH3O2 = IC3H7O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +H2+NC3H7O2 = H+NC3H7O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +H2+IC3H7O2 = H+IC3H7O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +IC3H7O2+C2H6 = IC3H7O2H+C2H5 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +NC3H7O2+C2H6 = NC3H7O2H+C2H5 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +IC3H7O2+C2H5CHO = IC3H7O2H+C2H5CO 2.000E+11 0.00 9.500E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +NC3H7O2+C2H5CHO = NC3H7O2H+C2H5CO 2.000E+11 0.00 9.500E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+CH3CO3 = IC3H7O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+CH3CO3 = NC3H7O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+C2H5O2 = IC3H7O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+C2H5O2 = NC3H7O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+IC3H7O2 = O2+IC3H7O+IC3H7O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+NC3H7O2 = O2+NC3H7O+NC3H7O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+NC3H7O2 = IC3H7O+NC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+CH3 = IC3H7O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+C2H5 = IC3H7O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+IC3H7 = IC3H7O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+NC3H7 = IC3H7O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+C3H5-A = IC3H7O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+CH3 = NC3H7O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+C2H5 = NC3H7O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+IC3H7 = NC3H7O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+NC3H7 = NC3H7O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//!"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+C3H5-A = NC3H7O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2H = NC3H7O+OH 1.500E+16 0.00 4.250E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2H = IC3H7O+OH 9.450E+15 0.00 4.260E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+CH2O = NC3H7O 1.000E+11 0.00 3.496E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H5CHO+H = NC3H7O 4.000E+12 0.00 6.260E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3+CH3CHO = IC3H7O 1.000E+11 0.00 9.256E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+H = IC3H7O 2.000E+12 0.00 7.270E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BALLA, NELSON, AND MCDONALD, +//!CHEM. PHYSICS, 99, 323 (1985) +IC3H7O+O2 = CH3COCH3+HO2 9.090E+09 0.00 3.900E+02 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2 = C3H6OOH1-2 6.000E+11 0.00 2.685E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2 = C3H6OOH1-3 1.125E+11 0.00 2.440E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2 = C3H6OOH2-1 1.800E+12 0.00 2.940E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BOZZELLI, J. AND DEAN, A, 1992 +// CFG thinks C3H6OOH2-2 isn't stable (beta-hydroperoyl-radical) +// Replace this product with the product of C3H6OOH2-2 decomp +//IC3H7O2 = C3H6OOH2-2 1.230E+35 -6.96 4.888E+04 0.0 0.0 0.0 +IC3H7O2 = CH3COCH3+OH 1.230E+35 -6.96 4.888E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2 = C3H6O1-2+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +// CFG assumes C3H6O1-3 is propen-2-ol +C3H6OOH1-3 = C3H6O1-3+OH 7.500E+10 0.00 1.525E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1 = C3H6O1-2+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+HO2 = C3H6OOH1-2 1.000E+11 0.00 1.100E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+HO2 = C3H6OOH2-1 1.000E+11 0.00 1.175E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3 = OH+CH2O+C2H4 3.035E+15 -0.79 2.740E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BOZZELLI AND PITZ, 1995 +C3H6OOH2-1 = C2H3OOH+CH3 6.540E+27 -5.14 3.832E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BOZZELLI AND PITZ, 1995 +C3H6OOH1-2 = C2H4+CH2O+OH 1.310E+33 -7.01 4.812E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +// CFG thinks C3H6OOH2-2 isn't stable (beta-hydroperoxyl-radical) +//C3H6OOH2-2 = CH3COCH3+OH 9.000E+14 0.00 1.500E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2+O2 = C3H6OOH1-2O2 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3+O2 = C3H6OOH1-3O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1+O2 = C3H6OOH2-1O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2O2 = C3KET12+OH 6.000E+11 0.00 2.640E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3O2 = C3KET13+OH 7.500E+10 0.00 2.140E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1O2 = C3KET21+OH 3.000E+11 0.00 2.385E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1O2 = C3H51-2,3OOH 1.125E+11 0.00 2.440E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2O2 = C3H51-2,3OOH 9.000E+11 0.00 2.940E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BOZZELLI AND PITZ, 1993 +C3H51-2,3OOH = AC3H5OOH+HO2 2.560E+13 -0.49 1.777E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3O2 = C3H52-1,3OOH 6.000E+11 0.00 2.685E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!BOZZELLI AND PITZ, 1993 +C3H52-1,3OOH = AC3H5OOH+HO2 1.150E+14 -0.63 1.725E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3KET12 = CH3CHO+HCO+OH 9.450E+15 0.00 4.300E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3KET13 = CH2O+CH2CHO+OH 1.000E+16 0.00 4.300E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3KET21 = CH2O+CH3CO+OH 1.000E+16 0.00 4.300E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +C3H5O+OH = AC3H5OOH 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C3H5O = C2H3CHO+H 1.000E+14 0.00 2.910E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +C2H3+CH2O = C3H5O 1.5E+11 0.0 10600.0 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!ACETALDEHYDE ANALOG +C3H5O+O2 = C2H3CHO+HO2 1.000E+12 0.00 6.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!PITZ ESTIMATE +C2H3OOH = CH2CHO+OH 8.400E+14 0.00 4.300E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!FLOWERS, M. C., +//!J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) +C3H6O1-2 = C2H4+CH2O 6.000E+14 0.00 6.000E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +C3H6O1-2+OH = CH2O+C2H3+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +C3H6O1-2+H = CH2O+C2H3+H2 2.630E+07 2.00 5.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +C3H6O1-2+O = CH2O+C2H3+OH 8.430E+13 0.00 5.200E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +C3H6O1-2+HO2 = CH2O+C2H3+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +C3H6O1-2+CH3O2 = CH2O+C2H3+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK ESTIMATE +C3H6O1-2+CH3 = CH2O+C2H3+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!WESTBROOK AND PITZ ESTIMATE (1983) +C3H6O1-3 = C2H4+CH2O 6.000E+14 0.00 6.000E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!PITZ ESTIMATE +C3H6O1-3+OH = CH2O+C2H3+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!PITZ ESTIMATE +C3H6O1-3+O = CH2O+C2H3+OH 8.430E+13 0.00 5.200E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!PITZ ESTIMATE +C3H6O1-3+H = CH2O+C2H3+H2 2.630E+07 2.00 5.000E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!PITZ ESTIMATE +C3H6O1-3+CH3O2 = CH2O+C2H3+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!PITZ ESTIMATE +C3H6O1-3+HO2 = CH2O+C2H3+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!PITZ ESTIMATE +C3H6O1-3+CH3 = CH2O+C2H3+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2 = C3H6+HO2 1.015E+43 -9.41 4.149E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2 = C3H6+HO2 5.044E+38 -8.11 4.049E+04 0.0 0.0 0.0 + +//----------------- +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH2CCH2OH+H2O2 = C3H5OH+HO2 3.010E+09 0.00 2.583E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +C3H5OH+OH = CH2CCH2OH+H2O 5.060E+12 0.00 5.960E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +C3H5OH+H = CH2CCH2OH+H2 3.900E+05 2.50 5.821E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +C3H5OH+O2 = CH2CCH2OH+HO2 4.000E+13 0.00 6.069E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +C3H5OH+CH3 = CH2CCH2OH+CH4 2.400E+11 0.00 8.030E+03 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +//CH2CCH2OH+CH3 = IC4H7OH 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH2CCH2OH+H = C3H5OH 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH2CCH2OH+O2 = CH2OH+CO+CH2O 4.335E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +CH2CCH2OH = C2H2+CH2OH 2.163E+40 -8.31 4.511E+04 0.0 0.0 0.0 + +//!HEALY ET AL C&F, 155: 451 461 (2008) +//!CURRAN ESTIMATE +C3H4-A+OH = CH2CCH2OH 8.5E+12 0.0 2000.0 0.0 0.0 0.0 + + + + + +//!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +//!METHYL FORMATE SUBMECHANISM, DOOLEY ET AL. IJCK 2009 +//!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +H+CH2OCHO = CH3OCHO 1.0E+14 0.0 0.0E+00 0.0 0.0 0.0 +H+CH3OCO = CH3OCHO 1.0E+14 0.0 0.0E+00 0.0 0.0 0.0 +CH3OCHO + H = CH2OCHO + H2 665417.0 2.537 6494.2 0.0 0.0 0.0 +CH3OCHO + OH = CH2OCHO + H2O 8.858E+12 0.054 3340.5 0.0 0.0 0.0 +CH3OCHO + CH3 = CH2OCHO + CH4 2.910E-01 3.700 6823.8 0.0 0.0 0.0 +CH3OCHO + HO2 = CH2OCHO + H2O2 56594.9 2.440 16594.3 0.0 0.0 0.0 +CH3OCHO + CH3O2 = CH2OCHO + CH3O2H 56594.9 2.440 16594.3 0.0 0.0 0.0 +CH3OCHO + CH3O = CH2OCHO + CH3OH 4.59E+09 0.450 4823.6 0.0 0.0 0.0 +CH3OCHO + O = CH2OCHO + OH 884346.9 2.440 4593.2 0.0 0.0 0.0 +CH3OCHO + O2 = CH2OCHO + HO2 1.533E+13 0.0796 51749.8 0.0 0.0 0.0 +CH3OCHO + HCO = CH2OCHO + CH2O 1.025E+05 2.50 1.843E+04 0.0 0.0 0.0 +CH3OCHO + C2H5 = CH2OCHO + C2H6 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + C2H3 = CH2OCHO + C2H4 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + OCHO = CH2OCHO + HCOOH 56594.9 2.440 16594.3 0.0 0.0 0.0 +CH3OCHO + H = CH3OCO + H2 257664.5 2.52E+00 5736.8 0.0 0.0 0.0 +CH3OCHO + OH = CH3OCO + H2O 1.22E+16 -9.81E-01 4946.1 0.0 0.0 0.0 +CH3OCHO + CH3 = CH3OCO + CH4 0.09212 3.69E+00 6052.6 0.0 0.0 0.0 +CH3OCHO + CH3O2 = CH3OCO + CH3O2H 156602 2.18E+00 16544.4 0.0 0.0 0.0 +CH3OCHO + HO2 = CH3OCO + H2O2 156602 2.18E+00 16544.4 0.0 0.0 0.0 +CH3OCHO + CH3O = CH3OCO + CH3OH 5.27E+09 8.30E-01 2912.4 0.0 0.0 0.0 +CH3OCHO + O = CH3OCO + OH 245142.0 2.47E+00 4047.8 0.0 0.0 0.0 +CH3OCHO + O2 = CH3OCO + HO2 3.847E+12 1.13E-01 50759.6 0.0 0.0 0.0 +CH3OCHO + HCO = CH3OCO + CH2O 5.400E+06 1.90 1.701E+04 0.0 0.0 0.0 +CH3OCHO + C2H5 = CH3OCO + C2H6 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + C2H3 = CH3OCO + C2H4 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + OCHO = CH3OCO + HCOOH 156602 2.180 16544.4 0.0 0.0 0.0 +CH3OCO + CH3OCHO = CH3OCHO + CH2OCHO 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 +CH3 + CO2 = CH3OCO 4.76E+07 1.54 3.47E+04 0.0 0.0 0.0 +CH3O + CO = CH3OCO 1.55E+06 2.02 5.73E+03 0.0 0.0 0.0 +CH2OCHO = CH3OCO 2.62E11 -0.03 38178 0.0 0.0 0.0 +CH2O + HCO = CH2OCHO 3.89E11 0.0 22000 0.0 0.0 0.0 +OCH2OCHO = HOCH2OCO 1.000E+11 0.00 1.400E+04 0.0 0.0 0.0 +HOCH2OCO = HOCH2O + CO 2.238E+19 -2.02 1.969E+04 0.0 0.0 0.0 +HOCH2OCO = CH2OH + CO2 2.413E+17 -1.57 2.212E+04 0.0 0.0 0.0 +//!CH2O+VINYL RAUK ET AL. IMPORTANT: DO NOT DISCARD IN SUBMECHANISM, THIS REACTION IS ALSO DESCRIBED IN DME OXIDATION. +CH2O + OCHO = OCH2OCHO 3.89E11 0.0 2500 0.0 0.0 0.0 +CH3OCO + HCO = CH3OCHO + CO 1E14 0.0 0.0 0.0 0.0 0.0 +CH2OCHO + HCO = CH3OCHO + CO 1E14 0.0 0.0 0.0 0.0 0.0 +// Removed because RMG doesn't like CH3OC*OOOH ("forbidden by CO3") +//CH3OCO + HO2 = CH3OC*OOOH 7E12 0 -1000 0.0 0.0 0.0 +CH2OCHO + HO2 = HOOCH2OCHO 7E12 0 -1000 0.0 0.0 0.0 +//!Reverse of NC3H7O2H = NC3H7O + OH computed from forward e*pressions of Healy et al, +// Removed because RMG doesn't like CH3OC*OO ("forbidden by CO3.") or CH3OC*OOOH ("forbidden by CO3") +//CH3OC*OO + OH = CH3OC*OOOH 1.550E+06 2.41 -4.132E+03 0.0 0.0 0.0 +//!Reverse of NC3H7O2H = NC3H7O + OH computed from forward e*pressions of Healy et al, +OCH2OCHO + OH = HOOCH2OCHO 1.550E+06 2.41 -4.132E+03 0.0 0.0 0.0 +// Removed because RMG doesn't like CH3OC*OO ("forbidden by CO3.") +//CH2OCHO + CH3O = CH3OC*OO + CH3 7E12 0.0 -1000 0.0 0.0 0.0 +CH3OCO + CH3O = OCH2OCHO + CH3 7E12 0.0 -1000 0.0 0.0 0.0 +// Removed because RMG doesn't like CH3OC*OO ("forbidden by CO3.") +//CO2 + CH3O = CH3OC*OO 1.00E+11 0.0 9200.0 0.0 0.0 0.0 +// Removed because RMG doesn't like CH3OC*OOO ("forbidden by CO3") +//CH3OCO + O2 = CH3OC*OOO 4.50E+12 0.0 0.0 0.0 0.0 0.0 +CH2OCHO + O2 = OOCH2OCHO 4.50E+12 0.0 0.0 0.0 0.0 0.0 +// Removed because RMG doesn't like CH3OC*OOO ("forbidden by CO3") +//OOCH2OCHO = HOOCH2OC*O 2.47E11 0.0 28900 0.0 0.0 0.0 +//CH3OC*OOO = CH2OC*OOOH 7.41E11 0.0 28900 0.0 0.0 0.0 +// CFG thinks CH2O2H isn't stable +//CH2O2H+CO2 = HOOCH2OC*O 2.92E6 1.65 36591 0.0 0.0 0.0 +OCH2O2H+CO = HOOCH2OC*O 1.08E7 1.633 5588 0.0 0.0 0.0 +// CFG thinks CH2O2H isn't stable +//OH+CH2O = CH2O2H 2.30E+10 0.0 12900 0.0 0.0 0.0 +//CH2OC*OOOH => CH2O + CO2 + OH 3.801E+18 -1.47 3.736E+04 0.0 0.0 0.0 +//CH2OC*OOOH => CH2O + CO + HO2 3.801E+18 -1.47 3.736E+04 0.0 0.0 0.0 +//CH2OC*OOOH => CYOCH2OC*O + OH 7.50E+10 0.0 15250.0 0.0 0.0 0.0 +//HOOCH2OC*O => CYOCH2OC*O + OH 7.50E+10 0.0 15250.0 0.0 0.0 0.0 +//CH2OC*OOOH + O2 = OOCH2OC*OOOH 4.52E+12 0.0 0.0 0.0 0.0 0.0 +//HOOCH2OC*O + O2 = HOOCH2OC*OOO 7.54E+12 0.0 0.0 0.0 0.0 0.0 +//HOOCH2OC*OOO = O*CHOC*OOOH + OH 2.89E+10 0.0 21863 0.0 0.0 0.0 +//O*CHOC*OOOH => CO2 + OCHO + OH 1.050E+16 0.0 41600.0 0.0 0.0 0.0 +//CYOCH2OC*O + H = CHOOCO + H2 4.800E+08 1.5 2005.0 0.0 0.0 0.0 +//CYOCH2OC*O + OH = CHOOCO + H2O 2.400E+06 2.0 -1192.2 0.0 0.0 0.0 +//CYOCH2OC*O + HO2 = CHOOCO + H2O2 4.000E+12 0.0 12976.7 0.0 0.0 0.0 +OCHO + CO = CHOOCO 1.500E+11 0.0 3000.0 0.0 0.0 0.0 +HCO + CO2 = CHOOCO 1.500E+11 0.0 36730.0 0.0 0.0 0.0 + + diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate/species.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate/species.txt index 81a8939c24..67253fb539 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate/species.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate/species.txt @@ -1,718 +1,959 @@ -AC3H5OOH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 O 0 {1,S} {5,S} -4 C 0 {2,D} -5 O 0 {3,S} +// Species for Dryer / Curran Mechanism +// Edited by CFG + +H +1 H 1 + + +H2 +1 H 0 {2,S} +2 H 0 {1,S} C -1 C 4 +1 C 4 -C2H -1 C 0 {2,T} -2 C 1 {1,T} -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} +CH +1 C 3 + -C2H3 -1 C 0 {2,D} -2 C 1 {1,D} +CH2(S) +1 C 2S -C2H3CHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 O 0 {2,D} -C2H3CO -1 C 0 {2,S} {3,D} -2 C 1 {1,S} {4,D} -3 C 0 {1,D} -4 O 0 {2,D} +CH2 +1 C 2T -C2H3O1-2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {3,S} -3 O 0 {1,S} {2,S} -C2H3OOH -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} +CH3 +1 C 1 -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} -C2H4O1-2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} +CH4 +1 C 0 -C2H4O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 C 1 {1,S} -4 O 0 {2,S} -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +O +1 O 2T -C2H5CHO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} -C2H5CO -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} +OH +1 O 1 -C2H5O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 1 {1,S} -C2H5O2 -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 1 {2,S} +H2O +1 O 0 -C2H5O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 0 {2,S} -C2H5OH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +CO +1 C 2T {2,D} +2 O 0 {1,D} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} -C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 C 1 {1,D} +HCO +1 C 1 {2,D} +2 O 0 {1,D} -C3H3 -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} -C3H4-A -1 C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 0 {1,D} +CH2O +1 C 0 {2,D} +2 O 0 {1,D} -C3H4-P -1 C 0 {2,S} {3,T} -2 C 0 {1,S} -3 C 0 {1,T} -C3H5-A -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 1 {1,S} -C3H5-S -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 1 {2,D} +CH3O +1 C 0 {2,S} +2 O 1 {1,S} -C3H5-T -1 C 0 {3,S} -2 C 0 {3,D} -3 C 1 {1,S} {2,D} -C3H51-2,3OOH -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 O 0 {2,S} {7,S} -5 C 1 {1,S} -6 O 0 {3,S} -7 O 0 {4,S} - -C3H52-1,3OOH -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 O 0 {2,S} {6,S} -5 O 0 {3,S} {7,S} -6 O 0 {4,S} -7 O 0 {5,S} +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} -C3H5O -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 O 1 {2,S} -C3H5OH -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 O 0 {2,S} +CH3OH +1 C 0 {2,S} +2 O 0 {1,S} -C3H6 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} +O2 +1 O 1 {2,S} +2 O 1 {1,S} -C3H6O1-2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} -4 C 0 {1,S} -C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {4,S} -4 C 0 {2,S} {3,S} +HO2 +1 O 1 {2,S} +2 O 0 {1,S} -C3H6OH -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 0 {2,S} -C3H6OOH1-2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 0 {3,S} +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} -C3H6OOH1-2O2 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 O 0 {2,S} {7,S} -5 C 0 {1,S} -6 O 1 {3,S} -7 O 0 {4,S} -C3H6OOH1-3 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 1 {2,S} -5 O 0 {3,S} +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} -C3H6OOH1-3O2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 O 0 {2,S} {6,S} -5 O 0 {3,S} {7,S} -6 O 0 {4,S} -7 O 1 {5,S} +O2CHO +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} -C3H6OOH2-1 -1 C 0 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 1 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} +HO2CHO +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 0 {3,S} -C3H6OOH2-1O2 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 O 0 {2,S} {7,S} -5 C 0 {1,S} -6 O 0 {3,S} -7 O 1 {4,S} +OCHO +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 1 {1,S} -C3H8 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +OCH2O2H +1 O 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} -C3KET12 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {6,D} -3 O 0 {1,S} {5,S} -4 C 0 {1,S} -5 O 0 {3,S} -6 O 0 {2,D} +HOCH2O2 +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} -C3KET13 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 O 0 {2,S} {6,S} -5 O 0 {3,D} -6 O 0 {4,S} +HOCH2O2H +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 0 {1,S} {4,S} +4 O 0 {3,S} -C3KET21 -1 C 0 {2,S} {4,S} {5,D} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 C 0 {1,S} -5 O 0 {1,D} -6 O 0 {3,S} +HOCH2O +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 1 {1,S} -C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} -4 C 0 {2,T} +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} -C4H3-I -1 C 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 1 {2,S} {4,D} -4 C 0 {3,D} +CH3O2 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 1 {2,S} -C4H3-N -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,D} -3 C 0 {1,T} -4 C 1 {2,D} +CH3O2H +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} -C4H4 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} {4,T} -4 C 0 {3,T} +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} -C4H8-1 -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} -CC3H4 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,D} -3 C 0 {1,S} {2,D} +HCOOH +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} -CH -1 C 3 +CH2CO +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -CH2 -1 C 2T +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} -CH2(S) -1 C 2S +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} -CH2CCH2OH -1 C 1 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 O 0 {2,S} +C2H5O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 1 {2,S} -CH2CHO -1 C 0 {2,S} {3,D} -2 C 1 {1,S} -3 O 0 {1,D} +C2H5O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 1 {3,S} -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +C2H5O2H +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} -CH2O -1 C 0 {2,D} -2 O 0 {1,D} +CH3CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} -CH2OCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 1 {2,S} -5 O 0 {3,S} -CH2OCHO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 1 {1,S} -4 O 0 {2,D} +C2H4O1-2 +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} -CH3 -1 C 1 +//CH2CHOH +//1 C 0 {2,D} +//2 C 0 {1,D} {3,S} +//3 O 0 {2,S} -CH3CHCO -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -CH3CHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} -3 O 0 {1,D} +C2H4O2H +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + +C2H3O1-2 +1 C 1 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} + CH3CO -1 C 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +1 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 C 0 {1,S} -CH3CO2 -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} -3 O 0 {1,D} -4 O 1 {1,S} +CH2CHO +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} CH3CO3 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,D} -3 O 0 {2,S} {5,S} -4 O 0 {2,D} -5 O 1 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 O 1 {4,S} CH3CO3H -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,D} -5 O 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} -CH3COCH2 -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 0 {1,S} -4 C 1 {1,S} +CH3CO2 +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 1 {2,S} -CH3COCH2O -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,D} -4 C 0 {1,S} -5 O 1 {2,S} +HCCO +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} + +HCCOH +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 O 0 {2,S} + +C2H +1 C 1 {2,T} +2 C 0 {1,T} + +PC2H4OH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} + + +SC2H4OH +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 O 0 {2,S} + +C2H5OH +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} + +O2C2H4OH +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} + +CH3COCH3 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} + +CH3COCH2 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 1 {2,S} CH3COCH2O2 -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 C 0 {1,S} -6 O 1 {3,S} +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 1 {5,S} + CH3COCH2O2H -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 C 0 {1,S} -6 O 0 {3,S} +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} -CH3COCH3 -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 0 {1,S} -4 C 0 {1,S} +CH3COCH2O +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 1 {4,S} -CH3O -1 C 0 {2,S} -2 O 1 {1,S} +C2H3CHO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -CH3O2 -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +C2H3CO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} -CH3O2H -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +C2H5CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -CH3OCH2 -1 C 0 {3,S} -2 C 1 {3,S} -3 O 0 {1,S} {2,S} +C2H5CO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} -CH3OCH2O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 1 {2,S} +CH3OCH3 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} + +CH3OCH2 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} CH3OCH2O2 -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 1 {3,S} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} + CH3OCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 0 {3,S} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} -CH3OCH3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +CH3OCH2O +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} CH3OCHO -1 C 0 {3,S} -2 C 0 {3,S} {4,D} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -CH3OCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} +CH2OCH2O2H +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} +O2CH2OCH2O2H +1 C 0 {2,S} {6,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {1,S} {7,S} +7 O 1 {6,S} -CH4 -1 C 0 +HO2CH2OCHO +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 C 0 {4,S} {6,D} +6 O 0 {5,D} -CHOOCO -1 C 0 {2,S} {4,D} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} +OCH2OCHO +1 O 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} -CO -1 C 2T {2,D} -2 O 0 {1,D} +HOCH2OCO +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +C3H5-A +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} -H -1 H 1 +C3H6 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} -H2 -1 H 0 {2,S} -2 H 0 {1,S} +NC3H7 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} -H2O -1 O 0 +IC3H7 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} +C3H8 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} -HCCO -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 O 0 {1,D} +NC3H7O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} -HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} -3 O 0 {1,S} +IC3H7O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 1 {2,S} -HCO -1 C 1 {2,D} -2 O 0 {1,D} +NC3H7O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} -HCOOH -1 C 0 {2,S} {3,D} -2 O 0 {1,S} -3 O 0 {1,D} +IC3H7O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 1 {4,S} -HO2 -1 O 0 {2,S} -2 O 1 {1,S} +NC3H7O2H +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} -HO2CH2OCHO -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} -6 O 0 {5,D} +IC3H7O2H +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} -HO2CHO -1 C 0 {2,S} {4,D} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} -4 O 0 {1,D} +C3H5-T +1 C 0 {2,S} +2 C 1 {1,S} {3,D} +3 C 0 {2,D} + +C3H5-S +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 1 {2,D} + +C3H6OH +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} HOC3H6O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 O 0 {2,S} -6 O 1 {3,S} +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 0 {3,S} {6,S} +6 O 1 {5,S} -HOCH2O -1 C 0 {2,S} {3,S} -2 O 0 {1,S} -3 O 1 {1,S} +C3H4-A +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} -HOCH2O2 -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} -4 O 1 {2,S} +CH3CHCO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,D} +4 O 0 {3,D} -HOCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} -4 O 0 {2,S} -HOCH2OCO -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} +C4H8-1 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} -HOOCH2OC*O -1 O 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} +C3H4-P +1 C 0 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} -HOOCH2OCHO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 O 0 {2,S} {6,S} -5 O 0 {3,D} -6 O 0 {4,S} +C3H5O +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} -IC3H7 -1 C 1 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +C3H3 +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 1 {2,D} -IC3H7O -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 O 1 {1,S} +CC3H4 +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,D} +3 C 0 {1,S} {2,D} -IC3H7O2 -1 C 0 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 1 {2,S} +// mechanism is not clear about C3H2 -- CFG +// Mike suggests *CH=C=CH* +C3H2 +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 C 1 {2,D} -IC3H7O2H -1 C 0 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} +C4H2 +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -NC3H7 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} -3 C 0 {1,S} +C4H3-I +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 1 {2,S} {4,D} +4 C 0 {3,D} -NC3H7O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 1 {2,S} +C4H3-N +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,D} +4 C 1 {3,D} -NC3H7O2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 1 {3,S} +C4H4 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -NC3H7O2H -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 0 {3,S} +C3H6OOH1-3 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} -O -1 O 2T +C3H6OOH1-2 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} -O2 -1 O 1 {2,S} -2 O 1 {1,S} +C3H6OOH2-1 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} -O2C2H4OH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 O 0 {2,S} -5 O 1 {3,S} +// CFG thinks they mean propene-oxide +C3H6O1-2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {4,S} +4 O 0 {2,S} {3,S} -O2CH2OCH2O2H -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {4,S} -4 O 0 {3,S} {6,S} -5 O 0 {2,S} {7,S} -6 O 0 {4,S} -7 O 1 {5,S} -O2CHO -1 C 0 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} +//CFG thinks they mean oxetane +C3H6O1-3 +1 O 0 {2,S} {3,S} +2 C 0 {1,S} {4,S} +3 C 0 {1,S} {4,S} +4 C 0 {2,S} {3,S} -OCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 1 {1,S} -4 O 0 {2,S} -OCH2OCHO -1 C 0 {3,S} {4,S} -2 C 0 {3,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 1 {1,S} -5 O 0 {2,D} +C2H3OOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} -OCHO -1 C 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +C3H6OOH1-3O2 +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 1 {6,S} -OH -1 O 1 + +C3H6OOH1-2O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} + + +C3H6OOH2-1O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} + + +HOOCH2CHCH2OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 0 {6,S} + + +CH2CHOOHCH2OOH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} + +C3KET13 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} + +C3KET12 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {6,D} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} +6 O 0 {3,D} + +C3KET21 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,D} +3 C 0 {2,S} {5,S} +4 O 0 {2,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} + +C3H51-2,3OOH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} + +AC3H5OOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} + +C3H52-1,3OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 0 {6,S} + + + +C2H3OOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + +C3H6OOH1-3O2 +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 1 {6,S} + + +C3H6OOH1-2O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} + + +C3H6OOH2-1O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} + + +HOOCH2CHCH2OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 0 {6,S} + + +CH2CHOOHCH2OOH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} + +C3KET13 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} + +C3KET12 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {6,D} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} +6 O 0 {3,D} + +C3KET21 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,D} +3 C 0 {2,S} {5,S} +4 O 0 {2,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} + +C3H51-2,3OOH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} + +AC3H5OOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} + +C3H52-1,3OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 0 {6,S} + +// CFG thinks they mean allyl-alcohol +C3H5OH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + +CH2CCH2OH +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + +CH2OCHO +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +CH3OCO +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} + +// RMG does not like this: "forbidden by CO3." so removing for now -- RHW +// CH3OC*OO +// 1 C 0 {2,S} +// 2 O 0 {1,S} {3,S} +// 3 C 0 {2,S} {4,D} {5,S} +// 4 O 0 {3,D} +// 5 O 1 {3,S} + +// RMG does not like this: "forbidden by CO3" so removing for now -- RHW +//CH3OC*OOO +//1 C 0 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,D} {5,S} +//4 O 0 {3,D} +//5 O 0 {3,S} {6,S} +//6 O 1 {5,S} + +// RMG does not like this: "forbidden by CO3" so removing for now -- RHW +//CH3OC*OOOH +//1 C 0 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,D} {5,S} +//4 O 0 {3,D} +//5 O 0 {3,S} {6,S} +//6 O 0 {5,S} + +HOOCH2OCHO +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} OOCH2OCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 1 {5,S} -PC2H4OH -1 C 0 {2,S} {3,S} -2 C 1 {1,S} -3 O 0 {1,S} +HOOCH2OC*O +1 O 0 {2,D} +2 C 1 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} + +// RMG does not like this: "forbidden by CO3" so removing for now -- RHW +//CH2OC*OOOH +//1 C 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,D} {5,S} +//4 O 0 {3,D} +//5 O 0 {3,S} {6,S} +//6 O 0 {5,S} +// +//CYOCH2OC*O +//1 C 0 {2,S} {4,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,S} {5,D} +//4 O 0 {1,S} {3,S} +//5 O 0 {3,D} +// +//OOCH2OC*OOOH +//1 O 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,S} +//4 O 0 {3,S} {5,S} +//5 C 0 {4,S} {6,D} {7,S} +//6 O 0 {5,D} +//7 O 0 {5,S} {8,S} +//8 O 0 {7,S} +// +//HOOCH2OC*OOO +//1 O 0 {2,D} +//2 C 0 {1,D} {3,S} {7,S} +//3 O 0 {2,S} {4,S} +//4 C 0 {3,S} {5,S} +//5 O 0 {4,S} {6,S} +//6 O 0 {5,S} +//7 O 0 {2,S} {8,S} +//8 O 1 {7,S} +// +//O*CHOC*OOOH +//1 O 0 {2,D} +//2 C 0 {1,D} {3,S} {6,S} +//3 O 0 {2,S} {4,S} +//4 C 0 {3,S} {5,D} +//5 O 0 {4,D} +//6 O 0 {2,S} {7,S} +//7 O 0 {6,S} -SC2H4OH -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 O 0 {2,S} +CHOOCO +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/pdepreactions.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/pdepreactions.txt index fcf5779d8d..29059f42f5 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/pdepreactions.txt @@ -1,25 +1,34 @@ +// Methylformate oxidation and pyrolysis submechanism from: +// +// S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran +// Methyl formate oxidation: Speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model +// International Journal of Chemical Kinetics, 2010 +// DOI: 10.1002/kin.20512 +// URL: http://dx.doi.org/10.1002/kin.20512 +// +// Transcribed for RMG by Shamel Merchant on 22 July 2010 + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -CH3OCHO (+M) <=> CH3OH + CO (+M) 2.000e+13 0.000 60000.00 0 0 0 - LOW / 2.400e+59 -11.800 71400.00/ - TROE / 0.2390 5.6e+02 8.4e+09 8.2e+09/ - -CH3OCHO (+M) <=> CH4 + CO2 (+M) 1.500e+12 0.000 59700.00 0 0 0 - LOW / 5.630e+61 -12.790 71100.00/ - TROE / 0.1790 3.6e+02 9.9e+09 3.3e+09/ +CH3OCHO (+M) <=> CH3OH + CO (+M) 2.00E+13 0.0 60000 0.0 0.0 0.0 + LOW / 2.40E+59 -11.80 71400/ + TROE/ .239 5.551E+02 8.43E+09 8.21E+09 / -CH3OCHO (+M) <=> CH2O + CH2O (+M) 1.000e+12 0.000 60500.00 0 0 0 - LOW / 1.550e+57 -11.570 71700.00/ - TROE / 0.7810 6.5e+09 6.2e+02 6.7e+09/ +CH3OCHO (+M) <=> CH4 + CO2 (+M) 1.50E+12 0.0 59700 0.0 0.0 0.0 + LOW / 5.63E+61 -12.79 71100/ + TROE/ .179 3.575E+02 9.918E+09 3.28E+09 / -CH3OCHO (+M) <=> CH3 + OCHO (+M) 2.170e+24 -2.400 92600.00 0 0 0 - LOW / 5.710e+47 -8.430 98490.00/ - TROE / 0.0000 4.7e+03 9.3e+09 1.8e+09/ +CH3OCHO (+M) <=> CH2O + CH2O (+M) 1.00E+12 0.0 60500 0.0 0.0 0.0 + LOW / 1.55E+57 -11.57 71700/ + TROE/ .781 6.49E+09 6.18E+02 6.71E+09 / -CH3OCHO (+M) <=> CH3O + HCO (+M) 4.180e+16 0.000 97400.00 0 0 0 - LOW / 5.270e+63 -12.300 109180.00/ - TROE / 0.8940 7.5e+09 6.5e+02 6.7e+08/ +CH3OCHO (+M) <=> CH3 + OCHO (+M) 2.17E+24 -2.4 92600 0.0 0.0 0.0 + LOW / 5.71E+47 -8.43 98490/ + TROE/ 6.89E-15 4.73E+03 9.33E+09 1.78E+09 / +CH3OCHO (+M) <=> CH3O + HCO (+M) 4.18E+16 0.0 97400 0.0 0.0 0.0 + LOW / 5.27E+63 -1.23E+01 109180/ + TROE/ .894 7.49E+09 6.47E+02 6.69E+08 / diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/reactions.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/reactions.txt index 76b4cf54df..6491717cbc 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/reactions.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/reactions.txt @@ -1,66 +1,76 @@ +// Methylformate oxidation and pyrolysis submechanism from: +// +// S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran +// Methyl formate oxidation: Speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model +// International Journal of Chemical Kinetics, 2010 +// DOI: 10.1002/kin.20512 +// URL: http://dx.doi.org/10.1002/kin.20512 +// +// Transcribed for RMG by Shamel Merchant on 22 July 2010 + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -H + CH2OCHO <=> CH3OCHO 1.000e+08 0.000 0.00 0 0 0 -H + CH3OCO <=> CH3OCHO 1.000e+08 0.000 0.00 0 0 0 -CH3OCHO + H <=> CH2OCHO + H2 6.650e-01 2.500 6494.00 0 0 0 -CH3OCHO + OH <=> CH2OCHO + H2O 8.860e+06 0.100 3340.00 0 0 0 -CH3OCHO + CH3 <=> CH2OCHO + CH4 2.910e-07 3.700 6823.00 0 0 0 -CH3OCHO + HO2 <=> CH2OCHO + H2O2 5.660e-02 2.400 16594.00 0 0 0 -CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H 5.660e-02 2.400 16594.00 0 0 0 -CH3OCHO + CH3O <=> CH2OCHO + CH3OH 4.590e+03 0.500 4823.00 0 0 0 -CH3OCHO + O <=> CH2OCHO + OH 8.840e-01 2.400 4593.00 0 0 0 -CH3OCHO + O2 <=> CH2OCHO + HO2 1.530e+07 0.100 51749.00 0 0 0 -CH3OCHO + HCO <=> CH2OCHO + CH2O 1.020e-01 2.500 18430.00 0 0 0 -CH3OCHO + OCHO <=> CH2OCHO + HCOOH 5.660e-02 2.400 16594.00 0 0 0 -CH3OCHO + C2H5 <=> CH2OCHO + C2H6 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + C2H3 <=> CH2OCHO + C2H4 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + H <=> CH3OCO + H2 2.580e-01 2.500 5736.00 0 0 0 -CH3OCHO + OH <=> CH3OCO + H2O 1.220e+10 -1.000 4946.00 0 0 0 -CH3OCHO + CH3 <=> CH3OCO + CH4 9.210e-08 3.700 6052.00 0 0 0 -CH3OCHO + HO2 <=> CH3OCO + H2O2 1.570e-01 2.200 16544.00 0 0 0 -CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H 1.570e-01 2.200 16544.00 0 0 0 -CH3OCHO + CH3O <=> CH3OCO + CH3OH 5.270e+03 0.800 2912.00 0 0 0 -CH3OCHO + O <=> CH3OCO + OH 2.450e-01 2.500 4047.00 0 0 0 -CH3OCHO + O2 <=> CH3OCO + HO2 3.850e+06 0.100 50759.00 0 0 0 -CH3OCHO + OCHO <=> CH3OCO + HCOOH 1.570e-01 2.200 16544.00 0 0 0 -CH3OCHO + HCO <=> CH3OCO + CH2O 5.400e+00 1.900 17010.00 0 0 0 -CH3OCHO + C2H5 <=> CH3OCO + C2H6 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + C2H3 <=> CH3OCO + C2H4 1.000e+05 0.000 10400.00 0 0 0 -CH3 + CO2 <=> CH3OCO 4.760e+01 1.500 34700.00 0 0 0 -CH3O + CO <=> CH3OCO 1.550e+00 2.000 5730.00 0 0 0 -CH2OCHO <=> CH3OCO 2.620e+11 0.000 38178.00 0 0 0 -CH2O + HCO <=> CH2OCHO 3.890e+05 0.000 22000.00 0 0 0 -CH3OCO + CH3OCHO <=> CH3OCHO + CH2OCHO 3.000e+05 0.000 10400.00 0 0 0 -CH3 + CH2OCHO <=> CH3CH2OCHO 3.000e+07 0.000 0.00 0 0 0 -CH3 + CH3OCO <=> CH3CO2CH3 3.000e+07 0.000 0.00 0 0 0 -CH2OCHO + HO2 <=> HO2CH2OCHO 7.000e+06 0.000 -1000.00 0 0 0 -CH3OCO + HO2 <=> CH3OCOO2H 7.000e+06 0.000 -1000.00 0 0 0 -OCH2OCHO + OH <=> HO2CH2OCHO 1.550e+00 2.410 -4132.00 0 0 0 -CH3OCOO + OH <=> CH3OCOO2H 1.550e+00 2.410 -4132.00 0 0 0 -CO2 + CH3O <=> CH3OCOO 1.000e+05 0.000 9200.00 0 0 0 -CH2O + OCHO <=> OCH2OCHO 3.890e+05 0.000 2500.00 0 0 0 -CH3OCO + O2 <=> CH3OCOOO 4.520e+06 0.000 0.00 0 0 0 -CH2OCHO + O2 <=> OOCH2OCHO 4.520e+06 0.000 0.00 0 0 0 -OOCH2OCHO <=> HOOCH2OCO 2.470e+11 0.000 28900.00 0 0 0 -CH3OCOOO <=> CH2OCOOOH 7.410e+11 0.000 28900.00 0 0 0 -CH2O2H + CO2 <=> HOOCH2OCO 2.920e+00 1.600 36591.00 0 0 0 -OCH2O2H + CO <=> HOOCH2OCO 1.080e+01 1.600 5588.00 0 0 0 -OH + CH2O <=> CH2O2H 2.300e+04 0.000 12900.00 0 0 0 -OCH2O2H <=> CH2O + HO2 1.270e+18 -1.800 10460.00 0 0 0 -CH2OCOOOH <=> CH2O + CO2 + OH 3.800e+18 -1.500 37360.00 0 0 0 -CH2OCOOOH <=> CH2O + CO + HO2 3.800e+18 -1.500 37360.00 0 0 0 -CH2OCOOOH <=> cyOCH2OCO + OH 7.500e+10 0.000 15250.00 0 0 0 -HOOCH2OCO <=> cyOCH2OCO + OH 7.500e+10 0.000 15250.00 0 0 0 -CH2OCOOOH + O2 <=> OOCH2OCOOOH 4.520e+06 0.000 0.00 0 0 0 -HOOCH2OCO + O2 <=> HOOCH2OCOOO 4.520e+06 0.000 0.00 0 0 0 -OOCH2OCOOOH <=> OCHOCOOOH + OH 2.890e+10 0.000 21863.00 0 0 0 -HOOCH2OCOOO <=> OCHOCOOOH + OH 2.480e+11 0.000 20900.00 0 0 0 -OCHOCOOOH <=> CO2 + OCHO + OH 1.050e+16 0.000 41600.00 0 0 0 -cyOCH2OCO + H <=> CHOOCO + H2 4.800e+02 1.500 2005.00 0 0 0 -cyOCH2OCO + OH <=> CHOOCO + H2O 2.400e+00 2.000 -1192.00 0 0 0 -cyOCH2OCO + HO2 <=> CHOOCO + H2O2 4.000e+06 0.000 12976.00 0 0 0 -OCHO + CO <=> CHOOCO 1.080e+01 1.600 5588.00 0 0 0 -HCO + CO2 <=> CHOOCO 2.920e+00 1.600 36591.00 0 0 0 +H + CH2OCHO <=> CH3OCHO 1.00E+14 0.0 0.0 0.0 0.0 0.0 +H + CH3OCO <=> CH3OCHO 1.00E+14 0.0 0.0 0.0 0.0 0.0 +CH3OCHO + H <=> CH2OCHO + H2 6.65E+05 2.5 6494 0.0 0.0 0.0 +CH3OCHO + OH <=> CH2OCHO + H2O 8.86E+12 0.1 3340 0.0 0.0 0.0 +CH3OCHO + CH3 <=> CH2OCHO + CH4 2.91E-01 3.7 6823 0.0 0.0 0.0 +CH3OCHO + HO2 <=> CH2OCHO + H2O2 5.66E+04 2.4 16594 0.0 0.0 0.0 +CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H 5.66E+04 2.4 16594 0.0 0.0 0.0 +CH3OCHO + CH3O <=> CH2OCHO + CH3OH 4.59E+09 0.5 4823 0.0 0.0 0.0 +CH3OCHO + O <=> CH2OCHO + OH 8.84E+05 2.4 4593 0.0 0.0 0.0 +CH3OCHO + O2 <=> CH2OCHO + HO2 1.53E+13 0.1 51749 0.0 0.0 0.0 +CH3OCHO + HCO <=> CH2OCHO + CH2O 1.02E+05 2.5 18430 0.0 0.0 0.0 +CH3OCHO + OCHO <=> CH2OCHO + HCOOH 5.66E+04 2.4 16594 0.0 0.0 0.0 +CH3OCHO + C2H5 <=> CH2OCHO + C2H6 1.00E+11 0.0 10400 0.0 0.0 0.0 +CH3OCHO + C2H3 <=> CH2OCHO + C2H4 1.00E+11 0.0 10400 0.0 0.0 0.0 +CH3OCHO + H <=> CH3OCO + H2 2.58E+05 2.5 5736 0.0 0.0 0.0 +CH3OCHO + OH <=> CH3OCO + H2O 1.22E+16 -1.0 4946 0.0 0.0 0.0 +CH3OCHO + CH3 <=> CH3OCO + CH4 9.21E-02 3.7 6052 0.0 0.0 0.0 +CH3OCHO + HO2 <=> CH3OCO + H2O2 1.57E+05 2.2 16544 0.0 0.0 0.0 +CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H 1.57E+05 2.2 16544 0.0 0.0 0.0 +CH3OCHO + CH3O <=> CH3OCO + CH3OH 5.27E+09 0.8 2912 0.0 0.0 0.0 +CH3OCHO + O <=> CH3OCO + OH 2.45E+05 2.5 4047 0.0 0.0 0.0 +CH3OCHO + O2 <=> CH3OCO + HO2 3.85E+12 0.1 50759 0.0 0.0 0.0 +CH3OCHO + OCHO <=> CH3OCO + HCOOH 1.57E+05 2.2 16544 0.0 0.0 0.0 +CH3OCHO + HCO <=> CH3OCO + CH2O 5.40E+06 1.9 17010 0.0 0.0 0.0 +CH3OCHO + C2H5 <=> CH3OCO + C2H6 1.00E+11 0.0 10400 0.0 0.0 0.0 +CH3OCHO + C2H3 <=> CH3OCO + C2H4 1.00E+11 0.0 10400 0.0 0.0 0.0 +CH3 + CO2 <=> CH3OCO 4.76E+07 1.5 34700 0.0 0.0 0.0 +CH3O + CO <=> CH3OCO 1.55E+06 2.0 5730 0.0 0.0 0.0 +CH2OCHO <=> CH3OCO 2.62E+11 0.0 38178 0.0 0.0 0.0 +CH2O + HCO <=> CH2OCHO 3.89E+11 0.0 22000 0.0 0.0 0.0 +CH3OCO + CH3OCHO <=> CH3OCHO + CH2OCHO 3.00E+11 0.0 10400 0.0 0.0 0.0 +CH3 + CH2OCHO <=> CH3CH2OCHO 3.00E+13 0.0 0.0 0.0 0.0 0.0 +CH3 + CH3OCO <=> CH3CO2CH3 3.00E+13 0.0 0.0 0.0 0.0 0.0 +CH2OCHO + HO2 <=> HO2CH2OCHO 7.00E+12 0.0 -1000 0.0 0.0 0.0 +CH3OCO + HO2 <=> CH3OCOO2H 7.00E+12 0.0 -1000 0.0 0.0 0.0 +OCH2OCHO + OH <=> HO2CH2OCHO 1.55E+06 2.41 -4132 0.0 0.0 0.0 +CH3OCOO + OH <=> CH3OCOO2H 1.55E+06 2.41 -4132 0.0 0.0 0.0 +CO2 + CH3O <=> CH3OCOO 1.00E+11 0.0 9200 0.0 0.0 0.0 +CH2O + OCHO <=> OCH2OCHO 3.89E+11 0.0 2500 0.0 0.0 0.0 +CH3OCO + O2 <=> CH3OCOOO 4.52E+12 0.0 0.0 0.0 0.0 0.0 +CH2OCHO + O2 <=> OOCH2OCHO 4.52E+12 0.0 0.0 0.0 0.0 0.0 +OOCH2OCHO <=> HOOCH2OCO 2.47E+11 0.0 28900 0.0 0.0 0.0 +CH3OCOOO <=> CH2OCOOOH 7.41E+11 0.0 28900 0.0 0.0 0.0 +CH2O2H + CO2 <=> HOOCH2OCO 2.92E+06 1.6 36591 0.0 0.0 0.0 +OCH2O2H + CO <=> HOOCH2OCO 1.08E+07 1.6 5588 0.0 0.0 0.0 +OH + CH2O <=> CH2O2H 2.30E+10 0.0 12900 0.0 0.0 0.0 +OCH2O2H <=> CH2O + HO2 1.27E+18 -1.8 10460 0.0 0.0 0.0 +CH2OCOOOH <=> CH2O + CO2 + OH 3.80E+18 -1.5 37360 0.0 0.0 0.0 +CH2OCOOOH <=> CH2O + CO + HO2 3.80E+18 -1.5 37360 0.0 0.0 0.0 +CH2OCOOOH <=> cyOCH2OCO + OH 7.50E+10 0.0 15250 0.0 0.0 0.0 +HOOCH2OCO <=> cyOCH2OCO + OH 7.50E+10 0.0 15250 0.0 0.0 0.0 +CH2OCOOOH + O2 <=> OOCH2OCOOOH 4.52E+12 0.0 0.0 0.0 0.0 0.0 +HOOCH2OCO + O2 <=> HOOCH2OCOOO 4.52E+12 0.0 0.0 0.0 0.0 0.0 +OOCH2OCOOOH <=> OCHOCOOOH + OH 2.89E+10 0.0 21863 0.0 0.0 0.0 +HOOCH2OCOOO <=> OCHOCOOOH + OH 2.48E+11 0.0 20900 0.0 0.0 0.0 +OCHOCOOOH <=> CO2 + OCHO + OH 1.05E+16 0.0 41600 0.0 0.0 0.0 +cyOCH2OCO + H <=> CHOOCO + H2 4.80E+08 1.5 2005 0.0 0.0 0.0 +cyOCH2OCO + OH <=> CHOOCO + H2O 2.40E+06 2.0 -1192 0.0 0.0 0.0 +cyOCH2OCO + HO2 <=> CHOOCO + H2O2 4.00E+12 0.0 12976 0.0 0.0 0.0 +OCHO + CO <=> CHOOCO 1.08E+07 1.6 5588 0.0 0.0 0.0 +HCO + CO2 <=> CHOOCO 2.92E+06 1.6 36591 0.0 0.0 0.0 diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species.txt index 9973137227..e83336f98b 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species.txt @@ -1,243 +1,253 @@ -C2H3 -1 C 1 {2,D} -2 C 0 {1,D} - -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} - -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} - -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} - -CH2O -1 C 0 {2,D} -2 O 0 {1,D} - -CH2O2H -1 O 0 {2,S} {3,S} -2 C 1 {1,S} -3 O 0 {1,S} - -CH2OCHO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 1 {1,S} -4 O 0 {2,D} - -CH2OCOOOH -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,D} -5 C 1 {2,S} -6 O 0 {3,S} - -CH3 -1 C 1 - -CH3CH2OCHO -1 C 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} -5 C 0 {1,S} - -CH3CO2CH3 -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} {5,S} -4 O 0 {3,D} -5 C 0 {3,S} - -CH3O -1 C 0 {2,S} -2 O 1 {1,S} - -CH3O2 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 1 {1,S} - -CH3O2H -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} - -CH3OCHO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} - -CH3OCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} - -CH3OCOO -1 C 0 {2,S} {3,D} {4,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,D} -4 O 1 {1,S} -5 C 0 {2,S} - -CH3OCOO2H -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,D} -5 C 0 {2,S} -6 O 0 {3,S} - -CH3OCOOO -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,D} -5 C 0 {2,S} -6 O 1 {3,S} - -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} - -CH4 -1 C 0 - -CHOOCO -1 C 0 {2,S} {3,S} {5,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {4,S} -4 C 1 {2,S} {3,S} -5 O 0 {1,D} - -CO -1 C 2T {2,D} -2 O 0 {1,D} - -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} - -H -1 H 1 - -H2 -1 H 0 {2,S} -2 H 0 {1,S} - -H2O -1 O 0 - -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} - -HCO -1 C 1 {2,D} -2 O 0 {1,D} - -HCOOH -1 C 0 {2,S} {3,D} -2 O 0 {1,S} -3 O 0 {1,D} - -HO2 -1 O 0 {2,S} -2 O 1 {1,S} - -HO2CH2OCHO -1 C 0 {2,S} {4,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {5,D} -4 O 0 {1,S} {6,S} -5 O 0 {3,D} -6 O 0 {4,S} - -HOOCH2OCO -1 C 0 {2,S} {4,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,S} {6,S} -5 O 0 {3,D} -6 O 0 {4,S} - -HOOCH2OCOOO -1 C 0 {2,S} {4,S} {6,D} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {5,S} -4 O 0 {1,S} {7,S} -5 O 0 {3,S} {8,S} -6 O 0 {1,D} -7 O 1 {4,S} -8 O 0 {5,S} - -O -1 O 2T - -O2 -1 O 1 {2,S} -2 O 1 {1,S} - -OCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 1 {1,S} -4 O 0 {2,S} - -OCH2OCHO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {4,D} -4 O 0 {3,D} -5 O 1 {2,S} - -OCHO -1 C 0 {2,S} {3,D} -2 O 1 {1,S} -3 O 0 {1,D} - -OCHOCOOOH -1 C 0 {2,S} {3,S} {5,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 C 0 {2,S} {7,D} -5 O 0 {1,D} -6 O 0 {3,S} -7 O 0 {4,D} - -OH -1 O 1 - -OOCH2OCHO -1 C 0 {2,S} {4,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {5,D} -4 O 0 {1,S} {6,S} -5 O 0 {3,D} -6 O 1 {4,S} - -OOCH2OCOOOH -1 C 0 {2,S} {4,S} {6,D} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {5,S} -4 O 0 {1,S} {7,S} -5 O 0 {3,S} {8,S} -6 O 0 {1,D} -7 O 0 {4,S} -8 O 1 {5,S} - -cyOCH2OCO -1 C 0 {2,S} {3,S} {5,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {4,S} -4 C 0 {2,S} {3,S} -5 O 0 {1,D} - +// Methylformate oxidation and pyrolysis submechanism from: +// +// S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran +// Methyl formate oxidation: Speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model +// International Journal of Chemical Kinetics, 2010 +// DOI: 10.1002/kin.20512 +// URL: http://dx.doi.org/10.1002/kin.20512 +// +// Transcribed for RMG by Shamel Merchant on 22 July 2010 + + +CH3OH +1 C 0 {2,S} +2 O 0 {1,S} + +CO +1 C 2T {2,D} +2 O 0 {1,D} + +CH4 +1 C 0 + +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +CH2O +1 C 0 {2,D} +2 O 0 {1,D} + +CH3 +1 C 1 + +CH3O +1 C 0 {2,S} +2 O 1 {1,S} + +HCO +1 C 1 {2,D} +2 O 0 {1,D} + +H +1 H 1 + +H2 +1 H 0 + +OH +1 O 1 + +H2O +1 O 0 + +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} + +HO2 +1 O 0 {2,S} +2 O 1 {1,S} + +O +1 O 2T + +O2 +1 O 1 {2,S} +2 O 1 {1,S} + +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} + +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} + +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} + +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} + +CH2O2H +1 O 0 {2,S} {3,S} +2 C 1 {1,S} +3 O 0 {1,S} + +CH2OCHO +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +CH2OCOOOH +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} + +CH3CH2OCHO +1 C 0 {2,S} {5,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} +5 C 0 {1,S} + +CH3CO2CH3 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 C 0 {3,S} + +CH3O2 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 1 {2,S} + +CH3O2H +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} + +CH3OCHO +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +CH3OCO +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} + +CH3OCOO +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 1 {3,S} + +CH3OCOO2H +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} + +CH3OCOOO +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {6,S} +6 O 1 {5,S} + +CHOOCO +1 C 1 {2,S} {5,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {1,S} + +cyOCH2OCO +1 C 0 {2,S} {5,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {1,S} + +HCOOH +1 O 0 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + +HO2CH2OCHO +1 C 0 {2,S} {5,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} +5 O 0 {1,S} {6,S} +6 O 0 {5,S} + +HOOCH2OCO +1 C 0 {2,S} {5,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} +5 O 0 {1,S} {6,S} +6 O 0 {5,S} + +HOOCH2OCOOO +1 C 0 {2,S} {5,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {7,S} +4 O 0 {3,D} +5 O 0 {1,S} {6,S} +6 O 0 {5,S} +7 O 0 {3,S} {8,S} +8 O 1 {7,S} + +OCH2O2H +1 O 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + +OCH2OCHO +1 C 0 {2,S} {5,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} +5 O 1 {1,S} + +OCHO +1 O 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + +OCHOCOOOH +1 C 0 {2,S} {5,D} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {6,S} +4 O 0 {3,D} +5 O 0 {1,D} +6 O 0 {3,S} {7,S} +7 O 0 {6,S} + +OOCH2OCHO +1 C 0 {2,S} {5,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} +5 O 0 {1,S} {6,S} +6 O 1 {5,S} + +OOCH2OCOOOH +1 C 0 {2,S} {7,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} +7 O 0 {1,S} {8,S} +8 O 1 {7,S} + diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2O2H.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2O2H.mol index 1f62568807..f361c12635 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2O2H.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2O2H.mol @@ -1,11 +1,11 @@ - - ACD/Labs07221005082D - - 3 2 0 0 0 0 0 0 0 0 2 V2000 - 28.4177 -16.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7477 -16.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.7527 -15.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 -M RAD 1 2 2 -M END + + ACD/Labs07221005082D + + 3 2 0 0 0 0 0 0 0 0 2 V2000 + 28.4177 -16.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7477 -16.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.7527 -15.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 +M RAD 1 2 2 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2OCHO.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2OCHO.mol index c76a2f9407..9a41017e34 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2OCHO.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2OCHO.mol @@ -1,13 +1,13 @@ - - ACD/Labs07211022532D - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 26.4227 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.7527 -4.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.4177 -5.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7477 -5.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 -M RAD 1 1 2 -M END + + ACD/Labs07211022532D + + 4 3 0 0 0 0 0 0 0 0 2 V2000 + 26.4227 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.7527 -4.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4177 -5.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7477 -5.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 +M RAD 1 1 2 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2OCOOOH.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2OCOOOH.mol index 569cc4bc55..746581f9f7 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2OCOOOH.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH2OCOOOH.mol @@ -1,17 +1,17 @@ - - ACD/Labs07221005142D - - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 26.5557 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.8857 -4.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5507 -5.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8807 -5.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.8857 -7.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5557 -7.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 5 6 1 0 0 0 0 -M RAD 1 1 2 -M END + + ACD/Labs07221005142D + + 6 5 0 0 0 0 0 0 0 0 2 V2000 + 26.5557 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8857 -4.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5507 -5.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8807 -5.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8857 -7.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 26.5557 -7.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 1 0 0 0 0 +M RAD 1 1 2 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH3CH2OCHO.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH3CH2OCHO.mol index 37c5fa2710..6a7f414c2a 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH3CH2OCHO.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH3CH2OCHO.mol @@ -1,14 +1,14 @@ - - ACD/Labs07211023432D - - 5 4 0 0 0 0 0 0 0 0 1 V2000 - 27.0655 -4.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3955 -4.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0605 -6.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3905 -6.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4005 -3.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 -M END + + ACD/Labs07211023432D + + 5 4 0 0 0 0 0 0 0 0 1 V2000 + 27.0655 -4.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3955 -4.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0605 -6.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3905 -6.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4005 -3.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 1 5 1 0 0 0 0 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH3CO2CH3.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH3CO2CH3.mol index ac48a69269..a855ffa2b9 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH3CO2CH3.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/CH3CO2CH3.mol @@ -1,14 +1,14 @@ - 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27.0655 -4.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3955 -4.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0605 -6.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3905 -6.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4005 -3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0705 -3.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 5 6 1 0 0 0 0 -M END + + ACD/Labs07211023472D + + 6 5 0 0 0 0 0 0 0 0 1 V2000 + 27.0655 -4.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3955 -4.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0605 -6.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3905 -6.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4005 -3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0705 -3.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 1 0 0 0 0 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/HOOCH2OCO.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/HOOCH2OCO.mol index b404364c47..fed05d4f0a 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/HOOCH2OCO.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/HOOCH2OCO.mol @@ -1,17 +1,17 @@ - - ACD/Labs07221004532D - - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 27.8857 -5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2157 -5.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8807 -7.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2107 -7.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.2207 -4.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8907 -4.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 5 6 1 0 0 0 0 -M RAD 1 3 2 -M END + + ACD/Labs07221004532D + + 6 5 0 0 0 0 0 0 0 0 2 V2000 + 27.8857 -5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2157 -5.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8807 -7.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2107 -7.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2207 -4.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 25.8907 -4.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 1 0 0 0 0 +M RAD 1 3 2 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/HOOCH2OCOOO.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/HOOCH2OCOOO.mol index 567a02c9d1..f642da2443 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/HOOCH2OCOOO.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/HOOCH2OCOOO.mol @@ -1,21 +1,21 @@ - - ACD/Labs07221005232D - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 27.8857 -5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2157 -5.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8807 -7.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2107 -7.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.2207 -4.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8907 -4.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2157 -8.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.8857 -8.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 7 8 1 0 0 0 0 -M RAD 1 8 2 -M END + + ACD/Labs07221005232D + + 8 7 0 0 0 0 0 0 0 0 2 V2000 + 27.8857 -5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2157 -5.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8807 -7.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2107 -7.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2207 -4.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 25.8907 -4.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2157 -8.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8857 -8.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 7 8 1 0 0 0 0 +M RAD 1 8 2 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCH2O2H.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCH2O2H.mol index c32f9da587..1c30a143bc 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCH2O2H.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCH2O2H.mol @@ -1,13 +1,13 @@ - - ACD/Labs07221005132D - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 27.5753 -17.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9053 -17.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.5703 -18.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9003 -18.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 -M RAD 1 1 2 -M END + + ACD/Labs07221005132D + + 4 3 0 0 0 0 0 0 0 0 2 V2000 + 27.5753 -17.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9053 -17.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5703 -18.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9003 -18.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 +M RAD 1 1 2 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCH2OCHO.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCH2OCHO.mol index cb2bfd9417..b8604e2daf 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCH2OCHO.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCH2OCHO.mol @@ -1,15 +1,15 @@ - - ACD/Labs07211023522D - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 27.0655 -4.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3955 -4.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0605 -6.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3905 -6.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4005 -3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 -M RAD 1 5 2 -M END + + ACD/Labs07211023522D + + 5 4 0 0 0 0 0 0 0 0 2 V2000 + 27.0655 -4.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3955 -4.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0605 -6.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3905 -6.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4005 -3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 1 5 1 0 0 0 0 +M RAD 1 5 2 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCHO.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCHO.mol index aa778c8800..c887b4cfe7 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCHO.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCHO.mol @@ -1,11 +1,11 @@ - - ACD/Labs07211022492D - - 3 2 0 0 0 0 0 0 0 0 2 V2000 - 25.1148 -14.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4448 -14.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.1098 -15.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 -M RAD 1 1 2 -M END + + ACD/Labs07211022492D + + 3 2 0 0 0 0 0 0 0 0 2 V2000 + 25.1148 -14.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4448 -14.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1098 -15.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 +M RAD 1 1 2 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCHOCOOOH.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCHOCOOOH.mol index d9b218d1ea..b564cfc8c7 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCHOCOOOH.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OCHOCOOOH.mol @@ -1,18 +1,18 @@ - - ACD/Labs07221005322D - - 7 6 0 0 0 0 0 0 0 0 1 V2000 - 27.8857 -5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2157 -5.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8807 -7.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2107 -7.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.2207 -4.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2157 -8.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.8857 -8.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 6 7 1 0 0 0 0 -M END + + ACD/Labs07221005322D + + 7 6 0 0 0 0 0 0 0 0 1 V2000 + 27.8857 -5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2157 -5.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8807 -7.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2107 -7.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2207 -4.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2157 -8.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8857 -8.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 1 5 2 0 0 0 0 + 3 6 1 0 0 0 0 + 6 7 1 0 0 0 0 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OOCH2OCHO.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OOCH2OCHO.mol index b9bdbd18f5..a57ed8eea5 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OOCH2OCHO.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OOCH2OCHO.mol @@ -1,17 +1,17 @@ - - ACD/Labs07221000092D - - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 27.8857 -5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2157 -5.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8807 -7.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2107 -7.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.2207 -4.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8907 -4.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 5 6 1 0 0 0 0 -M RAD 1 6 2 -M END + + ACD/Labs07221000092D + + 6 5 0 0 0 0 0 0 0 0 2 V2000 + 27.8857 -5.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2157 -5.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8807 -7.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2107 -7.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2207 -4.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 25.8907 -4.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 1 0 0 0 0 +M RAD 1 6 2 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OOCH2OCOOOH.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OOCH2OCOOOH.mol index 22e9ae7427..b7d2593f68 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OOCH2OCOOOH.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/OOCH2OCOOOH.mol @@ -1,21 +1,21 @@ - - ACD/Labs07221005192D - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 27.0655 -4.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3955 -4.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0605 -6.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3905 -6.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3955 -7.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.0655 -7.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4005 -3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0705 -3.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 7 8 1 0 0 0 0 -M RAD 1 8 2 -M END + + ACD/Labs07221005192D + + 8 7 0 0 0 0 0 0 0 0 2 V2000 + 27.0655 -4.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3955 -4.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0605 -6.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3905 -6.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3955 -7.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.0655 -7.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4005 -3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0705 -3.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 7 8 1 0 0 0 0 +M RAD 1 8 2 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/cyOCH2OCO.mol b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/cyOCH2OCO.mol index ed8d07db71..6fb3424ddd 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/cyOCH2OCO.mol +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_2/species_molfiles/cyOCH2OCO.mol @@ -1,15 +1,15 @@ - - ACD/Labs07221005172D - - 5 5 0 0 0 0 0 0 0 0 1 V2000 - 26.6675 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.8193 -4.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.4843 -6.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7689 -6.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.3325 -6.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 1 5 1 0 0 0 0 -M END + + ACD/Labs07221005172D + + 5 5 0 0 0 0 0 0 0 0 1 V2000 + 26.6675 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8193 -4.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4843 -6.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7689 -6.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3325 -6.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 1 5 1 0 0 0 0 +M END diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/pdepreactions.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/pdepreactions.txt index d3795554ca..2206b37bb5 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/pdepreactions.txt @@ -1,314 +1,637 @@ +// MRH + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -H2 + M <=> H + H + M 4.577e+19 -1.400 104380.00 0 0 0 -H2O/12.00/ H2/2.50/ HE/0.00/ CO2/3.80/ CO/1.90/ AR/0.00/ - -O + O + M <=> O2 + M 6.165e+09 -0.500 0.00 0 0 0 -AR/0.00/ H2O/12.00/ H2/2.50/ HE/0.00/ CO2/3.80/ CO/1.90/ - -O + H + M <=> OH + M 4.714e+12 -1.000 0.00 0 0 0 -AR/0.75/ H2O/12.00/ H2/2.50/ HE/0.75/ CO2/3.80/ CO/1.90/ - -H + OH + M <=> H2O + M 3.800e+16 -2.000 0.00 0 0 0 -AR/0.38/ H2O/12.00/ H2/2.50/ HE/0.38/ CO2/3.80/ CO/1.90/ - -H + O2 (+M) <=> HO2 (+M) 1.475e+06 0.600 0.00 0 0 0 -H2/3.00/ HE/1.20/ O2/1.10/ CO2/5.40/ CO/2.70/ H2O/16.00/ - LOW / 9.042e+13 -1.500 492.20/ - TROE / 0.5000 1e-30 1e+30/ - -H2O2 (+M) <=> OH + OH (+M) 2.951e+14 0.000 48430.00 0 0 0 -H2O/12.00/ H2/2.50/ HE/0.64/ CO2/3.80/ CO/1.90/ AR/0.64/ - LOW / 1.202e+17 0.000 45500.00/ - TROE / 0.5000 1e-30 1e+30/ - -CO + O (+M) <=> CO2 (+M) 1.800e+04 0.000 2384.00 0 0 0 -CO/1.90/ H2O/12.00/ H2/2.50/ CO2/3.80/ AR/0.87/ - LOW / 1.550e+18 -2.790 4191.00/ - -HCO + M <=> H + CO + M 4.748e+11 0.659 14874.00 0 0 0 -CO/1.90/ H2O/6.00/ H2/2.50/ CO2/3.80/ - -CH2O + M <=> HCO + H + M 3.300e+39 -6.300 99900.00 0 0 0 -AR/0.70/ CO/1.90/ H2O/12.00/ H2/2.50/ CO2/3.80/ - -CH2O + M <=> CO + H2 + M 3.100e+45 -8.000 97510.00 0 0 0 -CO/1.90/ H2O/12.00/ H2/2.50/ CO2/3.80/ AR/0.70/ - -CH3 + CH3 (+M) <=> C2H6 (+M) 2.277e+09 -0.690 174.86 0 0 0 -CO/2.00/ CO2/3.00/ H2O/5.00/ - LOW / 8.054e+25 -3.750 981.60/ - TROE / 0.0000 5.7e+02 0 1e+30/ - -CH3 + H (+M) <=> CH4 (+M) 1.270e+10 -0.630 383.00 0 0 0 -CO/1.50/ CH4/2.00/ AR/0.70/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 2.477e+27 -4.760 2440.00/ - TROE / 0.7830 74 2.9e+03 7e+03/ - -CH3 + O2 (+M) <=> CH3O2 (+M) 1.006e+02 1.630 0.00 0 0 0 - LOW / 3.816e+25 -4.890 3432.00/ - TROE / 0.0450 8.8e+02 2.5e+09 1.8e+09/ - -OH + CH3 (+M) <=> CH3OH (+M) 2.790e+12 -1.430 1330.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ - LOW / 4.000e+30 -5.920 3140.00/ - TROE / 0.4120 2e+02 5.9e+03 6.4e+03/ - -H + CH2OH (+M) <=> CH3OH (+M) 1.055e+06 0.500 86.00 0 0 0 -CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ - LOW / 4.360e+25 -4.650 5080.00/ - TROE / 0.6000 1e+02 9e+04 1e+04/ - -H + CH3O (+M) <=> CH3OH (+M) 2.430e+06 0.515 50.00 0 0 0 -CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 4.660e+35 -7.440 14080.00/ - TROE / 0.7000 1e+02 9e+04 1e+04/ - -CH2(S) + H2O (+M) <=> CH3OH (+M) 4.820e+11 -1.160 1145.00 0 0 0 -H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ - LOW / 1.880e+32 -6.360 5040.00/ - TROE / 0.6027 2.1e+02 3.9e+03 1e+04/ - -CH2 + H (+M) <=> CH3 (+M) 2.500e+10 -0.800 0.00 0 0 0 -C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ - LOW / 3.200e+21 -3.140 1230.00/ - TROE / 0.6800 78 2e+03 5.6e+03/ - -CH2 + CO (+M) <=> CH2CO (+M) 8.100e+05 0.500 4510.00 0 0 0 -CO/1.50/ CH4/2.00/ AR/0.70/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 2.690e+27 -5.110 7095.00/ - TROE / 0.5907 2.8e+02 1.2e+03 5.2e+03/ - -CH2(S) + M <=> CH2 + M 9.000e+12 0.000 600.00 0 0 0 -H2O/0.00/ CO2/0.00/ AR/0.00/ CO/0.00/ - -C2H5 + H (+M) <=> C2H6 (+M) 5.210e+11 -0.990 1580.00 0 0 0 -C2H6/3.00/ H2/2.00/ H2O/6.00/ AR/0.70/ HE/0.70/ CH4/2.00/ CO/1.50/ CO2/2.00/ - LOW / 1.990e+35 -7.080 6685.00/ - TROE / 0.8420 1.2e+02 2.2e+03 6.9e+03/ - -H + C2H4 (+M) <=> C2H5 (+M) 8.100e+05 0.454 1820.00 0 0 0 -C2H6/3.00/ H2/2.00/ H2O/6.00/ HE/0.70/ CH4/2.00/ AR/0.70/ CO/1.50/ CO2/2.00/ - LOW / 9.000e+35 -7.620 6970.00/ - TROE / 0.9753 2.1e+02 9.8e+02 4.4e+03/ - -CH3CO (+M) <=> CH3 + CO (+M) 3.000e+12 0.000 16720.00 0 0 0 - LOW / 1.200e+15 0.000 12518.00/ - -C2H3 + H (+M) <=> C2H4 (+M) 1.360e+08 0.170 660.00 0 0 0 -CO/1.50/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ HE/0.70/ AR/0.70/ CH4/2.00/ - LOW / 1.400e+24 -3.860 3320.00/ - TROE / 0.7820 2.1e+02 2.7e+03 6.1e+03/ - -C2H4 (+M) <=> C2H2 + H2 (+M) 8.000e+12 0.440 88770.00 0 0 0 -C2H6/3.00/ H2O/6.00/ H2/2.00/ HE/0.70/ CH4/2.00/ CO/1.50/ AR/0.70/ CO2/2.00/ - LOW / 1.580e+51 -9.300 97800.00/ - TROE / 0.7350 1.8e+02 1e+03 5.4e+03/ - -C2H2 + H (+M) <=> C2H3 (+M) 5.600e+06 0.000 2400.00 0 0 0 -C2H6/3.00/ H2/2.00/ H2O/6.00/ HE/0.70/ AR/0.70/ CH4/2.00/ CO/1.50/ CO2/2.00/ - LOW / 3.800e+34 -7.270 7220.00/ - TROE / 0.7510 98 1.3e+03 4.2e+03/ - -C2H + H (+M) <=> C2H2 (+M) 1.000e+11 0.000 0.00 0 0 0 -AR/0.70/ HE/0.70/ CH4/2.00/ CO/1.50/ CO2/2.00/ H2O/6.00/ C2H6/3.00/ H2/2.00/ - LOW / 3.750e+27 -4.800 1900.00/ - TROE / 0.6460 1.3e+02 1.3e+03 5.6e+03/ - -C2H5OH (+M) <=> CH2OH + CH3 (+M) 5.710e+23 -1.680 94400.00 0 0 0 -CO/2.00/ H2O/5.00/ H2/2.00/ CO2/3.00/ - LOW / 3.110e+85 -18.840 113100.00/ - TROE / 0.5000 5.5e+02 8.2e+02 6.1e+03/ - -C2H5OH (+M) <=> C2H5 + OH (+M) 2.400e+23 -1.620 99540.00 0 0 0 -CO/2.00/ H2O/5.00/ H2/2.00/ CO2/3.00/ - LOW / 5.110e+85 -18.800 118770.00/ - TROE / 0.5000 6.5e+02 8e+02 1e+15/ - -C2H5OH (+M) <=> C2H4 + H2O (+M) 2.790e+13 0.090 66140.00 0 0 0 -H2O/5.00/ - LOW / 2.570e+83 -18.850 86453.00/ - TROE / 0.7000 3.5e+02 8e+02 3.8e+03/ - -C2H5OH (+M) <=> CH3CHO + H2 (+M) 7.240e+11 0.100 91010.00 0 0 0 -H2O/5.00/ - LOW / 4.460e+87 -19.420 115580.00/ - TROE / 0.9000 9e+02 1.1e+03 3.5e+03/ - -CH3COCH3 (+M) <=> CH3CO + CH3 (+M) 7.108e+21 -1.570 84680.00 0 0 0 - LOW / 7.013e+89 -20.380 107150.00/ - TROE / 0.8630 1e+10 4.2e+02 3.3e+09/ - -CH3OCH3 (+M) <=> CH3 + CH3O (+M) 4.848e+21 -1.560 83130.00 0 0 0 - LOW / 1.118e+71 -14.530 100430.00/ - TROE / 0.8430 9.5e+09 5.6e+02 6.7e+09/ - -C3H8 (+M) <=> CH3 + C2H5 (+M) 1.290e+37 -5.840 97380.00 0 0 0 -C2H6/3.00/ H2/2.00/ H2O/6.00/ HE/0.70/ AR/0.70/ CH4/2.00/ CO/1.50/ CO2/2.00/ - LOW / 5.640e+74 -15.740 98714.00/ - TROE / 0.3100 50 3e+03 9e+03/ - -C3H5-A + H (+M) <=> C3H6 (+M) 2.000e+08 0.000 0.00 0 0 0 -CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 1.330e+54 -12.000 5967.80/ - TROE / 0.0200 1.1e+03 1.1e+03 6.9e+03/ - -C2H3 + CH3 (+M) <=> C3H6 (+M) 2.500e+07 0.000 0.00 0 0 0 -C2H2/3.00/ H2O/6.00/ CH4/2.00/ AR/0.70/ CO/1.50/ CO2/2.00/ C2H6/3.00/ C2H4/3.00/ H2/2.00/ - LOW / 4.270e+52 -11.940 9769.80/ - TROE / 0.1750 1.3e+03 6e+04 1e+04/ - -C3H6 + H (+M) <=> C2H4 + CH3 (+M) PLOG / 0.101325 8.800e+10 -1.050 6461.00 / - PLOG / 1.01325 8.000e+15 -2.390 11180.00 / - PLOG / 10.1325 3.300e+18 -3.040 15610.00 / - -C3H5-A + OH (+M) <=> C2H3CHO + H + H (+M) PLOG / 0.101325 5.300e+31 -6.710 29306.00 / - PLOG / 1.01325 4.200e+26 -5.160 30126.00 / - PLOG / 10.1325 1.600e+14 -1.560 26330.00 / - -C3H5-A + O2 (+M) <=> C3H4-A + HO2 (+M) PLOG / 1.01325 4.990e+09 -1.400 22428.00 / - PLOG / 10.1325 2.180e+15 -2.850 30755.00 / - -C3H5-A + O2 (+M) <=> CH3CO + CH2O (+M) PLOG / 1.01325 1.190e+09 -1.010 20128.00 / - PLOG / 10.1325 7.140e+09 -1.210 21046.00 / - -C3H5-A + O2 (+M) <=> C2H3CHO + OH (+M) PLOG / 1.01325 1.820e+07 -0.410 22859.00 / - PLOG / 10.1325 2.470e+07 -0.450 23017.00 / - -C3H5-A (+M) <=> C3H5-T (+M) PLOG / 1.01325 7.060e+56 -14.080 75868.00 / - PLOG / 2.0265 4.800e+55 -13.590 75949.00 / - PLOG / 5.06625 4.860e+53 -12.810 75883.00 / - -C3H5-A (+M) <=> C3H5-S (+M) PLOG / 1.01325 5.000e+51 -13.020 73300.00 / - PLOG / 10.1325 9.700e+48 -11.730 73700.00 / - PLOG / 101.325 4.860e+44 -9.840 73400.00 / - -C2H2 + CH3 (+M) <=> C3H5-A (+M) PLOG / 1.01325 2.680e+47 -12.820 35730.00 / - PLOG / 2.0265 3.640e+46 -12.460 36127.00 / - PLOG / 5.06625 1.040e+45 -11.890 36476.00 / - -C2H2 + CH3 (+M) <=> C3H5-S (+M) PLOG / 1.01325 3.200e+29 -7.760 13300.00 / - PLOG / 10.1325 2.400e+32 -8.210 17100.00 / - PLOG / 101.325 1.400e+33 -8.060 20200.00 / - -C2H2 + CH3 (+M) <=> C3H5-T (+M) PLOG / 1.01325 4.990e+16 -4.390 18850.00 / - PLOG / 2.0265 6.000e+17 -4.600 19571.00 / - PLOG / 5.06625 7.310e+19 -5.060 21150.00 / - -C3H5-T (+M) <=> C3H5-S (+M) PLOG / 1.01325 1.500e+48 -12.710 53900.00 / - PLOG / 10.1325 5.100e+52 -13.370 57200.00 / - PLOG / 101.325 5.800e+51 -12.430 59200.00 / - -C2H2 + CH3 (+M) <=> C3H4-A + H (+M) PLOG / 1.01325 5.140e+03 0.860 22153.00 / - PLOG / 2.0265 1.330e+04 0.750 22811.00 / - PLOG / 5.06625 9.200e+04 0.540 23950.00 / - -C3H4-A + H (+M) <=> C3H5-S (+M) PLOG / 1.01325 5.400e+23 -6.090 16300.00 / - PLOG / 10.1325 2.600e+25 -6.230 18700.00 / - PLOG / 101.325 3.200e+25 -5.880 21500.00 / - -C3H4-A + H (+M) <=> C3H5-T (+M) PLOG / 1.01325 9.460e+36 -9.430 11190.00 / - PLOG / 2.0265 8.470e+37 -9.590 12462.00 / - PLOG / 5.06625 6.980e+38 -9.700 14032.00 / - -C3H4-A + H (+M) <=> C3H5-A (+M) PLOG / 1.01325 1.520e+53 -13.540 26949.00 / - PLOG / 2.0265 3.780e+51 -12.980 26785.00 / - PLOG / 5.06625 7.340e+48 -12.090 26187.00 / - -C3H4-P (+M) <=> CC3H4 (+M) PLOG / 0.4053 2.840e+45 -10.450 69284.00 / - PLOG / 1.01325 1.200e+44 -9.920 69250.00 / - PLOG / 2.0265 5.470e+42 -9.430 69089.00 / - PLOG / 5.06625 3.920e+40 -8.690 68706.00 / - -C3H4-P (+M) <=> C3H4-A (+M) PLOG / 0.4053 5.810e+62 -14.630 91211.00 / - PLOG / 1.01325 5.150e+60 -13.930 91117.00 / - PLOG / 2.0265 7.640e+59 -13.590 91817.00 / - PLOG / 5.06625 3.120e+58 -13.070 92680.00 / - -C3H4-P + H (+M) <=> C3H4-A + H (+M) PLOG / 1.01325 6.270e+11 -0.910 10079.00 / - PLOG / 2.0265 1.500e+12 -1.000 10756.00 / - PLOG / 5.06625 1.930e+12 -1.010 11523.00 / - -C3H4-P + H (+M) <=> C3H5-T (+M) PLOG / 1.01325 1.660e+41 -10.580 13690.00 / - PLOG / 2.0265 5.040e+41 -10.610 14707.00 / - PLOG / 5.06625 9.620e+41 -10.550 15910.00 / - -C3H4-P + H (+M) <=> C3H5-S (+M) PLOG / 1.01325 5.500e+22 -5.740 4300.00 / - PLOG / 10.1325 1.000e+28 -6.880 8900.00 / - PLOG / 101.325 9.700e+31 -7.630 13800.00 / - -C3H4-P + H (+M) <=> C3H5-A (+M) PLOG / 1.01325 4.910e+54 -14.370 31644.00 / - PLOG / 2.0265 3.040e+54 -14.190 32642.00 / - PLOG / 5.06625 9.020e+53 -13.890 33953.00 / - -C2H2 + CH3 (+M) <=> C3H4-P + H (+M) PLOG / 1.01325 2.560e+03 1.100 13644.00 / - PLOG / 2.0265 2.070e+04 0.850 14415.00 / - PLOG / 5.06625 2.510e+05 0.560 15453.00 / - -CC3H4 (+M) <=> C3H4-A (+M) PLOG / 0.4053 7.590e+40 -9.070 48831.00 / - PLOG / 1.01325 4.890e+41 -9.170 49594.00 / - PLOG / 2.0265 8.810e+41 -9.150 50073.00 / - PLOG / 5.06625 4.330e+41 -8.930 50475.00 / - PLOG / 1013.25 1.980e+12 0.560 42240.00 / - -C3H3 + CH3 (+M) <=> C4H612 (+M) 1.500e+06 0.000 0.00 0 0 0 -CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ - LOW / 2.600e+51 -11.940 9770.00/ - TROE / 0.1750 1.3e+03 6e+04 9.8e+03/ - -C4H10 (+M) <=> C2H5 + C2H5 (+M) 2.720e+15 0.000 75610.00 0 0 0 - LOW / 4.720e+18 0.000 49576.00/ - TROE / 0.7200 1.5e+03 1e-10 1e+10/ - -C4H10 (+M) <=> NC3H7 + CH3 (+M) 4.280e+14 0.000 69900.00 0 0 0 - LOW / 5.340e+17 0.000 42959.00/ - TROE / 0.7200 1.5e+03 1e-10 1e+10/ - -C4H6 + H (+M) <=> C2H4 + C2H3 (+M) PLOG / 1.01325 1.460e+24 -4.340 21647.00 / - PLOG / 10.1325 5.450e+24 -4.510 21877.00 / - -C4H71-4 (+M) <=> C4H6 + H (+M) PLOG / 1.01325 2.480e+53 -12.300 52000.00 / - PLOG / 10.1325 1.850e+48 -10.500 51770.00 / - -H2CC + C2H2 (+M) <=> C4H4 (+M) 3.500e-01 2.055 -2400.00 0 0 0 -CO2/2.00/ C2H6/3.00/ C2H4/3.00/ H2/2.00/ C2H2/3.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ - LOW / 1.400e+54 -12.599 7417.00/ - TROE / 0.9800 56 5.8e+02 4.2e+03/ - -IC4H10 (+M) <=> CH3 + IC3H7 (+M) 4.830e+16 0.000 79900.00 0 0 0 - LOW / 2.410e+19 0.000 52576.00/ - TROE / 0.2500 7.5e+02 1e-10 1e+10/ - -CH3OCHO (+M) <=> CH3OH + CO (+M) 2.000e+13 0.000 60000.00 0 0 0 -CO/2.70/ H2O/6.00/ H2/3.00/ HE/1.20/ O2/1.10/ CO2/5.40/ - LOW / 2.400e+59 -11.800 71400.00/ - TROE / 0.2399 5.6e+02 8.3e+09 8.2e+09/ - -CH3OCHO (+M) <=> CH4 + CO2 (+M) 1.500e+12 0.000 59700.00 0 0 0 -H2O/6.00/ H2/3.00/ HE/1.20/ O2/1.10/ CO2/5.40/ CO/2.70/ - LOW / 5.630e+61 -12.790 71100.00/ - TROE / 0.1794 3.6e+02 9.9e+09 3.3e+09/ - -CH3OCHO (+M) <=> CH2O + CH2O (+M) 1.000e+12 0.000 60500.00 0 0 0 -HE/1.20/ O2/1.10/ CO2/5.40/ CO/2.70/ H2O/6.00/ H2/3.00/ - LOW / 1.550e+57 -11.570 71700.00/ - TROE / 0.7807 6.5e+09 6.2e+02 6.7e+09/ - -CH3OCHO (+M) <=> CH3 + OCHO (+M) 2.170e+24 -2.401 92600.00 0 0 0 -HE/1.20/ O2/1.10/ CO2/5.40/ CO/2.70/ H2O/6.00/ H2/3.00/ - LOW / 5.710e+47 -8.430 98490.00/ - TROE / 0.0000 4.7e+03 9.3e+09 1.8e+09/ - -CH3OCHO (+M) <=> CH3O + HCO (+M) 4.180e+16 0.000 97000.00 0 0 0 -CO/2.70/ H2O/6.00/ H2/3.00/ HE/1.20/ O2/1.10/ CO2/5.40/ - LOW / 5.270e+63 -12.320 109180.00/ - TROE / 0.8938 7.5e+09 6.5e+02 6.7e+08/ - -C3H5-A + CH3 (+M) <=> C4H8-1 (+M) 1.000e+08 -0.320 -262.30 0 0 0 -CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 3.910e+54 -12.810 6250.00/ - TROE / 0.1040 1.6e+03 6e+04 6.1e+03/ +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +H2+M = H+H+M 4.577E+19 -1.40 1.0438E+05 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + CO/1.9/ CO2/3.8/ + AR/0.0/ HE/0.0/ + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +//H2+AR = H+H+AR 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 +//H2+HE = H+H+HE 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +O+O+M = O2+M 6.165E+15 -0.50 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.0/ HE/0.0/ + CO/1.9/ CO2/3.8/ + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +//O+O+AR = O2+AR 1.886E+13 0.00 -1.788E+03 0.0 0.0 0.0 +//O+O+HE = O2+HE 1.886E+13 0.00 -1.788E+03 0.0 0.0 0.0 + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +O+H+M = OH+M 4.714E+18 -1.00 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.75/ HE/0.75/ + CO/1.9/ CO2/3.8/ + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +// H+OH+M = H2O+M 2.212E+22 -2.00 0.000E+00 +H+OH+M = H2O+M 3.800E+22 -2.00 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.38/ HE/0.38/ + CO/1.9/ CO2/3.8/ + +//FORMATION AND CONSUMPTION OF HO2 + +// COBOS ET AL., J. PHYS. CHEM. 89:342 (1985) FOR KINF +// MICHAEL, ET AL., J. PHYS. CHEM. A, 106:5297 (2002) FOR K0 + +//================================================================================= +// MAIN BATH GAS IS N2 (COMMENT THIS REACTION OTHERWISE) +// +//H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 0.0 0.0 0.0 +// LOW/6.366E+20 -1.72 5.248E+02/ +// TROE/0.8 1E-30 1E+30/ +// H2/2.0/ H2O/11./ O2/0.78/ CO/1.9/ CO2/3.8/ + + +//================================================================================= +// MAIN BATH GAS IS AR OR HE (COMMENT THIS REACTION OTHERWISE) +// +H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 0.0 0.0 0.0 + LOW/9.042E+19 -1.50 4.922E+02/ + TROE/0.5 1E-30 1E+30/ + H2/3.0/ H2O/16/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ + +// BROUWER ET AL., J. CHEM. PHYS. 86:6171 (1987) FOR KINF +// WARNATZ, J. IN COMBUSTION CHEMISTRY (1984) FOR K0 +H2O2(+M) = OH+OH(+M) 2.951E+14 0.00 4.843E+04 0.0 0.0 0.0 + LOW/1.202E+17 0.00 4.550E+04/ + TROE/0.5 1E-30 1E+30/ + H2/2.5/ H2O/12/ + CO/1.9/ CO2/3.8/ + AR/0.64/ HE/0.64/ + +//WKM CONSTRUCTED BY MCHAOS +// TROE, 15TH SYMPOSIUM +CO+O(+M) = CO2(+M) 1.800E+10 0.00 2.384E+03 0.0 0.0 0.0 +// FIT OF WESTMORELAND, AICHE J., 1986, REL. TO N2 - TIM ADJUSTED FROM MTA'S +// RATE CONSTANT, WHICH WAS REL TO AR. + LOW/1.550E+24 -2.79 4.191E+03/ + H2/2.5/ H2O/12/ AR/0.87/ CO/1.9/ CO2/3.8/ + +// LEAST SQUARES FIT TO AVAILABLE EXPERIMENTAL RESULTS +HCO+M = H+CO+M 4.7485E+11 0.659 1.4874E+04 0.0 0.0 0.0 + H2/2.5/ H2O/6/ CO/1.9/ CO2/3.8/ + +//DIRECTION CHANGE +//OCHO+M = H+CO2+M 5.315E+14 -0.35 1.758E+04 +//REV/ 7.500E+13 0.00 2.900E+04 / +H+CO2+M = OCHO+M 7.500E+13 0.00 2.900E+04 0.0 0.0 0.0 + +// FRIEDRICHS ET AL., IJCK 2004, 36, 157 +CH2O + M = HCO + H + M 3.300E+39 -6.30 9.990E+04 0.0 0.0 0.0 + H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ AR/0.7/ + +CH2O + M = CO + H2 + M 3.100E+45 -8.00 9.751E+04 0.0 0.0 0.0 + H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ AR/0.7/ + +// --- USED IN LI ET AL. (IJCK, SUBMITTED) --- +// WALTER ET AL. 23RD SYMP. (INT.) COMBUST. P107 (1990) +// CH3+CH3(+M) = C2H6(+M) 9.214E+16 -1.17 6.358E+02 +// LOW/1.135E+36 -5.246 1.705E+03/ +// TROE/0.405 1120. 69.6 1.E+15/ +// H2/2/ H2O/5/ CO/2/ CO2/3/ + +// WANG ET AL., JPC A 107:11414 (2003) +CH3+CH3(+M) = C2H6(+M) 2.277E+15 -0.69 1.7486E+02 0.0 0.0 0.0 + LOW/8.054E+31 -3.75 9.816E+02/ + TROE/0.0 570.0 0.0 1.E+30/ + H2O/5/ CO/2/ CO2/3/ + +// GRI 1.2 +CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 3.830E+02 0.0 0.0 0.0 + LOW / 2.477E+33 -4.760 2440.00/ + TROE/ 0.7830 74.00 2941.00 6964.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN AND PITZ RATE EXPRESSIONS FOR CH3O2 SYSTEM. +CH3+O2(+M) = CH3O2(+M) 1.006E+08 1.63 0.000E+00 0.0 0.0 0.0 +////REV/ 7.282E+13 0.42 3.333E+04 / +LOW / 3.8160E+31 -4.8900E+00 3.4320E+03 / +TROE / 4.5000E-02 8.8010E+02 2.5000E+09 1.7860E+09 / //TROE FALL-OFF REACTION + +// CRIBB ET AL. COMBUST FLAME, 88:186 (1992) +CH2OH+M = CH2O+H+M 1.000E+14 0.00 2.510E+04 0.0 0.0 0.0 + +// PAGE ET AL., JPC, 93:4404 (1989) +CH3O+M = CH2O+H+M 8.300E+17 -1.20 1.550E+04 0.0 0.0 0.0 +//MC LIN + +// GRI-3.0 +OH+CH3(+M) = CH3OH(+M) 2.790E+18 -1.43 1.330E+03 0.0 0.0 0.0 + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + +H+CH2OH(+M) = CH3OH(+M) 1.055E+12 0.50 8.600E+01 0.0 0.0 0.0 + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + +H+CH3O(+M) = CH3OH(+M) 2.430E+12 0.515 5.000E+01 0.0 0.0 0.0 + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + +// GRI-3.0 +CH2(S)+H2O(+M) = CH3OH(+M) 4.820E+17 -1.16 1.145E+03 0.0 0.0 0.0 + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + +// GRI-1.2 +CH2+H(+M) = CH3(+M) 2.500E+16 -0.80 0.000E+00 0.0 0.0 0.0 + LOW / 3.200E+27 -3.140 1230.00/ + TROE/ 0.6800 78.00 1995.00 5590.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + +CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.50 4.510E+03 0.0 0.0 0.0 + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ 0.5907 275.00 1226.00 5185.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + + // N2 ASSUMED = AR +CH2(S)+M = CH2+M 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 + H2O/0.0/ CO/0.0/ CO2/0.0/ AR/0.0/ + +//CH2(S)+AR = CH2+AR 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 + +// USED ORIGINALLY IN JUAN LI'S PHD THESIS, UPDATED ABOVE IN THE CH3OH SECTION +// GRI-3.0 +// CH2(S)+H2O(+M) = CH3OH(+M) 2.000E+13 0.00 0.000E+00 +// LOW / 2.700E+38 -6.300 3100.00/ +// TROE/ 0.1507 134.00 2383.00 7265.00 / +// H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ +// + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H5+H(+M) = C2H6(+M) 5.210E+17 -0.99 1.580E+03 0.0 0.0 0.0 +LOW / 1.9900E+41 -7.0800E+00 6.6850E+03 / +TROE / 8.4200E-01 1.2500E+02 2.2190E+03 6.8820E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 (X 1.5 (WKM)) +H+C2H4(+M) = C2H5(+M) 8.100E+11 0.454 1820.00 0.0 0.0 0.0 + LOW / 9.000E+41 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +CH3CO(+M) = CH3+CO(+M) 3.000E+12 0.00 1.672E+04 0.0 0.0 0.0 +LOW / 1.2000E+15 0.0000E+00 1.2518E+04 / //LINDEMANN FALL-OFF REACTION + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN +//ANALOGY TO CH3CO=CH3+CO +CH3CO2+M = CH3+CO2+M 4.400E+15 0.00 1.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FRANK, P.; BHASKARAN, K.A.; JUST, TH. +//ACETYLENE OXIDATION: THE REACTION C2H2 + O AT HIGH TEMPERATURES +//SYMP. INT. COMBUST. PROC. 21, 885 (1988) +HCCO+M = CH+CO+M 6.500E+15 0.00 5.882E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN LITERATURE SEARCH +C2H3+H(+M) = C2H4(+M) 1.360E+14 0.17 6.600E+02 0.0 0.0 0.0 +LOW / 1.4000E+30 -3.8600E+00 3.3200E+03 / +TROE / 7.8200E-01 2.0750E+02 2.6630E+03 6.0950E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H4(+M) = C2H2+H2(+M) 8.000E+12 0.44 8.877E+04 0.0 0.0 0.0 +LOW / 1.5800E+51 -9.3000E+00 9.7800E+04 / +TROE / 7.3500E-01 1.8000E+02 1.0350E+03 5.4170E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H2+H(+M) = C2H3(+M) 5.600E+12 0.00 2.400E+03 0.0 0.0 0.0 +LOW / 3.8000E+40 -7.2700E+00 7.2200E+03 / +TROE / 7.5100E-01 9.8500E+01 1.3020E+03 4.1670E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H+H(+M) = C2H2(+M) 1.000E+17 0.00 0.000E+00 0.0 0.0 0.0 +LOW / 3.7500E+33 -4.8000E+00 1.9000E+03 / +TROE / 6.4600E-01 1.3200E+02 1.3150E+03 5.5660E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH(+M) = CH2OH+CH3(+M) 5.710E+23 -1.68 9.440E+04 0.0 0.0 0.0 +LOW / 3.1100E+85 -1.8840E+01 1.1310E+05 / +TROE / 5.0000E-01 5.5000E+02 8.2500E+02 6.1000E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/5/ CO/2/ CO2/3/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH(+M) = C2H5+OH(+M) 2.400E+23 -1.62 9.954E+04 0.0 0.0 0.0 +LOW / 5.1100E+85 -1.8800E+01 1.1877E+05 / +TROE / 5.0000E-01 6.5000E+02 8.0000E+02 1.0000E+15 / //TROE FALL-OFF REACTION +H2/2/ H2O/5/ CO/2/ CO2/3/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH(+M) = C2H4+H2O(+M) 2.790E+13 0.09 6.614E+04 0.0 0.0 0.0 +LOW / 2.5700E+83 -1.8850E+01 8.6453E+04 / +TROE / 7.0000E-01 3.5000E+02 8.0000E+02 3.8000E+03 / //TROE FALL-OFF REACTION +H2O/5/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH(+M) = CH3CHO+H2(+M) 7.240E+11 0.10 9.101E+04 0.0 0.0 0.0 +LOW / 4.4600E+87 -1.9420E+01 1.1558E+05 / +TROE / 9.0000E-01 9.0000E+02 1.1000E+03 3.5000E+03 / //TROE FALL-OFF REACTION +H2O/5/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3(+M) = CH3CO+CH3(+M) 7.108E+21 -1.57 8.468E+04 0.0 0.0 0.0 +LOW / 7.0130E+89 -2.0380E+01 1.0715E+05 / +TROE / 8.6300E-01 1.0000E+10 4.1640E+02 3.2900E+09 / //TROE FALL-OFF REACTION + +//WKM +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +//UNIMOLECULAR DECOMPOSITION OF DME (BATH GAS: N2) +CH3OCH3(+M) <=> CH3+CH3O(+M) 4.848E+21 -1.560 8.313E+04 0.0 0.0 0.0 +LOW / 1.118E+71 -1.4530E+01 1.0043E+05 / +TROE / 8.4300E-01 9.4900E+09 5.5636E+02 6.7100E+09 / //TROE FALL-OFF REACTION + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHSCHLAEGER ET AL. +//PROC COMB INST 30 (2005) 1119-1127 +C3H8(+M) = CH3+C2H5(+M) 1.290E+37 -5.84 9.738E+04 0.0 0.0 0.0 +LOW / 5.6400E+74 -1.5740E+01 9.8714E+04 / +TROE / 3.1000E-01 5.0000E+01 3.0000E+03 9.0000E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+H(+M) = C3H6(+M) 2.00E+14 0.0 0.0 0.0 0.0 0.0 +LOW / 1.33E+60 -12.00 5967.8 / +TROE / 0.020 1096.6 1096.6 6859.5 / +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + +//LASKIN ET AL. IJCK 32 589-614 2000 +C2H3+CH3(+M) = C3H6(+M) 2.500E+13 0.0 0.0 0.0 0.0 0.0 +LOW / 4.270E+58 -11.940 9769.80/ +TROE / 0.175 1340.6 60000.0 10139.8 / +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ + +//LASKIN ET AL IJCK 32 589-614 2000 +////////////////////////////PRESSURE DEPENDANT//////////////////////////////////////////////////////////////////// +//C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 //91TSA RRKM 0.1 ATM +//C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 //91TSA RRKM 1 ATM +//C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 //91TSA RRKM 10 ATM +// High-P limit is the reported 10atm rate. +C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 0.0 0.0 0.0 +PLOG / 0.1 8.80E+16 -1.05 6461.0 / +PLOG / 1 8.00E+21 -2.39 11180.0 / +PLOG / 10 3.30E+24 -3.04 15610.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 //91TSA RRKM 0.1 ATM +//C3H5-A+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 //91TSA RRKM 1 ATM +//C3H5-A+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 //91TSA RRKM 10 ATM +// High-P limit is the reported 10atm rate. +C3H5-A+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 0.0 0.0 0.0 +PLOG / 0.1 5.30E+37 -6.71 29306.0 / +PLOG / 1 4.20E+32 -5.16 30126.0 / +PLOG / 10 1.60E+20 -1.56 26330.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A+O2 = C3H4-A+HO2 4.99E+15 -1.40 22428.0 //93BOZ/DEA RRKM 1 ATM +//C3H5-A+O2 = C3H4-A+HO2 2.18E+21 -2.85 30755.0 //93BOZ/DEA RRKM 10 ATM +// High-P limit is the reported 10atm rate. +C3H5-A+O2 = C3H4-A+HO2 2.18E+21 -2.85 30755.0 0.0 0.0 0.0 +PLOG / 1 4.99E+15 -1.40 22428.0 / +PLOG / 10 2.18E+21 -2.85 30755.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 //93BOZ/DEA RRKM 1 ATM +//C3H5-A+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 //93BOZ/DEA RRKM 10 ATM +// High-P limit is the reported 10atm rate. +C3H5-A+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 0.0 0.0 0.0 +PLOG / 1 1.19E+15 -1.01 20128.0 / +PLOG / 10 7.14E+15 -1.21 21046.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 //93BOZ/DEA RRKM 1 ATM +//C3H5-A+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 //93BOZ/DEA RRKM 10 ATM +// High-P limit is the reported 10atm rate. +C3H5-A+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 0.0 0.0 0.0 +PLOG / 1 1.82E+13 -0.41 22859.0 / +PLOG / 10 2.47E+13 -0.45 23017.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A = C3H5-T 7.06E+56 -14.08 75868.0 //99DAV/LAW RRKM 1 ATM +//C3H5-A = C3H5-T 4.80E+55 -13.59 75949.0 //99DAV/LAW RRKM 2 ATM +//C3H5-A = C3H5-T 4.86E+53 -12.81 75883.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H5-A = C3H5-T 4.86E+53 -12.81 75883.0 0.0 0.0 0.0 +PLOG / 1 7.06E+56 -14.08 75868.0 / +PLOG / 2 4.80E+55 -13.59 75949.0 / +PLOG / 5 4.86E+53 -12.81 75883.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A = C3H5-S 5.00E+51 -13.02 73300.0 //99DAV/LAW RRKM 1 ATM +//C3H5-A = C3H5-S 9.70E+48 -11.73 73700.0 //99DAV/LAW RRKM 10 ATM +//C3H5-A = C3H5-S 4.86E+44 -9.84 73400.0 //99DAV/LAW RRKM 100 ATM +// High-P limit is the reported 100 atm rate. +C3H5-A = C3H5-S 4.86E+44 -9.84 73400.0 0.0 0.0 0.0 +PLOG / 1 5.00E+51 -13.02 73300.0 / +PLOG / 10 9.70E+48 -11.73 73700.0 / +PLOG / 100 4.86E+44 -9.84 73400.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////////////////////////////////////////// +//C2H2+CH3 = C3H5-A 2.68E+53 -12.82 35730.0 //99DAV/LAW RRKM 1 ATM +//C2H2+CH3 = C3H5-A 3.64E+52 -12.46 36127.0 //99DAV/LAW RRKM 2 ATM +//C2H2+CH3 = C3H5-A 1.04E+51 -11.89 36476.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C2H2+CH3 = C3H5-A 1.04E+51 -11.89 36476.0 0.0 0.0 0.0 +PLOG / 1 2.68E+53 -12.82 35730.0 / +PLOG / 2 3.64E+52 -12.46 36127.0 / +PLOG / 5 1.04E+51 -11.89 36476.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C2H2+CH3 = C3H5-S 3.20E+35 -7.76 13300.0 //99DAV/LAW RRKM 1 ATM +//C2H2+CH3 = C3H5-S 2.40E+38 -8.21 17100.0 //99DAV/LAW RRKM 10 ATM +//C2H2+CH3 = C3H5-S 1.40E+39 -8.06 20200.0 //99DAV/LAW RRKM 100 ATM +// High-P limit is the reported 100 atm rate. +C2H2+CH3 = C3H5-S 1.40E+39 -8.06 20200.0 0.0 0.0 0.0 +PLOG / 1 3.20E+35 -7.76 13300.0 / +PLOG / 10 2.40E+38 -8.21 17100.0 / +PLOG / 100 1.40E+39 -8.06 20200.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////// +//C2H2+CH3 = C3H5-T 4.99E+22 -4.39 18850.0 //99DAV/LAW RRKM 1 ATM +//C2H2+CH3 = C3H5-T 6.00E+23 -4.60 19571.0 //99DAV/LAW RRKM 2 ATM +//C2H2+CH3 = C3H5-T 7.31E+25 -5.06 21150.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C2H2+CH3 = C3H5-T 7.31E+25 -5.06 21150.0 0.0 0.0 0.0 +PLOG / 1 4.99E+22 -4.39 18850.0 / +PLOG / 2 6.00E+23 -4.60 19571.0 / +PLOG / 5 7.31E+25 -5.06 21150.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////////////// +//C3H5-T = C3H5-S 1.50E+48 -12.71 53900.0 //99DAV/LAW RRKM 1 ATM +//C3H5-T = C3H5-S 5.10E+52 -13.37 57200.0 //99DAV/LAW RRKM 10 ATM +//C3H5-T = C3H5-S 5.80E+51 -12.43 59200.0 //99DAV/LAW RRKM 100 ATM +// High-P limit is the reported 100 atm rate. +C3H5-T = C3H5-S 5.80E+51 -12.43 59200.0 0.0 0.0 0.0 +PLOG / 1 1.50E+48 -12.71 53900.0 / +PLOG / 10 5.10E+52 -13.37 57200.0 / +PLOG / 100 5.80E+51 -12.43 59200.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C2H2+CH3 = C3H4-A+H 5.14E+09 0.86 22153.0 //99DAV/LAW RRKM 1 ATM +//C2H2+CH3 = C3H4-A+H 1.33E+10 0.75 22811.0 //99DAV/LAW RRKM 2 ATM +//C2H2+CH3 = C3H4-A+H 9.20E+10 0.54 23950.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C2H2+CH3 = C3H4-A+H 9.20E+10 0.54 23950.0 0.0 0.0 0.0 +PLOG / 1 5.14E+09 0.86 22153.0 / +PLOG / 2 1.33E+10 0.75 22811.0 / +PLOG / 5 9.20E+10 0.54 23950.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// +//C3H4-A+H = C3H5-S 5.40E+29 -6.09 16300.0 //99DAV/LAW RRKM 1 ATM +//C3H4-A+H = C3H5-S 2.60E+31 -6.23 18700.0 //99DAV/LAW RRKM 10 ATM +//C3H4-A+H = C3H5-S 3.20E+31 -5.88 21500.0 //99DAV/LAW RRKM 100 ATM +// High-P limit is the reported 100 atm rate. +C3H4-A+H = C3H5-S 3.20E+31 -5.88 21500.0 0.0 0.0 0.0 +PLOG / 1 5.40E+29 -6.09 16300.0 / +PLOG / 10 2.60E+31 -6.23 18700.0 / +PLOG / 100 3.20E+31 -5.88 21500.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// +//C3H4-A+H = C3H5-T 9.46E+42 -9.43 11190.0 //99DAV/LAW RRKM 1 ATM +//C3H4-A+H = C3H5-T 8.47E+43 -9.59 12462.0 //99DAV/LAW RRKM 2 ATM +//C3H4-A+H = C3H5-T 6.98E+44 -9.70 14032.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-A+H = C3H5-T 6.98E+44 -9.70 14032.0 0.0 0.0 0.0 +PLOG / 1 9.46E+42 -9.43 11190.0 / +PLOG / 2 8.47E+43 -9.59 12462.0 / +PLOG / 5 6.98E+44 -9.70 14032.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// +//C3H4-A+H = C3H5-A 1.52E+59 -13.54 26949.0 //99DAV/LAW RRKM 1 ATM +//C3H4-A+H = C3H5-A 3.78E+57 -12.98 26785.0 //99DAV/LAW RRKM 2 ATM +//C3H4-A+H = C3H5-A 7.34E+54 -12.09 26187.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-A+H = C3H5-A 7.34E+54 -12.09 26187.0 0.0 0.0 0.0 +PLOG / 1 1.52E+59 -13.54 26949.0 / +PLOG / 2 3.78E+57 -12.98 26785.0 / +PLOG / 5 7.34E+54 -12.09 26187.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P = CC3H4 1.73E+12 0.31 60015.0 //99DAV/LAW RRKM KINF +//C3H4-P = CC3H4 2.84E+45 -10.45 69284.0 //99DAV/LAW RRKM 0.4 ATM +//C3H4-P = CC3H4 1.20E+44 -9.92 69250.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P = CC3H4 5.47E+42 -9.43 69089.0 //99DAV/LAW RRKM 2 ATM +//C3H4-P = CC3H4 3.92E+40 -8.69 68706.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported KINF rate. +// 1000 ATM rate is also the reported KINF rate. +C3H4-P = CC3H4 1.73E+12 0.31 60015.0 0.0 0.0 0.0 +PLOG / 0.4 2.84E+45 -10.45 69284.0 / +PLOG / 1 1.20E+44 -9.92 69250.0 / +PLOG / 2 5.47E+42 -9.43 69089.0 / +PLOG / 5 3.92E+40 -8.69 68706.0 / +PLOG / 1000 1.73E+12 0.31 60015.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P = C3H4-A 5.81E+62 -14.63 91211.0 //99DAV/LAW RRKM 0.4 ATM +//C3H4-P = C3H4-A 5.15E+60 -13.93 91117.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P = C3H4-A 7.64E+59 -13.59 91817.0 //99DAV/LAW RRKM 2 ATM +//C3H4-P = C3H4-A 3.12E+58 -13.07 92680.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-P = C3H4-A 3.12E+58 -13.07 92680.0 0.0 0.0 0.0 +PLOG / 0.4 5.81E+62 -14.63 91211.0 / +PLOG / 1 5.15E+60 -13.93 91117.0 / +PLOG / 2 7.64E+59 -13.59 91817.0 / +PLOG / 5 3.12E+58 -13.07 92680.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P+H = C3H4-A+H 6.27E+17 -0.91 10079.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P+H = C3H4-A+H 1.50E+18 -1.00 10756.0 //99DAV/LAW RRKM 2 ATM +//C3H4-P+H = C3H4-A+H 1.93E+18 -1.01 11523.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-P+H = C3H4-A+H 1.93E+18 -1.01 11523.0 0.0 0.0 0.0 +PLOG / 1 6.27E+17 -0.91 10079.0 / +PLOG / 2 1.50E+18 -1.00 10756.0 / +PLOG / 5 1.93E+18 -1.01 11523.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P+H = C3H5-T 1.66E+47 -10.58 13690.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P+H = C3H5-T 5.04E+47 -10.61 14707.0 //99DAV/LAW RRKM 2 ATM +//C3H4-P+H = C3H5-T 9.62E+47 -10.55 15910.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-P+H = C3H5-T 9.62E+47 -10.55 15910.0 0.0 0.0 0.0 +PLOG / 1 1.66E+47 -10.58 13690.0 / +PLOG / 2 5.04E+47 -10.61 14707.0 / +PLOG / 5 9.62E+47 -10.55 15910.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P+H = C3H5-S 5.50E+28 -5.74 4300.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P+H = C3H5-S 1.00E+34 -6.88 8900.0 //99DAV/LAW RRKM 10 ATM +//C3H4-P+H = C3H5-S 9.70E+37 -7.63 13800.0 //99DAV/LAW RRKM 100 ATM +// High-P limit is the reported 100 atm rate. +C3H4-P+H = C3H5-S 9.70E+37 -7.63 13800.0 0.0 0.0 0.0 +PLOG / 1 5.50E+28 -5.74 4300.0 / +PLOG / 10 1.00E+34 -6.88 8900.0 / +PLOG / 100 9.70E+37 -7.63 13800.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P+H = C3H5-A 4.91E+60 -14.37 31644.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P+H = C3H5-A 3.04E+60 -14.19 32642.0 //99DAV/LAW RRKM 2 ATM +//C3H4-P+H = C3H5-A 9.02E+59 -13.89 33953.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-P+H = C3H5-A 9.02E+59 -13.89 33953.0 0.0 0.0 0.0 +PLOG / 1 4.91E+60 -14.37 31644.0 / +PLOG / 2 3.04E+60 -14.19 32642.0 / +PLOG / 5 9.02E+59 -13.89 33953.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C2H2+CH3 = C3H4-P+H 2.56E+09 1.10 13644.0 //99DAV/LAW RRKM 1 ATM +//C2H2+CH3 = C3H4-P+H 2.07E+10 0.85 14415.0 //99DAV/LAW RRKM 2 ATM +//C2H2+CH3 = C3H4-P+H 2.51E+11 0.56 15453.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C2H2+CH3 = C3H4-P+H 2.51E+11 0.56 15453.0 0.0 0.0 0.0 +PLOG / 1 2.56E+09 1.10 13644.0 / +PLOG / 2 2.07E+10 0.85 14415.0 / +PLOG / 5 2.51E+11 0.56 15453.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//CC3H4 = C3H4-A 1.98E+12 0.56 42240.0 //99DAV/LAW RRKM KINF +//CC3H4 = C3H4-A 7.59E+40 -9.07 48831.0 //99DAV/LAW RRKM 0.4 ATM +//CC3H4 = C3H4-A 4.89E+41 -9.17 49594.0 //99DAV/LAW RRKM 1 ATM +//CC3H4 = C3H4-A 8.81E+41 -9.15 50073.0 //99DAV/LAW RRKM 2 ATM +//CC3H4 = C3H4-A 4.33E+41 -8.93 50475.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported KINF rate. +// 1000 ATM rate is also the reported KINF rate. +CC3H4 = C3H4-A 1.98E+12 0.56 42240.0 0.0 0.0 0.0 +PLOG / 0.4 7.59E+40 -9.07 48831.0 / +PLOG / 1 4.89E+41 -9.17 49594.0 / +PLOG / 2 8.81E+41 -9.15 50073.0 / +PLOG / 5 4.33E+41 -8.93 50475.0 / +PLOG / 1000 1.98E+12 0.56 42240.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+CH3(+M) = C4H612(+M) 1.50E+12 0.0 0.0 0.0 0.0 0.0 +LOW /2.60E+57 -11.94 9770.0/ +TROE /0.175 1340.6 60000.0 9769.8/ +H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHLSCHLAEGER ET AL. +//J. PHYS. CHEM. A 2004, 108:4247-4253 +C4H10(+M) = C2H5+C2H5(+M) 2.720E+15 0.00 7.561E+04 0.0 0.0 0.0 +LOW / 4.7200E+18 0.0000E+00 4.9576E+04 / +TROE / 7.2000E-01 1.5000E+03 1.0000E-10 1.0000E+10 / //TROE FALL-OFF REACTION + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHLSCHLAEGER ET AL. +//J. PHYS. CHEM. A 2004, 108:4247-4253 +C4H10(+M) = NC3H7+CH3(+M) 4.280E+14 0.00 6.990E+04 0.0 0.0 0.0 +LOW / 5.3400E+17 0.0000E+00 4.2959E+04 / +TROE / 7.2000E-01 1.5000E+03 1.0000E-10 1.0000E+10 / //TROE FALL-OFF REACTION + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C4H6+H = C2H4+C2H3 1.46E+30 -4.34 21647.0 //97WAN/FRE 1 ATM +//C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877.0 //97WAN/FRE 10 ATM +// High-P limit is the reported 10 atm rate. +C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877.0 0.0 0.0 0.0 +PLOG / 1 1.46E+30 -4.34 21647.0 / +PLOG / 10 5.45E+30 -4.51 21877.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C4H71-4 = C4H6+H 2.48E+53 -12.30 52000.0 // 1ATM +//C4H71-4 = C4H6+H 1.85E+48 -10.50 51770.0 //97WAN/FRE 10 ATM +// High-P limit is the reported 10 atm rate. +C4H71-4 = C4H6+H 1.85E+48 -10.50 51770.0 0.0 0.0 0.0 +PLOG / 1 2.48E+53 -12.30 52000.0 / +PLOG / 10 1.85E+48 -10.50 51770.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2CC+C2H2(+M) = C4H4(+M) 3.500E+05 2.055 -2400.00 0.0 0.0 0.0 +LOW /1.400E+60 -12.599 7417.00 / +TROE /0.980 56.0 580.0 4164.0 / +H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ +C2H2/3.00/ C2H4/3.00/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHLSCHLAEGER ET AL. +//J. PHYS. CHEM. A 2004, 108:4247-4253 +IC4H10(+M) = CH3+IC3H7(+M) 4.830E+16 0.00 7.990E+04 0.0 0.0 0.0 +LOW / 2.4100E+19 0.0000E+00 5.2576E+04 / +TROE / 2.5000E-01 7.5000E+02 1.0000E-10 1.0000E+10 / //TROE FALL-OFF REACTION + +CH3OCHO(+M) = CH3OH+CO(+M) 2.0E+13 0.0 6.0E+04 0.0 0.0 0.0 +LOW/2.4E+59 -1.18E+01 7.14E+04/ +TROE/2.3991E-01 5.551095E+02 8.336781E+09 8.213938E+09/ +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +CH3OCHO(+M) = CH4+CO2(+M) 1.5E+12 0.0 5.97E+04 0.0 0.0 0.0 +LOW/5.63E+61 -1.279E+01 7.11E+04/ +TROE/1.794047E-01 3.575408E+02 9.918709E+09 3.289899E+09/ +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +CH3OCHO(+M) = CH2O+CH2O(+M) 1.0E+12 0.0 6.05E+04 0.0 0.0 0.0 +LOW/1.55000E+57 -1.15700E+01 7.17000E+04/ +TROE/ 7.807451E-01 6.490132E+09 6.187990E+02 6.710101E+09/ +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +CH3OCHO(+M) = CH3 + OCHO(+M) 2.170E+24 -2.401 9.26E+04 0.0 0.0 0.0 +LOW / 5.7100E+47 -8.4300E+00 9.8490E+04 / +TROE / 6.8932E-15 4.7341E+03 9.3302E+09 1.7860E+09 / //TROE FALL-OFF REACTION +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +CH3OCHO(+M) = CH3O + HCO(+M) 4.180E+16 0.0 9.70E+04 0.0 0.0 0.0 +//REV 3E13 0.0 0.0 +LOW / 5.2700E+63 -1.2320E+01 1.0918E+05 / +TROE / 8.9375E-01 7.4991E+09 6.4704E+02 6.6980E+08 / //TROE FALL-OFF REACTION +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+CH3(+M) = C4H8-1(+M) 1.00E+14 -0.32 -262.3 0.0 0.0 0.0 +LOW / 3.91E+60 -12.81 6250.0 / +TROE / 0.104 1606.0 60000.0 6118.4 / +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/reactions.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/reactions.txt index 474b05e7d7..f11aa15544 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/reactions.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/reactions.txt @@ -1,1522 +1,5334 @@ +// Complete Dooley et al. mechanism for methylformate chemistry +// MRH + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol -Reactions: -H + O2 <=> O + OH 3.547e+09 -0.406 16599.00 0 0 0 -O + H2 <=> H + OH 5.080e-02 2.670 6290.00 0 0 0 -H2 + OH <=> H2O + H 2.160e+02 1.510 3430.00 0 0 0 -O + H2O <=> OH + OH 2.970e+00 2.020 13400.00 0 0 0 -HO2 + H <=> H2 + O2 1.660e+07 0.000 823.00 0 0 0 -HO2 + H <=> OH + OH 7.079e+07 0.000 295.00 0 0 0 -HO2 + O <=> O2 + OH 3.250e+07 0.000 0.00 0 0 0 -HO2 + OH <=> H2O + O2 2.890e+07 0.000 -497.00 0 0 0 -HO2 + HO2 <=> H2O2 + O2 4.200e+08 0.000 11982.00 0 0 0 - DUPLICATE -HO2 + HO2 <=> H2O2 + O2 1.300e+05 0.000 -1629.30 0 0 0 - DUPLICATE -H2O2 + H <=> H2O + OH 2.410e+07 0.000 3970.00 0 0 0 -H2O2 + H <=> HO2 + H2 4.820e+07 0.000 7950.00 0 0 0 -H2O2 + O <=> OH + HO2 9.550e+00 2.000 3970.00 0 0 0 -H2O2 + OH <=> HO2 + H2O 1.000e+06 0.000 0.00 0 0 0 - DUPLICATE -H2O2 + OH <=> HO2 + H2O 5.800e+08 0.000 9557.00 0 0 0 - DUPLICATE -CO + O2 <=> CO2 + O 2.530e+06 0.000 47700.00 0 0 0 -CO + HO2 <=> CO2 + OH 3.010e+07 0.000 23000.00 0 0 0 -CO + OH <=> CO2 + H 2.229e-01 1.890 -1158.70 0 0 0 -HCO + O2 <=> CO + HO2 7.580e+06 0.000 410.00 0 0 0 -HCO + H <=> CO + H2 7.230e+07 0.000 0.00 0 0 0 -HCO + O <=> CO + OH 3.020e+07 0.000 0.00 0 0 0 -HCO + OH <=> CO + H2O 3.020e+07 0.000 0.00 0 0 0 -HCO + O <=> CO2 + H 3.000e+07 0.000 0.00 0 0 0 -HCO + HO2 <=> CO2 + OH + H 3.000e+07 0.000 0.00 0 0 0 -HCO + CH3 <=> CO + CH4 2.650e+07 0.000 0.00 0 0 0 -HCO + HCO <=> H2 + CO + CO 3.000e+06 0.000 0.00 0 0 0 -HCO + HCO <=> CH2O + CO 3.000e+07 0.000 0.00 0 0 0 -HCO + O2 <=> O2CHO 1.200e+05 0.000 -1100.00 0 0 0 -CH2O + O2CHO <=> HCO + HO2CHO 1.990e+06 0.000 11660.00 0 0 0 -HO2CHO <=> OCHO + OH 5.010e+14 0.000 40150.00 0 0 0 -CH2O + H <=> HCO + H2 5.740e+01 1.900 2748.60 0 0 0 -CH2O + O <=> HCO + OH 1.810e+07 0.000 3080.00 0 0 0 -CH2O + OH <=> HCO + H2O 3.430e+03 1.180 -447.00 0 0 0 -CH2O + O2 <=> HCO + HO2 1.230e+00 3.000 52000.00 0 0 0 -CH2O + HO2 <=> HCO + H2O2 4.110e-02 2.500 10210.00 0 0 0 -CH2O + CH3 <=> HCO + CH4 3.636e-12 5.420 998.00 0 0 0 -CH2O + HO2 <=> OCH2O2H 1.500e+05 0.000 11900.00 0 0 0 -OCH2O2H <=> HOCH2O2 3.000e+11 0.000 8600.00 0 0 0 -HOCH2O2 + HO2 <=> HOCH2O2H + O2 3.500e+04 0.000 -3275.00 0 0 0 -HOCH2O + OH <=> HOCH2O2H 1.000e+07 0.000 0.00 0 0 0 -CH3 + O <=> CH2O + H 8.430e+07 0.000 0.00 0 0 0 -CH3 + O2 <=> CH3O + O 1.990e+12 -1.570 29230.00 0 0 0 -CH3 + O2 <=> CH2O + OH 3.510e-07 3.524 7380.00 0 0 0 -CH3 + HO2 <=> CH3O + OH 2.410e+04 0.760 -2325.00 0 0 0 -CH4 + H <=> CH3 + H2 5.470e+01 1.970 11210.00 0 0 0 -CH4 + O <=> CH3 + OH 3.150e+06 0.500 10290.00 0 0 0 -CH4 + OH <=> CH3 + H2O 5.720e+00 1.960 2639.00 0 0 0 -CH3 + HO2 <=> CH4 + O2 3.160e+06 0.000 0.00 0 0 0 -CH4 + HO2 <=> CH3 + H2O2 1.810e+05 0.000 18580.00 0 0 0 -CH3 + CH3OH <=> CH4 + CH3O 1.440e-05 3.100 6935.00 0 0 0 -CH3O + CH3 <=> CH2O + CH4 1.200e+07 0.000 0.00 0 0 0 -CH3O + H <=> CH2O + H2 2.000e+07 0.000 0.00 0 0 0 -CH3O2 + CH2O <=> CH3O2H + HCO 1.990e+06 0.000 11660.00 0 0 0 -CH4 + CH3O2 <=> CH3 + CH3O2H 1.810e+05 0.000 18480.00 0 0 0 -CH3OH + CH3O2 <=> CH2OH + CH3O2H 1.810e+06 0.000 13710.00 0 0 0 -CH3O2 + CH3 <=> CH3O + CH3O 5.080e+06 0.000 -1411.00 0 0 0 -CH3O2 + HO2 <=> CH3O2H + O2 2.470e+05 0.000 -1570.00 0 0 0 -CH3O2 + CH3O2 <=> CH2O + CH3OH + O2 3.110e+08 -1.610 -1051.00 0 0 0 -CH3O2 + CH3O2 <=> O2 + CH3O + CH3O 1.400e+10 -1.610 1860.00 0 0 0 -CH3O2 + H <=> CH3O + OH 9.600e+07 0.000 0.00 0 0 0 -CH3O2 + O <=> CH3O + O2 3.600e+07 0.000 0.00 0 0 0 -CH3O2 + OH <=> CH3OH + O2 6.000e+07 0.000 0.00 0 0 0 -CH3O2H <=> CH3O + OH 6.310e+14 0.000 42300.00 0 0 0 -CH2OH + H <=> CH2O + H2 6.000e+06 0.000 0.00 0 0 0 -CH2OH + H <=> CH3 + OH 9.635e+07 0.000 0.00 0 0 0 -CH2OH + O <=> CH2O + OH 4.200e+07 0.000 0.00 0 0 0 -CH2OH + OH <=> CH2O + H2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + O2 <=> CH2O + HO2 2.410e+08 0.000 5017.00 0 0 0 - DUPLICATE -CH2OH + O2 <=> CH2O + HO2 1.510e+09 -1.000 0.00 0 0 0 - DUPLICATE -CH2OH + HO2 <=> CH2O + H2O2 1.200e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH3OH + CO 1.000e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH2O + CH2O 1.500e+07 0.000 0.00 0 0 0 -CH2OH + CH2OH <=> CH3OH + CH2O 3.000e+06 0.000 0.00 0 0 0 -CH2OH + CH3O <=> CH3OH + CH2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + HO2 <=> HOCH2O + OH 1.000e+07 0.000 0.00 0 0 0 -CH3O + H <=> CH3 + OH 3.200e+07 0.000 0.00 0 0 0 -CH3O + O <=> CH2O + OH 6.000e+06 0.000 0.00 0 0 0 -CH3O + OH <=> CH2O + H2O 1.800e+07 0.000 0.00 0 0 0 -CH3O + O2 <=> CH2O + HO2 9.033e+07 0.000 11980.00 0 0 0 - DUPLICATE -CH3O + O2 <=> CH2O + HO2 2.200e+04 0.000 1748.00 0 0 0 - DUPLICATE -CH3O + HO2 <=> CH2O + H2O2 3.000e+05 0.000 0.00 0 0 0 -CH3O + CO <=> CH3 + CO2 1.600e+07 0.000 11800.00 0 0 0 -CH3O + HCO <=> CH3OH + CO 9.000e+07 0.000 0.00 0 0 0 -CH3O + CH3O <=> CH3OH + CH2O 6.000e+07 0.000 0.00 0 0 0 -CH3OH + H <=> CH2OH + H2 3.200e+07 0.000 6095.00 0 0 0 -CH3OH + H <=> CH3O + H2 8.000e+06 0.000 6095.00 0 0 0 -CH3OH + O <=> CH2OH + OH 3.880e-01 2.500 3080.00 0 0 0 -CH3OH + OH <=> CH3O + H2O 1.000e+00 2.100 496.70 0 0 0 -CH3OH + OH <=> CH2OH + H2O 7.100e+00 1.800 -596.00 0 0 0 -CH3OH + O2 <=> CH2OH + HO2 2.050e+07 0.000 44900.00 0 0 0 -CH3OH + HCO <=> CH2OH + CH2O 9.635e-03 2.900 13110.00 0 0 0 -CH3OH + HO2 <=> CH2OH + H2O2 3.980e+07 0.000 19400.00 0 0 0 -CH3OH + CH3 <=> CH2OH + CH4 3.190e-05 3.170 7172.00 0 0 0 -CH3O + CH3OH <=> CH3OH + CH2OH 3.000e+05 0.000 4060.00 0 0 0 -CH3 + CH3 <=> H + C2H5 4.990e+06 0.100 10600.00 0 0 0 -CH4 + CH2 <=> CH3 + CH3 2.460e+00 2.000 8270.00 0 0 0 -CH4 + CH2(S) <=> CH3 + CH3 1.600e+07 0.000 -570.00 0 0 0 -CH3 + OH <=> CH2 + H2O 5.600e+01 1.600 5420.00 0 0 0 -CH3 + OH <=> CH2(S) + H2O 2.501e+07 0.000 0.00 0 0 0 -CH3 + CH2 <=> C2H4 + H 4.000e+07 0.000 0.00 0 0 0 -CH3 + CH2(S) <=> C2H4 + H 1.200e+07 0.000 -570.00 0 0 0 -CH3O + H <=> CH2(S) + H2O 1.600e+07 0.000 0.00 0 0 0 -CH2 + O <=> HCO + H 8.000e+07 0.000 0.00 0 0 0 -CH2 + OH <=> CH2O + H 2.000e+07 0.000 0.00 0 0 0 -CH2 + H2 <=> H + CH3 5.000e-01 2.000 7230.00 0 0 0 -CH2 + O2 <=> HCO + OH 1.320e+07 0.000 1500.00 0 0 0 -CH2 + HO2 <=> CH2O + OH 2.000e+07 0.000 0.00 0 0 0 -CH2 + CH2 <=> C2H2 + H2 3.200e+07 0.000 0.00 0 0 0 -CH2(S) + H2O <=> CH2 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + CO <=> CH2 + CO 9.000e+06 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2 + CO2 7.000e+06 0.000 0.00 0 0 0 -CH2(S) + O <=> CO + H2 1.500e+07 0.000 0.00 0 0 0 -CH2(S) + O <=> HCO + H 1.500e+07 0.000 0.00 0 0 0 -CH2(S) + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + H2 <=> CH3 + H 7.000e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> H + OH + CO 2.800e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> CO + H2O 1.200e+07 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2O + CO 1.400e+07 0.000 0.00 0 0 0 -CH2(S) + H <=> CH + H2 3.000e+07 0.000 0.00 0 0 0 -CH2 + H <=> CH + H2 1.000e+12 -1.560 0.00 0 0 0 - DUPLICATE -CH2 + OH <=> CH + H2O 1.130e+01 2.000 3000.00 0 0 0 -CH + O2 <=> HCO + O 3.300e+07 0.000 0.00 0 0 0 -CH + H <=> C + H2 5.000e+07 0.000 0.00 0 0 0 -CH + O <=> CO + H 5.700e+07 0.000 0.00 0 0 0 -CH + OH <=> HCO + H 3.000e+07 0.000 0.00 0 0 0 -CH2 + H <=> CH + H2 2.700e+05 0.670 25700.00 0 0 0 - DUPLICATE -CH + H2O <=> H + CH2O 1.713e+07 0.000 -755.00 0 0 0 -CH + CO2 <=> HCO + CO 1.700e+06 0.000 685.00 0 0 0 -HOCH2O <=> HCOOH + H 1.000e+14 0.000 14900.00 0 0 0 -CH2O + OH <=> HOCH2O 4.500e+09 -1.110 0.00 0 0 0 -HCOOH <=> CO + H2O 2.300e+13 0.000 50000.00 0 0 0 -HCOOH <=> CO2 + H2 1.500e+16 0.000 57000.00 0 0 0 -HCOOH <=> HCO + OH 4.593e+18 -0.460 108300.00 0 0 0 -HCOOH + OH <=> H2O + CO2 + H 2.620e+00 2.060 916.00 0 0 0 -HCOOH + OH <=> H2O + CO + OH 1.850e+01 1.510 -962.00 0 0 0 -HCOOH + H <=> H2 + CO2 + H 4.240e+00 2.100 4868.00 0 0 0 -HCOOH + H <=> H2 + CO + OH 6.030e+07 -0.350 2988.00 0 0 0 -HCOOH + CH3 <=> CH4 + CO + OH 3.900e-13 5.800 2200.00 0 0 0 -HCOOH + HO2 <=> H2O2 + CO + OH 1.000e+06 0.000 11920.00 0 0 0 -HCOOH + O <=> CO + OH + OH 1.770e+12 -1.900 2975.00 0 0 0 -C2H6 + H <=> C2H5 + H2 1.150e+02 1.900 7530.00 0 0 0 -C2H6 + O <=> C2H5 + OH 3.550e+00 2.400 5830.00 0 0 0 -C2H6 + OH <=> C2H5 + H2O 1.480e+01 1.900 950.00 0 0 0 -C2H6 + O2 <=> C2H5 + HO2 6.030e+07 0.000 51870.00 0 0 0 -C2H6 + CH3 <=> C2H5 + CH4 1.510e-13 6.000 6047.00 0 0 0 -C2H6 + HO2 <=> C2H5 + H2O2 3.460e-05 3.610 16920.00 0 0 0 -C2H6 + CH3O2 <=> C2H5 + CH3O2H 1.940e-05 3.640 17100.00 0 0 0 -C2H6 + CH3O <=> C2H5 + CH3OH 2.410e+05 0.000 7090.00 0 0 0 -C2H6 + CH <=> C2H5 + CH2 1.100e+08 0.000 -260.00 0 0 0 -CH2(S) + C2H6 <=> CH3 + C2H5 1.200e+08 0.000 0.00 0 0 0 -H2 + CH3O2 <=> H + CH3O2H 1.500e+08 0.000 26030.00 0 0 0 -H2 + C2H5O2 <=> H + C2H5O2H 1.500e+08 0.000 26030.00 0 0 0 -C2H4 + C2H4 <=> C2H5 + C2H3 4.820e+08 0.000 71530.00 0 0 0 -CH3 + C2H5 <=> CH4 + C2H4 1.180e-02 2.450 -2921.00 0 0 0 -C2H5 + H <=> C2H4 + H2 2.000e+06 0.000 0.00 0 0 0 -C2H5 + O <=> CH3CHO + H 1.100e+08 0.000 0.00 0 0 0 -C2H5 + HO2 <=> C2H5O + OH 1.100e+07 0.000 0.00 0 0 0 -CH3O2 + C2H5 <=> CH3O + C2H5O 8.000e+06 0.000 -1000.00 0 0 0 -C2H5O + O2 <=> CH3CHO + HO2 4.280e+04 0.000 1097.00 0 0 0 -CH3 + CH2O <=> C2H5O 3.000e+05 0.000 6336.00 0 0 0 -CH3CHO + H <=> C2H5O 8.000e+06 0.000 6400.00 0 0 0 -C2H5 + O2 <=> C2H5O2 2.876e+50 -13.820 14620.00 0 0 0 -C2H5O2 + CH2O <=> C2H5O2H + HCO 1.990e+06 0.000 11660.00 0 0 0 -CH4 + C2H5O2 <=> CH3 + C2H5O2H 1.810e+05 0.000 18480.00 0 0 0 -CH3OH + C2H5O2 <=> CH2OH + C2H5O2H 1.810e+06 0.000 13710.00 0 0 0 -C2H5O2 + HO2 <=> C2H5O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -C2H6 + C2H5O2 <=> C2H5 + C2H5O2H 8.600e-06 3.760 17200.00 0 0 0 -C2H5O2H <=> C2H5O + OH 6.310e+14 0.000 42300.00 0 0 0 -C2H5 + O2 <=> C2H4O2H 1.814e+39 -11.500 14600.00 0 0 0 -C2H5 + O2 <=> C2H4 + HO2 7.561e+08 -1.010 4749.00 0 0 0 - DUPLICATE -C2H5 + O2 <=> C2H4 + HO2 4.000e-07 3.880 13620.00 0 0 0 - DUPLICATE -C2H5 + O2 <=> C2H4O1-2 + OH 1.626e+05 -0.310 6150.00 0 0 0 -C2H5 + O2 <=> CH3CHO + OH 8.265e-04 2.410 5285.00 0 0 0 -C2H4O2H <=> C2H5O2 1.203e+36 -8.130 27020.00 0 0 0 -C2H5O2 <=> CH3CHO + OH 2.520e+41 -10.200 43710.00 0 0 0 -C2H5O2 <=> C2H4 + HO2 1.815e+38 -8.450 37890.00 0 0 0 -C2H5O2 <=> C2H4O1-2 + OH 4.000e+43 -10.460 45580.00 0 0 0 -C2H4O2H <=> C2H4O1-2 + OH 8.848e+30 -6.080 20660.00 0 0 0 -C2H4O2H <=> C2H4 + HO2 3.980e+34 -7.250 23250.00 0 0 0 -C2H4O2H <=> CH3CHO + OH 1.188e+34 -9.020 29210.00 0 0 0 -C2H4O1-2 <=> CH3 + HCO 3.630e+13 0.000 57200.00 0 0 0 -C2H4O1-2 <=> CH3CHO 7.407e+12 0.000 53800.00 0 0 0 -C2H4O1-2 + OH <=> C2H3O1-2 + H2O 1.780e+07 0.000 3610.00 0 0 0 -C2H4O1-2 + H <=> C2H3O1-2 + H2 8.000e+07 0.000 9680.00 0 0 0 -C2H4O1-2 + HO2 <=> C2H3O1-2 + H2O2 1.130e+07 0.000 30430.00 0 0 0 -C2H4O1-2 + CH3O2 <=> C2H3O1-2 + CH3O2H 1.130e+07 0.000 30430.00 0 0 0 -C2H4O1-2 + C2H5O2 <=> C2H3O1-2 + C2H5O2H 1.130e+07 0.000 30430.00 0 0 0 -C2H4O1-2 + CH3 <=> C2H3O1-2 + CH4 1.070e+06 0.000 11830.00 0 0 0 -C2H4O1-2 + CH3O <=> C2H3O1-2 + CH3OH 1.200e+05 0.000 6750.00 0 0 0 -C2H3O1-2 <=> CH3CO 8.500e+14 0.000 14000.00 0 0 0 -C2H3O1-2 <=> CH2CHO 1.000e+14 0.000 14000.00 0 0 0 -CH3 + HCO <=> CH3CHO 1.750e+07 0.000 0.00 0 0 0 -CH3CHO + H <=> CH3CO + H2 1.110e+07 0.000 3110.00 0 0 0 -CH3CHO + O <=> CH3CO + OH 5.940e+06 0.000 1868.00 0 0 0 -CH3CHO + OH <=> CH3CO + H2O 2.000e+00 1.800 1300.00 0 0 0 -CH3CHO + O2 <=> CH3CO + HO2 3.010e+07 0.000 39150.00 0 0 0 -CH3CHO + CH3 <=> CH3CO + CH4 1.760e-03 2.790 4950.00 0 0 0 -CH3CHO + HO2 <=> CH3CO + H2O2 3.010e+06 0.000 11920.00 0 0 0 -CH3O2 + CH3CHO <=> CH3O2H + CH3CO 3.010e+06 0.000 11920.00 0 0 0 -CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H 3.010e+06 0.000 11920.00 0 0 0 -CH3CHO + OH <=> CH3 + HCOOH 3.000e+09 -1.080 0.00 0 0 0 -CH3CHO + OH <=> CH2CHO + H2O 1.720e-01 2.400 815.00 0 0 0 -CH3CO + H <=> CH2CO + H2 2.000e+07 0.000 0.00 0 0 0 -CH3CO + O <=> CH2CO + OH 2.000e+07 0.000 0.00 0 0 0 -CH3CO + CH3 <=> CH2CO + CH4 5.000e+07 0.000 0.00 0 0 0 -CH3CO + O2 <=> CH3CO3 1.200e+05 0.000 -1100.00 0 0 0 -CH3CO3 + HO2 <=> CH3CO3H + O2 1.750e+04 0.000 -3275.00 0 0 0 -H2O2 + CH3CO3 <=> HO2 + CH3CO3H 2.410e+06 0.000 9936.00 0 0 0 -CH4 + CH3CO3 <=> CH3 + CH3CO3H 1.810e+05 0.000 18480.00 0 0 0 -CH2O + CH3CO3 <=> HCO + CH3CO3H 1.990e+06 0.000 11660.00 0 0 0 -C2H6 + CH3CO3 <=> C2H5 + CH3CO3H 1.700e+07 0.000 20460.00 0 0 0 -CH3CO3H <=> CH3CO2 + OH 5.010e+14 0.000 40150.00 0 0 0 -CH2CO + H <=> CH2CHO 5.000e+07 0.000 12300.00 0 0 0 -CH2CHO + O2 <=> CH2O + CO + OH 2.000e+07 0.000 4200.00 0 0 0 -CH2CO + H <=> CH3 + CO 1.100e+07 0.000 3400.00 0 0 0 -CH2CO + H <=> HCCO + H2 2.000e+08 0.000 8000.00 0 0 0 -CH2CO + O <=> CH2 + CO2 1.750e+06 0.000 1350.00 0 0 0 -CH2CO + O <=> HCCO + OH 1.000e+07 0.000 8000.00 0 0 0 -CH2CO + OH <=> HCCO + H2O 1.000e+07 0.000 2000.00 0 0 0 -CH2CO + OH <=> CH2OH + CO 2.000e+06 0.000 -1010.00 0 0 0 -CH2(S) + CH2CO <=> C2H4 + CO 1.600e+08 0.000 0.00 0 0 0 -HCCO + OH <=> H2 + CO + CO 1.000e+08 0.000 0.00 0 0 0 -H + HCCO <=> CH2(S) + CO 1.100e+07 0.000 0.00 0 0 0 -HCCO + O <=> H + CO + CO 8.000e+07 0.000 0.00 0 0 0 -HCCO + O2 <=> OH + CO + CO 4.200e+04 0.000 850.00 0 0 0 -CH + CH2O <=> H + CH2CO 9.460e+07 0.000 -515.00 0 0 0 -CH + HCCO <=> CO + C2H2 5.000e+07 0.000 0.00 0 0 0 -C2H4 + H <=> C2H3 + H2 5.070e+01 1.930 12950.00 0 0 0 -C2H4 + O <=> CH3 + HCO 8.564e+00 1.880 183.00 0 0 0 -C2H4 + O <=> CH2CHO + H 4.986e+00 1.880 183.00 0 0 0 -C2H4 + OH <=> C2H3 + H2O 1.800e+00 2.000 2500.00 0 0 0 -C2H4 + CH3 <=> C2H3 + CH4 6.620e-06 3.700 9500.00 0 0 0 -C2H4 + O2 <=> C2H3 + HO2 4.000e+07 0.000 58200.00 0 0 0 -C2H4 + CH3O <=> C2H3 + CH3OH 1.200e+05 0.000 6750.00 0 0 0 -C2H4 + CH3O2 <=> C2H3 + CH3O2H 2.230e+06 0.000 17190.00 0 0 0 -C2H4 + C2H5O2 <=> C2H3 + C2H5O2H 2.230e+06 0.000 17190.00 0 0 0 -C2H4 + CH3CO3 <=> C2H3 + CH3CO3H 1.130e+07 0.000 30430.00 0 0 0 -C2H4 + CH3O2 <=> C2H4O1-2 + CH3O 2.820e+06 0.000 17110.00 0 0 0 -C2H4 + C2H5O2 <=> C2H4O1-2 + C2H5O 2.820e+06 0.000 17110.00 0 0 0 -C2H4 + HO2 <=> C2H4O1-2 + OH 2.230e+06 0.000 17190.00 0 0 0 -CH + CH4 <=> C2H4 + H 6.000e+07 0.000 0.00 0 0 0 -C2H3 + O2 <=> HCO + CH2O 4.580e+10 -1.390 1015.00 0 0 0 -C2H3 + O2 <=> HO2 + C2H2 1.337e+00 1.610 -384.00 0 0 0 -C2H3 + O2 <=> O + CH2CHO 1.000e+05 0.290 11.00 0 0 0 -CH3 + C2H3 <=> CH4 + C2H2 3.920e+05 0.000 0.00 0 0 0 -C2H3 + H <=> C2H2 + H2 3.000e+07 0.000 0.00 0 0 0 -C2H3 + OH <=> C2H2 + H2O 5.000e+06 0.000 0.00 0 0 0 -C2H2 + O2 <=> HCCO + OH 2.000e+02 1.500 30100.00 0 0 0 -O + C2H2 <=> C2H + OH 4.600e+13 -1.400 28950.00 0 0 0 -C2H2 + O <=> CH2 + CO 6.940e+00 2.000 1900.00 0 0 0 -C2H2 + O <=> HCCO + H 1.350e+01 2.000 1900.00 0 0 0 -C2H2 + OH <=> C2H + H2O 3.370e+01 2.000 14000.00 0 0 0 -C2H2 + OH <=> CH2CO + H 3.236e+07 0.000 12000.00 0 0 0 -C2H2 + OH <=> CH3 + CO 4.830e-10 4.000 -2000.00 0 0 0 -OH + C2H2 <=> H + HCCOH 5.040e-01 2.300 13500.00 0 0 0 -H + HCCOH <=> H + CH2CO 1.000e+07 0.000 0.00 0 0 0 -C2H5OH + O2 <=> PC2H4OH + HO2 2.000e+07 0.000 52800.00 0 0 0 -C2H5OH + O2 <=> SC2H4OH + HO2 1.500e+07 0.000 50150.00 0 0 0 -C2H5OH + OH <=> PC2H4OH + H2O 1.740e+05 0.270 600.00 0 0 0 -C2H5OH + OH <=> SC2H4OH + H2O 4.640e+05 0.150 0.00 0 0 0 -C2H5OH + OH <=> C2H5O + H2O 7.460e+05 0.300 1634.00 0 0 0 -C2H5OH + H <=> PC2H4OH + H2 1.230e+01 1.800 5098.00 0 0 0 -C2H5OH + H <=> SC2H4OH + H2 2.580e+01 1.650 2827.00 0 0 0 -C2H5OH + H <=> C2H5O + H2 1.500e+01 1.600 3038.00 0 0 0 -C2H5OH + HO2 <=> PC2H4OH + H2O2 1.230e-02 2.550 15750.00 0 0 0 -C2H5OH + HO2 <=> SC2H4OH + H2O2 8.200e-03 2.550 10750.00 0 0 0 -C2H5OH + HO2 <=> C2H5O + H2O2 2.500e+06 0.000 24000.00 0 0 0 -C2H5OH + CH3O2 <=> PC2H4OH + CH3O2H 1.230e-02 2.550 15750.00 0 0 0 -C2H5OH + CH3O2 <=> SC2H4OH + CH3O2H 8.200e-03 2.550 10750.00 0 0 0 -C2H5OH + CH3O2 <=> C2H5O + CH3O2H 2.500e+06 0.000 24000.00 0 0 0 -C2H5OH + O <=> PC2H4OH + OH 9.410e+01 1.700 5459.00 0 0 0 -C2H5OH + O <=> SC2H4OH + OH 1.880e+01 1.850 1824.00 0 0 0 -C2H5OH + O <=> C2H5O + OH 1.580e+01 2.000 4448.00 0 0 0 -C2H5OH + CH3 <=> PC2H4OH + CH4 1.330e-04 3.180 9362.00 0 0 0 -C2H5OH + CH3 <=> SC2H4OH + CH4 4.440e-04 2.900 7690.00 0 0 0 -C2H5OH + CH3 <=> C2H5O + CH4 1.340e-04 2.920 7452.00 0 0 0 -C2H5OH + C2H5 <=> PC2H4OH + C2H6 5.000e+04 0.000 13400.00 0 0 0 -C2H5OH + C2H5 <=> SC2H4OH + C2H6 5.000e+04 0.000 10400.00 0 0 0 -C2H4 + OH <=> PC2H4OH 4.170e+14 -2.840 1240.00 0 0 0 -SC2H4OH <=> CH3CHO + H 1.000e+14 0.000 25000.00 0 0 0 -O2C2H4OH <=> PC2H4OH + O2 3.900e+16 -1.000 30000.00 0 0 0 -O2C2H4OH <=> OH + CH2O + CH2O 3.125e+09 0.000 18900.00 0 0 0 -SC2H4OH + O2 <=> CH3CHO + HO2 3.810e+00 2.000 1641.00 0 0 0 -CH3COCH3 + OH <=> CH3COCH2 + H2O 1.250e-01 2.480 445.00 0 0 0 -CH3COCH3 + H <=> CH3COCH2 + H2 9.800e-01 2.430 5160.00 0 0 0 -CH3COCH3 + O <=> CH3COCH2 + OH 5.130e+05 0.210 4890.00 0 0 0 -CH3COCH3 + CH3 <=> CH3COCH2 + CH4 3.960e+05 0.000 9784.00 0 0 0 -CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH 4.340e+05 0.000 6460.00 0 0 0 -CH3COCH3 + O2 <=> CH3COCH2 + HO2 6.030e+07 0.000 48500.00 0 0 0 -CH3COCH3 + HO2 <=> CH3COCH2 + H2O2 1.700e+07 0.000 20460.00 0 0 0 -CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H 1.700e+07 0.000 20460.00 0 0 0 -CH3COCH2 <=> CH2CO + CH3 1.000e+14 0.000 31000.00 0 0 0 -CH3COCH2 + O2 <=> CH3COCH2O2 1.200e+05 0.000 -1100.00 0 0 0 -CH3COCH3 + CH3COCH2O2 <=> CH3COCH2 + CH3COCH2O2H 1.000e+05 0.000 5000.00 0 0 0 -CH2O + CH3COCH2O2 <=> HCO + CH3COCH2O2H 1.288e+05 0.000 9000.00 0 0 0 -HO2 + CH3COCH2O2 <=> CH3COCH2O2H + O2 1.000e+06 0.000 0.00 0 0 0 -CH3COCH2O2H <=> CH3COCH2O + OH 1.000e+16 0.000 43000.00 0 0 0 -CH3CO + CH2O <=> CH3COCH2O 1.000e+05 0.000 11900.00 0 0 0 -C2H3 + HCO <=> C2H3CHO 1.810e+07 0.000 0.00 0 0 0 -C2H3CHO + H <=> C2H3CO + H2 1.340e+07 0.000 3300.00 0 0 0 -C2H3CHO + O <=> C2H3CO + OH 5.940e+06 0.000 1868.00 0 0 0 -C2H3CHO + H <=> C2H4 + HCO 2.000e+07 0.000 3500.00 0 0 0 -C2H3CHO + O <=> CH2CO + HCO + H 5.000e+01 1.760 76.00 0 0 0 -C2H3CHO + OH <=> C2H3CO + H2O 9.240e+00 1.500 -962.00 0 0 0 -C2H3CHO + O2 <=> C2H3CO + HO2 1.005e+07 0.000 40700.00 0 0 0 -C2H3CHO + HO2 <=> C2H3CO + H2O2 3.010e+06 0.000 11920.00 0 0 0 -C2H3CHO + CH3 <=> C2H3CO + CH4 2.608e+00 1.780 5911.00 0 0 0 -C2H3CHO + C2H3 <=> C2H3CO + C2H4 1.740e+06 0.000 8440.00 0 0 0 -C2H3CHO + CH3O <=> C2H3CO + CH3OH 1.000e+06 0.000 3300.00 0 0 0 -C2H3CHO + CH3O2 <=> C2H3CO + CH3O2H 3.010e+06 0.000 11920.00 0 0 0 -C2H3 + CO <=> C2H3CO 1.510e+05 0.000 4810.00 0 0 0 -C2H3CO + O2 <=> CH2CHO + CO2 5.400e+14 -2.720 7000.00 0 0 0 -C2H3CO + O <=> C2H3 + CO2 1.000e+08 0.000 0.00 0 0 0 -C2H5 + HCO <=> C2H5CHO 1.810e+07 0.000 0.00 0 0 0 -C2H5CHO + H <=> C2H5CO + H2 4.000e+07 0.000 4200.00 0 0 0 -C2H5CHO + O <=> C2H5CO + OH 5.000e+06 0.000 1790.00 0 0 0 -C2H5CHO + OH <=> C2H5CO + H2O 2.690e+04 0.760 -340.00 0 0 0 -C2H5CHO + CH3 <=> C2H5CO + CH4 2.608e+00 1.780 5911.00 0 0 0 -C2H5CHO + HO2 <=> C2H5CO + H2O2 2.800e+06 0.000 13600.00 0 0 0 -C2H5CHO + CH3O <=> C2H5CO + CH3OH 1.000e+06 0.000 3300.00 0 0 0 -C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H 3.010e+06 0.000 11920.00 0 0 0 -C2H5CHO + C2H5 <=> C2H5CO + C2H6 1.000e+06 0.000 8000.00 0 0 0 -C2H5CHO + C2H5O <=> C2H5CO + C2H5OH 6.026e+05 0.000 3300.00 0 0 0 -C2H5CHO + C2H5O2 <=> C2H5CO + C2H5O2H 3.010e+06 0.000 11920.00 0 0 0 -C2H5CHO + O2 <=> C2H5CO + HO2 1.005e+07 0.000 40700.00 0 0 0 -C2H5CHO + CH3CO3 <=> C2H5CO + CH3CO3H 3.010e+06 0.000 11920.00 0 0 0 -C2H5CHO + C2H3 <=> C2H5CO + C2H4 1.700e+06 0.000 8440.00 0 0 0 -C2H5 + CO <=> C2H5CO 1.510e+05 0.000 4810.00 0 0 0 -CH3OCH3 + OH <=> CH3OCH2 + H2O 9.350e-01 2.290 -781.00 0 0 0 -CH3OCH3 + H <=> CH3OCH2 + H2 3.612e-02 2.880 2996.00 0 0 0 -CH3OCH3 + O <=> CH3OCH2 + OH 7.750e+02 1.360 2250.00 0 0 0 -CH3OCH3 + HO2 <=> CH3OCH2 + H2O2 1.344e+07 0.000 17690.00 0 0 0 -CH3OCH3 + CH3O2 <=> CH3OCH2 + CH3O2H 1.344e+07 0.000 17690.00 0 0 0 -CH3OCH3 + CH3 <=> CH3OCH2 + CH4 1.445e-12 5.730 5699.00 0 0 0 -CH3OCH3 + O2 <=> CH3OCH2 + HO2 4.100e+07 0.000 44910.00 0 0 0 -CH3OCH3 + CH3O <=> CH3OCH2 + CH3OH 6.020e+05 0.000 4074.00 0 0 0 -CH3OCH3 + CH3OCH2O2 <=> CH3OCH2 + CH3OCH2O2H 5.000e+06 0.000 17690.00 0 0 0 -CH3OCH3 + O2CHO <=> CH3OCH2 + HO2CHO 4.425e-02 2.600 13910.00 0 0 0 -CH3OCH3 + OCHO <=> CH3OCH2 + HCOOH 1.000e+07 0.000 17690.00 0 0 0 -CH3OCH2 <=> CH2O + CH3 1.600e+13 0.000 25500.00 0 0 0 -CH3OCH2 + CH3O <=> CH3OCH3 + CH2O 2.410e+07 0.000 0.00 0 0 0 -CH3OCH2 + CH2O <=> CH3OCH3 + HCO 5.490e-03 2.800 5862.00 0 0 0 -CH3OCH2 + CH3CHO <=> CH3OCH3 + CH3CO 1.260e+06 0.000 8499.00 0 0 0 -CH3OCH2 + O2 <=> CH3OCH2O2 2.000e+06 0.000 0.00 0 0 0 -CH3OCH2O2 + CH2O <=> CH3OCH2O2H + HCO 1.000e+06 0.000 11660.00 0 0 0 -CH3OCH2O2 + CH3CHO <=> CH3OCH2O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -CH3OCH2O2 + CH3OCH2O2 <=> O2 + CH3OCH2O + CH3OCH2O 2.210e+17 -4.500 0.00 0 0 0 -CH3OCH2O + OH <=> CH3OCH2O2H 2.000e+07 0.000 0.00 0 0 0 -CH3O + CH2O <=> CH3OCH2O 1.000e+05 0.000 11900.00 0 0 0 -CH3OCH2O2 <=> CH2OCH2O2H 6.000e+10 0.000 21580.00 0 0 0 -CH2OCH2O2H <=> OH + CH2O + CH2O 1.500e+13 0.000 20760.00 0 0 0 -CH2OCH2O2H + O2 <=> O2CH2OCH2O2H 7.000e+05 0.000 0.00 0 0 0 -O2CH2OCH2O2H <=> HO2CH2OCHO + OH 4.000e+10 0.000 18580.00 0 0 0 -NC3H7 + H <=> C3H8 1.000e+08 0.000 0.00 0 0 0 -IC3H7 + H <=> C3H8 1.000e+08 0.000 0.00 0 0 0 -C3H8 + O2 <=> IC3H7 + HO2 2.000e+07 0.000 49640.00 0 0 0 -C3H8 + O2 <=> NC3H7 + HO2 6.000e+07 0.000 52290.00 0 0 0 -H + C3H8 <=> H2 + IC3H7 1.300e+00 2.400 4471.00 0 0 0 -H + C3H8 <=> H2 + NC3H7 1.330e+00 2.540 6756.00 0 0 0 -C3H8 + O <=> IC3H7 + OH 5.490e-01 2.500 3140.00 0 0 0 -C3H8 + O <=> NC3H7 + OH 3.710e+00 2.400 5505.00 0 0 0 -C3H8 + OH <=> NC3H7 + H2O 1.054e+04 0.970 1586.00 0 0 0 -C3H8 + OH <=> IC3H7 + H2O 4.670e+01 1.610 -35.00 0 0 0 -C3H8 + HO2 <=> IC3H7 + H2O2 5.880e-02 2.500 14860.00 0 0 0 -C3H8 + HO2 <=> NC3H7 + H2O2 8.100e-02 2.500 16690.00 0 0 0 -CH3 + C3H8 <=> CH4 + IC3H7 6.400e-02 2.170 7520.00 0 0 0 -CH3 + C3H8 <=> CH4 + NC3H7 9.040e-07 3.650 7154.00 0 0 0 -IC3H7 + C3H8 <=> NC3H7 + C3H8 3.000e+04 0.000 12900.00 0 0 0 -C2H3 + C3H8 <=> C2H4 + IC3H7 1.000e+05 0.000 10400.00 0 0 0 -C2H3 + C3H8 <=> C2H4 + NC3H7 1.000e+05 0.000 10400.00 0 0 0 -C2H5 + C3H8 <=> C2H6 + IC3H7 1.000e+05 0.000 10400.00 0 0 0 -C2H5 + C3H8 <=> C2H6 + NC3H7 1.000e+05 0.000 10400.00 0 0 0 -C3H8 + C3H5-A <=> NC3H7 + C3H6 7.940e+05 0.000 20500.00 0 0 0 -C3H8 + C3H5-A <=> IC3H7 + C3H6 7.940e+05 0.000 16200.00 0 0 0 -C3H8 + CH3O <=> NC3H7 + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -C3H8 + CH3O <=> IC3H7 + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -CH3O2 + C3H8 <=> CH3O2H + NC3H7 8.100e-02 2.500 16690.00 0 0 0 -CH3O2 + C3H8 <=> CH3O2H + IC3H7 5.880e-02 2.500 14860.00 0 0 0 -C2H5O2 + C3H8 <=> C2H5O2H + NC3H7 8.100e-02 2.500 16690.00 0 0 0 -C2H5O2 + C3H8 <=> C2H5O2H + IC3H7 5.880e-02 2.500 14860.00 0 0 0 -NC3H7O2 + C3H8 <=> NC3H7O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -NC3H7O2 + C3H8 <=> NC3H7O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -IC3H7O2 + C3H8 <=> IC3H7O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -IC3H7O2 + C3H8 <=> IC3H7O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -C3H8 + CH3CO3 <=> IC3H7 + CH3CO3H 2.000e+06 0.000 17000.00 0 0 0 -C3H8 + CH3CO3 <=> NC3H7 + CH3CO3H 1.700e+07 0.000 20460.00 0 0 0 -C3H8 + O2CHO <=> NC3H7 + HO2CHO 5.520e-02 2.550 16480.00 0 0 0 -C3H8 + O2CHO <=> IC3H7 + HO2CHO 1.475e-02 2.600 13910.00 0 0 0 -H + C3H6 <=> IC3H7 2.640e+07 0.000 2160.00 0 0 0 -IC3H7 + H <=> C2H5 + CH3 2.000e+07 0.000 0.00 0 0 0 -IC3H7 + O2 <=> C3H6 + HO2 4.500e-25 0.000 5020.00 0 0 0 -IC3H7 + OH <=> C3H6 + H2O 2.410e+07 0.000 0.00 0 0 0 -IC3H7 + O <=> CH3COCH3 + H 4.818e+07 0.000 0.00 0 0 0 -IC3H7 + O <=> CH3CHO + CH3 4.818e+07 0.000 0.00 0 0 0 -NC3H7 <=> CH3 + C2H4 9.970e+40 -8.600 41430.00 0 0 0 -NC3H7 <=> H + C3H6 8.780e+39 -8.100 46580.00 0 0 0 -NC3H7 + O2 <=> C3H6 + HO2 3.000e-25 0.000 3000.00 0 0 0 -C2H5CHO + NC3H7 <=> C2H5CO + C3H8 1.700e+06 0.000 8440.00 0 0 0 -C2H5CHO + IC3H7 <=> C2H5CO + C3H8 1.700e+06 0.000 8440.00 0 0 0 -C2H5CHO + C3H5-A <=> C2H5CO + C3H6 1.700e+06 0.000 8440.00 0 0 0 -C3H6 <=> C3H5-S + H 7.710e+69 -16.090 140000.00 0 0 0 -C3H6 <=> C3H5-T + H 5.620e+71 -16.580 139300.00 0 0 0 -C3H6 + O <=> C2H5 + HCO 1.580e+01 1.760 -1216.00 0 0 0 -C3H6 + O <=> CH2CO + CH3 + H 2.500e+01 1.760 76.00 0 0 0 -C3H6 + O <=> CH3CHCO + H + H 2.500e+01 1.760 76.00 0 0 0 -C3H6 + O <=> C3H5-A + OH 5.240e+05 0.700 5884.00 0 0 0 -C3H6 + O <=> C3H5-S + OH 1.200e+05 0.700 8959.00 0 0 0 -C3H6 + O <=> C3H5-T + OH 6.030e+04 0.700 7632.00 0 0 0 -C3H6 + OH <=> C3H5-A + H2O 3.120e+00 2.000 -298.00 0 0 0 -C3H6 + OH <=> C3H5-S + H2O 2.110e+00 2.000 2778.00 0 0 0 -C3H6 + OH <=> C3H5-T + H2O 1.110e+00 2.000 1451.00 0 0 0 -C3H6 + HO2 <=> C3H5-A + H2O2 2.700e-02 2.500 12340.00 0 0 0 -C3H6 + HO2 <=> C3H5-S + H2O2 1.800e-02 2.500 27620.00 0 0 0 -C3H6 + HO2 <=> C3H5-T + H2O2 9.000e-03 2.500 23590.00 0 0 0 -C3H6 + H <=> C3H5-A + H2 1.730e-01 2.500 2490.00 0 0 0 -C3H6 + H <=> C3H5-T + H2 4.000e-01 2.500 9790.00 0 0 0 -C3H6 + H <=> C3H5-S + H2 8.040e-01 2.500 12283.00 0 0 0 -C3H6 + O2 <=> C3H5-A + HO2 4.000e+06 0.000 39900.00 0 0 0 -C3H6 + O2 <=> C3H5-S + HO2 2.000e+06 0.000 62900.00 0 0 0 -C3H6 + O2 <=> C3H5-T + HO2 1.400e+06 0.000 60700.00 0 0 0 -C3H6 + CH3 <=> C3H5-A + CH4 2.210e-06 3.500 5675.00 0 0 0 -C3H6 + CH3 <=> C3H5-S + CH4 1.348e-06 3.500 12850.00 0 0 0 -C3H6 + CH3 <=> C3H5-T + CH4 8.400e-07 3.500 11660.00 0 0 0 -C3H6 + C2H5 <=> C3H5-A + C2H6 1.000e+05 0.000 9800.00 0 0 0 -C3H6 + CH3CO3 <=> C3H5-A + CH3CO3H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + CH3O2 <=> C3H5-A + CH3O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + HO2 <=> C3H6O1-2 + OH 1.290e+06 0.000 14900.00 0 0 0 -C3H6 + C2H5O2 <=> C3H5-A + C2H5O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + NC3H7O2 <=> C3H5-A + NC3H7O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + IC3H7O2 <=> C3H5-A + IC3H7O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + OH <=> C3H6OH 9.930e+05 0.000 -960.00 0 0 0 -C3H6OH + O2 <=> HOC3H6O2 1.200e+05 0.000 -1100.00 0 0 0 -HOC3H6O2 <=> CH3CHO + CH2O + OH 1.250e+10 0.000 18900.00 0 0 0 -C3H5-A + H <=> C3H4-A + H2 1.800e+07 0.000 0.00 0 0 0 -C3H5-A + O <=> C2H3CHO + H 6.000e+07 0.000 0.00 0 0 0 -C3H5-A + OH <=> C3H4-A + H2O 6.000e+06 0.000 0.00 0 0 0 -C3H5-A + HCO <=> C3H6 + CO 6.000e+07 0.000 0.00 0 0 0 -C3H5-A + CH3 <=> C3H4-A + CH4 3.000e+06 -0.320 -131.00 0 0 0 -C3H5-A + CH3O2 <=> C3H5O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -C3H5-A + C2H5 <=> C2H6 + C3H4-A 4.000e+05 0.000 0.00 0 0 0 -C3H5-A + C2H5 <=> C2H4 + C3H6 4.000e+05 0.000 0.00 0 0 0 -C3H5-A + C2H3 <=> C2H4 + C3H4-A 1.000e+06 0.000 0.00 0 0 0 -C3H5-A + C3H5-A <=> C3H4-A + C3H6 8.430e+04 0.000 -262.00 0 0 0 -C3H5-A + HO2 <=> C3H5O + OH 7.000e+06 0.000 -1000.00 0 0 0 -C3H5-S + H <=> C3H4-P + H2 3.340e+06 0.000 0.00 0 0 0 -C3H5-S + O <=> C2H4 + HCO 6.000e+07 0.000 0.00 0 0 0 -C3H5-S + OH <=> C2H4 + HCO + H 5.000e+06 0.000 0.00 0 0 0 -C3H5-S + O2 <=> CH3CHO + HCO 1.000e+05 0.000 0.00 0 0 0 -C3H5-S + HO2 <=> C2H4 + HCO + OH 2.000e+07 0.000 0.00 0 0 0 -C3H5-S + HCO <=> C3H6 + CO 9.000e+07 0.000 0.00 0 0 0 -C3H5-S + CH3 <=> C3H4-P + CH4 1.000e+05 0.000 0.00 0 0 0 -C3H5-T + H <=> C3H4-P + H2 3.340e+06 0.000 0.00 0 0 0 -C3H5-T + O <=> CH3 + CH2CO 6.000e+07 0.000 0.00 0 0 0 -C3H5-T + OH <=> CH3 + CH2CO + H 5.000e+06 0.000 0.00 0 0 0 -C3H5-T + O2 <=> CH3CO + CH2O 1.000e+05 0.000 0.00 0 0 0 -C3H5-T + HO2 <=> CH3 + CH2CO + OH 2.000e+07 0.000 0.00 0 0 0 -C3H5-T + HCO <=> C3H6 + CO 9.000e+07 0.000 0.00 0 0 0 -C3H5-T + CH3 <=> C3H4-P + CH4 1.000e+05 0.000 0.00 0 0 0 -C3H4-A + H <=> C3H3 + H2 1.300e+00 2.000 5500.00 0 0 0 -C3H4-A + O <=> C2H4 + CO 2.000e+01 1.800 1000.00 0 0 0 -C3H4-A + OH <=> C3H3 + H2O 5.300e+00 2.000 2000.00 0 0 0 -C3H4-A + CH3 <=> C3H3 + CH4 1.300e+06 0.000 7700.00 0 0 0 -C3H4-A + C2H <=> C2H2 + C3H3 1.000e+07 0.000 0.00 0 0 0 -C3H4-A + C3H4-A <=> C3H5-A + C3H3 5.000e+08 0.000 64746.70 0 0 0 -C3H4-A + C3H5-A <=> C3H3 + C3H6 2.000e+05 0.000 7700.00 0 0 0 -C3H4-P + H <=> C3H3 + H2 1.300e+00 2.000 5500.00 0 0 0 -C3H4-P + C3H3 <=> C3H4-A + C3H3 6.140e+00 1.740 10450.00 0 0 0 -C3H4-P + O <=> HCCO + CH3 7.300e+06 0.000 2250.00 0 0 0 -C3H4-P + O <=> C2H4 + CO 1.000e+07 0.000 2250.00 0 0 0 -C3H4-P + OH <=> C3H3 + H2O 1.000e+00 2.000 100.00 0 0 0 -C3H4-P + C2H <=> C2H2 + C3H3 1.000e+07 0.000 0.00 0 0 0 -C3H4-P + CH3 <=> C3H3 + CH4 1.800e+06 0.000 7700.00 0 0 0 -C3H4-P + C2H3 <=> C3H3 + C2H4 1.000e+06 0.000 7700.00 0 0 0 -C3H4-P + C3H5-A <=> C3H3 + C3H6 1.000e+06 0.000 7700.00 0 0 0 -C3H3 + H <=> C3H4-P 1.500e+07 0.000 0.00 0 0 0 -C3H3 + H <=> C3H4-A 2.500e+06 0.000 0.00 0 0 0 -C3H3 + H <=> C3H2 + H2 5.000e+07 0.000 1000.00 0 0 0 -C3H3 + O <=> CH2O + C2H 2.000e+07 0.000 0.00 0 0 0 -C3H3 + OH <=> C3H2 + H2O 2.000e+07 0.000 0.00 0 0 0 -C3H3 + O2 <=> CH2CO + HCO 3.000e+04 0.000 2868.00 0 0 0 -C3H3 + HO2 <=> OH + CO + C2H3 8.000e+05 0.000 0.00 0 0 0 -C3H3 + HO2 <=> C3H4-A + O2 3.000e+05 0.000 0.00 0 0 0 -C3H3 + HO2 <=> C3H4-P + O2 2.500e+06 0.000 0.00 0 0 0 -C3H3 + HCO <=> C3H4-A + CO 2.500e+07 0.000 0.00 0 0 0 -C3H3 + HCO <=> C3H4-P + CO 2.500e+07 0.000 0.00 0 0 0 -C3H3 + HCCO <=> C4H4 + CO 2.500e+07 0.000 0.00 0 0 0 -C3H3 + CH <=> C4H3-I + H 5.000e+07 0.000 0.00 0 0 0 -C3H3 + CH2 <=> C4H4 + H 5.000e+07 0.000 0.00 0 0 0 -C2H5 + C2H <=> C3H3 + CH3 1.810e+07 0.000 0.00 0 0 0 -C3H2 + H <=> C3H3 1.000e+07 0.000 0.00 0 0 0 -C3H2 + O <=> C2H2 + CO 6.800e+07 0.000 0.00 0 0 0 -C3H2 + OH <=> HCO + C2H2 6.800e+07 0.000 0.00 0 0 0 -C3H2 + O2 <=> HCCO + H + CO 2.000e+06 0.000 1000.00 0 0 0 -C3H2 + CH <=> C4H2 + H 5.000e+07 0.000 0.00 0 0 0 -C3H2 + CH2 <=> C4H3-N + H 5.000e+07 0.000 0.00 0 0 0 -C3H2 + CH3 <=> C4H4 + H 5.000e+06 0.000 0.00 0 0 0 -C3H2 + HCCO <=> C4H3-N + CO 1.000e+07 0.000 0.00 0 0 0 -C3H2 + O2 <=> HCO + HCCO 5.000e+07 0.000 0.00 0 0 0 -CH3CHCO + OH <=> C2H5 + CO2 1.730e+06 0.000 -1010.00 0 0 0 -CH3CHCO + OH <=> SC2H4OH + CO 2.000e+06 0.000 -1010.00 0 0 0 -CH3CHCO + H <=> C2H5 + CO 4.400e+06 0.000 1459.00 0 0 0 -CH3CHCO + O <=> CH3CHO + CO 3.200e+06 0.000 -437.00 0 0 0 -NC3H7 + HO2 <=> NC3H7O + OH 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7 + HO2 <=> IC3H7O + OH 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + NC3H7 <=> CH3O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + IC3H7 <=> CH3O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7 + O2 <=> NC3H7O2 4.520e+06 0.000 0.00 0 0 0 -IC3H7 + O2 <=> IC3H7O2 7.540e+06 0.000 0.00 0 0 0 -NC3H7O2 + CH2O <=> NC3H7O2H + HCO 5.600e+06 0.000 13600.00 0 0 0 -NC3H7O2 + CH3CHO <=> NC3H7O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -IC3H7O2 + CH2O <=> IC3H7O2H + HCO 5.600e+06 0.000 13600.00 0 0 0 -IC3H7O2 + CH3CHO <=> IC3H7O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -NC3H7O2 + HO2 <=> NC3H7O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -IC3H7O2 + HO2 <=> IC3H7O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -C2H4 + NC3H7O2 <=> C2H3 + NC3H7O2H 1.130e+07 0.000 30430.00 0 0 0 -C2H4 + IC3H7O2 <=> C2H3 + IC3H7O2H 1.130e+07 0.000 30430.00 0 0 0 -CH3OH + NC3H7O2 <=> CH2OH + NC3H7O2H 6.300e+06 0.000 19360.00 0 0 0 -CH3OH + IC3H7O2 <=> CH2OH + IC3H7O2H 6.300e+06 0.000 19360.00 0 0 0 -C2H3CHO + NC3H7O2 <=> C2H3CO + NC3H7O2H 2.800e+06 0.000 13600.00 0 0 0 -C2H3CHO + IC3H7O2 <=> C2H3CO + IC3H7O2H 2.800e+06 0.000 13600.00 0 0 0 -CH4 + NC3H7O2 <=> CH3 + NC3H7O2H 1.120e+07 0.000 24640.00 0 0 0 -CH4 + IC3H7O2 <=> CH3 + IC3H7O2H 1.120e+07 0.000 24640.00 0 0 0 -NC3H7O2 + CH3O2 <=> NC3H7O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + CH3O2 <=> IC3H7O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -H2 + NC3H7O2 <=> H + NC3H7O2H 3.010e+07 0.000 26030.00 0 0 0 -H2 + IC3H7O2 <=> H + IC3H7O2H 3.010e+07 0.000 26030.00 0 0 0 -IC3H7O2 + C2H6 <=> IC3H7O2H + C2H5 1.700e+07 0.000 20460.00 0 0 0 -NC3H7O2 + C2H6 <=> NC3H7O2H + C2H5 1.700e+07 0.000 20460.00 0 0 0 -IC3H7O2 + C2H5CHO <=> IC3H7O2H + C2H5CO 2.000e+05 0.000 9500.00 0 0 0 -NC3H7O2 + C2H5CHO <=> NC3H7O2H + C2H5CO 2.000e+05 0.000 9500.00 0 0 0 -IC3H7O2 + CH3CO3 <=> IC3H7O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -NC3H7O2 + CH3CO3 <=> NC3H7O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + C2H5O2 <=> IC3H7O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -NC3H7O2 + C2H5O2 <=> NC3H7O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + IC3H7O2 <=> O2 + IC3H7O + IC3H7O 1.400e+10 -1.610 1860.00 0 0 0 -NC3H7O2 + NC3H7O2 <=> O2 + NC3H7O + NC3H7O 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + NC3H7O2 <=> IC3H7O + NC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + CH3 <=> IC3H7O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + C2H5 <=> IC3H7O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + IC3H7 <=> IC3H7O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + NC3H7 <=> IC3H7O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + C3H5-A <=> IC3H7O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + CH3 <=> NC3H7O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + C2H5 <=> NC3H7O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + IC3H7 <=> NC3H7O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + NC3H7 <=> NC3H7O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + C3H5-A <=> NC3H7O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2H <=> NC3H7O + OH 1.500e+16 0.000 42500.00 0 0 0 -IC3H7O2H <=> IC3H7O + OH 9.450e+15 0.000 42600.00 0 0 0 -C2H5 + CH2O <=> NC3H7O 1.000e+05 0.000 3496.00 0 0 0 -C2H5CHO + H <=> NC3H7O 4.000e+06 0.000 6260.00 0 0 0 -CH3 + CH3CHO <=> IC3H7O 1.000e+05 0.000 9256.00 0 0 0 -CH3COCH3 + H <=> IC3H7O 2.000e+06 0.000 7270.00 0 0 0 -IC3H7O + O2 <=> CH3COCH3 + HO2 9.090e+03 0.000 390.00 0 0 0 -NC3H7O2 <=> C3H6OOH1-2 6.000e+11 0.000 26850.00 0 0 0 -NC3H7O2 <=> C3H6OOH1-3 1.125e+11 0.000 24400.00 0 0 0 -IC3H7O2 <=> C3H6OOH2-1 1.800e+12 0.000 29400.00 0 0 0 -IC3H7O2 <=> C3H6OOH2-2 1.230e+35 -6.960 48880.00 0 0 0 -C3H6OOH1-2 <=> C3H6O1-2 + OH 6.000e+11 0.000 22000.00 0 0 0 -C3H6OOH1-3 <=> C3H6O1-3 + OH 7.500e+10 0.000 15250.00 0 0 0 -C3H6OOH2-1 <=> C3H6O1-2 + OH 6.000e+11 0.000 22000.00 0 0 0 -C3H6 + HO2 <=> C3H6OOH1-2 1.000e+05 0.000 11000.00 0 0 0 -C3H6 + HO2 <=> C3H6OOH2-1 1.000e+05 0.000 11750.00 0 0 0 -C3H6OOH1-3 <=> OH + CH2O + C2H4 3.035e+15 -0.790 27400.00 0 0 0 -C3H6OOH2-1 <=> C2H3OOH + CH3 6.540e+27 -5.140 38320.00 0 0 0 -C3H6OOH1-2 <=> C2H4 + CH2O + OH 1.310e+33 -7.010 48120.00 0 0 0 -C3H6OOH2-2 <=> CH3COCH3 + OH 9.000e+14 0.000 1500.00 0 0 0 -C3H6OOH1-2 + O2 <=> C3H6OOH1-2O2 5.000e+06 0.000 0.00 0 0 0 -C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2 4.520e+06 0.000 0.00 0 0 0 -C3H6OOH2-1 + O2 <=> C3H6OOH2-1O2 4.520e+06 0.000 0.00 0 0 0 -C3H6OOH1-2O2 <=> C3KET12 + OH 6.000e+11 0.000 26400.00 0 0 0 -C3H6OOH1-3O2 <=> C3KET13 + OH 7.500e+10 0.000 21400.00 0 0 0 -C3H6OOH2-1O2 <=> CH3COCH2O2H + OH 3.000e+11 0.000 23850.00 0 0 0 -C3H6OOH2-1O2 <=> C3H51-2,3OOH 1.125e+11 0.000 24400.00 0 0 0 -C3H6OOH1-2O2 <=> C3H51-2,3OOH 9.000e+11 0.000 29400.00 0 0 0 -C3H51-2,3OOH <=> AC3H5OOH + HO2 2.560e+13 -0.490 17770.00 0 0 0 -C3H6OOH1-3O2 <=> C3H52-1,3OOH 6.000e+11 0.000 26850.00 0 0 0 -C3H52-1,3OOH <=> AC3H5OOH + HO2 1.150e+14 -0.630 17250.00 0 0 0 -C3KET12 <=> CH3CHO + HCO + OH 9.450e+15 0.000 43000.00 0 0 0 -C3KET13 <=> CH2O + CH2CHO + OH 1.000e+16 0.000 43000.00 0 0 0 -CH3COCH2O2H <=> CH2O + CH3CO + OH 1.000e+16 0.000 43000.00 0 0 0 -C3H5O + OH <=> AC3H5OOH 2.000e+07 0.000 0.00 0 0 0 -C3H5O <=> C2H3CHO + H 1.000e+14 0.000 29100.00 0 0 0 -C2H3 + CH2O <=> C3H5O 1.500e+05 0.000 10600.00 0 0 0 -C3H5O + O2 <=> C2H3CHO + HO2 1.000e+06 0.000 6000.00 0 0 0 -C2H3OOH <=> CH2CHO + OH 8.400e+14 0.000 43000.00 0 0 0 -C3H6O1-2 <=> C2H4 + CH2O 6.000e+14 0.000 60000.00 0 0 0 -C3H6O1-2 + OH <=> CH2O + C2H3 + H2O 5.000e+06 0.000 0.00 0 0 0 -C3H6O1-2 + H <=> CH2O + C2H3 + H2 2.630e+01 2.000 5000.00 0 0 0 -C3H6O1-2 + O <=> CH2O + C2H3 + OH 8.430e+07 0.000 5200.00 0 0 0 -C3H6O1-2 + HO2 <=> CH2O + C2H3 + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C3H6O1-2 + CH3O2 <=> CH2O + C2H3 + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C3H6O1-2 + CH3 <=> CH2O + C2H3 + CH4 2.000e+05 0.000 10000.00 0 0 0 -C3H6O1-3 <=> C2H4 + CH2O 6.000e+14 0.000 60000.00 0 0 0 -C3H6O1-3 + OH <=> CH2O + C2H3 + H2O 5.000e+06 0.000 0.00 0 0 0 -C3H6O1-3 + O <=> CH2O + C2H3 + OH 8.430e+07 0.000 5200.00 0 0 0 -C3H6O1-3 + H <=> CH2O + C2H3 + H2 2.630e+01 2.000 5000.00 0 0 0 -C3H6O1-3 + CH3O2 <=> CH2O + C2H3 + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C3H6O1-3 + HO2 <=> CH2O + C2H3 + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C3H6O1-3 + CH3 <=> CH2O + C2H3 + CH4 2.000e+05 0.000 10000.00 0 0 0 -IC3H7O2 <=> C3H6 + HO2 1.015e+43 -9.410 41490.00 0 0 0 -NC3H7O2 <=> C3H6 + HO2 5.044e+38 -8.110 40490.00 0 0 0 -PC4H9 + H <=> C4H10 3.610e+07 0.000 0.00 0 0 0 -SC4H9 + H <=> C4H10 3.610e+07 0.000 0.00 0 0 0 -C4H10 + O2 <=> PC4H9 + HO2 6.000e+07 0.000 52340.00 0 0 0 -C4H10 + O2 <=> SC4H9 + HO2 4.000e+07 0.000 49800.00 0 0 0 -C4H10 + C3H5-A <=> PC4H9 + C3H6 7.940e+05 0.000 20500.00 0 0 0 -C4H10 + C3H5-A <=> SC4H9 + C3H6 3.160e+05 0.000 16400.00 0 0 0 -C4H10 + C2H5 <=> PC4H9 + C2H6 1.580e+05 0.000 12300.00 0 0 0 -C4H10 + C2H5 <=> SC4H9 + C2H6 1.000e+05 0.000 10400.00 0 0 0 -C4H10 + C2H3 <=> PC4H9 + C2H4 1.000e+06 0.000 18000.00 0 0 0 -C4H10 + C2H3 <=> SC4H9 + C2H4 8.000e+05 0.000 16800.00 0 0 0 -C4H10 + CH3 <=> PC4H9 + CH4 9.040e-07 3.650 7154.00 0 0 0 -C4H10 + CH3 <=> SC4H9 + CH4 3.020e-06 3.460 5481.00 0 0 0 -C4H10 + H <=> PC4H9 + H2 1.880e-01 2.750 6280.00 0 0 0 -C4H10 + H <=> SC4H9 + H2 2.600e+00 2.400 4471.00 0 0 0 -C4H10 + OH <=> PC4H9 + H2O 1.054e+04 0.970 1586.00 0 0 0 -C4H10 + OH <=> SC4H9 + H2O 9.340e+01 1.610 -35.00 0 0 0 -C4H10 + O <=> PC4H9 + OH 1.130e+08 0.000 7850.00 0 0 0 -C4H10 + O <=> SC4H9 + OH 5.620e+07 0.000 5200.00 0 0 0 -C4H10 + HO2 <=> PC4H9 + H2O2 8.100e-02 2.500 16690.00 0 0 0 -C4H10 + HO2 <=> SC4H9 + H2O2 1.176e-01 2.500 14860.00 0 0 0 -C4H10 + CH3O <=> PC4H9 + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -C4H10 + CH3O <=> SC4H9 + CH3OH 6.000e+05 0.000 7000.00 0 0 0 -C4H10 + C2H5O <=> PC4H9 + C2H5OH 3.000e+05 0.000 7000.00 0 0 0 -C4H10 + C2H5O <=> SC4H9 + C2H5OH 6.000e+05 0.000 7000.00 0 0 0 -C4H10 + PC4H9 <=> SC4H9 + C4H10 1.000e+05 0.000 10400.00 0 0 0 -C4H10 + CH3CO3 <=> PC4H9 + CH3CO3H 1.700e+07 0.000 20460.00 0 0 0 -C4H10 + CH3CO3 <=> SC4H9 + CH3CO3H 1.120e+07 0.000 17700.00 0 0 0 -C4H10 + O2CHO <=> PC4H9 + HO2CHO 1.680e+07 0.000 20440.00 0 0 0 -C4H10 + O2CHO <=> SC4H9 + HO2CHO 1.120e+07 0.000 17690.00 0 0 0 -CH3O2 + C4H10 <=> CH3O2H + PC4H9 8.100e-02 2.500 16690.00 0 0 0 -CH3O2 + C4H10 <=> CH3O2H + SC4H9 1.176e-01 2.500 14860.00 0 0 0 -C2H5O2 + C4H10 <=> C2H5O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -C2H5O2 + C4H10 <=> C2H5O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -NC3H7O2 + C4H10 <=> NC3H7O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -NC3H7O2 + C4H10 <=> NC3H7O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -IC3H7O2 + C4H10 <=> IC3H7O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -IC3H7O2 + C4H10 <=> IC3H7O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -PC4H9O2 + C3H8 <=> PC4H9O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -PC4H9O2 + C3H8 <=> PC4H9O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -PC4H9O2 + C4H10 <=> PC4H9O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -PC4H9O2 + C4H10 <=> PC4H9O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -SC4H9O2 + C3H8 <=> SC4H9O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -SC4H9O2 + C3H8 <=> SC4H9O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -SC4H9O2 + C4H10 <=> SC4H9O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -SC4H9O2 + C4H10 <=> SC4H9O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -C2H5 + C2H4 <=> PC4H9 1.320e-02 2.480 6130.00 0 0 0 -C3H6 + CH3 <=> SC4H9 1.760e-02 2.480 6130.00 0 0 0 -C4H8-1 + H <=> PC4H9 2.500e+05 0.510 2620.00 0 0 0 -C4H8-2 + H <=> SC4H9 2.500e+05 0.510 2620.00 0 0 0 -C4H8-1 + H <=> SC4H9 4.240e+05 0.510 1230.00 0 0 0 -PC4H9 + O2 <=> C4H8-1 + HO2 2.000e-24 0.000 5000.00 0 0 0 -SC4H9 + O2 <=> C4H8-1 + HO2 2.000e-24 0.000 5000.00 0 0 0 -SC4H9 + O2 <=> C4H8-2 + HO2 2.000e-24 0.000 5000.00 0 0 0 -C2H3 + C2H5 <=> C4H8-1 9.000e+06 0.000 0.00 0 0 0 -H + C4H71-3 <=> C4H8-1 5.000e+07 0.000 0.00 0 0 0 -C4H8-1 + O2 <=> C4H71-3 + HO2 2.000e+07 0.000 37190.00 0 0 0 -C4H8-1 + H <=> C4H71-1 + H2 7.810e-01 2.500 12290.00 0 0 0 -C4H8-1 + H <=> C4H71-2 + H2 3.900e-01 2.500 5821.00 0 0 0 -C4H8-1 + H <=> C4H71-3 + H2 3.376e-01 2.360 207.00 0 0 0 -C4H8-1 + H <=> C4H71-4 + H2 6.651e-01 2.540 6756.00 0 0 0 -C4H8-1 + OH <=> C4H71-1 + H2O 2.140e+00 2.000 2778.00 0 0 0 -C4H8-1 + OH <=> C4H71-2 + H2O 2.220e+00 2.000 1451.00 0 0 0 -C4H8-1 + OH <=> C4H71-3 + H2O 2.764e-02 2.640 -1919.00 0 0 0 -C4H8-1 + OH <=> C4H71-4 + H2O 5.270e+03 0.970 1586.00 0 0 0 -C4H8-1 + CH3 <=> C4H71-3 + CH4 3.690e-06 3.310 4002.00 0 0 0 -C4H8-1 + CH3 <=> C4H71-4 + CH4 4.520e-07 3.650 7154.00 0 0 0 -C4H8-1 + HO2 <=> C4H71-3 + H2O2 4.820e-03 2.550 10530.00 0 0 0 -C4H8-1 + HO2 <=> C4H71-4 + H2O2 2.380e-03 2.550 16490.00 0 0 0 -C4H8-1 + CH3O2 <=> C4H71-3 + CH3O2H 4.820e-03 2.550 10530.00 0 0 0 -C4H8-1 + CH3O2 <=> C4H71-4 + CH3O2H 2.380e-03 2.550 16490.00 0 0 0 -C4H8-1 + CH3O <=> C4H71-3 + CH3OH 4.000e-05 2.900 8609.00 0 0 0 -C4H8-1 + CH3O <=> C4H71-4 + CH3OH 2.170e+05 0.000 6458.00 0 0 0 -C4H8-1 + CH3CO3 <=> C4H71-3 + CH3CO3H 1.000e+05 0.000 8000.00 0 0 0 -C4H8-1 + C3H5-A <=> C4H71-3 + C3H6 7.900e+04 0.000 12400.00 0 0 0 -C4H71-3 + C4H71-3 <=> C4H8-1 + C4H6 1.600e+06 0.000 0.00 0 0 0 -C4H8-1 + C2H5O2 <=> C4H71-3 + C2H5O2H 1.400e+06 0.000 14900.00 0 0 0 -C4H8-1 + NC3H7O2 <=> C4H71-3 + NC3H7O2H 1.400e+06 0.000 14900.00 0 0 0 -C4H8-1 + IC3H7O2 <=> C4H71-3 + IC3H7O2H 1.400e+06 0.000 14900.00 0 0 0 -C4H8-1 + PC4H9O2 <=> C4H71-3 + PC4H9O2H 1.400e+06 0.000 14900.00 0 0 0 -C4H8-1 + SC4H9O2 <=> C4H71-3 + SC4H9O2H 1.400e+06 0.000 14900.00 0 0 0 -C4H8-1 + CH3O2 <=> C4H8O1-2 + CH3O 1.000e+06 0.000 14340.00 0 0 0 -H + C4H71-3 <=> C4H8-2 5.000e+07 0.000 0.00 0 0 0 -C4H8-2 + O2 <=> C4H71-3 + HO2 4.000e+07 0.000 39390.00 0 0 0 -C4H8-2 + H <=> C4H71-3 + H2 3.460e-01 2.500 2492.00 0 0 0 -C4H8-2 + OH <=> C4H71-3 + H2O 6.240e+00 2.000 -298.00 0 0 0 -C4H8-2 + CH3 <=> C4H71-3 + CH4 4.420e-06 3.500 5675.00 0 0 0 -C4H8-2 + HO2 <=> C4H71-3 + H2O2 1.928e-02 2.600 13910.00 0 0 0 -C4H8-2 + CH3O2 <=> C4H71-3 + CH3O2H 1.928e-02 2.600 13910.00 0 0 0 -C4H8-2 + CH3O <=> C4H71-3 + CH3OH 1.800e-05 2.950 11990.00 0 0 0 -C4H8-2 + C2H5O2 <=> C4H71-3 + C2H5O2H 3.200e+06 0.000 14900.00 0 0 0 -C4H8-2 + NC3H7O2 <=> C4H71-3 + NC3H7O2H 3.200e+06 0.000 14900.00 0 0 0 -C4H8-2 + IC3H7O2 <=> C4H71-3 + IC3H7O2H 3.200e+06 0.000 14900.00 0 0 0 -C4H8-2 + PC4H9O2 <=> C4H71-3 + PC4H9O2H 3.200e+06 0.000 14900.00 0 0 0 -C4H8-2 + SC4H9O2 <=> C4H71-3 + SC4H9O2H 3.200e+06 0.000 14900.00 0 0 0 -C4H8-1 + HO2 <=> C4H8O1-2 + OH 1.000e+06 0.000 14340.00 0 0 0 -C4H8-2 + HO2 <=> C4H8O2-3 + OH 5.620e+05 0.000 12310.00 0 0 0 -C4H8-2 + CH3O2 <=> C4H8O2-3 + CH3O 5.620e+05 0.000 12310.00 0 0 0 -C4H8-1 + OH <=> C4H8OH-1 4.750e+06 0.000 -782.00 0 0 0 -C4H8-2 + OH <=> C4H8OH-2 4.750e+06 0.000 -782.00 0 0 0 -C4H8OH-1 + O2 <=> C4H8OH-1O2 2.000e+06 0.000 0.00 0 0 0 -C4H8OH-2 + O2 <=> C4H8OH-2O2 2.000e+06 0.000 0.00 0 0 0 -C4H8OH-1O2 <=> C2H5CHO + CH2O + OH 1.000e+16 0.000 25000.00 0 0 0 -C4H8OH-2O2 <=> OH + CH3CHO + CH3CHO 1.000e+16 0.000 25000.00 0 0 0 -C2H2 + C2H5 <=> C4H71-1 2.000e+05 0.000 7800.00 0 0 0 -C3H4-A + CH3 <=> C4H71-2 2.000e+05 0.000 7800.00 0 0 0 -C2H4 + C2H3 <=> C4H71-4 2.000e+05 0.000 7800.00 0 0 0 -C3H4-P + CH3 <=> C4H72-2 1.000e+05 0.000 7800.00 0 0 0 -C4H6 + H <=> C4H71-3 4.000e+07 0.000 1300.00 0 0 0 -C4H71-3 + C2H5 <=> C4H8-1 + C2H4 2.590e+06 0.000 -131.00 0 0 0 -C4H71-3 + CH3O <=> C4H8-1 + CH2O 2.410e+07 0.000 0.00 0 0 0 -C4H71-3 + O <=> C2H3CHO + CH3 6.030e+07 0.000 0.00 0 0 0 -C4H71-3 + HO2 <=> C4H7O + OH 9.640e+06 0.000 0.00 0 0 0 -C4H71-3 + CH3O2 <=> C4H7O + CH3O 9.640e+06 0.000 0.00 0 0 0 -C3H5-A + C4H71-3 <=> C3H6 + C4H6 6.310e+06 0.000 0.00 0 0 0 -C4H71-3 + O2 <=> C4H6 + HO2 1.000e+03 0.000 0.00 0 0 0 -H + C4H71-3 <=> C4H6 + H2 3.160e+07 0.000 0.00 0 0 0 -C2H5 + C4H71-3 <=> C4H6 + C2H6 3.980e+06 0.000 0.00 0 0 0 -C2H3 + C4H71-3 <=> C2H4 + C4H6 3.980e+06 0.000 0.00 0 0 0 -C4H71-3 + C2H5O2 <=> C4H7O + C2H5O 3.800e+06 0.000 -1200.00 0 0 0 -IC3H7O2 + C4H71-3 <=> IC3H7O + C4H7O 3.800e+06 0.000 -1200.00 0 0 0 -NC3H7O2 + C4H71-3 <=> NC3H7O + C4H7O 3.800e+06 0.000 -1200.00 0 0 0 -C4H7O <=> CH3CHO + C2H3 7.940e+14 0.000 19000.00 0 0 0 -C4H7O <=> C2H3CHO + CH3 7.940e+14 0.000 19000.00 0 0 0 -C4H6 <=> C4H5-I + H 5.700e+36 -6.270 112353.00 0 0 0 -C4H6 <=> C4H5-N + H 5.300e+44 -8.620 123608.00 0 0 0 -C4H6 <=> C4H4 + H2 2.500e+15 0.000 94700.00 0 0 0 -C4H6 + H <=> C4H5-N + H2 1.330e+00 2.530 12240.00 0 0 0 -C4H6 + H <=> C4H5-I + H2 6.650e-01 2.530 9240.00 0 0 0 -C4H6 + H <=> C3H4-P + CH3 2.000e+06 0.000 7000.00 0 0 0 -C4H6 + H <=> C3H4-A + CH3 2.000e+06 0.000 7000.00 0 0 0 -C4H6 + O <=> C4H5-N + OH 7.500e+00 1.900 3740.00 0 0 0 -C4H6 + O <=> C4H5-I + OH 7.500e+00 1.900 3740.00 0 0 0 -C4H6 + O <=> CH3CHCHCO + H 1.500e+02 1.450 -860.00 0 0 0 -C4H6 + O <=> CH2CHCHCHO + H 4.500e+02 1.450 -860.00 0 0 0 -C4H6 + OH <=> C4H5-N + H2O 6.200e+00 2.000 3430.00 0 0 0 -C4H6 + OH <=> C4H5-I + H2O 3.100e+00 2.000 430.00 0 0 0 -C4H6 + HO2 <=> C4H6O25 + OH 1.200e+06 0.000 14000.00 0 0 0 -C4H6 + HO2 <=> C2H3CHOCH2 + OH 4.800e+06 0.000 14000.00 0 0 0 -C4H6 + CH3 <=> C4H5-N + CH4 2.000e+08 0.000 22800.00 0 0 0 -C4H6 + CH3 <=> C4H5-I + CH4 1.000e+08 0.000 19800.00 0 0 0 -C4H6 + C2H3 <=> C4H5-N + C2H4 5.000e+07 0.000 22800.00 0 0 0 -C4H6 + C2H3 <=> C4H5-I + C2H4 2.500e+07 0.000 19800.00 0 0 0 -C4H6 + C3H3 <=> C4H5-N + C3H4-A 1.000e+07 0.000 22500.00 0 0 0 -C4H6 + C3H3 <=> C4H5-I + C3H4-A 5.000e+06 0.000 19500.00 0 0 0 -C4H6 + C3H5-A <=> C4H5-N + C3H6 1.000e+07 0.000 22500.00 0 0 0 -C4H6 + C3H5-A <=> C4H5-I + C3H6 5.000e+06 0.000 19500.00 0 0 0 -C4H5-N <=> C4H5-I 1.500e+67 -16.890 59100.00 0 0 0 -C4H5-N + H <=> C4H5-I + H 3.100e+20 -3.350 17423.00 0 0 0 -C4H5-N + H <=> C4H4 + H2 1.500e+07 0.000 0.00 0 0 0 -C4H5-N + OH <=> C4H4 + H2O 2.000e+06 0.000 0.00 0 0 0 -C4H5-N + HCO <=> C4H6 + CO 5.000e+06 0.000 0.00 0 0 0 -C4H5-N + HO2 <=> C2H3 + CH2CO + OH 6.600e+06 0.000 0.00 0 0 0 -C4H5-N + H2O2 <=> C4H6 + HO2 1.210e+04 0.000 -596.00 0 0 0 -C4H5-N + HO2 <=> C4H6 + O2 6.000e+05 0.000 0.00 0 0 0 -C4H5-N + O2 <=> CH2CHCHCHO + O 3.000e+05 0.290 11.00 0 0 0 -C4H5-N + O2 <=> HCO + C2H3CHO 9.200e+10 -1.390 1010.00 0 0 0 -C4H5-I + H <=> C4H4 + H2 3.000e+07 0.000 0.00 0 0 0 -C4H5-I + H <=> C3H3 + CH3 2.000e+07 0.000 2000.00 0 0 0 -C4H5-I + OH <=> C4H4 + H2O 4.000e+06 0.000 0.00 0 0 0 -C4H5-I + HCO <=> C4H6 + CO 5.000e+06 0.000 0.00 0 0 0 -C4H5-I + HO2 <=> C4H6 + O2 6.000e+05 0.000 0.00 0 0 0 -C4H5-I + HO2 <=> C2H3 + CH2CO + OH 6.600e+06 0.000 0.00 0 0 0 -C4H5-I + H2O2 <=> C4H6 + HO2 1.210e+04 0.000 -596.00 0 0 0 -C4H5-I + O2 <=> CH2CO + CH2CHO 2.160e+04 0.000 2500.00 0 0 0 -C4H5-2 <=> C4H5-I 1.500e+67 -16.890 59100.00 0 0 0 -C4H5-2 + H <=> C4H5-I + H 3.100e+20 -3.350 17423.00 0 0 0 -C4H5-2 + HO2 <=> OH + C2H2 + CH3CO 8.000e+05 0.000 0.00 0 0 0 -C4H5-2 + O2 <=> CH3CO + CH2CO 2.160e+04 0.000 2500.00 0 0 0 -C4H612 <=> C4H5-I + H 4.200e+15 0.000 92600.00 0 0 0 -C4H612 + H <=> C4H6 + H 2.000e+07 0.000 4000.00 0 0 0 -C4H612 + H <=> C4H5-I + H2 1.700e-01 2.500 2490.00 0 0 0 -C4H612 + H <=> C3H4-A + CH3 2.000e+07 0.000 2000.00 0 0 0 -C4H612 + H <=> C3H4-P + CH3 2.000e+07 0.000 2000.00 0 0 0 -C4H612 + CH3 <=> C4H5-I + CH4 7.000e+07 0.000 18500.00 0 0 0 -C4H612 + O <=> CH2CO + C2H4 1.200e+02 1.650 327.00 0 0 0 -C4H612 + O <=> C4H5-I + OH 1.800e+05 0.700 5880.00 0 0 0 -C4H612 + OH <=> C4H5-I + H2O 3.100e+00 2.000 -298.00 0 0 0 -C4H612 <=> C4H6 3.000e+13 0.000 65000.00 0 0 0 -C4H6-2 <=> C4H6 3.000e+13 0.000 65000.00 0 0 0 -C4H6-2 <=> C4H612 3.000e+13 0.000 67000.00 0 0 0 -C4H6-2 + H <=> C4H612 + H 2.000e+07 0.000 4000.00 0 0 0 -C4H6-2 + H <=> C4H5-2 + H2 3.400e-01 2.500 2490.00 0 0 0 -C4H6-2 + H <=> CH3 + C3H4-P 2.600e-01 2.500 1000.00 0 0 0 -C4H6-2 <=> H + C4H5-2 5.000e+15 0.000 87300.00 0 0 0 -C4H6-2 + CH3 <=> C4H5-2 + CH4 1.400e+08 0.000 18500.00 0 0 0 -C2H3CHOCH2 <=> C4H6O23 2.000e+14 0.000 50600.00 0 0 0 -C4H6O23 <=> CH3CHCHCHO 1.950e+13 0.000 49400.00 0 0 0 -C4H6O23 <=> C2H4 + CH2CO 5.750e+15 0.000 69300.00 0 0 0 -C4H6O23 <=> C2H2 + C2H4O1-2 1.000e+16 0.000 75800.00 0 0 0 -C4H6O25 <=> C4H4O + H2 5.300e+12 0.000 48500.00 0 0 0 -C4H4O <=> CO + C3H4-P 1.780e+15 0.000 77500.00 0 0 0 -C4H4O <=> C2H2 + CH2CO 5.010e+14 0.000 77500.00 0 0 0 -CH3CHCHCHO <=> C3H6 + CO 3.900e+14 0.000 69000.00 0 0 0 -CH3CHCHCHO + H <=> CH2CHCHCHO + H2 1.700e-01 2.500 2490.00 0 0 0 -CH3CHCHCHO + H <=> CH3CHCHCO + H2 1.000e-01 2.500 2490.00 0 0 0 -CH3CHCHCHO + H <=> CH3 + C2H3CHO 4.000e+15 -2.390 11180.00 0 0 0 -CH3CHCHCHO + H <=> C3H6 + HCO 4.000e+15 -2.390 11180.00 0 0 0 -CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4 2.100e-06 3.500 5675.00 0 0 0 -CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4 1.100e-06 3.500 5675.00 0 0 0 -CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4 2.210e-06 3.500 4682.00 0 0 0 -CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4 1.110e-06 3.500 4682.00 0 0 0 -CH3CHCHCO <=> C3H5-S + CO 1.000e+14 0.000 30000.00 0 0 0 -CH3CHCHCO + H <=> CH3CHCHCHO 1.000e+08 0.000 0.00 0 0 0 -CH2CHCHCHO <=> C3H5-A + CO 1.000e+14 0.000 25000.00 0 0 0 -CH2CHCHCHO + H <=> CH3CHCHCHO 1.000e+08 0.000 0.00 0 0 0 -C6H2 + H <=> C6H3 1.100e+24 -4.920 10800.00 0 0 0 -C6H3 + H <=> C4H2 + C2H2 2.800e+17 -2.550 10780.00 0 0 0 -C6H3 + H <=> L-C6H4 3.400e+37 -9.010 12120.00 0 0 0 -C6H3 + H <=> C6H2 + H2 3.000e+07 0.000 0.00 0 0 0 -C6H3 + OH <=> C6H2 + H2O 4.000e+06 0.000 0.00 0 0 0 -C6H3 + O2 <=> CO + C3H2 + HCCO 5.000e+05 0.000 0.00 0 0 0 -L-C6H4 + H <=> C-C6H4 + H 1.400e+48 -11.700 34500.00 0 0 0 -L-C6H4 + H <=> C6H3 + H2 1.330e+00 2.530 9240.00 0 0 0 -L-C6H4 + OH <=> C6H3 + H2O 3.100e+00 2.000 430.00 0 0 0 -C4H4 + H <=> C4H5-N 1.300e+45 -11.920 16500.00 0 0 0 -C4H4 + H <=> C4H5-I 4.900e+45 -11.920 17700.00 0 0 0 -C4H4 + H <=> C4H3-N + H2 6.650e-01 2.530 12240.00 0 0 0 -C4H4 + H <=> C4H3-I + H2 3.330e-01 2.530 9240.00 0 0 0 -C4H4 + OH <=> C4H3-N + H2O 3.100e+01 2.000 3430.00 0 0 0 -C4H4 + OH <=> C4H3-I + H2O 1.550e+01 2.000 430.00 0 0 0 -C4H4 + O <=> C3H3 + HCO 6.000e+02 1.450 -860.00 0 0 0 -C4H4 + C2H <=> L-C6H4 + H 1.200e+07 0.000 0.00 0 0 0 -C4H3-N <=> C4H3-I 4.100e+43 -9.490 53000.00 0 0 0 -C4H3-N + H <=> C4H3-I + H 2.500e+14 -1.670 10800.00 0 0 0 -C4H3-N + H <=> C2H2 + H2CC 6.300e+19 -3.340 10014.00 0 0 0 -C4H3-N + H <=> C4H4 2.000e+41 -10.260 13070.00 0 0 0 -C4H3-N + H <=> C4H2 + H2 3.000e+07 0.000 0.00 0 0 0 -C4H3-N + OH <=> C4H2 + H2O 2.000e+06 0.000 0.00 0 0 0 -C4H3-N + C2H2 <=> L-C6H4 + H 2.500e+08 -0.560 10600.00 0 0 0 -C4H3-N + C2H2 <=> C-C6H4 + H 6.900e+40 -10.010 30100.00 0 0 0 -C4H3-I + H <=> C2H2 + H2CC 2.800e+17 -2.550 10780.00 0 0 0 -C4H3-I + H <=> C4H4 3.400e+37 -9.010 12120.00 0 0 0 -C4H3-I + H <=> C4H2 + H2 6.000e+07 0.000 0.00 0 0 0 -C4H3-I + OH <=> C4H2 + H2O 4.000e+06 0.000 0.00 0 0 0 -C4H3-I + O2 <=> HCCO + CH2CO 7.860e+10 -1.800 0.00 0 0 0 -C4H3-I + CH2 <=> C3H4-A + C2H 2.000e+07 0.000 0.00 0 0 0 -C4H2 + H <=> C4H3-N 1.100e+36 -8.720 15300.00 0 0 0 -C4H2 + H <=> C4H3-I 1.100e+24 -4.920 10800.00 0 0 0 -C4H2 + O <=> C3H2 + CO 2.700e+07 0.000 1720.00 0 0 0 -C4H2 + OH <=> H2C4O + H 6.600e+06 0.000 -410.00 0 0 0 -C4H2 + C2H <=> C6H2 + H 9.600e+07 0.000 0.00 0 0 0 -C4H2 + C2H <=> C6H3 4.500e+31 -7.680 7100.00 0 0 0 -H2C4O + H <=> C2H2 + HCCO 5.000e+07 0.000 3000.00 0 0 0 -H2C4O + OH <=> CH2CO + HCCO 1.000e+01 2.000 2000.00 0 0 0 -H2CC + H <=> C2H2 + H 1.000e+08 0.000 0.00 0 0 0 -H2CC + OH <=> CH2CO + H 2.000e+07 0.000 0.00 0 0 0 -H2CC + O2 <=> HCO + HCO 1.000e+07 0.000 0.00 0 0 0 -H2CC + C2H4 <=> C4H6 1.000e+06 0.000 0.00 0 0 0 -C4H8O1-2 + OH <=> CH2O + C3H5-A + H2O 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-2 + H <=> CH2O + C3H5-A + H2 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-2 + O <=> CH2O + C3H5-A + OH 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-2 + HO2 <=> CH2O + C3H5-A + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C4H8O1-2 + CH3O2 <=> CH2O + C3H5-A + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C4H8O1-2 + CH3 <=> CH2O + C3H5-A + CH4 2.000e+05 0.000 10000.00 0 0 0 -C4H8O1-3 + OH <=> CH2O + C3H5-A + H2O 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-3 + H <=> CH2O + C3H5-A + H2 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-3 + O <=> CH2O + C3H5-A + OH 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-3 + HO2 <=> CH2O + C3H5-A + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C4H8O1-3 + CH3O2 <=> CH2O + C3H5-A + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C4H8O1-3 + CH3 <=> CH2O + C3H5-A + CH4 2.000e+05 0.000 10000.00 0 0 0 -C4H8O1-4 + OH <=> CH2O + C3H5-A + H2O 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-4 + H <=> CH2O + C3H5-A + H2 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-4 + O <=> CH2O + C3H5-A + OH 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-4 + HO2 <=> CH2O + C3H5-A + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C4H8O1-4 + CH3O2 <=> CH2O + C3H5-A + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C4H8O1-4 + CH3 <=> CH2O + C3H5-A + CH4 2.000e+05 0.000 10000.00 0 0 0 -C4H8O2-3 + OH <=> CH2O + C3H5-A + H2O 5.000e+06 0.000 0.00 0 0 0 -C4H8O2-3 + H <=> CH2O + C3H5-A + H2 5.000e+06 0.000 0.00 0 0 0 -C4H8O2-3 + O <=> CH2O + C3H5-A + OH 5.000e+06 0.000 0.00 0 0 0 -C4H8O2-3 + HO2 <=> CH2O + C3H5-A + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C4H8O2-3 + CH3O2 <=> CH2O + C3H5-A + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C4H8O2-3 + CH3 <=> CH2O + C3H5-A + CH4 2.000e+05 0.000 10000.00 0 0 0 -PC4H9 + O2 <=> PC4H9O2 4.520e+06 0.000 0.00 0 0 0 -SC4H9 + O2 <=> SC4H9O2 7.540e+06 0.000 0.00 0 0 0 -SC4H9O2 + CH2O <=> SC4H9O2H + HCO 5.600e+06 0.000 13600.00 0 0 0 -SC4H9O2 + CH3CHO <=> SC4H9O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -SC4H9O2 + HO2 <=> SC4H9O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -IC3H7O2 + PC4H9 <=> IC3H7O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + SC4H9 <=> IC3H7O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + PC4H9 <=> NC3H7O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + SC4H9 <=> NC3H7O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + SC4H9O2 <=> O2 + SC4H9O + SC4H9O 1.400e+10 -1.610 1860.00 0 0 0 -SC4H9O2 + NC3H7O2 <=> SC4H9O + NC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -SC4H9O2 + IC3H7O2 <=> SC4H9O + IC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -SC4H9O2 + C2H5O2 <=> SC4H9O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -SC4H9O2 + CH3O2 <=> SC4H9O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -SC4H9O2 + CH3CO3 <=> SC4H9O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + HO2 <=> PC4H9O + OH + O2 1.400e-20 -1.610 1860.00 0 0 0 -SC4H9O2 + HO2 <=> SC4H9O + OH + O2 1.400e-20 -1.610 1860.00 0 0 0 -H2 + PC4H9O2 <=> H + PC4H9O2H 3.010e+07 0.000 26030.00 0 0 0 -H2 + SC4H9O2 <=> H + SC4H9O2H 3.010e+07 0.000 26030.00 0 0 0 -C2H6 + PC4H9O2 <=> C2H5 + PC4H9O2H 1.700e+07 0.000 20460.00 0 0 0 -C2H6 + SC4H9O2 <=> C2H5 + SC4H9O2H 1.700e+07 0.000 20460.00 0 0 0 -PC4H9O2 + C2H5CHO <=> PC4H9O2H + C2H5CO 2.000e+05 0.000 9500.00 0 0 0 -SC4H9O2 + C2H5CHO <=> SC4H9O2H + C2H5CO 2.000e+05 0.000 9500.00 0 0 0 -SC4H9O2 + CH3 <=> SC4H9O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + C2H5 <=> SC4H9O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + IC3H7 <=> SC4H9O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + NC3H7 <=> SC4H9O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + PC4H9 <=> SC4H9O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + SC4H9 <=> SC4H9O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + C3H5-A <=> SC4H9O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + CH2O <=> PC4H9O2H + HCO 5.600e+06 0.000 13600.00 0 0 0 -PC4H9O2 + CH3CHO <=> PC4H9O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -PC4H9O2 + HO2 <=> PC4H9O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -C3H6 + PC4H9O2 <=> C3H5-A + PC4H9O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + SC4H9O2 <=> C3H5-A + SC4H9O2H 3.240e+05 0.000 14900.00 0 0 0 -C2H4 + PC4H9O2 <=> C2H3 + PC4H9O2H 1.130e+07 0.000 30430.00 0 0 0 -C2H4 + SC4H9O2 <=> C2H3 + SC4H9O2H 1.130e+07 0.000 30430.00 0 0 0 -CH3OH + PC4H9O2 <=> CH2OH + PC4H9O2H 6.300e+06 0.000 19360.00 0 0 0 -CH3OH + SC4H9O2 <=> CH2OH + SC4H9O2H 6.300e+06 0.000 19360.00 0 0 0 -C2H3CHO + PC4H9O2 <=> C2H3CO + PC4H9O2H 2.800e+06 0.000 13600.00 0 0 0 -C2H3CHO + SC4H9O2 <=> C2H3CO + SC4H9O2H 2.800e+06 0.000 13600.00 0 0 0 -CH4 + PC4H9O2 <=> CH3 + PC4H9O2H 1.120e+07 0.000 24640.00 0 0 0 -CH4 + SC4H9O2 <=> CH3 + SC4H9O2H 1.120e+07 0.000 24640.00 0 0 0 -C4H71-3 + PC4H9O2 <=> C4H7O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -C4H71-3 + SC4H9O2 <=> C4H7O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -H2O2 + PC4H9O2 <=> HO2 + PC4H9O2H 2.400e+06 0.000 10000.00 0 0 0 -H2O2 + SC4H9O2 <=> HO2 + SC4H9O2H 2.400e+06 0.000 10000.00 0 0 0 -PC4H9O2 + PC4H9O2 <=> O2 + PC4H9O + PC4H9O 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + SC4H9O2 <=> PC4H9O + SC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + NC3H7O2 <=> PC4H9O + NC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + IC3H7O2 <=> PC4H9O + IC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + C2H5O2 <=> PC4H9O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + CH3O2 <=> PC4H9O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + CH3CO3 <=> PC4H9O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + CH3 <=> PC4H9O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + C2H5 <=> PC4H9O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + IC3H7 <=> PC4H9O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + NC3H7 <=> PC4H9O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + PC4H9 <=> PC4H9O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + SC4H9 <=> PC4H9O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + C3H5-A <=> PC4H9O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9 + HO2 <=> PC4H9O + OH 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9 + HO2 <=> SC4H9O + OH 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + PC4H9 <=> CH3O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + SC4H9 <=> CH3O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2H <=> PC4H9O + OH 1.500e+16 0.000 42500.00 0 0 0 -SC4H9O2H <=> SC4H9O + OH 9.450e+15 0.000 41600.00 0 0 0 -NC3H7 + CH2O <=> PC4H9O 5.000e+04 0.000 3457.00 0 0 0 -CH3 + C2H5CHO <=> SC4H9O 5.000e+04 0.000 9043.00 0 0 0 -C2H5 + CH3CHO <=> SC4H9O 3.330e+04 0.000 6397.00 0 0 0 -PC4H9O2 <=> C4H8OOH1-2 2.000e+11 0.000 26850.00 0 0 0 -PC4H9O2 <=> C4H8OOH1-3 2.500e+10 0.000 20850.00 0 0 0 -PC4H9O2 <=> C4H8OOH1-4 4.688e+09 0.000 22350.00 0 0 0 -SC4H9O2 <=> C4H8OOH2-1 3.000e+11 0.000 29400.00 0 0 0 -SC4H9O2 <=> C4H8OOH2-3 2.000e+11 0.000 26850.00 0 0 0 -SC4H9O2 <=> C4H8OOH2-4 3.750e+10 0.000 24400.00 0 0 0 -PC4H9O2 <=> C4H8-1 + HO2 5.044e+38 -8.110 40490.00 0 0 0 -SC4H9O2 <=> C4H8-1 + HO2 5.075e+42 -9.410 41490.00 0 0 0 -SC4H9O2 <=> C4H8-2 + HO2 5.044e+38 -8.110 40490.00 0 0 0 -C4H8-1 + HO2 <=> C4H8OOH1-2 1.000e+05 0.000 11000.00 0 0 0 -C4H8-1 + HO2 <=> C4H8OOH2-1 1.000e+05 0.000 11750.00 0 0 0 -C4H8-2 + HO2 <=> C4H8OOH2-3 1.000e+05 0.000 11750.00 0 0 0 -C4H8OOH1-2 <=> C4H8O1-2 + OH 6.000e+11 0.000 22000.00 0 0 0 -C4H8OOH1-3 <=> C4H8O1-3 + OH 7.500e+10 0.000 15250.00 0 0 0 -C4H8OOH1-4 <=> C4H8O1-4 + OH 9.375e+09 0.000 6000.00 0 0 0 -C4H8OOH2-1 <=> C4H8O1-2 + OH 6.000e+11 0.000 22000.00 0 0 0 -C4H8OOH2-3 <=> C4H8O2-3 + OH 6.000e+11 0.000 22000.00 0 0 0 -C4H8OOH2-4 <=> C4H8O1-3 + OH 7.500e+10 0.000 15250.00 0 0 0 -C4H8OOH1-1 <=> NC3H7CHO + OH 9.000e+14 0.000 1500.00 0 0 0 -C4H8OOH2-2 <=> C2H5COCH3 + OH 9.000e+14 0.000 1500.00 0 0 0 -C4H8OOH1-3 <=> OH + CH2O + C3H6 6.635e+13 -0.160 29900.00 0 0 0 -C4H8OOH2-4 <=> OH + CH3CHO + C2H4 1.945e+18 -1.630 26790.00 0 0 0 -C4H8OOH1-2 + O2 <=> C4H8OOH1-2O2 7.540e+06 0.000 0.00 0 0 0 -C4H8OOH1-3 + O2 <=> C4H8OOH1-3O2 7.540e+06 0.000 0.00 0 0 0 -C4H8OOH1-4 + O2 <=> C4H8OOH1-4O2 4.520e+06 0.000 0.00 0 0 0 -C4H8OOH2-1 + O2 <=> C4H8OOH2-1O2 4.520e+06 0.000 0.00 0 0 0 -C4H8OOH2-3 + O2 <=> C4H8OOH2-3O2 7.540e+06 0.000 0.00 0 0 0 -C4H8OOH2-4 + O2 <=> C4H8OOH2-4O2 4.520e+06 0.000 0.00 0 0 0 -C4H8OOH1-2O2 <=> NC4KET12 + OH 2.000e+11 0.000 26400.00 0 0 0 -C4H8OOH1-3O2 <=> NC4KET13 + OH 2.500e+10 0.000 21400.00 0 0 0 -C4H8OOH1-4O2 <=> NC4KET14 + OH 3.125e+09 0.000 19350.00 0 0 0 -C4H8OOH2-1O2 <=> NC4KET21 + OH 1.000e+11 0.000 23850.00 0 0 0 -C4H8OOH2-3O2 <=> NC4KET23 + OH 1.000e+11 0.000 23850.00 0 0 0 -C4H8OOH2-4O2 <=> NC4KET24 + OH 1.250e+10 0.000 17850.00 0 0 0 -NC4KET12 <=> C2H5CHO + HCO + OH 1.050e+16 0.000 41600.00 0 0 0 -NC4KET13 <=> CH3CHO + CH2CHO + OH 1.050e+16 0.000 41600.00 0 0 0 -NC4KET14 <=> CH2CH2CHO + CH2O + OH 1.500e+16 0.000 42000.00 0 0 0 -NC4KET21 <=> CH2O + C2H5CO + OH 1.500e+16 0.000 42000.00 0 0 0 -NC4KET23 <=> CH3CHO + CH3CO + OH 1.050e+16 0.000 41600.00 0 0 0 -NC4KET24 <=> CH2O + CH3COCH2 + OH 1.500e+16 0.000 42000.00 0 0 0 -C2H5COCH3 + OH <=> CH2CH2COCH3 + H2O 7.550e+03 0.970 1586.00 0 0 0 -C2H5COCH3 + OH <=> CH3CHCOCH3 + H2O 8.450e+05 0.000 -228.00 0 0 0 -C2H5COCH3 + OH <=> C2H5COCH2 + H2O 5.100e+05 0.000 1192.00 0 0 0 -C2H5COCH3 + HO2 <=> CH2CH2COCH3 + H2O2 2.380e-02 2.550 16490.00 0 0 0 -C2H5COCH3 + HO2 <=> CH3CHCOCH3 + H2O2 2.000e+05 0.000 8698.00 0 0 0 -C2H5COCH3 + HO2 <=> C2H5COCH2 + H2O2 2.380e-02 2.550 14690.00 0 0 0 -C2H5COCH3 + O <=> CH2CH2COCH3 + OH 2.250e+07 0.000 7700.00 0 0 0 -C2H5COCH3 + O <=> CH3CHCOCH3 + OH 3.070e+07 0.000 3400.00 0 0 0 -C2H5COCH3 + O <=> C2H5COCH2 + OH 5.000e+06 0.000 5962.00 0 0 0 -C2H5COCH3 + H <=> CH2CH2COCH3 + H2 9.160e+00 2.000 7700.00 0 0 0 -C2H5COCH3 + H <=> CH3CHCOCH3 + H2 4.460e+00 2.000 3200.00 0 0 0 -C2H5COCH3 + H <=> C2H5COCH2 + H2 9.300e+06 0.000 6357.00 0 0 0 -C2H5COCH3 + O2 <=> CH2CH2COCH3 + HO2 2.050e+07 0.000 51310.00 0 0 0 -C2H5COCH3 + O2 <=> CH3CHCOCH3 + HO2 1.550e+07 0.000 41970.00 0 0 0 -C2H5COCH3 + O2 <=> C2H5COCH2 + HO2 2.050e+07 0.000 49150.00 0 0 0 -C2H5COCH3 + CH3 <=> CH2CH2COCH3 + CH4 3.190e-05 3.170 7172.00 0 0 0 -C2H5COCH3 + CH3 <=> CH3CHCOCH3 + CH4 1.740e-06 3.460 3680.00 0 0 0 -C2H5COCH3 + CH3 <=> C2H5COCH2 + CH4 1.620e+05 0.000 9630.00 0 0 0 -C2H5COCH3 + CH3O <=> CH2CH2COCH3 + CH3OH 2.170e+05 0.000 6460.00 0 0 0 -C2H5COCH3 + CH3O <=> CH3CHCOCH3 + CH3OH 1.450e+05 0.000 2771.00 0 0 0 -C2H5COCH3 + CH3O <=> C2H5COCH2 + CH3OH 2.170e+05 0.000 4660.00 0 0 0 -C2H5COCH3 + CH3O2 <=> CH2CH2COCH3 + CH3O2H 3.010e+06 0.000 19380.00 0 0 0 -C2H5COCH3 + CH3O2 <=> CH3CHCOCH3 + CH3O2H 2.000e+06 0.000 15250.00 0 0 0 -C2H5COCH3 + CH3O2 <=> C2H5COCH2 + CH3O2H 3.010e+06 0.000 17580.00 0 0 0 -C2H5COCH3 + C2H3 <=> CH2CH2COCH3 + C2H4 5.000e+05 0.000 10400.00 0 0 0 -C2H5COCH3 + C2H3 <=> CH3CHCOCH3 + C2H4 3.000e+05 0.000 3400.00 0 0 0 -C2H5COCH3 + C2H3 <=> C2H5COCH2 + C2H4 6.150e+04 0.000 4278.00 0 0 0 -C2H5COCH3 + C2H5 <=> CH2CH2COCH3 + C2H6 5.000e+04 0.000 13400.00 0 0 0 -C2H5COCH3 + C2H5 <=> CH3CHCOCH3 + C2H6 3.000e+04 0.000 8600.00 0 0 0 -C2H5COCH3 + C2H5 <=> C2H5COCH2 + C2H6 5.000e+04 0.000 11600.00 0 0 0 -CH3CHCOCH3 + O2 <=> CH3CHOOCOCH3 1.000e+05 0.000 0.00 0 0 0 -CH3CHOOCOCH3 <=> CH2CHOOHCOCH3 8.900e+12 0.000 29700.00 0 0 0 -C2H3COCH3 + HO2 <=> CH2CHOOHCOCH3 7.000e+04 0.000 7800.00 0 0 0 -CH2CH2CHO <=> C2H4 + HCO 3.127e+13 -0.520 24590.00 0 0 0 -CH2CH2COCH3 <=> C2H4 + CH3CO 1.000e+14 0.000 18000.00 0 0 0 -C2H5COCH2 <=> CH2CO + C2H5 1.000e+14 0.000 35000.00 0 0 0 -C2H3COCH3 + H <=> CH3CHCOCH3 5.000e+06 0.000 1200.00 0 0 0 -CH3CHCO + CH3 <=> CH3CHCOCH3 1.230e+05 0.000 7800.00 0 0 0 -NC3H7CHO + O2 <=> NC3H7CO + HO2 1.200e-01 2.500 37560.00 0 0 0 -NC3H7CHO + OH <=> NC3H7CO + H2O 2.000e+00 1.800 -1300.00 0 0 0 -NC3H7CHO + H <=> NC3H7CO + H2 4.140e+03 1.120 2320.00 0 0 0 -NC3H7CHO + O <=> NC3H7CO + OH 5.940e+06 0.000 1868.00 0 0 0 -NC3H7CHO + HO2 <=> NC3H7CO + H2O2 4.090e-02 2.500 10200.00 0 0 0 -NC3H7CHO + CH3 <=> NC3H7CO + CH4 2.890e-09 4.620 3210.00 0 0 0 -NC3H7CHO + CH3O <=> NC3H7CO + CH3OH 1.000e+06 0.000 3300.00 0 0 0 -NC3H7CHO + CH3O2 <=> NC3H7CO + CH3O2H 4.090e-02 2.500 10200.00 0 0 0 -NC3H7CHO + OH <=> C3H6CHO-1 + H2O 5.280e+03 0.970 1586.00 0 0 0 -NC3H7CHO + OH <=> C3H6CHO-2 + H2O 4.680e+01 1.610 -35.00 0 0 0 -NC3H7CHO + OH <=> C3H6CHO-3 + H2O 5.520e-04 3.120 -1176.00 0 0 0 -NC3H7CHO + HO2 <=> C3H6CHO-1 + H2O2 2.379e-02 2.550 16490.00 0 0 0 -NC3H7CHO + HO2 <=> C3H6CHO-2 + H2O2 9.640e-03 2.600 13910.00 0 0 0 -NC3H7CHO + HO2 <=> C3H6CHO-3 + H2O2 3.440e+06 0.050 17880.00 0 0 0 -NC3H7CHO + CH3O2 <=> C3H6CHO-1 + CH3O2H 2.379e-02 2.550 16490.00 0 0 0 -NC3H7CHO + CH3O2 <=> C3H6CHO-2 + CH3O2H 9.640e-03 2.600 13910.00 0 0 0 -NC3H7CHO + CH3O2 <=> C3H6CHO-3 + CH3O2H 3.440e+06 0.050 17880.00 0 0 0 -NC3H7CO <=> NC3H7 + CO 1.000e+11 0.000 9600.00 0 0 0 -C3H6CHO-1 <=> C2H4 + CH2CHO 7.400e+11 0.000 21970.00 0 0 0 -C2H5CHCO + H <=> C3H6CHO-3 5.000e+06 0.000 1200.00 0 0 0 -C2H3CHO + CH3 <=> C3H6CHO-3 1.230e+05 0.000 7800.00 0 0 0 -SC3H5CHO + H <=> C3H6CHO-2 5.000e+06 0.000 2900.00 0 0 0 -C3H6 + HCO <=> C3H6CHO-2 1.000e+05 0.000 6000.00 0 0 0 -C2H5CHCO + OH <=> NC3H7 + CO2 3.730e+06 0.000 -1010.00 0 0 0 -C2H5CHCO + H <=> NC3H7 + CO 4.400e+06 0.000 1459.00 0 0 0 -C2H5CHCO + O <=> C3H6 + CO2 3.200e+06 0.000 -437.00 0 0 0 -SC3H5CHO + OH <=> SC3H5CO + H2O 2.690e+04 0.760 -340.00 0 0 0 -SC3H5CO <=> C3H5-S + CO 8.600e+15 0.000 23000.00 0 0 0 -SC3H5CHO + HO2 <=> SC3H5CO + H2O2 1.000e+06 0.000 11920.00 0 0 0 -SC3H5CHO + CH3 <=> SC3H5CO + CH4 3.980e+06 0.000 8700.00 0 0 0 -SC3H5CHO + O <=> SC3H5CO + OH 7.180e+06 0.000 1389.00 0 0 0 -SC3H5CHO + O2 <=> SC3H5CO + HO2 4.000e+07 0.000 37600.00 0 0 0 -SC3H5CHO + H <=> SC3H5CO + H2 2.600e+06 0.000 2600.00 0 0 0 -C2H3COCH3 + OH <=> CH3CHO + CH3CO 1.000e+05 0.000 0.00 0 0 0 -C2H3COCH3 + OH <=> CH2CO + C2H3 + H2O 5.100e+05 0.000 1192.00 0 0 0 -C2H3COCH3 + HO2 <=> CH2CHO + CH3CO + OH 6.030e+03 0.000 7949.00 0 0 0 -C2H3COCH3 + HO2 <=> CH2CO + C2H3 + H2O2 8.500e+06 0.000 20460.00 0 0 0 -C2H3COCH3 + CH3O2 <=> CH2CHO + CH3CO + CH3O 3.970e+05 0.000 17050.00 0 0 0 -C2H3COCH3 + CH3O2 <=> CH2CO + C2H3 + CH3O2H 3.010e+06 0.000 17580.00 0 0 0 -IC4H10 <=> TC4H9 + H 2.510e+98 -23.810 145300.00 0 0 0 -IC4H10 <=> IC4H9 + H 9.850e+95 -23.110 147600.00 0 0 0 -IC4H10 + H <=> TC4H9 + H2 1.810e+00 2.540 6756.00 0 0 0 -IC4H10 + H <=> IC4H9 + H2 6.020e-01 2.400 2583.00 0 0 0 -IC4H10 + CH3 <=> TC4H9 + CH4 1.360e-06 3.650 7154.00 0 0 0 -IC4H10 + CH3 <=> IC4H9 + CH4 9.040e-07 3.460 4598.00 0 0 0 -IC4H10 + OH <=> TC4H9 + H2O 5.730e+04 0.510 63.00 0 0 0 -IC4H10 + OH <=> IC4H9 + H2O 2.290e+02 1.530 776.00 0 0 0 -IC4H10 + C2H5 <=> IC4H9 + C2H6 1.510e+06 0.000 10400.00 0 0 0 -IC4H10 + C2H5 <=> TC4H9 + C2H6 1.000e+05 0.000 7900.00 0 0 0 -IC4H10 + HO2 <=> IC4H9 + H2O2 1.215e-01 2.500 16690.00 0 0 0 -IC4H10 + HO2 <=> TC4H9 + H2O2 1.500e-02 2.500 12260.00 0 0 0 -IC4H10 + O <=> TC4H9 + OH 1.968e-01 2.400 1150.00 0 0 0 -IC4H10 + O <=> IC4H9 + OH 4.046e+01 2.030 5136.00 0 0 0 -IC4H10 + CH3O <=> IC4H9 + CH3OH 4.800e+05 0.000 7000.00 0 0 0 -IC4H10 + CH3O <=> TC4H9 + CH3OH 1.900e+04 0.000 2800.00 0 0 0 -IC4H10 + O2 <=> IC4H9 + HO2 1.800e+08 0.000 46000.00 0 0 0 -IC4H10 + O2 <=> TC4H9 + HO2 2.040e+07 0.000 41350.00 0 0 0 -IC4H10 + CH3O2 <=> IC4H9 + CH3O2H 1.215e-01 2.500 16690.00 0 0 0 -IC4H10 + C2H5O2 <=> IC4H9 + C2H5O2H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + CH3CO3 <=> IC4H9 + CH3CO3H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + NC3H7O2 <=> IC4H9 + NC3H7O2H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + IC3H7O2 <=> IC4H9 + IC3H7O2H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + IC4H9O2 <=> IC4H9 + IC4H9O2H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + TC4H9O2 <=> IC4H9 + TC4H9O2H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + O2CHO <=> IC4H9 + HO2CHO 2.520e+07 0.000 20440.00 0 0 0 -IC4H10 + O2CHO <=> TC4H9 + HO2CHO 2.800e+06 0.000 16010.00 0 0 0 -IC4H10 + SC4H9O2 <=> IC4H9 + SC4H9O2H 2.250e+07 0.000 20460.00 0 0 0 -IC4H10 + SC4H9O2 <=> TC4H9 + SC4H9O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + PC4H9O2 <=> IC4H9 + PC4H9O2H 2.250e+07 0.000 20460.00 0 0 0 -IC4H10 + PC4H9O2 <=> TC4H9 + PC4H9O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + CH3O2 <=> TC4H9 + CH3O2H 1.500e-02 2.500 12260.00 0 0 0 -IC4H10 + C2H5O2 <=> TC4H9 + C2H5O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + CH3CO3 <=> TC4H9 + CH3CO3H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + NC3H7O2 <=> TC4H9 + NC3H7O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + IC3H7O2 <=> TC4H9 + IC3H7O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + IC4H9O2 <=> TC4H9 + IC4H9O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + TC4H9O2 <=> TC4H9 + TC4H9O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + IC4H9 <=> TC4H9 + IC4H10 2.500e+04 0.000 7900.00 0 0 0 -IC4H9 + HO2 <=> IC4H9O + OH 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9 + HO2 <=> TC4H9O + OH 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + IC4H9 <=> CH3O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + TC4H9 <=> CH3O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9 <=> IC4H8 + H 4.980e+32 -6.230 40070.00 0 0 0 -IC4H9 <=> C3H6 + CH3 1.640e+37 -7.400 38670.00 0 0 0 -TC4H9 <=> H + IC4H8 4.650e+46 -9.830 55080.00 0 0 0 -TC4H9 + O2 <=> IC4H8 + HO2 2.000e-24 0.000 5000.00 0 0 0 -IC4H9 + O2 <=> IC4H8 + HO2 2.000e-24 0.000 5000.00 0 0 0 -NC3H7O2 + IC4H9 <=> NC3H7O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + TC4H9 <=> NC3H7O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + IC4H7 <=> NC3H7O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + IC4H9 <=> SC4H9O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + TC4H9 <=> SC4H9O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + IC4H9 <=> PC4H9O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + TC4H9 <=> PC4H9O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + IC4H7 <=> PC4H9O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + IC4H7 <=> SC4H9O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9 + O2 <=> IC4H9O2 2.260e+06 0.000 0.00 0 0 0 -TC4H9 + O2 <=> TC4H9O2 1.410e+07 0.000 0.00 0 0 0 -IC4H9O2 + C4H10 <=> IC4H9O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -TC4H9O2 + C4H10 <=> TC4H9O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -IC4H9O2 + C4H10 <=> IC4H9O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -TC4H9O2 + C4H10 <=> TC4H9O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -IC3H7O2 + IC4H9 <=> IC3H7O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + TC4H9 <=> IC3H7O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + IC4H7 <=> IC3H7O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + C3H6 <=> IC4H9O2H + C3H5-A 3.240e+05 0.000 14900.00 0 0 0 -TC4H9O2 + C3H6 <=> TC4H9O2H + C3H5-A 3.240e+05 0.000 14900.00 0 0 0 -IC4H9O2 + IC4H8 <=> IC4H9O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -TC4H9O2 + IC4H8 <=> TC4H9O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -PC4H9O2 + IC4H8 <=> PC4H9O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -SC4H9O2 + IC4H8 <=> SC4H9O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -IC3H7O2 + IC4H8 <=> IC3H7O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -NC3H7O2 + IC4H8 <=> NC3H7O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -IC4H9O2 + C4H8-1 <=> IC4H9O2H + C4H71-3 1.400e+06 0.000 14900.00 0 0 0 -TC4H9O2 + C4H8-1 <=> TC4H9O2H + C4H71-3 1.400e+06 0.000 14900.00 0 0 0 -IC4H9O2 + C4H8-2 <=> IC4H9O2H + C4H71-3 1.400e+06 0.000 14900.00 0 0 0 -TC4H9O2 + C4H8-2 <=> TC4H9O2H + C4H71-3 1.400e+06 0.000 14900.00 0 0 0 -CC4H8O + OH <=> CH2O + C3H5-A + H2O 5.000e+06 0.000 0.00 0 0 0 -CC4H8O + H <=> CH2O + C3H5-A + H2 3.510e+01 2.000 5000.00 0 0 0 -CC4H8O + O <=> CH2O + C3H5-A + OH 1.124e+08 0.000 5200.00 0 0 0 -CC4H8O + HO2 <=> CH2O + C3H5-A + H2O2 1.000e+07 0.000 15000.00 0 0 0 -CC4H8O + CH3O2 <=> CH2O + C3H5-A + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -CC4H8O + CH3 <=> CH2O + C3H5-A + CH4 2.000e+05 0.000 10000.00 0 0 0 -C2H4 + TC4H9O2 <=> C2H3 + TC4H9O2H 7.000e+05 0.000 17110.00 0 0 0 -TC4H9O2 + CH4 <=> TC4H9O2H + CH3 1.130e+07 0.000 20460.00 0 0 0 -H2 + TC4H9O2 <=> H + TC4H9O2H 3.010e+07 0.000 26030.00 0 0 0 -TC4H9O2 + C2H6 <=> TC4H9O2H + C2H5 1.700e+07 0.000 20460.00 0 0 0 -TC4H9O2 + C3H8 <=> TC4H9O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -TC4H9O2 + C3H8 <=> TC4H9O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -TC4H9O2 + CH3OH <=> TC4H9O2H + CH2OH 6.300e+06 0.000 19360.00 0 0 0 -TC4H9O2 + C2H5OH <=> TC4H9O2H + PC2H4OH 6.300e+06 0.000 19360.00 0 0 0 -TC4H9O2 + C2H5OH <=> TC4H9O2H + SC2H4OH 4.200e+06 0.000 15000.00 0 0 0 -IC4H9O2 + CH3CHO <=> IC4H9O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -TC4H9O2 + CH3CHO <=> TC4H9O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -IC4H9O2 + C2H3CHO <=> IC4H9O2H + C2H3CO 2.800e+06 0.000 13600.00 0 0 0 -TC4H9O2 + C2H3CHO <=> TC4H9O2H + C2H3CO 2.800e+06 0.000 13600.00 0 0 0 -IC4H9O2 + C2H5CHO <=> IC4H9O2H + C2H5CO 2.800e+06 0.000 13600.00 0 0 0 -TC4H9O2 + C2H5CHO <=> TC4H9O2H + C2H5CO 2.800e+06 0.000 13600.00 0 0 0 -IC4H9O2 + HO2 <=> IC4H9O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -TC4H9O2 + HO2 <=> TC4H9O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -IC4H9O2 + H2O2 <=> IC4H9O2H + HO2 2.400e+06 0.000 10000.00 0 0 0 -TC4H9O2 + H2O2 <=> TC4H9O2H + HO2 2.400e+06 0.000 10000.00 0 0 0 -IC4H9O2 + CH2O <=> IC4H9O2H + HCO 1.300e+05 0.000 9000.00 0 0 0 -TC4H9O2 + CH2O <=> TC4H9O2H + HCO 1.300e+05 0.000 9000.00 0 0 0 -IC4H9O2 + CH3O2 <=> IC4H9O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + CH3O2 <=> TC4H9O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + C2H5O2 <=> IC4H9O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + C2H5O2 <=> TC4H9O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + CH3CO3 <=> IC4H9O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + CH3CO3 <=> TC4H9O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + IC4H9O2 <=> O2 + IC4H9O + IC4H9O 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + TC4H9O2 <=> IC4H9O + TC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + TC4H9O2 <=> O2 + TC4H9O + TC4H9O 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + PC4H9O2 <=> IC4H9O + PC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + PC4H9O2 <=> TC4H9O + PC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + SC4H9O2 <=> IC4H9O + SC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + SC4H9O2 <=> TC4H9O + SC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + NC3H7O2 <=> IC4H9O + NC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + NC3H7O2 <=> TC4H9O + NC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + IC3H7O2 <=> IC4H9O + IC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + IC3H7O2 <=> TC4H9O + IC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + HO2 <=> IC4H9O + OH + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + HO2 <=> TC4H9O + OH + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + CH3 <=> IC4H9O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + C2H5 <=> IC4H9O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + IC3H7 <=> IC4H9O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + NC3H7 <=> IC4H9O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + PC4H9 <=> IC4H9O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + SC4H9 <=> IC4H9O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + IC4H9 <=> IC4H9O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + TC4H9 <=> IC4H9O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + C3H5-A <=> IC4H9O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + C4H71-3 <=> IC4H9O + C4H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + IC4H7 <=> IC4H9O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + CH3 <=> TC4H9O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + C2H5 <=> TC4H9O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + IC3H7 <=> TC4H9O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + NC3H7 <=> TC4H9O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + PC4H9 <=> TC4H9O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + SC4H9 <=> TC4H9O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + IC4H9 <=> TC4H9O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + TC4H9 <=> TC4H9O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + C3H5-A <=> TC4H9O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + C4H71-3 <=> TC4H9O + C4H7O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + IC4H7 <=> TC4H9O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + C2H4 <=> IC4H9O2H + C2H3 2.000e+05 0.000 6000.00 0 0 0 -IC4H9O2 + CH4 <=> IC4H9O2H + CH3 1.130e+07 0.000 20460.00 0 0 0 -H2 + IC4H9O2 <=> H + IC4H9O2H 3.010e+07 0.000 26030.00 0 0 0 -IC4H9O2 + C2H6 <=> IC4H9O2H + C2H5 1.700e+07 0.000 20460.00 0 0 0 -IC4H9O2 + C3H8 <=> IC4H9O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -IC4H9O2 + C3H8 <=> IC4H9O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -IC4H9O2 + CH3OH <=> IC4H9O2H + CH2OH 6.300e+06 0.000 19360.00 0 0 0 -IC4H9O2 + C2H5OH <=> IC4H9O2H + PC2H4OH 6.300e+06 0.000 19360.00 0 0 0 -IC4H9O2 + C2H5OH <=> IC4H9O2H + SC2H4OH 4.200e+06 0.000 15000.00 0 0 0 -IC4H9O2H <=> IC4H9O + OH 1.500e+16 0.000 42500.00 0 0 0 -TC4H9O2H <=> TC4H9O + OH 5.950e+15 0.000 42540.00 0 0 0 -IC4H9O + HO2 <=> IC3H7CHO + H2O2 1.000e+06 0.000 0.00 0 0 0 -IC4H9O + OH <=> IC3H7CHO + H2O 1.810e+07 0.000 0.00 0 0 0 -IC4H9O + CH3 <=> IC3H7CHO + CH4 2.400e+07 0.000 0.00 0 0 0 -IC4H9O + O <=> IC3H7CHO + OH 6.000e+06 0.000 0.00 0 0 0 -IC4H9O + H <=> IC3H7CHO + H2 1.990e+07 0.000 0.00 0 0 0 -IC4H9O <=> IC3H7CHO + H 4.000e+14 0.000 21500.00 0 0 0 -IC4H9O <=> CH2O + IC3H7 2.000e+14 0.000 17500.00 0 0 0 -CH3COCH3 + CH3 <=> TC4H9O 1.500e+05 0.000 11900.00 0 0 0 -IC4H9O + O2 <=> IC3H7CHO + HO2 1.930e+05 0.000 1660.00 0 0 0 -TC4H9O + O2 <=> IC4H8O + HO2 8.100e+05 0.000 4700.00 0 0 0 -IC4H8O <=> IC3H7CHO 4.180e+13 0.000 52720.00 0 0 0 -IC4H8O + OH <=> IC3H6CHO + H2O 1.250e+06 0.000 0.00 0 0 0 -IC4H8O + H <=> IC3H6CHO + H2 1.250e+06 0.000 0.00 0 0 0 -IC4H8O + HO2 <=> IC3H6CHO + H2O2 2.500e+06 0.000 15000.00 0 0 0 -IC4H8O + CH3O2 <=> IC3H6CHO + CH3O2H 2.500e+06 0.000 19000.00 0 0 0 -IC4H8O + CH3 <=> IC3H6CHO + CH4 5.000e+04 0.000 10000.00 0 0 0 -IC4H8O + O <=> IC3H6CHO + OH 1.250e+06 0.000 0.00 0 0 0 -TC3H6CHO + H <=> IC3H7CHO 2.000e+08 0.000 0.00 0 0 0 -IC3H7 + HCO <=> IC3H7CHO 1.810e+07 0.000 0.00 0 0 0 -IC3H7CHO + HO2 <=> IC3H7CO + H2O2 3.000e+06 0.000 11920.00 0 0 0 -IC3H7CHO + HO2 <=> TC3H6CHO + H2O2 8.000e+04 0.000 11920.00 0 0 0 -IC3H7CHO + CH3 <=> IC3H7CO + CH4 3.980e+06 0.000 8700.00 0 0 0 -IC3H7CHO + O <=> IC3H7CO + OH 7.180e+06 0.000 1389.00 0 0 0 -IC3H7CHO + O2 <=> IC3H7CO + HO2 4.000e+07 0.000 37600.00 0 0 0 -IC3H7CHO + OH <=> IC3H7CO + H2O 2.690e+04 0.760 -340.00 0 0 0 -IC3H7CHO + OH <=> TC3H6CHO + H2O 1.684e+06 0.000 -781.00 0 0 0 -IC3H7CHO + H <=> IC3H7CO + H2 2.600e+06 0.000 2600.00 0 0 0 -IC3H7CHO + OH <=> IC3H6CHO + H2O 3.120e+00 2.000 -298.00 0 0 0 -IC3H7CHO + HO2 <=> IC3H6CHO + H2O2 2.740e-02 2.550 15500.00 0 0 0 -IC3H7CHO + CH3O2 <=> IC3H6CHO + CH3O2H 4.760e-02 2.550 16490.00 0 0 0 -IC3H7 + CO <=> IC3H7CO 1.500e+05 0.000 4810.00 0 0 0 -C3H6 + HCO <=> IC3H6CHO 1.000e+05 0.000 7800.00 0 0 0 -C2H3CHO + CH3 <=> IC3H6CHO 1.000e+05 0.000 7800.00 0 0 0 -IC4H8 + OH <=> IC4H8OH 9.930e+05 0.000 -960.00 0 0 0 -IC4H8OH + O2 <=> IO2C4H8OH 1.200e+05 0.000 -1100.00 0 0 0 -IO2C4H8OH <=> CH3COCH3 + CH2O + OH 1.250e+10 0.000 18900.00 0 0 0 -IC4H9O2 <=> IC4H8O2H-I 7.500e+10 0.000 24400.00 0 0 0 -TC4H9O2 <=> TC4H8O2H-I 9.000e+11 0.000 29400.00 0 0 0 -IC4H9O2 <=> IC4H8O2H-T 1.000e+11 0.000 24100.00 0 0 0 -IC4H9O2 <=> IC4H8 + HO2 4.530e+35 -7.220 39490.00 0 0 0 -TC4H9O2 <=> IC4H8 + HO2 1.523e+43 -9.410 41490.00 0 0 0 -IC4H8O2H-I + O2 <=> IC4H8OOH-IO2 2.260e+06 0.000 0.00 0 0 0 -TC4H8O2H-I + O2 <=> TC4H8OOH-IO2 2.260e+06 0.000 0.00 0 0 0 -IC4H8O2H-T + O2 <=> IC4H8OOH-TO2 1.410e+07 0.000 0.00 0 0 0 -IC4H8OOH-IO2 <=> IC4KETII + OH 2.500e+10 0.000 21400.00 0 0 0 -IC4H8OOH-TO2 <=> IC4KETIT + OH 2.000e+11 0.000 26400.00 0 0 0 -IC4KETII <=> CH2O + C2H5CO + OH 1.500e+16 0.000 42000.00 0 0 0 -IC4KETIT <=> CH3COCH3 + HCO + OH 9.500e+15 0.000 42540.00 0 0 0 -IC4H8 + HO2 <=> TC4H8O2H-I 3.970e+05 0.000 12620.00 0 0 0 -IC4H8 + HO2 <=> IC4H8O2H-T 3.970e+05 0.000 12620.00 0 0 0 -IC4H8O2H-I <=> CC4H8O + OH 7.500e+10 0.000 15250.00 0 0 0 -IC4H8O2H-T <=> IC4H8O + OH 6.000e+11 0.000 22000.00 0 0 0 -TC4H8O2H-I <=> IC4H8O + OH 6.000e+11 0.000 22000.00 0 0 0 -IC4H8O2H-I <=> OH + CH2O + C3H6 8.451e+15 -0.680 29170.00 0 0 0 -IC4H8 <=> C3H5-T + CH3 1.920e+66 -14.220 128100.00 0 0 0 -IC4H8 <=> IC4H7 + H 3.070e+55 -11.490 114300.00 0 0 0 -IC4H8 + H <=> C3H6 + CH3 5.680e+27 -5.720 20000.00 0 0 0 -IC4H8 + H <=> IC4H7 + H2 3.400e-01 2.500 2492.00 0 0 0 -IC4H8 + O <=> CH2CO + CH3 + CH3 3.330e+01 1.760 76.00 0 0 0 -IC4H8 + O <=> IC3H6CO + H + H 1.660e+01 1.760 76.00 0 0 0 -IC4H8 + O <=> IC4H7 + OH 1.206e+05 0.700 7633.00 0 0 0 -IC4H8 + CH3 <=> IC4H7 + CH4 4.420e-06 3.500 5675.00 0 0 0 -IC4H8 + HO2 <=> IC4H7 + H2O2 1.928e-02 2.600 13910.00 0 0 0 -IC4H8 + O2CHO <=> IC4H7 + HO2CHO 1.928e-02 2.600 13910.00 0 0 0 -IC4H8 + O2 <=> IC4H7 + HO2 6.000e+06 0.000 39900.00 0 0 0 -IC4H8 + C3H5-A <=> IC4H7 + C3H6 7.940e+05 0.000 20500.00 0 0 0 -IC4H8 + C3H5-S <=> IC4H7 + C3H6 7.940e+05 0.000 20500.00 0 0 0 -IC4H8 + C3H5-T <=> IC4H7 + C3H6 7.940e+05 0.000 20500.00 0 0 0 -IC4H8 + OH <=> IC4H7 + H2O 5.200e+00 2.000 -298.00 0 0 0 -IC4H8 + O <=> IC3H7 + HCO 1.580e+01 1.760 -1216.00 0 0 0 -IC4H8 + CH3O2 <=> IC4H7 + CH3O2H 1.928e-02 2.600 13910.00 0 0 0 -IC4H8 + HO2 <=> IC4H8O + OH 1.290e+06 0.000 13340.00 0 0 0 -IC4H7 + O2 <=> IC3H5CHO + OH 2.470e+07 -0.450 23020.00 0 0 0 -IC4H7 + O2 <=> CH3COCH2 + CH2O 7.140e+09 -1.210 21050.00 0 0 0 -IC4H7 + O2 <=> C3H4-A + CH2O + OH 7.290e+23 -5.710 21450.00 0 0 0 -IC4H7 + O <=> IC3H5CHO + H 6.030e+07 0.000 0.00 0 0 0 -IC4H7 <=> C3H4-A + CH3 1.230e+47 -9.740 74260.00 0 0 0 -CH3O2 + IC4H7 <=> CH3O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H7 + HO2 <=> IC4H7O + OH 7.000e+06 0.000 -1000.00 0 0 0 -C3H5-T + CH2O <=> IC4H7O 1.000e+05 0.000 12600.00 0 0 0 -IC4H7O <=> IC4H6OH 1.391e+11 0.000 15600.00 0 0 0 -IC4H7O <=> IC3H5CHO + H 5.000e+13 0.000 29100.00 0 0 0 -IC4H6OH + H2 <=> IC4H7OH + H 2.160e-02 2.380 18990.00 0 0 0 -IC4H7OH + O2 <=> IC4H6OH + HO2 6.000e+07 0.000 39900.00 0 0 0 -IC4H6OH + CH2O <=> IC4H7OH + HCO 6.300e+02 1.900 18190.00 0 0 0 -IC4H6OH + IC4H8 <=> IC4H7OH + IC4H7 4.700e-04 3.300 19840.00 0 0 0 -IC4H6OH + H <=> IC4H7OH 1.000e+08 0.000 0.00 0 0 0 -IC4H6OH + H2O2 <=> IC4H7OH + HO2 7.830e-01 2.050 13580.00 0 0 0 -C3H4-A + CH2OH <=> IC4H6OH 1.000e+05 0.000 9200.00 0 0 0 -IC4H7O + O2 <=> IC3H5CHO + HO2 3.000e+04 0.000 1649.00 0 0 0 -IC4H7O + HO2 <=> IC3H5CHO + H2O2 3.000e+05 0.000 0.00 0 0 0 -IC4H7O + CH3 <=> IC3H5CHO + CH4 2.400e+07 0.000 0.00 0 0 0 -IC4H7O + O <=> IC3H5CHO + OH 6.000e+06 0.000 0.00 0 0 0 -IC4H7O + OH <=> IC3H5CHO + H2O 1.810e+07 0.000 0.00 0 0 0 -IC4H7O + H <=> IC3H5CHO + H2 1.990e+07 0.000 0.00 0 0 0 -IC3H5CHO + OH <=> IC3H5CO + H2O 2.690e+04 0.760 -340.00 0 0 0 -IC3H5CHO + HO2 <=> IC3H5CO + H2O2 1.000e+06 0.000 11920.00 0 0 0 -IC3H5CHO + CH3 <=> IC3H5CO + CH4 3.980e+06 0.000 8700.00 0 0 0 -IC3H5CHO + O <=> IC3H5CO + OH 7.180e+06 0.000 1389.00 0 0 0 -IC3H5CHO + O2 <=> IC3H5CO + HO2 2.000e+07 0.000 40700.00 0 0 0 -IC3H5CHO + H <=> IC3H5CO + H2 2.600e+06 0.000 2600.00 0 0 0 -C3H5-T + CO <=> IC3H5CO 1.510e+05 0.000 4809.00 0 0 0 -TC3H6CHO + HO2 <=> TC3H6OCHO + OH 9.640e+06 0.000 0.00 0 0 0 -TC3H6OCHO <=> CH3COCH3 + HCO 3.980e+13 0.000 9700.00 0 0 0 -IC3H5CHO + H <=> TC3H6CHO 1.300e+07 0.000 1200.00 0 0 0 -IC3H6CO + H <=> TC3H6CHO 1.300e+07 0.000 4800.00 0 0 0 -TC3H6CHO + H2 <=> IC3H7CHO + H 2.160e-01 2.380 18990.00 0 0 0 -IC4H7O + OH <=> IC4H7OOH 1.000e+05 0.000 0.00 0 0 0 -IC4H7O + H <=> IC4H7OH 4.000e+07 0.000 0.00 0 0 0 -IC4H7OH + H <=> IC4H8OH 1.000e+07 0.000 1200.00 0 0 0 -IC4H7O + H2 <=> IC4H7OH + H 9.050e+00 2.000 17830.00 0 0 0 -IC4H7 + OH <=> IC4H7OH 3.000e+07 0.000 0.00 0 0 0 -IC4H7OH + HCO <=> IC4H7O + CH2O 3.020e+05 0.000 18160.00 0 0 0 -TC3H6CHO + CH2O <=> IC3H7CHO + HCO 2.520e+02 1.900 18190.00 0 0 0 -TC3H6CHO + IC4H8 <=> IC3H7CHO + IC4H7 4.700e-04 3.300 19840.00 0 0 0 -IC3H6CO + OH <=> IC3H7 + CO2 1.730e+06 0.000 -1010.00 0 0 0 -TC3H6CHO + OH <=> TC3H6OHCHO 5.000e+07 0.000 0.00 0 0 0 -TC3H6OH + HCO <=> TC3H6OHCHO 1.810e+07 0.000 0.00 0 0 0 -CH3COCH3 + H <=> TC3H6OH 1.000e+06 0.000 0.00 0 0 0 -IC3H5OH + H <=> TC3H6OH 1.300e+07 0.000 1560.00 0 0 0 -C3H5-T + OH <=> IC3H5OH 5.000e+07 0.000 0.00 0 0 0 -TC3H6CHO + O2 <=> TC3H6O2CHO 1.990e+11 -2.100 0.00 0 0 0 -TC3H6O2CHO <=> IC3H5O2HCHO 6.000e+11 0.000 29880.00 0 0 0 -TC3H6O2CHO <=> TC3H6O2HCO 1.000e+11 0.000 25750.00 0 0 0 -IC3H5CHO + HO2 <=> IC3H5O2HCHO 2.230e+05 0.000 10600.00 0 0 0 -TC3H6O2HCO <=> CH3COCH3 + CO + OH 4.244e+18 -1.430 4800.00 0 0 0 -TC3H6OH + O2 <=> CH3COCH3 + HO2 2.230e+07 0.000 0.00 0 0 0 -IC3H6CO + OH <=> TC3H6OH + CO 2.000e+06 0.000 -1010.00 0 0 0 -TC3H6CHO + O2 <=> IC3H5CHO + HO2 2.725e-25 0.000 7240.00 0 0 0 -TC3H6CHO + O2 <=> CH3COCH3 + CO + OH 3.620e-26 0.000 0.00 0 0 0 -TC3H6CHO + HO2 <=> IC3H7CHO + O2 3.675e+06 0.000 1310.00 0 0 0 -TC3H6CHO + CH3 <=> IC3H5CHO + CH4 3.010e+06 -0.320 -131.00 0 0 0 -TC4H8CHO <=> IC3H5CHO + CH3 1.000e+13 0.000 26290.00 0 0 0 -TC4H8CHO <=> IC4H8 + HCO 8.520e+12 0.000 20090.00 0 0 0 -TC4H8CHO + O2 <=> O2C4H8CHO 2.000e+06 0.000 0.00 0 0 0 -O2C4H8CHO <=> O2HC4H8CO 2.160e+11 0.000 15360.00 0 0 0 -IC4H8O2H-T + CO <=> O2HC4H8CO 1.500e+05 0.000 4809.00 0 0 0 -IC4H7O + IC4H8 <=> IC4H7OH + IC4H7 2.700e+05 0.000 4000.00 0 0 0 -IC4H6OH + HO2 <=> CH2CCH2OH + CH2O + OH 1.446e+07 0.000 0.00 0 0 0 -IC4H8 + CH2CCH2OH <=> IC4H7 + C3H5OH 7.940e+05 0.000 20500.00 0 0 0 -CH2CCH2OH + H2O2 <=> C3H5OH + HO2 3.010e+03 0.000 2583.00 0 0 0 -C3H5OH + OH <=> CH2CCH2OH + H2O 5.060e+06 0.000 5960.00 0 0 0 -C3H5OH + H <=> CH2CCH2OH + H2 3.900e-01 2.500 5821.00 0 0 0 -C3H5OH + O2 <=> CH2CCH2OH + HO2 4.000e+07 0.000 60690.00 0 0 0 -C3H5OH + CH3 <=> CH2CCH2OH + CH4 2.400e+05 0.000 8030.00 0 0 0 -CH2CCH2OH + CH3 <=> IC4H7OH 3.000e+07 0.000 0.00 0 0 0 -CH2CCH2OH + H <=> C3H5OH 1.000e+08 0.000 0.00 0 0 0 -CH2CCH2OH + O2 <=> CH2OH + CO + CH2O 4.335e+06 0.000 0.00 0 0 0 -CH2CCH2OH <=> C2H2 + CH2OH 2.163e+40 -8.310 45110.00 0 0 0 -C3H4-A + OH <=> CH2CCH2OH 8.500e+06 0.000 2000.00 0 0 0 -H + CH2OCHO <=> CH3OCHO 1.000e+08 0.000 0.00 0 0 0 -H + CH3OCO <=> CH3OCHO 1.000e+08 0.000 0.00 0 0 0 -CH3OCHO + H <=> CH2OCHO + H2 6.654e-01 2.537 6494.20 0 0 0 -CH3OCHO + OH <=> CH2OCHO + H2O 8.858e+06 0.054 3340.50 0 0 0 -CH3OCHO + CH3 <=> CH2OCHO + CH4 2.910e-07 3.700 6823.80 0 0 0 -CH3OCHO + HO2 <=> CH2OCHO + H2O2 5.659e-02 2.440 16594.30 0 0 0 -CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H 5.659e-02 2.440 16594.30 0 0 0 -CH3OCHO + CH3O <=> CH2OCHO + CH3OH 4.590e+03 0.450 4823.60 0 0 0 -CH3OCHO + O <=> CH2OCHO + OH 8.843e-01 2.440 4593.20 0 0 0 -CH3OCHO + O2 <=> CH2OCHO + HO2 1.533e+07 0.080 51749.80 0 0 0 -CH3OCHO + HCO <=> CH2OCHO + CH2O 1.025e-01 2.500 18430.00 0 0 0 -CH3OCHO + C2H5 <=> CH2OCHO + C2H6 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + C2H3 <=> CH2OCHO + C2H4 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + OCHO <=> CH2OCHO + HCOOH 5.659e-02 2.440 16594.30 0 0 0 -CH3OCHO + H <=> CH3OCO + H2 2.577e-01 2.520 5736.80 0 0 0 -CH3OCHO + OH <=> CH3OCO + H2O 1.220e+10 -0.981 4946.10 0 0 0 -CH3OCHO + CH3 <=> CH3OCO + CH4 9.212e-08 3.690 6052.60 0 0 0 -CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H 1.566e-01 2.180 16544.40 0 0 0 -CH3OCHO + HO2 <=> CH3OCO + H2O2 1.566e-01 2.180 16544.40 0 0 0 -CH3OCHO + CH3O <=> CH3OCO + CH3OH 5.270e+03 0.830 2912.40 0 0 0 -CH3OCHO + O <=> CH3OCO + OH 2.451e-01 2.470 4047.80 0 0 0 -CH3OCHO + O2 <=> CH3OCO + HO2 3.847e+06 0.113 50759.60 0 0 0 -CH3OCHO + HCO <=> CH3OCO + CH2O 5.400e+00 1.900 17010.00 0 0 0 -CH3OCHO + C2H5 <=> CH3OCO + C2H6 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + C2H3 <=> CH3OCO + C2H4 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + OCHO <=> CH3OCO + HCOOH 1.566e-01 2.180 16544.40 0 0 0 -CH3OCO + CH3OCHO <=> CH3OCHO + CH2OCHO 1.000e+05 0.000 10400.00 0 0 0 -CH3 + CO2 <=> CH3OCO 4.760e+01 1.540 34700.00 0 0 0 -CH3O + CO <=> CH3OCO 1.550e+00 2.020 5730.00 0 0 0 -CH2OCHO <=> CH3OCO 2.620e+11 -0.030 38178.00 0 0 0 -CH2O + HCO <=> CH2OCHO 3.890e+05 0.000 22000.00 0 0 0 -OCH2OCHO <=> HOCH2OCO 1.000e+11 0.000 14000.00 0 0 0 -HOCH2OCO <=> HOCH2O + CO 2.238e+19 -2.020 19690.00 0 0 0 -HOCH2OCO <=> CH2OH + CO2 2.413e+17 -1.570 22120.00 0 0 0 -CH2O + OCHO <=> OCH2OCHO 3.890e+05 0.000 2500.00 0 0 0 -CH3OCO + HCO <=> CH3OCHO + CO 1.000e+08 0.000 0.00 0 0 0 -CH2OCHO + HCO <=> CH3OCHO + CO 1.000e+08 0.000 0.00 0 0 0 -CH3OCO + HO2 <=> CH3OC*OOOH 7.000e+06 0.000 -1000.00 0 0 0 -CH2OCHO + HO2 <=> HO2CH2OCHO 7.000e+06 0.000 -1000.00 0 0 0 -CH3OC*OO + OH <=> CH3OC*OOOH 1.550e+00 2.410 -4132.00 0 0 0 -OCH2OCHO + OH <=> HO2CH2OCHO 1.550e+00 2.410 -4132.00 0 0 0 -CH2OCHO + CH3O <=> CH3OC*OO + CH3 7.000e+06 0.000 -1000.00 0 0 0 -CH3OCO + CH3O <=> OCH2OCHO + CH3 7.000e+06 0.000 -1000.00 0 0 0 -CO2 + CH3O <=> CH3OC*OO 1.000e+05 0.000 9200.00 0 0 0 -CH3OCO + O2 <=> CH3OC*OOO 4.500e+06 0.000 0.00 0 0 0 -CH2OCHO + O2 <=> OOCH2OCHO 4.500e+06 0.000 0.00 0 0 0 -OOCH2OCHO <=> HOOCH2OC*O 2.470e+11 0.000 28900.00 0 0 0 -CH3OC*OOO <=> CH2OC*OOOH 7.410e+11 0.000 28900.00 0 0 0 -CH2O2H + CO2 <=> HOOCH2OC*O 2.920e+00 1.650 36591.00 0 0 0 -OCH2O2H + CO <=> HOOCH2OC*O 1.080e+01 1.633 5588.00 0 0 0 -OH + CH2O <=> CH2O2H 2.300e+04 0.000 12900.00 0 0 0 -CH2OC*OOOH <=> CH2O + CO2 + OH 3.801e+18 -1.470 37360.00 0 0 0 -CH2OC*OOOH <=> CH2O + CO + HO2 3.801e+18 -1.470 37360.00 0 0 0 -CH2OC*OOOH <=> CYOCH2OC*O + OH 7.500e+10 0.000 15250.00 0 0 0 -HOOCH2OC*O <=> CYOCH2OC*O + OH 7.500e+10 0.000 15250.00 0 0 0 -CH2OC*OOOH + O2 <=> OOCH2OC*OOOH 4.520e+06 0.000 0.00 0 0 0 -HOOCH2OC*O + O2 <=> HOOCH2OC*OOO 7.540e+06 0.000 0.00 0 0 0 -HOOCH2OC*OOO <=> O*CHOC*OOOH + OH 2.890e+10 0.000 21863.00 0 0 0 -O*CHOC*OOOH <=> CO2 + OCHO + OH 1.050e+16 0.000 41600.00 0 0 0 -CYOCH2OC*O + H <=> CHOOCO + H2 4.800e+02 1.500 2005.00 0 0 0 -CYOCH2OC*O + OH <=> CHOOCO + H2O 2.400e+00 2.000 -1192.20 0 0 0 -CYOCH2OC*O + HO2 <=> CHOOCO + H2O2 4.000e+06 0.000 12976.70 0 0 0 -OCHO + CO <=> CHOOCO 1.500e+05 0.000 3000.00 0 0 0 -HCO + CO2 <=> CHOOCO 1.500e+05 0.000 36730.00 0 0 0 -CH3 + CH2OCHO <=> EF 3.000e+07 0.000 0.00 0 0 0 -EF + H <=> EFP + H2 1.880e-01 2.800 6280.00 0 0 0 -EF + O2 <=> EFP + HO2 2.000e+07 0.000 47500.00 0 0 0 -EF + O <=> EFP + OH 1.030e+08 0.000 7850.00 0 0 0 -EF + OH <=> EFP + H2O 1.050e+04 1.000 1586.00 0 0 0 -EF + HO2 <=> EFP + H2O2 1.680e+07 0.000 20430.00 0 0 0 -EF + CH3 <=> EFP + CH4 1.290e+06 0.000 11600.00 0 0 0 -EF + C2H3 <=> EFP + C2H4 1.000e+05 0.000 10400.00 0 0 0 -EF + C2H5 <=> EFP + C2H6 1.000e+05 0.000 10400.00 0 0 0 -EF + CH3O <=> EFP + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -EF + CH3O2 <=> EFP + CH3O2H 1.700e+07 0.000 20460.00 0 0 0 -EFP <=> C2H4 + OCHO 1.340e+13 -0.400 24610.00 0 0 0 -EF + O2 <=> EFS + HO2 4.000e+07 0.000 47500.00 0 0 0 -EF + H <=> EFS + H2 3.250e-01 2.400 4471.00 0 0 0 -EF + O <=> EFS + OH 2.810e+07 0.000 5200.00 0 0 0 -EF + OH <=> EFS + H2O 1.160e+01 1.600 -35.00 0 0 0 -EF + HO2 <=> EFS + H2O2 5.600e+06 0.000 17700.00 0 0 0 -EF + CH3 <=> EFS + CH4 3.980e+05 0.000 9500.00 0 0 0 -EF + C2H3 <=> EFS + C2H4 1.000e+05 0.000 10400.00 0 0 0 -EF + C2H5 <=> EFS + C2H6 1.000e+05 0.000 10400.00 0 0 0 -EF + CH3O <=> EFS + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -EF + CH3O2 <=> EFS + CH3O2H 2.000e+06 0.000 17000.00 0 0 0 -EFS <=> CH3CHO + HCO 4.170e+15 -0.900 14040.00 0 0 0 -EF + H <=> EFF + H2 6.500e-01 2.400 4471.00 0 0 0 -EF + O <=> EFF + OH 5.510e-01 2.500 2830.00 0 0 0 -EF + OH <=> EFF + H2O 2.330e+01 1.600 -35.00 0 0 0 -EF + CH3 <=> EFF + CH4 1.510e-06 3.500 5481.00 0 0 0 -EF + HO2 <=> EFF + H2O2 9.640e-03 2.600 13910.00 0 0 0 -EF + O2 <=> EFF + HO2 2.000e+07 0.000 49700.00 0 0 0 -EF + CH3O <=> EFF + CH3OH 5.480e+05 0.000 5000.00 0 0 0 -EF + CH3O2 <=> EFF + CH3O2H 4.820e-03 2.600 13910.00 0 0 0 -C2H5 + CO2 <=> EFF 4.760e+01 1.500 37410.00 0 0 0 -C2H5O + CO <=> EFF 1.550e+00 2.000 5734.00 0 0 0 -EFP + H <=> EF 1.000e+08 0.000 0.00 0 0 0 -EFS + H <=> EF 1.000e+08 0.000 0.00 0 0 0 -EFF + H <=> EF 1.000e+08 0.000 0.00 0 0 0 -OCHO + C2H5 <=> EF 1.000e+06 0.000 0.00 0 0 0 -HCO + C2H5O <=> EF 1.000e+06 0.000 0.00 0 0 0 -EF <=> HCOOH + C2H4 1.600e+13 0.000 50000.00 0 0 0 -ME + H <=> ME2J + H2 1.500e-01 2.400 2583.00 0 0 0 -ME + O <=> ME2J + OH 9.500e-02 2.400 1140.00 0 0 0 -ME + OH <=> ME2J + H2O 1.400e+04 0.500 63.00 0 0 0 -ME + CH3 <=> ME2J + CH4 1.500e-16 6.400 893.00 0 0 0 -ME + HO2 <=> ME2J + H2O2 9.000e-04 2.500 10532.00 0 0 0 -ME + O2 <=> ME2J + HO2 2.500e+06 0.000 48200.00 0 0 0 -ME + CH3O <=> ME2J + CH3OH 2.300e+04 0.000 2873.00 0 0 0 -ME + CH3O2 <=> ME2J + CH3O2H 3.610e-03 2.500 10532.00 0 0 0 -CH2CO + CH3O <=> ME2J 5.000e+05 0.000 -1000.00 0 0 0 -ME + H <=> MEMJ + H2 9.400e-02 2.800 6280.00 0 0 0 -ME + O <=> MEMJ + OH 9.800e-01 2.400 4750.00 0 0 0 -ME + OH <=> MEMJ + H2O 5.250e+03 1.000 1590.00 0 0 0 -ME + CH3 <=> MEMJ + CH4 4.520e-07 3.600 7154.00 0 0 0 -ME + HO2 <=> MEMJ + H2O2 4.040e-02 2.500 16690.00 0 0 0 -ME + O2 <=> MEMJ + HO2 3.000e+07 0.000 52000.00 0 0 0 -ME + CH3O <=> MEMJ + CH3OH 1.580e+05 0.000 7000.00 0 0 0 -ME + CH3O2 <=> MEMJ + CH3O2H 2.380e-02 2.500 16490.00 0 0 0 -ME + C2H3 <=> ME2J + C2H4 1.000e+05 0.000 10400.00 0 0 0 -ME + C2H5 <=> MEMJ + C2H6 1.000e+05 0.000 10400.00 0 0 0 -ME + C2H3 <=> MEMJ + C2H4 1.000e+05 0.000 10400.00 0 0 0 -ME + C2H5 <=> ME2J + C2H6 1.000e+05 0.000 10400.00 0 0 0 -CH2O + CH3CO <=> MEMJ 5.000e+05 0.000 -1000.00 0 0 0 -CH3 + CH3OCO <=> ME 1.810e+07 0.000 0.00 0 0 0 -CH3CO + CH3O <=> ME 3.000e+07 0.000 0.00 0 0 0 -CH3CO2 + CH3 <=> ME 3.000e+07 0.000 0.00 0 0 0 -ME2J + H <=> ME 1.000e+08 0.000 0.00 0 0 0 -MEMJ + H <=> ME 1.000e+08 0.000 0.00 0 0 0 -CH2 + CH2OCHO <=> EFP 3.000e+07 0.000 0.00 0 0 0 -CH2 + CH3OCO <=> ME2J 3.000e+07 0.000 0.00 0 0 0 -H + CO2 <=> OCHO 7.500e+07 0.000 29000.00 0 0 0 -CH2OH <=> CH2O + H 1.000e+14 0.000 25100.00 0 0 0 -CH3O <=> CH2O + H 8.300e+17 -1.200 15500.00 0 0 0 -CH3CO2 <=> CH3 + CO2 4.400e+15 0.000 10500.00 0 0 0 -HCCO <=> CH + CO 6.500e+15 0.000 58820.00 0 0 0 +Reactions: +// H2/O2 MECHANISM OF LI ET AL. IJCK 36:565 (2004) +// +//********************************************************************************* + +//H2-O2 CHAIN REACTIONS + +// HESSLER, J. PHYS. CHEM. A, 102:4517 (1998) +H+O2 = O+OH 3.547E+15 -0.406 1.6599E+04 0.0 0.0 0.0 + +// SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) +O+H2 = H+OH 0.508E+05 2.67 0.629E+04 0.0 0.0 0.0 + +// MICHAEL AND SUTHERLAND, J. PHYS. CHEM. 92:3853 (1988) +H2+OH = H2O+H 0.216E+09 1.51 0.343E+04 0.0 0.0 0.0 + +// SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) +O+H2O = OH+OH 2.970E+06 2.02 1.340E+04 0.0 0.0 0.0 + + +//H2-O2 DISSOCIATION REACTIONS + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) [MODIFIED] +HO2+H = H2+O2 1.66E+13 0.00 0.823E+03 0.0 0.0 0.0 + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) [MODIFIED] +HO2+H = OH+OH 7.079E+13 0.00 2.950E+02 0.0 0.0 0.0 + +// BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) +HO2+O = O2+OH 3.250E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// KEYSER, J. PHYS. CHEM. 92:1193 (1988) +HO2+OH = H2O+O2 2.890E+13 0.00 -4.970E+02 0.0 0.0 0.0 + + +//FORMATION AND CONSUMPTION OF H2O2 + +// HIPPLER ET AL., J. CHEM. PHYS. 93:1755 (1990) +HO2+HO2 = H2O2+O2 4.200E+14 0.00 1.1982E+04 0.0 0.0 0.0 + DUPLICATE +HO2+HO2 = H2O2+O2 1.300E+11 0.00 -1.6293E+03 0.0 0.0 0.0 + DUPLICATE + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +H2O2+H = H2O+OH 2.410E+13 0.00 3.970E+03 0.0 0.0 0.0 +H2O2+H = HO2+H2 4.820E+13 0.00 7.950E+03 0.0 0.0 0.0 +H2O2+O = OH+HO2 9.550E+06 2.00 3.970E+03 0.0 0.0 0.0 + +// HIPPLER AND TROE, J. CHEM. PHYS. LETT. 192:333 (1992) +H2O2+OH = HO2+H2O 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + DUPLICATE +H2O2+OH = HO2+H2O 5.800E+14 0.00 9.557E+03 0.0 0.0 0.0 + DUPLICATE + + +//**************************** CO/HCO REACTIONS ********************************* +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CO+O2 = CO2+O 2.530E+12 0.00 4.770E+04 0.0 0.0 0.0 + +// THIS RATE CONSTANT IS MODIFIED PER AN UPDATED VALUE FOR HO2+HO2=H2O2+OH +CO+HO2 = CO2+OH 3.010E+13 0.00 2.300E+04 0.0 0.0 0.0 + +// LEAST SQUARES FIT TO AVAILABLE EXPERIMENTAL RESULTS +CO+OH = CO2+H 2.229E+05 1.89 -1.1587E+03 0.0 0.0 0.0 + +// TIMONEN ET AL., JPC, 92:651 (1988) +HCO+O2 = CO+HO2 7.580E+12 0.00 4.100E+02 0.0 0.0 0.0 + +// TIMONEN ET AL., JPC, 91:692 (1987) +HCO+H = CO+H2 7.230E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +HCO+O = CO+OH 3.020E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+OH = CO+H2O 3.020E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// ALL REACTIONS FROM TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +HCO+O = CO2+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+HO2 = CO2+OH+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +//HCO+CH3 = CO+CH4 1.200E+14 0.00 0.000E+00 +// ^^ APPROACHES COLLISION LIMIT CHANGED TO THE VALUE OF S.A. MULENKO, //REV ROUM PHYS 1987 +HCO+CH3 = CO+CH4 2.650E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+HCO = H2+CO+CO 3.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +// GLARBORG ET AL'S PAPER (C&F, 132:629, 2003) +HCO+HCO = CH2O+CO 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451-461 (2008) + +//DIRECTION CHANGE +//O2CHO = HCO+O2 1.396E+29 -4.55 4.630E+04 +//REV/ 1.200E+11 0.00 -1.100E+03 / +HCO+O2 = O2CHO 1.2E+11 0.0 -1100.0 0.0 0.0 0.0 + +CH2O+O2CHO = HCO+HO2CHO 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 +//REV/ 3.744E+03 1.95 7.145E+03 / +HO2CHO = OCHO+OH 5.010E+14 0.00 4.015E+04 0.0 0.0 0.0 +//REV/ 2.871E+06 2.09 -7.012E+03 / + + +//***************************** CH2O REACTIONS ********************************** + +// IRDAM ET AL., IJCK 1993, 25, 285 +CH2O + H = HCO + H2 5.740E+07 1.90 2.7486E+03 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH2O + O = HCO + OH 1.810E+13 0.00 3.080E+03 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH2O + OH = HCO + H2O 3.430E+09 1.18 -4.470E+02 0.0 0.0 0.0 + +// HIDAKA ET AL. COMBUST FLAME 92:365 (1993) +CH2O + O2 = HCO + HO2 1.230E+06 3.00 5.200E+04 0.0 0.0 0.0 + +// EITENEER ET AL, JPC A.,1998, 102, 5196 +CH2O + HO2 = HCO + H2O2 4.110E+04 2.50 1.021E+04 0.0 0.0 0.0 + +//FISCHER ET AL. IJCK, 32:713 (2000) +CH2O+CH3 = HCO+CH4 3.636E-06 5.42 9.980E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451-461 (2008) + +//DIRECTION CHANGE +//OCH2O2H = CH2O+HO2 1.278E+18 -1.80 1.046E+04 +//REV/ 1.500E+11 0.00 1.190E+04 / +CH2O+HO2 = OCH2O2H 1.500E+11 0.00 1.190E+04 0.0 0.0 0.0 + +OCH2O2H = HOCH2O2 3.000E+11 0.00 8.600E+03 0.0 0.0 0.0 +//REV/ 4.241E+08 0.95 2.620E+04 / +HOCH2O2+HO2 = HOCH2O2H+O2 3.500E+10 0.00 -3.275E+03 0.0 0.0 0.0 +//REV/ 1.046E+14 -0.84 3.487E+04 / + +//DIRECTION CHANGE +//HOCH2O2H = HOCH2O+OH 1.023E+21 -1.92 4.249E+04 +//REV/ 1.000E+13 0.00 0.000E+00 / +HOCH2O+OH = HOCH2O2H 1.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//****************************** CH4 REACTIONS ********************************** + +// SLAGLE ET AL., JPC, 91:4375 (1987) +CH3+O = CH2O+H 8.430E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3+O2 = CH3O+O 1.990E+18 -1.57 2.923E+04 0.0 0.0 0.0 + +//WKM NOT SURE WHAT NUMBER I WILL USE YET +// SCIRE ET AL. IJCK, 33:75 (2001) +//CH3+O2 = CH2O+OH 3.740E+11 0.00 1.4640E+04 +//CH3+O2 = CH2O+OH 4.110E+11 0.00 1.384E+04 // HENRY +//WKM +//FROM KLIPPENSTEIN. MAY NOT BE THE FINAL NUMBER BUT SHOULD BE PRETTY CLOSE +CH3+O2 = CH2O+OH 3.510E-01 3.524 7.380E+03 0.0 0.0 0.0 + +// JIM SCIRE (PH.D. THESIS, 2002) ONLY FOR 1000 K +// CH3+HO2 = CH3O+OH 1.480E+13 0.00 0.000E+00 + +//ZHU AND LIN (2001, J.PHYS.CHEM. A 105) +// CH3+HO2 = CH3O+OH 6.14244E+10 0.76 -2.325E+03 //1000-3000K +// CH3+HO2 = CH3O+OH 1.78853E+14 -0.24 -3.6167E+02 //300-1000K + +// LI ET AL. (IJCK, SUBMITTED) BY MODIFING ZHU & LIN'S TO MATCH JIM'S VALUE AT 1000K +CH3+HO2 = CH3O+OH 2.410E+10 0.76 -2.325E+03 0.0 0.0 0.0 + +// SCHATZ ET AL., JPC, 88:221 (1984) +CH4+H = CH3+H2 5.470E+07 1.97 1.121E+04 0.0 0.0 0.0 + +// KLEMM ET AL. 18TH SYMP. (INT) COMBUST. P785 (1981) +CH4+O = CH3+OH 3.150E+12 0.50 1.029E+04 0.0 0.0 0.0 + +// FELDER AND MADRONICH, CST, 50:135 (1986) +CH4+OH = CH3+H2O 5.720E+06 1.96 2.639E+03 0.0 0.0 0.0 + +// SCIRE ET AL. IJCK, 33:75 (2001) +CH3+HO2 = CH4+O2 3.160E+12 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH4+HO2 = CH3+H2O2 1.810E+11 0.00 1.858E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG +CH3+CH3OH = CH4+CH3O 1.440E+01 3.10 6.935E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +//DIVIDED BY 2 +CH3O+CH3 = CH2O+CH4 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HOYERMANN ET AL, 18TH SYMPOSIUM +CH3O+H = CH2O+H2 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG, W., HAMPSON, R.F., J. PHYS. CHEM. REF. DATA, 15, 1087 (1986). +CH3O2+CH2O = CH3O2H+HCO 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG, W., HAMPSON, R.F., J. PHYS. CHEM. REF. DATA, 15, 1087 (1986). +CH4+CH3O2 = CH3+CH3O2H 1.810E+11 0.00 1.848E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY, PART 2, +// METHANOL, J. PHYS. CHEM. REF. DATA, VOL. 16 +CH3OH+CH3O2 = CH2OH+CH3O2H 1.810E+12 0.00 1.371E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KEIFFER, M.; MISCAMPBELL, A.J.; PILLING, M.J. +//J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) +CH3O2+CH3 = CH3O+CH3O 5.080E+12 0.00 -1.411E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM LIGHTFOOT,P.D.; COX,R.A.; CROWLEY,J.N.; DESTRIAU,M.; +//HAYMAN,G.D.; JENKIN,M.E.; MOORTGAT,G.K.; ZABEL,F. +//ORGANIC PEROXY RADICALS: KINETICS, SPECTROSCOPY AND TROPOSPHERIC CHEMISTRY +//ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) +CH3O2+HO2 = CH3O2H+O2 2.470E+11 0.00 -1.570E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. +CH3O2+CH3O2 = CH2O+CH3OH+O2 3.110E+14 -1.61 -1.051E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. +CH3O2+CH3O2 = O2+CH3O+CH3O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM ANALOGY TO HCO+C2H3 +//(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) +CH3O2+H = CH3O+OH 9.600E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM ANALOGY TO HCO+C2H3 +//(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) +CH3O2+O = CH3O+O2 3.600E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM ANALOGY TO HCO+C2H3 +//(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) +CH3O2+OH = CH3OH+O2 6.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2H = CH3O+OH 6.310E+14 0.00 4.230E+04 0.0 0.0 0.0 + +//******************************* CH2OH REACTIONS ******************************* + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+H = CH2O+H2 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH2OH+H = CH3+OH 9.635E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+O = CH2O+OH 4.200E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+OH = CH2O+H2O 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// GROTHEER ET AL., JPC, 92:4028 (1988) +// USED IN NORTON AND DRYER, IJCK, 22:219 (1990) +// HOWEVER, THEY ONLY USED THE HIGH TEMPERATURE PORTION OF THE FIT. THE HIGH +// TEMPERATURE PORTION ALONE IS 75% OF THE TOTAL AT 700K, 92.8% AT 1000 K +CH2OH+O2 = CH2O+HO2 2.410E+14 0.00 5.017E+03 0.0 0.0 0.0 + DUPLICATE +CH2OH+O2 = CH2O+HO2 1.510E+15 -1.00 0.000E+00 0.0 0.0 0.0 + DUPLICATE + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+HO2 = CH2O+H2O2 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// LI ET AL. (IJCK,SUBMITTED) STUDY BY KEEPING THE BRANCHING RATIO IF USING FRIEDRICHS ET AL. (2004) BELOW +CH2OH+HCO = CH3OH+CO 1.000E+13 0.00 0.000E+0 0.0 0.0 0.0 + +// FRIEDRICHS ET AL. (IJCK, 2004, 36, 157) +CH2OH+HCO = CH2O+CH2O 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//*** ETHYLENE GLYCOL FORMATION + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+CH2OH = CH3OH+CH2O 3.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+CH3O = CH3OH+CH2O 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +CH2OH+HO2 = HOCH2O+OH 1.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//****************************** CH3O REACTIONS ********************************* + +// WANTUCK ET AL., JPC, 91:4653 (1987) +CH3O+H = CH3+OH 3.200E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+O = CH2O+OH 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+OH = CH2O+H2O 1.800E+13 0.00 0.000E+00 0.0 0.0 0.0 + + +// WANTUCK ET AL., JPC, 91:4653 (1987) +CH3O+O2 = CH2O+HO2 9.033E+13 0.00 1.198E+04 0.0 0.0 0.0 + DUPLICATE +CH3O+O2 = CH2O+HO2 2.200E+10 0.00 1.748E+03 0.0 0.0 0.0 + DUPLICATE + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+HO2 = CH2O+H2O2 3.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+CO = CH3+CO2 1.600E+13 0.00 1.180E+04 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+HCO = CH3OH+CO 9.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+CH3O = CH3OH+CH2O 6.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + + +//****************************** CH3OH REACTIONS ******************************** + +// WARNATZ, IN GARDINER, JR. COMBUSTION CHEMISTRY (1984) +CH3OH+H = CH2OH+H2 3.200E+13 0.00 6.095E+03 0.0 0.0 0.0 +CH3OH+H = CH3O+H2 8.000E+12 0.00 6.095E+03 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3OH+O = CH2OH+OH 3.880E+05 2.50 3.080E+03 0.0 0.0 0.0 + +// BOTT AND COHEN, IJCK, 23:1075 (1991) {356} +CH3OH+OH = CH3O+H2O 1.000E+06 2.10 4.967E+02 0.0 0.0 0.0 +CH3OH+OH = CH2OH+H2O 7.100E+06 1.80 -5.960E+02 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3OH+O2 = CH2OH+HO2 2.050E+13 0.00 4.490E+04 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3OH+HCO = CH2OH+CH2O 9.635E+03 2.90 1.311E+04 0.0 0.0 0.0 + +// CATHONNET ET AL., J. CHIM. PHYS., 79:475 (1982) +CH3OH+HO2 = CH2OH+H2O2 3.980E+13 0.00 1.940E+04 0.0 0.0 0.0 +// +//CH3OH+HO2 = CH2OH+H2O2 7.000E+13 0.00 1.940E+04 // 10 ATM +// +//CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 // 5 ATM +// FIG 4.2 (949K) +//CH3OH+HO2 = CH2OH+H2O2 3.000E+09 0.00 0.000E+00 +// FIG 4.1 (1043K) +//CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 +// FIG 4.3 (907K) +//CH3OH+HO2 = CH2OH+H2O2 9.000E+08 0.00 0.000E+00 +// FIG 4.4 (911K) +//CH3OH+HO2 = CH2OH+H2O2 1.000E+09 0.00 0.000E+00 +// FIG 4.5 (860K) & FIG 4.6 (858K) & FIG 4.7(857K) +//CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 +// FIG 4.8 (809K) & FIG4.9 (810K) +//CH3OH+HO2 = CH2OH+H2O2 4.500E+08 0.00 0.000E+00 +// FIG 4.10 (811K) +//CH3OH+HO2 = CH2OH+H2O2 3.500E+08 0.00 0.000E+00 +// FIG 4.11 (783K) & FIG 4.12 +//CH3OH+HO2 = CH2OH+H2O2 2.500E+08 0.00 0.000E+00 +// FIG 4.13 +//CH3OH+HO2 = CH2OH+H2O2 3.000E+08 0.00 0.000E+00 +// %COMBINED (PRESENT FIT) +//CH3OH+HO2 = CH2OH+H2O2 1.550E+13 0.00 1.695E+04 +// PW +//CH3OH+HO2 = CH2OH+H2O2 7.760E+12 0.00 1.582E+04 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3OH+CH3 = CH2OH+CH4 3.190E+01 3.17 7.172E+03 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3O+CH3OH = CH3OH+CH2OH 3.000E+11 0.00 4.060E+03 0.0 0.0 0.0 + +// GRI-1.2 +CH3+CH3 = H+C2H5 4.990E+12 0.10 1.060E+04 0.0 0.0 0.0 +CH4+CH2 = CH3+CH3 2.460E+06 2.00 8.270E+03 0.0 0.0 0.0 +CH4+CH2(S) = CH3+CH3 1.600E+13 0.00 -5.700E+02 0.0 0.0 0.0 +CH3+OH = CH2+H2O 5.600E+07 1.60 5.420E+03 0.0 0.0 0.0 +CH3+OH = CH2(S)+H2O 2.501E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3+CH2 = C2H4+H 4.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3+CH2(S) = C2H4+H 1.200E+13 0.00 -5.700E+02 0.0 0.0 0.0 +CH3O+H = CH2(S)+H2O 1.600E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//*************************** CH/CH2/CH2(S) REACTIONS ******************************* + +CH2+O = HCO+H 8.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+OH = CH2O+H 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+H2 = H+CH3 5.000E+05 2.00 7.230E+03 0.0 0.0 0.0 +CH2+O2 = HCO+OH 1.320E+13 0.00 1.500E+03 0.0 0.0 0.0 +CH2+HO2 = CH2O+OH 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+CH2 = C2H2+H2 3.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +// +// REACTIONS OF CH2(S) +// +CH2(S)+H2O = CH2+H2O 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO = CH2+CO 9.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO2 = CH2+CO2 7.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +//CH2(S)+H = CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O = CO+H2 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O = HCO+H 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+OH = CH2O+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+H2 = CH3+H 7.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O2 = H+OH+CO 2.800E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O2 = CO+H2O 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO2 = CH2O+CO 1.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//WKM +//HEALY ET AL C&F, 155: 451 461 (2008) +//////////////////////////////////// CH REACTIONS////////////////////////////////////////////////////////// + + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH2(S)+H <=> CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH2+H <=> CH+H2 1.000E+18 -1.56 0.000E+00 0.0 0.0 0.0 +DUP + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH2+OH <=> CH+H2O 1.130E+07 2.00 3.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+O2 <=> HCO+O 3.300E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+H <=> C+H2 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+O <=> CO+H 5.700E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+OH <=> HCO+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH2+H <=> CH+H2 2.700E+11 0.67 2.570E+04 0.0 0.0 0.0 +DUP + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+H2O <=> H+CH2O 1.713E+13 0.00 -7.550E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+CO2 <=> HCO+CO 1.700E+12 0.00 6.850E+02 0.0 0.0 0.0 + +////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// +//WKM + +//////////////////////////////// HCOOH REACTIONS //////////////////////////////////////////////////////// + +//FORMIC ACID REACTIONS, FROM LI DME + +HOCH2O = HCOOH+H 1.000E+14 0.00 1.490E+04 0.0 0.0 0.0 +CH2O+OH = HOCH2O 4.500E+15 -1.11 0.000E+00 0.0 0.0 0.0 +HCOOH+M = CO+H2O+M 2.300E+13 0.00 5.000E+04 0.0 0.0 0.0 +HCOOH+M = CO2+H2+M 1.500E+16 0.00 5.700E+04 0.0 0.0 0.0 +HCOOH = HCO+OH 4.593E+18 -0.46 1.083E+05 0.0 0.0 0.0 +HCOOH+OH = H2O+CO2+H 2.620E+06 2.06 9.160E+02 0.0 0.0 0.0 +HCOOH+OH = H2O+CO+OH 1.850E+07 1.51 -9.620E+02 0.0 0.0 0.0 +HCOOH+H = H2+CO2+H 4.240E+06 2.10 4.868E+03 0.0 0.0 0.0 +HCOOH+H = H2+CO+OH 6.030E+13 -0.35 2.988E+03 0.0 0.0 0.0 +HCOOH+CH3 = CH4+CO+OH 3.900E-07 5.80 2.200E+03 0.0 0.0 0.0 +HCOOH+HO2 = H2O2+CO+OH 1.000E+12 0.00 1.192E+04 0.0 0.0 0.0 +HCOOH+O = CO+OH+OH 1.770E+18 -1.90 2.975E+03 0.0 0.0 0.0 +//////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H6+H = C2H5+H2 1.150E+08 1.90 7.530E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM "REACTION RATES OF ATOMIC OXYGEN WITH STRAIGHT CHAIN ALKANES +//AND FLUOROMETHANES AT HIGH TEMPERAURES" +//CHEM. PHYS. LETT. 204, 241-247 (1993) +C2H6+O = C2H5+OH 3.550E+06 2.40 5.830E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +C2H6+OH = C2H5+H2O 1.480E+07 1.90 9.500E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH,D.L.; COBOS,C.J.; COX,R.A.; ESSER,C.; FRANK,P.; JUST,TH.; KERR,J.A. +//PILLING,M.J.; TROE,J.; WALKER,R.W.; WARNATZ,J. +//EVALUATED KINETIC DATA FOR COMBUSTION MODELLING +//J. PHYS. CHEM. REF. DATA 21, 411-429 (1992) +C2H6+O2 = C2H5+HO2 6.030E+13 0.00 5.187E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +C2H6+CH3 = C2H5+CH4 1.510E-07 6.00 6.047E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM J. AGUILERA-IPARRAGUIRRE, H.J. CURRAN, W. KLOPPER, J.M. SIMMIE +//JOURNAL OF PHYSICAL CHEMISTRY A 2008, VOL 112(30) 7047 7054. +C2H6+HO2 = C2H5+H2O2 3.460E+01 3.61 1.692E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM +C2H6+CH3O2 = C2H5+CH3O2H 1.940E+01 3.64 1.710E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +C2H6+CH3O = C2H5+CH3OH 2.410E+11 0.00 7.090E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +C2H6+CH = C2H5+CH2 1.100E+14 0.00 -2.600E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM MILLER, J.A. AND BOWMAN, C.T., MECHANISM AND MODELING +//OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/CI, FALL 1988. +CH2(S)+C2H6 = CH3+C2H5 1.200E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H2+CH3O2 = H+CH3O2H 1.500E+14 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H2+C2H5O2 = H+C2H5O2H 1.500E+14 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG, W.; HAMPSON, R.F. +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. +//PART I. METHANE AND RELATED COMPOUNDS +//J. PHYS. CHEM. REF. DATA 15, 1087 (1986) +C2H4+C2H4 = C2H5+C2H3 4.820E+14 0.00 7.153E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM ZHU, R.S.; XU, Z.F.; LIN, M.C +//J. CHEM. PHYS. 120:6566:6573 (2004) +CH3+C2H5 = CH4+C2H4 1.180E+04 2.45 -2.921E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H5+H = C2H4+H2 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H5+O = CH3CHO+H 1.100E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3+HO2 PRODUCTS +C2H5+HO2 = C2H5O+OH 1.100E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3+HO2 PRODUCTS +CH3O2+C2H5 = CH3O+C2H5O 8.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HARTMANN ET AL. 1990 +C2H5O+O2 = CH3CHO+HO2 4.280E+10 0.00 1.097E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +CH3+CH2O = C2H5O 3.000E+11 0.00 6.336E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +CH3CHO+H = C2H5O 8.000E+12 0.00 6.400E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = C2H5O2 2.876E+56 -13.82 1.462E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +C2H5O2+CH2O = C2H5O2H+HCO 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH4+CH3O2 +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +CH4+C2H5O2 = CH3+C2H5O2H 1.810E+11 0.00 1.848E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3OH+C2H5O2 = CH2OH+C2H5O2H 1.810E+12 0.00 1.371E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +// TSANG, JPC REF. DATA, 16:471 (1987) +C2H5O2+HO2 = C2H5O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM +C2H6+C2H5O2 = C2H5+C2H5O2H 8.600E+00 3.76 1.720E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM +C2H5O2H = C2H5O+OH 6.310E+14 0.00 4.230E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = C2H4O2H 1.814E+45 -11.50 1.460E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = C2H4+HO2 7.561E+14 -1.01 4.749E+03 0.0 0.0 0.0 +DUP + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = C2H4+HO2 4.000E-01 3.88 1.362E+04 0.0 0.0 0.0 +DUP + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = C2H4O1-2+OH 1.626E+11 -0.31 6.150E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = CH3CHO+OH 8.265E+02 2.41 5.285E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H4O2H = C2H5O2 1.203E+36 -8.13 2.702E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5O2 = CH3CHO+OH 2.520E+41 -10.20 4.371E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5O2 = C2H4+HO2 1.815E+38 -8.45 3.789E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5O2 = C2H4O1-2+OH 4.000E+43 -10.46 4.558E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H4O2H = C2H4O1-2+OH 8.848E+30 -6.08 2.066E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H4O2H = C2H4+HO2 3.980E+34 -7.25 2.325E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H4O2H = CH3CHO+OH 1.188E+34 -9.02 2.921E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM LIFSHITZ ET AL. 1983 +C2H4O1-2 = CH3+HCO 3.630E+13 0.00 5.720E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +C2H4O1-2 = CH3CHO 7.407E+12 0.00 5.380E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BALDWIN ET AL. 1984. +C2H4O1-2+OH = C2H3O1-2+H2O 1.780E+13 0.00 3.610E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BALDWIN ET AL. 1984. +C2H4O1-2+H = C2H3O1-2+H2 8.000E+13 0.00 9.680E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN, ANALOGY TO ETHENE +C2H4O1-2+HO2 = C2H3O1-2+H2O2 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN, ANALOGY TO ETHENE +C2H4O1-2+CH3O2 = C2H3O1-2+CH3O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN, ANALOGY TO ETHENE +C2H4O1-2+C2H5O2 = C2H3O1-2+C2H5O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BALDWIN, KEEN AND WALKER, +//J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). +C2H4O1-2+CH3 = C2H3O1-2+CH4 1.070E+12 0.00 1.183E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4O1-2+CH3O = C2H3O1-2+CH3OH 1.200E+11 0.00 6.750E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BALDWIN, KEEN AND WALKER, +//J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). +C2H3O1-2 = CH3CO 8.500E+14 0.00 1.400E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BALDWIN, KEEN AND WALKER, +//J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). +C2H3O1-2 = CH2CHO 1.000E+14 0.00 1.400E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +CH3+HCO = CH3CHO 1.750E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM WHYSTOCK ET AL. 1976. +CH3CHO+H = CH3CO+H2 1.110E+13 0.00 3.110E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3CHO+O = CH3CO+OH 5.940E+12 0.00 1.868E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TAYLOR ET AL. 1996. +CH3CHO+OH = CH3CO+H2O 2.000E+06 1.80 1.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +CH3CHO+O2 = CH3CO+HO2 3.010E+13 0.00 3.915E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3CHO+CH3 = CH3CO+CH4 1.760E+03 2.79 4.950E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +CH3CHO+HO2 = CH3CO+H2O2 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +CH3O2+CH3CHO = CH3O2H+CH3CO 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +//ANALOGY TO CH3CHO+CH3O2 +CH3CHO+CH3CO3 = CH3CO+CH3CO3H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//WKM +//REACTION AND RATE TAKEN FROM NUIG BUT NAMING SCHEME CHANGED +//HOCHO CHANGED TO HCOOH + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TAYLOR ET AL. 1996. +CH3CHO+OH = CH3+HCOOH 3.000E+15 -1.08 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TAYLOR ET AL. 1996. +CH3CHO+OH = CH2CHO+H2O 1.720E+05 2.40 8.150E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3CO+H = CH2CO+H2 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3CO+O = CH2CO+OH 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3CO+CH3 = CH2CO+CH4 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3CO+O2 = CH3CO3 1.200E+11 0.00 -1.100E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3CO3+HO2 = CH3CO3H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H2O2+CH3CO3 = HO2+CH3CO3H 2.410E+12 0.00 9.936E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH4+CH3CO3 = CH3+CH3CO3H 1.810E+11 0.00 1.848E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY WITH CH3O2 + CH2O +CH2O+CH3CO3 = HCO+CH3CO3H 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN +//ANALOGY TO C2H6+HO2 +C2H6+CH3CO3 = C2H5+CH3CO3H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 +//REV/ 1.450E+12 0.04 9.460E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SAHETCHIAN ET AL. 1992 +CH3CO3H = CH3CO2+OH 5.010E+14 0.00 4.015E+04 0.0 0.0 0.0 +//REV/ 3.618E+07 1.76 1.338E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO + H = CH2CHO 5.000E+13 0.00 1.230E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 +CH2CHO+O2 = CH2O+CO+OH 2.000E+13 0.00 4.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM WARNATZ, J., UNPUBLISHED +CH2CO+H = CH3+CO 1.100E+13 0.00 3.400E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+H = HCCO+H2 2.000E+14 0.00 8.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+O = CH2+CO2 1.750E+12 0.00 1.350E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+O = HCCO+OH 1.000E+13 0.00 8.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+OH = HCCO+H2O 1.000E+13 0.00 2.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+OH = CH2OH+CO 2.000E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2(S)+CH2CO = C2H4+CO 1.600E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +HCCO+OH = H2+CO+CO 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H+HCCO = CH2(S)+CO 1.100E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +HCCO+O = H+CO+CO 8.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HIDAKA ?? +HCCO+O2 = OH+CO+CO 4.200E+10 0.00 8.500E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SMITH ET AL., GRI MECH 2.11 +CH+CH2O = H+CH2CO 9.460E+13 0.00 -5.150E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SMITH ET AL., GRI MECH 2.11 +CH+HCCO = CO+C2H2 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KNYAZEV,V.D.; BENCSURA,A.; STOLIAROV,S.I.; SLAGLE,I.R. +//J. PHYS. CHEM. 100, 11346-1135 (1996) +C2H4+H = C2H3+H2 5.070E+07 1.93 1.295E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. 2005 +C2H4+O = CH3+HCO 8.564E+06 1.88 1.830E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. 2005 +C2H4+O = CH2CHO+H 4.986E+06 1.88 1.830E+02 0.0 0.0 0.0 + +//FROM LI DME PAPER +C2H4+OH = C2H3+H2O 1.800E+06 2.00 2.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG +C2H4+CH3 = C2H3+CH4 6.620E+00 3.70 9.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+O2 = C2H3+HO2 4.000E+13 0.00 5.820E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +C2H4+CH3O = C2H3+CH3OH 1.200E+11 0.00 6.750E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 +//ANALOGY TO C2H4+HO2 +C2H4+CH3O2 = C2H3+CH3O2H 2.230E+12 0.00 1.719E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 +//ANALOGY TO C2H4+HO2 +C2H4+C2H5O2 = C2H3+C2H5O2H 2.230E+12 0.00 1.719E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+CH3CO3 = C2H3+CH3CO3H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+CH3O2 = C2H4O1-2+CH3O 2.820E+12 0.00 1.711E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+C2H5O2 = C2H4O1-2+C2H5O 2.820E+12 0.00 1.711E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+HO2 = C2H4O1-2+OH 2.230E+12 0.00 1.719E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980) +CH+CH4 = C2H4+H 6.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//WKM +//FROM GRI MECH 3.0 +C2H3+O2 = HCO+CH2O 4.580E+16 -1.39 1.015E+03 0.0 0.0 0.0 + +//WKM +//FROM GRI MECH 3.0 +C2H3+O2 = HO2+C2H2 1.337E+06 1.61 -3.840E+02 0.0 0.0 0.0 + +//WKM +// WANG ET AL. EASTERN ESTATES MEETING COMBUSTION INSTITUTE, PAPER 129 (1999) +C2H3+O2 = O+CH2CHO 1.000E+11 0.29 1.100E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3+C2H3 = CH4+C2H2 3.920E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H3+H = C2H2+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H3+OH = C2H2+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H2+O2 = HCCO+OH 2.000E+08 1.50 3.010E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +O+C2H2 = C2H+OH 4.600E+19 -1.40 2.895E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H2+O = CH2+CO 6.940E+06 2.00 1.900E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H2+O = HCCO+H 1.350E+07 2.00 1.900E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H2+OH = C2H+H2O 3.370E+07 2.00 1.400E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H2+OH = CH2CO+H 3.236E+13 0.00 1.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H2+OH = CH3+CO 4.830E-04 4.00 -2.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +OH+C2H2 = H+HCCOH 5.040E+05 2.30 1.350E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SMITH ET AL., GRI MECH 2.11 +H+HCCOH = H+CH2CO 1.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O2 = PC2H4OH+HO2 2.000E+13 0.00 5.280E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O2 = SC2H4OH+HO2 1.500E+13 0.00 5.015E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+OH = PC2H4OH+H2O 1.740E+11 0.27 6.000E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+OH = SC2H4OH+H2O 4.640E+11 0.15 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+OH = C2H5O+H2O 7.460E+11 0.30 1.634E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+H = PC2H4OH+H2 1.230E+07 1.80 5.098E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+H = SC2H4OH+H2 2.580E+07 1.65 2.827E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+H = C2H5O+H2 1.500E+07 1.60 3.038E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+HO2 = PC2H4OH+H2O2 1.230E+04 2.55 1.575E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+HO2 = SC2H4OH+H2O2 8.200E+03 2.55 1.075E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+HO2 = C2H5O+H2O2 2.500E+12 0.00 2.400E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +//ANOLOGY TO C2H5OH+HO2 +C2H5OH+CH3O2 = PC2H4OH+CH3O2H 1.230E+04 2.55 1.575E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +//ANOLOGY TO C2H5OH+HO2 +C2H5OH+CH3O2 = SC2H4OH+CH3O2H 8.200E+03 2.55 1.075E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +//ANOLOGY TO C2H5OH+HO2 +C2H5OH+CH3O2 = C2H5O+CH3O2H 2.500E+12 0.00 2.400E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O = PC2H4OH+OH 9.410E+07 1.70 5.459E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O = SC2H4OH+OH 1.880E+07 1.85 1.824E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O = C2H5O+OH 1.580E+07 2.00 4.448E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+CH3 = PC2H4OH+CH4 1.330E+02 3.18 9.362E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+CH3 = SC2H4OH+CH4 4.440E+02 2.90 7.690E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+CH3 = C2H5O+CH4 1.340E+02 2.92 7.452E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +//1/2 OF C4H10+C2H5 +C2H5OH+C2H5 = PC2H4OH+C2H6 5.000E+10 0.00 1.340E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +C2H5OH+C2H5 = SC2H4OH+C2H6 5.000E+10 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +C2H4+OH = PC2H4OH 4.170E+20 -2.84 1.240E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +SC2H4OH+M = CH3CHO+H+M 1.000E+14 0.00 2.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//BASED ON C3H6OH+O2 REACTION +O2C2H4OH = PC2H4OH+O2 3.900E+16 -1.00 3.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +O2C2H4OH = OH+CH2O+CH2O 3.125E+09 0.00 1.890E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//ANALOGY TO CH2OH+O2 +SC2H4OH+O2 = CH3CHO+HO2 3.810E+06 2.00 1.641E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+OH = CH3COCH2+H2O 1.250E+05 2.48 4.450E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3COCH3+H = CH3COCH2+H2 9.800E+05 2.43 5.160E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3COCH3+O = CH3COCH2+OH 5.130E+11 0.21 4.890E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+CH3 = CH3COCH2+CH4 3.960E+11 0.00 9.784E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3COCH3+CH3O = CH3COCH2+CH3OH 4.340E+11 0.00 6.460E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+O2 = CH3COCH2+HO2 6.030E+13 0.00 4.850E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO ETHANE +CH3COCH3+HO2 = CH3COCH2+H2O2 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 +//REV/ 6.397E+14 -0.75 1.383E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO ETHANE +CH3COCH3+CH3O2 = CH3COCH2+CH3O2H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO PROPANE +CH3COCH2 = CH2CO+CH3 1.000E+14 0.00 3.100E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH2+O2 = CH3COCH2O2 1.200E+11 0.00 -1.100E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CH3COCH3+CH3COCH2O2 = CH3COCH2+CH3COCH2O2H 1.000E+11 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CH2O+CH3COCH2O2 = HCO+CH3COCH2O2H 1.288E+11 0.00 9.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +HO2+CH3COCH2O2 = CH3COCH2O2H+O2 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH2O2H = CH3COCH2O+OH 1.000E+16 0.00 4.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3CO+CH2O = CH3COCH2O 1.000E+11 0.00 1.190E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3+HCO = C2H3CHO 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H3CHO+H = C2H3CO+H2 1.340E+13 0.00 3.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H3CHO+O = C2H3CO+OH 5.940E+12 0.00 1.868E+03 0.0 0.0 0.0 + +//MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C2H3CHO+H = C2H4+HCO 2.0E+13 0.0 3500.0 0.0 0.0 0.0 + +//MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C2H3CHO+O = CH2CO+HCO+H 5.0E+7 1.76 76.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TAYLOR ET AL. 1996. +//ANALOGY WITH CH3CHO+OH +C2H3CHO+OH = C2H3CO+H2O 9.240E+06 1.50 -9.620E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H3CHO+O2 = C2H3CO+HO2 1.005E+13 0.00 4.070E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3CHO+HO2 +C2H3CHO+HO2 = C2H3CO+H2O2 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3CHO+CH3 +C2H3CHO+CH3 = C2H3CO+CH4 2.608E+06 1.78 5.911E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE. +C2H3CHO+C2H3 = C2H3CO+C2H4 1.740E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + CH3O +C2H3CHO+CH3O = C2H3CO+CH3OH 1.000E+12 0.00 3.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3CHO + HO2 +C2H3CHO+CH3O2 = C2H3CO+CH3O2H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +C2H3+CO = C2H3CO 1.510E+11 0.00 4.810E+03 0.0 0.0 0.0 + +//ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +//PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C2H3CO+O2 = CH2CHO+CO2 5.4E20 -2.72 7000.0 0.0 0.0 0.0 + +//MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C2H3CO+O = C2H3+CO2 1.0E14 0.0 0.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+HCO = C2H5CHO 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + H +C2H5CHO+H = C2H5CO+H2 4.000E+13 0.00 4.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + O +C2H5CHO+O = C2H5CO+OH 5.000E+12 0.00 1.790E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHO+OH = C2H5CO+H2O 2.690E+10 0.76 -3.400E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +C2H5CHO+CH3 = C2H5CO+CH4 2.608E+06 1.78 5.911E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + HO2 +C2H5CHO+HO2 = C2H5CO+H2O2 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + CH3O +C2H5CHO+CH3O = C2H5CO+CH3OH 1.000E+12 0.00 3.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + HO2 +C2H5CHO+CH3O2 = C2H5CO+CH3O2H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ACETALDEHYDE ANALOG +C2H5CHO+C2H5 = C2H5CO+C2H6 1.000E+12 0.00 8.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ACETALDEHYDE ANALOG +C2H5CHO+C2H5O = C2H5CO+C2H5OH 6.026E+11 0.00 3.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3CHO + HO2 +C2H5CHO+C2H5O2 = C2H5CO+C2H5O2H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHO+O2 = C2H5CO+HO2 1.005E+13 0.00 4.070E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3CHO + HO2 +C2H5CHO+CH3CO3 = C2H5CO+CH3CO3H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +C2H5CHO+C2H3 = C2H5CO+C2H4 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+CO = C2H5CO 1.510E+11 0.00 4.810E+03 0.0 0.0 0.0 + +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +CH3OCH3+OH <=> CH3OCH2+H2O 9.350E+05 2.290 -7.810E+02 0.0 0.0 0.0 + +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +CH3OCH3+H <=> CH3OCH2+H2 3.612E+04 2.880 2.996E+03 0.0 0.0 0.0 + +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +CH3OCH3+O <=> CH3OCH2+OH 7.750E+08 1.360 2.250E+03 0.0 0.0 0.0 + +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +CH3OCH3+HO2 <=> CH3OCH2+H2O2 1.344E+13 0.000 1.769E+04 0.0 0.0 0.0 + +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +CH3OCH3+CH3O2 <=> CH3OCH2+CH3O2H 1.344E+13 0.000 1.769E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+CH3 = CH3OCH2+CH4 1.445E-06 5.73 5.699E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+O2 = CH3OCH2+HO2 4.100E+13 0.00 4.491E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3OCH3+CH3O = CH3OCH2+CH3OH 6.020E+11 0.00 4.074E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+CH3OCH2O2 = CH3OCH2+CH3OCH2O2H 5.000E+12 0.00 1.769E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+O2CHO = CH3OCH2+HO2CHO 4.425E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+OCHO = CH3OCH2+HCOOH 1.000E+13 0.00 1.769E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2 = CH2O+CH3 1.600E+13 0.00 2.550E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3OCH2+CH3O = CH3OCH3+CH2O 2.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2+CH2O = CH3OCH3+HCO 5.490E+03 2.80 5.862E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3OCH2+CH3CHO = CH3OCH3+CH3CO 1.260E+12 0.00 8.499E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2+O2 = CH3OCH2O2 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//1/2 TSANG/HAMPSON CH3O2 + CH2O = CH3O2H + HCO +CH3OCH2O2+CH2O = CH3OCH2O2H+HCO 1.000E+12 0.00 1.166E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3OCH2O2+CH3CHO = CH3OCH2O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2O2+CH3OCH2O2 = O2+CH3OCH2O+CH3OCH2O 2.210E+23 -4.50 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2O+OH = CH3OCH2O2H 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O+CH2O = CH3OCH2O 1.000E+11 0.00 1.190E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCH2O+O2 = CH3OCHO+HO2 5.000E+10 0.00 5.000E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CH3OCHO+H = CH3OCH2O 1.000E+13 0.00 7.838E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2O2 = CH2OCH2O2H 6.000E+10 0.00 2.158E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2OCH2O2H = OH+CH2O+CH2O 1.500E+13 0.00 2.076E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2OCH2O2H+O2 = O2CH2OCH2O2H 7.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +O2CH2OCH2O2H = HO2CH2OCHO+OH 4.000E+10 0.00 1.858E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HO2CH2OCHO = OCH2OCHO+OH 2.000E+16 0.00 4.050E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CH2O+OCHO = OCH2OCHO 1.250E+11 0.00 1.190E+04 + +//OCH2OCHO = HOCH2OCO 1.000E+11 0.00 1.400E+04 +//REV/ 1.568E+09 0.49 2.067E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HOCH2O+CO = HOCH2OCO 1.500E+11 0.00 4.800E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CH2OH+CO2 = HOCH2OCO 1.500E+11 0.00 3.572E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., +//WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. +//CH2OCHO+H = CH3OCHO 1.000E+14 0.00 0.000E+00 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., +//WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. +//CH3OCO+H = CH3OCHO 1.000E+14 0.00 0.000E+00 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCHO(+M) = CH3OH+CO(+M) 1.000E+14 0.00 6.250E+04 +//LOW / 6.1430E+60 -1.2070E+01 7.5400E+04 / +//TROE / 7.8000E-01 8.2800E+09 4.3890E+02 6.7000E+08 / //TROE FALL-OFF REACTION + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., +//WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. +//CH3O+HCO = CH3OCHO 3.000E+13 0.00 0.000E+00 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3+OCHO = CH3OCHO 1.000E+13 0.00 0.000E+00 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCHO+O2 = CH3OCO+HO2 1.000E+13 0.00 4.970E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCHO+O2 = CH2OCHO+HO2 2.050E+13 0.00 5.200E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANOLOGY TO PROPANE +//CH3OCHO+OH = CH3OCO+H2O 1.580E+07 1.80 9.340E+02 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANOLOGY TO PROPANE +//CH3OCHO+OH = CH2OCHO+H2O 5.270E+09 0.97 1.586E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE TSANG '88 PRIMARY H +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+HO2 = CH3OCO+H2O2 4.820E+03 2.60 1.391E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE TSANG '88 SECONDARY H +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+HO2 = CH2OCHO+H2O2 2.380E+04 2.55 1.649E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//NIST FIT TO TSANG 88 +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+O = CH3OCO+OH 2.755E+05 2.45 2.830E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//NIST FIT TO COHEN/WESTBERG 86 +//CH3OCHO+O = CH2OCHO+OH 9.800E+05 2.43 4.750E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//1/2 TSANG'S C3H8+H +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+H = CH3OCO+H2 6.500E+05 2.40 4.471E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//1/2 TSANG'S C3H8+H +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+H = CH2OCHO+H2 6.650E+05 2.54 6.756E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG '88 C3H8 + CH3 = IC3H7 + CH4 +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+CH3 = CH3OCO+CH4 7.550E-01 3.46 5.481E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG '88 C3H8 + CH3 = NC3H7 + CH4 +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+CH3 = CH2OCHO+CH4 4.520E-01 3.65 7.154E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCHO+CH3O = CH3OCO+CH3OH 5.480E+11 0.00 5.000E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCHO+CH3O = CH2OCHO+CH3OH 2.170E+11 0.00 6.458E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CH3OCHO+CH3O2 = CH3OCO+CH3O2H 4.820E+03 2.60 1.391E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CH3OCHO+CH3O2 = CH2OCHO+CH3O2H 2.380E+04 2.55 1.649E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG '88 C3H8 + HCO +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+HCO = CH3OCO+CH2O 5.400E+06 1.90 1.701E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG '88 C3H8 + HCO +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+HCO = CH2OCHO+CH2O 1.025E+05 2.50 1.843E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., +//WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. +//CH3OCO = CH2OCHO 1.629E+12 -0.18 4.067E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PIERRE GLAUDE'S RATES +//CH3+CO2 = CH3OCO 4.760E+07 1.54 3.470E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PIERRE GLAUDE'S RATES +//CH3O+CO = CH3OCO 1.550E+06 2.02 5.730E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH2O+HCO = CH2OCHO 1.500E+11 0.00 1.190E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ESTIMATE +NC3H7+H = C3H8 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ESTIMATE +IC3H7+H = C3H8 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O2 = IC3H7+HO2 2.000E+13 0.00 4.964E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O2 = NC3H7+HO2 6.000E+13 0.00 5.229E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H+C3H8 = H2+IC3H7 1.300E+06 2.40 4.471E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H+C3H8 = H2+NC3H7 1.330E+06 2.54 6.756E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O = IC3H7+OH 5.490E+05 2.50 3.140E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O = NC3H7+OH 3.710E+06 2.40 5.505E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+OH = NC3H7+H2O 1.054E+10 0.97 1.586E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+OH = IC3H7+H2O 4.670E+07 1.61 -3.500E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +C3H8+HO2 = IC3H7+H2O2 5.880E+04 2.50 1.486E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +C3H8+HO2 = NC3H7+H2O2 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3+C3H8 = CH4+IC3H7 6.400E+04 2.17 7.520E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +CH3+C3H8 = CH4+NC3H7 9.040E-01 3.65 7.154E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//AND GLASSMAN, I., TO BE PUBLISHED. +IC3H7+C3H8 = NC3H7+C3H8 3.000E+10 0.00 1.290E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//AND GLASSMAN, I., TO BE PUBLISHED. +C2H3+C3H8 = C2H4+IC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//AND GLASSMAN, I., TO BE PUBLISHED. +C2H3+C3H8 = C2H4+NC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//AND GLASSMAN, I., TO BE PUBLISHED. +C2H5+C3H8 = C2H6+IC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//AND GLASSMAN, I., TO BE PUBLISHED. +C2H5+C3H8 = C2H6+NC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H8+C3H5-A = NC3H7+C3H6 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H8+C3H5-A = IC3H7+C3H6 7.940E+11 0.00 1.620E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FRED DRYER ESTIMATE +C3H8+CH3O = NC3H7+CH3OH 3.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FRED DRYER ESTIMATE +C3H8+CH3O = IC3H7+CH3OH 3.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +CH3O2+C3H8 = CH3O2H+NC3H7 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +CH3O2+C3H8 = CH3O2H+IC3H7 5.880E+04 2.50 1.486E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +C2H5O2+C3H8 = C2H5O2H+NC3H7 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +C2H5O2+C3H8 = C2H5O2H+IC3H7 5.880E+04 2.50 1.486E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANAOLGY TO C2H6+HO2 +NC3H7O2+C3H8 = NC3H7O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM WALKER, R. W., REACTION KINETICS, +//VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +NC3H7O2+C3H8 = NC3H7O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANAOLGY TO C2H6+HO2 +IC3H7O2+C3H8 = IC3H7O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM WALKER, R. W., REACTION KINETICS, +//VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +IC3H7O2+C3H8 = IC3H7O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM WALKER, R. W., REACTION KINETICS, +//VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +C3H8+CH3CO3 = IC3H7+CH3CO3H 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANAOLGY TO C2H6+HO2 +C3H8+CH3CO3 = NC3H7+CH3CO3H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 +//REV/ 1.673E+12 -0.01 9.570E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANAOLGY TO C2H6+HO2 +C3H8+O2CHO = NC3H7+HO2CHO 5.520E+04 2.55 1.648E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANAOLGY TO C2H6+HO2 +C3H8+O2CHO = IC3H7+HO2CHO 1.475E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H+C3H6 = IC3H7 2.640E+13 0.00 2.160E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7+H = C2H5+CH3 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +IC3H7+O2 = C3H6+HO2 4.500E-19 0.00 5.020E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +IC3H7+OH = C3H6+H2O 2.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +IC3H7+O = CH3COCH3+H 4.818E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +IC3H7+O = CH3CHO+CH3 4.818E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7 = CH3+C2H4 9.970E+40 -8.60 4.143E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7 = H+C3H6 8.780E+39 -8.10 4.658E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +NC3H7+O2 = C3H6+HO2 3.000E-19 0.00 3.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +C2H5CHO+NC3H7 = C2H5CO+C3H8 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +C2H5CHO+IC3H7 = C2H5CO+C3H8 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +C2H5CHO+C3H5-A = C2H5CO+C3H6 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6 = C3H5-S+H 7.710E+69 -16.09 1.400E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6 = C3H5-T+H 5.620E+71 -16.58 1.393E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = C2H5+HCO 1.580E+07 1.76 -1.216E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = CH2CO+CH3+H 2.500E+07 1.76 7.600E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = CH3CHCO+H+H 2.500E+07 1.76 7.600E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = C3H5-A+OH 5.240E+11 0.70 5.884E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = C3H5-S+OH 1.200E+11 0.70 8.959E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = C3H5-T+OH 6.030E+10 0.70 7.632E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+OH = C3H5-A+H2O 3.120E+06 2.00 -2.980E+02 0.0 0.0 0.0 +//REV/ 1.347E+07 1.91 3.027E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+OH = C3H5-S+H2O 2.110E+06 2.00 2.778E+03 0.0 0.0 0.0 +//REV/ 2.968E+04 2.39 9.916E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+OH = C3H5-T+H2O 1.110E+06 2.00 1.451E+03 0.0 0.0 0.0 +//REV/ 3.576E+03 2.59 1.070E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 +C3H6+HO2 = C3H5-A+H2O2 2.700E+04 2.50 1.234E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 +C3H6+HO2 = C3H5-S+H2O2 1.800E+04 2.50 2.762E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 +C3H6+HO2 = C3H5-T+H2O2 9.000E+03 2.50 2.359E+04 0.0 0.0 0.0 + +//LASKIN ET AL IJCK 32 589-614 2000 +C3H6+H = C3H5-A+H2 1.73E+05 2.50 2490.0 0.0 0.0 0.0 + +//LASKIN ET AL IJCK 32 589-614 2000 +C3H6+H = C3H5-T+H2 4.00E+05 2.50 9790.0 0.0 0.0 0.0 + +//LASKIN ET AL IJCK 32 589-614 2000 +C3H6+H = C3H5-S+H2 8.04E+05 2.50 12283.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+O2 = C3H5-A+HO2 4.000E+12 0.00 3.990E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+O2 = C3H5-S+HO2 2.000E+12 0.00 6.290E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+O2 = C3H5-T+HO2 1.400E+12 0.00 6.070E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +C3H6+CH3 = C3H5-A+CH4 2.210E+00 3.50 5.675E+03 0.0 0.0 0.0 +//REV/ 8.184E+02 3.07 2.289E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +C3H6+CH3 = C3H5-S+CH4 1.348E+00 3.50 1.285E+04 0.0 0.0 0.0 +//REV/ 1.626E+00 3.55 6.635E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +C3H6+CH3 = C3H5-T+CH4 8.400E-01 3.50 1.166E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C3H6+C2H5 = C3H5-A+C2H6 1.000E+11 0.00 9.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+CH3CO3 = C3H5-A+CH3CO3H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+CH3O2 = C3H5-A+CH3O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+HO2 = C3H6O1-2+OH 1.290E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+C2H5O2 = C3H5-A+C2H5O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+NC3H7O2 = C3H5-A+NC3H7O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+IC3H7O2 = C3H5-A+IC3H7O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+OH = C3H6OH 9.930E+11 0.00 -9.600E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. +C3H6OH+O2 = HOC3H6O2 1.200E+11 0.00 -1.100E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +HOC3H6O2 = CH3CHO+CH2O+OH 1.250E+10 0.00 1.890E+04 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+H = C3H4-A+H2 1.80E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+O = C2H3CHO+H 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+OH = C3H4-A+H2O 6.00E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+HCO = C3H6+CO 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+CH3 = C3H4-A+CH4 3.00E+12 -0.32 -131.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +C3H5-A+CH3O2 = C3H5O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H5-A+C2H5 = C2H6+C3H4-A 4.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H5-A+C2H5 = C2H4+C3H6 4.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H5-A+C2H3 = C2H4+C3H4-A 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//WANG +//J. PHYS. CHEM. REF. DATA 20, 221-273, (1991) +C3H5-A+C3H5-A = C3H4-A+C3H6 8.43E+10 0.0 -262.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//C3H5-A+C2H2 = C*CCJC*C 1.0E+12 0.0 6883.4 + +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//C3H5-A+C2H3 = C5H6+H+H 1.6E+35 -14.0 61137.7 + +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//C3H5-A+C3H3 = C6H6+H+H 5.6E+20 -2.54 1696.9 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +C3H5-A+HO2 = C3H5O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+H = C3H4-P+H2 3.34E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+O = C2H4+HCO 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+OH = C2H4+HCO+H 5.00E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+O2 = CH3CHO+HCO 1.00E+11 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+HO2 = C2H4+HCO+OH 2.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+HCO = C3H6+CO 9.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+CH3 = C3H4-P+CH4 1.00E+11 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+H = C3H4-P+H2 3.34E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+O = CH3+CH2CO 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+OH = CH3+CH2CO+H 5.00E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+O2 = CH3CO+CH2O 1.00E+11 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+HO2 = CH3+CH2CO+OH 2.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+HCO = C3H6+CO 9.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+CH3 = C3H4-P+CH4 1.00E+11 0.0 0.0 0.0 0.0 0.0 + + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+H = C3H3+H2 1.30E+06 2.0 5500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+O = C2H4+CO 2.00E+07 1.8 1000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+OH = C3H3+H2O 5.30E+06 2.0 2000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+CH3 = C3H3+CH4 1.30E+12 0.0 7700.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 0.0 0.0 0.0 + +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +C3H4-A+C3H4-A = C3H5-A+C3H3 5.0E+14 0.0 64746.7 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H4-A+C3H5-A = C3H3+C3H6 2.000E+11 0.00 7.700E+03 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//C3H4-A+C3H3 = C6H6+H 1.4E+12 0.0 9990.4 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+H = C3H3+H2 1.30E+06 2.0 5500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+C3H3 = C3H4-A+C3H3 6.14E+06 1.74 10450.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+O = HCCO+CH3 0.73E+13 0.0 2250.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+O = C2H4+CO 1.00E+13 0.0 2250.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+OH = C3H3+H2O 1.00E+06 2.0 100.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+CH3 = C3H3+CH4 1.80E+12 0.0 7700.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H4-P+C2H3 = C3H3+C2H4 1.000E+12 0.00 7.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H4-P+C3H5-A = C3H3+C3H6 1.000E+12 0.00 7.700E+03 0.0 0.0 0.0 + + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+H = C3H4-P 1.500E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+H = C3H4-A 2.500E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+H = C3H2+H2 5.00E+13 0.0 1000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+O = CH2O+C2H 2.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+OH = C3H2+H2O 2.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+O2 = CH2CO+HCO 3.00E+10 0.0 2868.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HO2 = OH+CO+C2H3 8.00E+11 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HO2 = C3H4-A+O2 3.00E+11 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HO2 = C3H4-P+O2 2.50E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HCO = C3H4-A+CO 2.50E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HCO = C3H4-P+CO 2.50E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HCCO = C4H4+CO 2.50E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+CH = C4H3-I+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+CH2 = C4H4+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C3H3+C3H3 = C6H5+H 5.000E+12 0.0 0.0 +//C3H3+C3H3 = C6H6 2.000E+12 0.0 0.0 +//C3H3+C4H6 = C6H5CH3+H 6.53E+5 1.28 -4611.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+C2H = C3H3+CH3 1.810E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+H = C3H3 1.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+O = C2H2+CO 6.80E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+OH = HCO+C2H2 6.80E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+O2 = HCCO+H+CO 2.00E+12 0.0 1000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+CH = C4H2+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+CH2 = C4H3-N+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+CH3 = C4H4+H 5.00E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+HCCO = C4H3-N+CO 1.00E+13 0.0 0.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C3H2+C3H3 = C6H5 7.00E+12 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H2+O2 = HCO+HCCO 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3CHCO+OH = C2H5+CO2 1.730E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3CHCO+OH = SC2H4OH+CO 2.000E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3CHCO+H = C2H5+CO 4.400E+12 0.00 1.459E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3CHCO+O = CH3CHO+CO 3.200E+12 0.00 -4.370E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7+HO2 = NC3H7O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7+HO2 = IC3H7O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3O2+NC3H7 = CH3O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3O2+IC3H7 = CH3O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7+O2 = NC3H7O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7+O2 = IC3H7O2 7.540E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH2O+HO2 +NC3H7O2+CH2O = NC3H7O2H+HCO 5.600E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +NC3H7O2+CH3CHO = NC3H7O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH2O+HO2 +IC3H7O2+CH2O = IC3H7O2H+HCO 5.600E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +IC3H7O2+CH3CHO = IC3H7O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+HO2 = NC3H7O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+HO2 = IC3H7O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H4+HO2 +C2H4+NC3H7O2 = C2H3+NC3H7O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H4+HO2 +C2H4+IC3H7O2 = C2H3+IC3H7O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3OH+HO2 +CH3OH+NC3H7O2 = CH2OH+NC3H7O2H 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3OH+HO2 +CH3OH+IC3H7O2 = CH2OH+IC3H7O2H 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +C2H3CHO+NC3H7O2 = C2H3CO+NC3H7O2H 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +C2H3CHO+IC3H7O2 = C2H3CO+IC3H7O2H 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH4+HO2 +CH4+NC3H7O2 = CH3+NC3H7O2H 1.120E+13 0.00 2.464E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH4+HO2 +CH4+IC3H7O2 = CH3+IC3H7O2H 1.120E+13 0.00 2.464E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+CH3O2 = NC3H7O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+CH3O2 = IC3H7O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +H2+NC3H7O2 = H+NC3H7O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +H2+IC3H7O2 = H+IC3H7O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC3H7O2+C2H6 = IC3H7O2H+C2H5 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +NC3H7O2+C2H6 = NC3H7O2H+C2H5 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC3H7O2+C2H5CHO = IC3H7O2H+C2H5CO 2.000E+11 0.00 9.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +NC3H7O2+C2H5CHO = NC3H7O2H+C2H5CO 2.000E+11 0.00 9.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+CH3CO3 = IC3H7O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+CH3CO3 = NC3H7O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+C2H5O2 = IC3H7O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+C2H5O2 = NC3H7O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+IC3H7O2 = O2+IC3H7O+IC3H7O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+NC3H7O2 = O2+NC3H7O+NC3H7O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+NC3H7O2 = IC3H7O+NC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+CH3 = IC3H7O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+C2H5 = IC3H7O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+IC3H7 = IC3H7O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+NC3H7 = IC3H7O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+C3H5-A = IC3H7O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+CH3 = NC3H7O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+C2H5 = NC3H7O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+IC3H7 = NC3H7O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+NC3H7 = NC3H7O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+C3H5-A = NC3H7O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2H = NC3H7O+OH 1.500E+16 0.00 4.250E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2H = IC3H7O+OH 9.450E+15 0.00 4.260E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+CH2O = NC3H7O 1.000E+11 0.00 3.496E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5CHO+H = NC3H7O 4.000E+12 0.00 6.260E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3+CH3CHO = IC3H7O 1.000E+11 0.00 9.256E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+H = IC3H7O 2.000E+12 0.00 7.270E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BALLA, NELSON, AND MCDONALD, +//CHEM. PHYSICS, 99, 323 (1985) +IC3H7O+O2 = CH3COCH3+HO2 9.090E+09 0.00 3.900E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2 = C3H6OOH1-2 6.000E+11 0.00 2.685E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2 = C3H6OOH1-3 1.125E+11 0.00 2.440E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2 = C3H6OOH2-1 1.800E+12 0.00 2.940E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BOZZELLI, J. AND DEAN, A, 1992 +IC3H7O2 = C3H6OOH2-2 1.230E+35 -6.96 4.888E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2 = C3H6O1-2+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3 = C3H6O1-3+OH 7.500E+10 0.00 1.525E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1 = C3H6O1-2+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+HO2 = C3H6OOH1-2 1.000E+11 0.00 1.100E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+HO2 = C3H6OOH2-1 1.000E+11 0.00 1.175E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3 = OH+CH2O+C2H4 3.035E+15 -0.79 2.740E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BOZZELLI AND PITZ, 1995 +C3H6OOH2-1 = C2H3OOH+CH3 6.540E+27 -5.14 3.832E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BOZZELLI AND PITZ, 1995 +C3H6OOH1-2 = C2H4+CH2O+OH 1.310E+33 -7.01 4.812E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H6OOH2-2 = CH3COCH3+OH 9.000E+14 0.00 1.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2+O2 = C3H6OOH1-2O2 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3+O2 = C3H6OOH1-3O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1+O2 = C3H6OOH2-1O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2O2 = C3KET12+OH 6.000E+11 0.00 2.640E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3O2 = C3KET13+OH 7.500E+10 0.00 2.140E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1O2 = CH3COCH2O2H+OH 3.000E+11 0.00 2.385E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1O2 = C3H51-2,3OOH 1.125E+11 0.00 2.440E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2O2 = C3H51-2,3OOH 9.000E+11 0.00 2.940E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BOZZELLI AND PITZ, 1993 +C3H51-2,3OOH = AC3H5OOH+HO2 2.560E+13 -0.49 1.777E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3O2 = C3H52-1,3OOH 6.000E+11 0.00 2.685E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BOZZELLI AND PITZ, 1993 +C3H52-1,3OOH = AC3H5OOH+HO2 1.150E+14 -0.63 1.725E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3KET12 = CH3CHO+HCO+OH 9.450E+15 0.00 4.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3KET13 = CH2O+CH2CHO+OH 1.000E+16 0.00 4.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH2O2H = CH2O+CH3CO+OH 1.000E+16 0.00 4.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H5O+OH = AC3H5OOH 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H5O = C2H3CHO+H 1.000E+14 0.00 2.910E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H3+CH2O = C3H5O 1.5E+11 0.0 10600.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ACETALDEHYDE ANALOG +C3H5O+O2 = C2H3CHO+HO2 1.000E+12 0.00 6.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C2H3OOH = CH2CHO+OH 8.400E+14 0.00 4.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FLOWERS, M. C., +//J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) +C3H6O1-2 = C2H4+CH2O 6.000E+14 0.00 6.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+OH = CH2O+C2H3+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+H = CH2O+C2H3+H2 2.630E+07 2.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+O = CH2O+C2H3+OH 8.430E+13 0.00 5.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+HO2 = CH2O+C2H3+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+CH3O2 = CH2O+C2H3+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+CH3 = CH2O+C2H3+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +C3H6O1-3 = C2H4+CH2O 6.000E+14 0.00 6.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+OH = CH2O+C2H3+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+O = CH2O+C2H3+OH 8.430E+13 0.00 5.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+H = CH2O+C2H3+H2 2.630E+07 2.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+CH3O2 = CH2O+C2H3+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+HO2 = CH2O+C2H3+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+CH3 = CH2O+C2H3+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2 = C3H6+HO2 1.015E+43 -9.41 4.149E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2 = C3H6+HO2 5.044E+38 -8.11 4.049E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9+H = C4H10 3.610E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9+H = C4H10 3.610E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+O2 = PC4H9+HO2 6.000E+13 0.00 5.234E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+O2 = SC4H9+HO2 4.000E+13 0.00 4.980E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C4H10+C3H5-A = PC4H9+C3H6 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C4H10+C3H5-A = SC4H9+C3H6 3.160E+11 0.00 1.640E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C4H10+C2H5 = PC4H9+C2H6 1.580E+11 0.00 1.230E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND EDELSON, D., +//INT. J. CHEM. KINET. 7, 479 (1975) +C4H10+C2H5 = SC4H9+C2H6 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//SUNDARAM, K. M. AND FROMENT, G. F., I. +//AND E. C. FUNDAMENTALS 17, 174 (1978) +C4H10+C2H3 = PC4H9+C2H4 1.000E+12 0.00 1.800E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//SUNDARAM, K. M. AND FROMENT, G. F., I. +//AND E. C. FUNDAMENTALS 17, 174 (1978) +C4H10+C2H3 = SC4H9+C2H4 8.000E+11 0.00 1.680E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+CH3 = PC4H9+CH4 9.040E-01 3.65 7.154E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+CH3 = SC4H9+CH4 3.020E+00 3.46 5.481E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+H = PC4H9+H2 1.880E+05 2.75 6.280E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+H = SC4H9+H2 2.600E+06 2.40 4.471E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+OH = PC4H9+H2O 1.054E+10 0.97 1.586E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+OH = SC4H9+H2O 9.340E+07 1.61 -3.500E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//MICHAEL, KEIL AND KLEM, +//INT. J. CHEM. KIN. 15, 705 (1983) +C4H10+O = PC4H9+OH 1.130E+14 0.00 7.850E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//MICHAEL, KEIL AND KLEM, +//INT. J. CHEM. KIN. 15, 705 (1983) +C4H10+O = SC4H9+OH 5.620E+13 0.00 5.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +C4H10+HO2 = PC4H9+H2O2 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +C4H10+HO2 = SC4H9+H2O2 1.176E+05 2.50 1.486E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FRED DRYER ESTIMATE +C4H10+CH3O = PC4H9+CH3OH 3.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FRED DRYER ESTIMATE +C4H10+CH3O = SC4H9+CH3OH 6.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3O +C4H10+C2H5O = PC4H9+C2H5OH 3.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3O +C4H10+C2H5O = SC4H9+C2H5OH 6.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +C4H10+PC4H9 = SC4H9+C4H10 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +C4H10+CH3CO3 = PC4H9+CH3CO3H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +C4H10+CH3CO3 = SC4H9+CH3CO3H 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH RH + RO2 --> R + RO2H +C4H10+O2CHO = PC4H9+HO2CHO 1.680E+13 0.00 2.044E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH RH + RO2 --> R + RO2H +C4H10+O2CHO = SC4H9+HO2CHO 1.120E+13 0.00 1.769E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +CH3O2+C4H10 = CH3O2H+PC4H9 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +CH3O2+C4H10 = CH3O2H+SC4H9 1.176E+05 2.50 1.486E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +C2H5O2+C4H10 = C2H5O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +C2H5O2+C4H10 = C2H5O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +NC3H7O2+C4H10 = NC3H7O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +NC3H7O2+C4H10 = NC3H7O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC3H7O2+C4H10 = IC3H7O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC3H7O2+C4H10 = IC3H7O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +PC4H9O2+C3H8 = PC4H9O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., REACTION KINETICS, +//VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +PC4H9O2+C3H8 = PC4H9O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +PC4H9O2+C4H10 = PC4H9O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +PC4H9O2+C4H10 = PC4H9O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +SC4H9O2+C3H8 = SC4H9O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., REACTION KINETICS, +//VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +SC4H9O2+C3H8 = SC4H9O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +SC4H9O2+C4H10 = SC4H9O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +SC4H9O2+C4H10 = SC4H9O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+C2H4 = PC4H9 1.320E+04 2.48 6.130E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+CH3 = SC4H9 1.760E+04 2.48 6.130E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-1+H = PC4H9 2.500E+11 0.51 2.620E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-2+H = SC4H9 2.500E+11 0.51 2.620E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-1+H = SC4H9 4.240E+11 0.51 1.230E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +PC4H9+O2 = C4H8-1+HO2 2.000E-18 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +SC4H9+O2 = C4H8-1+HO2 2.000E-18 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +SC4H9+O2 = C4H8-2+HO2 2.000E-18 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +C2H3+C2H5 = C4H8-1 9.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +H+C4H71-3 = C4H8-1 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+O2 = C4H71-3+HO2 2.000E+13 0.00 3.719E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+H = C4H71-1+H2 7.810E+05 2.50 1.229E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+H = C4H71-2+H2 3.900E+05 2.50 5.821E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+H = C4H71-3+H2 3.376E+05 2.36 2.070E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+H = C4H71-4+H2 6.651E+05 2.54 6.756E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+OH = C4H71-1+H2O 2.140E+06 2.00 2.778E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+OH = C4H71-2+H2O 2.220E+06 2.00 1.451E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+OH = C4H71-3+H2O 2.764E+04 2.64 -1.919E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+OH = C4H71-4+H2O 5.270E+09 0.97 1.586E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3 = C4H71-3+CH4 3.690E+00 3.31 4.002E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3 = C4H71-4+CH4 4.520E-01 3.65 7.154E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+HO2 = C4H71-3+H2O2 4.820E+03 2.55 1.053E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+HO2 = C4H71-4+H2O2 2.380E+03 2.55 1.649E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3O2 = C4H71-3+CH3O2H 4.820E+03 2.55 1.053E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3O2 = C4H71-4+CH3O2H 2.380E+03 2.55 1.649E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3O = C4H71-3+CH3OH 4.000E+01 2.90 8.609E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3O = C4H71-4+CH3OH 2.170E+11 0.00 6.458E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//DECHAUX, J.C., OXID. COMM. 2, 95 (1981) +C4H8-1+CH3CO3 = C4H71-3+CH3CO3H 1.000E+11 0.00 8.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C4H8-1+C3H5-A = C4H71-3+C3H6 7.900E+10 0.00 1.240E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND EDELSON, D., +//INT. J. CHEM. KINET. 7, 479 (1975) +C4H71-3+C4H71-3 = C4H8-1+C4H6 1.6E+12 0.0 0.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+C2H5O2 = C4H71-3+C2H5O2H 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+NC3H7O2 = C4H71-3+NC3H7O2H 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+IC3H7O2 = C4H71-3+IC3H7O2H 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+PC4H9O2 = C4H71-3+PC4H9O2H 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+SC4H9O2 = C4H71-3+SC4H9O2H 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+CH3O2 = C4H8O1-2+CH3O 1.000E+12 0.00 1.434E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA AND SHAW, 1980, PARALLEL +H+C4H71-3 = C4H8-2 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+O2 = C4H71-3+HO2 4.000E+13 0.00 3.939E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+H = C4H71-3+H2 3.460E+05 2.50 2.492E+03 0.0 0.0 0.0 +//REV/ 6.428E+06 1.99 1.966E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+OH = C4H71-3+H2O 6.240E+06 2.00 -2.980E+02 0.0 0.0 0.0 +//REV/ 5.019E+08 1.49 3.202E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+CH3 = C4H71-3+CH4 4.420E+00 3.50 5.675E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+HO2 = C4H71-3+H2O2 1.928E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+CH3O2 = C4H71-3+CH3O2H 1.928E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+CH3O = C4H71-3+CH3OH 1.800E+01 2.95 1.199E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TWICE RATE OF C3H6+HO2 +C4H8-2+C2H5O2 = C4H71-3+C2H5O2H 3.200E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TWICE RATE OF C3H6+HO2 +C4H8-2+NC3H7O2 = C4H71-3+NC3H7O2H 3.200E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TWICE RATE OF C3H6+HO2 +C4H8-2+IC3H7O2 = C4H71-3+IC3H7O2H 3.200E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TWICE RATE OF C3H6+HO2 +C4H8-2+PC4H9O2 = C4H71-3+PC4H9O2H 3.200E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TWICE RATE OF C3H6+HO2 +C4H8-2+SC4H9O2 = C4H71-3+SC4H9O2H 3.200E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C4H8-1+HO2 = C4H8O1-2+OH 1.000E+12 0.00 1.434E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +C4H8-2+HO2 = C4H8O2-3+OH 5.620E+11 0.00 1.231E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +C4H8-2+CH3O2 = C4H8O2-3+CH3O 5.620E+11 0.00 1.231E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TULLY, PRIVATE COMMUNICATION, 1986. +C4H8-1+OH = C4H8OH-1 4.750E+12 0.00 -7.820E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TULLY, PRIVATE COMMUNICATION, 1986. +C4H8-2+OH = C4H8OH-2 4.750E+12 0.00 -7.820E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OH-1+O2 = C4H8OH-1O2 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OH-2+O2 = C4H8OH-2O2 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO PROPENE +C4H8OH-1O2 = C2H5CHO+CH2O+OH 1.000E+16 0.00 2.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO PROPENE +C4H8OH-2O2 = OH+CH3CHO+CH3CHO 1.000E+16 0.00 2.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H2+C2H5 = C4H71-1 2.000E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H4-A+CH3 = C4H71-2 2.000E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H4+C2H3 = C4H71-4 2.000E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H4-P+CH3 = C4H72-2 1.0E+11 0.0 7800.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C4H6+H = C4H71-3 4.0E+13 0.0 1300.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H71-3+C2H5 = C4H8-1+C2H4 2.590E+12 0.00 -1.310E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H71-3+CH3O = C4H8-1+CH2O 2.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H71-3+O = C2H3CHO+CH3 6.030E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H71-3+HO2 = C4H7O+OH 9.640E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H71-3+CH3O2 = C4H7O+CH3O 9.640E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//EDELSON AND ALLARA, 1980 +C3H5-A+C4H71-3 = C3H6+C4H6 6.310E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BALDWIN, BENNETT, AND WALKER, +//JCS FARADAY I, 76, 2396 (1980) +C4H71-3+O2 = C4H6+HO2 1.000E+09 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +H+C4H71-3 = C4H6+H2 3.160E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//EDELSON AND ALLARA, 1980 +C2H5+C4H71-3 = C4H6+C2H6 3.980E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//EDELSON AND ALLARA, 1980 +C2H3+C4H71-3 = C2H4+C4H6 3.980E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3O2+CH3 +C4H71-3+C2H5O2 = C4H7O+C2H5O 3.800E+12 0.00 -1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3O2+CH3 +IC3H7O2+C4H71-3 = IC3H7O+C4H7O 3.800E+12 0.00 -1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3O2+CH3 +NC3H7O2+C4H71-3 = NC3H7O+C4H7O 3.800E+12 0.00 -1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION +C4H7O = CH3CHO+C2H3 7.940E+14 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION +C4H7O = C2H3CHO+CH3 7.940E+14 0.00 1.900E+04 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6 = C4H5-I+H 5.70E+36 -6.27 112353. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6 = C4H5-N+H 5.30E+44 -8.62 123608. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6 = C4H4+H2 2.50E+15 0.0 94700.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+H = C4H5-N+H2 1.33E+06 2.53 12240.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+H = C4H5-I+H2 6.65E+05 2.53 9240.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+H = C3H4-P+CH3 2.00E+12 0.0 7000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+H = C3H4-A+CH3 2.00E+12 0.0 7000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+O = C4H5-N+OH 0.75E+07 1.900 3740.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+O = C4H5-I+OH 0.75E+07 1.900 3740.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+O = CH3CHCHCO+H 1.5E+08 1.45 -860.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+O = CH2CHCHCHO+H 4.5E+08 1.45 -860.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+OH = C4H5-N+H2O 6.20E+06 2.0 3430.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+OH = C4H5-I+H2O 3.10E+06 2.0 430.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+HO2 = C4H6O25+OH 1.20E+12 0.0 14000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+HO2 = C2H3CHOCH2+OH 4.80E+12 0.0 14000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+CH3 = C4H5-N+CH4 2.00E+14 0.0 22800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+CH3 = C4H5-I+CH4 1.00E+14 0.0 19800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C2H3 = C4H5-N+C2H4 5.00E+13 0.0 22800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C2H3 = C4H5-I+C2H4 2.50E+13 0.0 19800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C3H3 = C4H5-N+C3H4-A 1.00E+13 0.0 22500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C3H3 = C4H5-I+C3H4-A 0.50E+13 0.0 19500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C3H5-A = C4H5-N+C3H6 1.00E+13 0.0 22500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C3H5-A = C4H5-I+C3H6 0.50E+13 0.0 19500.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C4H6+C2H3 = C6H6+H2+H 5.62E+11 0.0 3240. + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N = C4H5-I 1.5E+67 -16.89 59100. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+H = C4H5-I+H 3.1E+26 -3.35 17423. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+H = C4H4+H2 1.5E+13 0.00 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+OH = C4H4+H2O 2.0E+12 0.00 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+HCO = C4H6+CO 5.00E+12 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+H2O2 = C4H6+HO2 1.21E+10 0.0 -596. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+HO2 = C4H6+O2 6.00E+11 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+O2 = CH2CHCHCHO+O 3.00E+11 0.29 11. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+O2 = HCO+C2H3CHO 9.20E+16 -1.39 1010. 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C4H5-N+C2H2 = C6H6+H 1.60E+16 -1.33 5400. +//C4H5-N+C2H3 = C6H6+H2 1.84E-13 7.07 -3611. +//C4H5-N+C4H4 = C6H5C2H3+H 3.160E+11 0.0 600. + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+H = C4H4+H2 3.0E+13 0.00 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+H = C3H3+CH3 2.00E+13 0.0 2000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+OH = C4H4+H2O 4.0E+12 0.00 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+HCO = C4H6+CO 5.00E+12 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+HO2 = C4H6+O2 6.000E+11 0.00 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+H2O2 = C4H6+HO2 1.21E+10 0.000 -596. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+O2 = CH2CO+CH2CHO 2.16E+10 0.00 2500. 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C4H5-I+C4H4 = C6H5C2H3+H 5.000E+14 0.0 25000. + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-2 = C4H5-I 1.5E+67 -16.89 59100. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-2+H = C4H5-I+H 3.1E+26 -3.35 17423. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-2+HO2 = OH+C2H2+CH3CO 8.00E+11 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-2+O2 = CH3CO+CH2CO 2.16E+10 0.00 2500. 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C4H5-2+C2H2 = C6H6+H 5.00E+14 0.00 25000.0//ESTIMATED +//C4H5-2+C2H4 = C5H6+CH3 5.00E+14 0.000 25000.0//ESTIMATED +//C4H5-2+C4H4 = C6H5C2H3+H 5.00E+14 0.0 25000. //ESTIMATED + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612 = C4H5-I+H 4.20E+15 0.0 92600.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+H = C4H6+H 2.00E+13 0.0 4000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+H = C4H5-I+H2 1.70E+05 2.5 2490.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+H = C3H4-A+CH3 2.00E+13 0.0 2000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+H = C3H4-P+CH3 2.00E+13 0.0 2000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+CH3 = C4H5-I+CH4 7.00E+13 0.0 18500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+O = CH2CO+C2H4 1.20E+08 1.65 327.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+O = C4H5-I+OH 1.80E+11 0.70 5880.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+OH = C4H5-I+H2O 3.10E+06 2.00 -298.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612 = C4H6 3.00E+13 0.0 65000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2 = C4H6 3.00E+13 0.00 65000.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2 = C4H612 3.00E+13 0.00 67000.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2+H = C4H612+H 2.00E+13 0.0 4000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2+H = C4H5-2+H2 3.40E+05 2.5 2490.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2+H = CH3+C3H4-P 2.60E+5 2.500 1000.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2 = H+C4H5-2 5.00E+15 0.00 87300.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2+CH3 = C4H5-2+CH4 1.40E+14 0.0 18500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C2H3CHOCH2 = C4H6O23 2.00E+14 0.0 50600.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6O23 = CH3CHCHCHO 1.95E+13 0.0 49400.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6O23 = C2H4+CH2CO 5.75E+15 0.0 69300.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6O23 = C2H2+C2H4O1-2 1.00E+16 0.0 75800.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6O25 = C4H4O+H2 5.30E+12 0.0 48500.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4O = CO+C3H4-P 1.78E+15 0.0 77500.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4O = C2H2+CH2CO 5.01E+14 0.0 77500.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO = C3H6+CO 3.90E+14 0.0 69000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+H = CH2CHCHCHO+H2 1.70E+5 2.5 2490.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+H = CH3CHCHCO+H2 1.00E+5 2.5 2490.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+H = CH3+C2H3CHO 4.00E+21 -2.390 11180.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+H = C3H6+HCO 4.00E+21 -2.390 11180.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+CH3 = CH2CHCHCHO+CH4 2.10E+00 3.50 5675.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+CH3 = CH3CHCHCO+CH4 1.10E+00 3.50 5675.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+C2H3 = CH2CHCHCHO+C2H4 2.210E+00 3.50 4682.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+C2H3 = CH3CHCHCO+C2H4 1.110E+00 3.50 4682.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCO = C3H5-S+CO 1.00E14 0.0 30000.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCO+H = CH3CHCHCHO 1.00E+14 0.0 00.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH2CHCHCHO = C3H5-A+CO 1.00E14 0.0 25000.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH2CHCHCHO+H = CH3CHCHCHO 1.00E+14 0.0 00.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H2+H = C6H3 1.10E+30 -4.92 10800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H3+H = C4H2+C2H2 2.80E+23 -2.55 10780.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H3+H = L-C6H4 3.40E+43 -9.01 12120.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H3+H = C6H2+H2 3.00E+13 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H3+OH = C6H2+H2O 4.00E+12 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H3+O2 => CO+C3H2+HCCO 5.00E+11 0.00 0.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//L-C6H4+H = C6H5 1.70E+78 -19.72 31400. + +//LASKIN ET AL. IJCK 32 589-614 2000 +L-C6H4+H = C-C6H4+H 1.40E+54 -11.70 34500. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +L-C6H4+H = C6H3+H2 1.33E+06 2.53 9240.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +L-C6H4+OH = C6H3+H2O 3.10E+06 2.0 430.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C-C6H4+H = C6H5 2.40E+60 -13.66 29500. + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+H = C4H5-N 1.30E+51 -11.92 16500. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+H = C4H5-I 4.90E+51 -11.92 17700. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+H = C4H3-N+H2 6.65E+05 2.53 12240.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+H = C4H3-I+H2 3.33E+05 2.53 9240.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+OH = C4H3-N+H2O 3.10E+07 2.0 3430.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+OH = C4H3-I+H2O 1.55E+07 2.0 430.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+O = C3H3+HCO 6.0E+08 1.45 -860.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+C2H = L-C6H4+H 1.20E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N = C4H3-I 4.10E+43 -9.49 53000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+H = C4H3-I+H 2.50E+20 -1.67 10800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+H = C2H2+H2CC 6.30E+25 -3.34 10014.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+H = C4H4 2.00E+47 -10.26 13070.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+H = C4H2+H2 3.00E+13 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+OH = C4H2+H2O 2.00E+12 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+C2H2 = L-C6H4+H 2.50E+14 -0.56 10600. 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C4H3-N+C2H2 = C6H5 9.60E+70 -17.77 31300. + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+C2H2 = C-C6H4+H 6.90E+46 -10.01 30100. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-I+H = C2H2+H2CC 2.80E+23 -2.55 10780.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-I+H = C4H4 3.40E+43 -9.01 12120.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-I+H = C4H2+H2 6.00E+13 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-I+OH = C4H2+H2O 4.00E+12 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-I+O2 = HCCO+CH2CO 7.86E+16 -1.80 0.0 0.0 0.0 0.0 + +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +C4H3-I+CH2 = C3H4-A+C2H 2.0E+13 0.0 0.0 0.0 0.0 0.0 + +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//C4H3-I+CH3 = C5H6 1.0E+12 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+H = C4H3-N 1.10E+42 -8.72 15300.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+H = C4H3-I 1.10E+30 -4.92 10800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+O = C3H2+CO 2.70E+13 0.0 1720.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+OH = H2C4O+H 6.60E+12 0.0 -410.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+C2H = C6H2+H 9.60E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+C2H = C6H3 4.50E+37 -7.68 7100.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2C4O+H = C2H2+HCCO 5.00E+13 0.0 3000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2C4O+OH = CH2CO+HCCO 1.00E+07 2.0 2000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2CC+H = C2H2+H 1.000E+14 0.00 0.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2CC+OH = CH2CO+H 2.000E+13 0.00 0.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2CC+O2 = HCO+HCO 1.000E+13 0.00 0.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2CC+C2H4 = C4H6 1.00E+12 0.0 0.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+OH = CH2O+C3H5-A+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+H = CH2O+C3H5-A+H2 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+O = CH2O+C3H5-A+OH 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+HO2 = CH2O+C3H5-A+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+CH3O2 = CH2O+C3H5-A+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+CH3 = CH2O+C3H5-A+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+OH = CH2O+C3H5-A+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+H = CH2O+C3H5-A+H2 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+O = CH2O+C3H5-A+OH 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+HO2 = CH2O+C3H5-A+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+CH3O2 = CH2O+C3H5-A+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+CH3 = CH2O+C3H5-A+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+OH = CH2O+C3H5-A+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+H = CH2O+C3H5-A+H2 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+O = CH2O+C3H5-A+OH 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+HO2 = CH2O+C3H5-A+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+CH3O2 = CH2O+C3H5-A+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+CH3 = CH2O+C3H5-A+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+OH = CH2O+C3H5-A+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+H = CH2O+C3H5-A+H2 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+O = CH2O+C3H5-A+OH 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+HO2 = CH2O+C3H5-A+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+CH3O2 = CH2O+C3H5-A+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+CH3 = CH2O+C3H5-A+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9+O2 = PC4H9O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9+O2 = SC4H9O2 7.540E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH2O+HO2 +SC4H9O2+CH2O = SC4H9O2H+HCO 5.600E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +SC4H9O2+CH3CHO = SC4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+HO2 = SC4H9O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+PC4H9 = IC3H7O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+SC4H9 = IC3H7O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+PC4H9 = NC3H7O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+SC4H9 = NC3H7O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+SC4H9O2 = O2+SC4H9O+SC4H9O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+NC3H7O2 = SC4H9O+NC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+IC3H7O2 = SC4H9O+IC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+C2H5O2 = SC4H9O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+CH3O2 = SC4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+CH3CO3 = SC4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +PC4H9O2+HO2 = PC4H9O+OH+O2 1.400E-14 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +SC4H9O2+HO2 = SC4H9O+OH+O2 1.400E-14 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +H2+PC4H9O2 = H+PC4H9O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +H2+SC4H9O2 = H+SC4H9O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C2H6+PC4H9O2 = C2H5+PC4H9O2H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C2H6+SC4H9O2 = C2H5+SC4H9O2H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +PC4H9O2+C2H5CHO = PC4H9O2H+C2H5CO 2.000E+11 0.00 9.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +SC4H9O2+C2H5CHO = SC4H9O2H+C2H5CO 2.000E+11 0.00 9.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+CH3 = SC4H9O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+C2H5 = SC4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+IC3H7 = SC4H9O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+NC3H7 = SC4H9O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+PC4H9 = SC4H9O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+SC4H9 = SC4H9O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+C3H5-A = SC4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH2O+HO2 +PC4H9O2+CH2O = PC4H9O2H+HCO 5.600E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +PC4H9O2+CH3CHO = PC4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +// TSANG, JPC REF. DATA, 16:471 (1987) +PC4H9O2+HO2 = PC4H9O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+PC4H9O2 = C3H5-A+PC4H9O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+SC4H9O2 = C3H5-A+SC4H9O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H4+HO2 +C2H4+PC4H9O2 = C2H3+PC4H9O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H4+HO2 +C2H4+SC4H9O2 = C2H3+SC4H9O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3OH+HO2 +CH3OH+PC4H9O2 = CH2OH+PC4H9O2H 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3OH+HO2 +CH3OH+SC4H9O2 = CH2OH+SC4H9O2H 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +C2H3CHO+PC4H9O2 = C2H3CO+PC4H9O2H 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +C2H3CHO+SC4H9O2 = C2H3CO+SC4H9O2H 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH4+HO2 +CH4+PC4H9O2 = CH3+PC4H9O2H 1.120E+13 0.00 2.464E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH4+HO2 +CH4+SC4H9O2 = CH3+SC4H9O2H 1.120E+13 0.00 2.464E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H71-3+PC4H9O2 = C4H7O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H71-3+SC4H9O2 = C4H7O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO H2O2+CH3O2=HO2+CH3O2H +H2O2+PC4H9O2 = HO2+PC4H9O2H 2.400E+12 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO H2O2+CH3O2=HO2+CH3O2H +H2O2+SC4H9O2 = HO2+SC4H9O2H 2.400E+12 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+PC4H9O2 = O2+PC4H9O+PC4H9O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+SC4H9O2 = PC4H9O+SC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+NC3H7O2 = PC4H9O+NC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+IC3H7O2 = PC4H9O+IC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+C2H5O2 = PC4H9O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+CH3O2 = PC4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+CH3CO3 = PC4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+CH3 = PC4H9O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+C2H5 = PC4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+IC3H7 = PC4H9O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+NC3H7 = PC4H9O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+PC4H9 = PC4H9O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+SC4H9 = PC4H9O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+C3H5-A = PC4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9+HO2 = PC4H9O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9+HO2 = SC4H9O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2+PC4H9 = CH3O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2+SC4H9 = CH3O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2H = PC4H9O+OH 1.500E+16 0.00 4.250E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2H = SC4H9O+OH 9.450E+15 0.00 4.160E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7+CH2O = PC4H9O 5.000E+10 0.00 3.457E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3+C2H5CHO = SC4H9O 5.000E+10 0.00 9.043E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+CH3CHO = SC4H9O 3.330E+10 0.00 6.397E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2 = C4H8OOH1-2 2.000E+11 0.00 2.685E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2 = C4H8OOH1-3 2.500E+10 0.00 2.085E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2 = C4H8OOH1-4 4.688E+09 0.00 2.235E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2 = C4H8OOH2-1 3.000E+11 0.00 2.940E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2 = C4H8OOH2-3 2.000E+11 0.00 2.685E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2 = C4H8OOH2-4 3.750E+10 0.00 2.440E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2 = C4H8-1+HO2 5.044E+38 -8.11 4.049E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2 = C4H8-1+HO2 5.075E+42 -9.41 4.149E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2 = C4H8-2+HO2 5.044E+38 -8.11 4.049E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-1+HO2 = C4H8OOH1-2 1.000E+11 0.00 1.100E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-1+HO2 = C4H8OOH2-1 1.000E+11 0.00 1.175E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-2+HO2 = C4H8OOH2-3 1.000E+11 0.00 1.175E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-2 = C4H8O1-2+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-3 = C4H8O1-3+OH 7.500E+10 0.00 1.525E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-4 = C4H8O1-4+OH 9.375E+09 0.00 6.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-1 = C4H8O1-2+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-3 = C4H8O2-3+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-4 = C4H8O1-3+OH 7.500E+10 0.00 1.525E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-1 = NC3H7CHO+OH 9.000E+14 0.00 1.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-2 = C2H5COCH3+OH 9.000E+14 0.00 1.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-3 = OH+CH2O+C3H6 6.635E+13 -0.16 2.990E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-4 = OH+CH3CHO+C2H4 1.945E+18 -1.63 2.679E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-2+O2 = C4H8OOH1-2O2 7.540E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-3+O2 = C4H8OOH1-3O2 7.540E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-4+O2 = C4H8OOH1-4O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-1+O2 = C4H8OOH2-1O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-3+O2 = C4H8OOH2-3O2 7.540E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-4+O2 = C4H8OOH2-4O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-2O2 = NC4KET12+OH 2.000E+11 0.00 2.640E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-3O2 = NC4KET13+OH 2.500E+10 0.00 2.140E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-4O2 = NC4KET14+OH 3.125E+09 0.00 1.935E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-1O2 = NC4KET21+OH 1.000E+11 0.00 2.385E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-3O2 = NC4KET23+OH 1.000E+11 0.00 2.385E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-4O2 = NC4KET24+OH 1.250E+10 0.00 1.785E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET12 = C2H5CHO+HCO+OH 1.050E+16 0.00 4.160E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET13 = CH3CHO+CH2CHO+OH 1.050E+16 0.00 4.160E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET14 = CH2CH2CHO+CH2O+OH 1.500E+16 0.00 4.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET21 = CH2O+C2H5CO+OH 1.500E+16 0.00 4.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET23 = CH3CHO+CH3CO+OH 1.050E+16 0.00 4.160E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET24 = CH2O+CH3COCH2+OH 1.500E+16 0.00 4.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+OH = CH2CH2COCH3+H2O 7.550E+09 0.97 1.586E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+OH = CH3CHCOCH3+H2O 8.450E+11 0.00 -2.280E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+OH = C2H5COCH2+H2O 5.100E+11 0.00 1.192E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+HO2 = CH2CH2COCH3+H2O2 2.380E+04 2.55 1.649E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+HO2 = CH3CHCOCH3+H2O2 2.000E+11 0.00 8.698E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+HO2 = C2H5COCH2+H2O2 2.380E+04 2.55 1.469E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O = CH2CH2COCH3+OH 2.250E+13 0.00 7.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O = CH3CHCOCH3+OH 3.070E+13 0.00 3.400E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O = C2H5COCH2+OH 5.000E+12 0.00 5.962E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+H = CH2CH2COCH3+H2 9.160E+06 2.00 7.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+H = CH3CHCOCH3+H2 4.460E+06 2.00 3.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+H = C2H5COCH2+H2 9.300E+12 0.00 6.357E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O2 = CH2CH2COCH3+HO2 2.050E+13 0.00 5.131E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O2 = CH3CHCOCH3+HO2 1.550E+13 0.00 4.197E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O2 = C2H5COCH2+HO2 2.050E+13 0.00 4.915E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3 = CH2CH2COCH3+CH4 3.190E+01 3.17 7.172E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3 = CH3CHCOCH3+CH4 1.740E+00 3.46 3.680E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3 = C2H5COCH2+CH4 1.620E+11 0.00 9.630E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O = CH2CH2COCH3+CH3OH 2.170E+11 0.00 6.460E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O = CH3CHCOCH3+CH3OH 1.450E+11 0.00 2.771E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O = C2H5COCH2+CH3OH 2.170E+11 0.00 4.660E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O2 = CH2CH2COCH3+CH3O2H 3.010E+12 0.00 1.938E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O2 = CH3CHCOCH3+CH3O2H 2.000E+12 0.00 1.525E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O2 = C2H5COCH2+CH3O2H 3.010E+12 0.00 1.758E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H3 = CH2CH2COCH3+C2H4 5.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H3 = CH3CHCOCH3+C2H4 3.000E+11 0.00 3.400E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H3 = C2H5COCH2+C2H4 6.150E+10 0.00 4.278E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H5 = CH2CH2COCH3+C2H6 5.000E+10 0.00 1.340E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H5 = CH3CHCOCH3+C2H6 3.000E+10 0.00 8.600E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H5 = C2H5COCH2+C2H6 5.000E+10 0.00 1.160E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3CHCOCH3+O2 = CH3CHOOCOCH3 1.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3CHOOCOCH3 = CH2CHOOHCOCH3 8.900E+12 0.00 2.970E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H3COCH3+HO2 = CH2CHOOHCOCH3 7.000E+10 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CH2CHO = C2H4+HCO 3.127E+13 -0.52 2.459E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CH2COCH3 = C2H4+CH3CO 1.000E+14 0.00 1.800E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH2 = CH2CO+C2H5 1.000E+14 0.00 3.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H6CHO + X --> PRODUCTS +C2H3COCH3+H = CH3CHCOCH3 5.000E+12 0.00 1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H6CHO + X --> PRODUCTS +CH3CHCO+CH3 = CH3CHCOCH3 1.230E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+O2 = NC3H7CO+HO2 1.200E+05 2.50 3.756E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+OH = NC3H7CO+H2O 2.000E+06 1.80 -1.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+H = NC3H7CO+H2 4.140E+09 1.12 2.320E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+O = NC3H7CO+OH 5.940E+12 0.00 1.868E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +NC3H7CHO+HO2 = NC3H7CO+H2O2 4.090E+04 2.50 1.020E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+CH3 = NC3H7CO+CH4 2.890E-03 4.62 3.210E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+CH3O = NC3H7CO+CH3OH 1.000E+12 0.00 3.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +NC3H7CHO+CH3O2 = NC3H7CO+CH3O2H 4.090E+04 2.50 1.020E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+OH = C3H6CHO-1+H2O 5.280E+09 0.97 1.586E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+OH = C3H6CHO-2+H2O 4.680E+07 1.61 -3.500E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+OH = C3H6CHO-3+H2O 5.520E+02 3.12 -1.176E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+HO2 = C3H6CHO-1+H2O2 2.379E+04 2.55 1.649E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+HO2 = C3H6CHO-2+H2O2 9.640E+03 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+HO2 = C3H6CHO-3+H2O2 3.440E+12 0.05 1.788E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+CH3O2 = C3H6CHO-1+CH3O2H 2.379E+04 2.55 1.649E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+CH3O2 = C3H6CHO-2+CH3O2H 9.640E+03 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+CH3O2 = C3H6CHO-3+CH3O2H 3.440E+12 0.05 1.788E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7CO = NC3H7+CO 1.000E+11 0.00 9.600E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6CHO-1 = C2H4+CH2CHO 7.400E+11 0.00 2.197E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHCO+H = C3H6CHO-3 5.000E+12 0.00 1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3CHO+CH3 = C3H6CHO-3 1.230E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +SC3H5CHO+H = C3H6CHO-2 5.000E+12 0.00 2.900E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H6+HCO = C3H6CHO-2 1.000E+11 0.00 6.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHCO+OH = NC3H7+CO2 3.730E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHCO+H = NC3H7+CO 4.400E+12 0.00 1.459E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHCO+O = C3H6+CO2 3.200E+12 0.00 -4.370E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +SC3H5CHO+OH = SC3H5CO+H2O 2.690E+10 0.76 -3.400E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +SC3H5CO = C3H5-S+CO 8.600E+15 0.00 2.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX +SC3H5CHO+HO2 = SC3H5CO+H2O2 1.000E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX +SC3H5CHO+CH3 = SC3H5CO+CH4 3.980E+12 0.00 8.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX +SC3H5CHO+O = SC3H5CO+OH 7.180E+12 0.00 1.389E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX +SC3H5CHO+O2 = SC3H5CO+HO2 4.000E+13 0.00 3.760E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX +SC3H5CHO+H = SC3H5CO+H2 2.600E+12 0.00 2.600E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+OH = CH3CHO+CH3CO 1.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+OH = CH2CO+C2H3+H2O 5.100E+11 0.00 1.192E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+HO2 = CH2CHO+CH3CO+OH 6.030E+09 0.00 7.949E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+HO2 = CH2CO+C2H3+H2O2 8.500E+12 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+CH3O2 = CH2CHO+CH3CO+CH3O 3.970E+11 0.00 1.705E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+CH3O2 = CH2CO+C2H3+CH3O2H 3.010E+12 0.00 1.758E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHLSCHLAEGER ET AL. +//J. PHYS. CHEM. A 2004, 108:4247-4253 +IC4H10 = TC4H9+H 2.510E+98 -23.81 1.453E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHLSCHLAEGER ET AL. +//J. PHYS. CHEM. A 2004, 108:4247-4253 +IC4H10 = IC4H9+H 9.850E+95 -23.11 1.476E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG 90 +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE +//J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) +IC4H10+H = TC4H9+H2 1.810E+06 2.54 6.756E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG 90 +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE +//J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) +IC4H10+H = IC4H9+H2 6.020E+05 2.40 2.583E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG 90 +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE +//J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) +IC4H10+CH3 = TC4H9+CH4 1.360E+00 3.65 7.154E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG 90 +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE +//J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) +IC4H10+CH3 = IC4H9+CH4 9.040E-01 3.46 4.598E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TULLY, F.P., GOLDSMITH, J.E.M., AND DROEGE, A.T., +//J. PHYS. CHEM., 90, 5932 (1986) +IC4H10+OH = TC4H9+H2O 5.730E+10 0.51 6.300E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TULLY, F.P., GOLDSMITH, J.E.M., AND DROEGE, A.T., +//J. PHYS. CHEM., 90, 5932 (1986) +IC4H10+OH = IC4H9+H2O 2.290E+08 1.53 7.760E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA AND SHAW ANALOG. +IC4H10+C2H5 = IC4H9+C2H6 1.510E+12 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM ISOBUTYL RATE +IC4H10+C2H5 = TC4H9+C2H6 1.000E+11 0.00 7.900E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +IC4H10+HO2 = IC4H9+H2O2 1.215E+05 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +IC4H10+HO2 = TC4H9+H2O2 1.500E+04 2.50 1.226E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO TSANG 90 AND COHEN DATA +//ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +IC4H10+O = TC4H9+OH 1.968E+05 2.40 1.150E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO TSANG 90 AND COHEN DATA +//ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +IC4H10+O = IC4H9+OH 4.046E+07 2.03 5.136E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+CH3O +IC4H10+CH3O = IC4H9+CH3OH 4.800E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H10+CH3O = TC4H9+CH3OH 1.900E+10 0.00 2.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H10+O2 = IC4H9+HO2 1.800E+14 0.00 4.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H10+O2 = TC4H9+HO2 2.040E+13 0.00 4.135E+04 0.0 0.0 0.0 + +IC4H10+CH3O2 = IC4H9+CH3O2H 1.215E+05 2.50 1.669E+04 0.0 0.0 0.0 +//REV/ 1.248E+05 1.99 1.435E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +IC4H10+C2H5O2 = IC4H9+C2H5O2H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC4H10+CH3CO3 = IC4H9+CH3CO3H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC4H10+NC3H7O2 = IC4H9+NC3H7O2H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC4H10+IC3H7O2 = IC4H9+IC3H7O2H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC4H10+IC4H9O2 = IC4H9+IC4H9O2H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC4H10+TC4H9O2 = IC4H9+TC4H9O2H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H10+O2CHO = IC4H9+HO2CHO 2.520E+13 0.00 2.044E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H10+O2CHO = TC4H9+HO2CHO 2.800E+12 0.00 1.601E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H10+SC4H9O2 = IC4H9+SC4H9O2H 2.250E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+SC4H9O2 = TC4H9+SC4H9O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H10+PC4H9O2 = IC4H9+PC4H9O2H 2.250E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+PC4H9O2 = TC4H9+PC4H9O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 +IC4H10+CH3O2 = TC4H9+CH3O2H 1.500E+04 2.50 1.226E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+C2H5O2 = TC4H9+C2H5O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+CH3CO3 = TC4H9+CH3CO3H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+NC3H7O2 = TC4H9+NC3H7O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+IC3H7O2 = TC4H9+IC3H7O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+IC4H9O2 = TC4H9+IC4H9O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+TC4H9O2 = TC4H9+TC4H9O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +IC4H10+IC4H9 = TC4H9+IC4H10 2.500E+10 0.00 7.900E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9+HO2 = IC4H9O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9+HO2 = TC4H9O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2+IC4H9 = CH3O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2+TC4H9 = CH3O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9 = IC4H8+H 4.980E+32 -6.23 4.007E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9 = C3H6+CH3 1.640E+37 -7.40 3.867E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9 = H+IC4H8 4.650E+46 -9.83 5.508E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +TC4H9+O2 = IC4H8+HO2 2.000E-18 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +IC4H9+O2 = IC4H8+HO2 2.000E-18 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+IC4H9 = NC3H7O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+TC4H9 = NC3H7O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+IC4H7 = NC3H7O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+IC4H9 = SC4H9O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+TC4H9 = SC4H9O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+IC4H9 = PC4H9O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+TC4H9 = PC4H9O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+IC4H7 = PC4H9O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+IC4H7 = SC4H9O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9+O2 = IC4H9O2 2.260E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9+O2 = TC4H9O2 1.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H9O2+C4H10 = IC4H9O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +TC4H9O2+C4H10 = TC4H9O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C4H10 = IC4H9O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C4H10 = TC4H9O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+IC4H9 = IC3H7O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+TC4H9 = IC3H7O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+IC4H7 = IC3H7O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +IC4H9O2+C3H6 = IC4H9O2H+C3H5-A 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +TC4H9O2+C3H6 = TC4H9O2H+C3H5-A 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+IC4H8 = IC4H9O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+IC4H8 = TC4H9O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +PC4H9O2+IC4H8 = PC4H9O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +SC4H9O2+IC4H8 = SC4H9O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC3H7O2+IC4H8 = IC3H7O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +NC3H7O2+IC4H8 = NC3H7O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C4H8-1 = IC4H9O2H+C4H71-3 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C4H8-1 = TC4H9O2H+C4H71-3 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C4H8-2 = IC4H9O2H+C4H71-3 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C4H8-2 = TC4H9O2H+C4H71-3 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+OH = CH2O+C3H5-A+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+H = CH2O+C3H5-A+H2 3.510E+07 2.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+O = CH2O+C3H5-A+OH 1.124E+14 0.00 5.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+HO2 = CH2O+C3H5-A+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+CH3O2 = CH2O+C3H5-A+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+CH3 = CH2O+C3H5-A+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H4+HO2=C2H4O+OH. +//25 PERCENT OF BALDWIN ET AL (1986) RATE +C2H4+TC4H9O2 = C2H3+TC4H9O2H 7.000E+11 0.00 1.711E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+CH4 = TC4H9O2H+CH3 1.130E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +H2+TC4H9O2 = H+TC4H9O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C2H6 = TC4H9O2H+C2H5 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C3H8 = TC4H9O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C3H8 = TC4H9O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+CH3OH = TC4H9O2H+CH2OH 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C2H5OH = TC4H9O2H+PC2H4OH 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C2H5OH = TC4H9O2H+SC2H4OH 4.200E+12 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +IC4H9O2+CH3CHO = IC4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +TC4H9O2+CH3CHO = TC4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +IC4H9O2+C2H3CHO = IC4H9O2H+C2H3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +TC4H9O2+C2H3CHO = TC4H9O2H+C2H3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +IC4H9O2+C2H5CHO = IC4H9O2H+C2H5CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +TC4H9O2+C2H5CHO = TC4H9O2H+C2H5CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +IC4H9O2+HO2 = IC4H9O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +TC4H9O2+HO2 = TC4H9O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +IC4H9O2+H2O2 = IC4H9O2H+HO2 2.400E+12 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +TC4H9O2+H2O2 = TC4H9O2H+HO2 2.400E+12 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+CH2O = IC4H9O2H+HCO 1.300E+11 0.00 9.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+CH2O = TC4H9O2H+HCO 1.300E+11 0.00 9.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+CH3O2 = IC4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+CH3O2 = TC4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+C2H5O2 = IC4H9O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+C2H5O2 = TC4H9O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+CH3CO3 = IC4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+CH3CO3 = TC4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+IC4H9O2 = O2+IC4H9O+IC4H9O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+TC4H9O2 = IC4H9O+TC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+TC4H9O2 = O2+TC4H9O+TC4H9O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+PC4H9O2 = IC4H9O+PC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+PC4H9O2 = TC4H9O+PC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+SC4H9O2 = IC4H9O+SC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+SC4H9O2 = TC4H9O+SC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+NC3H7O2 = IC4H9O+NC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+NC3H7O2 = TC4H9O+NC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+IC3H7O2 = IC4H9O+IC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+IC3H7O2 = TC4H9O+IC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+HO2 = IC4H9O+OH+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+HO2 = TC4H9O+OH+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+CH3 = IC4H9O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+C2H5 = IC4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+IC3H7 = IC4H9O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+NC3H7 = IC4H9O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+PC4H9 = IC4H9O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+SC4H9 = IC4H9O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+IC4H9 = IC4H9O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+TC4H9 = IC4H9O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+C3H5-A = IC4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+C4H71-3 = IC4H9O+C4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+IC4H7 = IC4H9O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+CH3 = TC4H9O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+C2H5 = TC4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+IC3H7 = TC4H9O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+NC3H7 = TC4H9O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+PC4H9 = TC4H9O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+SC4H9 = TC4H9O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+IC4H9 = TC4H9O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+TC4H9 = TC4H9O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+C3H5-A = TC4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+C4H71-3 = TC4H9O+C4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+IC4H7 = TC4H9O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C2H4 = IC4H9O2H+C2H3 2.000E+11 0.00 6.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+CH4 = IC4H9O2H+CH3 1.130E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +H2+IC4H9O2 = H+IC4H9O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C2H6 = IC4H9O2H+C2H5 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C3H8 = IC4H9O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C3H8 = IC4H9O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+CH3OH = IC4H9O2H+CH2OH 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C2H5OH = IC4H9O2H+PC2H4OH 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C2H5OH = IC4H9O2H+SC2H4OH 4.200E+12 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2H = IC4H9O+OH 1.500E+16 0.00 4.250E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2H = TC4H9O+OH 5.950E+15 0.00 4.254E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 +IC4H9O+HO2 = IC3H7CHO+H2O2 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 +IC4H9O+OH = IC3H7CHO+H2O 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 +IC4H9O+CH3 = IC3H7CHO+CH4 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 +IC4H9O+O = IC3H7CHO+OH 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 +IC4H9O+H = IC3H7CHO+H2 1.990E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O = IC3H7CHO+H 4.000E+14 0.00 2.150E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O = CH2O+IC3H7 2.000E+14 0.00 1.750E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+CH3 = TC4H9O 1.500E+11 0.00 1.190E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). +IC4H9O+O2 = IC3H7CHO+HO2 1.930E+11 0.00 1.660E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +TC4H9O+O2 = IC4H8O+HO2 8.100E+11 0.00 4.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O = IC3H7CHO 4.180E+13 0.00 5.272E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+OH = IC3H6CHO+H2O 1.250E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+H = IC3H6CHO+H2 1.250E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+HO2 = IC3H6CHO+H2O2 2.500E+12 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+CH3O2 = IC3H6CHO+CH3O2H 2.500E+12 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+CH3 = IC3H6CHO+CH4 5.000E+10 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+O = IC3H6CHO+OH 1.250E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6CHO+H = IC3H7CHO 2.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +IC3H7+HCO = IC3H7CHO 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7CHO+HO2 = IC3H7CO+H2O2 3.000E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BALDWIN, R.R.; WALKER, R.W. +//SYMP. INTL. CPMB. PROC. 1979, 17, 525. +IC3H7CHO+HO2 = TC3H6CHO+H2O2 8.000E+10 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. +//J. CHEM. SOC. 1960, 2059 +IC3H7CHO+CH3 = IC3H7CO+CH4 3.980E+12 0.00 8.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. +IC3H7CHO+O = IC3H7CO+OH 7.180E+12 0.00 1.389E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BALDWIN, R.R. ET AL. +//J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 +IC3H7CHO+O2 = IC3H7CO+HO2 4.000E+13 0.00 3.760E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. +IC3H7CHO+OH = IC3H7CO+H2O 2.690E+10 0.76 -3.400E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. +IC3H7CHO+OH = TC3H6CHO+H2O 1.684E+12 0.00 -7.810E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H7CHO+H = IC3H7CO+H2 2.600E+12 0.00 2.600E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H7CHO+OH = IC3H6CHO+H2O 3.120E+06 2.00 -2.980E+02 0.0 0.0 0.0 +//REV/ 6.388E+05 1.99 1.913E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H7CHO+HO2 = IC3H6CHO+H2O2 2.740E+04 2.55 1.550E+04 0.0 0.0 0.0 +//REV/ 3.330E+04 2.21 3.468E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H7CHO+CH3O2 = IC3H6CHO+CH3O2H 4.760E+04 2.55 1.649E+04 0.0 0.0 0.0 +//REV/ 2.377E+05 2.04 3.742E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 +IC3H7+CO = IC3H7CO 1.500E+11 0.00 4.810E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H6+HCO = IC3H6CHO 1.000E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3CHO+CH3 = IC3H6CHO 1.000E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+OH = IC4H8OH 9.930E+11 0.00 -9.600E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8OH+O2 = IO2C4H8OH 1.200E+11 0.00 -1.100E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IO2C4H8OH = CH3COCH3+CH2O+OH 1.250E+10 0.00 1.890E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2 = IC4H8O2H-I 7.500E+10 0.00 2.440E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2 = TC4H8O2H-I 9.000E+11 0.00 2.940E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2 = IC4H8O2H-T 1.000E+11 0.00 2.410E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2 = IC4H8+HO2 4.530E+35 -7.22 3.949E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2 = IC4H8+HO2 1.523E+43 -9.41 4.149E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-I+O2 = IC4H8OOH-IO2 2.260E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H8O2H-I+O2 = TC4H8OOH-IO2 2.260E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-T+O2 = IC4H8OOH-TO2 1.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8OOH-IO2 = IC4KETII+OH 2.500E+10 0.00 2.140E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8OOH-TO2 = IC4KETIT+OH 2.000E+11 0.00 2.640E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4KETII = CH2O+C2H5CO+OH 1.500E+16 0.00 4.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4KETIT = CH3COCH3+HCO+OH 9.500E+15 0.00 4.254E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+HO2 = TC4H8O2H-I 3.970E+11 0.00 1.262E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+HO2 = IC4H8O2H-T 3.970E+11 0.00 1.262E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-I = CC4H8O+OH 7.500E+10 0.00 1.525E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-T = IC4H8O+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H8O2H-I = IC4H8O+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-I = OH+CH2O+C3H6 8.451E+15 -0.68 2.917E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8 = C3H5-T+CH3 1.920E+66 -14.22 1.281E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8 = IC4H7+H 3.070E+55 -11.49 1.143E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+H = C3H6+CH3 5.680E+33 -5.72 2.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. +//CHEMICAL KINETIC DATA BASE FOR HYDROCARBON PYROLYSIS +//IND. ENG. CHEM. 31, 3-8 (1992) +IC4H8+H = IC4H7+H2 3.400E+05 2.50 2.492E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE +//J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) +IC4H8+O = CH2CO+CH3+CH3 3.330E+07 1.76 7.600E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE +//J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) +IC4H8+O = IC3H6CO+H+H 1.660E+07 1.76 7.600E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE +//J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) +IC4H8+O = IC4H7+OH 1.206E+11 0.70 7.633E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+CH3 = IC4H7+CH4 4.420E+00 3.50 5.675E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+HO2 = IC4H7+H2O2 1.928E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+O2CHO = IC4H7+HO2CHO 1.928E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+O2 = IC4H7+HO2 6.000E+12 0.00 3.990E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +IC4H8+C3H5-A = IC4H7+C3H6 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +IC4H8+C3H5-S = IC4H7+C3H6 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +IC4H8+C3H5-T = IC4H7+C3H6 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. (REDUCED BY 20%) +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE +//J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) +IC4H8+OH = IC4H7+H2O 5.200E+06 2.00 -2.980E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE +//J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) +IC4H8+O = IC3H7+HCO 1.580E+07 1.76 -1.216E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+CH3O2 = IC4H7+CH3O2H 1.928E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BALDWIN, R. R., DEAN, C. E., AND WALKER, R. W., +//JCS FARADAY 2, 82, 1445 (1986) +IC4H8+HO2 = IC4H8O+OH 1.290E+12 0.00 1.334E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+O2 = IC3H5CHO+OH 2.470E+13 -0.45 2.302E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+O2 = CH3COCH2+CH2O 7.140E+15 -1.21 2.105E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+O2 = C3H4-A+CH2O+OH 7.290E+29 -5.71 2.145E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+O = IC3H5CHO+H 6.030E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7 = C3H4-A+CH3 1.230E+47 -9.74 7.426E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2+IC4H7 = CH3O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+HO2 = IC4H7O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H5-T+CH2O = IC4H7O 1.0E+11 0.0 12600.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7O = IC4H6OH 1.391E+11 0.00 1.560E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7O = IC3H5CHO+H 5.000E+13 0.00 2.910E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+H2 = IC4H7OH+H 2.160E+04 2.38 1.899E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7OH+O2 = IC4H6OH+HO2 6.000E+13 0.00 3.990E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+CH2O = IC4H7OH+HCO 6.300E+08 1.90 1.819E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+IC4H8 = IC4H7OH+IC4H7 4.700E+02 3.30 1.984E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+H = IC4H7OH 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+H2O2 = IC4H7OH+HO2 7.830E+05 2.05 1.358E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H4-A+CH2OH = IC4H6OH 1.0E+11 0.0 9200.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY C2H5O + O2 --> CH3CHO + HO2 +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 +IC4H7O+O2 = IC3H5CHO+HO2 3.000E+10 0.00 1.649E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY CH3O + X --> CH2O + HX +IC4H7O+HO2 = IC3H5CHO+H2O2 3.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY CH3O + X --> CH2O + HX +IC4H7O+CH3 = IC3H5CHO+CH4 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY CH3O + X --> CH2O + HX +IC4H7O+O = IC3H5CHO+OH 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY CH3O + X --> CH2O + HX +IC4H7O+OH = IC3H5CHO+H2O 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY CH3O + X --> CH2O + HX +IC4H7O+H = IC3H5CHO+H2 1.990E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H5CHO+OH = IC3H5CO+H2O 2.690E+10 0.76 -3.400E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H5CHO+HO2 = IC3H5CO+H2O2 1.000E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H5CHO+CH3 = IC3H5CO+CH4 3.980E+12 0.00 8.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H5CHO+O = IC3H5CO+OH 7.180E+12 0.00 1.389E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H5CHO+O2 = IC3H5CO+HO2 2.000E+13 0.00 4.070E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H5CHO+H = IC3H5CO+H2 2.600E+12 0.00 2.600E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H5-T+CO = IC3H5CO 1.510E+11 0.00 4.809E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6CHO+HO2 = TC3H6OCHO+OH 9.640E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN AND GAFFURI, 1995. +TC3H6OCHO = CH3COCH3+HCO 3.980E+13 0.00 9.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH C3H6 + H --> IC3H7 X 2. +//TSANG, W., IND. ENG. CHEM. 1992, 31, 3--8 +IC3H5CHO+H = TC3H6CHO 1.300E+13 0.00 1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H6CO+H = TC3H6CHO 1.300E+13 0.00 4.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES +TC3H6CHO+H2 = IC3H7CHO+H 2.160E+05 2.38 1.899E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC4H7O+OH = IC4H7OOH 1.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC4H7O+H = IC4H7OH 4.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7OH+H = IC4H8OH 1.000E+13 0.00 1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH HCO + H2 --> CH2O + H +//(TSANG/HAMPSON 86) X 5 +IC4H7O+H2 = IC4H7OH+H 9.050E+06 2.00 1.783E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+OH = IC4H7OH 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +IC4H7OH+HCO = IC4H7O+CH2O 3.020E+11 0.00 1.816E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES +TC3H6CHO+CH2O = IC3H7CHO+HCO 2.520E+08 1.90 1.819E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES +TC3H6CHO+IC4H8 = IC3H7CHO+IC4H7 4.700E+02 3.30 1.984E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO 1C4H8+OH +IC3H6CO+OH = IC3H7+CO2 1.730E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +TC3H6CHO+OH = TC3H6OHCHO 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +TC3H6OH+HCO = TC3H6OHCHO 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHOH --> CH3CHO + H. +//NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 +CH3COCH3+H = TC3H6OH 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH C3H6 + H --> IC3H7 X 2. +//TSANG, W., IND. ENG. CHEM. 1992, 31, 3--8 +IC3H5OH+H = TC3H6OH 1.300E+13 0.00 1.560E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H5-T+OH = IC3H5OH 5.0E+13 0.0 0.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6CHO+O2 = TC3H6O2CHO 1.990E+17 -2.10 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6O2CHO = IC3H5O2HCHO 6.000E+11 0.00 2.988E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6O2CHO = TC3H6O2HCO 1.000E+11 0.00 2.575E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//REVERSE ANALOGY IC4H8 + CH3 --> NEOC5H11. +//SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 +IC3H5CHO+HO2 = IC3H5O2HCHO 2.230E+11 0.00 1.060E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6O2HCO = CH3COCH3+CO+OH 4.244E+18 -1.43 4.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//MIYOSHI, A; MATSUI, H; WASHIDA, N.; +//J. PHYS. CHEM. 1990, 94, 3016 +TC3H6OH+O2 = CH3COCH3+HO2 2.230E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H6CO+OH = TC3H6OH+CO 2.000E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +TC3H6CHO+O2 = IC3H5CHO+HO2 2.725E-19 0.00 7.240E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +TC3H6CHO+O2 = CH3COCH3+CO+OH 3.620E-20 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//LOHDI, Z.H.; WALKER, R.W.; +//J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A + HO2) (X 0.5) +TC3H6CHO+HO2 = IC3H7CHO+O2 3.675E+12 0.00 1.310E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +TC3H6CHO+CH3 = IC3H5CHO+CH4 3.010E+12 -0.32 -1.310E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H8CHO = IC3H5CHO+CH3 1.000E+13 0.00 2.629E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H8CHO = IC4H8+HCO 8.520E+12 0.00 2.009E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +TC4H8CHO+O2 = O2C4H8CHO 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +O2C4H8CHO = O2HC4H8CO 2.160E+11 0.00 1.536E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-T+CO = O2HC4H8CO 1.500E+11 0.00 4.809E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +IC4H7O+IC4H8 = IC4H7OH+IC4H7 2.700E+11 0.00 4.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+HO2 = CH2CCH2OH+CH2O+OH 1.446E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC4H8+CH2CCH2OH = IC4H7+C3H5OH 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH2CCH2OH+H2O2 = C3H5OH+HO2 3.010E+09 0.00 2.583E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H5OH+OH = CH2CCH2OH+H2O 5.060E+12 0.00 5.960E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H5OH+H = CH2CCH2OH+H2 3.900E+05 2.50 5.821E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H5OH+O2 = CH2CCH2OH+HO2 4.000E+13 0.00 6.069E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H5OH+CH3 = CH2CCH2OH+CH4 2.400E+11 0.00 8.030E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH2CCH2OH+CH3 = IC4H7OH 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH2CCH2OH+H = C3H5OH 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH2CCH2OH+O2 = CH2OH+CO+CH2O 4.335E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH2CCH2OH = C2H2+CH2OH 2.163E+40 -8.31 4.511E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H4-A+OH = CH2CCH2OH 8.5E+12 0.0 2000.0 0.0 0.0 0.0 +//////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// +//METHYL FORMATE SUBMECHANISM, DOOLEY ET AL. IJCK 2009 +//////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// +H+CH2OCHO = CH3OCHO 1.0E+14 0.0 0.0E+00 0.0 0.0 0.0 +H+CH3OCO = CH3OCHO 1.0E+14 0.0 0.0E+00 0.0 0.0 0.0 +CH3OCHO + H = CH2OCHO + H2 665417.0 2.537 6494.2 0.0 0.0 0.0 +CH3OCHO + OH = CH2OCHO + H2O 8.858E+12 0.054 3340.5 0.0 0.0 0.0 +CH3OCHO + CH3 = CH2OCHO + CH4 2.910E-01 3.700 6823.8 0.0 0.0 0.0 +CH3OCHO + HO2 = CH2OCHO + H2O2 56594.9 2.440 16594.3 0.0 0.0 0.0 +CH3OCHO + CH3O2 = CH2OCHO + CH3O2H 56594.9 2.440 16594.3 0.0 0.0 0.0 +CH3OCHO + CH3O = CH2OCHO + CH3OH 4.59E+09 0.450 4823.6 0.0 0.0 0.0 +CH3OCHO + O = CH2OCHO + OH 884346.9 2.440 4593.2 0.0 0.0 0.0 +CH3OCHO + O2 = CH2OCHO + HO2 1.533E+13 0.0796 51749.8 0.0 0.0 0.0 +CH3OCHO + HCO = CH2OCHO + CH2O 1.025E+05 2.50 1.843E+04 0.0 0.0 0.0 +CH3OCHO + C2H5 = CH2OCHO + C2H6 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + C2H3 = CH2OCHO + C2H4 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + OCHO = CH2OCHO + HCOOH 56594.9 2.440 16594.3 0.0 0.0 0.0 +CH3OCHO + H = CH3OCO + H2 257664.5 2.52E+00 5736.8 0.0 0.0 0.0 +CH3OCHO + OH = CH3OCO + H2O 1.22E+16 -9.81E-01 4946.1 0.0 0.0 0.0 +CH3OCHO + CH3 = CH3OCO + CH4 0.09212 3.69E+00 6052.6 0.0 0.0 0.0 +CH3OCHO + CH3O2 = CH3OCO + CH3O2H 156602 2.18E+00 16544.4 0.0 0.0 0.0 +CH3OCHO + HO2 = CH3OCO + H2O2 156602 2.18E+00 16544.4 0.0 0.0 0.0 +CH3OCHO + CH3O = CH3OCO + CH3OH 5.27E+09 8.30E-01 2912.4 0.0 0.0 0.0 +CH3OCHO + O = CH3OCO + OH 245142.0 2.47E+00 4047.8 0.0 0.0 0.0 +CH3OCHO + O2 = CH3OCO + HO2 3.847E+12 1.13E-01 50759.6 0.0 0.0 0.0 +CH3OCHO + HCO = CH3OCO + CH2O 5.400E+06 1.90 1.701E+04 0.0 0.0 0.0 +CH3OCHO + C2H5 = CH3OCO + C2H6 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + C2H3 = CH3OCO + C2H4 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + OCHO = CH3OCO + HCOOH 156602 2.180 16544.4 0.0 0.0 0.0 +CH3OCO + CH3OCHO = CH3OCHO + CH2OCHO 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 +CH3 + CO2 = CH3OCO 4.76E+07 1.54 3.47E+04 0.0 0.0 0.0 +CH3O + CO = CH3OCO 1.55E+06 2.02 5.73E+03 0.0 0.0 0.0 +CH2OCHO = CH3OCO 2.62E11 -0.03 38178 0.0 0.0 0.0 +CH2O + HCO = CH2OCHO 3.89E11 0.0 22000 0.0 0.0 0.0 +OCH2OCHO = HOCH2OCO 1.000E+11 0.00 1.400E+04 0.0 0.0 0.0 +HOCH2OCO = HOCH2O + CO 2.238E+19 -2.02 1.969E+04 0.0 0.0 0.0 +HOCH2OCO = CH2OH + CO2 2.413E+17 -1.57 2.212E+04 0.0 0.0 0.0 +CH2O + OCHO = OCH2OCHO 3.89E11 0.0 2500 0.0 0.0 0.0 +//CH2O+VINYL RAUK ET AL. IMPORTANT: DO NOT DISCARD IN SUBMECHANISM, THIS REACTION IS ALSO DESCRIBED IN DME OXIDATION. +CH3OCO + HCO = CH3OCHO + CO 1E14 0.0 0.0 0.0 0.0 0.0 +CH2OCHO + HCO = CH3OCHO + CO 1E14 0.0 0.0 0.0 0.0 0.0 +CH3OCO + HO2 = CH3OC*OOOH 7E12 0 -1000 0.0 0.0 0.0 +CH2OCHO + HO2 = HO2CH2OCHO 7E12 0 -1000 0.0 0.0 0.0 +CH3OC*OO + OH = CH3OC*OOOH 1.550E+06 2.41 -4.132E+03 0.0 0.0 0.0 +//Reverse of NC3H7O2H = NC3H7O + OH computed from forward expressions of Healy et al, +OCH2OCHO + OH = HO2CH2OCHO 1.550E+06 2.41 -4.132E+03 0.0 0.0 0.0 +//Reverse of NC3H7O2H = NC3H7O + OH computed from forward expressions of Healy et al, +CH2OCHO + CH3O = CH3OC*OO + CH3 7E12 0.0 -1000 0.0 0.0 0.0 +CH3OCO + CH3O = OCH2OCHO + CH3 7E12 0.0 -1000 0.0 0.0 0.0 +CO2 + CH3O = CH3OC*OO 1.00E+11 0.0 9200.0 0.0 0.0 0.0 +CH3OCO + O2 = CH3OC*OOO 4.50E+12 0.0 0.0 0.0 0.0 0.0 +CH2OCHO + O2 = OOCH2OCHO 4.50E+12 0.0 0.0 0.0 0.0 0.0 +OOCH2OCHO = HOOCH2OC*O 2.47E11 0.0 28900 0.0 0.0 0.0 +CH3OC*OOO = CH2OC*OOOH 7.41E11 0.0 28900 0.0 0.0 0.0 +CH2O2H+CO2 = HOOCH2OC*O 2.92E6 1.65 36591 0.0 0.0 0.0 +OCH2O2H+CO = HOOCH2OC*O 1.08E7 1.633 5588 0.0 0.0 0.0 +OH+CH2O = CH2O2H 2.30E+10 0.0 12900 0.0 0.0 0.0 +CH2OC*OOOH => CH2O + CO2 + OH 3.801E+18 -1.47 3.736E+04 0.0 0.0 0.0 +CH2OC*OOOH => CH2O + CO + HO2 3.801E+18 -1.47 3.736E+04 0.0 0.0 0.0 +CH2OC*OOOH => CYOCH2OC*O + OH 7.50E+10 0.0 15250.0 0.0 0.0 0.0 +HOOCH2OC*O => CYOCH2OC*O + OH 7.50E+10 0.0 15250.0 0.0 0.0 0.0 +CH2OC*OOOH + O2 = OOCH2OC*OOOH 4.52E+12 0.0 0.0 0.0 0.0 0.0 +HOOCH2OC*O + O2 = HOOCH2OC*OOO 7.54E+12 0.0 0.0 0.0 0.0 0.0 +HOOCH2OC*OOO = O*CHOC*OOOH + OH 2.89E+10 0.0 21863 0.0 0.0 0.0 +O*CHOC*OOOH => CO2 + OCHO + OH 1.050E+16 0.0 41600.0 0.0 0.0 0.0 +CYOCH2OC*O + H = CHOOCO + H2 4.800E+08 1.5 2005.0 0.0 0.0 0.0 +CYOCH2OC*O + OH = CHOOCO + H2O 2.400E+06 2.0 -1192.2 0.0 0.0 0.0 +CYOCH2OC*O + HO2 = CHOOCO + H2O2 4.000E+12 0.0 12976.7 0.0 0.0 0.0 +OCHO + CO = CHOOCO 1.500E+11 0.0 3000.0 0.0 0.0 0.0 +HCO + CO2 = CHOOCO 1.500E+11 0.0 36730.0 0.0 0.0 0.0 +//CONSIDER ETHYL FORMATE FORAMATION AND CONSUMPTION FROM WESTBROOK +CH3 + CH2OCHO = EF 3.0E13 0.0 0.0 0.0 0.0 0.0 +EF + H = EFP + H2 1.88E+05 2.8 6280.0 0.0 0.0 0.0 +EF + O2 = EFP + HO2 2.00E+13 0.0 47500.0 0.0 0.0 0.0 +EF + O = EFP + OH 1.03E+14 0.0 7850.0 0.0 0.0 0.0 +EF + OH = EFP + H2O 1.05E+10 1.0 1586.0 0.0 0.0 0.0 +EF + HO2 = EFP + H2O2 1.68E+13 0.0 20430.0 0.0 0.0 0.0 +EF + CH3 = EFP + CH4 1.29E+12 0.0 11600.0 0.0 0.0 0.0 +EF + C2H3 = EFP + C2H4 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +EF + C2H5 = EFP + C2H6 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +EF + CH3O = EFP + CH3OH 3.00E+11 0.0 7000.0 0.0 0.0 0.0 +EF + CH3O2 = EFP + CH3O2H 1.70E+13 0.0 20460.0 0.0 0.0 0.0 +EFP = C2H4 + OCHO 1.34E+13 -0.4 24610.0 0.0 0.0 0.0 +EF + O2 = EFS + HO2 4.00E+13 0.0 47500.0 0.0 0.0 0.0 +EF + H = EFS + H2 3.25E+05 2.4 4471.0 0.0 0.0 0.0 +EF + O = EFS + OH 2.81E+13 0.0 5200.0 0.0 0.0 0.0 +EF + OH = EFS + H2O 1.16E+07 1.6 -35.0 0.0 0.0 0.0 +EF + HO2 = EFS + H2O2 5.60E+12 0.0 17700.0 0.0 0.0 0.0 +EF + CH3 = EFS + CH4 3.98E+11 0.0 9500.0 0.0 0.0 0.0 +EF + C2H3 = EFS + C2H4 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +EF + C2H5 = EFS + C2H6 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +EF + CH3O = EFS + CH3OH 3.00E+11 0.0 7000.0 0.0 0.0 0.0 +EF + CH3O2 = EFS + CH3O2H 2.00E+12 0.0 17000.0 0.0 0.0 0.0 +EFS = CH3CHO + HCO 4.17E+15 -0.9 14040.0 0.0 0.0 0.0 +EF + H = EFF + H2 6.50E+05 2.4 4471.0 0.0 0.0 0.0 +EF + O = EFF + OH 5.51E+05 2.5 2830.0 0.0 0.0 0.0 +EF + OH = EFF + H2O 2.33E+07 1.6 -35.0 0.0 0.0 0.0 +EF + CH3 = EFF + CH4 1.51E+00 3.5 5481.0 0.0 0.0 0.0 +EF + HO2 = EFF + H2O2 9.64E+03 2.6 13910.0 0.0 0.0 0.0 +EF + O2 = EFF + HO2 2.00E+13 0.0 49700.0 0.0 0.0 0.0 +EF + CH3O = EFF + CH3OH 5.48E+11 0.0 5000.0 0.0 0.0 0.0 +EF + CH3O2 = EFF + CH3O2H 4.82E+03 2.6 13910.0 0.0 0.0 0.0 +C2H5 + CO2 = EFF 4.76E+07 1.5 37410.0 0.0 0.0 0.0 +C2H5O + CO = EFF 1.55E+06 2.0 5734.0 0.0 0.0 0.0 +EFP + H = EF 1.00E+14 0.0 0.0 0.0 0.0 0.0 +EFS + H = EF 1.00E+14 0.0 0.0 0.0 0.0 0.0 +EFF + H = EF 1.00E+14 0.0 0.0 0.0 0.0 0.0 +OCHO + C2H5 = EF 1.00E+12 0.0 0.0 0.0 0.0 0.0 +HCO + C2H5O = EF 1.00E+12 0.0 0.0 0.0 0.0 0.0 +EF = HCOOH + C2H4 1.60E+13 0.0 50000.0 0.0 0.0 0.0 +//ETHYL PROPANOATE +//CONSIDER METHYL ACETATE FORMATION AND CONSUMPTION FROM WESTBROOK. +ME + H = ME2J + H2 1.50E+05 2.4 2583.0 0.0 0.0 0.0 +ME + O = ME2J + OH 9.50E+04 2.4 1140.0 0.0 0.0 0.0 +ME + OH = ME2J + H2O 1.40E+10 0.5 63.0 0.0 0.0 0.0 +ME + CH3 = ME2J + CH4 1.50E-10 6.4 893.0 0.0 0.0 0.0 +ME + HO2 = ME2J + H2O2 9.00E+02 2.5 10532.0 0.0 0.0 0.0 +ME + O2 = ME2J + HO2 2.50E+12 0.0 48200.0 0.0 0.0 0.0 +ME + CH3O = ME2J + CH3OH 2.30E+10 0.0 2873.0 0.0 0.0 0.0 +ME + CH3O2 = ME2J + CH3O2H 3.61E+03 2.5 10532.0 0.0 0.0 0.0 +CH2CO + CH3O = ME2J 5.00E+11 0.0 -1000.0 0.0 0.0 0.0 +ME + H = MEMJ + H2 9.40E+04 2.8 6280.0 0.0 0.0 0.0 +ME + O = MEMJ + OH 9.80E+05 2.4 4750.0 0.0 0.0 0.0 +ME + OH = MEMJ + H2O 5.25E+09 1.0 1590.0 0.0 0.0 0.0 +ME + CH3 = MEMJ + CH4 4.52E-01 3.6 7154.0 0.0 0.0 0.0 +ME + HO2 = MEMJ + H2O2 4.04E+04 2.5 16690.0 0.0 0.0 0.0 +ME + O2 = MEMJ + HO2 3.00E+13 0.0 52000.0 0.0 0.0 0.0 +ME + CH3O = MEMJ + CH3OH 1.58E+11 0.0 7000.0 0.0 0.0 0.0 +ME + CH3O2 = MEMJ + CH3O2H 2.38E+04 2.5 16490.0 0.0 0.0 0.0 +ME + C2H3 = ME2J + C2H4 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +ME + C2H5 = MEMJ + C2H6 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +ME + C2H3 = MEMJ + C2H4 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +ME + C2H5 = ME2J + C2H6 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +CH2O + CH3CO = MEMJ 5.00E+11 0.0 -1000.0 0.0 0.0 0.0 +CH3 + CH3OCO = ME 1.81E+13 0.0 0.0 0.0 0.0 0.0 +CH3CO + CH3O = ME 3.00E+13 0.0 0.0 0.0 0.0 0.0 +CH3CO2 + CH3 = ME 3.00E+13 0.0 0.0 0.0 0.0 0.0 +ME2J + H = ME 1.00E+14 0.0 0.0 0.0 0.0 0.0 +MEMJ + H = ME 1.00E+14 0.0 0.0 0.0 0.0 0.0 +CH2 + CH2OCHO = EFP 3.00E+13 0.0 0.0 0.0 0.0 0.0 +CH2 + CH3OCO = ME2J 3.00E+13 0.0 0.0 0.0 0.0 0.0 \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/species.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/species.txt index 5982b843bd..47a43c0ec2 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/species.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_ARHEbathgas/species.txt @@ -1,1757 +1,1932 @@ -AC3H5OOH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 O 0 {1,S} {5,S} -4 C 0 {2,D} -5 O 0 {3,S} +// Species for Dryer / Curran Mechanism +// Edited by CFG + +H +1 H 1 + + +H2 +1 H 0 {2,S} +2 H 0 {1,S} C -1 C 4 +1 C 4 -C-C6H4 -1 C 0 {2,S} {6,T} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 0 {3,S} {5,D} -5 C 0 {4,D} {6,S} -6 C 0 {1,T} {5,S} -C2H -1 C 0 {2,T} -2 C 1 {1,T} +CH +1 C 3 + -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} +CH2(S) +1 C 2S -C2H3 -1 C 0 {2,D} -2 C 1 {1,D} -C2H3CHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 O 0 {2,D} +CH2 +1 C 2T -C2H3CHOCH2 -1 C 0 {2,S} {3,S} {4,S} -2 O 0 {1,S} {3,S} -3 C 0 {1,S} {2,S} -4 C 0 {1,S} {5,D} -5 C 0 {4,D} -C2H3CO -1 C 0 {2,S} {3,D} -2 C 1 {1,S} {4,D} -3 C 0 {1,D} -4 O 0 {2,D} +CH3 +1 C 1 -C2H3COCH3 -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,D} -3 O 0 {1,D} -4 C 0 {1,S} -5 C 0 {2,D} -C2H3O1-2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {3,S} -3 O 0 {1,S} {2,S} +CH4 +1 C 0 -C2H3OOH -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +O +1 O 2T -C2H4O1-2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} -C2H4O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 C 1 {1,S} -4 O 0 {2,S} +OH +1 O 1 + + +H2O +1 O 0 + + +CO +1 C 2T {2,D} +2 O 0 {1,D} + + +HCO +1 C 1 {2,D} +2 O 0 {1,D} + + +CH2O +1 C 0 {2,D} +2 O 0 {1,D} + + + +CH3O +1 C 0 {2,S} +2 O 1 {1,S} + + +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} + + +CH3OH +1 C 0 {2,S} +2 O 0 {1,S} + +O2 +1 O 1 {2,S} +2 O 1 {1,S} + + +HO2 +1 O 1 {2,S} +2 O 0 {1,S} + + +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} + + +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +O2CHO +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} + +HO2CHO +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 0 {3,S} + +OCHO +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 1 {1,S} + +OCH2O2H +1 O 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + +HOCH2O2 +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} + +HOCH2O2H +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 0 {1,S} {4,S} +4 O 0 {3,S} + +HOCH2O +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 1 {1,S} + +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} + +CH3O2 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 1 {2,S} + +CH3O2H +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +1 C 1 {2,S} +2 C 0 {1,S} -C2H5CHCO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} -C2H5CHO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} +HCOOH +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} -C2H5CO -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} +CH2CO +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -C2H5COCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,D} -4 C 1 {1,S} -5 C 0 {2,S} +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} -C2H5COCH3 -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,D} -4 C 0 {1,S} -5 C 0 {2,S} +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} C2H5O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 1 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 1 {2,S} C2H5O2 -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 1 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 1 {3,S} C2H5O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + +CH3CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + + +C2H4O1-2 +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} + + +//CH2CHOH +//1 C 0 {2,D} +//2 C 0 {1,D} {3,S} +//3 O 0 {2,S} + + +C2H4O2H +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + +C2H3O1-2 +1 C 1 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} + + +CH3CO +1 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 C 0 {1,S} + +CH2CHO +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + +CH3CO3 +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 O 1 {4,S} + +CH3CO3H +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} + +CH3CO2 +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 1 {2,S} + +HCCO +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} + +HCCOH +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 O 0 {2,S} + +C2H +1 C 1 {2,T} +2 C 0 {1,T} + +PC2H4OH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} + + +SC2H4OH +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 O 0 {2,S} C2H5OH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} +O2C2H4OH +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} -C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 C 1 {1,D} +CH3COCH3 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} -C3H3 -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} +CH3COCH2 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 1 {2,S} -C3H4-A -1 C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 0 {1,D} +CH3COCH2O2 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 1 {5,S} -C3H4-P -1 C 0 {2,S} {3,T} -2 C 0 {1,S} -3 C 0 {1,T} + +CH3COCH2O2H +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} + +CH3COCH2O +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 1 {4,S} + +C2H3CHO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +C2H3CO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} + +C2H5CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +C2H5CO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} + +CH3OCH3 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} + +CH3OCH2 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} + +CH3OCH2O2 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} + + +CH3OCH2O2H +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} + +CH3OCH2O +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} + +CH3OCHO +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +CH2OCH2O2H +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} + +O2CH2OCH2O2H +1 C 0 {2,S} {6,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {1,S} {7,S} +7 O 1 {6,S} + +HO2CH2OCHO +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 C 0 {4,S} {6,D} +6 O 0 {5,D} + +OCH2OCHO +1 O 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +HOCH2OCO +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} C3H5-A -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 1 {1,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} -C3H5-S -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 1 {2,D} +C3H6 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} + +NC3H7 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} + +IC3H7 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} + +C3H8 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} + +NC3H7O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} + +IC3H7O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 1 {2,S} + +NC3H7O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} + +IC3H7O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 1 {4,S} + +NC3H7O2H +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} + +IC3H7O2H +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} C3H5-T -1 C 0 {3,S} -2 C 0 {3,D} -3 C 1 {1,S} {2,D} +1 C 0 {2,S} +2 C 1 {1,S} {3,D} +3 C 0 {2,D} -C3H51-2,3OOH -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 O 0 {2,S} {7,S} -5 C 1 {1,S} -6 O 0 {3,S} -7 O 0 {4,S} - -C3H52-1,3OOH -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 O 0 {2,S} {6,S} -5 O 0 {3,S} {7,S} -6 O 0 {4,S} -7 O 0 {5,S} +C3H5-S +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 1 {2,D} + +C3H6OH +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + +HOC3H6O2 +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 0 {3,S} {6,S} +6 O 1 {5,S} + +C3H4-A +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} + +CH3CHCO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,D} +4 O 0 {3,D} + + +C4H8-1 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + +C3H4-P +1 C 0 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} C3H5O -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 O 1 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} -C3H5OH -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 O 0 {2,S} +C3H3 +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 1 {2,D} -C3H6 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} +CC3H4 +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,D} +3 C 0 {1,S} {2,D} -C3H6CHO-1 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 1 {2,S} -5 O 0 {3,D} +// mechanism is not clear about C3H2 -- CFG +// Mike suggests *CH=C=CH* +C3H2 +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 C 1 {2,D} -C3H6CHO-2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} +C4H2 +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -C3H6CHO-3 -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} +C4H3-I +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 1 {2,S} {4,D} +4 C 0 {3,D} -C3H6O1-2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} -4 C 0 {1,S} +C4H3-N +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,D} +4 C 1 {3,D} -C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {4,S} -4 C 0 {2,S} {3,S} +C4H4 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -C3H6OH -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 0 {2,S} +C3H6OOH1-3 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} C3H6OOH1-2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 0 {3,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} -C3H6OOH1-2O2 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 O 0 {2,S} {7,S} -5 C 0 {1,S} -6 O 1 {3,S} -7 O 0 {4,S} +C3H6OOH2-1 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} -C3H6OOH1-3 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 1 {2,S} -5 O 0 {3,S} +// CFG thinks they mean propene-oxide +C3H6O1-2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {4,S} +4 O 0 {2,S} {3,S} + + +//CFG thinks they mean oxetane +C3H6O1-3 +1 O 0 {2,S} {3,S} +2 C 0 {1,S} {4,S} +3 C 0 {1,S} {4,S} +4 C 0 {2,S} {3,S} + + +C2H3OOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} C3H6OOH1-3O2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 O 0 {2,S} {6,S} -5 O 0 {3,S} {7,S} -6 O 0 {4,S} -7 O 1 {5,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 1 {6,S} + + +C3H6OOH1-2O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} -C3H6OOH2-1 -1 C 0 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 1 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} C3H6OOH2-1O2 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 O 0 {2,S} {7,S} -5 C 0 {1,S} -6 O 0 {3,S} -7 O 1 {4,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} -C3H6OOH2-2 -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} -C3H8 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +C3KET13 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} C3KET12 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {6,D} -3 O 0 {1,S} {5,S} -4 C 0 {1,S} -5 O 0 {3,S} -6 O 0 {2,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {6,D} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} +6 O 0 {3,D} + +// MRH believes this species to be the same as "CH3COCH2O2H" +//C3KET21 +//1 C 0 {2,S} +//2 C 0 {1,S} {3,S} {4,D} +//3 C 0 {2,S} {5,S} +//4 O 0 {2,D} +//5 O 0 {3,S} {6,S} +//6 O 0 {5,S} -C3KET13 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 O 0 {2,S} {6,S} -5 O 0 {3,D} -6 O 0 {4,S} +C3H51-2,3OOH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} -C4H10 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +AC3H5OOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} -C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} -4 C 0 {2,T} +C3H52-1,3OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 0 {6,S} -C4H3-I -1 C 0 {2,S} {3,T} -2 C 1 {1,S} {4,D} -3 C 0 {1,T} -4 C 0 {2,D} -C4H3-N -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,D} -3 C 0 {1,T} -4 C 1 {2,D} -C4H4 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} {4,T} -4 C 0 {3,T} +// CFG thinks they mean allyl-alcohol +C3H5OH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + +CH2CCH2OH +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + +CH2OCHO +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +CH3OCO +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} + +// RMG does not like this: "forbidden by CO3." so removing for now -- RHW +// CH3OC*OO +// 1 C 0 {2,S} +// 2 O 0 {1,S} {3,S} +// 3 C 0 {2,S} {4,D} {5,S} +// 4 O 0 {3,D} +// 5 O 1 {3,S} + +// RMG does not like this: "forbidden by CO3" so removing for now -- RHW +//CH3OC*OOO +//1 C 0 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,D} {5,S} +//4 O 0 {3,D} +//5 O 0 {3,S} {6,S} +//6 O 1 {5,S} + +// RMG does not like this: "forbidden by CO3" so removing for now -- RHW +//CH3OC*OOOH +//1 C 0 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,D} {5,S} +//4 O 0 {3,D} +//5 O 0 {3,S} {6,S} +//6 O 0 {5,S} + +// MRH believes this species to be the same as "HO2CH2OCHO" +//HOOCH2OCHO +//1 O 0 {2,D} +//2 C 0 {1,D} {3,S} +//3 O 0 {2,S} {4,S} +//4 C 0 {3,S} {5,S} +//5 O 0 {4,S} {6,S} +//6 O 0 {5,S} + +OOCH2OCHO +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 1 {5,S} + +HOOCH2OC*O +1 O 0 {2,D} +2 C 1 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} + +// RMG does not like this: "forbidden by CO3" so removing for now -- RHW +//CH2OC*OOOH +//1 C 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,D} {5,S} +//4 O 0 {3,D} +//5 O 0 {3,S} {6,S} +//6 O 0 {5,S} +// +//CYOCH2OC*O +//1 C 0 {2,S} {4,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,S} {5,D} +//4 O 0 {1,S} {3,S} +//5 O 0 {3,D} +// +//OOCH2OC*OOOH +//1 O 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,S} +//4 O 0 {3,S} {5,S} +//5 C 0 {4,S} {6,D} {7,S} +//6 O 0 {5,D} +//7 O 0 {5,S} {8,S} +//8 O 0 {7,S} +// +//HOOCH2OC*OOO +//1 O 0 {2,D} +//2 C 0 {1,D} {3,S} {7,S} +//3 O 0 {2,S} {4,S} +//4 C 0 {3,S} {5,S} +//5 O 0 {4,S} {6,S} +//6 O 0 {5,S} +//7 O 0 {2,S} {8,S} +//8 O 1 {7,S} +// +//O*CHOC*OOOH +//1 O 0 {2,D} +//2 C 0 {1,D} {3,S} {6,S} +//3 O 0 {2,S} {4,S} +//4 C 0 {3,S} {5,D} +//5 O 0 {4,D} +//6 O 0 {2,S} {7,S} +//7 O 0 {6,S} + + +CHOOCO +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} + +EF +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +EFF +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} + +EFP +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +EFS +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +ME +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 C 0 {4,S} + +ME2J +1 C 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 C 0 {4,S} + +MEMJ +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 C 1 {4,S} + +C2H3CHOCH2 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 O 0 {3,S} {5,S} +5 C 0 {4,S} {3,S} + +C2H3COCH3 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 C 0 {3,S} + +C2H5CHCO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,D} +5 O 0 {4,D} + +C2H5COCH2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 C 1 {3,S} + +C2H5COCH3 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 C 0 {3,S} + +C3H6CHO-1 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +C3H6CHO-2 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +C3H6CHO-3 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +C3H6OOH2-2 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} + +C4H10 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} C4H4O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,T} -3 C 0 {1,S} {5,D} -4 C 0 {2,T} -5 O 0 {3,D} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} C4H5-2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 C 1 {1,S} -4 C 0 {2,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} {4,S} +4 C 0 {3,S} C4H5-I -1 C 1 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 C 0 {2,D} +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} C4H5-N -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 1 {1,D} -4 C 0 {2,D} +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} C4H6 -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 C 0 {2,D} - -C4H6-2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} C4H612 -1 C 0 {2,D} {3,D} -2 C 0 {1,D} {4,S} -3 C 0 {1,D} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} + +C4H6-2 +1 C 0 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} {4,S} +4 C 0 {3,S} C4H6O23 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 0 {3,S} {5,S} -5 C 0 {1,S} {4,S} +1 O 0 {2,S} {5,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {1,S} C4H6O25 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} {5,S} -5 C 0 {1,S} {4,S} +1 O 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 C 0 {4,S} {1,S} C4H71-1 -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 1 {1,D} -4 C 0 {2,S} +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} C4H71-2 -1 C 1 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} C4H71-3 -1 C 0 {2,S} {3,D} -2 C 1 {1,S} {4,S} -3 C 0 {1,D} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} C4H71-4 -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 C 1 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} C4H72-2 -1 C 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 0 {3,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} C4H7O -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,D} -3 C 0 {1,S} -4 O 1 {1,S} -5 C 0 {2,D} - -C4H8-1 -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 1 {3,S} C4H8-2 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} C4H8O1-2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} -4 C 0 {1,S} {5,S} -5 C 0 {4,S} +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {1,S} {2,S} C4H8O1-3 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {4,S} -4 C 0 {2,S} {3,S} -5 C 0 {1,S} +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 0 {1,S} {3,S} C4H8O1-4 -1 C 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 O 0 {1,S} {4,S} +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {1,S} {4,S} C4H8O2-3 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {3,S} {5,S} -3 O 0 {1,S} {2,S} -4 C 0 {1,S} -5 C 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 0 {2,S} {3,S} C4H8OH-1 -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {4,S} -4 C 0 {3,S} -5 O 0 {2,S} +1 C 0 {2,S} {5,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {1,S} + +// C4H8OH-1 could also be +//1 C 1 {2,S} +//2 C 0 {1,S} {3,S} {5,S} +//3 C 0 {2,S} {4,S} +//4 C 0 {3,S} +//5 O 0 {2,S} C4H8OH-1O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {6,S} -3 C 0 {1,S} {5,S} -4 O 0 {1,S} {7,S} -5 C 0 {3,S} -6 O 0 {2,S} -7 O 1 {4,S} +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {1,S} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} + +// C4H8OH-1O2 could also be +//1 C 0 {2,S} {6,S} +//2 C 0 {1,S} {3,S} {5,S} +//3 C 0 {2,S} {4,S} +//4 C 0 {3,S} +//5 O 0 {2,S} +//6 O 0 {1,S} {7,S} +//7 O 1 {6,S} C4H8OH-2 -1 C 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,S} -5 C 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} C4H8OH-2O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 0 {2,S} -7 O 1 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} +5 O 0 {2,S} +6 O 0 {3,S} {7,S} +7 O 1 {6,S} C4H8OOH1-1 -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 C 0 {4,S} {6,S} -6 C 0 {5,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 0 {5,S} C4H8OOH1-2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} {6,S} -5 O 0 {3,S} -6 C 0 {4,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 0 {5,S} C4H8OOH1-2O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {6,S} -4 O 0 {1,S} {7,S} -5 O 0 {2,S} {8,S} -6 C 0 {3,S} -7 O 1 {4,S} -8 O 0 {5,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {7,S} +5 C 0 {4,S} {6,S} +6 C 0 {5,S} +7 O 0 {4,S} {8,S} +8 O 1 {7,S} C4H8OOH1-3 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 1 {2,S} {6,S} -5 O 0 {3,S} -6 C 0 {4,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 1 {4,S} {6,S} +6 C 0 {5,S} C4H8OOH1-3O2 -1 C 0 {2,S} {4,S} {6,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {5,S} -4 O 0 {1,S} {7,S} -5 O 0 {3,S} {8,S} -6 C 0 {1,S} -7 O 1 {4,S} -8 O 0 {5,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} {7,S} +6 C 0 {5,S} +7 O 0 {5,S} {8,S} +8 O 1 {7,S} C4H8OOH1-4 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} {6,S} -5 O 0 {3,S} -6 C 1 {4,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 1 {5,S} C4H8OOH1-4O2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 C 0 {2,S} {6,S} -5 O 0 {3,S} {7,S} -6 O 0 {4,S} {8,S} -7 O 0 {5,S} -8 O 1 {6,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 0 {5,S} {7,S} +7 O 0 {6,S} {8,S} +8 O 1 {7,S} C4H8OOH2-1 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 1 {1,S} -5 C 0 {2,S} -6 O 0 {3,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} C4H8OOH2-1O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {6,S} -4 O 0 {1,S} {7,S} -5 O 0 {2,S} {8,S} -6 C 0 {3,S} -7 O 0 {4,S} -8 O 1 {5,S} +1 C 0 {2,S} {7,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} +7 O 0 {1,S} {8,S} +8 O 1 {7,S} C4H8OOH2-2 -1 C 0 {2,S} -2 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} C4H8OOH2-3 -1 C 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} C4H8OOH2-3O2 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} {6,S} -3 O 0 {1,S} {7,S} -4 O 0 {2,S} {8,S} -5 C 0 {1,S} -6 C 0 {2,S} -7 O 0 {3,S} -8 O 1 {4,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} {7,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} +7 O 0 {3,S} {8,S} +8 O 1 {7,S} C4H8OOH2-4 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 C 1 {2,S} -6 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} C4H8OOH2-4O2 -1 C 0 {2,S} {4,S} {6,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {5,S} -4 O 0 {1,S} {7,S} -5 O 0 {3,S} {8,S} -6 C 0 {1,S} -7 O 0 {4,S} -8 O 1 {5,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {7,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} +7 O 0 {4,S} {8,S} +8 O 1 {7,S} C6H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 C 0 {1,S} {5,T} -4 C 0 {2,S} {6,T} -5 C 0 {3,T} -6 C 0 {4,T} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} {5,S} +5 C 0 {4,S} {6,T} +6 C 0 {5,T} C6H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {5,T} -4 C 0 {2,S} {6,T} -5 C 0 {3,T} -6 C 0 {4,T} - -CC3H4 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,D} -3 C 0 {1,S} {2,D} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 1 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 C 0 {4,S} {6,T} +6 C 0 {5,T} CC4H8O -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {4,S} -4 O 0 {2,S} {3,S} -5 C 0 {1,S} - -CH -1 C 3 - -CH2 -1 C 2T +1 O 0 {4,S} {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} {1,S} +5 C 0 {3,S} -CH2(S) -1 C 2S - -CH2CCH2OH -1 C 1 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 O 0 {2,S} +C-C6H4 +1 C 0 {6,T} {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {6,S} +6 C 0 {5,S} {1,T} CH2CH2CHO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 1 {1,S} -4 O 0 {2,D} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} CH2CH2COCH3 -1 C 0 {2,S} {3,S} {4,D} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,D} -5 C 1 {2,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,D} +4 C 0 {3,S} +5 O 0 {3,D} CH2CHCHCHO -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {5,D} -4 C 1 {2,S} -5 O 0 {3,D} - -CH2CHO -1 C 0 {2,S} {3,D} -2 C 1 {1,S} -3 O 0 {1,D} +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} CH2CHOOHCOCH3 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 1 {1,S} -5 C 0 {2,S} -6 O 0 {2,D} -7 O 0 {3,S} - -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} - -CH2O -1 C 0 {2,D} -2 O 0 {1,D} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} {5,D} +4 C 0 {3,S} +5 O 0 {3,D} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} CH2O2H -1 C 1 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} CH2OC*OOOH -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,D} -5 C 1 {2,S} -6 O 0 {3,S} - -CH2OCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 1 {2,S} -5 O 0 {3,S} - -CH2OCHO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 1 {1,S} -4 O 0 {2,D} - -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} - -CH3 -1 C 1 +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} CH3CHCHCHO -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} CH3CHCHCO -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 1 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} - -CH3CHCO -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} CH3CHCOCH3 -1 C 0 {2,S} {3,S} {4,D} -2 C 1 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,D} -5 C 0 {2,S} - -CH3CHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} -3 O 0 {1,D} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,D} +4 C 0 {3,S} +5 O 0 {3,D} CH3CHOOCOCH3 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 0 {2,D} -7 O 1 {3,S} - -CH3CO -1 C 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} - -CH3CO2 -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} -3 O 0 {1,D} -4 O 1 {1,S} - -CH3CO3 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,D} -3 O 0 {2,S} {5,S} -4 O 0 {2,D} -5 O 1 {3,S} - -CH3CO3H -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,D} -5 O 0 {2,S} - -CH3COCH2 -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 0 {1,S} -4 C 1 {1,S} - -CH3COCH2O -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,D} -4 C 0 {1,S} -5 O 1 {2,S} - -CH3COCH2O2 -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 C 0 {1,S} -6 O 1 {3,S} - -CH3COCH2O2H -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 C 0 {1,S} -6 O 0 {3,S} - -CH3COCH3 -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 0 {1,S} -4 C 0 {1,S} - -CH3O -1 C 0 {2,S} -2 O 1 {1,S} - -CH3O2 -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} - -CH3O2H -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} {5,D} +4 C 0 {3,S} +5 O 0 {3,D} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} CH3OC*OO -1 C 0 {3,S} -2 C 0 {3,S} {4,D} {5,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 O 1 {2,S} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 1 {3,S} CH3OC*OOO -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,D} -5 C 0 {2,S} -6 O 1 {3,S} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {6,S} +6 O 1 {5,S} CH3OC*OOOH -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,D} -5 C 0 {2,S} -6 O 0 {3,S} - -CH3OCH2 -1 C 0 {3,S} -2 C 1 {3,S} -3 O 0 {1,S} {2,S} - -CH3OCH2O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 1 {2,S} - -CH3OCH2O2 -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 1 {3,S} - -CH3OCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 0 {3,S} - -CH3OCH3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} - -CH3OCHO -1 C 0 {3,S} -2 C 0 {3,S} {4,D} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} - -CH3OCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} - -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} - -CH4 -1 C 0 - -CHOOCO -1 C 0 {2,S} {4,D} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} - -CO -1 C 2T {2,D} -2 O 0 {1,D} - -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} CYOCH2OC*O -1 C 0 {2,S} {3,S} {5,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {4,S} -4 C 0 {2,S} {3,S} -5 O 0 {1,D} - -EF -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} - -EFF -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 1 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} - -EFP -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 1 {2,S} -5 O 0 {3,D} - -EFS -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} - -H -1 H 1 - -H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 O 0 {4,S} {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {1,S} {5,D} +5 O 0 {4,D} +// MRH is not 100% certain about the identity of this species H2C4O -1 C 0 {2,D} {3,D} -2 C 0 {1,D} {4,D} -3 C 0 {1,D} {5,D} -4 C 0 {2,D} -5 O 0 {3,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} {4,D} +4 C 0 {3,D} {5,D} +5 O 0 {4,D} H2CC -1 C 0 {2,D} -2 C 2S {1,D} - -H2O -1 O 0 - -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} - -HCCO -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 O 0 {1,D} - -HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} -3 O 0 {1,S} - -HCO -1 C 1 {2,D} -2 O 0 {1,D} - -HCOOH -1 C 0 {2,S} {3,D} -2 O 0 {1,S} -3 O 0 {1,D} - -HO2 -1 O 0 {2,S} -2 O 1 {1,S} - -HO2CH2OCHO -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} {6,D} -5 O 0 {3,S} -6 O 0 {4,D} - -HO2CHO -1 C 0 {2,S} {4,D} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} -4 O 0 {1,D} - -HOC3H6O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 O 0 {2,S} -6 O 1 {3,S} - -HOCH2O -1 C 0 {2,S} {3,S} -2 O 0 {1,S} -3 O 1 {1,S} - -HOCH2O2 -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} -4 O 1 {2,S} - -HOCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} -4 O 0 {2,S} - -HOCH2OCO -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} - -HOOCH2OC*O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 1 {1,S} {5,D} -4 O 0 {2,S} {6,S} -5 O 0 {3,D} -6 O 0 {4,S} +1 C 0 {2,D} +2 C 2 {1,D} HOOCH2OC*OOO -1 C 0 {2,S} {4,S} {6,D} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {5,S} -4 O 0 {1,S} {7,S} -5 O 0 {3,S} {8,S} -6 O 0 {1,D} -7 O 1 {4,S} -8 O 0 {5,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 C 0 {4,S} {6,D} {7,S} +6 O 0 {5,D} +7 O 0 {5,S} {8,S} +8 O 1 {7,S} IC3H5CHO -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,D} -3 C 0 {1,D} -4 C 0 {1,S} -5 O 0 {2,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} IC3H5CO -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,D} -3 C 0 {1,D} -4 C 0 {1,S} -5 O 0 {2,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 1 {2,S} {5,D} +5 O 0 {4,D} IC3H5O2HCHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 1 {1,S} -5 C 0 {1,S} -6 O 0 {2,D} -7 O 0 {3,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} {6,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} IC3H5OH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 C 0 {1,S} -4 O 0 {1,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} IC3H6CHO -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,D} -3 C 1 {1,S} -4 C 0 {1,S} -5 O 0 {2,D} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} IC3H6CO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,D} - -IC3H7 -1 C 1 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,D} +3 C 0 {2,S} +4 C 0 {2,D} {5,D} +5 O 0 {4,D} IC3H7CHO -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} IC3H7CO -1 C 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,D} - -IC3H7O -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 O 1 {1,S} - -IC3H7O2 -1 C 0 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 1 {2,S} - -IC3H7O2H -1 C 0 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 1 {2,S} {5,D} +5 O 0 {4,D} IC4H10 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} IC4H6OH -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,D} -4 C 1 {1,S} -5 O 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 1 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} IC4H7 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 C 1 {1,S} -4 C 0 {1,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 1 {2,S} +4 C 0 {2,S} IC4H7O -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,D} -4 C 0 {1,S} -5 O 1 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 1 {4,S} IC4H7OH -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,D} -4 C 0 {1,S} -5 O 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} IC4H7OOH -1 C 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} -4 C 0 {2,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} IC4H8 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 C 0 {1,S} -4 C 0 {1,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} +// MRH is not 100% certain of this species IC4H8O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {1,S} {2,S} -4 C 0 {1,S} -5 C 0 {1,S} +1 O 0 {3,S} {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {1,S} {4,S} {5,S} +4 C 0 {3,S} +5 C 0 {3,S} IC4H8O2H-I -1 C 0 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 C 0 {1,S} -5 C 1 {1,S} -6 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 1 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} IC4H8O2H-T -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {3,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} IC4H8OH -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} +1 C 0 {2,S} {5,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} +5 O 0 {1,S} + +//IC4H8OH could also be +//1 C 1 {2,S} +//2 C 0 {1,S} {3,S} {4,S} {5,S} +//3 C 0 {2,S} +//4 C 0 {2,S} +//5 O 0 {2,S} IC4H8OOH-IO2 -1 C 0 {2,S} {3,S} {6,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {4,S} -4 O 0 {3,S} {7,S} -5 O 0 {2,S} {8,S} -6 C 0 {1,S} -7 O 0 {4,S} -8 O 1 {5,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {7,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} +7 O 0 {3,S} {8,S} +8 O 1 {7,S} IC4H8OOH-TO2 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {7,S} -4 O 0 {2,S} {8,S} -5 C 0 {1,S} -6 C 0 {1,S} -7 O 1 {3,S} -8 O 0 {4,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {7,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} +7 O 0 {2,S} {8,S} +8 O 1 {7,S} IC4H9 -1 C 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} +1 C 0 {2,S} {3,S} {4,S} +2 C 1 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} IC4H9O -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 1 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 1 {4,S} IC4H9O2 -1 C 0 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 1 {3,S} +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 0 {2,S} {6,S} +6 O 1 {5,S} IC4H9O2H -1 C 0 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {3,S} - +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} + +// MRH is not 100% certain of this +// Perhaps the reaction IC4KETII = CH2O+C2H5CO+OH should be ... +// IC4KETII = CH2O+CH3CHCHO+OH (mechanism does not have CH3CHCHO) +// Based on nomenclature of IC4KETIT, MRH is confident +// this species definition is correct, and reaction in mechanism is incorrect. IC4KETII -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {6,D} -4 O 0 {2,S} {7,S} -5 C 0 {1,S} -6 O 0 {3,D} -7 O 0 {4,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {5,S} +4 C 0 {2,S} {7,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} +7 O 0 {4,D} IC4KETIT -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,D} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {3,S} -7 O 0 {2,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 C 0 {2,S} {7,D} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} +7 O 0 {4,D} IO2C4H8OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {2,S} -7 O 1 {3,S} +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {4,S} {6,S} +3 C 0 {2,S} +4 C 0 {2,S} +5 O 0 {1,S} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} + +//IO2C4H8OH could also be +//1 C 0 {2,S} {6,S} +//2 C 0 {1,S} {3,S} {4,S} {5,S} +//3 C 0 {2,S} +//4 C 0 {2,S} +//5 O 0 {2,S} +//6 O 0 {1,S} {7,S} +//7 O 1 {6,S} L-C6H4 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {5,T} -4 C 0 {2,S} {6,T} -5 C 0 {3,T} -6 C 0 {4,T} - -ME -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,D} -5 C 0 {2,S} - -ME2J -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 C 1 {1,S} -4 O 0 {1,D} -5 C 0 {2,S} - -MEMJ -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,D} -5 C 1 {2,S} - -NC3H7 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} -3 C 0 {1,S} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 C 0 {4,S} {6,T} +6 C 0 {5,T} NC3H7CHO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} NC3H7CO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 1 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} - -NC3H7O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 1 {2,S} - -NC3H7O2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 1 {3,S} - -NC3H7O2H -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} NC4KET12 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {6,D} -3 C 0 {1,S} {5,S} -4 O 0 {1,S} {7,S} -5 C 0 {3,S} -6 O 0 {2,D} -7 O 0 {4,S} +1 C 0 {2,S} {5,D} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {1,D} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} NC4KET13 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 C 0 {2,S} {7,D} -5 C 0 {1,S} -6 O 0 {3,S} -7 O 0 {4,D} +1 C 0 {2,S} {5,D} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} +5 O 0 {1,D} +6 O 0 {3,S} {7,S} +7 O 0 {6,S} NC4KET14 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 C 0 {2,S} {6,D} -5 O 0 {3,S} {7,S} -6 O 0 {4,D} -7 O 0 {5,S} +1 C 0 {2,S} {5,D} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {6,S} +5 O 0 {1,D} +6 O 0 {4,S} {7,S} +7 O 0 {6,S} NC4KET21 -1 C 0 {2,S} {3,S} {5,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {6,S} -4 O 0 {2,S} {7,S} -5 O 0 {1,D} -6 C 0 {3,S} -7 O 0 {4,S} +1 C 0 {2,S} {6,S} +2 C 0 {1,S} {3,S} {5,D} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,D} +6 O 0 {1,S} {7,S} +7 O 0 {6,S} NC4KET23 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 0 {2,D} -7 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,D} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} +5 O 0 {2,D} +6 O 0 {3,S} {7,S} +7 O 0 {6,S} NC4KET24 -1 C 0 {2,S} {5,S} {6,D} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {7,S} -5 C 0 {1,S} -6 O 0 {1,D} -7 O 0 {4,S} - -O -1 O 2T +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,D} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {6,S} +5 O 0 {2,D} +6 O 0 {4,S} {7,S} +7 O 0 {6,S} O*CHOC*OOOH -1 C 0 {2,S} {3,S} {5,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 C 0 {2,S} {7,D} -5 O 0 {1,D} -6 O 0 {3,S} -7 O 0 {4,D} - -O2 -1 O 1 {2,S} -2 O 1 {1,S} - -O2C2H4OH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 O 0 {2,S} -5 O 1 {3,S} +1 C 0 {2,S} {3,D} +2 O 0 {1,S} {4,S} +3 O 0 {1,D} +4 C 0 {2,S} {5,D} {6,S} +5 O 0 {4,D} +6 O 0 {4,S} {7,S} +7 O 0 {6,S} O2C4H8CHO -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {7,D} -4 O 0 {2,S} {8,S} -5 C 0 {1,S} -6 C 0 {1,S} -7 O 0 {3,D} -8 O 1 {4,S} - -O2CH2OCH2O2H -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {4,S} -4 O 0 {3,S} {6,S} -5 O 0 {2,S} {7,S} -6 O 0 {4,S} -7 O 1 {5,S} - -O2CHO -1 C 0 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {7,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 0 {1,S} {6,D} +6 O 0 {5,D} +7 O 0 {2,S} {8,S} +8 O 1 {7,S} O2HC4H8CO -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {4,S} -3 C 1 {1,S} {7,D} -4 O 0 {2,S} {8,S} -5 C 0 {1,S} -6 C 0 {1,S} -7 O 0 {3,D} -8 O 0 {4,S} - -OCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 1 {1,S} -4 O 0 {2,S} - -OCH2OCHO -1 C 0 {3,S} {4,S} -2 C 0 {3,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 1 {1,S} -5 O 0 {2,D} - -OCHO -1 C 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} - -OH -1 O 1 +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {7,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 1 {1,S} {6,D} +6 O 0 {5,D} +7 O 0 {2,S} {8,S} +8 O 0 {7,S} OOCH2OC*OOOH -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {8,S} -8 O 0 {7,S} - -OOCH2OCHO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 O 0 {2,S} {6,S} -5 O 0 {3,D} -6 O 1 {4,S} - -PC2H4OH -1 C 0 {2,S} {3,S} -2 C 1 {1,S} -3 O 0 {1,S} +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 C 0 {4,S} {6,D} {7,S} +6 O 0 {5,D} +7 O 0 {5,S} {8,S} +8 O 0 {7,S} PC4H9 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 1 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} PC4H9O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 1 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 1 {4,S} PC4H9O2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 O 0 {2,S} {6,S} -5 C 0 {3,S} -6 O 1 {4,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 1 {5,S} PC4H9O2H -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 O 0 {2,S} {6,S} -5 C 0 {3,S} -6 O 0 {4,S} - -SC2H4OH -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 O 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} SC3H5CHO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} {5,D} -4 C 0 {2,D} -5 O 0 {3,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} SC3H5CO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 1 {1,S} {5,D} -4 C 0 {2,D} -5 O 0 {3,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} SC4H9 -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} SC4H9O -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} -4 O 1 {1,S} -5 C 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 1 {2,S} SC4H9O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 1 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 1 {5,S} SC4H9O2H -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} TC3H6CHO -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,D} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} TC3H6O2CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {2,D} -7 O 1 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {6,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} TC3H6O2HCO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {2,D} -7 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {6,S} +3 C 0 {2,S} +4 C 1 {2,S} {5,D} +5 O 0 {4,D} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} TC3H6OCHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 1 {1,S} -6 O 0 {2,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {6,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} +6 O 1 {2,S} TC3H6OH -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 O 0 {1,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} TC3H6OHCHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {1,S} -6 O 0 {2,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 O 0 {2,S} +5 C 0 {2,S} {6,D} +6 O 0 {5,D} TC4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,D} -3 C 1 {1,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {2,D} +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 0 {1,S} {6,D} +6 O 0 {5,D} TC4H8O2H-I -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 1 {1,S} -6 O 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 C 1 {2,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} TC4H8OOH-IO2 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} -4 C 0 {2,S} {7,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 C 0 {2,S} {7,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} +7 O 0 {4,S} {8,S} +8 O 1 {7,S} TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} +1 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 1 {1,S} +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 1 {1,S} TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 1 {2,S} +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 0 {1,S} {6,S} +6 O 1 {5,S} TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {2,S} - +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 0 {1,S} {6,S} +6 O 0 {5,S} \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/pdepreactions.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/pdepreactions.txt index b8c9437aae..5724224136 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/pdepreactions.txt @@ -1,314 +1,637 @@ +// MRH + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -H2 + M <=> H + H + M 4.577e+19 -1.400 104380.00 0 0 0 -H2O/12.00/ H2/2.50/ HE/0.00/ CO2/3.80/ CO/1.90/ AR/0.00/ - -O + O + M <=> O2 + M 6.165e+09 -0.500 0.00 0 0 0 -H2O/12.00/ H2/2.50/ HE/0.00/ CO2/3.80/ CO/1.90/ AR/0.00/ - -O + H + M <=> OH + M 4.714e+12 -1.000 0.00 0 0 0 -H2O/12.00/ H2/2.50/ HE/0.75/ CO2/3.80/ CO/1.90/ AR/0.75/ - -H + OH + M <=> H2O + M 3.800e+16 -2.000 0.00 0 0 0 -H2O/12.00/ H2/2.50/ HE/0.38/ CO2/3.80/ CO/1.90/ AR/0.38/ - -H + O2 (+M) <=> HO2 (+M) 1.475e+06 0.600 0.00 0 0 0 -CO2/3.80/ H2/2.00/ O2/0.78/ H2O/11.00/ CO/1.90/ - LOW / 6.366e+14 -1.720 524.80/ - TROE / 0.8000 1e-30 1e+30/ - -H2O2 (+M) <=> OH + OH (+M) 2.951e+14 0.000 48430.00 0 0 0 -H2/2.50/ HE/0.64/ CO2/3.80/ CO/1.90/ AR/0.64/ H2O/12.00/ - LOW / 1.202e+17 0.000 45500.00/ - TROE / 0.5000 1e-30 1e+30/ - -CO + O (+M) <=> CO2 (+M) 1.800e+04 0.000 2384.00 0 0 0 -CO2/3.80/ AR/0.87/ H2/2.50/ CO/1.90/ H2O/12.00/ - LOW / 1.550e+18 -2.790 4191.00/ - -HCO + M <=> H + CO + M 4.748e+11 0.659 14874.00 0 0 0 -CO/1.90/ H2O/6.00/ H2/2.50/ CO2/3.80/ - -CH2O + M <=> HCO + H + M 3.300e+39 -6.300 99900.00 0 0 0 -CO2/3.80/ CO/1.90/ H2O/12.00/ AR/0.70/ H2/2.50/ - -CH2O + M <=> CO + H2 + M 3.100e+45 -8.000 97510.00 0 0 0 -AR/0.70/ CO/1.90/ H2O/12.00/ H2/2.50/ CO2/3.80/ - -CH3 + CH3 (+M) <=> C2H6 (+M) 2.277e+09 -0.690 174.86 0 0 0 -CO/2.00/ CO2/3.00/ H2O/5.00/ - LOW / 8.054e+25 -3.750 981.60/ - TROE / 0.0000 5.7e+02 0 1e+30/ - -CH3 + H (+M) <=> CH4 (+M) 1.270e+10 -0.630 383.00 0 0 0 -C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ - LOW / 2.477e+27 -4.760 2440.00/ - TROE / 0.7830 74 2.9e+03 7e+03/ - -CH3 + O2 (+M) <=> CH3O2 (+M) 1.006e+02 1.630 0.00 0 0 0 - LOW / 3.816e+25 -4.890 3432.00/ - TROE / 0.0450 8.8e+02 2.5e+09 1.8e+09/ - -OH + CH3 (+M) <=> CH3OH (+M) 2.790e+12 -1.430 1330.00 0 0 0 -CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 4.000e+30 -5.920 3140.00/ - TROE / 0.4120 2e+02 5.9e+03 6.4e+03/ - -H + CH2OH (+M) <=> CH3OH (+M) 1.055e+06 0.500 86.00 0 0 0 -H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ - LOW / 4.360e+25 -4.650 5080.00/ - TROE / 0.6000 1e+02 9e+04 1e+04/ - -H + CH3O (+M) <=> CH3OH (+M) 2.430e+06 0.515 50.00 0 0 0 -C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ - LOW / 4.660e+35 -7.440 14080.00/ - TROE / 0.7000 1e+02 9e+04 1e+04/ - -CH2(S) + H2O (+M) <=> CH3OH (+M) 4.820e+11 -1.160 1145.00 0 0 0 -CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ - LOW / 1.880e+32 -6.360 5040.00/ - TROE / 0.6027 2.1e+02 3.9e+03 1e+04/ - -CH2 + H (+M) <=> CH3 (+M) 2.500e+10 -0.800 0.00 0 0 0 -AR/0.70/ CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ - LOW / 3.200e+21 -3.140 1230.00/ - TROE / 0.6800 78 2e+03 5.6e+03/ - -CH2 + CO (+M) <=> CH2CO (+M) 8.100e+05 0.500 4510.00 0 0 0 -AR/0.70/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ - LOW / 2.690e+27 -5.110 7095.00/ - TROE / 0.5907 2.8e+02 1.2e+03 5.2e+03/ - -CH2(S) + M <=> CH2 + M 9.000e+12 0.000 600.00 0 0 0 -CO/0.00/ H2O/0.00/ CO2/0.00/ AR/0.00/ - -C2H5 + H (+M) <=> C2H6 (+M) 5.210e+11 -0.990 1580.00 0 0 0 -H2/2.00/ HE/0.70/ CH4/2.00/ AR/0.70/ CO/1.50/ CO2/2.00/ C2H6/3.00/ H2O/6.00/ - LOW / 1.990e+35 -7.080 6685.00/ - TROE / 0.8420 1.2e+02 2.2e+03 6.9e+03/ - -H + C2H4 (+M) <=> C2H5 (+M) 8.100e+05 0.454 1820.00 0 0 0 -H2O/6.00/ HE/0.70/ CH4/2.00/ AR/0.70/ CO/1.50/ CO2/2.00/ C2H6/3.00/ H2/2.00/ - LOW / 9.000e+35 -7.620 6970.00/ - TROE / 0.9753 2.1e+02 9.8e+02 4.4e+03/ - -CH3CO (+M) <=> CH3 + CO (+M) 3.000e+12 0.000 16720.00 0 0 0 - LOW / 1.200e+15 0.000 12518.00/ - -C2H3 + H (+M) <=> C2H4 (+M) 1.360e+08 0.170 660.00 0 0 0 -H2/2.00/ H2O/6.00/ HE/0.70/ AR/0.70/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ - LOW / 1.400e+24 -3.860 3320.00/ - TROE / 0.7820 2.1e+02 2.7e+03 6.1e+03/ - -C2H4 (+M) <=> C2H2 + H2 (+M) 8.000e+12 0.440 88770.00 0 0 0 -HE/0.70/ AR/0.70/ CH4/2.00/ CO/1.50/ H2O/6.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ - LOW / 1.580e+51 -9.300 97800.00/ - TROE / 0.7350 1.8e+02 1e+03 5.4e+03/ - -C2H2 + H (+M) <=> C2H3 (+M) 5.600e+06 0.000 2400.00 0 0 0 -HE/0.70/ AR/0.70/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ - LOW / 3.800e+34 -7.270 7220.00/ - TROE / 0.7510 98 1.3e+03 4.2e+03/ - -C2H + H (+M) <=> C2H2 (+M) 1.000e+11 0.000 0.00 0 0 0 -CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ HE/0.70/ CH4/2.00/ - LOW / 3.750e+27 -4.800 1900.00/ - TROE / 0.6460 1.3e+02 1.3e+03 5.6e+03/ - -C2H5OH (+M) <=> CH2OH + CH3 (+M) 5.710e+23 -1.680 94400.00 0 0 0 -CO/2.00/ H2O/5.00/ H2/2.00/ CO2/3.00/ - LOW / 3.110e+85 -18.840 113100.00/ - TROE / 0.5000 5.5e+02 8.2e+02 6.1e+03/ - -C2H5OH (+M) <=> C2H5 + OH (+M) 2.400e+23 -1.620 99540.00 0 0 0 -CO/2.00/ H2O/5.00/ H2/2.00/ CO2/3.00/ - LOW / 5.110e+85 -18.800 118770.00/ - TROE / 0.5000 6.5e+02 8e+02 1e+15/ - -C2H5OH (+M) <=> C2H4 + H2O (+M) 2.790e+13 0.090 66140.00 0 0 0 -H2O/5.00/ - LOW / 2.570e+83 -18.850 86453.00/ - TROE / 0.7000 3.5e+02 8e+02 3.8e+03/ - -C2H5OH (+M) <=> CH3CHO + H2 (+M) 7.240e+11 0.100 91010.00 0 0 0 -H2O/5.00/ - LOW / 4.460e+87 -19.420 115580.00/ - TROE / 0.9000 9e+02 1.1e+03 3.5e+03/ - -CH3COCH3 (+M) <=> CH3CO + CH3 (+M) 7.108e+21 -1.570 84680.00 0 0 0 - LOW / 7.013e+89 -20.380 107150.00/ - TROE / 0.8630 1e+10 4.2e+02 3.3e+09/ - -CH3OCH3 (+M) <=> CH3 + CH3O (+M) 4.848e+21 -1.560 83130.00 0 0 0 - LOW / 1.118e+71 -14.530 100430.00/ - TROE / 0.8430 9.5e+09 5.6e+02 6.7e+09/ - -C3H8 (+M) <=> CH3 + C2H5 (+M) 1.290e+37 -5.840 97380.00 0 0 0 -HE/0.70/ AR/0.70/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ - LOW / 5.640e+74 -15.740 98714.00/ - TROE / 0.3100 50 3e+03 9e+03/ - -C3H5-A + H (+M) <=> C3H6 (+M) 2.000e+08 0.000 0.00 0 0 0 -CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ - LOW / 1.330e+54 -12.000 5967.80/ - TROE / 0.0200 1.1e+03 1.1e+03 6.9e+03/ - -C2H3 + CH3 (+M) <=> C3H6 (+M) 2.500e+07 0.000 0.00 0 0 0 -CO/1.50/ CO2/2.00/ C2H6/3.00/ C2H4/3.00/ H2/2.00/ C2H2/3.00/ H2O/6.00/ CH4/2.00/ AR/0.70/ - LOW / 4.270e+52 -11.940 9769.80/ - TROE / 0.1750 1.3e+03 6e+04 1e+04/ - -C3H6 + H (+M) <=> C2H4 + CH3 (+M) PLOG / 0.101325 8.800e+10 -1.050 6461.00 / - PLOG / 1.01325 8.000e+15 -2.390 11180.00 / - PLOG / 10.1325 3.300e+18 -3.040 15610.00 / - -C3H5-A + OH (+M) <=> C2H3CHO + H + H (+M) PLOG / 0.101325 5.300e+31 -6.710 29306.00 / - PLOG / 1.01325 4.200e+26 -5.160 30126.00 / - PLOG / 10.1325 1.600e+14 -1.560 26330.00 / - -C3H5-A + O2 (+M) <=> C3H4-A + HO2 (+M) PLOG / 1.01325 4.990e+09 -1.400 22428.00 / - PLOG / 10.1325 2.180e+15 -2.850 30755.00 / - -C3H5-A + O2 (+M) <=> CH3CO + CH2O (+M) PLOG / 1.01325 1.190e+09 -1.010 20128.00 / - PLOG / 10.1325 7.140e+09 -1.210 21046.00 / - -C3H5-A + O2 (+M) <=> C2H3CHO + OH (+M) PLOG / 1.01325 1.820e+07 -0.410 22859.00 / - PLOG / 10.1325 2.470e+07 -0.450 23017.00 / - -C3H5-A (+M) <=> C3H5-T (+M) PLOG / 1.01325 7.060e+56 -14.080 75868.00 / - PLOG / 2.0265 4.800e+55 -13.590 75949.00 / - PLOG / 5.06625 4.860e+53 -12.810 75883.00 / - -C3H5-A (+M) <=> C3H5-S (+M) PLOG / 1.01325 5.000e+51 -13.020 73300.00 / - PLOG / 10.1325 9.700e+48 -11.730 73700.00 / - PLOG / 101.325 4.860e+44 -9.840 73400.00 / - -C2H2 + CH3 (+M) <=> C3H5-A (+M) PLOG / 1.01325 2.680e+47 -12.820 35730.00 / - PLOG / 2.0265 3.640e+46 -12.460 36127.00 / - PLOG / 5.06625 1.040e+45 -11.890 36476.00 / - -C2H2 + CH3 (+M) <=> C3H5-S (+M) PLOG / 1.01325 3.200e+29 -7.760 13300.00 / - PLOG / 10.1325 2.400e+32 -8.210 17100.00 / - PLOG / 101.325 1.400e+33 -8.060 20200.00 / - -C2H2 + CH3 (+M) <=> C3H5-T (+M) PLOG / 1.01325 4.990e+16 -4.390 18850.00 / - PLOG / 2.0265 6.000e+17 -4.600 19571.00 / - PLOG / 5.06625 7.310e+19 -5.060 21150.00 / - -C3H5-T (+M) <=> C3H5-S (+M) PLOG / 1.01325 1.500e+48 -12.710 53900.00 / - PLOG / 10.1325 5.100e+52 -13.370 57200.00 / - PLOG / 101.325 5.800e+51 -12.430 59200.00 / - -C2H2 + CH3 (+M) <=> C3H4-A + H (+M) PLOG / 1.01325 5.140e+03 0.860 22153.00 / - PLOG / 2.0265 1.330e+04 0.750 22811.00 / - PLOG / 5.06625 9.200e+04 0.540 23950.00 / - -C3H4-A + H (+M) <=> C3H5-S (+M) PLOG / 1.01325 5.400e+23 -6.090 16300.00 / - PLOG / 10.1325 2.600e+25 -6.230 18700.00 / - PLOG / 101.325 3.200e+25 -5.880 21500.00 / - -C3H4-A + H (+M) <=> C3H5-T (+M) PLOG / 1.01325 9.460e+36 -9.430 11190.00 / - PLOG / 2.0265 8.470e+37 -9.590 12462.00 / - PLOG / 5.06625 6.980e+38 -9.700 14032.00 / - -C3H4-A + H (+M) <=> C3H5-A (+M) PLOG / 1.01325 1.520e+53 -13.540 26949.00 / - PLOG / 2.0265 3.780e+51 -12.980 26785.00 / - PLOG / 5.06625 7.340e+48 -12.090 26187.00 / - -C3H4-P (+M) <=> CC3H4 (+M) PLOG / 0.4053 2.840e+45 -10.450 69284.00 / - PLOG / 1.01325 1.200e+44 -9.920 69250.00 / - PLOG / 2.0265 5.470e+42 -9.430 69089.00 / - PLOG / 5.06625 3.920e+40 -8.690 68706.00 / - -C3H4-P (+M) <=> C3H4-A (+M) PLOG / 0.4053 5.810e+62 -14.630 91211.00 / - PLOG / 1.01325 5.150e+60 -13.930 91117.00 / - PLOG / 2.0265 7.640e+59 -13.590 91817.00 / - PLOG / 5.06625 3.120e+58 -13.070 92680.00 / - -C3H4-P + H (+M) <=> C3H4-A + H (+M) PLOG / 1.01325 6.270e+11 -0.910 10079.00 / - PLOG / 2.0265 1.500e+12 -1.000 10756.00 / - PLOG / 5.06625 1.930e+12 -1.010 11523.00 / - -C3H4-P + H (+M) <=> C3H5-T (+M) PLOG / 1.01325 1.660e+41 -10.580 13690.00 / - PLOG / 2.0265 5.040e+41 -10.610 14707.00 / - PLOG / 5.06625 9.620e+41 -10.550 15910.00 / - -C3H4-P + H (+M) <=> C3H5-S (+M) PLOG / 1.01325 5.500e+22 -5.740 4300.00 / - PLOG / 10.1325 1.000e+28 -6.880 8900.00 / - PLOG / 101.325 9.700e+31 -7.630 13800.00 / - -C3H4-P + H (+M) <=> C3H5-A (+M) PLOG / 1.01325 4.910e+54 -14.370 31644.00 / - PLOG / 2.0265 3.040e+54 -14.190 32642.00 / - PLOG / 5.06625 9.020e+53 -13.890 33953.00 / - -C2H2 + CH3 (+M) <=> C3H4-P + H (+M) PLOG / 1.01325 2.560e+03 1.100 13644.00 / - PLOG / 2.0265 2.070e+04 0.850 14415.00 / - PLOG / 5.06625 2.510e+05 0.560 15453.00 / - -CC3H4 (+M) <=> C3H4-A (+M) PLOG / 0.4053 7.590e+40 -9.070 48831.00 / - PLOG / 1.01325 4.890e+41 -9.170 49594.00 / - PLOG / 2.0265 8.810e+41 -9.150 50073.00 / - PLOG / 5.06625 4.330e+41 -8.930 50475.00 / - PLOG / 1013.25 1.980e+12 0.560 42240.00 / - -C3H3 + CH3 (+M) <=> C4H612 (+M) 1.500e+06 0.000 0.00 0 0 0 -CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ - LOW / 2.600e+51 -11.940 9770.00/ - TROE / 0.1750 1.3e+03 6e+04 9.8e+03/ - -C4H10 (+M) <=> C2H5 + C2H5 (+M) 2.720e+15 0.000 75610.00 0 0 0 - LOW / 4.720e+18 0.000 49576.00/ - TROE / 0.7200 1.5e+03 1e-10 1e+10/ - -C4H10 (+M) <=> NC3H7 + CH3 (+M) 4.280e+14 0.000 69900.00 0 0 0 - LOW / 5.340e+17 0.000 42959.00/ - TROE / 0.7200 1.5e+03 1e-10 1e+10/ - -C4H6 + H (+M) <=> C2H4 + C2H3 (+M) PLOG / 1.01325 1.460e+24 -4.340 21647.00 / - PLOG / 10.1325 5.450e+24 -4.510 21877.00 / - -C4H71-4 (+M) <=> C4H6 + H (+M) PLOG / 1.01325 2.480e+53 -12.300 52000.00 / - PLOG / 10.1325 1.850e+48 -10.500 51770.00 / - -H2CC + C2H2 (+M) <=> C4H4 (+M) 3.500e-01 2.055 -2400.00 0 0 0 -H2/2.00/ H2O/6.00/ C2H2/3.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ C2H4/3.00/ - LOW / 1.400e+54 -12.599 7417.00/ - TROE / 0.9800 56 5.8e+02 4.2e+03/ - -IC4H10 (+M) <=> CH3 + IC3H7 (+M) 4.830e+16 0.000 79900.00 0 0 0 - LOW / 2.410e+19 0.000 52576.00/ - TROE / 0.2500 7.5e+02 1e-10 1e+10/ - -CH3OCHO (+M) <=> CH3OH + CO (+M) 2.000e+13 0.000 60000.00 0 0 0 -HE/1.20/ O2/1.10/ CO2/5.40/ CO/2.70/ H2O/6.00/ H2/3.00/ - LOW / 2.400e+59 -11.800 71400.00/ - TROE / 0.2399 5.6e+02 8.3e+09 8.2e+09/ - -CH3OCHO (+M) <=> CH4 + CO2 (+M) 1.500e+12 0.000 59700.00 0 0 0 -H2/3.00/ HE/1.20/ O2/1.10/ CO2/5.40/ CO/2.70/ H2O/6.00/ - LOW / 5.630e+61 -12.790 71100.00/ - TROE / 0.1794 3.6e+02 9.9e+09 3.3e+09/ - -CH3OCHO (+M) <=> CH2O + CH2O (+M) 1.000e+12 0.000 60500.00 0 0 0 -CO2/5.40/ CO/2.70/ H2O/6.00/ H2/3.00/ HE/1.20/ O2/1.10/ - LOW / 1.550e+57 -11.570 71700.00/ - TROE / 0.7807 6.5e+09 6.2e+02 6.7e+09/ - -CH3OCHO (+M) <=> CH3 + OCHO (+M) 2.170e+24 -2.401 92600.00 0 0 0 -CO/2.70/ H2O/6.00/ H2/3.00/ HE/1.20/ O2/1.10/ CO2/5.40/ - LOW / 5.710e+47 -8.430 98490.00/ - TROE / 0.0000 4.7e+03 9.3e+09 1.8e+09/ - -CH3OCHO (+M) <=> CH3O + HCO (+M) 4.180e+16 0.000 97000.00 0 0 0 -H2/3.00/ HE/1.20/ O2/1.10/ CO2/5.40/ CO/2.70/ H2O/6.00/ - LOW / 5.270e+63 -12.320 109180.00/ - TROE / 0.8938 7.5e+09 6.5e+02 6.7e+08/ - -C3H5-A + CH3 (+M) <=> C4H8-1 (+M) 1.000e+08 -0.320 -262.30 0 0 0 -C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ - LOW / 3.910e+54 -12.810 6250.00/ - TROE / 0.1040 1.6e+03 6e+04 6.1e+03/ +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +H2+M = H+H+M 4.577E+19 -1.40 1.0438E+05 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + CO/1.9/ CO2/3.8/ + AR/0.0/ HE/0.0/ + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +//H2+AR = H+H+AR 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 +//H2+HE = H+H+HE 5.840E+18 -1.10 1.0438E+05 0.0 0.0 0.0 + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +O+O+M = O2+M 6.165E+15 -0.50 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.0/ HE/0.0/ + CO/1.9/ CO2/3.8/ + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +//O+O+AR = O2+AR 1.886E+13 0.00 -1.788E+03 0.0 0.0 0.0 +//O+O+HE = O2+HE 1.886E+13 0.00 -1.788E+03 0.0 0.0 0.0 + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +O+H+M = OH+M 4.714E+18 -1.00 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.75/ HE/0.75/ + CO/1.9/ CO2/3.8/ + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +// H+OH+M = H2O+M 2.212E+22 -2.00 0.000E+00 +H+OH+M = H2O+M 3.800E+22 -2.00 0.000E+00 0.0 0.0 0.0 + H2/2.5/ H2O/12/ + AR/0.38/ HE/0.38/ + CO/1.9/ CO2/3.8/ + +//FORMATION AND CONSUMPTION OF HO2 + +// COBOS ET AL., J. PHYS. CHEM. 89:342 (1985) FOR KINF +// MICHAEL, ET AL., J. PHYS. CHEM. A, 106:5297 (2002) FOR K0 + +//================================================================================= +// MAIN BATH GAS IS N2 (COMMENT THIS REACTION OTHERWISE) +// +H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 0.0 0.0 0.0 + LOW/6.366E+20 -1.72 5.248E+02/ + TROE/0.8 1E-30 1E+30/ + H2/2.0/ H2O/11./ O2/0.78/ CO/1.9/ CO2/3.8/ + + +//================================================================================= +// MAIN BATH GAS IS AR OR HE (COMMENT THIS REACTION OTHERWISE) +// +//H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00 +// LOW/9.042E+19 -1.50 4.922E+02/ +// TROE/0.5 1E-30 1E+30/ +// H2/3.0/ H2O/16/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ + +// BROUWER ET AL., J. CHEM. PHYS. 86:6171 (1987) FOR KINF +// WARNATZ, J. IN COMBUSTION CHEMISTRY (1984) FOR K0 +H2O2(+M) = OH+OH(+M) 2.951E+14 0.00 4.843E+04 0.0 0.0 0.0 + LOW/1.202E+17 0.00 4.550E+04/ + TROE/0.5 1E-30 1E+30/ + H2/2.5/ H2O/12/ + CO/1.9/ CO2/3.8/ + AR/0.64/ HE/0.64/ + +//WKM CONSTRUCTED BY MCHAOS +// TROE, 15TH SYMPOSIUM +CO+O(+M) = CO2(+M) 1.800E+10 0.00 2.384E+03 0.0 0.0 0.0 +// FIT OF WESTMORELAND, AICHE J., 1986, REL. TO N2 - TIM ADJUSTED FROM MTA'S +// RATE CONSTANT, WHICH WAS REL TO AR. + LOW/1.550E+24 -2.79 4.191E+03/ + H2/2.5/ H2O/12/ AR/0.87/ CO/1.9/ CO2/3.8/ + +// LEAST SQUARES FIT TO AVAILABLE EXPERIMENTAL RESULTS +HCO+M = H+CO+M 4.7485E+11 0.659 1.4874E+04 0.0 0.0 0.0 + H2/2.5/ H2O/6/ CO/1.9/ CO2/3.8/ + +//DIRECTION CHANGE +//OCHO+M = H+CO2+M 5.315E+14 -0.35 1.758E+04 +//REV/ 7.500E+13 0.00 2.900E+04 / +H+CO2+M = OCHO+M 7.500E+13 0.00 2.900E+04 0.0 0.0 0.0 + +// FRIEDRICHS ET AL., IJCK 2004, 36, 157 +CH2O + M = HCO + H + M 3.300E+39 -6.30 9.990E+04 0.0 0.0 0.0 + H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ AR/0.7/ + +CH2O + M = CO + H2 + M 3.100E+45 -8.00 9.751E+04 0.0 0.0 0.0 + H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ AR/0.7/ + +// --- USED IN LI ET AL. (IJCK, SUBMITTED) --- +// WALTER ET AL. 23RD SYMP. (INT.) COMBUST. P107 (1990) +// CH3+CH3(+M) = C2H6(+M) 9.214E+16 -1.17 6.358E+02 +// LOW/1.135E+36 -5.246 1.705E+03/ +// TROE/0.405 1120. 69.6 1.E+15/ +// H2/2/ H2O/5/ CO/2/ CO2/3/ + +// WANG ET AL., JPC A 107:11414 (2003) +CH3+CH3(+M) = C2H6(+M) 2.277E+15 -0.69 1.7486E+02 0.0 0.0 0.0 + LOW/8.054E+31 -3.75 9.816E+02/ + TROE/0.0 570.0 0.0 1.E+30/ + H2O/5/ CO/2/ CO2/3/ + +// GRI 1.2 +CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 3.830E+02 0.0 0.0 0.0 + LOW / 2.477E+33 -4.760 2440.00/ + TROE/ 0.7830 74.00 2941.00 6964.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN AND PITZ RATE EXPRESSIONS FOR CH3O2 SYSTEM. +CH3+O2(+M) = CH3O2(+M) 1.006E+08 1.63 0.000E+00 0.0 0.0 0.0 +////REV/ 7.282E+13 0.42 3.333E+04 / +LOW / 3.8160E+31 -4.8900E+00 3.4320E+03 / +TROE / 4.5000E-02 8.8010E+02 2.5000E+09 1.7860E+09 / //TROE FALL-OFF REACTION + +// CRIBB ET AL. COMBUST FLAME, 88:186 (1992) +CH2OH+M = CH2O+H+M 1.000E+14 0.00 2.510E+04 0.0 0.0 0.0 + +// PAGE ET AL., JPC, 93:4404 (1989) +CH3O+M = CH2O+H+M 8.300E+17 -1.20 1.550E+04 0.0 0.0 0.0 +//MC LIN + +// GRI-3.0 +OH+CH3(+M) = CH3OH(+M) 2.790E+18 -1.43 1.330E+03 0.0 0.0 0.0 + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + +H+CH2OH(+M) = CH3OH(+M) 1.055E+12 0.50 8.600E+01 0.0 0.0 0.0 + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + +H+CH3O(+M) = CH3OH(+M) 2.430E+12 0.515 5.000E+01 0.0 0.0 0.0 + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + +// GRI-3.0 +CH2(S)+H2O(+M) = CH3OH(+M) 4.820E+17 -1.16 1.145E+03 0.0 0.0 0.0 + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / + H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + +// GRI-1.2 +CH2+H(+M) = CH3(+M) 2.500E+16 -0.80 0.000E+00 0.0 0.0 0.0 + LOW / 3.200E+27 -3.140 1230.00/ + TROE/ 0.6800 78.00 1995.00 5590.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + +CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.50 4.510E+03 0.0 0.0 0.0 + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ 0.5907 275.00 1226.00 5185.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + + // N2 ASSUMED = AR +CH2(S)+M = CH2+M 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 + H2O/0.0/ CO/0.0/ CO2/0.0/ AR/0.0/ + +//CH2(S)+AR = CH2+AR 9.000E+12 0.00 6.000E+02 0.0 0.0 0.0 + +// USED ORIGINALLY IN JUAN LI'S PHD THESIS, UPDATED ABOVE IN THE CH3OH SECTION +// GRI-3.0 +// CH2(S)+H2O(+M) = CH3OH(+M) 2.000E+13 0.00 0.000E+00 +// LOW / 2.700E+38 -6.300 3100.00/ +// TROE/ 0.1507 134.00 2383.00 7265.00 / +// H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ +// + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H5+H(+M) = C2H6(+M) 5.210E+17 -0.99 1.580E+03 0.0 0.0 0.0 +LOW / 1.9900E+41 -7.0800E+00 6.6850E+03 / +TROE / 8.4200E-01 1.2500E+02 2.2190E+03 6.8820E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 (X 1.5 (WKM)) +H+C2H4(+M) = C2H5(+M) 8.100E+11 0.454 1820.00 0.0 0.0 0.0 + LOW / 9.000E+41 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +CH3CO(+M) = CH3+CO(+M) 3.000E+12 0.00 1.672E+04 0.0 0.0 0.0 +LOW / 1.2000E+15 0.0000E+00 1.2518E+04 / //LINDEMANN FALL-OFF REACTION + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN +//ANALOGY TO CH3CO=CH3+CO +CH3CO2+M = CH3+CO2+M 4.400E+15 0.00 1.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FRANK, P.; BHASKARAN, K.A.; JUST, TH. +//ACETYLENE OXIDATION: THE REACTION C2H2 + O AT HIGH TEMPERATURES +//SYMP. INT. COMBUST. PROC. 21, 885 (1988) +HCCO+M = CH+CO+M 6.500E+15 0.00 5.882E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN LITERATURE SEARCH +C2H3+H(+M) = C2H4(+M) 1.360E+14 0.17 6.600E+02 0.0 0.0 0.0 +LOW / 1.4000E+30 -3.8600E+00 3.3200E+03 / +TROE / 7.8200E-01 2.0750E+02 2.6630E+03 6.0950E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H4(+M) = C2H2+H2(+M) 8.000E+12 0.44 8.877E+04 0.0 0.0 0.0 +LOW / 1.5800E+51 -9.3000E+00 9.7800E+04 / +TROE / 7.3500E-01 1.8000E+02 1.0350E+03 5.4170E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H2+H(+M) = C2H3(+M) 5.600E+12 0.00 2.400E+03 0.0 0.0 0.0 +LOW / 3.8000E+40 -7.2700E+00 7.2200E+03 / +TROE / 7.5100E-01 9.8500E+01 1.3020E+03 4.1670E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H+H(+M) = C2H2(+M) 1.000E+17 0.00 0.000E+00 0.0 0.0 0.0 +LOW / 3.7500E+33 -4.8000E+00 1.9000E+03 / +TROE / 6.4600E-01 1.3200E+02 1.3150E+03 5.5660E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH(+M) = CH2OH+CH3(+M) 5.710E+23 -1.68 9.440E+04 0.0 0.0 0.0 +LOW / 3.1100E+85 -1.8840E+01 1.1310E+05 / +TROE / 5.0000E-01 5.5000E+02 8.2500E+02 6.1000E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/5/ CO/2/ CO2/3/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH(+M) = C2H5+OH(+M) 2.400E+23 -1.62 9.954E+04 0.0 0.0 0.0 +LOW / 5.1100E+85 -1.8800E+01 1.1877E+05 / +TROE / 5.0000E-01 6.5000E+02 8.0000E+02 1.0000E+15 / //TROE FALL-OFF REACTION +H2/2/ H2O/5/ CO/2/ CO2/3/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH(+M) = C2H4+H2O(+M) 2.790E+13 0.09 6.614E+04 0.0 0.0 0.0 +LOW / 2.5700E+83 -1.8850E+01 8.6453E+04 / +TROE / 7.0000E-01 3.5000E+02 8.0000E+02 3.8000E+03 / //TROE FALL-OFF REACTION +H2O/5/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH(+M) = CH3CHO+H2(+M) 7.240E+11 0.10 9.101E+04 0.0 0.0 0.0 +LOW / 4.4600E+87 -1.9420E+01 1.1558E+05 / +TROE / 9.0000E-01 9.0000E+02 1.1000E+03 3.5000E+03 / //TROE FALL-OFF REACTION +H2O/5/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3(+M) = CH3CO+CH3(+M) 7.108E+21 -1.57 8.468E+04 0.0 0.0 0.0 +LOW / 7.0130E+89 -2.0380E+01 1.0715E+05 / +TROE / 8.6300E-01 1.0000E+10 4.1640E+02 3.2900E+09 / //TROE FALL-OFF REACTION + +//WKM +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +//UNIMOLECULAR DECOMPOSITION OF DME (BATH GAS: N2) +CH3OCH3(+M) <=> CH3+CH3O(+M) 4.848E+21 -1.560 8.313E+04 0.0 0.0 0.0 +LOW / 1.118E+71 -1.4530E+01 1.0043E+05 / +TROE / 8.4300E-01 9.4900E+09 5.5636E+02 6.7100E+09 / //TROE FALL-OFF REACTION + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHSCHLAEGER ET AL. +//PROC COMB INST 30 (2005) 1119-1127 +C3H8(+M) = CH3+C2H5(+M) 1.290E+37 -5.84 9.738E+04 0.0 0.0 0.0 +LOW / 5.6400E+74 -1.5740E+01 9.8714E+04 / +TROE / 3.1000E-01 5.0000E+01 3.0000E+03 9.0000E+03 / //TROE FALL-OFF REACTION +H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/ HE/.7/ + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+H(+M) = C3H6(+M) 2.00E+14 0.0 0.0 0.0 0.0 0.0 +LOW / 1.33E+60 -12.00 5967.8 / +TROE / 0.020 1096.6 1096.6 6859.5 / +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + +//LASKIN ET AL. IJCK 32 589-614 2000 +C2H3+CH3(+M) = C3H6(+M) 2.500E+13 0.0 0.0 0.0 0.0 0.0 +LOW / 4.270E+58 -11.940 9769.80/ +TROE / 0.175 1340.6 60000.0 10139.8 / +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ + +//LASKIN ET AL IJCK 32 589-614 2000 +////////////////////////////PRESSURE DEPENDANT//////////////////////////////////////////////////////////////////// +//C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 //91TSA RRKM 0.1 ATM +//C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 //91TSA RRKM 1 ATM +//C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 //91TSA RRKM 10 ATM +// High-P limit is the reported 10atm rate. +C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 0.0 0.0 0.0 +PLOG / 0.1 8.80E+16 -1.05 6461.0 / +PLOG / 1 8.00E+21 -2.39 11180.0 / +PLOG / 10 3.30E+24 -3.04 15610.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 //91TSA RRKM 0.1 ATM +//C3H5-A+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 //91TSA RRKM 1 ATM +//C3H5-A+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 //91TSA RRKM 10 ATM +// High-P limit is the reported 10atm rate. +C3H5-A+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 0.0 0.0 0.0 +PLOG / 0.1 5.30E+37 -6.71 29306.0 / +PLOG / 1 4.20E+32 -5.16 30126.0 / +PLOG / 10 1.60E+20 -1.56 26330.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A+O2 = C3H4-A+HO2 4.99E+15 -1.40 22428.0 //93BOZ/DEA RRKM 1 ATM +//C3H5-A+O2 = C3H4-A+HO2 2.18E+21 -2.85 30755.0 //93BOZ/DEA RRKM 10 ATM +// High-P limit is the reported 10atm rate. +C3H5-A+O2 = C3H4-A+HO2 2.18E+21 -2.85 30755.0 0.0 0.0 0.0 +PLOG / 1 4.99E+15 -1.40 22428.0 / +PLOG / 10 2.18E+21 -2.85 30755.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 //93BOZ/DEA RRKM 1 ATM +//C3H5-A+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 //93BOZ/DEA RRKM 10 ATM +// High-P limit is the reported 10atm rate. +C3H5-A+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 0.0 0.0 0.0 +PLOG / 1 1.19E+15 -1.01 20128.0 / +PLOG / 10 7.14E+15 -1.21 21046.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 //93BOZ/DEA RRKM 1 ATM +//C3H5-A+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 //93BOZ/DEA RRKM 10 ATM +// High-P limit is the reported 10atm rate. +C3H5-A+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 0.0 0.0 0.0 +PLOG / 1 1.82E+13 -0.41 22859.0 / +PLOG / 10 2.47E+13 -0.45 23017.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A = C3H5-T 7.06E+56 -14.08 75868.0 //99DAV/LAW RRKM 1 ATM +//C3H5-A = C3H5-T 4.80E+55 -13.59 75949.0 //99DAV/LAW RRKM 2 ATM +//C3H5-A = C3H5-T 4.86E+53 -12.81 75883.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H5-A = C3H5-T 4.86E+53 -12.81 75883.0 0.0 0.0 0.0 +PLOG / 1 7.06E+56 -14.08 75868.0 / +PLOG / 2 4.80E+55 -13.59 75949.0 / +PLOG / 5 4.86E+53 -12.81 75883.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////////PRESSURE DEPENDANCE//////////////////////////////////////////////////// +//C3H5-A = C3H5-S 5.00E+51 -13.02 73300.0 //99DAV/LAW RRKM 1 ATM +//C3H5-A = C3H5-S 9.70E+48 -11.73 73700.0 //99DAV/LAW RRKM 10 ATM +//C3H5-A = C3H5-S 4.86E+44 -9.84 73400.0 //99DAV/LAW RRKM 100 ATM +// High-P limit is the reported 100 atm rate. +C3H5-A = C3H5-S 4.86E+44 -9.84 73400.0 0.0 0.0 0.0 +PLOG / 1 5.00E+51 -13.02 73300.0 / +PLOG / 10 9.70E+48 -11.73 73700.0 / +PLOG / 100 4.86E+44 -9.84 73400.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////////////////////////////////////////// +//C2H2+CH3 = C3H5-A 2.68E+53 -12.82 35730.0 //99DAV/LAW RRKM 1 ATM +//C2H2+CH3 = C3H5-A 3.64E+52 -12.46 36127.0 //99DAV/LAW RRKM 2 ATM +//C2H2+CH3 = C3H5-A 1.04E+51 -11.89 36476.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C2H2+CH3 = C3H5-A 1.04E+51 -11.89 36476.0 0.0 0.0 0.0 +PLOG / 1 2.68E+53 -12.82 35730.0 / +PLOG / 2 3.64E+52 -12.46 36127.0 / +PLOG / 5 1.04E+51 -11.89 36476.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C2H2+CH3 = C3H5-S 3.20E+35 -7.76 13300.0 //99DAV/LAW RRKM 1 ATM +//C2H2+CH3 = C3H5-S 2.40E+38 -8.21 17100.0 //99DAV/LAW RRKM 10 ATM +//C2H2+CH3 = C3H5-S 1.40E+39 -8.06 20200.0 //99DAV/LAW RRKM 100 ATM +// High-P limit is the reported 100 atm rate. +C2H2+CH3 = C3H5-S 1.40E+39 -8.06 20200.0 0.0 0.0 0.0 +PLOG / 1 3.20E+35 -7.76 13300.0 / +PLOG / 10 2.40E+38 -8.21 17100.0 / +PLOG / 100 1.40E+39 -8.06 20200.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////// +//C2H2+CH3 = C3H5-T 4.99E+22 -4.39 18850.0 //99DAV/LAW RRKM 1 ATM +//C2H2+CH3 = C3H5-T 6.00E+23 -4.60 19571.0 //99DAV/LAW RRKM 2 ATM +//C2H2+CH3 = C3H5-T 7.31E+25 -5.06 21150.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C2H2+CH3 = C3H5-T 7.31E+25 -5.06 21150.0 0.0 0.0 0.0 +PLOG / 1 4.99E+22 -4.39 18850.0 / +PLOG / 2 6.00E+23 -4.60 19571.0 / +PLOG / 5 7.31E+25 -5.06 21150.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////////////// +//C3H5-T = C3H5-S 1.50E+48 -12.71 53900.0 //99DAV/LAW RRKM 1 ATM +//C3H5-T = C3H5-S 5.10E+52 -13.37 57200.0 //99DAV/LAW RRKM 10 ATM +//C3H5-T = C3H5-S 5.80E+51 -12.43 59200.0 //99DAV/LAW RRKM 100 ATM +// High-P limit is the reported 100 atm rate. +C3H5-T = C3H5-S 5.80E+51 -12.43 59200.0 0.0 0.0 0.0 +PLOG / 1 1.50E+48 -12.71 53900.0 / +PLOG / 10 5.10E+52 -13.37 57200.0 / +PLOG / 100 5.80E+51 -12.43 59200.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C2H2+CH3 = C3H4-A+H 5.14E+09 0.86 22153.0 //99DAV/LAW RRKM 1 ATM +//C2H2+CH3 = C3H4-A+H 1.33E+10 0.75 22811.0 //99DAV/LAW RRKM 2 ATM +//C2H2+CH3 = C3H4-A+H 9.20E+10 0.54 23950.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C2H2+CH3 = C3H4-A+H 9.20E+10 0.54 23950.0 0.0 0.0 0.0 +PLOG / 1 5.14E+09 0.86 22153.0 / +PLOG / 2 1.33E+10 0.75 22811.0 / +PLOG / 5 9.20E+10 0.54 23950.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// +//C3H4-A+H = C3H5-S 5.40E+29 -6.09 16300.0 //99DAV/LAW RRKM 1 ATM +//C3H4-A+H = C3H5-S 2.60E+31 -6.23 18700.0 //99DAV/LAW RRKM 10 ATM +//C3H4-A+H = C3H5-S 3.20E+31 -5.88 21500.0 //99DAV/LAW RRKM 100 ATM +// High-P limit is the reported 100 atm rate. +C3H4-A+H = C3H5-S 3.20E+31 -5.88 21500.0 0.0 0.0 0.0 +PLOG / 1 5.40E+29 -6.09 16300.0 / +PLOG / 10 2.60E+31 -6.23 18700.0 / +PLOG / 100 3.20E+31 -5.88 21500.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// +//C3H4-A+H = C3H5-T 9.46E+42 -9.43 11190.0 //99DAV/LAW RRKM 1 ATM +//C3H4-A+H = C3H5-T 8.47E+43 -9.59 12462.0 //99DAV/LAW RRKM 2 ATM +//C3H4-A+H = C3H5-T 6.98E+44 -9.70 14032.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-A+H = C3H5-T 6.98E+44 -9.70 14032.0 0.0 0.0 0.0 +PLOG / 1 9.46E+42 -9.43 11190.0 / +PLOG / 2 8.47E+43 -9.59 12462.0 / +PLOG / 5 6.98E+44 -9.70 14032.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +//////////////////////////// PRESSURE DEPENDANCE //////////////////////////////////// +//C3H4-A+H = C3H5-A 1.52E+59 -13.54 26949.0 //99DAV/LAW RRKM 1 ATM +//C3H4-A+H = C3H5-A 3.78E+57 -12.98 26785.0 //99DAV/LAW RRKM 2 ATM +//C3H4-A+H = C3H5-A 7.34E+54 -12.09 26187.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-A+H = C3H5-A 7.34E+54 -12.09 26187.0 0.0 0.0 0.0 +PLOG / 1 1.52E+59 -13.54 26949.0 / +PLOG / 2 3.78E+57 -12.98 26785.0 / +PLOG / 5 7.34E+54 -12.09 26187.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P = CC3H4 1.73E+12 0.31 60015.0 //99DAV/LAW RRKM KINF +//C3H4-P = CC3H4 2.84E+45 -10.45 69284.0 //99DAV/LAW RRKM 0.4 ATM +//C3H4-P = CC3H4 1.20E+44 -9.92 69250.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P = CC3H4 5.47E+42 -9.43 69089.0 //99DAV/LAW RRKM 2 ATM +//C3H4-P = CC3H4 3.92E+40 -8.69 68706.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported KINF rate. +// 1000 ATM rate is also the reported KINF rate. +C3H4-P = CC3H4 1.73E+12 0.31 60015.0 0.0 0.0 0.0 +PLOG / 0.4 2.84E+45 -10.45 69284.0 / +PLOG / 1 1.20E+44 -9.92 69250.0 / +PLOG / 2 5.47E+42 -9.43 69089.0 / +PLOG / 5 3.92E+40 -8.69 68706.0 / +PLOG / 1000 1.73E+12 0.31 60015.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P = C3H4-A 5.81E+62 -14.63 91211.0 //99DAV/LAW RRKM 0.4 ATM +//C3H4-P = C3H4-A 5.15E+60 -13.93 91117.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P = C3H4-A 7.64E+59 -13.59 91817.0 //99DAV/LAW RRKM 2 ATM +//C3H4-P = C3H4-A 3.12E+58 -13.07 92680.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-P = C3H4-A 3.12E+58 -13.07 92680.0 0.0 0.0 0.0 +PLOG / 0.4 5.81E+62 -14.63 91211.0 / +PLOG / 1 5.15E+60 -13.93 91117.0 / +PLOG / 2 7.64E+59 -13.59 91817.0 / +PLOG / 5 3.12E+58 -13.07 92680.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P+H = C3H4-A+H 6.27E+17 -0.91 10079.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P+H = C3H4-A+H 1.50E+18 -1.00 10756.0 //99DAV/LAW RRKM 2 ATM +//C3H4-P+H = C3H4-A+H 1.93E+18 -1.01 11523.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-P+H = C3H4-A+H 1.93E+18 -1.01 11523.0 0.0 0.0 0.0 +PLOG / 1 6.27E+17 -0.91 10079.0 / +PLOG / 2 1.50E+18 -1.00 10756.0 / +PLOG / 5 1.93E+18 -1.01 11523.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P+H = C3H5-T 1.66E+47 -10.58 13690.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P+H = C3H5-T 5.04E+47 -10.61 14707.0 //99DAV/LAW RRKM 2 ATM +//C3H4-P+H = C3H5-T 9.62E+47 -10.55 15910.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-P+H = C3H5-T 9.62E+47 -10.55 15910.0 0.0 0.0 0.0 +PLOG / 1 1.66E+47 -10.58 13690.0 / +PLOG / 2 5.04E+47 -10.61 14707.0 / +PLOG / 5 9.62E+47 -10.55 15910.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P+H = C3H5-S 5.50E+28 -5.74 4300.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P+H = C3H5-S 1.00E+34 -6.88 8900.0 //99DAV/LAW RRKM 10 ATM +//C3H4-P+H = C3H5-S 9.70E+37 -7.63 13800.0 //99DAV/LAW RRKM 100 ATM +// High-P limit is the reported 100 atm rate. +C3H4-P+H = C3H5-S 9.70E+37 -7.63 13800.0 0.0 0.0 0.0 +PLOG / 1 5.50E+28 -5.74 4300.0 / +PLOG / 10 1.00E+34 -6.88 8900.0 / +PLOG / 100 9.70E+37 -7.63 13800.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C3H4-P+H = C3H5-A 4.91E+60 -14.37 31644.0 //99DAV/LAW RRKM 1 ATM +//C3H4-P+H = C3H5-A 3.04E+60 -14.19 32642.0 //99DAV/LAW RRKM 2 ATM +//C3H4-P+H = C3H5-A 9.02E+59 -13.89 33953.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C3H4-P+H = C3H5-A 9.02E+59 -13.89 33953.0 0.0 0.0 0.0 +PLOG / 1 4.91E+60 -14.37 31644.0 / +PLOG / 2 3.04E+60 -14.19 32642.0 / +PLOG / 5 9.02E+59 -13.89 33953.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C2H2+CH3 = C3H4-P+H 2.56E+09 1.10 13644.0 //99DAV/LAW RRKM 1 ATM +//C2H2+CH3 = C3H4-P+H 2.07E+10 0.85 14415.0 //99DAV/LAW RRKM 2 ATM +//C2H2+CH3 = C3H4-P+H 2.51E+11 0.56 15453.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported 5 atm rate. +C2H2+CH3 = C3H4-P+H 2.51E+11 0.56 15453.0 0.0 0.0 0.0 +PLOG / 1 2.56E+09 1.10 13644.0 / +PLOG / 2 2.07E+10 0.85 14415.0 / +PLOG / 5 2.51E+11 0.56 15453.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//CC3H4 = C3H4-A 1.98E+12 0.56 42240.0 //99DAV/LAW RRKM KINF +//CC3H4 = C3H4-A 7.59E+40 -9.07 48831.0 //99DAV/LAW RRKM 0.4 ATM +//CC3H4 = C3H4-A 4.89E+41 -9.17 49594.0 //99DAV/LAW RRKM 1 ATM +//CC3H4 = C3H4-A 8.81E+41 -9.15 50073.0 //99DAV/LAW RRKM 2 ATM +//CC3H4 = C3H4-A 4.33E+41 -8.93 50475.0 //99DAV/LAW RRKM 5 ATM +// High-P limit is the reported KINF rate. +// 1000 ATM rate is also the reported KINF rate. +CC3H4 = C3H4-A 1.98E+12 0.56 42240.0 0.0 0.0 0.0 +PLOG / 0.4 7.59E+40 -9.07 48831.0 / +PLOG / 1 4.89E+41 -9.17 49594.0 / +PLOG / 2 8.81E+41 -9.15 50073.0 / +PLOG / 5 4.33E+41 -8.93 50475.0 / +PLOG / 1000 1.98E+12 0.56 42240.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+CH3(+M) = C4H612(+M) 1.50E+12 0.0 0.0 0.0 0.0 0.0 +LOW /2.60E+57 -11.94 9770.0/ +TROE /0.175 1340.6 60000.0 9769.8/ +H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHLSCHLAEGER ET AL. +//J. PHYS. CHEM. A 2004, 108:4247-4253 +C4H10(+M) = C2H5+C2H5(+M) 2.720E+15 0.00 7.561E+04 0.0 0.0 0.0 +LOW / 4.7200E+18 0.0000E+00 4.9576E+04 / +TROE / 7.2000E-01 1.5000E+03 1.0000E-10 1.0000E+10 / //TROE FALL-OFF REACTION + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHLSCHLAEGER ET AL. +//J. PHYS. CHEM. A 2004, 108:4247-4253 +C4H10(+M) = NC3H7+CH3(+M) 4.280E+14 0.00 6.990E+04 0.0 0.0 0.0 +LOW / 5.3400E+17 0.0000E+00 4.2959E+04 / +TROE / 7.2000E-01 1.5000E+03 1.0000E-10 1.0000E+10 / //TROE FALL-OFF REACTION + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C4H6+H = C2H4+C2H3 1.46E+30 -4.34 21647.0 //97WAN/FRE 1 ATM +//C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877.0 //97WAN/FRE 10 ATM +// High-P limit is the reported 10 atm rate. +C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877.0 0.0 0.0 0.0 +PLOG / 1 1.46E+30 -4.34 21647.0 / +PLOG / 10 5.45E+30 -4.51 21877.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +////////////////////////// PRESSURE DEPENDANCE ////////////////////////////////////////// +//C4H71-4 = C4H6+H 2.48E+53 -12.30 52000.0 // 1ATM +//C4H71-4 = C4H6+H 1.85E+48 -10.50 51770.0 //97WAN/FRE 10 ATM +// High-P limit is the reported 10 atm rate. +C4H71-4 = C4H6+H 1.85E+48 -10.50 51770.0 0.0 0.0 0.0 +PLOG / 1 2.48E+53 -12.30 52000.0 / +PLOG / 10 1.85E+48 -10.50 51770.0 / + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2CC+C2H2(+M) = C4H4(+M) 3.500E+05 2.055 -2400.00 0.0 0.0 0.0 +LOW /1.400E+60 -12.599 7417.00 / +TROE /0.980 56.0 580.0 4164.0 / +H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ +C2H2/3.00/ C2H4/3.00/ + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHLSCHLAEGER ET AL. +//J. PHYS. CHEM. A 2004, 108:4247-4253 +IC4H10(+M) = CH3+IC3H7(+M) 4.830E+16 0.00 7.990E+04 0.0 0.0 0.0 +LOW / 2.4100E+19 0.0000E+00 5.2576E+04 / +TROE / 2.5000E-01 7.5000E+02 1.0000E-10 1.0000E+10 / //TROE FALL-OFF REACTION + +CH3OCHO(+M) = CH3OH+CO(+M) 2.0E+13 0.0 6.0E+04 0.0 0.0 0.0 +LOW/2.4E+59 -1.18E+01 7.14E+04/ +TROE/2.3991E-01 5.551095E+02 8.336781E+09 8.213938E+09/ +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +CH3OCHO(+M) = CH4+CO2(+M) 1.5E+12 0.0 5.97E+04 0.0 0.0 0.0 +LOW/5.63E+61 -1.279E+01 7.11E+04/ +TROE/1.794047E-01 3.575408E+02 9.918709E+09 3.289899E+09/ +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +CH3OCHO(+M) = CH2O+CH2O(+M) 1.0E+12 0.0 6.05E+04 0.0 0.0 0.0 +LOW/1.55000E+57 -1.15700E+01 7.17000E+04/ +TROE/ 7.807451E-01 6.490132E+09 6.187990E+02 6.710101E+09/ +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +CH3OCHO(+M) = CH3 + OCHO(+M) 2.170E+24 -2.401 9.26E+04 0.0 0.0 0.0 +LOW / 5.7100E+47 -8.4300E+00 9.8490E+04 / +TROE / 6.8932E-15 4.7341E+03 9.3302E+09 1.7860E+09 / //TROE FALL-OFF REACTION +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ +CH3OCHO(+M) = CH3O + HCO(+M) 4.180E+16 0.0 9.70E+04 0.0 0.0 0.0 +//REV 3E13 0.0 0.0 +LOW / 5.2700E+63 -1.2320E+01 1.0918E+05 / +TROE / 8.9375E-01 7.4991E+09 6.4704E+02 6.6980E+08 / //TROE FALL-OFF REACTION +H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+CH3(+M) = C4H8-1(+M) 1.00E+14 -0.32 -262.3 0.0 0.0 0.0 +LOW / 3.91E+60 -12.81 6250.0 / +TROE / 0.104 1606.0 60000.0 6118.4 / +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/reactions.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/reactions.txt index 474b05e7d7..f11aa15544 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/reactions.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/reactions.txt @@ -1,1522 +1,5334 @@ +// Complete Dooley et al. mechanism for methylformate chemistry +// MRH + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol -Reactions: -H + O2 <=> O + OH 3.547e+09 -0.406 16599.00 0 0 0 -O + H2 <=> H + OH 5.080e-02 2.670 6290.00 0 0 0 -H2 + OH <=> H2O + H 2.160e+02 1.510 3430.00 0 0 0 -O + H2O <=> OH + OH 2.970e+00 2.020 13400.00 0 0 0 -HO2 + H <=> H2 + O2 1.660e+07 0.000 823.00 0 0 0 -HO2 + H <=> OH + OH 7.079e+07 0.000 295.00 0 0 0 -HO2 + O <=> O2 + OH 3.250e+07 0.000 0.00 0 0 0 -HO2 + OH <=> H2O + O2 2.890e+07 0.000 -497.00 0 0 0 -HO2 + HO2 <=> H2O2 + O2 4.200e+08 0.000 11982.00 0 0 0 - DUPLICATE -HO2 + HO2 <=> H2O2 + O2 1.300e+05 0.000 -1629.30 0 0 0 - DUPLICATE -H2O2 + H <=> H2O + OH 2.410e+07 0.000 3970.00 0 0 0 -H2O2 + H <=> HO2 + H2 4.820e+07 0.000 7950.00 0 0 0 -H2O2 + O <=> OH + HO2 9.550e+00 2.000 3970.00 0 0 0 -H2O2 + OH <=> HO2 + H2O 1.000e+06 0.000 0.00 0 0 0 - DUPLICATE -H2O2 + OH <=> HO2 + H2O 5.800e+08 0.000 9557.00 0 0 0 - DUPLICATE -CO + O2 <=> CO2 + O 2.530e+06 0.000 47700.00 0 0 0 -CO + HO2 <=> CO2 + OH 3.010e+07 0.000 23000.00 0 0 0 -CO + OH <=> CO2 + H 2.229e-01 1.890 -1158.70 0 0 0 -HCO + O2 <=> CO + HO2 7.580e+06 0.000 410.00 0 0 0 -HCO + H <=> CO + H2 7.230e+07 0.000 0.00 0 0 0 -HCO + O <=> CO + OH 3.020e+07 0.000 0.00 0 0 0 -HCO + OH <=> CO + H2O 3.020e+07 0.000 0.00 0 0 0 -HCO + O <=> CO2 + H 3.000e+07 0.000 0.00 0 0 0 -HCO + HO2 <=> CO2 + OH + H 3.000e+07 0.000 0.00 0 0 0 -HCO + CH3 <=> CO + CH4 2.650e+07 0.000 0.00 0 0 0 -HCO + HCO <=> H2 + CO + CO 3.000e+06 0.000 0.00 0 0 0 -HCO + HCO <=> CH2O + CO 3.000e+07 0.000 0.00 0 0 0 -HCO + O2 <=> O2CHO 1.200e+05 0.000 -1100.00 0 0 0 -CH2O + O2CHO <=> HCO + HO2CHO 1.990e+06 0.000 11660.00 0 0 0 -HO2CHO <=> OCHO + OH 5.010e+14 0.000 40150.00 0 0 0 -CH2O + H <=> HCO + H2 5.740e+01 1.900 2748.60 0 0 0 -CH2O + O <=> HCO + OH 1.810e+07 0.000 3080.00 0 0 0 -CH2O + OH <=> HCO + H2O 3.430e+03 1.180 -447.00 0 0 0 -CH2O + O2 <=> HCO + HO2 1.230e+00 3.000 52000.00 0 0 0 -CH2O + HO2 <=> HCO + H2O2 4.110e-02 2.500 10210.00 0 0 0 -CH2O + CH3 <=> HCO + CH4 3.636e-12 5.420 998.00 0 0 0 -CH2O + HO2 <=> OCH2O2H 1.500e+05 0.000 11900.00 0 0 0 -OCH2O2H <=> HOCH2O2 3.000e+11 0.000 8600.00 0 0 0 -HOCH2O2 + HO2 <=> HOCH2O2H + O2 3.500e+04 0.000 -3275.00 0 0 0 -HOCH2O + OH <=> HOCH2O2H 1.000e+07 0.000 0.00 0 0 0 -CH3 + O <=> CH2O + H 8.430e+07 0.000 0.00 0 0 0 -CH3 + O2 <=> CH3O + O 1.990e+12 -1.570 29230.00 0 0 0 -CH3 + O2 <=> CH2O + OH 3.510e-07 3.524 7380.00 0 0 0 -CH3 + HO2 <=> CH3O + OH 2.410e+04 0.760 -2325.00 0 0 0 -CH4 + H <=> CH3 + H2 5.470e+01 1.970 11210.00 0 0 0 -CH4 + O <=> CH3 + OH 3.150e+06 0.500 10290.00 0 0 0 -CH4 + OH <=> CH3 + H2O 5.720e+00 1.960 2639.00 0 0 0 -CH3 + HO2 <=> CH4 + O2 3.160e+06 0.000 0.00 0 0 0 -CH4 + HO2 <=> CH3 + H2O2 1.810e+05 0.000 18580.00 0 0 0 -CH3 + CH3OH <=> CH4 + CH3O 1.440e-05 3.100 6935.00 0 0 0 -CH3O + CH3 <=> CH2O + CH4 1.200e+07 0.000 0.00 0 0 0 -CH3O + H <=> CH2O + H2 2.000e+07 0.000 0.00 0 0 0 -CH3O2 + CH2O <=> CH3O2H + HCO 1.990e+06 0.000 11660.00 0 0 0 -CH4 + CH3O2 <=> CH3 + CH3O2H 1.810e+05 0.000 18480.00 0 0 0 -CH3OH + CH3O2 <=> CH2OH + CH3O2H 1.810e+06 0.000 13710.00 0 0 0 -CH3O2 + CH3 <=> CH3O + CH3O 5.080e+06 0.000 -1411.00 0 0 0 -CH3O2 + HO2 <=> CH3O2H + O2 2.470e+05 0.000 -1570.00 0 0 0 -CH3O2 + CH3O2 <=> CH2O + CH3OH + O2 3.110e+08 -1.610 -1051.00 0 0 0 -CH3O2 + CH3O2 <=> O2 + CH3O + CH3O 1.400e+10 -1.610 1860.00 0 0 0 -CH3O2 + H <=> CH3O + OH 9.600e+07 0.000 0.00 0 0 0 -CH3O2 + O <=> CH3O + O2 3.600e+07 0.000 0.00 0 0 0 -CH3O2 + OH <=> CH3OH + O2 6.000e+07 0.000 0.00 0 0 0 -CH3O2H <=> CH3O + OH 6.310e+14 0.000 42300.00 0 0 0 -CH2OH + H <=> CH2O + H2 6.000e+06 0.000 0.00 0 0 0 -CH2OH + H <=> CH3 + OH 9.635e+07 0.000 0.00 0 0 0 -CH2OH + O <=> CH2O + OH 4.200e+07 0.000 0.00 0 0 0 -CH2OH + OH <=> CH2O + H2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + O2 <=> CH2O + HO2 2.410e+08 0.000 5017.00 0 0 0 - DUPLICATE -CH2OH + O2 <=> CH2O + HO2 1.510e+09 -1.000 0.00 0 0 0 - DUPLICATE -CH2OH + HO2 <=> CH2O + H2O2 1.200e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH3OH + CO 1.000e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH2O + CH2O 1.500e+07 0.000 0.00 0 0 0 -CH2OH + CH2OH <=> CH3OH + CH2O 3.000e+06 0.000 0.00 0 0 0 -CH2OH + CH3O <=> CH3OH + CH2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + HO2 <=> HOCH2O + OH 1.000e+07 0.000 0.00 0 0 0 -CH3O + H <=> CH3 + OH 3.200e+07 0.000 0.00 0 0 0 -CH3O + O <=> CH2O + OH 6.000e+06 0.000 0.00 0 0 0 -CH3O + OH <=> CH2O + H2O 1.800e+07 0.000 0.00 0 0 0 -CH3O + O2 <=> CH2O + HO2 9.033e+07 0.000 11980.00 0 0 0 - DUPLICATE -CH3O + O2 <=> CH2O + HO2 2.200e+04 0.000 1748.00 0 0 0 - DUPLICATE -CH3O + HO2 <=> CH2O + H2O2 3.000e+05 0.000 0.00 0 0 0 -CH3O + CO <=> CH3 + CO2 1.600e+07 0.000 11800.00 0 0 0 -CH3O + HCO <=> CH3OH + CO 9.000e+07 0.000 0.00 0 0 0 -CH3O + CH3O <=> CH3OH + CH2O 6.000e+07 0.000 0.00 0 0 0 -CH3OH + H <=> CH2OH + H2 3.200e+07 0.000 6095.00 0 0 0 -CH3OH + H <=> CH3O + H2 8.000e+06 0.000 6095.00 0 0 0 -CH3OH + O <=> CH2OH + OH 3.880e-01 2.500 3080.00 0 0 0 -CH3OH + OH <=> CH3O + H2O 1.000e+00 2.100 496.70 0 0 0 -CH3OH + OH <=> CH2OH + H2O 7.100e+00 1.800 -596.00 0 0 0 -CH3OH + O2 <=> CH2OH + HO2 2.050e+07 0.000 44900.00 0 0 0 -CH3OH + HCO <=> CH2OH + CH2O 9.635e-03 2.900 13110.00 0 0 0 -CH3OH + HO2 <=> CH2OH + H2O2 3.980e+07 0.000 19400.00 0 0 0 -CH3OH + CH3 <=> CH2OH + CH4 3.190e-05 3.170 7172.00 0 0 0 -CH3O + CH3OH <=> CH3OH + CH2OH 3.000e+05 0.000 4060.00 0 0 0 -CH3 + CH3 <=> H + C2H5 4.990e+06 0.100 10600.00 0 0 0 -CH4 + CH2 <=> CH3 + CH3 2.460e+00 2.000 8270.00 0 0 0 -CH4 + CH2(S) <=> CH3 + CH3 1.600e+07 0.000 -570.00 0 0 0 -CH3 + OH <=> CH2 + H2O 5.600e+01 1.600 5420.00 0 0 0 -CH3 + OH <=> CH2(S) + H2O 2.501e+07 0.000 0.00 0 0 0 -CH3 + CH2 <=> C2H4 + H 4.000e+07 0.000 0.00 0 0 0 -CH3 + CH2(S) <=> C2H4 + H 1.200e+07 0.000 -570.00 0 0 0 -CH3O + H <=> CH2(S) + H2O 1.600e+07 0.000 0.00 0 0 0 -CH2 + O <=> HCO + H 8.000e+07 0.000 0.00 0 0 0 -CH2 + OH <=> CH2O + H 2.000e+07 0.000 0.00 0 0 0 -CH2 + H2 <=> H + CH3 5.000e-01 2.000 7230.00 0 0 0 -CH2 + O2 <=> HCO + OH 1.320e+07 0.000 1500.00 0 0 0 -CH2 + HO2 <=> CH2O + OH 2.000e+07 0.000 0.00 0 0 0 -CH2 + CH2 <=> C2H2 + H2 3.200e+07 0.000 0.00 0 0 0 -CH2(S) + H2O <=> CH2 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + CO <=> CH2 + CO 9.000e+06 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2 + CO2 7.000e+06 0.000 0.00 0 0 0 -CH2(S) + O <=> CO + H2 1.500e+07 0.000 0.00 0 0 0 -CH2(S) + O <=> HCO + H 1.500e+07 0.000 0.00 0 0 0 -CH2(S) + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + H2 <=> CH3 + H 7.000e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> H + OH + CO 2.800e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> CO + H2O 1.200e+07 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2O + CO 1.400e+07 0.000 0.00 0 0 0 -CH2(S) + H <=> CH + H2 3.000e+07 0.000 0.00 0 0 0 -CH2 + H <=> CH + H2 1.000e+12 -1.560 0.00 0 0 0 - DUPLICATE -CH2 + OH <=> CH + H2O 1.130e+01 2.000 3000.00 0 0 0 -CH + O2 <=> HCO + O 3.300e+07 0.000 0.00 0 0 0 -CH + H <=> C + H2 5.000e+07 0.000 0.00 0 0 0 -CH + O <=> CO + H 5.700e+07 0.000 0.00 0 0 0 -CH + OH <=> HCO + H 3.000e+07 0.000 0.00 0 0 0 -CH2 + H <=> CH + H2 2.700e+05 0.670 25700.00 0 0 0 - DUPLICATE -CH + H2O <=> H + CH2O 1.713e+07 0.000 -755.00 0 0 0 -CH + CO2 <=> HCO + CO 1.700e+06 0.000 685.00 0 0 0 -HOCH2O <=> HCOOH + H 1.000e+14 0.000 14900.00 0 0 0 -CH2O + OH <=> HOCH2O 4.500e+09 -1.110 0.00 0 0 0 -HCOOH <=> CO + H2O 2.300e+13 0.000 50000.00 0 0 0 -HCOOH <=> CO2 + H2 1.500e+16 0.000 57000.00 0 0 0 -HCOOH <=> HCO + OH 4.593e+18 -0.460 108300.00 0 0 0 -HCOOH + OH <=> H2O + CO2 + H 2.620e+00 2.060 916.00 0 0 0 -HCOOH + OH <=> H2O + CO + OH 1.850e+01 1.510 -962.00 0 0 0 -HCOOH + H <=> H2 + CO2 + H 4.240e+00 2.100 4868.00 0 0 0 -HCOOH + H <=> H2 + CO + OH 6.030e+07 -0.350 2988.00 0 0 0 -HCOOH + CH3 <=> CH4 + CO + OH 3.900e-13 5.800 2200.00 0 0 0 -HCOOH + HO2 <=> H2O2 + CO + OH 1.000e+06 0.000 11920.00 0 0 0 -HCOOH + O <=> CO + OH + OH 1.770e+12 -1.900 2975.00 0 0 0 -C2H6 + H <=> C2H5 + H2 1.150e+02 1.900 7530.00 0 0 0 -C2H6 + O <=> C2H5 + OH 3.550e+00 2.400 5830.00 0 0 0 -C2H6 + OH <=> C2H5 + H2O 1.480e+01 1.900 950.00 0 0 0 -C2H6 + O2 <=> C2H5 + HO2 6.030e+07 0.000 51870.00 0 0 0 -C2H6 + CH3 <=> C2H5 + CH4 1.510e-13 6.000 6047.00 0 0 0 -C2H6 + HO2 <=> C2H5 + H2O2 3.460e-05 3.610 16920.00 0 0 0 -C2H6 + CH3O2 <=> C2H5 + CH3O2H 1.940e-05 3.640 17100.00 0 0 0 -C2H6 + CH3O <=> C2H5 + CH3OH 2.410e+05 0.000 7090.00 0 0 0 -C2H6 + CH <=> C2H5 + CH2 1.100e+08 0.000 -260.00 0 0 0 -CH2(S) + C2H6 <=> CH3 + C2H5 1.200e+08 0.000 0.00 0 0 0 -H2 + CH3O2 <=> H + CH3O2H 1.500e+08 0.000 26030.00 0 0 0 -H2 + C2H5O2 <=> H + C2H5O2H 1.500e+08 0.000 26030.00 0 0 0 -C2H4 + C2H4 <=> C2H5 + C2H3 4.820e+08 0.000 71530.00 0 0 0 -CH3 + C2H5 <=> CH4 + C2H4 1.180e-02 2.450 -2921.00 0 0 0 -C2H5 + H <=> C2H4 + H2 2.000e+06 0.000 0.00 0 0 0 -C2H5 + O <=> CH3CHO + H 1.100e+08 0.000 0.00 0 0 0 -C2H5 + HO2 <=> C2H5O + OH 1.100e+07 0.000 0.00 0 0 0 -CH3O2 + C2H5 <=> CH3O + C2H5O 8.000e+06 0.000 -1000.00 0 0 0 -C2H5O + O2 <=> CH3CHO + HO2 4.280e+04 0.000 1097.00 0 0 0 -CH3 + CH2O <=> C2H5O 3.000e+05 0.000 6336.00 0 0 0 -CH3CHO + H <=> C2H5O 8.000e+06 0.000 6400.00 0 0 0 -C2H5 + O2 <=> C2H5O2 2.876e+50 -13.820 14620.00 0 0 0 -C2H5O2 + CH2O <=> C2H5O2H + HCO 1.990e+06 0.000 11660.00 0 0 0 -CH4 + C2H5O2 <=> CH3 + C2H5O2H 1.810e+05 0.000 18480.00 0 0 0 -CH3OH + C2H5O2 <=> CH2OH + C2H5O2H 1.810e+06 0.000 13710.00 0 0 0 -C2H5O2 + HO2 <=> C2H5O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -C2H6 + C2H5O2 <=> C2H5 + C2H5O2H 8.600e-06 3.760 17200.00 0 0 0 -C2H5O2H <=> C2H5O + OH 6.310e+14 0.000 42300.00 0 0 0 -C2H5 + O2 <=> C2H4O2H 1.814e+39 -11.500 14600.00 0 0 0 -C2H5 + O2 <=> C2H4 + HO2 7.561e+08 -1.010 4749.00 0 0 0 - DUPLICATE -C2H5 + O2 <=> C2H4 + HO2 4.000e-07 3.880 13620.00 0 0 0 - DUPLICATE -C2H5 + O2 <=> C2H4O1-2 + OH 1.626e+05 -0.310 6150.00 0 0 0 -C2H5 + O2 <=> CH3CHO + OH 8.265e-04 2.410 5285.00 0 0 0 -C2H4O2H <=> C2H5O2 1.203e+36 -8.130 27020.00 0 0 0 -C2H5O2 <=> CH3CHO + OH 2.520e+41 -10.200 43710.00 0 0 0 -C2H5O2 <=> C2H4 + HO2 1.815e+38 -8.450 37890.00 0 0 0 -C2H5O2 <=> C2H4O1-2 + OH 4.000e+43 -10.460 45580.00 0 0 0 -C2H4O2H <=> C2H4O1-2 + OH 8.848e+30 -6.080 20660.00 0 0 0 -C2H4O2H <=> C2H4 + HO2 3.980e+34 -7.250 23250.00 0 0 0 -C2H4O2H <=> CH3CHO + OH 1.188e+34 -9.020 29210.00 0 0 0 -C2H4O1-2 <=> CH3 + HCO 3.630e+13 0.000 57200.00 0 0 0 -C2H4O1-2 <=> CH3CHO 7.407e+12 0.000 53800.00 0 0 0 -C2H4O1-2 + OH <=> C2H3O1-2 + H2O 1.780e+07 0.000 3610.00 0 0 0 -C2H4O1-2 + H <=> C2H3O1-2 + H2 8.000e+07 0.000 9680.00 0 0 0 -C2H4O1-2 + HO2 <=> C2H3O1-2 + H2O2 1.130e+07 0.000 30430.00 0 0 0 -C2H4O1-2 + CH3O2 <=> C2H3O1-2 + CH3O2H 1.130e+07 0.000 30430.00 0 0 0 -C2H4O1-2 + C2H5O2 <=> C2H3O1-2 + C2H5O2H 1.130e+07 0.000 30430.00 0 0 0 -C2H4O1-2 + CH3 <=> C2H3O1-2 + CH4 1.070e+06 0.000 11830.00 0 0 0 -C2H4O1-2 + CH3O <=> C2H3O1-2 + CH3OH 1.200e+05 0.000 6750.00 0 0 0 -C2H3O1-2 <=> CH3CO 8.500e+14 0.000 14000.00 0 0 0 -C2H3O1-2 <=> CH2CHO 1.000e+14 0.000 14000.00 0 0 0 -CH3 + HCO <=> CH3CHO 1.750e+07 0.000 0.00 0 0 0 -CH3CHO + H <=> CH3CO + H2 1.110e+07 0.000 3110.00 0 0 0 -CH3CHO + O <=> CH3CO + OH 5.940e+06 0.000 1868.00 0 0 0 -CH3CHO + OH <=> CH3CO + H2O 2.000e+00 1.800 1300.00 0 0 0 -CH3CHO + O2 <=> CH3CO + HO2 3.010e+07 0.000 39150.00 0 0 0 -CH3CHO + CH3 <=> CH3CO + CH4 1.760e-03 2.790 4950.00 0 0 0 -CH3CHO + HO2 <=> CH3CO + H2O2 3.010e+06 0.000 11920.00 0 0 0 -CH3O2 + CH3CHO <=> CH3O2H + CH3CO 3.010e+06 0.000 11920.00 0 0 0 -CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H 3.010e+06 0.000 11920.00 0 0 0 -CH3CHO + OH <=> CH3 + HCOOH 3.000e+09 -1.080 0.00 0 0 0 -CH3CHO + OH <=> CH2CHO + H2O 1.720e-01 2.400 815.00 0 0 0 -CH3CO + H <=> CH2CO + H2 2.000e+07 0.000 0.00 0 0 0 -CH3CO + O <=> CH2CO + OH 2.000e+07 0.000 0.00 0 0 0 -CH3CO + CH3 <=> CH2CO + CH4 5.000e+07 0.000 0.00 0 0 0 -CH3CO + O2 <=> CH3CO3 1.200e+05 0.000 -1100.00 0 0 0 -CH3CO3 + HO2 <=> CH3CO3H + O2 1.750e+04 0.000 -3275.00 0 0 0 -H2O2 + CH3CO3 <=> HO2 + CH3CO3H 2.410e+06 0.000 9936.00 0 0 0 -CH4 + CH3CO3 <=> CH3 + CH3CO3H 1.810e+05 0.000 18480.00 0 0 0 -CH2O + CH3CO3 <=> HCO + CH3CO3H 1.990e+06 0.000 11660.00 0 0 0 -C2H6 + CH3CO3 <=> C2H5 + CH3CO3H 1.700e+07 0.000 20460.00 0 0 0 -CH3CO3H <=> CH3CO2 + OH 5.010e+14 0.000 40150.00 0 0 0 -CH2CO + H <=> CH2CHO 5.000e+07 0.000 12300.00 0 0 0 -CH2CHO + O2 <=> CH2O + CO + OH 2.000e+07 0.000 4200.00 0 0 0 -CH2CO + H <=> CH3 + CO 1.100e+07 0.000 3400.00 0 0 0 -CH2CO + H <=> HCCO + H2 2.000e+08 0.000 8000.00 0 0 0 -CH2CO + O <=> CH2 + CO2 1.750e+06 0.000 1350.00 0 0 0 -CH2CO + O <=> HCCO + OH 1.000e+07 0.000 8000.00 0 0 0 -CH2CO + OH <=> HCCO + H2O 1.000e+07 0.000 2000.00 0 0 0 -CH2CO + OH <=> CH2OH + CO 2.000e+06 0.000 -1010.00 0 0 0 -CH2(S) + CH2CO <=> C2H4 + CO 1.600e+08 0.000 0.00 0 0 0 -HCCO + OH <=> H2 + CO + CO 1.000e+08 0.000 0.00 0 0 0 -H + HCCO <=> CH2(S) + CO 1.100e+07 0.000 0.00 0 0 0 -HCCO + O <=> H + CO + CO 8.000e+07 0.000 0.00 0 0 0 -HCCO + O2 <=> OH + CO + CO 4.200e+04 0.000 850.00 0 0 0 -CH + CH2O <=> H + CH2CO 9.460e+07 0.000 -515.00 0 0 0 -CH + HCCO <=> CO + C2H2 5.000e+07 0.000 0.00 0 0 0 -C2H4 + H <=> C2H3 + H2 5.070e+01 1.930 12950.00 0 0 0 -C2H4 + O <=> CH3 + HCO 8.564e+00 1.880 183.00 0 0 0 -C2H4 + O <=> CH2CHO + H 4.986e+00 1.880 183.00 0 0 0 -C2H4 + OH <=> C2H3 + H2O 1.800e+00 2.000 2500.00 0 0 0 -C2H4 + CH3 <=> C2H3 + CH4 6.620e-06 3.700 9500.00 0 0 0 -C2H4 + O2 <=> C2H3 + HO2 4.000e+07 0.000 58200.00 0 0 0 -C2H4 + CH3O <=> C2H3 + CH3OH 1.200e+05 0.000 6750.00 0 0 0 -C2H4 + CH3O2 <=> C2H3 + CH3O2H 2.230e+06 0.000 17190.00 0 0 0 -C2H4 + C2H5O2 <=> C2H3 + C2H5O2H 2.230e+06 0.000 17190.00 0 0 0 -C2H4 + CH3CO3 <=> C2H3 + CH3CO3H 1.130e+07 0.000 30430.00 0 0 0 -C2H4 + CH3O2 <=> C2H4O1-2 + CH3O 2.820e+06 0.000 17110.00 0 0 0 -C2H4 + C2H5O2 <=> C2H4O1-2 + C2H5O 2.820e+06 0.000 17110.00 0 0 0 -C2H4 + HO2 <=> C2H4O1-2 + OH 2.230e+06 0.000 17190.00 0 0 0 -CH + CH4 <=> C2H4 + H 6.000e+07 0.000 0.00 0 0 0 -C2H3 + O2 <=> HCO + CH2O 4.580e+10 -1.390 1015.00 0 0 0 -C2H3 + O2 <=> HO2 + C2H2 1.337e+00 1.610 -384.00 0 0 0 -C2H3 + O2 <=> O + CH2CHO 1.000e+05 0.290 11.00 0 0 0 -CH3 + C2H3 <=> CH4 + C2H2 3.920e+05 0.000 0.00 0 0 0 -C2H3 + H <=> C2H2 + H2 3.000e+07 0.000 0.00 0 0 0 -C2H3 + OH <=> C2H2 + H2O 5.000e+06 0.000 0.00 0 0 0 -C2H2 + O2 <=> HCCO + OH 2.000e+02 1.500 30100.00 0 0 0 -O + C2H2 <=> C2H + OH 4.600e+13 -1.400 28950.00 0 0 0 -C2H2 + O <=> CH2 + CO 6.940e+00 2.000 1900.00 0 0 0 -C2H2 + O <=> HCCO + H 1.350e+01 2.000 1900.00 0 0 0 -C2H2 + OH <=> C2H + H2O 3.370e+01 2.000 14000.00 0 0 0 -C2H2 + OH <=> CH2CO + H 3.236e+07 0.000 12000.00 0 0 0 -C2H2 + OH <=> CH3 + CO 4.830e-10 4.000 -2000.00 0 0 0 -OH + C2H2 <=> H + HCCOH 5.040e-01 2.300 13500.00 0 0 0 -H + HCCOH <=> H + CH2CO 1.000e+07 0.000 0.00 0 0 0 -C2H5OH + O2 <=> PC2H4OH + HO2 2.000e+07 0.000 52800.00 0 0 0 -C2H5OH + O2 <=> SC2H4OH + HO2 1.500e+07 0.000 50150.00 0 0 0 -C2H5OH + OH <=> PC2H4OH + H2O 1.740e+05 0.270 600.00 0 0 0 -C2H5OH + OH <=> SC2H4OH + H2O 4.640e+05 0.150 0.00 0 0 0 -C2H5OH + OH <=> C2H5O + H2O 7.460e+05 0.300 1634.00 0 0 0 -C2H5OH + H <=> PC2H4OH + H2 1.230e+01 1.800 5098.00 0 0 0 -C2H5OH + H <=> SC2H4OH + H2 2.580e+01 1.650 2827.00 0 0 0 -C2H5OH + H <=> C2H5O + H2 1.500e+01 1.600 3038.00 0 0 0 -C2H5OH + HO2 <=> PC2H4OH + H2O2 1.230e-02 2.550 15750.00 0 0 0 -C2H5OH + HO2 <=> SC2H4OH + H2O2 8.200e-03 2.550 10750.00 0 0 0 -C2H5OH + HO2 <=> C2H5O + H2O2 2.500e+06 0.000 24000.00 0 0 0 -C2H5OH + CH3O2 <=> PC2H4OH + CH3O2H 1.230e-02 2.550 15750.00 0 0 0 -C2H5OH + CH3O2 <=> SC2H4OH + CH3O2H 8.200e-03 2.550 10750.00 0 0 0 -C2H5OH + CH3O2 <=> C2H5O + CH3O2H 2.500e+06 0.000 24000.00 0 0 0 -C2H5OH + O <=> PC2H4OH + OH 9.410e+01 1.700 5459.00 0 0 0 -C2H5OH + O <=> SC2H4OH + OH 1.880e+01 1.850 1824.00 0 0 0 -C2H5OH + O <=> C2H5O + OH 1.580e+01 2.000 4448.00 0 0 0 -C2H5OH + CH3 <=> PC2H4OH + CH4 1.330e-04 3.180 9362.00 0 0 0 -C2H5OH + CH3 <=> SC2H4OH + CH4 4.440e-04 2.900 7690.00 0 0 0 -C2H5OH + CH3 <=> C2H5O + CH4 1.340e-04 2.920 7452.00 0 0 0 -C2H5OH + C2H5 <=> PC2H4OH + C2H6 5.000e+04 0.000 13400.00 0 0 0 -C2H5OH + C2H5 <=> SC2H4OH + C2H6 5.000e+04 0.000 10400.00 0 0 0 -C2H4 + OH <=> PC2H4OH 4.170e+14 -2.840 1240.00 0 0 0 -SC2H4OH <=> CH3CHO + H 1.000e+14 0.000 25000.00 0 0 0 -O2C2H4OH <=> PC2H4OH + O2 3.900e+16 -1.000 30000.00 0 0 0 -O2C2H4OH <=> OH + CH2O + CH2O 3.125e+09 0.000 18900.00 0 0 0 -SC2H4OH + O2 <=> CH3CHO + HO2 3.810e+00 2.000 1641.00 0 0 0 -CH3COCH3 + OH <=> CH3COCH2 + H2O 1.250e-01 2.480 445.00 0 0 0 -CH3COCH3 + H <=> CH3COCH2 + H2 9.800e-01 2.430 5160.00 0 0 0 -CH3COCH3 + O <=> CH3COCH2 + OH 5.130e+05 0.210 4890.00 0 0 0 -CH3COCH3 + CH3 <=> CH3COCH2 + CH4 3.960e+05 0.000 9784.00 0 0 0 -CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH 4.340e+05 0.000 6460.00 0 0 0 -CH3COCH3 + O2 <=> CH3COCH2 + HO2 6.030e+07 0.000 48500.00 0 0 0 -CH3COCH3 + HO2 <=> CH3COCH2 + H2O2 1.700e+07 0.000 20460.00 0 0 0 -CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H 1.700e+07 0.000 20460.00 0 0 0 -CH3COCH2 <=> CH2CO + CH3 1.000e+14 0.000 31000.00 0 0 0 -CH3COCH2 + O2 <=> CH3COCH2O2 1.200e+05 0.000 -1100.00 0 0 0 -CH3COCH3 + CH3COCH2O2 <=> CH3COCH2 + CH3COCH2O2H 1.000e+05 0.000 5000.00 0 0 0 -CH2O + CH3COCH2O2 <=> HCO + CH3COCH2O2H 1.288e+05 0.000 9000.00 0 0 0 -HO2 + CH3COCH2O2 <=> CH3COCH2O2H + O2 1.000e+06 0.000 0.00 0 0 0 -CH3COCH2O2H <=> CH3COCH2O + OH 1.000e+16 0.000 43000.00 0 0 0 -CH3CO + CH2O <=> CH3COCH2O 1.000e+05 0.000 11900.00 0 0 0 -C2H3 + HCO <=> C2H3CHO 1.810e+07 0.000 0.00 0 0 0 -C2H3CHO + H <=> C2H3CO + H2 1.340e+07 0.000 3300.00 0 0 0 -C2H3CHO + O <=> C2H3CO + OH 5.940e+06 0.000 1868.00 0 0 0 -C2H3CHO + H <=> C2H4 + HCO 2.000e+07 0.000 3500.00 0 0 0 -C2H3CHO + O <=> CH2CO + HCO + H 5.000e+01 1.760 76.00 0 0 0 -C2H3CHO + OH <=> C2H3CO + H2O 9.240e+00 1.500 -962.00 0 0 0 -C2H3CHO + O2 <=> C2H3CO + HO2 1.005e+07 0.000 40700.00 0 0 0 -C2H3CHO + HO2 <=> C2H3CO + H2O2 3.010e+06 0.000 11920.00 0 0 0 -C2H3CHO + CH3 <=> C2H3CO + CH4 2.608e+00 1.780 5911.00 0 0 0 -C2H3CHO + C2H3 <=> C2H3CO + C2H4 1.740e+06 0.000 8440.00 0 0 0 -C2H3CHO + CH3O <=> C2H3CO + CH3OH 1.000e+06 0.000 3300.00 0 0 0 -C2H3CHO + CH3O2 <=> C2H3CO + CH3O2H 3.010e+06 0.000 11920.00 0 0 0 -C2H3 + CO <=> C2H3CO 1.510e+05 0.000 4810.00 0 0 0 -C2H3CO + O2 <=> CH2CHO + CO2 5.400e+14 -2.720 7000.00 0 0 0 -C2H3CO + O <=> C2H3 + CO2 1.000e+08 0.000 0.00 0 0 0 -C2H5 + HCO <=> C2H5CHO 1.810e+07 0.000 0.00 0 0 0 -C2H5CHO + H <=> C2H5CO + H2 4.000e+07 0.000 4200.00 0 0 0 -C2H5CHO + O <=> C2H5CO + OH 5.000e+06 0.000 1790.00 0 0 0 -C2H5CHO + OH <=> C2H5CO + H2O 2.690e+04 0.760 -340.00 0 0 0 -C2H5CHO + CH3 <=> C2H5CO + CH4 2.608e+00 1.780 5911.00 0 0 0 -C2H5CHO + HO2 <=> C2H5CO + H2O2 2.800e+06 0.000 13600.00 0 0 0 -C2H5CHO + CH3O <=> C2H5CO + CH3OH 1.000e+06 0.000 3300.00 0 0 0 -C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H 3.010e+06 0.000 11920.00 0 0 0 -C2H5CHO + C2H5 <=> C2H5CO + C2H6 1.000e+06 0.000 8000.00 0 0 0 -C2H5CHO + C2H5O <=> C2H5CO + C2H5OH 6.026e+05 0.000 3300.00 0 0 0 -C2H5CHO + C2H5O2 <=> C2H5CO + C2H5O2H 3.010e+06 0.000 11920.00 0 0 0 -C2H5CHO + O2 <=> C2H5CO + HO2 1.005e+07 0.000 40700.00 0 0 0 -C2H5CHO + CH3CO3 <=> C2H5CO + CH3CO3H 3.010e+06 0.000 11920.00 0 0 0 -C2H5CHO + C2H3 <=> C2H5CO + C2H4 1.700e+06 0.000 8440.00 0 0 0 -C2H5 + CO <=> C2H5CO 1.510e+05 0.000 4810.00 0 0 0 -CH3OCH3 + OH <=> CH3OCH2 + H2O 9.350e-01 2.290 -781.00 0 0 0 -CH3OCH3 + H <=> CH3OCH2 + H2 3.612e-02 2.880 2996.00 0 0 0 -CH3OCH3 + O <=> CH3OCH2 + OH 7.750e+02 1.360 2250.00 0 0 0 -CH3OCH3 + HO2 <=> CH3OCH2 + H2O2 1.344e+07 0.000 17690.00 0 0 0 -CH3OCH3 + CH3O2 <=> CH3OCH2 + CH3O2H 1.344e+07 0.000 17690.00 0 0 0 -CH3OCH3 + CH3 <=> CH3OCH2 + CH4 1.445e-12 5.730 5699.00 0 0 0 -CH3OCH3 + O2 <=> CH3OCH2 + HO2 4.100e+07 0.000 44910.00 0 0 0 -CH3OCH3 + CH3O <=> CH3OCH2 + CH3OH 6.020e+05 0.000 4074.00 0 0 0 -CH3OCH3 + CH3OCH2O2 <=> CH3OCH2 + CH3OCH2O2H 5.000e+06 0.000 17690.00 0 0 0 -CH3OCH3 + O2CHO <=> CH3OCH2 + HO2CHO 4.425e-02 2.600 13910.00 0 0 0 -CH3OCH3 + OCHO <=> CH3OCH2 + HCOOH 1.000e+07 0.000 17690.00 0 0 0 -CH3OCH2 <=> CH2O + CH3 1.600e+13 0.000 25500.00 0 0 0 -CH3OCH2 + CH3O <=> CH3OCH3 + CH2O 2.410e+07 0.000 0.00 0 0 0 -CH3OCH2 + CH2O <=> CH3OCH3 + HCO 5.490e-03 2.800 5862.00 0 0 0 -CH3OCH2 + CH3CHO <=> CH3OCH3 + CH3CO 1.260e+06 0.000 8499.00 0 0 0 -CH3OCH2 + O2 <=> CH3OCH2O2 2.000e+06 0.000 0.00 0 0 0 -CH3OCH2O2 + CH2O <=> CH3OCH2O2H + HCO 1.000e+06 0.000 11660.00 0 0 0 -CH3OCH2O2 + CH3CHO <=> CH3OCH2O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -CH3OCH2O2 + CH3OCH2O2 <=> O2 + CH3OCH2O + CH3OCH2O 2.210e+17 -4.500 0.00 0 0 0 -CH3OCH2O + OH <=> CH3OCH2O2H 2.000e+07 0.000 0.00 0 0 0 -CH3O + CH2O <=> CH3OCH2O 1.000e+05 0.000 11900.00 0 0 0 -CH3OCH2O2 <=> CH2OCH2O2H 6.000e+10 0.000 21580.00 0 0 0 -CH2OCH2O2H <=> OH + CH2O + CH2O 1.500e+13 0.000 20760.00 0 0 0 -CH2OCH2O2H + O2 <=> O2CH2OCH2O2H 7.000e+05 0.000 0.00 0 0 0 -O2CH2OCH2O2H <=> HO2CH2OCHO + OH 4.000e+10 0.000 18580.00 0 0 0 -NC3H7 + H <=> C3H8 1.000e+08 0.000 0.00 0 0 0 -IC3H7 + H <=> C3H8 1.000e+08 0.000 0.00 0 0 0 -C3H8 + O2 <=> IC3H7 + HO2 2.000e+07 0.000 49640.00 0 0 0 -C3H8 + O2 <=> NC3H7 + HO2 6.000e+07 0.000 52290.00 0 0 0 -H + C3H8 <=> H2 + IC3H7 1.300e+00 2.400 4471.00 0 0 0 -H + C3H8 <=> H2 + NC3H7 1.330e+00 2.540 6756.00 0 0 0 -C3H8 + O <=> IC3H7 + OH 5.490e-01 2.500 3140.00 0 0 0 -C3H8 + O <=> NC3H7 + OH 3.710e+00 2.400 5505.00 0 0 0 -C3H8 + OH <=> NC3H7 + H2O 1.054e+04 0.970 1586.00 0 0 0 -C3H8 + OH <=> IC3H7 + H2O 4.670e+01 1.610 -35.00 0 0 0 -C3H8 + HO2 <=> IC3H7 + H2O2 5.880e-02 2.500 14860.00 0 0 0 -C3H8 + HO2 <=> NC3H7 + H2O2 8.100e-02 2.500 16690.00 0 0 0 -CH3 + C3H8 <=> CH4 + IC3H7 6.400e-02 2.170 7520.00 0 0 0 -CH3 + C3H8 <=> CH4 + NC3H7 9.040e-07 3.650 7154.00 0 0 0 -IC3H7 + C3H8 <=> NC3H7 + C3H8 3.000e+04 0.000 12900.00 0 0 0 -C2H3 + C3H8 <=> C2H4 + IC3H7 1.000e+05 0.000 10400.00 0 0 0 -C2H3 + C3H8 <=> C2H4 + NC3H7 1.000e+05 0.000 10400.00 0 0 0 -C2H5 + C3H8 <=> C2H6 + IC3H7 1.000e+05 0.000 10400.00 0 0 0 -C2H5 + C3H8 <=> C2H6 + NC3H7 1.000e+05 0.000 10400.00 0 0 0 -C3H8 + C3H5-A <=> NC3H7 + C3H6 7.940e+05 0.000 20500.00 0 0 0 -C3H8 + C3H5-A <=> IC3H7 + C3H6 7.940e+05 0.000 16200.00 0 0 0 -C3H8 + CH3O <=> NC3H7 + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -C3H8 + CH3O <=> IC3H7 + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -CH3O2 + C3H8 <=> CH3O2H + NC3H7 8.100e-02 2.500 16690.00 0 0 0 -CH3O2 + C3H8 <=> CH3O2H + IC3H7 5.880e-02 2.500 14860.00 0 0 0 -C2H5O2 + C3H8 <=> C2H5O2H + NC3H7 8.100e-02 2.500 16690.00 0 0 0 -C2H5O2 + C3H8 <=> C2H5O2H + IC3H7 5.880e-02 2.500 14860.00 0 0 0 -NC3H7O2 + C3H8 <=> NC3H7O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -NC3H7O2 + C3H8 <=> NC3H7O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -IC3H7O2 + C3H8 <=> IC3H7O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -IC3H7O2 + C3H8 <=> IC3H7O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -C3H8 + CH3CO3 <=> IC3H7 + CH3CO3H 2.000e+06 0.000 17000.00 0 0 0 -C3H8 + CH3CO3 <=> NC3H7 + CH3CO3H 1.700e+07 0.000 20460.00 0 0 0 -C3H8 + O2CHO <=> NC3H7 + HO2CHO 5.520e-02 2.550 16480.00 0 0 0 -C3H8 + O2CHO <=> IC3H7 + HO2CHO 1.475e-02 2.600 13910.00 0 0 0 -H + C3H6 <=> IC3H7 2.640e+07 0.000 2160.00 0 0 0 -IC3H7 + H <=> C2H5 + CH3 2.000e+07 0.000 0.00 0 0 0 -IC3H7 + O2 <=> C3H6 + HO2 4.500e-25 0.000 5020.00 0 0 0 -IC3H7 + OH <=> C3H6 + H2O 2.410e+07 0.000 0.00 0 0 0 -IC3H7 + O <=> CH3COCH3 + H 4.818e+07 0.000 0.00 0 0 0 -IC3H7 + O <=> CH3CHO + CH3 4.818e+07 0.000 0.00 0 0 0 -NC3H7 <=> CH3 + C2H4 9.970e+40 -8.600 41430.00 0 0 0 -NC3H7 <=> H + C3H6 8.780e+39 -8.100 46580.00 0 0 0 -NC3H7 + O2 <=> C3H6 + HO2 3.000e-25 0.000 3000.00 0 0 0 -C2H5CHO + NC3H7 <=> C2H5CO + C3H8 1.700e+06 0.000 8440.00 0 0 0 -C2H5CHO + IC3H7 <=> C2H5CO + C3H8 1.700e+06 0.000 8440.00 0 0 0 -C2H5CHO + C3H5-A <=> C2H5CO + C3H6 1.700e+06 0.000 8440.00 0 0 0 -C3H6 <=> C3H5-S + H 7.710e+69 -16.090 140000.00 0 0 0 -C3H6 <=> C3H5-T + H 5.620e+71 -16.580 139300.00 0 0 0 -C3H6 + O <=> C2H5 + HCO 1.580e+01 1.760 -1216.00 0 0 0 -C3H6 + O <=> CH2CO + CH3 + H 2.500e+01 1.760 76.00 0 0 0 -C3H6 + O <=> CH3CHCO + H + H 2.500e+01 1.760 76.00 0 0 0 -C3H6 + O <=> C3H5-A + OH 5.240e+05 0.700 5884.00 0 0 0 -C3H6 + O <=> C3H5-S + OH 1.200e+05 0.700 8959.00 0 0 0 -C3H6 + O <=> C3H5-T + OH 6.030e+04 0.700 7632.00 0 0 0 -C3H6 + OH <=> C3H5-A + H2O 3.120e+00 2.000 -298.00 0 0 0 -C3H6 + OH <=> C3H5-S + H2O 2.110e+00 2.000 2778.00 0 0 0 -C3H6 + OH <=> C3H5-T + H2O 1.110e+00 2.000 1451.00 0 0 0 -C3H6 + HO2 <=> C3H5-A + H2O2 2.700e-02 2.500 12340.00 0 0 0 -C3H6 + HO2 <=> C3H5-S + H2O2 1.800e-02 2.500 27620.00 0 0 0 -C3H6 + HO2 <=> C3H5-T + H2O2 9.000e-03 2.500 23590.00 0 0 0 -C3H6 + H <=> C3H5-A + H2 1.730e-01 2.500 2490.00 0 0 0 -C3H6 + H <=> C3H5-T + H2 4.000e-01 2.500 9790.00 0 0 0 -C3H6 + H <=> C3H5-S + H2 8.040e-01 2.500 12283.00 0 0 0 -C3H6 + O2 <=> C3H5-A + HO2 4.000e+06 0.000 39900.00 0 0 0 -C3H6 + O2 <=> C3H5-S + HO2 2.000e+06 0.000 62900.00 0 0 0 -C3H6 + O2 <=> C3H5-T + HO2 1.400e+06 0.000 60700.00 0 0 0 -C3H6 + CH3 <=> C3H5-A + CH4 2.210e-06 3.500 5675.00 0 0 0 -C3H6 + CH3 <=> C3H5-S + CH4 1.348e-06 3.500 12850.00 0 0 0 -C3H6 + CH3 <=> C3H5-T + CH4 8.400e-07 3.500 11660.00 0 0 0 -C3H6 + C2H5 <=> C3H5-A + C2H6 1.000e+05 0.000 9800.00 0 0 0 -C3H6 + CH3CO3 <=> C3H5-A + CH3CO3H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + CH3O2 <=> C3H5-A + CH3O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + HO2 <=> C3H6O1-2 + OH 1.290e+06 0.000 14900.00 0 0 0 -C3H6 + C2H5O2 <=> C3H5-A + C2H5O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + NC3H7O2 <=> C3H5-A + NC3H7O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + IC3H7O2 <=> C3H5-A + IC3H7O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + OH <=> C3H6OH 9.930e+05 0.000 -960.00 0 0 0 -C3H6OH + O2 <=> HOC3H6O2 1.200e+05 0.000 -1100.00 0 0 0 -HOC3H6O2 <=> CH3CHO + CH2O + OH 1.250e+10 0.000 18900.00 0 0 0 -C3H5-A + H <=> C3H4-A + H2 1.800e+07 0.000 0.00 0 0 0 -C3H5-A + O <=> C2H3CHO + H 6.000e+07 0.000 0.00 0 0 0 -C3H5-A + OH <=> C3H4-A + H2O 6.000e+06 0.000 0.00 0 0 0 -C3H5-A + HCO <=> C3H6 + CO 6.000e+07 0.000 0.00 0 0 0 -C3H5-A + CH3 <=> C3H4-A + CH4 3.000e+06 -0.320 -131.00 0 0 0 -C3H5-A + CH3O2 <=> C3H5O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -C3H5-A + C2H5 <=> C2H6 + C3H4-A 4.000e+05 0.000 0.00 0 0 0 -C3H5-A + C2H5 <=> C2H4 + C3H6 4.000e+05 0.000 0.00 0 0 0 -C3H5-A + C2H3 <=> C2H4 + C3H4-A 1.000e+06 0.000 0.00 0 0 0 -C3H5-A + C3H5-A <=> C3H4-A + C3H6 8.430e+04 0.000 -262.00 0 0 0 -C3H5-A + HO2 <=> C3H5O + OH 7.000e+06 0.000 -1000.00 0 0 0 -C3H5-S + H <=> C3H4-P + H2 3.340e+06 0.000 0.00 0 0 0 -C3H5-S + O <=> C2H4 + HCO 6.000e+07 0.000 0.00 0 0 0 -C3H5-S + OH <=> C2H4 + HCO + H 5.000e+06 0.000 0.00 0 0 0 -C3H5-S + O2 <=> CH3CHO + HCO 1.000e+05 0.000 0.00 0 0 0 -C3H5-S + HO2 <=> C2H4 + HCO + OH 2.000e+07 0.000 0.00 0 0 0 -C3H5-S + HCO <=> C3H6 + CO 9.000e+07 0.000 0.00 0 0 0 -C3H5-S + CH3 <=> C3H4-P + CH4 1.000e+05 0.000 0.00 0 0 0 -C3H5-T + H <=> C3H4-P + H2 3.340e+06 0.000 0.00 0 0 0 -C3H5-T + O <=> CH3 + CH2CO 6.000e+07 0.000 0.00 0 0 0 -C3H5-T + OH <=> CH3 + CH2CO + H 5.000e+06 0.000 0.00 0 0 0 -C3H5-T + O2 <=> CH3CO + CH2O 1.000e+05 0.000 0.00 0 0 0 -C3H5-T + HO2 <=> CH3 + CH2CO + OH 2.000e+07 0.000 0.00 0 0 0 -C3H5-T + HCO <=> C3H6 + CO 9.000e+07 0.000 0.00 0 0 0 -C3H5-T + CH3 <=> C3H4-P + CH4 1.000e+05 0.000 0.00 0 0 0 -C3H4-A + H <=> C3H3 + H2 1.300e+00 2.000 5500.00 0 0 0 -C3H4-A + O <=> C2H4 + CO 2.000e+01 1.800 1000.00 0 0 0 -C3H4-A + OH <=> C3H3 + H2O 5.300e+00 2.000 2000.00 0 0 0 -C3H4-A + CH3 <=> C3H3 + CH4 1.300e+06 0.000 7700.00 0 0 0 -C3H4-A + C2H <=> C2H2 + C3H3 1.000e+07 0.000 0.00 0 0 0 -C3H4-A + C3H4-A <=> C3H5-A + C3H3 5.000e+08 0.000 64746.70 0 0 0 -C3H4-A + C3H5-A <=> C3H3 + C3H6 2.000e+05 0.000 7700.00 0 0 0 -C3H4-P + H <=> C3H3 + H2 1.300e+00 2.000 5500.00 0 0 0 -C3H4-P + C3H3 <=> C3H4-A + C3H3 6.140e+00 1.740 10450.00 0 0 0 -C3H4-P + O <=> HCCO + CH3 7.300e+06 0.000 2250.00 0 0 0 -C3H4-P + O <=> C2H4 + CO 1.000e+07 0.000 2250.00 0 0 0 -C3H4-P + OH <=> C3H3 + H2O 1.000e+00 2.000 100.00 0 0 0 -C3H4-P + C2H <=> C2H2 + C3H3 1.000e+07 0.000 0.00 0 0 0 -C3H4-P + CH3 <=> C3H3 + CH4 1.800e+06 0.000 7700.00 0 0 0 -C3H4-P + C2H3 <=> C3H3 + C2H4 1.000e+06 0.000 7700.00 0 0 0 -C3H4-P + C3H5-A <=> C3H3 + C3H6 1.000e+06 0.000 7700.00 0 0 0 -C3H3 + H <=> C3H4-P 1.500e+07 0.000 0.00 0 0 0 -C3H3 + H <=> C3H4-A 2.500e+06 0.000 0.00 0 0 0 -C3H3 + H <=> C3H2 + H2 5.000e+07 0.000 1000.00 0 0 0 -C3H3 + O <=> CH2O + C2H 2.000e+07 0.000 0.00 0 0 0 -C3H3 + OH <=> C3H2 + H2O 2.000e+07 0.000 0.00 0 0 0 -C3H3 + O2 <=> CH2CO + HCO 3.000e+04 0.000 2868.00 0 0 0 -C3H3 + HO2 <=> OH + CO + C2H3 8.000e+05 0.000 0.00 0 0 0 -C3H3 + HO2 <=> C3H4-A + O2 3.000e+05 0.000 0.00 0 0 0 -C3H3 + HO2 <=> C3H4-P + O2 2.500e+06 0.000 0.00 0 0 0 -C3H3 + HCO <=> C3H4-A + CO 2.500e+07 0.000 0.00 0 0 0 -C3H3 + HCO <=> C3H4-P + CO 2.500e+07 0.000 0.00 0 0 0 -C3H3 + HCCO <=> C4H4 + CO 2.500e+07 0.000 0.00 0 0 0 -C3H3 + CH <=> C4H3-I + H 5.000e+07 0.000 0.00 0 0 0 -C3H3 + CH2 <=> C4H4 + H 5.000e+07 0.000 0.00 0 0 0 -C2H5 + C2H <=> C3H3 + CH3 1.810e+07 0.000 0.00 0 0 0 -C3H2 + H <=> C3H3 1.000e+07 0.000 0.00 0 0 0 -C3H2 + O <=> C2H2 + CO 6.800e+07 0.000 0.00 0 0 0 -C3H2 + OH <=> HCO + C2H2 6.800e+07 0.000 0.00 0 0 0 -C3H2 + O2 <=> HCCO + H + CO 2.000e+06 0.000 1000.00 0 0 0 -C3H2 + CH <=> C4H2 + H 5.000e+07 0.000 0.00 0 0 0 -C3H2 + CH2 <=> C4H3-N + H 5.000e+07 0.000 0.00 0 0 0 -C3H2 + CH3 <=> C4H4 + H 5.000e+06 0.000 0.00 0 0 0 -C3H2 + HCCO <=> C4H3-N + CO 1.000e+07 0.000 0.00 0 0 0 -C3H2 + O2 <=> HCO + HCCO 5.000e+07 0.000 0.00 0 0 0 -CH3CHCO + OH <=> C2H5 + CO2 1.730e+06 0.000 -1010.00 0 0 0 -CH3CHCO + OH <=> SC2H4OH + CO 2.000e+06 0.000 -1010.00 0 0 0 -CH3CHCO + H <=> C2H5 + CO 4.400e+06 0.000 1459.00 0 0 0 -CH3CHCO + O <=> CH3CHO + CO 3.200e+06 0.000 -437.00 0 0 0 -NC3H7 + HO2 <=> NC3H7O + OH 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7 + HO2 <=> IC3H7O + OH 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + NC3H7 <=> CH3O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + IC3H7 <=> CH3O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7 + O2 <=> NC3H7O2 4.520e+06 0.000 0.00 0 0 0 -IC3H7 + O2 <=> IC3H7O2 7.540e+06 0.000 0.00 0 0 0 -NC3H7O2 + CH2O <=> NC3H7O2H + HCO 5.600e+06 0.000 13600.00 0 0 0 -NC3H7O2 + CH3CHO <=> NC3H7O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -IC3H7O2 + CH2O <=> IC3H7O2H + HCO 5.600e+06 0.000 13600.00 0 0 0 -IC3H7O2 + CH3CHO <=> IC3H7O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -NC3H7O2 + HO2 <=> NC3H7O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -IC3H7O2 + HO2 <=> IC3H7O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -C2H4 + NC3H7O2 <=> C2H3 + NC3H7O2H 1.130e+07 0.000 30430.00 0 0 0 -C2H4 + IC3H7O2 <=> C2H3 + IC3H7O2H 1.130e+07 0.000 30430.00 0 0 0 -CH3OH + NC3H7O2 <=> CH2OH + NC3H7O2H 6.300e+06 0.000 19360.00 0 0 0 -CH3OH + IC3H7O2 <=> CH2OH + IC3H7O2H 6.300e+06 0.000 19360.00 0 0 0 -C2H3CHO + NC3H7O2 <=> C2H3CO + NC3H7O2H 2.800e+06 0.000 13600.00 0 0 0 -C2H3CHO + IC3H7O2 <=> C2H3CO + IC3H7O2H 2.800e+06 0.000 13600.00 0 0 0 -CH4 + NC3H7O2 <=> CH3 + NC3H7O2H 1.120e+07 0.000 24640.00 0 0 0 -CH4 + IC3H7O2 <=> CH3 + IC3H7O2H 1.120e+07 0.000 24640.00 0 0 0 -NC3H7O2 + CH3O2 <=> NC3H7O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + CH3O2 <=> IC3H7O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -H2 + NC3H7O2 <=> H + NC3H7O2H 3.010e+07 0.000 26030.00 0 0 0 -H2 + IC3H7O2 <=> H + IC3H7O2H 3.010e+07 0.000 26030.00 0 0 0 -IC3H7O2 + C2H6 <=> IC3H7O2H + C2H5 1.700e+07 0.000 20460.00 0 0 0 -NC3H7O2 + C2H6 <=> NC3H7O2H + C2H5 1.700e+07 0.000 20460.00 0 0 0 -IC3H7O2 + C2H5CHO <=> IC3H7O2H + C2H5CO 2.000e+05 0.000 9500.00 0 0 0 -NC3H7O2 + C2H5CHO <=> NC3H7O2H + C2H5CO 2.000e+05 0.000 9500.00 0 0 0 -IC3H7O2 + CH3CO3 <=> IC3H7O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -NC3H7O2 + CH3CO3 <=> NC3H7O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + C2H5O2 <=> IC3H7O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -NC3H7O2 + C2H5O2 <=> NC3H7O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + IC3H7O2 <=> O2 + IC3H7O + IC3H7O 1.400e+10 -1.610 1860.00 0 0 0 -NC3H7O2 + NC3H7O2 <=> O2 + NC3H7O + NC3H7O 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + NC3H7O2 <=> IC3H7O + NC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC3H7O2 + CH3 <=> IC3H7O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + C2H5 <=> IC3H7O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + IC3H7 <=> IC3H7O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + NC3H7 <=> IC3H7O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + C3H5-A <=> IC3H7O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + CH3 <=> NC3H7O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + C2H5 <=> NC3H7O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + IC3H7 <=> NC3H7O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + NC3H7 <=> NC3H7O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + C3H5-A <=> NC3H7O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2H <=> NC3H7O + OH 1.500e+16 0.000 42500.00 0 0 0 -IC3H7O2H <=> IC3H7O + OH 9.450e+15 0.000 42600.00 0 0 0 -C2H5 + CH2O <=> NC3H7O 1.000e+05 0.000 3496.00 0 0 0 -C2H5CHO + H <=> NC3H7O 4.000e+06 0.000 6260.00 0 0 0 -CH3 + CH3CHO <=> IC3H7O 1.000e+05 0.000 9256.00 0 0 0 -CH3COCH3 + H <=> IC3H7O 2.000e+06 0.000 7270.00 0 0 0 -IC3H7O + O2 <=> CH3COCH3 + HO2 9.090e+03 0.000 390.00 0 0 0 -NC3H7O2 <=> C3H6OOH1-2 6.000e+11 0.000 26850.00 0 0 0 -NC3H7O2 <=> C3H6OOH1-3 1.125e+11 0.000 24400.00 0 0 0 -IC3H7O2 <=> C3H6OOH2-1 1.800e+12 0.000 29400.00 0 0 0 -IC3H7O2 <=> C3H6OOH2-2 1.230e+35 -6.960 48880.00 0 0 0 -C3H6OOH1-2 <=> C3H6O1-2 + OH 6.000e+11 0.000 22000.00 0 0 0 -C3H6OOH1-3 <=> C3H6O1-3 + OH 7.500e+10 0.000 15250.00 0 0 0 -C3H6OOH2-1 <=> C3H6O1-2 + OH 6.000e+11 0.000 22000.00 0 0 0 -C3H6 + HO2 <=> C3H6OOH1-2 1.000e+05 0.000 11000.00 0 0 0 -C3H6 + HO2 <=> C3H6OOH2-1 1.000e+05 0.000 11750.00 0 0 0 -C3H6OOH1-3 <=> OH + CH2O + C2H4 3.035e+15 -0.790 27400.00 0 0 0 -C3H6OOH2-1 <=> C2H3OOH + CH3 6.540e+27 -5.140 38320.00 0 0 0 -C3H6OOH1-2 <=> C2H4 + CH2O + OH 1.310e+33 -7.010 48120.00 0 0 0 -C3H6OOH2-2 <=> CH3COCH3 + OH 9.000e+14 0.000 1500.00 0 0 0 -C3H6OOH1-2 + O2 <=> C3H6OOH1-2O2 5.000e+06 0.000 0.00 0 0 0 -C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2 4.520e+06 0.000 0.00 0 0 0 -C3H6OOH2-1 + O2 <=> C3H6OOH2-1O2 4.520e+06 0.000 0.00 0 0 0 -C3H6OOH1-2O2 <=> C3KET12 + OH 6.000e+11 0.000 26400.00 0 0 0 -C3H6OOH1-3O2 <=> C3KET13 + OH 7.500e+10 0.000 21400.00 0 0 0 -C3H6OOH2-1O2 <=> CH3COCH2O2H + OH 3.000e+11 0.000 23850.00 0 0 0 -C3H6OOH2-1O2 <=> C3H51-2,3OOH 1.125e+11 0.000 24400.00 0 0 0 -C3H6OOH1-2O2 <=> C3H51-2,3OOH 9.000e+11 0.000 29400.00 0 0 0 -C3H51-2,3OOH <=> AC3H5OOH + HO2 2.560e+13 -0.490 17770.00 0 0 0 -C3H6OOH1-3O2 <=> C3H52-1,3OOH 6.000e+11 0.000 26850.00 0 0 0 -C3H52-1,3OOH <=> AC3H5OOH + HO2 1.150e+14 -0.630 17250.00 0 0 0 -C3KET12 <=> CH3CHO + HCO + OH 9.450e+15 0.000 43000.00 0 0 0 -C3KET13 <=> CH2O + CH2CHO + OH 1.000e+16 0.000 43000.00 0 0 0 -CH3COCH2O2H <=> CH2O + CH3CO + OH 1.000e+16 0.000 43000.00 0 0 0 -C3H5O + OH <=> AC3H5OOH 2.000e+07 0.000 0.00 0 0 0 -C3H5O <=> C2H3CHO + H 1.000e+14 0.000 29100.00 0 0 0 -C2H3 + CH2O <=> C3H5O 1.500e+05 0.000 10600.00 0 0 0 -C3H5O + O2 <=> C2H3CHO + HO2 1.000e+06 0.000 6000.00 0 0 0 -C2H3OOH <=> CH2CHO + OH 8.400e+14 0.000 43000.00 0 0 0 -C3H6O1-2 <=> C2H4 + CH2O 6.000e+14 0.000 60000.00 0 0 0 -C3H6O1-2 + OH <=> CH2O + C2H3 + H2O 5.000e+06 0.000 0.00 0 0 0 -C3H6O1-2 + H <=> CH2O + C2H3 + H2 2.630e+01 2.000 5000.00 0 0 0 -C3H6O1-2 + O <=> CH2O + C2H3 + OH 8.430e+07 0.000 5200.00 0 0 0 -C3H6O1-2 + HO2 <=> CH2O + C2H3 + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C3H6O1-2 + CH3O2 <=> CH2O + C2H3 + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C3H6O1-2 + CH3 <=> CH2O + C2H3 + CH4 2.000e+05 0.000 10000.00 0 0 0 -C3H6O1-3 <=> C2H4 + CH2O 6.000e+14 0.000 60000.00 0 0 0 -C3H6O1-3 + OH <=> CH2O + C2H3 + H2O 5.000e+06 0.000 0.00 0 0 0 -C3H6O1-3 + O <=> CH2O + C2H3 + OH 8.430e+07 0.000 5200.00 0 0 0 -C3H6O1-3 + H <=> CH2O + C2H3 + H2 2.630e+01 2.000 5000.00 0 0 0 -C3H6O1-3 + CH3O2 <=> CH2O + C2H3 + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C3H6O1-3 + HO2 <=> CH2O + C2H3 + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C3H6O1-3 + CH3 <=> CH2O + C2H3 + CH4 2.000e+05 0.000 10000.00 0 0 0 -IC3H7O2 <=> C3H6 + HO2 1.015e+43 -9.410 41490.00 0 0 0 -NC3H7O2 <=> C3H6 + HO2 5.044e+38 -8.110 40490.00 0 0 0 -PC4H9 + H <=> C4H10 3.610e+07 0.000 0.00 0 0 0 -SC4H9 + H <=> C4H10 3.610e+07 0.000 0.00 0 0 0 -C4H10 + O2 <=> PC4H9 + HO2 6.000e+07 0.000 52340.00 0 0 0 -C4H10 + O2 <=> SC4H9 + HO2 4.000e+07 0.000 49800.00 0 0 0 -C4H10 + C3H5-A <=> PC4H9 + C3H6 7.940e+05 0.000 20500.00 0 0 0 -C4H10 + C3H5-A <=> SC4H9 + C3H6 3.160e+05 0.000 16400.00 0 0 0 -C4H10 + C2H5 <=> PC4H9 + C2H6 1.580e+05 0.000 12300.00 0 0 0 -C4H10 + C2H5 <=> SC4H9 + C2H6 1.000e+05 0.000 10400.00 0 0 0 -C4H10 + C2H3 <=> PC4H9 + C2H4 1.000e+06 0.000 18000.00 0 0 0 -C4H10 + C2H3 <=> SC4H9 + C2H4 8.000e+05 0.000 16800.00 0 0 0 -C4H10 + CH3 <=> PC4H9 + CH4 9.040e-07 3.650 7154.00 0 0 0 -C4H10 + CH3 <=> SC4H9 + CH4 3.020e-06 3.460 5481.00 0 0 0 -C4H10 + H <=> PC4H9 + H2 1.880e-01 2.750 6280.00 0 0 0 -C4H10 + H <=> SC4H9 + H2 2.600e+00 2.400 4471.00 0 0 0 -C4H10 + OH <=> PC4H9 + H2O 1.054e+04 0.970 1586.00 0 0 0 -C4H10 + OH <=> SC4H9 + H2O 9.340e+01 1.610 -35.00 0 0 0 -C4H10 + O <=> PC4H9 + OH 1.130e+08 0.000 7850.00 0 0 0 -C4H10 + O <=> SC4H9 + OH 5.620e+07 0.000 5200.00 0 0 0 -C4H10 + HO2 <=> PC4H9 + H2O2 8.100e-02 2.500 16690.00 0 0 0 -C4H10 + HO2 <=> SC4H9 + H2O2 1.176e-01 2.500 14860.00 0 0 0 -C4H10 + CH3O <=> PC4H9 + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -C4H10 + CH3O <=> SC4H9 + CH3OH 6.000e+05 0.000 7000.00 0 0 0 -C4H10 + C2H5O <=> PC4H9 + C2H5OH 3.000e+05 0.000 7000.00 0 0 0 -C4H10 + C2H5O <=> SC4H9 + C2H5OH 6.000e+05 0.000 7000.00 0 0 0 -C4H10 + PC4H9 <=> SC4H9 + C4H10 1.000e+05 0.000 10400.00 0 0 0 -C4H10 + CH3CO3 <=> PC4H9 + CH3CO3H 1.700e+07 0.000 20460.00 0 0 0 -C4H10 + CH3CO3 <=> SC4H9 + CH3CO3H 1.120e+07 0.000 17700.00 0 0 0 -C4H10 + O2CHO <=> PC4H9 + HO2CHO 1.680e+07 0.000 20440.00 0 0 0 -C4H10 + O2CHO <=> SC4H9 + HO2CHO 1.120e+07 0.000 17690.00 0 0 0 -CH3O2 + C4H10 <=> CH3O2H + PC4H9 8.100e-02 2.500 16690.00 0 0 0 -CH3O2 + C4H10 <=> CH3O2H + SC4H9 1.176e-01 2.500 14860.00 0 0 0 -C2H5O2 + C4H10 <=> C2H5O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -C2H5O2 + C4H10 <=> C2H5O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -NC3H7O2 + C4H10 <=> NC3H7O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -NC3H7O2 + C4H10 <=> NC3H7O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -IC3H7O2 + C4H10 <=> IC3H7O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -IC3H7O2 + C4H10 <=> IC3H7O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -PC4H9O2 + C3H8 <=> PC4H9O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -PC4H9O2 + C3H8 <=> PC4H9O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -PC4H9O2 + C4H10 <=> PC4H9O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -PC4H9O2 + C4H10 <=> PC4H9O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -SC4H9O2 + C3H8 <=> SC4H9O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -SC4H9O2 + C3H8 <=> SC4H9O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -SC4H9O2 + C4H10 <=> SC4H9O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -SC4H9O2 + C4H10 <=> SC4H9O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -C2H5 + C2H4 <=> PC4H9 1.320e-02 2.480 6130.00 0 0 0 -C3H6 + CH3 <=> SC4H9 1.760e-02 2.480 6130.00 0 0 0 -C4H8-1 + H <=> PC4H9 2.500e+05 0.510 2620.00 0 0 0 -C4H8-2 + H <=> SC4H9 2.500e+05 0.510 2620.00 0 0 0 -C4H8-1 + H <=> SC4H9 4.240e+05 0.510 1230.00 0 0 0 -PC4H9 + O2 <=> C4H8-1 + HO2 2.000e-24 0.000 5000.00 0 0 0 -SC4H9 + O2 <=> C4H8-1 + HO2 2.000e-24 0.000 5000.00 0 0 0 -SC4H9 + O2 <=> C4H8-2 + HO2 2.000e-24 0.000 5000.00 0 0 0 -C2H3 + C2H5 <=> C4H8-1 9.000e+06 0.000 0.00 0 0 0 -H + C4H71-3 <=> C4H8-1 5.000e+07 0.000 0.00 0 0 0 -C4H8-1 + O2 <=> C4H71-3 + HO2 2.000e+07 0.000 37190.00 0 0 0 -C4H8-1 + H <=> C4H71-1 + H2 7.810e-01 2.500 12290.00 0 0 0 -C4H8-1 + H <=> C4H71-2 + H2 3.900e-01 2.500 5821.00 0 0 0 -C4H8-1 + H <=> C4H71-3 + H2 3.376e-01 2.360 207.00 0 0 0 -C4H8-1 + H <=> C4H71-4 + H2 6.651e-01 2.540 6756.00 0 0 0 -C4H8-1 + OH <=> C4H71-1 + H2O 2.140e+00 2.000 2778.00 0 0 0 -C4H8-1 + OH <=> C4H71-2 + H2O 2.220e+00 2.000 1451.00 0 0 0 -C4H8-1 + OH <=> C4H71-3 + H2O 2.764e-02 2.640 -1919.00 0 0 0 -C4H8-1 + OH <=> C4H71-4 + H2O 5.270e+03 0.970 1586.00 0 0 0 -C4H8-1 + CH3 <=> C4H71-3 + CH4 3.690e-06 3.310 4002.00 0 0 0 -C4H8-1 + CH3 <=> C4H71-4 + CH4 4.520e-07 3.650 7154.00 0 0 0 -C4H8-1 + HO2 <=> C4H71-3 + H2O2 4.820e-03 2.550 10530.00 0 0 0 -C4H8-1 + HO2 <=> C4H71-4 + H2O2 2.380e-03 2.550 16490.00 0 0 0 -C4H8-1 + CH3O2 <=> C4H71-3 + CH3O2H 4.820e-03 2.550 10530.00 0 0 0 -C4H8-1 + CH3O2 <=> C4H71-4 + CH3O2H 2.380e-03 2.550 16490.00 0 0 0 -C4H8-1 + CH3O <=> C4H71-3 + CH3OH 4.000e-05 2.900 8609.00 0 0 0 -C4H8-1 + CH3O <=> C4H71-4 + CH3OH 2.170e+05 0.000 6458.00 0 0 0 -C4H8-1 + CH3CO3 <=> C4H71-3 + CH3CO3H 1.000e+05 0.000 8000.00 0 0 0 -C4H8-1 + C3H5-A <=> C4H71-3 + C3H6 7.900e+04 0.000 12400.00 0 0 0 -C4H71-3 + C4H71-3 <=> C4H8-1 + C4H6 1.600e+06 0.000 0.00 0 0 0 -C4H8-1 + C2H5O2 <=> C4H71-3 + C2H5O2H 1.400e+06 0.000 14900.00 0 0 0 -C4H8-1 + NC3H7O2 <=> C4H71-3 + NC3H7O2H 1.400e+06 0.000 14900.00 0 0 0 -C4H8-1 + IC3H7O2 <=> C4H71-3 + IC3H7O2H 1.400e+06 0.000 14900.00 0 0 0 -C4H8-1 + PC4H9O2 <=> C4H71-3 + PC4H9O2H 1.400e+06 0.000 14900.00 0 0 0 -C4H8-1 + SC4H9O2 <=> C4H71-3 + SC4H9O2H 1.400e+06 0.000 14900.00 0 0 0 -C4H8-1 + CH3O2 <=> C4H8O1-2 + CH3O 1.000e+06 0.000 14340.00 0 0 0 -H + C4H71-3 <=> C4H8-2 5.000e+07 0.000 0.00 0 0 0 -C4H8-2 + O2 <=> C4H71-3 + HO2 4.000e+07 0.000 39390.00 0 0 0 -C4H8-2 + H <=> C4H71-3 + H2 3.460e-01 2.500 2492.00 0 0 0 -C4H8-2 + OH <=> C4H71-3 + H2O 6.240e+00 2.000 -298.00 0 0 0 -C4H8-2 + CH3 <=> C4H71-3 + CH4 4.420e-06 3.500 5675.00 0 0 0 -C4H8-2 + HO2 <=> C4H71-3 + H2O2 1.928e-02 2.600 13910.00 0 0 0 -C4H8-2 + CH3O2 <=> C4H71-3 + CH3O2H 1.928e-02 2.600 13910.00 0 0 0 -C4H8-2 + CH3O <=> C4H71-3 + CH3OH 1.800e-05 2.950 11990.00 0 0 0 -C4H8-2 + C2H5O2 <=> C4H71-3 + C2H5O2H 3.200e+06 0.000 14900.00 0 0 0 -C4H8-2 + NC3H7O2 <=> C4H71-3 + NC3H7O2H 3.200e+06 0.000 14900.00 0 0 0 -C4H8-2 + IC3H7O2 <=> C4H71-3 + IC3H7O2H 3.200e+06 0.000 14900.00 0 0 0 -C4H8-2 + PC4H9O2 <=> C4H71-3 + PC4H9O2H 3.200e+06 0.000 14900.00 0 0 0 -C4H8-2 + SC4H9O2 <=> C4H71-3 + SC4H9O2H 3.200e+06 0.000 14900.00 0 0 0 -C4H8-1 + HO2 <=> C4H8O1-2 + OH 1.000e+06 0.000 14340.00 0 0 0 -C4H8-2 + HO2 <=> C4H8O2-3 + OH 5.620e+05 0.000 12310.00 0 0 0 -C4H8-2 + CH3O2 <=> C4H8O2-3 + CH3O 5.620e+05 0.000 12310.00 0 0 0 -C4H8-1 + OH <=> C4H8OH-1 4.750e+06 0.000 -782.00 0 0 0 -C4H8-2 + OH <=> C4H8OH-2 4.750e+06 0.000 -782.00 0 0 0 -C4H8OH-1 + O2 <=> C4H8OH-1O2 2.000e+06 0.000 0.00 0 0 0 -C4H8OH-2 + O2 <=> C4H8OH-2O2 2.000e+06 0.000 0.00 0 0 0 -C4H8OH-1O2 <=> C2H5CHO + CH2O + OH 1.000e+16 0.000 25000.00 0 0 0 -C4H8OH-2O2 <=> OH + CH3CHO + CH3CHO 1.000e+16 0.000 25000.00 0 0 0 -C2H2 + C2H5 <=> C4H71-1 2.000e+05 0.000 7800.00 0 0 0 -C3H4-A + CH3 <=> C4H71-2 2.000e+05 0.000 7800.00 0 0 0 -C2H4 + C2H3 <=> C4H71-4 2.000e+05 0.000 7800.00 0 0 0 -C3H4-P + CH3 <=> C4H72-2 1.000e+05 0.000 7800.00 0 0 0 -C4H6 + H <=> C4H71-3 4.000e+07 0.000 1300.00 0 0 0 -C4H71-3 + C2H5 <=> C4H8-1 + C2H4 2.590e+06 0.000 -131.00 0 0 0 -C4H71-3 + CH3O <=> C4H8-1 + CH2O 2.410e+07 0.000 0.00 0 0 0 -C4H71-3 + O <=> C2H3CHO + CH3 6.030e+07 0.000 0.00 0 0 0 -C4H71-3 + HO2 <=> C4H7O + OH 9.640e+06 0.000 0.00 0 0 0 -C4H71-3 + CH3O2 <=> C4H7O + CH3O 9.640e+06 0.000 0.00 0 0 0 -C3H5-A + C4H71-3 <=> C3H6 + C4H6 6.310e+06 0.000 0.00 0 0 0 -C4H71-3 + O2 <=> C4H6 + HO2 1.000e+03 0.000 0.00 0 0 0 -H + C4H71-3 <=> C4H6 + H2 3.160e+07 0.000 0.00 0 0 0 -C2H5 + C4H71-3 <=> C4H6 + C2H6 3.980e+06 0.000 0.00 0 0 0 -C2H3 + C4H71-3 <=> C2H4 + C4H6 3.980e+06 0.000 0.00 0 0 0 -C4H71-3 + C2H5O2 <=> C4H7O + C2H5O 3.800e+06 0.000 -1200.00 0 0 0 -IC3H7O2 + C4H71-3 <=> IC3H7O + C4H7O 3.800e+06 0.000 -1200.00 0 0 0 -NC3H7O2 + C4H71-3 <=> NC3H7O + C4H7O 3.800e+06 0.000 -1200.00 0 0 0 -C4H7O <=> CH3CHO + C2H3 7.940e+14 0.000 19000.00 0 0 0 -C4H7O <=> C2H3CHO + CH3 7.940e+14 0.000 19000.00 0 0 0 -C4H6 <=> C4H5-I + H 5.700e+36 -6.270 112353.00 0 0 0 -C4H6 <=> C4H5-N + H 5.300e+44 -8.620 123608.00 0 0 0 -C4H6 <=> C4H4 + H2 2.500e+15 0.000 94700.00 0 0 0 -C4H6 + H <=> C4H5-N + H2 1.330e+00 2.530 12240.00 0 0 0 -C4H6 + H <=> C4H5-I + H2 6.650e-01 2.530 9240.00 0 0 0 -C4H6 + H <=> C3H4-P + CH3 2.000e+06 0.000 7000.00 0 0 0 -C4H6 + H <=> C3H4-A + CH3 2.000e+06 0.000 7000.00 0 0 0 -C4H6 + O <=> C4H5-N + OH 7.500e+00 1.900 3740.00 0 0 0 -C4H6 + O <=> C4H5-I + OH 7.500e+00 1.900 3740.00 0 0 0 -C4H6 + O <=> CH3CHCHCO + H 1.500e+02 1.450 -860.00 0 0 0 -C4H6 + O <=> CH2CHCHCHO + H 4.500e+02 1.450 -860.00 0 0 0 -C4H6 + OH <=> C4H5-N + H2O 6.200e+00 2.000 3430.00 0 0 0 -C4H6 + OH <=> C4H5-I + H2O 3.100e+00 2.000 430.00 0 0 0 -C4H6 + HO2 <=> C4H6O25 + OH 1.200e+06 0.000 14000.00 0 0 0 -C4H6 + HO2 <=> C2H3CHOCH2 + OH 4.800e+06 0.000 14000.00 0 0 0 -C4H6 + CH3 <=> C4H5-N + CH4 2.000e+08 0.000 22800.00 0 0 0 -C4H6 + CH3 <=> C4H5-I + CH4 1.000e+08 0.000 19800.00 0 0 0 -C4H6 + C2H3 <=> C4H5-N + C2H4 5.000e+07 0.000 22800.00 0 0 0 -C4H6 + C2H3 <=> C4H5-I + C2H4 2.500e+07 0.000 19800.00 0 0 0 -C4H6 + C3H3 <=> C4H5-N + C3H4-A 1.000e+07 0.000 22500.00 0 0 0 -C4H6 + C3H3 <=> C4H5-I + C3H4-A 5.000e+06 0.000 19500.00 0 0 0 -C4H6 + C3H5-A <=> C4H5-N + C3H6 1.000e+07 0.000 22500.00 0 0 0 -C4H6 + C3H5-A <=> C4H5-I + C3H6 5.000e+06 0.000 19500.00 0 0 0 -C4H5-N <=> C4H5-I 1.500e+67 -16.890 59100.00 0 0 0 -C4H5-N + H <=> C4H5-I + H 3.100e+20 -3.350 17423.00 0 0 0 -C4H5-N + H <=> C4H4 + H2 1.500e+07 0.000 0.00 0 0 0 -C4H5-N + OH <=> C4H4 + H2O 2.000e+06 0.000 0.00 0 0 0 -C4H5-N + HCO <=> C4H6 + CO 5.000e+06 0.000 0.00 0 0 0 -C4H5-N + HO2 <=> C2H3 + CH2CO + OH 6.600e+06 0.000 0.00 0 0 0 -C4H5-N + H2O2 <=> C4H6 + HO2 1.210e+04 0.000 -596.00 0 0 0 -C4H5-N + HO2 <=> C4H6 + O2 6.000e+05 0.000 0.00 0 0 0 -C4H5-N + O2 <=> CH2CHCHCHO + O 3.000e+05 0.290 11.00 0 0 0 -C4H5-N + O2 <=> HCO + C2H3CHO 9.200e+10 -1.390 1010.00 0 0 0 -C4H5-I + H <=> C4H4 + H2 3.000e+07 0.000 0.00 0 0 0 -C4H5-I + H <=> C3H3 + CH3 2.000e+07 0.000 2000.00 0 0 0 -C4H5-I + OH <=> C4H4 + H2O 4.000e+06 0.000 0.00 0 0 0 -C4H5-I + HCO <=> C4H6 + CO 5.000e+06 0.000 0.00 0 0 0 -C4H5-I + HO2 <=> C4H6 + O2 6.000e+05 0.000 0.00 0 0 0 -C4H5-I + HO2 <=> C2H3 + CH2CO + OH 6.600e+06 0.000 0.00 0 0 0 -C4H5-I + H2O2 <=> C4H6 + HO2 1.210e+04 0.000 -596.00 0 0 0 -C4H5-I + O2 <=> CH2CO + CH2CHO 2.160e+04 0.000 2500.00 0 0 0 -C4H5-2 <=> C4H5-I 1.500e+67 -16.890 59100.00 0 0 0 -C4H5-2 + H <=> C4H5-I + H 3.100e+20 -3.350 17423.00 0 0 0 -C4H5-2 + HO2 <=> OH + C2H2 + CH3CO 8.000e+05 0.000 0.00 0 0 0 -C4H5-2 + O2 <=> CH3CO + CH2CO 2.160e+04 0.000 2500.00 0 0 0 -C4H612 <=> C4H5-I + H 4.200e+15 0.000 92600.00 0 0 0 -C4H612 + H <=> C4H6 + H 2.000e+07 0.000 4000.00 0 0 0 -C4H612 + H <=> C4H5-I + H2 1.700e-01 2.500 2490.00 0 0 0 -C4H612 + H <=> C3H4-A + CH3 2.000e+07 0.000 2000.00 0 0 0 -C4H612 + H <=> C3H4-P + CH3 2.000e+07 0.000 2000.00 0 0 0 -C4H612 + CH3 <=> C4H5-I + CH4 7.000e+07 0.000 18500.00 0 0 0 -C4H612 + O <=> CH2CO + C2H4 1.200e+02 1.650 327.00 0 0 0 -C4H612 + O <=> C4H5-I + OH 1.800e+05 0.700 5880.00 0 0 0 -C4H612 + OH <=> C4H5-I + H2O 3.100e+00 2.000 -298.00 0 0 0 -C4H612 <=> C4H6 3.000e+13 0.000 65000.00 0 0 0 -C4H6-2 <=> C4H6 3.000e+13 0.000 65000.00 0 0 0 -C4H6-2 <=> C4H612 3.000e+13 0.000 67000.00 0 0 0 -C4H6-2 + H <=> C4H612 + H 2.000e+07 0.000 4000.00 0 0 0 -C4H6-2 + H <=> C4H5-2 + H2 3.400e-01 2.500 2490.00 0 0 0 -C4H6-2 + H <=> CH3 + C3H4-P 2.600e-01 2.500 1000.00 0 0 0 -C4H6-2 <=> H + C4H5-2 5.000e+15 0.000 87300.00 0 0 0 -C4H6-2 + CH3 <=> C4H5-2 + CH4 1.400e+08 0.000 18500.00 0 0 0 -C2H3CHOCH2 <=> C4H6O23 2.000e+14 0.000 50600.00 0 0 0 -C4H6O23 <=> CH3CHCHCHO 1.950e+13 0.000 49400.00 0 0 0 -C4H6O23 <=> C2H4 + CH2CO 5.750e+15 0.000 69300.00 0 0 0 -C4H6O23 <=> C2H2 + C2H4O1-2 1.000e+16 0.000 75800.00 0 0 0 -C4H6O25 <=> C4H4O + H2 5.300e+12 0.000 48500.00 0 0 0 -C4H4O <=> CO + C3H4-P 1.780e+15 0.000 77500.00 0 0 0 -C4H4O <=> C2H2 + CH2CO 5.010e+14 0.000 77500.00 0 0 0 -CH3CHCHCHO <=> C3H6 + CO 3.900e+14 0.000 69000.00 0 0 0 -CH3CHCHCHO + H <=> CH2CHCHCHO + H2 1.700e-01 2.500 2490.00 0 0 0 -CH3CHCHCHO + H <=> CH3CHCHCO + H2 1.000e-01 2.500 2490.00 0 0 0 -CH3CHCHCHO + H <=> CH3 + C2H3CHO 4.000e+15 -2.390 11180.00 0 0 0 -CH3CHCHCHO + H <=> C3H6 + HCO 4.000e+15 -2.390 11180.00 0 0 0 -CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4 2.100e-06 3.500 5675.00 0 0 0 -CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4 1.100e-06 3.500 5675.00 0 0 0 -CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4 2.210e-06 3.500 4682.00 0 0 0 -CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4 1.110e-06 3.500 4682.00 0 0 0 -CH3CHCHCO <=> C3H5-S + CO 1.000e+14 0.000 30000.00 0 0 0 -CH3CHCHCO + H <=> CH3CHCHCHO 1.000e+08 0.000 0.00 0 0 0 -CH2CHCHCHO <=> C3H5-A + CO 1.000e+14 0.000 25000.00 0 0 0 -CH2CHCHCHO + H <=> CH3CHCHCHO 1.000e+08 0.000 0.00 0 0 0 -C6H2 + H <=> C6H3 1.100e+24 -4.920 10800.00 0 0 0 -C6H3 + H <=> C4H2 + C2H2 2.800e+17 -2.550 10780.00 0 0 0 -C6H3 + H <=> L-C6H4 3.400e+37 -9.010 12120.00 0 0 0 -C6H3 + H <=> C6H2 + H2 3.000e+07 0.000 0.00 0 0 0 -C6H3 + OH <=> C6H2 + H2O 4.000e+06 0.000 0.00 0 0 0 -C6H3 + O2 <=> CO + C3H2 + HCCO 5.000e+05 0.000 0.00 0 0 0 -L-C6H4 + H <=> C-C6H4 + H 1.400e+48 -11.700 34500.00 0 0 0 -L-C6H4 + H <=> C6H3 + H2 1.330e+00 2.530 9240.00 0 0 0 -L-C6H4 + OH <=> C6H3 + H2O 3.100e+00 2.000 430.00 0 0 0 -C4H4 + H <=> C4H5-N 1.300e+45 -11.920 16500.00 0 0 0 -C4H4 + H <=> C4H5-I 4.900e+45 -11.920 17700.00 0 0 0 -C4H4 + H <=> C4H3-N + H2 6.650e-01 2.530 12240.00 0 0 0 -C4H4 + H <=> C4H3-I + H2 3.330e-01 2.530 9240.00 0 0 0 -C4H4 + OH <=> C4H3-N + H2O 3.100e+01 2.000 3430.00 0 0 0 -C4H4 + OH <=> C4H3-I + H2O 1.550e+01 2.000 430.00 0 0 0 -C4H4 + O <=> C3H3 + HCO 6.000e+02 1.450 -860.00 0 0 0 -C4H4 + C2H <=> L-C6H4 + H 1.200e+07 0.000 0.00 0 0 0 -C4H3-N <=> C4H3-I 4.100e+43 -9.490 53000.00 0 0 0 -C4H3-N + H <=> C4H3-I + H 2.500e+14 -1.670 10800.00 0 0 0 -C4H3-N + H <=> C2H2 + H2CC 6.300e+19 -3.340 10014.00 0 0 0 -C4H3-N + H <=> C4H4 2.000e+41 -10.260 13070.00 0 0 0 -C4H3-N + H <=> C4H2 + H2 3.000e+07 0.000 0.00 0 0 0 -C4H3-N + OH <=> C4H2 + H2O 2.000e+06 0.000 0.00 0 0 0 -C4H3-N + C2H2 <=> L-C6H4 + H 2.500e+08 -0.560 10600.00 0 0 0 -C4H3-N + C2H2 <=> C-C6H4 + H 6.900e+40 -10.010 30100.00 0 0 0 -C4H3-I + H <=> C2H2 + H2CC 2.800e+17 -2.550 10780.00 0 0 0 -C4H3-I + H <=> C4H4 3.400e+37 -9.010 12120.00 0 0 0 -C4H3-I + H <=> C4H2 + H2 6.000e+07 0.000 0.00 0 0 0 -C4H3-I + OH <=> C4H2 + H2O 4.000e+06 0.000 0.00 0 0 0 -C4H3-I + O2 <=> HCCO + CH2CO 7.860e+10 -1.800 0.00 0 0 0 -C4H3-I + CH2 <=> C3H4-A + C2H 2.000e+07 0.000 0.00 0 0 0 -C4H2 + H <=> C4H3-N 1.100e+36 -8.720 15300.00 0 0 0 -C4H2 + H <=> C4H3-I 1.100e+24 -4.920 10800.00 0 0 0 -C4H2 + O <=> C3H2 + CO 2.700e+07 0.000 1720.00 0 0 0 -C4H2 + OH <=> H2C4O + H 6.600e+06 0.000 -410.00 0 0 0 -C4H2 + C2H <=> C6H2 + H 9.600e+07 0.000 0.00 0 0 0 -C4H2 + C2H <=> C6H3 4.500e+31 -7.680 7100.00 0 0 0 -H2C4O + H <=> C2H2 + HCCO 5.000e+07 0.000 3000.00 0 0 0 -H2C4O + OH <=> CH2CO + HCCO 1.000e+01 2.000 2000.00 0 0 0 -H2CC + H <=> C2H2 + H 1.000e+08 0.000 0.00 0 0 0 -H2CC + OH <=> CH2CO + H 2.000e+07 0.000 0.00 0 0 0 -H2CC + O2 <=> HCO + HCO 1.000e+07 0.000 0.00 0 0 0 -H2CC + C2H4 <=> C4H6 1.000e+06 0.000 0.00 0 0 0 -C4H8O1-2 + OH <=> CH2O + C3H5-A + H2O 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-2 + H <=> CH2O + C3H5-A + H2 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-2 + O <=> CH2O + C3H5-A + OH 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-2 + HO2 <=> CH2O + C3H5-A + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C4H8O1-2 + CH3O2 <=> CH2O + C3H5-A + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C4H8O1-2 + CH3 <=> CH2O + C3H5-A + CH4 2.000e+05 0.000 10000.00 0 0 0 -C4H8O1-3 + OH <=> CH2O + C3H5-A + H2O 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-3 + H <=> CH2O + C3H5-A + H2 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-3 + O <=> CH2O + C3H5-A + OH 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-3 + HO2 <=> CH2O + C3H5-A + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C4H8O1-3 + CH3O2 <=> CH2O + C3H5-A + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C4H8O1-3 + CH3 <=> CH2O + C3H5-A + CH4 2.000e+05 0.000 10000.00 0 0 0 -C4H8O1-4 + OH <=> CH2O + C3H5-A + H2O 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-4 + H <=> CH2O + C3H5-A + H2 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-4 + O <=> CH2O + C3H5-A + OH 5.000e+06 0.000 0.00 0 0 0 -C4H8O1-4 + HO2 <=> CH2O + C3H5-A + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C4H8O1-4 + CH3O2 <=> CH2O + C3H5-A + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C4H8O1-4 + CH3 <=> CH2O + C3H5-A + CH4 2.000e+05 0.000 10000.00 0 0 0 -C4H8O2-3 + OH <=> CH2O + C3H5-A + H2O 5.000e+06 0.000 0.00 0 0 0 -C4H8O2-3 + H <=> CH2O + C3H5-A + H2 5.000e+06 0.000 0.00 0 0 0 -C4H8O2-3 + O <=> CH2O + C3H5-A + OH 5.000e+06 0.000 0.00 0 0 0 -C4H8O2-3 + HO2 <=> CH2O + C3H5-A + H2O2 1.000e+07 0.000 15000.00 0 0 0 -C4H8O2-3 + CH3O2 <=> CH2O + C3H5-A + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -C4H8O2-3 + CH3 <=> CH2O + C3H5-A + CH4 2.000e+05 0.000 10000.00 0 0 0 -PC4H9 + O2 <=> PC4H9O2 4.520e+06 0.000 0.00 0 0 0 -SC4H9 + O2 <=> SC4H9O2 7.540e+06 0.000 0.00 0 0 0 -SC4H9O2 + CH2O <=> SC4H9O2H + HCO 5.600e+06 0.000 13600.00 0 0 0 -SC4H9O2 + CH3CHO <=> SC4H9O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -SC4H9O2 + HO2 <=> SC4H9O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -IC3H7O2 + PC4H9 <=> IC3H7O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + SC4H9 <=> IC3H7O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + PC4H9 <=> NC3H7O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + SC4H9 <=> NC3H7O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + SC4H9O2 <=> O2 + SC4H9O + SC4H9O 1.400e+10 -1.610 1860.00 0 0 0 -SC4H9O2 + NC3H7O2 <=> SC4H9O + NC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -SC4H9O2 + IC3H7O2 <=> SC4H9O + IC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -SC4H9O2 + C2H5O2 <=> SC4H9O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -SC4H9O2 + CH3O2 <=> SC4H9O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -SC4H9O2 + CH3CO3 <=> SC4H9O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + HO2 <=> PC4H9O + OH + O2 1.400e-20 -1.610 1860.00 0 0 0 -SC4H9O2 + HO2 <=> SC4H9O + OH + O2 1.400e-20 -1.610 1860.00 0 0 0 -H2 + PC4H9O2 <=> H + PC4H9O2H 3.010e+07 0.000 26030.00 0 0 0 -H2 + SC4H9O2 <=> H + SC4H9O2H 3.010e+07 0.000 26030.00 0 0 0 -C2H6 + PC4H9O2 <=> C2H5 + PC4H9O2H 1.700e+07 0.000 20460.00 0 0 0 -C2H6 + SC4H9O2 <=> C2H5 + SC4H9O2H 1.700e+07 0.000 20460.00 0 0 0 -PC4H9O2 + C2H5CHO <=> PC4H9O2H + C2H5CO 2.000e+05 0.000 9500.00 0 0 0 -SC4H9O2 + C2H5CHO <=> SC4H9O2H + C2H5CO 2.000e+05 0.000 9500.00 0 0 0 -SC4H9O2 + CH3 <=> SC4H9O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + C2H5 <=> SC4H9O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + IC3H7 <=> SC4H9O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + NC3H7 <=> SC4H9O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + PC4H9 <=> SC4H9O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + SC4H9 <=> SC4H9O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + C3H5-A <=> SC4H9O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + CH2O <=> PC4H9O2H + HCO 5.600e+06 0.000 13600.00 0 0 0 -PC4H9O2 + CH3CHO <=> PC4H9O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -PC4H9O2 + HO2 <=> PC4H9O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -C3H6 + PC4H9O2 <=> C3H5-A + PC4H9O2H 3.240e+05 0.000 14900.00 0 0 0 -C3H6 + SC4H9O2 <=> C3H5-A + SC4H9O2H 3.240e+05 0.000 14900.00 0 0 0 -C2H4 + PC4H9O2 <=> C2H3 + PC4H9O2H 1.130e+07 0.000 30430.00 0 0 0 -C2H4 + SC4H9O2 <=> C2H3 + SC4H9O2H 1.130e+07 0.000 30430.00 0 0 0 -CH3OH + PC4H9O2 <=> CH2OH + PC4H9O2H 6.300e+06 0.000 19360.00 0 0 0 -CH3OH + SC4H9O2 <=> CH2OH + SC4H9O2H 6.300e+06 0.000 19360.00 0 0 0 -C2H3CHO + PC4H9O2 <=> C2H3CO + PC4H9O2H 2.800e+06 0.000 13600.00 0 0 0 -C2H3CHO + SC4H9O2 <=> C2H3CO + SC4H9O2H 2.800e+06 0.000 13600.00 0 0 0 -CH4 + PC4H9O2 <=> CH3 + PC4H9O2H 1.120e+07 0.000 24640.00 0 0 0 -CH4 + SC4H9O2 <=> CH3 + SC4H9O2H 1.120e+07 0.000 24640.00 0 0 0 -C4H71-3 + PC4H9O2 <=> C4H7O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -C4H71-3 + SC4H9O2 <=> C4H7O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -H2O2 + PC4H9O2 <=> HO2 + PC4H9O2H 2.400e+06 0.000 10000.00 0 0 0 -H2O2 + SC4H9O2 <=> HO2 + SC4H9O2H 2.400e+06 0.000 10000.00 0 0 0 -PC4H9O2 + PC4H9O2 <=> O2 + PC4H9O + PC4H9O 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + SC4H9O2 <=> PC4H9O + SC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + NC3H7O2 <=> PC4H9O + NC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + IC3H7O2 <=> PC4H9O + IC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + C2H5O2 <=> PC4H9O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + CH3O2 <=> PC4H9O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + CH3CO3 <=> PC4H9O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -PC4H9O2 + CH3 <=> PC4H9O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + C2H5 <=> PC4H9O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + IC3H7 <=> PC4H9O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + NC3H7 <=> PC4H9O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + PC4H9 <=> PC4H9O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + SC4H9 <=> PC4H9O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + C3H5-A <=> PC4H9O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9 + HO2 <=> PC4H9O + OH 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9 + HO2 <=> SC4H9O + OH 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + PC4H9 <=> CH3O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + SC4H9 <=> CH3O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2H <=> PC4H9O + OH 1.500e+16 0.000 42500.00 0 0 0 -SC4H9O2H <=> SC4H9O + OH 9.450e+15 0.000 41600.00 0 0 0 -NC3H7 + CH2O <=> PC4H9O 5.000e+04 0.000 3457.00 0 0 0 -CH3 + C2H5CHO <=> SC4H9O 5.000e+04 0.000 9043.00 0 0 0 -C2H5 + CH3CHO <=> SC4H9O 3.330e+04 0.000 6397.00 0 0 0 -PC4H9O2 <=> C4H8OOH1-2 2.000e+11 0.000 26850.00 0 0 0 -PC4H9O2 <=> C4H8OOH1-3 2.500e+10 0.000 20850.00 0 0 0 -PC4H9O2 <=> C4H8OOH1-4 4.688e+09 0.000 22350.00 0 0 0 -SC4H9O2 <=> C4H8OOH2-1 3.000e+11 0.000 29400.00 0 0 0 -SC4H9O2 <=> C4H8OOH2-3 2.000e+11 0.000 26850.00 0 0 0 -SC4H9O2 <=> C4H8OOH2-4 3.750e+10 0.000 24400.00 0 0 0 -PC4H9O2 <=> C4H8-1 + HO2 5.044e+38 -8.110 40490.00 0 0 0 -SC4H9O2 <=> C4H8-1 + HO2 5.075e+42 -9.410 41490.00 0 0 0 -SC4H9O2 <=> C4H8-2 + HO2 5.044e+38 -8.110 40490.00 0 0 0 -C4H8-1 + HO2 <=> C4H8OOH1-2 1.000e+05 0.000 11000.00 0 0 0 -C4H8-1 + HO2 <=> C4H8OOH2-1 1.000e+05 0.000 11750.00 0 0 0 -C4H8-2 + HO2 <=> C4H8OOH2-3 1.000e+05 0.000 11750.00 0 0 0 -C4H8OOH1-2 <=> C4H8O1-2 + OH 6.000e+11 0.000 22000.00 0 0 0 -C4H8OOH1-3 <=> C4H8O1-3 + OH 7.500e+10 0.000 15250.00 0 0 0 -C4H8OOH1-4 <=> C4H8O1-4 + OH 9.375e+09 0.000 6000.00 0 0 0 -C4H8OOH2-1 <=> C4H8O1-2 + OH 6.000e+11 0.000 22000.00 0 0 0 -C4H8OOH2-3 <=> C4H8O2-3 + OH 6.000e+11 0.000 22000.00 0 0 0 -C4H8OOH2-4 <=> C4H8O1-3 + OH 7.500e+10 0.000 15250.00 0 0 0 -C4H8OOH1-1 <=> NC3H7CHO + OH 9.000e+14 0.000 1500.00 0 0 0 -C4H8OOH2-2 <=> C2H5COCH3 + OH 9.000e+14 0.000 1500.00 0 0 0 -C4H8OOH1-3 <=> OH + CH2O + C3H6 6.635e+13 -0.160 29900.00 0 0 0 -C4H8OOH2-4 <=> OH + CH3CHO + C2H4 1.945e+18 -1.630 26790.00 0 0 0 -C4H8OOH1-2 + O2 <=> C4H8OOH1-2O2 7.540e+06 0.000 0.00 0 0 0 -C4H8OOH1-3 + O2 <=> C4H8OOH1-3O2 7.540e+06 0.000 0.00 0 0 0 -C4H8OOH1-4 + O2 <=> C4H8OOH1-4O2 4.520e+06 0.000 0.00 0 0 0 -C4H8OOH2-1 + O2 <=> C4H8OOH2-1O2 4.520e+06 0.000 0.00 0 0 0 -C4H8OOH2-3 + O2 <=> C4H8OOH2-3O2 7.540e+06 0.000 0.00 0 0 0 -C4H8OOH2-4 + O2 <=> C4H8OOH2-4O2 4.520e+06 0.000 0.00 0 0 0 -C4H8OOH1-2O2 <=> NC4KET12 + OH 2.000e+11 0.000 26400.00 0 0 0 -C4H8OOH1-3O2 <=> NC4KET13 + OH 2.500e+10 0.000 21400.00 0 0 0 -C4H8OOH1-4O2 <=> NC4KET14 + OH 3.125e+09 0.000 19350.00 0 0 0 -C4H8OOH2-1O2 <=> NC4KET21 + OH 1.000e+11 0.000 23850.00 0 0 0 -C4H8OOH2-3O2 <=> NC4KET23 + OH 1.000e+11 0.000 23850.00 0 0 0 -C4H8OOH2-4O2 <=> NC4KET24 + OH 1.250e+10 0.000 17850.00 0 0 0 -NC4KET12 <=> C2H5CHO + HCO + OH 1.050e+16 0.000 41600.00 0 0 0 -NC4KET13 <=> CH3CHO + CH2CHO + OH 1.050e+16 0.000 41600.00 0 0 0 -NC4KET14 <=> CH2CH2CHO + CH2O + OH 1.500e+16 0.000 42000.00 0 0 0 -NC4KET21 <=> CH2O + C2H5CO + OH 1.500e+16 0.000 42000.00 0 0 0 -NC4KET23 <=> CH3CHO + CH3CO + OH 1.050e+16 0.000 41600.00 0 0 0 -NC4KET24 <=> CH2O + CH3COCH2 + OH 1.500e+16 0.000 42000.00 0 0 0 -C2H5COCH3 + OH <=> CH2CH2COCH3 + H2O 7.550e+03 0.970 1586.00 0 0 0 -C2H5COCH3 + OH <=> CH3CHCOCH3 + H2O 8.450e+05 0.000 -228.00 0 0 0 -C2H5COCH3 + OH <=> C2H5COCH2 + H2O 5.100e+05 0.000 1192.00 0 0 0 -C2H5COCH3 + HO2 <=> CH2CH2COCH3 + H2O2 2.380e-02 2.550 16490.00 0 0 0 -C2H5COCH3 + HO2 <=> CH3CHCOCH3 + H2O2 2.000e+05 0.000 8698.00 0 0 0 -C2H5COCH3 + HO2 <=> C2H5COCH2 + H2O2 2.380e-02 2.550 14690.00 0 0 0 -C2H5COCH3 + O <=> CH2CH2COCH3 + OH 2.250e+07 0.000 7700.00 0 0 0 -C2H5COCH3 + O <=> CH3CHCOCH3 + OH 3.070e+07 0.000 3400.00 0 0 0 -C2H5COCH3 + O <=> C2H5COCH2 + OH 5.000e+06 0.000 5962.00 0 0 0 -C2H5COCH3 + H <=> CH2CH2COCH3 + H2 9.160e+00 2.000 7700.00 0 0 0 -C2H5COCH3 + H <=> CH3CHCOCH3 + H2 4.460e+00 2.000 3200.00 0 0 0 -C2H5COCH3 + H <=> C2H5COCH2 + H2 9.300e+06 0.000 6357.00 0 0 0 -C2H5COCH3 + O2 <=> CH2CH2COCH3 + HO2 2.050e+07 0.000 51310.00 0 0 0 -C2H5COCH3 + O2 <=> CH3CHCOCH3 + HO2 1.550e+07 0.000 41970.00 0 0 0 -C2H5COCH3 + O2 <=> C2H5COCH2 + HO2 2.050e+07 0.000 49150.00 0 0 0 -C2H5COCH3 + CH3 <=> CH2CH2COCH3 + CH4 3.190e-05 3.170 7172.00 0 0 0 -C2H5COCH3 + CH3 <=> CH3CHCOCH3 + CH4 1.740e-06 3.460 3680.00 0 0 0 -C2H5COCH3 + CH3 <=> C2H5COCH2 + CH4 1.620e+05 0.000 9630.00 0 0 0 -C2H5COCH3 + CH3O <=> CH2CH2COCH3 + CH3OH 2.170e+05 0.000 6460.00 0 0 0 -C2H5COCH3 + CH3O <=> CH3CHCOCH3 + CH3OH 1.450e+05 0.000 2771.00 0 0 0 -C2H5COCH3 + CH3O <=> C2H5COCH2 + CH3OH 2.170e+05 0.000 4660.00 0 0 0 -C2H5COCH3 + CH3O2 <=> CH2CH2COCH3 + CH3O2H 3.010e+06 0.000 19380.00 0 0 0 -C2H5COCH3 + CH3O2 <=> CH3CHCOCH3 + CH3O2H 2.000e+06 0.000 15250.00 0 0 0 -C2H5COCH3 + CH3O2 <=> C2H5COCH2 + CH3O2H 3.010e+06 0.000 17580.00 0 0 0 -C2H5COCH3 + C2H3 <=> CH2CH2COCH3 + C2H4 5.000e+05 0.000 10400.00 0 0 0 -C2H5COCH3 + C2H3 <=> CH3CHCOCH3 + C2H4 3.000e+05 0.000 3400.00 0 0 0 -C2H5COCH3 + C2H3 <=> C2H5COCH2 + C2H4 6.150e+04 0.000 4278.00 0 0 0 -C2H5COCH3 + C2H5 <=> CH2CH2COCH3 + C2H6 5.000e+04 0.000 13400.00 0 0 0 -C2H5COCH3 + C2H5 <=> CH3CHCOCH3 + C2H6 3.000e+04 0.000 8600.00 0 0 0 -C2H5COCH3 + C2H5 <=> C2H5COCH2 + C2H6 5.000e+04 0.000 11600.00 0 0 0 -CH3CHCOCH3 + O2 <=> CH3CHOOCOCH3 1.000e+05 0.000 0.00 0 0 0 -CH3CHOOCOCH3 <=> CH2CHOOHCOCH3 8.900e+12 0.000 29700.00 0 0 0 -C2H3COCH3 + HO2 <=> CH2CHOOHCOCH3 7.000e+04 0.000 7800.00 0 0 0 -CH2CH2CHO <=> C2H4 + HCO 3.127e+13 -0.520 24590.00 0 0 0 -CH2CH2COCH3 <=> C2H4 + CH3CO 1.000e+14 0.000 18000.00 0 0 0 -C2H5COCH2 <=> CH2CO + C2H5 1.000e+14 0.000 35000.00 0 0 0 -C2H3COCH3 + H <=> CH3CHCOCH3 5.000e+06 0.000 1200.00 0 0 0 -CH3CHCO + CH3 <=> CH3CHCOCH3 1.230e+05 0.000 7800.00 0 0 0 -NC3H7CHO + O2 <=> NC3H7CO + HO2 1.200e-01 2.500 37560.00 0 0 0 -NC3H7CHO + OH <=> NC3H7CO + H2O 2.000e+00 1.800 -1300.00 0 0 0 -NC3H7CHO + H <=> NC3H7CO + H2 4.140e+03 1.120 2320.00 0 0 0 -NC3H7CHO + O <=> NC3H7CO + OH 5.940e+06 0.000 1868.00 0 0 0 -NC3H7CHO + HO2 <=> NC3H7CO + H2O2 4.090e-02 2.500 10200.00 0 0 0 -NC3H7CHO + CH3 <=> NC3H7CO + CH4 2.890e-09 4.620 3210.00 0 0 0 -NC3H7CHO + CH3O <=> NC3H7CO + CH3OH 1.000e+06 0.000 3300.00 0 0 0 -NC3H7CHO + CH3O2 <=> NC3H7CO + CH3O2H 4.090e-02 2.500 10200.00 0 0 0 -NC3H7CHO + OH <=> C3H6CHO-1 + H2O 5.280e+03 0.970 1586.00 0 0 0 -NC3H7CHO + OH <=> C3H6CHO-2 + H2O 4.680e+01 1.610 -35.00 0 0 0 -NC3H7CHO + OH <=> C3H6CHO-3 + H2O 5.520e-04 3.120 -1176.00 0 0 0 -NC3H7CHO + HO2 <=> C3H6CHO-1 + H2O2 2.379e-02 2.550 16490.00 0 0 0 -NC3H7CHO + HO2 <=> C3H6CHO-2 + H2O2 9.640e-03 2.600 13910.00 0 0 0 -NC3H7CHO + HO2 <=> C3H6CHO-3 + H2O2 3.440e+06 0.050 17880.00 0 0 0 -NC3H7CHO + CH3O2 <=> C3H6CHO-1 + CH3O2H 2.379e-02 2.550 16490.00 0 0 0 -NC3H7CHO + CH3O2 <=> C3H6CHO-2 + CH3O2H 9.640e-03 2.600 13910.00 0 0 0 -NC3H7CHO + CH3O2 <=> C3H6CHO-3 + CH3O2H 3.440e+06 0.050 17880.00 0 0 0 -NC3H7CO <=> NC3H7 + CO 1.000e+11 0.000 9600.00 0 0 0 -C3H6CHO-1 <=> C2H4 + CH2CHO 7.400e+11 0.000 21970.00 0 0 0 -C2H5CHCO + H <=> C3H6CHO-3 5.000e+06 0.000 1200.00 0 0 0 -C2H3CHO + CH3 <=> C3H6CHO-3 1.230e+05 0.000 7800.00 0 0 0 -SC3H5CHO + H <=> C3H6CHO-2 5.000e+06 0.000 2900.00 0 0 0 -C3H6 + HCO <=> C3H6CHO-2 1.000e+05 0.000 6000.00 0 0 0 -C2H5CHCO + OH <=> NC3H7 + CO2 3.730e+06 0.000 -1010.00 0 0 0 -C2H5CHCO + H <=> NC3H7 + CO 4.400e+06 0.000 1459.00 0 0 0 -C2H5CHCO + O <=> C3H6 + CO2 3.200e+06 0.000 -437.00 0 0 0 -SC3H5CHO + OH <=> SC3H5CO + H2O 2.690e+04 0.760 -340.00 0 0 0 -SC3H5CO <=> C3H5-S + CO 8.600e+15 0.000 23000.00 0 0 0 -SC3H5CHO + HO2 <=> SC3H5CO + H2O2 1.000e+06 0.000 11920.00 0 0 0 -SC3H5CHO + CH3 <=> SC3H5CO + CH4 3.980e+06 0.000 8700.00 0 0 0 -SC3H5CHO + O <=> SC3H5CO + OH 7.180e+06 0.000 1389.00 0 0 0 -SC3H5CHO + O2 <=> SC3H5CO + HO2 4.000e+07 0.000 37600.00 0 0 0 -SC3H5CHO + H <=> SC3H5CO + H2 2.600e+06 0.000 2600.00 0 0 0 -C2H3COCH3 + OH <=> CH3CHO + CH3CO 1.000e+05 0.000 0.00 0 0 0 -C2H3COCH3 + OH <=> CH2CO + C2H3 + H2O 5.100e+05 0.000 1192.00 0 0 0 -C2H3COCH3 + HO2 <=> CH2CHO + CH3CO + OH 6.030e+03 0.000 7949.00 0 0 0 -C2H3COCH3 + HO2 <=> CH2CO + C2H3 + H2O2 8.500e+06 0.000 20460.00 0 0 0 -C2H3COCH3 + CH3O2 <=> CH2CHO + CH3CO + CH3O 3.970e+05 0.000 17050.00 0 0 0 -C2H3COCH3 + CH3O2 <=> CH2CO + C2H3 + CH3O2H 3.010e+06 0.000 17580.00 0 0 0 -IC4H10 <=> TC4H9 + H 2.510e+98 -23.810 145300.00 0 0 0 -IC4H10 <=> IC4H9 + H 9.850e+95 -23.110 147600.00 0 0 0 -IC4H10 + H <=> TC4H9 + H2 1.810e+00 2.540 6756.00 0 0 0 -IC4H10 + H <=> IC4H9 + H2 6.020e-01 2.400 2583.00 0 0 0 -IC4H10 + CH3 <=> TC4H9 + CH4 1.360e-06 3.650 7154.00 0 0 0 -IC4H10 + CH3 <=> IC4H9 + CH4 9.040e-07 3.460 4598.00 0 0 0 -IC4H10 + OH <=> TC4H9 + H2O 5.730e+04 0.510 63.00 0 0 0 -IC4H10 + OH <=> IC4H9 + H2O 2.290e+02 1.530 776.00 0 0 0 -IC4H10 + C2H5 <=> IC4H9 + C2H6 1.510e+06 0.000 10400.00 0 0 0 -IC4H10 + C2H5 <=> TC4H9 + C2H6 1.000e+05 0.000 7900.00 0 0 0 -IC4H10 + HO2 <=> IC4H9 + H2O2 1.215e-01 2.500 16690.00 0 0 0 -IC4H10 + HO2 <=> TC4H9 + H2O2 1.500e-02 2.500 12260.00 0 0 0 -IC4H10 + O <=> TC4H9 + OH 1.968e-01 2.400 1150.00 0 0 0 -IC4H10 + O <=> IC4H9 + OH 4.046e+01 2.030 5136.00 0 0 0 -IC4H10 + CH3O <=> IC4H9 + CH3OH 4.800e+05 0.000 7000.00 0 0 0 -IC4H10 + CH3O <=> TC4H9 + CH3OH 1.900e+04 0.000 2800.00 0 0 0 -IC4H10 + O2 <=> IC4H9 + HO2 1.800e+08 0.000 46000.00 0 0 0 -IC4H10 + O2 <=> TC4H9 + HO2 2.040e+07 0.000 41350.00 0 0 0 -IC4H10 + CH3O2 <=> IC4H9 + CH3O2H 1.215e-01 2.500 16690.00 0 0 0 -IC4H10 + C2H5O2 <=> IC4H9 + C2H5O2H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + CH3CO3 <=> IC4H9 + CH3CO3H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + NC3H7O2 <=> IC4H9 + NC3H7O2H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + IC3H7O2 <=> IC4H9 + IC3H7O2H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + IC4H9O2 <=> IC4H9 + IC4H9O2H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + TC4H9O2 <=> IC4H9 + TC4H9O2H 2.550e+07 0.000 20460.00 0 0 0 -IC4H10 + O2CHO <=> IC4H9 + HO2CHO 2.520e+07 0.000 20440.00 0 0 0 -IC4H10 + O2CHO <=> TC4H9 + HO2CHO 2.800e+06 0.000 16010.00 0 0 0 -IC4H10 + SC4H9O2 <=> IC4H9 + SC4H9O2H 2.250e+07 0.000 20460.00 0 0 0 -IC4H10 + SC4H9O2 <=> TC4H9 + SC4H9O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + PC4H9O2 <=> IC4H9 + PC4H9O2H 2.250e+07 0.000 20460.00 0 0 0 -IC4H10 + PC4H9O2 <=> TC4H9 + PC4H9O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + CH3O2 <=> TC4H9 + CH3O2H 1.500e-02 2.500 12260.00 0 0 0 -IC4H10 + C2H5O2 <=> TC4H9 + C2H5O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + CH3CO3 <=> TC4H9 + CH3CO3H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + NC3H7O2 <=> TC4H9 + NC3H7O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + IC3H7O2 <=> TC4H9 + IC3H7O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + IC4H9O2 <=> TC4H9 + IC4H9O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + TC4H9O2 <=> TC4H9 + TC4H9O2H 2.800e+06 0.000 16000.00 0 0 0 -IC4H10 + IC4H9 <=> TC4H9 + IC4H10 2.500e+04 0.000 7900.00 0 0 0 -IC4H9 + HO2 <=> IC4H9O + OH 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9 + HO2 <=> TC4H9O + OH 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + IC4H9 <=> CH3O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -CH3O2 + TC4H9 <=> CH3O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9 <=> IC4H8 + H 4.980e+32 -6.230 40070.00 0 0 0 -IC4H9 <=> C3H6 + CH3 1.640e+37 -7.400 38670.00 0 0 0 -TC4H9 <=> H + IC4H8 4.650e+46 -9.830 55080.00 0 0 0 -TC4H9 + O2 <=> IC4H8 + HO2 2.000e-24 0.000 5000.00 0 0 0 -IC4H9 + O2 <=> IC4H8 + HO2 2.000e-24 0.000 5000.00 0 0 0 -NC3H7O2 + IC4H9 <=> NC3H7O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + TC4H9 <=> NC3H7O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -NC3H7O2 + IC4H7 <=> NC3H7O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + IC4H9 <=> SC4H9O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + TC4H9 <=> SC4H9O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + IC4H9 <=> PC4H9O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + TC4H9 <=> PC4H9O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -PC4H9O2 + IC4H7 <=> PC4H9O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -SC4H9O2 + IC4H7 <=> SC4H9O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9 + O2 <=> IC4H9O2 2.260e+06 0.000 0.00 0 0 0 -TC4H9 + O2 <=> TC4H9O2 1.410e+07 0.000 0.00 0 0 0 -IC4H9O2 + C4H10 <=> IC4H9O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -TC4H9O2 + C4H10 <=> TC4H9O2H + SC4H9 1.120e+07 0.000 17700.00 0 0 0 -IC4H9O2 + C4H10 <=> IC4H9O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -TC4H9O2 + C4H10 <=> TC4H9O2H + PC4H9 1.700e+07 0.000 20460.00 0 0 0 -IC3H7O2 + IC4H9 <=> IC3H7O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + TC4H9 <=> IC3H7O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC3H7O2 + IC4H7 <=> IC3H7O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + C3H6 <=> IC4H9O2H + C3H5-A 3.240e+05 0.000 14900.00 0 0 0 -TC4H9O2 + C3H6 <=> TC4H9O2H + C3H5-A 3.240e+05 0.000 14900.00 0 0 0 -IC4H9O2 + IC4H8 <=> IC4H9O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -TC4H9O2 + IC4H8 <=> TC4H9O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -PC4H9O2 + IC4H8 <=> PC4H9O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -SC4H9O2 + IC4H8 <=> SC4H9O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -IC3H7O2 + IC4H8 <=> IC3H7O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -NC3H7O2 + IC4H8 <=> NC3H7O2H + IC4H7 1.400e+06 0.000 14900.00 0 0 0 -IC4H9O2 + C4H8-1 <=> IC4H9O2H + C4H71-3 1.400e+06 0.000 14900.00 0 0 0 -TC4H9O2 + C4H8-1 <=> TC4H9O2H + C4H71-3 1.400e+06 0.000 14900.00 0 0 0 -IC4H9O2 + C4H8-2 <=> IC4H9O2H + C4H71-3 1.400e+06 0.000 14900.00 0 0 0 -TC4H9O2 + C4H8-2 <=> TC4H9O2H + C4H71-3 1.400e+06 0.000 14900.00 0 0 0 -CC4H8O + OH <=> CH2O + C3H5-A + H2O 5.000e+06 0.000 0.00 0 0 0 -CC4H8O + H <=> CH2O + C3H5-A + H2 3.510e+01 2.000 5000.00 0 0 0 -CC4H8O + O <=> CH2O + C3H5-A + OH 1.124e+08 0.000 5200.00 0 0 0 -CC4H8O + HO2 <=> CH2O + C3H5-A + H2O2 1.000e+07 0.000 15000.00 0 0 0 -CC4H8O + CH3O2 <=> CH2O + C3H5-A + CH3O2H 1.000e+07 0.000 19000.00 0 0 0 -CC4H8O + CH3 <=> CH2O + C3H5-A + CH4 2.000e+05 0.000 10000.00 0 0 0 -C2H4 + TC4H9O2 <=> C2H3 + TC4H9O2H 7.000e+05 0.000 17110.00 0 0 0 -TC4H9O2 + CH4 <=> TC4H9O2H + CH3 1.130e+07 0.000 20460.00 0 0 0 -H2 + TC4H9O2 <=> H + TC4H9O2H 3.010e+07 0.000 26030.00 0 0 0 -TC4H9O2 + C2H6 <=> TC4H9O2H + C2H5 1.700e+07 0.000 20460.00 0 0 0 -TC4H9O2 + C3H8 <=> TC4H9O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -TC4H9O2 + C3H8 <=> TC4H9O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -TC4H9O2 + CH3OH <=> TC4H9O2H + CH2OH 6.300e+06 0.000 19360.00 0 0 0 -TC4H9O2 + C2H5OH <=> TC4H9O2H + PC2H4OH 6.300e+06 0.000 19360.00 0 0 0 -TC4H9O2 + C2H5OH <=> TC4H9O2H + SC2H4OH 4.200e+06 0.000 15000.00 0 0 0 -IC4H9O2 + CH3CHO <=> IC4H9O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -TC4H9O2 + CH3CHO <=> TC4H9O2H + CH3CO 2.800e+06 0.000 13600.00 0 0 0 -IC4H9O2 + C2H3CHO <=> IC4H9O2H + C2H3CO 2.800e+06 0.000 13600.00 0 0 0 -TC4H9O2 + C2H3CHO <=> TC4H9O2H + C2H3CO 2.800e+06 0.000 13600.00 0 0 0 -IC4H9O2 + C2H5CHO <=> IC4H9O2H + C2H5CO 2.800e+06 0.000 13600.00 0 0 0 -TC4H9O2 + C2H5CHO <=> TC4H9O2H + C2H5CO 2.800e+06 0.000 13600.00 0 0 0 -IC4H9O2 + HO2 <=> IC4H9O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -TC4H9O2 + HO2 <=> TC4H9O2H + O2 1.750e+04 0.000 -3275.00 0 0 0 -IC4H9O2 + H2O2 <=> IC4H9O2H + HO2 2.400e+06 0.000 10000.00 0 0 0 -TC4H9O2 + H2O2 <=> TC4H9O2H + HO2 2.400e+06 0.000 10000.00 0 0 0 -IC4H9O2 + CH2O <=> IC4H9O2H + HCO 1.300e+05 0.000 9000.00 0 0 0 -TC4H9O2 + CH2O <=> TC4H9O2H + HCO 1.300e+05 0.000 9000.00 0 0 0 -IC4H9O2 + CH3O2 <=> IC4H9O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + CH3O2 <=> TC4H9O + CH3O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + C2H5O2 <=> IC4H9O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + C2H5O2 <=> TC4H9O + C2H5O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + CH3CO3 <=> IC4H9O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + CH3CO3 <=> TC4H9O + CH3CO2 + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + IC4H9O2 <=> O2 + IC4H9O + IC4H9O 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + TC4H9O2 <=> IC4H9O + TC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + TC4H9O2 <=> O2 + TC4H9O + TC4H9O 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + PC4H9O2 <=> IC4H9O + PC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + PC4H9O2 <=> TC4H9O + PC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + SC4H9O2 <=> IC4H9O + SC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + SC4H9O2 <=> TC4H9O + SC4H9O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + NC3H7O2 <=> IC4H9O + NC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + NC3H7O2 <=> TC4H9O + NC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + IC3H7O2 <=> IC4H9O + IC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + IC3H7O2 <=> TC4H9O + IC3H7O + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + HO2 <=> IC4H9O + OH + O2 1.400e+10 -1.610 1860.00 0 0 0 -TC4H9O2 + HO2 <=> TC4H9O + OH + O2 1.400e+10 -1.610 1860.00 0 0 0 -IC4H9O2 + CH3 <=> IC4H9O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + C2H5 <=> IC4H9O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + IC3H7 <=> IC4H9O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + NC3H7 <=> IC4H9O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + PC4H9 <=> IC4H9O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + SC4H9 <=> IC4H9O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + IC4H9 <=> IC4H9O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + TC4H9 <=> IC4H9O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + C3H5-A <=> IC4H9O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + C4H71-3 <=> IC4H9O + C4H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + IC4H7 <=> IC4H9O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + CH3 <=> TC4H9O + CH3O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + C2H5 <=> TC4H9O + C2H5O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + IC3H7 <=> TC4H9O + IC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + NC3H7 <=> TC4H9O + NC3H7O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + PC4H9 <=> TC4H9O + PC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + SC4H9 <=> TC4H9O + SC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + IC4H9 <=> TC4H9O + IC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + TC4H9 <=> TC4H9O + TC4H9O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + C3H5-A <=> TC4H9O + C3H5O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + C4H71-3 <=> TC4H9O + C4H7O 7.000e+06 0.000 -1000.00 0 0 0 -TC4H9O2 + IC4H7 <=> TC4H9O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H9O2 + C2H4 <=> IC4H9O2H + C2H3 2.000e+05 0.000 6000.00 0 0 0 -IC4H9O2 + CH4 <=> IC4H9O2H + CH3 1.130e+07 0.000 20460.00 0 0 0 -H2 + IC4H9O2 <=> H + IC4H9O2H 3.010e+07 0.000 26030.00 0 0 0 -IC4H9O2 + C2H6 <=> IC4H9O2H + C2H5 1.700e+07 0.000 20460.00 0 0 0 -IC4H9O2 + C3H8 <=> IC4H9O2H + IC3H7 2.000e+06 0.000 17000.00 0 0 0 -IC4H9O2 + C3H8 <=> IC4H9O2H + NC3H7 1.700e+07 0.000 20460.00 0 0 0 -IC4H9O2 + CH3OH <=> IC4H9O2H + CH2OH 6.300e+06 0.000 19360.00 0 0 0 -IC4H9O2 + C2H5OH <=> IC4H9O2H + PC2H4OH 6.300e+06 0.000 19360.00 0 0 0 -IC4H9O2 + C2H5OH <=> IC4H9O2H + SC2H4OH 4.200e+06 0.000 15000.00 0 0 0 -IC4H9O2H <=> IC4H9O + OH 1.500e+16 0.000 42500.00 0 0 0 -TC4H9O2H <=> TC4H9O + OH 5.950e+15 0.000 42540.00 0 0 0 -IC4H9O + HO2 <=> IC3H7CHO + H2O2 1.000e+06 0.000 0.00 0 0 0 -IC4H9O + OH <=> IC3H7CHO + H2O 1.810e+07 0.000 0.00 0 0 0 -IC4H9O + CH3 <=> IC3H7CHO + CH4 2.400e+07 0.000 0.00 0 0 0 -IC4H9O + O <=> IC3H7CHO + OH 6.000e+06 0.000 0.00 0 0 0 -IC4H9O + H <=> IC3H7CHO + H2 1.990e+07 0.000 0.00 0 0 0 -IC4H9O <=> IC3H7CHO + H 4.000e+14 0.000 21500.00 0 0 0 -IC4H9O <=> CH2O + IC3H7 2.000e+14 0.000 17500.00 0 0 0 -CH3COCH3 + CH3 <=> TC4H9O 1.500e+05 0.000 11900.00 0 0 0 -IC4H9O + O2 <=> IC3H7CHO + HO2 1.930e+05 0.000 1660.00 0 0 0 -TC4H9O + O2 <=> IC4H8O + HO2 8.100e+05 0.000 4700.00 0 0 0 -IC4H8O <=> IC3H7CHO 4.180e+13 0.000 52720.00 0 0 0 -IC4H8O + OH <=> IC3H6CHO + H2O 1.250e+06 0.000 0.00 0 0 0 -IC4H8O + H <=> IC3H6CHO + H2 1.250e+06 0.000 0.00 0 0 0 -IC4H8O + HO2 <=> IC3H6CHO + H2O2 2.500e+06 0.000 15000.00 0 0 0 -IC4H8O + CH3O2 <=> IC3H6CHO + CH3O2H 2.500e+06 0.000 19000.00 0 0 0 -IC4H8O + CH3 <=> IC3H6CHO + CH4 5.000e+04 0.000 10000.00 0 0 0 -IC4H8O + O <=> IC3H6CHO + OH 1.250e+06 0.000 0.00 0 0 0 -TC3H6CHO + H <=> IC3H7CHO 2.000e+08 0.000 0.00 0 0 0 -IC3H7 + HCO <=> IC3H7CHO 1.810e+07 0.000 0.00 0 0 0 -IC3H7CHO + HO2 <=> IC3H7CO + H2O2 3.000e+06 0.000 11920.00 0 0 0 -IC3H7CHO + HO2 <=> TC3H6CHO + H2O2 8.000e+04 0.000 11920.00 0 0 0 -IC3H7CHO + CH3 <=> IC3H7CO + CH4 3.980e+06 0.000 8700.00 0 0 0 -IC3H7CHO + O <=> IC3H7CO + OH 7.180e+06 0.000 1389.00 0 0 0 -IC3H7CHO + O2 <=> IC3H7CO + HO2 4.000e+07 0.000 37600.00 0 0 0 -IC3H7CHO + OH <=> IC3H7CO + H2O 2.690e+04 0.760 -340.00 0 0 0 -IC3H7CHO + OH <=> TC3H6CHO + H2O 1.684e+06 0.000 -781.00 0 0 0 -IC3H7CHO + H <=> IC3H7CO + H2 2.600e+06 0.000 2600.00 0 0 0 -IC3H7CHO + OH <=> IC3H6CHO + H2O 3.120e+00 2.000 -298.00 0 0 0 -IC3H7CHO + HO2 <=> IC3H6CHO + H2O2 2.740e-02 2.550 15500.00 0 0 0 -IC3H7CHO + CH3O2 <=> IC3H6CHO + CH3O2H 4.760e-02 2.550 16490.00 0 0 0 -IC3H7 + CO <=> IC3H7CO 1.500e+05 0.000 4810.00 0 0 0 -C3H6 + HCO <=> IC3H6CHO 1.000e+05 0.000 7800.00 0 0 0 -C2H3CHO + CH3 <=> IC3H6CHO 1.000e+05 0.000 7800.00 0 0 0 -IC4H8 + OH <=> IC4H8OH 9.930e+05 0.000 -960.00 0 0 0 -IC4H8OH + O2 <=> IO2C4H8OH 1.200e+05 0.000 -1100.00 0 0 0 -IO2C4H8OH <=> CH3COCH3 + CH2O + OH 1.250e+10 0.000 18900.00 0 0 0 -IC4H9O2 <=> IC4H8O2H-I 7.500e+10 0.000 24400.00 0 0 0 -TC4H9O2 <=> TC4H8O2H-I 9.000e+11 0.000 29400.00 0 0 0 -IC4H9O2 <=> IC4H8O2H-T 1.000e+11 0.000 24100.00 0 0 0 -IC4H9O2 <=> IC4H8 + HO2 4.530e+35 -7.220 39490.00 0 0 0 -TC4H9O2 <=> IC4H8 + HO2 1.523e+43 -9.410 41490.00 0 0 0 -IC4H8O2H-I + O2 <=> IC4H8OOH-IO2 2.260e+06 0.000 0.00 0 0 0 -TC4H8O2H-I + O2 <=> TC4H8OOH-IO2 2.260e+06 0.000 0.00 0 0 0 -IC4H8O2H-T + O2 <=> IC4H8OOH-TO2 1.410e+07 0.000 0.00 0 0 0 -IC4H8OOH-IO2 <=> IC4KETII + OH 2.500e+10 0.000 21400.00 0 0 0 -IC4H8OOH-TO2 <=> IC4KETIT + OH 2.000e+11 0.000 26400.00 0 0 0 -IC4KETII <=> CH2O + C2H5CO + OH 1.500e+16 0.000 42000.00 0 0 0 -IC4KETIT <=> CH3COCH3 + HCO + OH 9.500e+15 0.000 42540.00 0 0 0 -IC4H8 + HO2 <=> TC4H8O2H-I 3.970e+05 0.000 12620.00 0 0 0 -IC4H8 + HO2 <=> IC4H8O2H-T 3.970e+05 0.000 12620.00 0 0 0 -IC4H8O2H-I <=> CC4H8O + OH 7.500e+10 0.000 15250.00 0 0 0 -IC4H8O2H-T <=> IC4H8O + OH 6.000e+11 0.000 22000.00 0 0 0 -TC4H8O2H-I <=> IC4H8O + OH 6.000e+11 0.000 22000.00 0 0 0 -IC4H8O2H-I <=> OH + CH2O + C3H6 8.451e+15 -0.680 29170.00 0 0 0 -IC4H8 <=> C3H5-T + CH3 1.920e+66 -14.220 128100.00 0 0 0 -IC4H8 <=> IC4H7 + H 3.070e+55 -11.490 114300.00 0 0 0 -IC4H8 + H <=> C3H6 + CH3 5.680e+27 -5.720 20000.00 0 0 0 -IC4H8 + H <=> IC4H7 + H2 3.400e-01 2.500 2492.00 0 0 0 -IC4H8 + O <=> CH2CO + CH3 + CH3 3.330e+01 1.760 76.00 0 0 0 -IC4H8 + O <=> IC3H6CO + H + H 1.660e+01 1.760 76.00 0 0 0 -IC4H8 + O <=> IC4H7 + OH 1.206e+05 0.700 7633.00 0 0 0 -IC4H8 + CH3 <=> IC4H7 + CH4 4.420e-06 3.500 5675.00 0 0 0 -IC4H8 + HO2 <=> IC4H7 + H2O2 1.928e-02 2.600 13910.00 0 0 0 -IC4H8 + O2CHO <=> IC4H7 + HO2CHO 1.928e-02 2.600 13910.00 0 0 0 -IC4H8 + O2 <=> IC4H7 + HO2 6.000e+06 0.000 39900.00 0 0 0 -IC4H8 + C3H5-A <=> IC4H7 + C3H6 7.940e+05 0.000 20500.00 0 0 0 -IC4H8 + C3H5-S <=> IC4H7 + C3H6 7.940e+05 0.000 20500.00 0 0 0 -IC4H8 + C3H5-T <=> IC4H7 + C3H6 7.940e+05 0.000 20500.00 0 0 0 -IC4H8 + OH <=> IC4H7 + H2O 5.200e+00 2.000 -298.00 0 0 0 -IC4H8 + O <=> IC3H7 + HCO 1.580e+01 1.760 -1216.00 0 0 0 -IC4H8 + CH3O2 <=> IC4H7 + CH3O2H 1.928e-02 2.600 13910.00 0 0 0 -IC4H8 + HO2 <=> IC4H8O + OH 1.290e+06 0.000 13340.00 0 0 0 -IC4H7 + O2 <=> IC3H5CHO + OH 2.470e+07 -0.450 23020.00 0 0 0 -IC4H7 + O2 <=> CH3COCH2 + CH2O 7.140e+09 -1.210 21050.00 0 0 0 -IC4H7 + O2 <=> C3H4-A + CH2O + OH 7.290e+23 -5.710 21450.00 0 0 0 -IC4H7 + O <=> IC3H5CHO + H 6.030e+07 0.000 0.00 0 0 0 -IC4H7 <=> C3H4-A + CH3 1.230e+47 -9.740 74260.00 0 0 0 -CH3O2 + IC4H7 <=> CH3O + IC4H7O 7.000e+06 0.000 -1000.00 0 0 0 -IC4H7 + HO2 <=> IC4H7O + OH 7.000e+06 0.000 -1000.00 0 0 0 -C3H5-T + CH2O <=> IC4H7O 1.000e+05 0.000 12600.00 0 0 0 -IC4H7O <=> IC4H6OH 1.391e+11 0.000 15600.00 0 0 0 -IC4H7O <=> IC3H5CHO + H 5.000e+13 0.000 29100.00 0 0 0 -IC4H6OH + H2 <=> IC4H7OH + H 2.160e-02 2.380 18990.00 0 0 0 -IC4H7OH + O2 <=> IC4H6OH + HO2 6.000e+07 0.000 39900.00 0 0 0 -IC4H6OH + CH2O <=> IC4H7OH + HCO 6.300e+02 1.900 18190.00 0 0 0 -IC4H6OH + IC4H8 <=> IC4H7OH + IC4H7 4.700e-04 3.300 19840.00 0 0 0 -IC4H6OH + H <=> IC4H7OH 1.000e+08 0.000 0.00 0 0 0 -IC4H6OH + H2O2 <=> IC4H7OH + HO2 7.830e-01 2.050 13580.00 0 0 0 -C3H4-A + CH2OH <=> IC4H6OH 1.000e+05 0.000 9200.00 0 0 0 -IC4H7O + O2 <=> IC3H5CHO + HO2 3.000e+04 0.000 1649.00 0 0 0 -IC4H7O + HO2 <=> IC3H5CHO + H2O2 3.000e+05 0.000 0.00 0 0 0 -IC4H7O + CH3 <=> IC3H5CHO + CH4 2.400e+07 0.000 0.00 0 0 0 -IC4H7O + O <=> IC3H5CHO + OH 6.000e+06 0.000 0.00 0 0 0 -IC4H7O + OH <=> IC3H5CHO + H2O 1.810e+07 0.000 0.00 0 0 0 -IC4H7O + H <=> IC3H5CHO + H2 1.990e+07 0.000 0.00 0 0 0 -IC3H5CHO + OH <=> IC3H5CO + H2O 2.690e+04 0.760 -340.00 0 0 0 -IC3H5CHO + HO2 <=> IC3H5CO + H2O2 1.000e+06 0.000 11920.00 0 0 0 -IC3H5CHO + CH3 <=> IC3H5CO + CH4 3.980e+06 0.000 8700.00 0 0 0 -IC3H5CHO + O <=> IC3H5CO + OH 7.180e+06 0.000 1389.00 0 0 0 -IC3H5CHO + O2 <=> IC3H5CO + HO2 2.000e+07 0.000 40700.00 0 0 0 -IC3H5CHO + H <=> IC3H5CO + H2 2.600e+06 0.000 2600.00 0 0 0 -C3H5-T + CO <=> IC3H5CO 1.510e+05 0.000 4809.00 0 0 0 -TC3H6CHO + HO2 <=> TC3H6OCHO + OH 9.640e+06 0.000 0.00 0 0 0 -TC3H6OCHO <=> CH3COCH3 + HCO 3.980e+13 0.000 9700.00 0 0 0 -IC3H5CHO + H <=> TC3H6CHO 1.300e+07 0.000 1200.00 0 0 0 -IC3H6CO + H <=> TC3H6CHO 1.300e+07 0.000 4800.00 0 0 0 -TC3H6CHO + H2 <=> IC3H7CHO + H 2.160e-01 2.380 18990.00 0 0 0 -IC4H7O + OH <=> IC4H7OOH 1.000e+05 0.000 0.00 0 0 0 -IC4H7O + H <=> IC4H7OH 4.000e+07 0.000 0.00 0 0 0 -IC4H7OH + H <=> IC4H8OH 1.000e+07 0.000 1200.00 0 0 0 -IC4H7O + H2 <=> IC4H7OH + H 9.050e+00 2.000 17830.00 0 0 0 -IC4H7 + OH <=> IC4H7OH 3.000e+07 0.000 0.00 0 0 0 -IC4H7OH + HCO <=> IC4H7O + CH2O 3.020e+05 0.000 18160.00 0 0 0 -TC3H6CHO + CH2O <=> IC3H7CHO + HCO 2.520e+02 1.900 18190.00 0 0 0 -TC3H6CHO + IC4H8 <=> IC3H7CHO + IC4H7 4.700e-04 3.300 19840.00 0 0 0 -IC3H6CO + OH <=> IC3H7 + CO2 1.730e+06 0.000 -1010.00 0 0 0 -TC3H6CHO + OH <=> TC3H6OHCHO 5.000e+07 0.000 0.00 0 0 0 -TC3H6OH + HCO <=> TC3H6OHCHO 1.810e+07 0.000 0.00 0 0 0 -CH3COCH3 + H <=> TC3H6OH 1.000e+06 0.000 0.00 0 0 0 -IC3H5OH + H <=> TC3H6OH 1.300e+07 0.000 1560.00 0 0 0 -C3H5-T + OH <=> IC3H5OH 5.000e+07 0.000 0.00 0 0 0 -TC3H6CHO + O2 <=> TC3H6O2CHO 1.990e+11 -2.100 0.00 0 0 0 -TC3H6O2CHO <=> IC3H5O2HCHO 6.000e+11 0.000 29880.00 0 0 0 -TC3H6O2CHO <=> TC3H6O2HCO 1.000e+11 0.000 25750.00 0 0 0 -IC3H5CHO + HO2 <=> IC3H5O2HCHO 2.230e+05 0.000 10600.00 0 0 0 -TC3H6O2HCO <=> CH3COCH3 + CO + OH 4.244e+18 -1.430 4800.00 0 0 0 -TC3H6OH + O2 <=> CH3COCH3 + HO2 2.230e+07 0.000 0.00 0 0 0 -IC3H6CO + OH <=> TC3H6OH + CO 2.000e+06 0.000 -1010.00 0 0 0 -TC3H6CHO + O2 <=> IC3H5CHO + HO2 2.725e-25 0.000 7240.00 0 0 0 -TC3H6CHO + O2 <=> CH3COCH3 + CO + OH 3.620e-26 0.000 0.00 0 0 0 -TC3H6CHO + HO2 <=> IC3H7CHO + O2 3.675e+06 0.000 1310.00 0 0 0 -TC3H6CHO + CH3 <=> IC3H5CHO + CH4 3.010e+06 -0.320 -131.00 0 0 0 -TC4H8CHO <=> IC3H5CHO + CH3 1.000e+13 0.000 26290.00 0 0 0 -TC4H8CHO <=> IC4H8 + HCO 8.520e+12 0.000 20090.00 0 0 0 -TC4H8CHO + O2 <=> O2C4H8CHO 2.000e+06 0.000 0.00 0 0 0 -O2C4H8CHO <=> O2HC4H8CO 2.160e+11 0.000 15360.00 0 0 0 -IC4H8O2H-T + CO <=> O2HC4H8CO 1.500e+05 0.000 4809.00 0 0 0 -IC4H7O + IC4H8 <=> IC4H7OH + IC4H7 2.700e+05 0.000 4000.00 0 0 0 -IC4H6OH + HO2 <=> CH2CCH2OH + CH2O + OH 1.446e+07 0.000 0.00 0 0 0 -IC4H8 + CH2CCH2OH <=> IC4H7 + C3H5OH 7.940e+05 0.000 20500.00 0 0 0 -CH2CCH2OH + H2O2 <=> C3H5OH + HO2 3.010e+03 0.000 2583.00 0 0 0 -C3H5OH + OH <=> CH2CCH2OH + H2O 5.060e+06 0.000 5960.00 0 0 0 -C3H5OH + H <=> CH2CCH2OH + H2 3.900e-01 2.500 5821.00 0 0 0 -C3H5OH + O2 <=> CH2CCH2OH + HO2 4.000e+07 0.000 60690.00 0 0 0 -C3H5OH + CH3 <=> CH2CCH2OH + CH4 2.400e+05 0.000 8030.00 0 0 0 -CH2CCH2OH + CH3 <=> IC4H7OH 3.000e+07 0.000 0.00 0 0 0 -CH2CCH2OH + H <=> C3H5OH 1.000e+08 0.000 0.00 0 0 0 -CH2CCH2OH + O2 <=> CH2OH + CO + CH2O 4.335e+06 0.000 0.00 0 0 0 -CH2CCH2OH <=> C2H2 + CH2OH 2.163e+40 -8.310 45110.00 0 0 0 -C3H4-A + OH <=> CH2CCH2OH 8.500e+06 0.000 2000.00 0 0 0 -H + CH2OCHO <=> CH3OCHO 1.000e+08 0.000 0.00 0 0 0 -H + CH3OCO <=> CH3OCHO 1.000e+08 0.000 0.00 0 0 0 -CH3OCHO + H <=> CH2OCHO + H2 6.654e-01 2.537 6494.20 0 0 0 -CH3OCHO + OH <=> CH2OCHO + H2O 8.858e+06 0.054 3340.50 0 0 0 -CH3OCHO + CH3 <=> CH2OCHO + CH4 2.910e-07 3.700 6823.80 0 0 0 -CH3OCHO + HO2 <=> CH2OCHO + H2O2 5.659e-02 2.440 16594.30 0 0 0 -CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H 5.659e-02 2.440 16594.30 0 0 0 -CH3OCHO + CH3O <=> CH2OCHO + CH3OH 4.590e+03 0.450 4823.60 0 0 0 -CH3OCHO + O <=> CH2OCHO + OH 8.843e-01 2.440 4593.20 0 0 0 -CH3OCHO + O2 <=> CH2OCHO + HO2 1.533e+07 0.080 51749.80 0 0 0 -CH3OCHO + HCO <=> CH2OCHO + CH2O 1.025e-01 2.500 18430.00 0 0 0 -CH3OCHO + C2H5 <=> CH2OCHO + C2H6 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + C2H3 <=> CH2OCHO + C2H4 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + OCHO <=> CH2OCHO + HCOOH 5.659e-02 2.440 16594.30 0 0 0 -CH3OCHO + H <=> CH3OCO + H2 2.577e-01 2.520 5736.80 0 0 0 -CH3OCHO + OH <=> CH3OCO + H2O 1.220e+10 -0.981 4946.10 0 0 0 -CH3OCHO + CH3 <=> CH3OCO + CH4 9.212e-08 3.690 6052.60 0 0 0 -CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H 1.566e-01 2.180 16544.40 0 0 0 -CH3OCHO + HO2 <=> CH3OCO + H2O2 1.566e-01 2.180 16544.40 0 0 0 -CH3OCHO + CH3O <=> CH3OCO + CH3OH 5.270e+03 0.830 2912.40 0 0 0 -CH3OCHO + O <=> CH3OCO + OH 2.451e-01 2.470 4047.80 0 0 0 -CH3OCHO + O2 <=> CH3OCO + HO2 3.847e+06 0.113 50759.60 0 0 0 -CH3OCHO + HCO <=> CH3OCO + CH2O 5.400e+00 1.900 17010.00 0 0 0 -CH3OCHO + C2H5 <=> CH3OCO + C2H6 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + C2H3 <=> CH3OCO + C2H4 1.000e+05 0.000 10400.00 0 0 0 -CH3OCHO + OCHO <=> CH3OCO + HCOOH 1.566e-01 2.180 16544.40 0 0 0 -CH3OCO + CH3OCHO <=> CH3OCHO + CH2OCHO 1.000e+05 0.000 10400.00 0 0 0 -CH3 + CO2 <=> CH3OCO 4.760e+01 1.540 34700.00 0 0 0 -CH3O + CO <=> CH3OCO 1.550e+00 2.020 5730.00 0 0 0 -CH2OCHO <=> CH3OCO 2.620e+11 -0.030 38178.00 0 0 0 -CH2O + HCO <=> CH2OCHO 3.890e+05 0.000 22000.00 0 0 0 -OCH2OCHO <=> HOCH2OCO 1.000e+11 0.000 14000.00 0 0 0 -HOCH2OCO <=> HOCH2O + CO 2.238e+19 -2.020 19690.00 0 0 0 -HOCH2OCO <=> CH2OH + CO2 2.413e+17 -1.570 22120.00 0 0 0 -CH2O + OCHO <=> OCH2OCHO 3.890e+05 0.000 2500.00 0 0 0 -CH3OCO + HCO <=> CH3OCHO + CO 1.000e+08 0.000 0.00 0 0 0 -CH2OCHO + HCO <=> CH3OCHO + CO 1.000e+08 0.000 0.00 0 0 0 -CH3OCO + HO2 <=> CH3OC*OOOH 7.000e+06 0.000 -1000.00 0 0 0 -CH2OCHO + HO2 <=> HO2CH2OCHO 7.000e+06 0.000 -1000.00 0 0 0 -CH3OC*OO + OH <=> CH3OC*OOOH 1.550e+00 2.410 -4132.00 0 0 0 -OCH2OCHO + OH <=> HO2CH2OCHO 1.550e+00 2.410 -4132.00 0 0 0 -CH2OCHO + CH3O <=> CH3OC*OO + CH3 7.000e+06 0.000 -1000.00 0 0 0 -CH3OCO + CH3O <=> OCH2OCHO + CH3 7.000e+06 0.000 -1000.00 0 0 0 -CO2 + CH3O <=> CH3OC*OO 1.000e+05 0.000 9200.00 0 0 0 -CH3OCO + O2 <=> CH3OC*OOO 4.500e+06 0.000 0.00 0 0 0 -CH2OCHO + O2 <=> OOCH2OCHO 4.500e+06 0.000 0.00 0 0 0 -OOCH2OCHO <=> HOOCH2OC*O 2.470e+11 0.000 28900.00 0 0 0 -CH3OC*OOO <=> CH2OC*OOOH 7.410e+11 0.000 28900.00 0 0 0 -CH2O2H + CO2 <=> HOOCH2OC*O 2.920e+00 1.650 36591.00 0 0 0 -OCH2O2H + CO <=> HOOCH2OC*O 1.080e+01 1.633 5588.00 0 0 0 -OH + CH2O <=> CH2O2H 2.300e+04 0.000 12900.00 0 0 0 -CH2OC*OOOH <=> CH2O + CO2 + OH 3.801e+18 -1.470 37360.00 0 0 0 -CH2OC*OOOH <=> CH2O + CO + HO2 3.801e+18 -1.470 37360.00 0 0 0 -CH2OC*OOOH <=> CYOCH2OC*O + OH 7.500e+10 0.000 15250.00 0 0 0 -HOOCH2OC*O <=> CYOCH2OC*O + OH 7.500e+10 0.000 15250.00 0 0 0 -CH2OC*OOOH + O2 <=> OOCH2OC*OOOH 4.520e+06 0.000 0.00 0 0 0 -HOOCH2OC*O + O2 <=> HOOCH2OC*OOO 7.540e+06 0.000 0.00 0 0 0 -HOOCH2OC*OOO <=> O*CHOC*OOOH + OH 2.890e+10 0.000 21863.00 0 0 0 -O*CHOC*OOOH <=> CO2 + OCHO + OH 1.050e+16 0.000 41600.00 0 0 0 -CYOCH2OC*O + H <=> CHOOCO + H2 4.800e+02 1.500 2005.00 0 0 0 -CYOCH2OC*O + OH <=> CHOOCO + H2O 2.400e+00 2.000 -1192.20 0 0 0 -CYOCH2OC*O + HO2 <=> CHOOCO + H2O2 4.000e+06 0.000 12976.70 0 0 0 -OCHO + CO <=> CHOOCO 1.500e+05 0.000 3000.00 0 0 0 -HCO + CO2 <=> CHOOCO 1.500e+05 0.000 36730.00 0 0 0 -CH3 + CH2OCHO <=> EF 3.000e+07 0.000 0.00 0 0 0 -EF + H <=> EFP + H2 1.880e-01 2.800 6280.00 0 0 0 -EF + O2 <=> EFP + HO2 2.000e+07 0.000 47500.00 0 0 0 -EF + O <=> EFP + OH 1.030e+08 0.000 7850.00 0 0 0 -EF + OH <=> EFP + H2O 1.050e+04 1.000 1586.00 0 0 0 -EF + HO2 <=> EFP + H2O2 1.680e+07 0.000 20430.00 0 0 0 -EF + CH3 <=> EFP + CH4 1.290e+06 0.000 11600.00 0 0 0 -EF + C2H3 <=> EFP + C2H4 1.000e+05 0.000 10400.00 0 0 0 -EF + C2H5 <=> EFP + C2H6 1.000e+05 0.000 10400.00 0 0 0 -EF + CH3O <=> EFP + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -EF + CH3O2 <=> EFP + CH3O2H 1.700e+07 0.000 20460.00 0 0 0 -EFP <=> C2H4 + OCHO 1.340e+13 -0.400 24610.00 0 0 0 -EF + O2 <=> EFS + HO2 4.000e+07 0.000 47500.00 0 0 0 -EF + H <=> EFS + H2 3.250e-01 2.400 4471.00 0 0 0 -EF + O <=> EFS + OH 2.810e+07 0.000 5200.00 0 0 0 -EF + OH <=> EFS + H2O 1.160e+01 1.600 -35.00 0 0 0 -EF + HO2 <=> EFS + H2O2 5.600e+06 0.000 17700.00 0 0 0 -EF + CH3 <=> EFS + CH4 3.980e+05 0.000 9500.00 0 0 0 -EF + C2H3 <=> EFS + C2H4 1.000e+05 0.000 10400.00 0 0 0 -EF + C2H5 <=> EFS + C2H6 1.000e+05 0.000 10400.00 0 0 0 -EF + CH3O <=> EFS + CH3OH 3.000e+05 0.000 7000.00 0 0 0 -EF + CH3O2 <=> EFS + CH3O2H 2.000e+06 0.000 17000.00 0 0 0 -EFS <=> CH3CHO + HCO 4.170e+15 -0.900 14040.00 0 0 0 -EF + H <=> EFF + H2 6.500e-01 2.400 4471.00 0 0 0 -EF + O <=> EFF + OH 5.510e-01 2.500 2830.00 0 0 0 -EF + OH <=> EFF + H2O 2.330e+01 1.600 -35.00 0 0 0 -EF + CH3 <=> EFF + CH4 1.510e-06 3.500 5481.00 0 0 0 -EF + HO2 <=> EFF + H2O2 9.640e-03 2.600 13910.00 0 0 0 -EF + O2 <=> EFF + HO2 2.000e+07 0.000 49700.00 0 0 0 -EF + CH3O <=> EFF + CH3OH 5.480e+05 0.000 5000.00 0 0 0 -EF + CH3O2 <=> EFF + CH3O2H 4.820e-03 2.600 13910.00 0 0 0 -C2H5 + CO2 <=> EFF 4.760e+01 1.500 37410.00 0 0 0 -C2H5O + CO <=> EFF 1.550e+00 2.000 5734.00 0 0 0 -EFP + H <=> EF 1.000e+08 0.000 0.00 0 0 0 -EFS + H <=> EF 1.000e+08 0.000 0.00 0 0 0 -EFF + H <=> EF 1.000e+08 0.000 0.00 0 0 0 -OCHO + C2H5 <=> EF 1.000e+06 0.000 0.00 0 0 0 -HCO + C2H5O <=> EF 1.000e+06 0.000 0.00 0 0 0 -EF <=> HCOOH + C2H4 1.600e+13 0.000 50000.00 0 0 0 -ME + H <=> ME2J + H2 1.500e-01 2.400 2583.00 0 0 0 -ME + O <=> ME2J + OH 9.500e-02 2.400 1140.00 0 0 0 -ME + OH <=> ME2J + H2O 1.400e+04 0.500 63.00 0 0 0 -ME + CH3 <=> ME2J + CH4 1.500e-16 6.400 893.00 0 0 0 -ME + HO2 <=> ME2J + H2O2 9.000e-04 2.500 10532.00 0 0 0 -ME + O2 <=> ME2J + HO2 2.500e+06 0.000 48200.00 0 0 0 -ME + CH3O <=> ME2J + CH3OH 2.300e+04 0.000 2873.00 0 0 0 -ME + CH3O2 <=> ME2J + CH3O2H 3.610e-03 2.500 10532.00 0 0 0 -CH2CO + CH3O <=> ME2J 5.000e+05 0.000 -1000.00 0 0 0 -ME + H <=> MEMJ + H2 9.400e-02 2.800 6280.00 0 0 0 -ME + O <=> MEMJ + OH 9.800e-01 2.400 4750.00 0 0 0 -ME + OH <=> MEMJ + H2O 5.250e+03 1.000 1590.00 0 0 0 -ME + CH3 <=> MEMJ + CH4 4.520e-07 3.600 7154.00 0 0 0 -ME + HO2 <=> MEMJ + H2O2 4.040e-02 2.500 16690.00 0 0 0 -ME + O2 <=> MEMJ + HO2 3.000e+07 0.000 52000.00 0 0 0 -ME + CH3O <=> MEMJ + CH3OH 1.580e+05 0.000 7000.00 0 0 0 -ME + CH3O2 <=> MEMJ + CH3O2H 2.380e-02 2.500 16490.00 0 0 0 -ME + C2H3 <=> ME2J + C2H4 1.000e+05 0.000 10400.00 0 0 0 -ME + C2H5 <=> MEMJ + C2H6 1.000e+05 0.000 10400.00 0 0 0 -ME + C2H3 <=> MEMJ + C2H4 1.000e+05 0.000 10400.00 0 0 0 -ME + C2H5 <=> ME2J + C2H6 1.000e+05 0.000 10400.00 0 0 0 -CH2O + CH3CO <=> MEMJ 5.000e+05 0.000 -1000.00 0 0 0 -CH3 + CH3OCO <=> ME 1.810e+07 0.000 0.00 0 0 0 -CH3CO + CH3O <=> ME 3.000e+07 0.000 0.00 0 0 0 -CH3CO2 + CH3 <=> ME 3.000e+07 0.000 0.00 0 0 0 -ME2J + H <=> ME 1.000e+08 0.000 0.00 0 0 0 -MEMJ + H <=> ME 1.000e+08 0.000 0.00 0 0 0 -CH2 + CH2OCHO <=> EFP 3.000e+07 0.000 0.00 0 0 0 -CH2 + CH3OCO <=> ME2J 3.000e+07 0.000 0.00 0 0 0 -H + CO2 <=> OCHO 7.500e+07 0.000 29000.00 0 0 0 -CH2OH <=> CH2O + H 1.000e+14 0.000 25100.00 0 0 0 -CH3O <=> CH2O + H 8.300e+17 -1.200 15500.00 0 0 0 -CH3CO2 <=> CH3 + CO2 4.400e+15 0.000 10500.00 0 0 0 -HCCO <=> CH + CO 6.500e+15 0.000 58820.00 0 0 0 +Reactions: +// H2/O2 MECHANISM OF LI ET AL. IJCK 36:565 (2004) +// +//********************************************************************************* + +//H2-O2 CHAIN REACTIONS + +// HESSLER, J. PHYS. CHEM. A, 102:4517 (1998) +H+O2 = O+OH 3.547E+15 -0.406 1.6599E+04 0.0 0.0 0.0 + +// SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) +O+H2 = H+OH 0.508E+05 2.67 0.629E+04 0.0 0.0 0.0 + +// MICHAEL AND SUTHERLAND, J. PHYS. CHEM. 92:3853 (1988) +H2+OH = H2O+H 0.216E+09 1.51 0.343E+04 0.0 0.0 0.0 + +// SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) +O+H2O = OH+OH 2.970E+06 2.02 1.340E+04 0.0 0.0 0.0 + + +//H2-O2 DISSOCIATION REACTIONS + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) [MODIFIED] +HO2+H = H2+O2 1.66E+13 0.00 0.823E+03 0.0 0.0 0.0 + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) [MODIFIED] +HO2+H = OH+OH 7.079E+13 0.00 2.950E+02 0.0 0.0 0.0 + +// BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) +HO2+O = O2+OH 3.250E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// KEYSER, J. PHYS. CHEM. 92:1193 (1988) +HO2+OH = H2O+O2 2.890E+13 0.00 -4.970E+02 0.0 0.0 0.0 + + +//FORMATION AND CONSUMPTION OF H2O2 + +// HIPPLER ET AL., J. CHEM. PHYS. 93:1755 (1990) +HO2+HO2 = H2O2+O2 4.200E+14 0.00 1.1982E+04 0.0 0.0 0.0 + DUPLICATE +HO2+HO2 = H2O2+O2 1.300E+11 0.00 -1.6293E+03 0.0 0.0 0.0 + DUPLICATE + +// TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) +H2O2+H = H2O+OH 2.410E+13 0.00 3.970E+03 0.0 0.0 0.0 +H2O2+H = HO2+H2 4.820E+13 0.00 7.950E+03 0.0 0.0 0.0 +H2O2+O = OH+HO2 9.550E+06 2.00 3.970E+03 0.0 0.0 0.0 + +// HIPPLER AND TROE, J. CHEM. PHYS. LETT. 192:333 (1992) +H2O2+OH = HO2+H2O 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + DUPLICATE +H2O2+OH = HO2+H2O 5.800E+14 0.00 9.557E+03 0.0 0.0 0.0 + DUPLICATE + + +//**************************** CO/HCO REACTIONS ********************************* +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CO+O2 = CO2+O 2.530E+12 0.00 4.770E+04 0.0 0.0 0.0 + +// THIS RATE CONSTANT IS MODIFIED PER AN UPDATED VALUE FOR HO2+HO2=H2O2+OH +CO+HO2 = CO2+OH 3.010E+13 0.00 2.300E+04 0.0 0.0 0.0 + +// LEAST SQUARES FIT TO AVAILABLE EXPERIMENTAL RESULTS +CO+OH = CO2+H 2.229E+05 1.89 -1.1587E+03 0.0 0.0 0.0 + +// TIMONEN ET AL., JPC, 92:651 (1988) +HCO+O2 = CO+HO2 7.580E+12 0.00 4.100E+02 0.0 0.0 0.0 + +// TIMONEN ET AL., JPC, 91:692 (1987) +HCO+H = CO+H2 7.230E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +HCO+O = CO+OH 3.020E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+OH = CO+H2O 3.020E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// ALL REACTIONS FROM TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +HCO+O = CO2+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+HO2 = CO2+OH+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +//HCO+CH3 = CO+CH4 1.200E+14 0.00 0.000E+00 +// ^^ APPROACHES COLLISION LIMIT CHANGED TO THE VALUE OF S.A. MULENKO, //REV ROUM PHYS 1987 +HCO+CH3 = CO+CH4 2.650E+13 0.00 0.000E+00 0.0 0.0 0.0 +HCO+HCO = H2+CO+CO 3.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +// GLARBORG ET AL'S PAPER (C&F, 132:629, 2003) +HCO+HCO = CH2O+CO 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451-461 (2008) + +//DIRECTION CHANGE +//O2CHO = HCO+O2 1.396E+29 -4.55 4.630E+04 +//REV/ 1.200E+11 0.00 -1.100E+03 / +HCO+O2 = O2CHO 1.2E+11 0.0 -1100.0 0.0 0.0 0.0 + +CH2O+O2CHO = HCO+HO2CHO 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 +//REV/ 3.744E+03 1.95 7.145E+03 / +HO2CHO = OCHO+OH 5.010E+14 0.00 4.015E+04 0.0 0.0 0.0 +//REV/ 2.871E+06 2.09 -7.012E+03 / + + +//***************************** CH2O REACTIONS ********************************** + +// IRDAM ET AL., IJCK 1993, 25, 285 +CH2O + H = HCO + H2 5.740E+07 1.90 2.7486E+03 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH2O + O = HCO + OH 1.810E+13 0.00 3.080E+03 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH2O + OH = HCO + H2O 3.430E+09 1.18 -4.470E+02 0.0 0.0 0.0 + +// HIDAKA ET AL. COMBUST FLAME 92:365 (1993) +CH2O + O2 = HCO + HO2 1.230E+06 3.00 5.200E+04 0.0 0.0 0.0 + +// EITENEER ET AL, JPC A.,1998, 102, 5196 +CH2O + HO2 = HCO + H2O2 4.110E+04 2.50 1.021E+04 0.0 0.0 0.0 + +//FISCHER ET AL. IJCK, 32:713 (2000) +CH2O+CH3 = HCO+CH4 3.636E-06 5.42 9.980E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451-461 (2008) + +//DIRECTION CHANGE +//OCH2O2H = CH2O+HO2 1.278E+18 -1.80 1.046E+04 +//REV/ 1.500E+11 0.00 1.190E+04 / +CH2O+HO2 = OCH2O2H 1.500E+11 0.00 1.190E+04 0.0 0.0 0.0 + +OCH2O2H = HOCH2O2 3.000E+11 0.00 8.600E+03 0.0 0.0 0.0 +//REV/ 4.241E+08 0.95 2.620E+04 / +HOCH2O2+HO2 = HOCH2O2H+O2 3.500E+10 0.00 -3.275E+03 0.0 0.0 0.0 +//REV/ 1.046E+14 -0.84 3.487E+04 / + +//DIRECTION CHANGE +//HOCH2O2H = HOCH2O+OH 1.023E+21 -1.92 4.249E+04 +//REV/ 1.000E+13 0.00 0.000E+00 / +HOCH2O+OH = HOCH2O2H 1.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//****************************** CH4 REACTIONS ********************************** + +// SLAGLE ET AL., JPC, 91:4375 (1987) +CH3+O = CH2O+H 8.430E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3+O2 = CH3O+O 1.990E+18 -1.57 2.923E+04 0.0 0.0 0.0 + +//WKM NOT SURE WHAT NUMBER I WILL USE YET +// SCIRE ET AL. IJCK, 33:75 (2001) +//CH3+O2 = CH2O+OH 3.740E+11 0.00 1.4640E+04 +//CH3+O2 = CH2O+OH 4.110E+11 0.00 1.384E+04 // HENRY +//WKM +//FROM KLIPPENSTEIN. MAY NOT BE THE FINAL NUMBER BUT SHOULD BE PRETTY CLOSE +CH3+O2 = CH2O+OH 3.510E-01 3.524 7.380E+03 0.0 0.0 0.0 + +// JIM SCIRE (PH.D. THESIS, 2002) ONLY FOR 1000 K +// CH3+HO2 = CH3O+OH 1.480E+13 0.00 0.000E+00 + +//ZHU AND LIN (2001, J.PHYS.CHEM. A 105) +// CH3+HO2 = CH3O+OH 6.14244E+10 0.76 -2.325E+03 //1000-3000K +// CH3+HO2 = CH3O+OH 1.78853E+14 -0.24 -3.6167E+02 //300-1000K + +// LI ET AL. (IJCK, SUBMITTED) BY MODIFING ZHU & LIN'S TO MATCH JIM'S VALUE AT 1000K +CH3+HO2 = CH3O+OH 2.410E+10 0.76 -2.325E+03 0.0 0.0 0.0 + +// SCHATZ ET AL., JPC, 88:221 (1984) +CH4+H = CH3+H2 5.470E+07 1.97 1.121E+04 0.0 0.0 0.0 + +// KLEMM ET AL. 18TH SYMP. (INT) COMBUST. P785 (1981) +CH4+O = CH3+OH 3.150E+12 0.50 1.029E+04 0.0 0.0 0.0 + +// FELDER AND MADRONICH, CST, 50:135 (1986) +CH4+OH = CH3+H2O 5.720E+06 1.96 2.639E+03 0.0 0.0 0.0 + +// SCIRE ET AL. IJCK, 33:75 (2001) +CH3+HO2 = CH4+O2 3.160E+12 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH4+HO2 = CH3+H2O2 1.810E+11 0.00 1.858E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG +CH3+CH3OH = CH4+CH3O 1.440E+01 3.10 6.935E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +//DIVIDED BY 2 +CH3O+CH3 = CH2O+CH4 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HOYERMANN ET AL, 18TH SYMPOSIUM +CH3O+H = CH2O+H2 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG, W., HAMPSON, R.F., J. PHYS. CHEM. REF. DATA, 15, 1087 (1986). +CH3O2+CH2O = CH3O2H+HCO 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG, W., HAMPSON, R.F., J. PHYS. CHEM. REF. DATA, 15, 1087 (1986). +CH4+CH3O2 = CH3+CH3O2H 1.810E+11 0.00 1.848E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY, PART 2, +// METHANOL, J. PHYS. CHEM. REF. DATA, VOL. 16 +CH3OH+CH3O2 = CH2OH+CH3O2H 1.810E+12 0.00 1.371E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KEIFFER, M.; MISCAMPBELL, A.J.; PILLING, M.J. +//J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) +CH3O2+CH3 = CH3O+CH3O 5.080E+12 0.00 -1.411E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM LIGHTFOOT,P.D.; COX,R.A.; CROWLEY,J.N.; DESTRIAU,M.; +//HAYMAN,G.D.; JENKIN,M.E.; MOORTGAT,G.K.; ZABEL,F. +//ORGANIC PEROXY RADICALS: KINETICS, SPECTROSCOPY AND TROPOSPHERIC CHEMISTRY +//ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) +CH3O2+HO2 = CH3O2H+O2 2.470E+11 0.00 -1.570E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. +CH3O2+CH3O2 = CH2O+CH3OH+O2 3.110E+14 -1.61 -1.051E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. +CH3O2+CH3O2 = O2+CH3O+CH3O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM ANALOGY TO HCO+C2H3 +//(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) +CH3O2+H = CH3O+OH 9.600E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM ANALOGY TO HCO+C2H3 +//(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) +CH3O2+O = CH3O+O2 3.600E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM ANALOGY TO HCO+C2H3 +//(TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986) +CH3O2+OH = CH3OH+O2 6.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2H = CH3O+OH 6.310E+14 0.00 4.230E+04 0.0 0.0 0.0 + +//******************************* CH2OH REACTIONS ******************************* + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+H = CH2O+H2 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH2OH+H = CH3+OH 9.635E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+O = CH2O+OH 4.200E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+OH = CH2O+H2O 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// GROTHEER ET AL., JPC, 92:4028 (1988) +// USED IN NORTON AND DRYER, IJCK, 22:219 (1990) +// HOWEVER, THEY ONLY USED THE HIGH TEMPERATURE PORTION OF THE FIT. THE HIGH +// TEMPERATURE PORTION ALONE IS 75% OF THE TOTAL AT 700K, 92.8% AT 1000 K +CH2OH+O2 = CH2O+HO2 2.410E+14 0.00 5.017E+03 0.0 0.0 0.0 + DUPLICATE +CH2OH+O2 = CH2O+HO2 1.510E+15 -1.00 0.000E+00 0.0 0.0 0.0 + DUPLICATE + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+HO2 = CH2O+H2O2 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// LI ET AL. (IJCK,SUBMITTED) STUDY BY KEEPING THE BRANCHING RATIO IF USING FRIEDRICHS ET AL. (2004) BELOW +CH2OH+HCO = CH3OH+CO 1.000E+13 0.00 0.000E+0 0.0 0.0 0.0 + +// FRIEDRICHS ET AL. (IJCK, 2004, 36, 157) +CH2OH+HCO = CH2O+CH2O 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//*** ETHYLENE GLYCOL FORMATION + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+CH2OH = CH3OH+CH2O 3.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH2OH+CH3O = CH3OH+CH2O 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +CH2OH+HO2 = HOCH2O+OH 1.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//****************************** CH3O REACTIONS ********************************* + +// WANTUCK ET AL., JPC, 91:4653 (1987) +CH3O+H = CH3+OH 3.200E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+O = CH2O+OH 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+OH = CH2O+H2O 1.800E+13 0.00 0.000E+00 0.0 0.0 0.0 + + +// WANTUCK ET AL., JPC, 91:4653 (1987) +CH3O+O2 = CH2O+HO2 9.033E+13 0.00 1.198E+04 0.0 0.0 0.0 + DUPLICATE +CH3O+O2 = CH2O+HO2 2.200E+10 0.00 1.748E+03 0.0 0.0 0.0 + DUPLICATE + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+HO2 = CH2O+H2O2 3.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+CO = CH3+CO2 1.600E+13 0.00 1.180E+04 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+HCO = CH3OH+CO 9.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +CH3O+CH3O = CH3OH+CH2O 6.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + + +//****************************** CH3OH REACTIONS ******************************** + +// WARNATZ, IN GARDINER, JR. COMBUSTION CHEMISTRY (1984) +CH3OH+H = CH2OH+H2 3.200E+13 0.00 6.095E+03 0.0 0.0 0.0 +CH3OH+H = CH3O+H2 8.000E+12 0.00 6.095E+03 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3OH+O = CH2OH+OH 3.880E+05 2.50 3.080E+03 0.0 0.0 0.0 + +// BOTT AND COHEN, IJCK, 23:1075 (1991) {356} +CH3OH+OH = CH3O+H2O 1.000E+06 2.10 4.967E+02 0.0 0.0 0.0 +CH3OH+OH = CH2OH+H2O 7.100E+06 1.80 -5.960E+02 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3OH+O2 = CH2OH+HO2 2.050E+13 0.00 4.490E+04 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3OH+HCO = CH2OH+CH2O 9.635E+03 2.90 1.311E+04 0.0 0.0 0.0 + +// CATHONNET ET AL., J. CHIM. PHYS., 79:475 (1982) +CH3OH+HO2 = CH2OH+H2O2 3.980E+13 0.00 1.940E+04 0.0 0.0 0.0 +// +//CH3OH+HO2 = CH2OH+H2O2 7.000E+13 0.00 1.940E+04 // 10 ATM +// +//CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 // 5 ATM +// FIG 4.2 (949K) +//CH3OH+HO2 = CH2OH+H2O2 3.000E+09 0.00 0.000E+00 +// FIG 4.1 (1043K) +//CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 +// FIG 4.3 (907K) +//CH3OH+HO2 = CH2OH+H2O2 9.000E+08 0.00 0.000E+00 +// FIG 4.4 (911K) +//CH3OH+HO2 = CH2OH+H2O2 1.000E+09 0.00 0.000E+00 +// FIG 4.5 (860K) & FIG 4.6 (858K) & FIG 4.7(857K) +//CH3OH+HO2 = CH2OH+H2O2 5.500E+08 0.00 0.000E+00 +// FIG 4.8 (809K) & FIG4.9 (810K) +//CH3OH+HO2 = CH2OH+H2O2 4.500E+08 0.00 0.000E+00 +// FIG 4.10 (811K) +//CH3OH+HO2 = CH2OH+H2O2 3.500E+08 0.00 0.000E+00 +// FIG 4.11 (783K) & FIG 4.12 +//CH3OH+HO2 = CH2OH+H2O2 2.500E+08 0.00 0.000E+00 +// FIG 4.13 +//CH3OH+HO2 = CH2OH+H2O2 3.000E+08 0.00 0.000E+00 +// %COMBINED (PRESENT FIT) +//CH3OH+HO2 = CH2OH+H2O2 1.550E+13 0.00 1.695E+04 +// PW +//CH3OH+HO2 = CH2OH+H2O2 7.760E+12 0.00 1.582E+04 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3OH+CH3 = CH2OH+CH4 3.190E+01 3.17 7.172E+03 0.0 0.0 0.0 + +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3O+CH3OH = CH3OH+CH2OH 3.000E+11 0.00 4.060E+03 0.0 0.0 0.0 + +// GRI-1.2 +CH3+CH3 = H+C2H5 4.990E+12 0.10 1.060E+04 0.0 0.0 0.0 +CH4+CH2 = CH3+CH3 2.460E+06 2.00 8.270E+03 0.0 0.0 0.0 +CH4+CH2(S) = CH3+CH3 1.600E+13 0.00 -5.700E+02 0.0 0.0 0.0 +CH3+OH = CH2+H2O 5.600E+07 1.60 5.420E+03 0.0 0.0 0.0 +CH3+OH = CH2(S)+H2O 2.501E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3+CH2 = C2H4+H 4.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH3+CH2(S) = C2H4+H 1.200E+13 0.00 -5.700E+02 0.0 0.0 0.0 +CH3O+H = CH2(S)+H2O 1.600E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//*************************** CH/CH2/CH2(S) REACTIONS ******************************* + +CH2+O = HCO+H 8.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+OH = CH2O+H 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+H2 = H+CH3 5.000E+05 2.00 7.230E+03 0.0 0.0 0.0 +CH2+O2 = HCO+OH 1.320E+13 0.00 1.500E+03 0.0 0.0 0.0 +CH2+HO2 = CH2O+OH 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2+CH2 = C2H2+H2 3.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +// +// REACTIONS OF CH2(S) +// +CH2(S)+H2O = CH2+H2O 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO = CH2+CO 9.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO2 = CH2+CO2 7.000E+12 0.00 0.000E+00 0.0 0.0 0.0 +//CH2(S)+H = CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O = CO+H2 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O = HCO+H 1.500E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+OH = CH2O+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+H2 = CH3+H 7.000E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O2 = H+OH+CO 2.800E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+O2 = CO+H2O 1.200E+13 0.00 0.000E+00 0.0 0.0 0.0 +CH2(S)+CO2 = CH2O+CO 1.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//WKM +//HEALY ET AL C&F, 155: 451 461 (2008) +//////////////////////////////////// CH REACTIONS////////////////////////////////////////////////////////// + + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH2(S)+H <=> CH+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH2+H <=> CH+H2 1.000E+18 -1.56 0.000E+00 0.0 0.0 0.0 +DUP + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH2+OH <=> CH+H2O 1.130E+07 2.00 3.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+O2 <=> HCO+O 3.300E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+H <=> C+H2 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+O <=> CO+H 5.700E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+OH <=> HCO+H 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH2+H <=> CH+H2 2.700E+11 0.67 2.570E+04 0.0 0.0 0.0 +DUP + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+H2O <=> H+CH2O 1.713E+13 0.00 -7.550E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +CH+CO2 <=> HCO+CO 1.700E+12 0.00 6.850E+02 0.0 0.0 0.0 + +////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// +//WKM + +//////////////////////////////// HCOOH REACTIONS //////////////////////////////////////////////////////// + +//FORMIC ACID REACTIONS, FROM LI DME + +HOCH2O = HCOOH+H 1.000E+14 0.00 1.490E+04 0.0 0.0 0.0 +CH2O+OH = HOCH2O 4.500E+15 -1.11 0.000E+00 0.0 0.0 0.0 +HCOOH+M = CO+H2O+M 2.300E+13 0.00 5.000E+04 0.0 0.0 0.0 +HCOOH+M = CO2+H2+M 1.500E+16 0.00 5.700E+04 0.0 0.0 0.0 +HCOOH = HCO+OH 4.593E+18 -0.46 1.083E+05 0.0 0.0 0.0 +HCOOH+OH = H2O+CO2+H 2.620E+06 2.06 9.160E+02 0.0 0.0 0.0 +HCOOH+OH = H2O+CO+OH 1.850E+07 1.51 -9.620E+02 0.0 0.0 0.0 +HCOOH+H = H2+CO2+H 4.240E+06 2.10 4.868E+03 0.0 0.0 0.0 +HCOOH+H = H2+CO+OH 6.030E+13 -0.35 2.988E+03 0.0 0.0 0.0 +HCOOH+CH3 = CH4+CO+OH 3.900E-07 5.80 2.200E+03 0.0 0.0 0.0 +HCOOH+HO2 = H2O2+CO+OH 1.000E+12 0.00 1.192E+04 0.0 0.0 0.0 +HCOOH+O = CO+OH+OH 1.770E+18 -1.90 2.975E+03 0.0 0.0 0.0 +//////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H6+H = C2H5+H2 1.150E+08 1.90 7.530E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM "REACTION RATES OF ATOMIC OXYGEN WITH STRAIGHT CHAIN ALKANES +//AND FLUOROMETHANES AT HIGH TEMPERAURES" +//CHEM. PHYS. LETT. 204, 241-247 (1993) +C2H6+O = C2H5+OH 3.550E+06 2.40 5.830E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +C2H6+OH = C2H5+H2O 1.480E+07 1.90 9.500E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH,D.L.; COBOS,C.J.; COX,R.A.; ESSER,C.; FRANK,P.; JUST,TH.; KERR,J.A. +//PILLING,M.J.; TROE,J.; WALKER,R.W.; WARNATZ,J. +//EVALUATED KINETIC DATA FOR COMBUSTION MODELLING +//J. PHYS. CHEM. REF. DATA 21, 411-429 (1992) +C2H6+O2 = C2H5+HO2 6.030E+13 0.00 5.187E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +C2H6+CH3 = C2H5+CH4 1.510E-07 6.00 6.047E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM J. AGUILERA-IPARRAGUIRRE, H.J. CURRAN, W. KLOPPER, J.M. SIMMIE +//JOURNAL OF PHYSICAL CHEMISTRY A 2008, VOL 112(30) 7047 7054. +C2H6+HO2 = C2H5+H2O2 3.460E+01 3.61 1.692E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM +C2H6+CH3O2 = C2H5+CH3O2H 1.940E+01 3.64 1.710E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +C2H6+CH3O = C2H5+CH3OH 2.410E+11 0.00 7.090E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +C2H6+CH = C2H5+CH2 1.100E+14 0.00 -2.600E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM MILLER, J.A. AND BOWMAN, C.T., MECHANISM AND MODELING +//OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/CI, FALL 1988. +CH2(S)+C2H6 = CH3+C2H5 1.200E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H2+CH3O2 = H+CH3O2H 1.500E+14 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H2+C2H5O2 = H+C2H5O2H 1.500E+14 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG, W.; HAMPSON, R.F. +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. +//PART I. METHANE AND RELATED COMPOUNDS +//J. PHYS. CHEM. REF. DATA 15, 1087 (1986) +C2H4+C2H4 = C2H5+C2H3 4.820E+14 0.00 7.153E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM ZHU, R.S.; XU, Z.F.; LIN, M.C +//J. CHEM. PHYS. 120:6566:6573 (2004) +CH3+C2H5 = CH4+C2H4 1.180E+04 2.45 -2.921E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H5+H = C2H4+H2 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H5+O = CH3CHO+H 1.100E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3+HO2 PRODUCTS +C2H5+HO2 = C2H5O+OH 1.100E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3+HO2 PRODUCTS +CH3O2+C2H5 = CH3O+C2H5O 8.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HARTMANN ET AL. 1990 +C2H5O+O2 = CH3CHO+HO2 4.280E+10 0.00 1.097E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +CH3+CH2O = C2H5O 3.000E+11 0.00 6.336E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +CH3CHO+H = C2H5O 8.000E+12 0.00 6.400E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = C2H5O2 2.876E+56 -13.82 1.462E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +C2H5O2+CH2O = C2H5O2H+HCO 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH4+CH3O2 +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +CH4+C2H5O2 = CH3+C2H5O2H 1.810E+11 0.00 1.848E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +// TSANG, JPC REF. DATA, 16:471 (1987) +CH3OH+C2H5O2 = CH2OH+C2H5O2H 1.810E+12 0.00 1.371E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +// TSANG, JPC REF. DATA, 16:471 (1987) +C2H5O2+HO2 = C2H5O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM +C2H6+C2H5O2 = C2H5+C2H5O2H 8.600E+00 3.76 1.720E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CARSTENSEN AND DEAN 30TH SYMPOSIUM +C2H5O2H = C2H5O+OH 6.310E+14 0.00 4.230E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = C2H4O2H 1.814E+45 -11.50 1.460E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = C2H4+HO2 7.561E+14 -1.01 4.749E+03 0.0 0.0 0.0 +DUP + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = C2H4+HO2 4.000E-01 3.88 1.362E+04 0.0 0.0 0.0 +DUP + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = C2H4O1-2+OH 1.626E+11 -0.31 6.150E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5+O2 = CH3CHO+OH 8.265E+02 2.41 5.285E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H4O2H = C2H5O2 1.203E+36 -8.13 2.702E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5O2 = CH3CHO+OH 2.520E+41 -10.20 4.371E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5O2 = C2H4+HO2 1.815E+38 -8.45 3.789E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H5O2 = C2H4O1-2+OH 4.000E+43 -10.46 4.558E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H4O2H = C2H4O1-2+OH 8.848E+30 -6.08 2.066E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H4O2H = C2H4+HO2 3.980E+34 -7.25 2.325E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM C2H5 CHEMISTRY FROM DE SAIN ET AL. +//J. PHYS. CHEM. A. 2003 107:4415-4427. +//AT 10 ATM +C2H4O2H = CH3CHO+OH 1.188E+34 -9.02 2.921E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM LIFSHITZ ET AL. 1983 +C2H4O1-2 = CH3+HCO 3.630E+13 0.00 5.720E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +C2H4O1-2 = CH3CHO 7.407E+12 0.00 5.380E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BALDWIN ET AL. 1984. +C2H4O1-2+OH = C2H3O1-2+H2O 1.780E+13 0.00 3.610E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BALDWIN ET AL. 1984. +C2H4O1-2+H = C2H3O1-2+H2 8.000E+13 0.00 9.680E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN, ANALOGY TO ETHENE +C2H4O1-2+HO2 = C2H3O1-2+H2O2 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN, ANALOGY TO ETHENE +C2H4O1-2+CH3O2 = C2H3O1-2+CH3O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN, ANALOGY TO ETHENE +C2H4O1-2+C2H5O2 = C2H3O1-2+C2H5O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BALDWIN, KEEN AND WALKER, +//J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). +C2H4O1-2+CH3 = C2H3O1-2+CH4 1.070E+12 0.00 1.183E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4O1-2+CH3O = C2H3O1-2+CH3OH 1.200E+11 0.00 6.750E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BALDWIN, KEEN AND WALKER, +//J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). +C2H3O1-2 = CH3CO 8.500E+14 0.00 1.400E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BALDWIN, KEEN AND WALKER, +//J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984). +C2H3O1-2 = CH2CHO 1.000E+14 0.00 1.400E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +CH3+HCO = CH3CHO 1.750E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM WHYSTOCK ET AL. 1976. +CH3CHO+H = CH3CO+H2 1.110E+13 0.00 3.110E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3CHO+O = CH3CO+OH 5.940E+12 0.00 1.868E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TAYLOR ET AL. 1996. +CH3CHO+OH = CH3CO+H2O 2.000E+06 1.80 1.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +CH3CHO+O2 = CH3CO+HO2 3.010E+13 0.00 3.915E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3CHO+CH3 = CH3CO+CH4 1.760E+03 2.79 4.950E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +CH3CHO+HO2 = CH3CO+H2O2 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +CH3O2+CH3CHO = CH3O2H+CH3CO 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992. +//ANALOGY TO CH3CHO+CH3O2 +CH3CHO+CH3CO3 = CH3CO+CH3CO3H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//WKM +//REACTION AND RATE TAKEN FROM NUIG BUT NAMING SCHEME CHANGED +//HOCHO CHANGED TO HCOOH + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TAYLOR ET AL. 1996. +CH3CHO+OH = CH3+HCOOH 3.000E+15 -1.08 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TAYLOR ET AL. 1996. +CH3CHO+OH = CH2CHO+H2O 1.720E+05 2.40 8.150E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3CO+H = CH2CO+H2 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3CO+O = CH2CO+OH 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3CO+CH3 = CH2CO+CH4 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3CO+O2 = CH3CO3 1.200E+11 0.00 -1.100E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3CO3+HO2 = CH3CO3H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H2O2+CH3CO3 = HO2+CH3CO3H 2.410E+12 0.00 9.936E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH4+CH3CO3 = CH3+CH3CO3H 1.810E+11 0.00 1.848E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY WITH CH3O2 + CH2O +CH2O+CH3CO3 = HCO+CH3CO3H 1.990E+12 0.00 1.166E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN +//ANALOGY TO C2H6+HO2 +C2H6+CH3CO3 = C2H5+CH3CO3H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 +//REV/ 1.450E+12 0.04 9.460E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SAHETCHIAN ET AL. 1992 +CH3CO3H = CH3CO2+OH 5.010E+14 0.00 4.015E+04 0.0 0.0 0.0 +//REV/ 3.618E+07 1.76 1.338E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO + H = CH2CHO 5.000E+13 0.00 1.230E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 +CH2CHO+O2 = CH2O+CO+OH 2.000E+13 0.00 4.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM WARNATZ, J., UNPUBLISHED +CH2CO+H = CH3+CO 1.100E+13 0.00 3.400E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+H = HCCO+H2 2.000E+14 0.00 8.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+O = CH2+CO2 1.750E+12 0.00 1.350E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+O = HCCO+OH 1.000E+13 0.00 8.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+OH = HCCO+H2O 1.000E+13 0.00 2.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CO+OH = CH2OH+CO 2.000E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2(S)+CH2CO = C2H4+CO 1.600E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +HCCO+OH = H2+CO+CO 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H+HCCO = CH2(S)+CO 1.100E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +HCCO+O = H+CO+CO 8.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HIDAKA ?? +HCCO+O2 = OH+CO+CO 4.200E+10 0.00 8.500E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SMITH ET AL., GRI MECH 2.11 +CH+CH2O = H+CH2CO 9.460E+13 0.00 -5.150E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SMITH ET AL., GRI MECH 2.11 +CH+HCCO = CO+C2H2 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KNYAZEV,V.D.; BENCSURA,A.; STOLIAROV,S.I.; SLAGLE,I.R. +//J. PHYS. CHEM. 100, 11346-1135 (1996) +C2H4+H = C2H3+H2 5.070E+07 1.93 1.295E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. 2005 +C2H4+O = CH3+HCO 8.564E+06 1.88 1.830E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. 2005 +C2H4+O = CH2CHO+H 4.986E+06 1.88 1.830E+02 0.0 0.0 0.0 + +//FROM LI DME PAPER +C2H4+OH = C2H3+H2O 1.800E+06 2.00 2.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG +C2H4+CH3 = C2H3+CH4 6.620E+00 3.70 9.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+O2 = C2H3+HO2 4.000E+13 0.00 5.820E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +C2H4+CH3O = C2H3+CH3OH 1.200E+11 0.00 6.750E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 +//ANALOGY TO C2H4+HO2 +C2H4+CH3O2 = C2H3+CH3O2H 2.230E+12 0.00 1.719E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 +//ANALOGY TO C2H4+HO2 +C2H4+C2H5O2 = C2H3+C2H5O2H 2.230E+12 0.00 1.719E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+CH3CO3 = C2H3+CH3CO3H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+CH3O2 = C2H4O1-2+CH3O 2.820E+12 0.00 1.711E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+C2H5O2 = C2H4O1-2+C2H5O 2.820E+12 0.00 1.711E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H4+HO2 = C2H4O1-2+OH 2.230E+12 0.00 1.719E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980) +CH+CH4 = C2H4+H 6.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//WKM +//FROM GRI MECH 3.0 +C2H3+O2 = HCO+CH2O 4.580E+16 -1.39 1.015E+03 0.0 0.0 0.0 + +//WKM +//FROM GRI MECH 3.0 +C2H3+O2 = HO2+C2H2 1.337E+06 1.61 -3.840E+02 0.0 0.0 0.0 + +//WKM +// WANG ET AL. EASTERN ESTATES MEETING COMBUSTION INSTITUTE, PAPER 129 (1999) +C2H3+O2 = O+CH2CHO 1.000E+11 0.29 1.100E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3+C2H3 = CH4+C2H2 3.920E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H3+H = C2H2+H2 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H3+OH = C2H2+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H2+O2 = HCCO+OH 2.000E+08 1.50 3.010E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +O+C2H2 = C2H+OH 4.600E+19 -1.40 2.895E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H2+O = CH2+CO 6.940E+06 2.00 1.900E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H2+O = HCCO+H 1.350E+07 2.00 1.900E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H2+OH = C2H+H2O 3.370E+07 2.00 1.400E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H2+OH = CH2CO+H 3.236E+13 0.00 1.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +C2H2+OH = CH3+CO 4.830E-04 4.00 -2.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GRI MECH 3.0 +OH+C2H2 = H+HCCOH 5.040E+05 2.30 1.350E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SMITH ET AL., GRI MECH 2.11 +H+HCCOH = H+CH2CO 1.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O2 = PC2H4OH+HO2 2.000E+13 0.00 5.280E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O2 = SC2H4OH+HO2 1.500E+13 0.00 5.015E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+OH = PC2H4OH+H2O 1.740E+11 0.27 6.000E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+OH = SC2H4OH+H2O 4.640E+11 0.15 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+OH = C2H5O+H2O 7.460E+11 0.30 1.634E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+H = PC2H4OH+H2 1.230E+07 1.80 5.098E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+H = SC2H4OH+H2 2.580E+07 1.65 2.827E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+H = C2H5O+H2 1.500E+07 1.60 3.038E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+HO2 = PC2H4OH+H2O2 1.230E+04 2.55 1.575E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+HO2 = SC2H4OH+H2O2 8.200E+03 2.55 1.075E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +C2H5OH+HO2 = C2H5O+H2O2 2.500E+12 0.00 2.400E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +//ANOLOGY TO C2H5OH+HO2 +C2H5OH+CH3O2 = PC2H4OH+CH3O2H 1.230E+04 2.55 1.575E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +//ANOLOGY TO C2H5OH+HO2 +C2H5OH+CH3O2 = SC2H4OH+CH3O2H 8.200E+03 2.55 1.075E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +//ANOLOGY TO C2H5OH+HO2 +C2H5OH+CH3O2 = C2H5O+CH3O2H 2.500E+12 0.00 2.400E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O = PC2H4OH+OH 9.410E+07 1.70 5.459E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O = SC2H4OH+OH 1.880E+07 1.85 1.824E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+O = C2H5O+OH 1.580E+07 2.00 4.448E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+CH3 = PC2H4OH+CH4 1.330E+02 3.18 9.362E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+CH3 = SC2H4OH+CH4 4.440E+02 2.90 7.690E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5OH+CH3 = C2H5O+CH4 1.340E+02 2.92 7.452E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +//1/2 OF C4H10+C2H5 +C2H5OH+C2H5 = PC2H4OH+C2H6 5.000E+10 0.00 1.340E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM CURRAN ESTIMATE +C2H5OH+C2H5 = SC2H4OH+C2H6 5.000E+10 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +C2H4+OH = PC2H4OH 4.170E+20 -2.84 1.240E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM NICK MARINOV +//IJCK 31: 183 220, 1999 +SC2H4OH+M = CH3CHO+H+M 1.000E+14 0.00 2.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//BASED ON C3H6OH+O2 REACTION +O2C2H4OH = PC2H4OH+O2 3.900E+16 -1.00 3.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +O2C2H4OH = OH+CH2O+CH2O 3.125E+09 0.00 1.890E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//ANALOGY TO CH2OH+O2 +SC2H4OH+O2 = CH3CHO+HO2 3.810E+06 2.00 1.641E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+OH = CH3COCH2+H2O 1.250E+05 2.48 4.450E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3COCH3+H = CH3COCH2+H2 9.800E+05 2.43 5.160E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3COCH3+O = CH3COCH2+OH 5.130E+11 0.21 4.890E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+CH3 = CH3COCH2+CH4 3.960E+11 0.00 9.784E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3COCH3+CH3O = CH3COCH2+CH3OH 4.340E+11 0.00 6.460E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+O2 = CH3COCH2+HO2 6.030E+13 0.00 4.850E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO ETHANE +CH3COCH3+HO2 = CH3COCH2+H2O2 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 +//REV/ 6.397E+14 -0.75 1.383E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO ETHANE +CH3COCH3+CH3O2 = CH3COCH2+CH3O2H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO PROPANE +CH3COCH2 = CH2CO+CH3 1.000E+14 0.00 3.100E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH2+O2 = CH3COCH2O2 1.200E+11 0.00 -1.100E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CH3COCH3+CH3COCH2O2 = CH3COCH2+CH3COCH2O2H 1.000E+11 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CH2O+CH3COCH2O2 = HCO+CH3COCH2O2H 1.288E+11 0.00 9.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +HO2+CH3COCH2O2 = CH3COCH2O2H+O2 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH2O2H = CH3COCH2O+OH 1.000E+16 0.00 4.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3CO+CH2O = CH3COCH2O 1.000E+11 0.00 1.190E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3+HCO = C2H3CHO 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H3CHO+H = C2H3CO+H2 1.340E+13 0.00 3.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H3CHO+O = C2H3CO+OH 5.940E+12 0.00 1.868E+03 0.0 0.0 0.0 + +//MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C2H3CHO+H = C2H4+HCO 2.0E+13 0.0 3500.0 0.0 0.0 0.0 + +//MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C2H3CHO+O = CH2CO+HCO+H 5.0E+7 1.76 76.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TAYLOR ET AL. 1996. +//ANALOGY WITH CH3CHO+OH +C2H3CHO+OH = C2H3CO+H2O 9.240E+06 1.50 -9.620E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H3CHO+O2 = C2H3CO+HO2 1.005E+13 0.00 4.070E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3CHO+HO2 +C2H3CHO+HO2 = C2H3CO+H2O2 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3CHO+CH3 +C2H3CHO+CH3 = C2H3CO+CH4 2.608E+06 1.78 5.911E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE. +C2H3CHO+C2H3 = C2H3CO+C2H4 1.740E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + CH3O +C2H3CHO+CH3O = C2H3CO+CH3OH 1.000E+12 0.00 3.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3CHO + HO2 +C2H3CHO+CH3O2 = C2H3CO+CH3O2H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +C2H3+CO = C2H3CO 1.510E+11 0.00 4.810E+03 0.0 0.0 0.0 + +//ALZUETA & GLARBORG IJCK 32: 498-522, 2000. +//PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) +C2H3CO+O2 = CH2CHO+CO2 5.4E20 -2.72 7000.0 0.0 0.0 0.0 + +//MARINOV ET AL. COMBUST SCI TECH 116:211 1996 +C2H3CO+O = C2H3+CO2 1.0E14 0.0 0.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+HCO = C2H5CHO 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + H +C2H5CHO+H = C2H5CO+H2 4.000E+13 0.00 4.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + O +C2H5CHO+O = C2H5CO+OH 5.000E+12 0.00 1.790E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHO+OH = C2H5CO+H2O 2.690E+10 0.76 -3.400E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +C2H5CHO+CH3 = C2H5CO+CH4 2.608E+06 1.78 5.911E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + HO2 +C2H5CHO+HO2 = C2H5CO+H2O2 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + CH3O +C2H5CHO+CH3O = C2H5CO+CH3OH 1.000E+12 0.00 3.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHO + HO2 +C2H5CHO+CH3O2 = C2H5CO+CH3O2H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ACETALDEHYDE ANALOG +C2H5CHO+C2H5 = C2H5CO+C2H6 1.000E+12 0.00 8.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ACETALDEHYDE ANALOG +C2H5CHO+C2H5O = C2H5CO+C2H5OH 6.026E+11 0.00 3.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3CHO + HO2 +C2H5CHO+C2H5O2 = C2H5CO+C2H5O2H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHO+O2 = C2H5CO+HO2 1.005E+13 0.00 4.070E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BASED ON CH3CHO + HO2 +C2H5CHO+CH3CO3 = C2H5CO+CH3CO3H 3.010E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +C2H5CHO+C2H3 = C2H5CO+C2H4 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+CO = C2H5CO 1.510E+11 0.00 4.810E+03 0.0 0.0 0.0 + +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +CH3OCH3+OH <=> CH3OCH2+H2O 9.350E+05 2.290 -7.810E+02 0.0 0.0 0.0 + +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +CH3OCH3+H <=> CH3OCH2+H2 3.612E+04 2.880 2.996E+03 0.0 0.0 0.0 + +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +CH3OCH3+O <=> CH3OCH2+OH 7.750E+08 1.360 2.250E+03 0.0 0.0 0.0 + +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +CH3OCH3+HO2 <=> CH3OCH2+H2O2 1.344E+13 0.000 1.769E+04 0.0 0.0 0.0 + +//NEW DME RATE CONSTANTS FROM CURRAN. +//PRIVATE COMMUNICATION +CH3OCH3+CH3O2 <=> CH3OCH2+CH3O2H 1.344E+13 0.000 1.769E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+CH3 = CH3OCH2+CH4 1.445E-06 5.73 5.699E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+O2 = CH3OCH2+HO2 4.100E+13 0.00 4.491E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3OCH3+CH3O = CH3OCH2+CH3OH 6.020E+11 0.00 4.074E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+CH3OCH2O2 = CH3OCH2+CH3OCH2O2H 5.000E+12 0.00 1.769E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+O2CHO = CH3OCH2+HO2CHO 4.425E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH3+OCHO = CH3OCH2+HCOOH 1.000E+13 0.00 1.769E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2 = CH2O+CH3 1.600E+13 0.00 2.550E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3OCH2+CH3O = CH3OCH3+CH2O 2.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2+CH2O = CH3OCH3+HCO 5.490E+03 2.80 5.862E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3OCH2+CH3CHO = CH3OCH3+CH3CO 1.260E+12 0.00 8.499E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2+O2 = CH3OCH2O2 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//1/2 TSANG/HAMPSON CH3O2 + CH2O = CH3O2H + HCO +CH3OCH2O2+CH2O = CH3OCH2O2H+HCO 1.000E+12 0.00 1.166E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3OCH2O2+CH3CHO = CH3OCH2O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2O2+CH3OCH2O2 = O2+CH3OCH2O+CH3OCH2O 2.210E+23 -4.50 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2O+OH = CH3OCH2O2H 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O+CH2O = CH3OCH2O 1.000E+11 0.00 1.190E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCH2O+O2 = CH3OCHO+HO2 5.000E+10 0.00 5.000E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CH3OCHO+H = CH3OCH2O 1.000E+13 0.00 7.838E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3OCH2O2 = CH2OCH2O2H 6.000E+10 0.00 2.158E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2OCH2O2H = OH+CH2O+CH2O 1.500E+13 0.00 2.076E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2OCH2O2H+O2 = O2CH2OCH2O2H 7.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +O2CH2OCH2O2H = HO2CH2OCHO+OH 4.000E+10 0.00 1.858E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HO2CH2OCHO = OCH2OCHO+OH 2.000E+16 0.00 4.050E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CH2O+OCHO = OCH2OCHO 1.250E+11 0.00 1.190E+04 + +//OCH2OCHO = HOCH2OCO 1.000E+11 0.00 1.400E+04 +//REV/ 1.568E+09 0.49 2.067E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HOCH2O+CO = HOCH2OCO 1.500E+11 0.00 4.800E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CH2OH+CO2 = HOCH2OCO 1.500E+11 0.00 3.572E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., +//WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. +//CH2OCHO+H = CH3OCHO 1.000E+14 0.00 0.000E+00 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., +//WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. +//CH3OCO+H = CH3OCHO 1.000E+14 0.00 0.000E+00 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCHO(+M) = CH3OH+CO(+M) 1.000E+14 0.00 6.250E+04 +//LOW / 6.1430E+60 -1.2070E+01 7.5400E+04 / +//TROE / 7.8000E-01 8.2800E+09 4.3890E+02 6.7000E+08 / //TROE FALL-OFF REACTION + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., +//WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. +//CH3O+HCO = CH3OCHO 3.000E+13 0.00 0.000E+00 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3+OCHO = CH3OCHO 1.000E+13 0.00 0.000E+00 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCHO+O2 = CH3OCO+HO2 1.000E+13 0.00 4.970E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCHO+O2 = CH2OCHO+HO2 2.050E+13 0.00 5.200E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANOLOGY TO PROPANE +//CH3OCHO+OH = CH3OCO+H2O 1.580E+07 1.80 9.340E+02 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANOLOGY TO PROPANE +//CH3OCHO+OH = CH2OCHO+H2O 5.270E+09 0.97 1.586E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE TSANG '88 PRIMARY H +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+HO2 = CH3OCO+H2O2 4.820E+03 2.60 1.391E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE TSANG '88 SECONDARY H +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+HO2 = CH2OCHO+H2O2 2.380E+04 2.55 1.649E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//NIST FIT TO TSANG 88 +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+O = CH3OCO+OH 2.755E+05 2.45 2.830E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//NIST FIT TO COHEN/WESTBERG 86 +//CH3OCHO+O = CH2OCHO+OH 9.800E+05 2.43 4.750E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//1/2 TSANG'S C3H8+H +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+H = CH3OCO+H2 6.500E+05 2.40 4.471E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//1/2 TSANG'S C3H8+H +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+H = CH2OCHO+H2 6.650E+05 2.54 6.756E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG '88 C3H8 + CH3 = IC3H7 + CH4 +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+CH3 = CH3OCO+CH4 7.550E-01 3.46 5.481E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG '88 C3H8 + CH3 = NC3H7 + CH4 +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+CH3 = CH2OCHO+CH4 4.520E-01 3.65 7.154E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCHO+CH3O = CH3OCO+CH3OH 5.480E+11 0.00 5.000E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH3OCHO+CH3O = CH2OCHO+CH3OH 2.170E+11 0.00 6.458E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CH3OCHO+CH3O2 = CH3OCO+CH3O2H 4.820E+03 2.60 1.391E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CH3OCHO+CH3O2 = CH2OCHO+CH3O2H 2.380E+04 2.55 1.649E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG '88 C3H8 + HCO +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+HCO = CH3OCO+CH2O 5.400E+06 1.90 1.701E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG '88 C3H8 + HCO +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +//CH3OCHO+HCO = CH2OCHO+CH2O 1.025E+05 2.50 1.843E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FISHER, E.M., PITZ, W.J., CURRAN, H.J., +//WESTBROOK, C.K., PROC. COMB. INST., VOL. 28, 2000. +//CH3OCO = CH2OCHO 1.629E+12 -0.18 4.067E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PIERRE GLAUDE'S RATES +//CH3+CO2 = CH3OCO 4.760E+07 1.54 3.470E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PIERRE GLAUDE'S RATES +//CH3O+CO = CH3OCO 1.550E+06 2.02 5.730E+03 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +//CH2O+HCO = CH2OCHO 1.500E+11 0.00 1.190E+04 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ESTIMATE +NC3H7+H = C3H8 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ESTIMATE +IC3H7+H = C3H8 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O2 = IC3H7+HO2 2.000E+13 0.00 4.964E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O2 = NC3H7+HO2 6.000E+13 0.00 5.229E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H+C3H8 = H2+IC3H7 1.300E+06 2.40 4.471E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H+C3H8 = H2+NC3H7 1.330E+06 2.54 6.756E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O = IC3H7+OH 5.490E+05 2.50 3.140E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+O = NC3H7+OH 3.710E+06 2.40 5.505E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+OH = NC3H7+H2O 1.054E+10 0.97 1.586E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H8+OH = IC3H7+H2O 4.670E+07 1.61 -3.500E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +C3H8+HO2 = IC3H7+H2O2 5.880E+04 2.50 1.486E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +C3H8+HO2 = NC3H7+H2O2 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +CH3+C3H8 = CH4+IC3H7 6.400E+04 2.17 7.520E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +CH3+C3H8 = CH4+NC3H7 9.040E-01 3.65 7.154E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//AND GLASSMAN, I., TO BE PUBLISHED. +IC3H7+C3H8 = NC3H7+C3H8 3.000E+10 0.00 1.290E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//AND GLASSMAN, I., TO BE PUBLISHED. +C2H3+C3H8 = C2H4+IC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//AND GLASSMAN, I., TO BE PUBLISHED. +C2H3+C3H8 = C2H4+NC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//AND GLASSMAN, I., TO BE PUBLISHED. +C2H5+C3H8 = C2H6+IC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., +//AND GLASSMAN, I., TO BE PUBLISHED. +C2H5+C3H8 = C2H6+NC3H7 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H8+C3H5-A = NC3H7+C3H6 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H8+C3H5-A = IC3H7+C3H6 7.940E+11 0.00 1.620E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FRED DRYER ESTIMATE +C3H8+CH3O = NC3H7+CH3OH 3.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FRED DRYER ESTIMATE +C3H8+CH3O = IC3H7+CH3OH 3.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +CH3O2+C3H8 = CH3O2H+NC3H7 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +CH3O2+C3H8 = CH3O2H+IC3H7 5.880E+04 2.50 1.486E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +C2H5O2+C3H8 = C2H5O2H+NC3H7 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +C2H5O2+C3H8 = C2H5O2H+IC3H7 5.880E+04 2.50 1.486E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANAOLGY TO C2H6+HO2 +NC3H7O2+C3H8 = NC3H7O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM WALKER, R. W., REACTION KINETICS, +//VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +NC3H7O2+C3H8 = NC3H7O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANAOLGY TO C2H6+HO2 +IC3H7O2+C3H8 = IC3H7O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM WALKER, R. W., REACTION KINETICS, +//VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +IC3H7O2+C3H8 = IC3H7O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM WALKER, R. W., REACTION KINETICS, +//VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +C3H8+CH3CO3 = IC3H7+CH3CO3H 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANAOLGY TO C2H6+HO2 +C3H8+CH3CO3 = NC3H7+CH3CO3H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 +//REV/ 1.673E+12 -0.01 9.570E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANAOLGY TO C2H6+HO2 +C3H8+O2CHO = NC3H7+HO2CHO 5.520E+04 2.55 1.648E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANAOLGY TO C2H6+HO2 +C3H8+O2CHO = IC3H7+HO2CHO 1.475E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +H+C3H6 = IC3H7 2.640E+13 0.00 2.160E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7+H = C2H5+CH3 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +IC3H7+O2 = C3H6+HO2 4.500E-19 0.00 5.020E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +IC3H7+OH = C3H6+H2O 2.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +IC3H7+O = CH3COCH3+H 4.818E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +IC3H7+O = CH3CHO+CH3 4.818E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7 = CH3+C2H4 9.970E+40 -8.60 4.143E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7 = H+C3H6 8.780E+39 -8.10 4.658E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +NC3H7+O2 = C3H6+HO2 3.000E-19 0.00 3.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +C2H5CHO+NC3H7 = C2H5CO+C3H8 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +C2H5CHO+IC3H7 = C2H5CO+C3H8 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +C2H5CHO+C3H5-A = C2H5CO+C3H6 1.700E+12 0.00 8.440E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6 = C3H5-S+H 7.710E+69 -16.09 1.400E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6 = C3H5-T+H 5.620E+71 -16.58 1.393E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = C2H5+HCO 1.580E+07 1.76 -1.216E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = CH2CO+CH3+H 2.500E+07 1.76 7.600E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = CH3CHCO+H+H 2.500E+07 1.76 7.600E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = C3H5-A+OH 5.240E+11 0.70 5.884E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = C3H5-S+OH 1.200E+11 0.70 8.959E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM KOERT ET AL. ENERGY & FUELS +//VOL 6: 485-493 1992 +C3H6+O = C3H5-T+OH 6.030E+10 0.70 7.632E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+OH = C3H5-A+H2O 3.120E+06 2.00 -2.980E+02 0.0 0.0 0.0 +//REV/ 1.347E+07 1.91 3.027E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+OH = C3H5-S+H2O 2.110E+06 2.00 2.778E+03 0.0 0.0 0.0 +//REV/ 2.968E+04 2.39 9.916E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+OH = C3H5-T+H2O 1.110E+06 2.00 1.451E+03 0.0 0.0 0.0 +//REV/ 3.576E+03 2.59 1.070E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 +C3H6+HO2 = C3H5-A+H2O2 2.700E+04 2.50 1.234E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 +C3H6+HO2 = C3H5-S+H2O2 1.800E+04 2.50 2.762E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 +C3H6+HO2 = C3H5-T+H2O2 9.000E+03 2.50 2.359E+04 0.0 0.0 0.0 + +//LASKIN ET AL IJCK 32 589-614 2000 +C3H6+H = C3H5-A+H2 1.73E+05 2.50 2490.0 0.0 0.0 0.0 + +//LASKIN ET AL IJCK 32 589-614 2000 +C3H6+H = C3H5-T+H2 4.00E+05 2.50 9790.0 0.0 0.0 0.0 + +//LASKIN ET AL IJCK 32 589-614 2000 +C3H6+H = C3H5-S+H2 8.04E+05 2.50 12283.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+O2 = C3H5-A+HO2 4.000E+12 0.00 3.990E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+O2 = C3H5-S+HO2 2.000E+12 0.00 6.290E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+O2 = C3H5-T+HO2 1.400E+12 0.00 6.070E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +C3H6+CH3 = C3H5-A+CH4 2.210E+00 3.50 5.675E+03 0.0 0.0 0.0 +//REV/ 8.184E+02 3.07 2.289E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +C3H6+CH3 = C3H5-S+CH4 1.348E+00 3.50 1.285E+04 0.0 0.0 0.0 +//REV/ 1.626E+00 3.55 6.635E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +C3H6+CH3 = C3H5-T+CH4 8.400E-01 3.50 1.166E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C3H6+C2H5 = C3H5-A+C2H6 1.000E+11 0.00 9.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+CH3CO3 = C3H5-A+CH3CO3H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+CH3O2 = C3H5-A+CH3O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+HO2 = C3H6O1-2+OH 1.290E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+C2H5O2 = C3H5-A+C2H5O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+NC3H7O2 = C3H5-A+NC3H7O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+IC3H7O2 = C3H5-A+IC3H7O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+OH = C3H6OH 9.930E+11 0.00 -9.600E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. +C3H6OH+O2 = HOC3H6O2 1.200E+11 0.00 -1.100E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +HOC3H6O2 = CH3CHO+CH2O+OH 1.250E+10 0.00 1.890E+04 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+H = C3H4-A+H2 1.80E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+O = C2H3CHO+H 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+OH = C3H4-A+H2O 6.00E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+HCO = C3H6+CO 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-A+CH3 = C3H4-A+CH4 3.00E+12 -0.32 -131.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +C3H5-A+CH3O2 = C3H5O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H5-A+C2H5 = C2H6+C3H4-A 4.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H5-A+C2H5 = C2H4+C3H6 4.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H5-A+C2H3 = C2H4+C3H4-A 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//WANG +//J. PHYS. CHEM. REF. DATA 20, 221-273, (1991) +C3H5-A+C3H5-A = C3H4-A+C3H6 8.43E+10 0.0 -262.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//C3H5-A+C2H2 = C*CCJC*C 1.0E+12 0.0 6883.4 + +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//C3H5-A+C2H3 = C5H6+H+H 1.6E+35 -14.0 61137.7 + +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//C3H5-A+C3H3 = C6H6+H+H 5.6E+20 -2.54 1696.9 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +C3H5-A+HO2 = C3H5O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+H = C3H4-P+H2 3.34E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+O = C2H4+HCO 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+OH = C2H4+HCO+H 5.00E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+O2 = CH3CHO+HCO 1.00E+11 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+HO2 = C2H4+HCO+OH 2.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+HCO = C3H6+CO 9.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-S+CH3 = C3H4-P+CH4 1.00E+11 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+H = C3H4-P+H2 3.34E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+O = CH3+CH2CO 6.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+OH = CH3+CH2CO+H 5.00E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+O2 = CH3CO+CH2O 1.00E+11 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+HO2 = CH3+CH2CO+OH 2.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+HCO = C3H6+CO 9.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H5-T+CH3 = C3H4-P+CH4 1.00E+11 0.0 0.0 0.0 0.0 0.0 + + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+H = C3H3+H2 1.30E+06 2.0 5500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+O = C2H4+CO 2.00E+07 1.8 1000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+OH = C3H3+H2O 5.30E+06 2.0 2000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+CH3 = C3H3+CH4 1.30E+12 0.0 7700.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-A+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 0.0 0.0 0.0 + +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +C3H4-A+C3H4-A = C3H5-A+C3H3 5.0E+14 0.0 64746.7 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H4-A+C3H5-A = C3H3+C3H6 2.000E+11 0.00 7.700E+03 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//C3H4-A+C3H3 = C6H6+H 1.4E+12 0.0 9990.4 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+H = C3H3+H2 1.30E+06 2.0 5500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+C3H3 = C3H4-A+C3H3 6.14E+06 1.74 10450.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+O = HCCO+CH3 0.73E+13 0.0 2250.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+O = C2H4+CO 1.00E+13 0.0 2250.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+OH = C3H3+H2O 1.00E+06 2.0 100.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H4-P+CH3 = C3H3+CH4 1.80E+12 0.0 7700.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H4-P+C2H3 = C3H3+C2H4 1.000E+12 0.00 7.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM DAGAUT, P, CATHONNET, M., AND BOETTNER, J-C, +//CST 71, 111(1990) +C3H4-P+C3H5-A = C3H3+C3H6 1.000E+12 0.00 7.700E+03 0.0 0.0 0.0 + + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+H = C3H4-P 1.500E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+H = C3H4-A 2.500E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+H = C3H2+H2 5.00E+13 0.0 1000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+O = CH2O+C2H 2.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+OH = C3H2+H2O 2.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+O2 = CH2CO+HCO 3.00E+10 0.0 2868.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HO2 = OH+CO+C2H3 8.00E+11 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HO2 = C3H4-A+O2 3.00E+11 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HO2 = C3H4-P+O2 2.50E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HCO = C3H4-A+CO 2.50E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HCO = C3H4-P+CO 2.50E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+HCCO = C4H4+CO 2.50E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+CH = C4H3-I+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H3+CH2 = C4H4+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C3H3+C3H3 = C6H5+H 5.000E+12 0.0 0.0 +//C3H3+C3H3 = C6H6 2.000E+12 0.0 0.0 +//C3H3+C4H6 = C6H5CH3+H 6.53E+5 1.28 -4611.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+C2H = C3H3+CH3 1.810E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+H = C3H3 1.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+O = C2H2+CO 6.80E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+OH = HCO+C2H2 6.80E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+O2 = HCCO+H+CO 2.00E+12 0.0 1000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+CH = C4H2+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+CH2 = C4H3-N+H 5.00E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+CH3 = C4H4+H 5.00E+12 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C3H2+HCCO = C4H3-N+CO 1.00E+13 0.0 0.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C3H2+C3H3 = C6H5 7.00E+12 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H2+O2 = HCO+HCCO 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3CHCO+OH = C2H5+CO2 1.730E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3CHCO+OH = SC2H4OH+CO 2.000E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3CHCO+H = C2H5+CO 4.400E+12 0.00 1.459E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH3CHCO+O = CH3CHO+CO 3.200E+12 0.00 -4.370E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7+HO2 = NC3H7O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7+HO2 = IC3H7O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3O2+NC3H7 = CH3O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +CH3O2+IC3H7 = CH3O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7+O2 = NC3H7O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7+O2 = IC3H7O2 7.540E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH2O+HO2 +NC3H7O2+CH2O = NC3H7O2H+HCO 5.600E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +NC3H7O2+CH3CHO = NC3H7O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH2O+HO2 +IC3H7O2+CH2O = IC3H7O2H+HCO 5.600E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +IC3H7O2+CH3CHO = IC3H7O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+HO2 = NC3H7O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+HO2 = IC3H7O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H4+HO2 +C2H4+NC3H7O2 = C2H3+NC3H7O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H4+HO2 +C2H4+IC3H7O2 = C2H3+IC3H7O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3OH+HO2 +CH3OH+NC3H7O2 = CH2OH+NC3H7O2H 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3OH+HO2 +CH3OH+IC3H7O2 = CH2OH+IC3H7O2H 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +C2H3CHO+NC3H7O2 = C2H3CO+NC3H7O2H 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +C2H3CHO+IC3H7O2 = C2H3CO+IC3H7O2H 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH4+HO2 +CH4+NC3H7O2 = CH3+NC3H7O2H 1.120E+13 0.00 2.464E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH4+HO2 +CH4+IC3H7O2 = CH3+IC3H7O2H 1.120E+13 0.00 2.464E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+CH3O2 = NC3H7O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+CH3O2 = IC3H7O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +H2+NC3H7O2 = H+NC3H7O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +// TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) +H2+IC3H7O2 = H+IC3H7O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC3H7O2+C2H6 = IC3H7O2H+C2H5 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +NC3H7O2+C2H6 = NC3H7O2H+C2H5 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC3H7O2+C2H5CHO = IC3H7O2H+C2H5CO 2.000E+11 0.00 9.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +NC3H7O2+C2H5CHO = NC3H7O2H+C2H5CO 2.000E+11 0.00 9.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+CH3CO3 = IC3H7O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+CH3CO3 = NC3H7O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+C2H5O2 = IC3H7O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+C2H5O2 = NC3H7O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+IC3H7O2 = O2+IC3H7O+IC3H7O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+NC3H7O2 = O2+NC3H7O+NC3H7O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+NC3H7O2 = IC3H7O+NC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+CH3 = IC3H7O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+C2H5 = IC3H7O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+IC3H7 = IC3H7O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+NC3H7 = IC3H7O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +IC3H7O2+C3H5-A = IC3H7O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+CH3 = NC3H7O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+C2H5 = NC3H7O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+IC3H7 = NC3H7O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+NC3H7 = NC3H7O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM GLAUDE,P.A.,MELIUS,C.,PITZ,W.J.,AND WESTBROOK,C.K., +//"CHEMICAL KINETICS OF ORGANOPHOSPHORUS COMPOUNDS", PROCEEDINGS OF THE +NC3H7O2+C3H5-A = NC3H7O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2H = NC3H7O+OH 1.500E+16 0.00 4.250E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2H = IC3H7O+OH 9.450E+15 0.00 4.260E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+CH2O = NC3H7O 1.000E+11 0.00 3.496E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5CHO+H = NC3H7O 4.000E+12 0.00 6.260E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3+CH3CHO = IC3H7O 1.000E+11 0.00 9.256E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+H = IC3H7O 2.000E+12 0.00 7.270E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BALLA, NELSON, AND MCDONALD, +//CHEM. PHYSICS, 99, 323 (1985) +IC3H7O+O2 = CH3COCH3+HO2 9.090E+09 0.00 3.900E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2 = C3H6OOH1-2 6.000E+11 0.00 2.685E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2 = C3H6OOH1-3 1.125E+11 0.00 2.440E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2 = C3H6OOH2-1 1.800E+12 0.00 2.940E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BOZZELLI, J. AND DEAN, A, 1992 +IC3H7O2 = C3H6OOH2-2 1.230E+35 -6.96 4.888E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2 = C3H6O1-2+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3 = C3H6O1-3+OH 7.500E+10 0.00 1.525E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1 = C3H6O1-2+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+HO2 = C3H6OOH1-2 1.000E+11 0.00 1.100E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+HO2 = C3H6OOH2-1 1.000E+11 0.00 1.175E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3 = OH+CH2O+C2H4 3.035E+15 -0.79 2.740E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BOZZELLI AND PITZ, 1995 +C3H6OOH2-1 = C2H3OOH+CH3 6.540E+27 -5.14 3.832E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BOZZELLI AND PITZ, 1995 +C3H6OOH1-2 = C2H4+CH2O+OH 1.310E+33 -7.01 4.812E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H6OOH2-2 = CH3COCH3+OH 9.000E+14 0.00 1.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2+O2 = C3H6OOH1-2O2 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3+O2 = C3H6OOH1-3O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1+O2 = C3H6OOH2-1O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2O2 = C3KET12+OH 6.000E+11 0.00 2.640E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3O2 = C3KET13+OH 7.500E+10 0.00 2.140E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1O2 = CH3COCH2O2H+OH 3.000E+11 0.00 2.385E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH2-1O2 = C3H51-2,3OOH 1.125E+11 0.00 2.440E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-2O2 = C3H51-2,3OOH 9.000E+11 0.00 2.940E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BOZZELLI AND PITZ, 1993 +C3H51-2,3OOH = AC3H5OOH+HO2 2.560E+13 -0.49 1.777E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6OOH1-3O2 = C3H52-1,3OOH 6.000E+11 0.00 2.685E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BOZZELLI AND PITZ, 1993 +C3H52-1,3OOH = AC3H5OOH+HO2 1.150E+14 -0.63 1.725E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3KET12 = CH3CHO+HCO+OH 9.450E+15 0.00 4.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3KET13 = CH2O+CH2CHO+OH 1.000E+16 0.00 4.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH2O2H = CH2O+CH3CO+OH 1.000E+16 0.00 4.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H5O+OH = AC3H5OOH 2.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H5O = C2H3CHO+H 1.000E+14 0.00 2.910E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H3+CH2O = C3H5O 1.5E+11 0.0 10600.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ACETALDEHYDE ANALOG +C3H5O+O2 = C2H3CHO+HO2 1.000E+12 0.00 6.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C2H3OOH = CH2CHO+OH 8.400E+14 0.00 4.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FLOWERS, M. C., +//J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) +C3H6O1-2 = C2H4+CH2O 6.000E+14 0.00 6.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+OH = CH2O+C2H3+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+H = CH2O+C2H3+H2 2.630E+07 2.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+O = CH2O+C2H3+OH 8.430E+13 0.00 5.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+HO2 = CH2O+C2H3+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+CH3O2 = CH2O+C2H3+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C3H6O1-2+CH3 = CH2O+C2H3+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +C3H6O1-3 = C2H4+CH2O 6.000E+14 0.00 6.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+OH = CH2O+C2H3+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+O = CH2O+C2H3+OH 8.430E+13 0.00 5.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+H = CH2O+C2H3+H2 2.630E+07 2.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+CH3O2 = CH2O+C2H3+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+HO2 = CH2O+C2H3+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C3H6O1-3+CH3 = CH2O+C2H3+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2 = C3H6+HO2 1.015E+43 -9.41 4.149E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2 = C3H6+HO2 5.044E+38 -8.11 4.049E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9+H = C4H10 3.610E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9+H = C4H10 3.610E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+O2 = PC4H9+HO2 6.000E+13 0.00 5.234E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+O2 = SC4H9+HO2 4.000E+13 0.00 4.980E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C4H10+C3H5-A = PC4H9+C3H6 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C4H10+C3H5-A = SC4H9+C3H6 3.160E+11 0.00 1.640E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C4H10+C2H5 = PC4H9+C2H6 1.580E+11 0.00 1.230E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND EDELSON, D., +//INT. J. CHEM. KINET. 7, 479 (1975) +C4H10+C2H5 = SC4H9+C2H6 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//SUNDARAM, K. M. AND FROMENT, G. F., I. +//AND E. C. FUNDAMENTALS 17, 174 (1978) +C4H10+C2H3 = PC4H9+C2H4 1.000E+12 0.00 1.800E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//SUNDARAM, K. M. AND FROMENT, G. F., I. +//AND E. C. FUNDAMENTALS 17, 174 (1978) +C4H10+C2H3 = SC4H9+C2H4 8.000E+11 0.00 1.680E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+CH3 = PC4H9+CH4 9.040E-01 3.65 7.154E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+CH3 = SC4H9+CH4 3.020E+00 3.46 5.481E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+H = PC4H9+H2 1.880E+05 2.75 6.280E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+H = SC4H9+H2 2.600E+06 2.40 4.471E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+OH = PC4H9+H2O 1.054E+10 0.97 1.586E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H10+OH = SC4H9+H2O 9.340E+07 1.61 -3.500E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//MICHAEL, KEIL AND KLEM, +//INT. J. CHEM. KIN. 15, 705 (1983) +C4H10+O = PC4H9+OH 1.130E+14 0.00 7.850E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//MICHAEL, KEIL AND KLEM, +//INT. J. CHEM. KIN. 15, 705 (1983) +C4H10+O = SC4H9+OH 5.620E+13 0.00 5.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +C4H10+HO2 = PC4H9+H2O2 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +C4H10+HO2 = SC4H9+H2O2 1.176E+05 2.50 1.486E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FRED DRYER ESTIMATE +C4H10+CH3O = PC4H9+CH3OH 3.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FRED DRYER ESTIMATE +C4H10+CH3O = SC4H9+CH3OH 6.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3O +C4H10+C2H5O = PC4H9+C2H5OH 3.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3O +C4H10+C2H5O = SC4H9+C2H5OH 6.000E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +C4H10+PC4H9 = SC4H9+C4H10 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +C4H10+CH3CO3 = PC4H9+CH3CO3H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +C4H10+CH3CO3 = SC4H9+CH3CO3H 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH RH + RO2 --> R + RO2H +C4H10+O2CHO = PC4H9+HO2CHO 1.680E+13 0.00 2.044E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH RH + RO2 --> R + RO2H +C4H10+O2CHO = SC4H9+HO2CHO 1.120E+13 0.00 1.769E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +CH3O2+C4H10 = CH3O2H+PC4H9 8.100E+04 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.2) +CH3O2+C4H10 = CH3O2H+SC4H9 1.176E+05 2.50 1.486E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +C2H5O2+C4H10 = C2H5O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +C2H5O2+C4H10 = C2H5O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +NC3H7O2+C4H10 = NC3H7O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +NC3H7O2+C4H10 = NC3H7O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC3H7O2+C4H10 = IC3H7O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC3H7O2+C4H10 = IC3H7O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +PC4H9O2+C3H8 = PC4H9O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., REACTION KINETICS, +//VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +PC4H9O2+C3H8 = PC4H9O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +PC4H9O2+C4H10 = PC4H9O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +PC4H9O2+C4H10 = PC4H9O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +SC4H9O2+C3H8 = SC4H9O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., REACTION KINETICS, +//VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 +SC4H9O2+C3H8 = SC4H9O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +SC4H9O2+C4H10 = SC4H9O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +SC4H9O2+C4H10 = SC4H9O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+C2H4 = PC4H9 1.320E+04 2.48 6.130E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6+CH3 = SC4H9 1.760E+04 2.48 6.130E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-1+H = PC4H9 2.500E+11 0.51 2.620E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-2+H = SC4H9 2.500E+11 0.51 2.620E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-1+H = SC4H9 4.240E+11 0.51 1.230E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +PC4H9+O2 = C4H8-1+HO2 2.000E-18 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +SC4H9+O2 = C4H8-1+HO2 2.000E-18 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +SC4H9+O2 = C4H8-2+HO2 2.000E-18 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +C2H3+C2H5 = C4H8-1 9.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +H+C4H71-3 = C4H8-1 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+O2 = C4H71-3+HO2 2.000E+13 0.00 3.719E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+H = C4H71-1+H2 7.810E+05 2.50 1.229E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+H = C4H71-2+H2 3.900E+05 2.50 5.821E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+H = C4H71-3+H2 3.376E+05 2.36 2.070E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+H = C4H71-4+H2 6.651E+05 2.54 6.756E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+OH = C4H71-1+H2O 2.140E+06 2.00 2.778E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+OH = C4H71-2+H2O 2.220E+06 2.00 1.451E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+OH = C4H71-3+H2O 2.764E+04 2.64 -1.919E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+OH = C4H71-4+H2O 5.270E+09 0.97 1.586E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3 = C4H71-3+CH4 3.690E+00 3.31 4.002E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3 = C4H71-4+CH4 4.520E-01 3.65 7.154E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+HO2 = C4H71-3+H2O2 4.820E+03 2.55 1.053E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+HO2 = C4H71-4+H2O2 2.380E+03 2.55 1.649E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3O2 = C4H71-3+CH3O2H 4.820E+03 2.55 1.053E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3O2 = C4H71-4+CH3O2H 2.380E+03 2.55 1.649E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3O = C4H71-3+CH3OH 4.000E+01 2.90 8.609E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-1+CH3O = C4H71-4+CH3OH 2.170E+11 0.00 6.458E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//DECHAUX, J.C., OXID. COMM. 2, 95 (1981) +C4H8-1+CH3CO3 = C4H71-3+CH3CO3H 1.000E+11 0.00 8.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C4H8-1+C3H5-A = C4H71-3+C3H6 7.900E+10 0.00 1.240E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND EDELSON, D., +//INT. J. CHEM. KINET. 7, 479 (1975) +C4H71-3+C4H71-3 = C4H8-1+C4H6 1.6E+12 0.0 0.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+C2H5O2 = C4H71-3+C2H5O2H 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+NC3H7O2 = C4H71-3+NC3H7O2H 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+IC3H7O2 = C4H71-3+IC3H7O2H 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+PC4H9O2 = C4H71-3+PC4H9O2H 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+SC4H9O2 = C4H71-3+SC4H9O2H 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +C4H8-1+CH3O2 = C4H8O1-2+CH3O 1.000E+12 0.00 1.434E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA AND SHAW, 1980, PARALLEL +H+C4H71-3 = C4H8-2 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+O2 = C4H71-3+HO2 4.000E+13 0.00 3.939E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+H = C4H71-3+H2 3.460E+05 2.50 2.492E+03 0.0 0.0 0.0 +//REV/ 6.428E+06 1.99 1.966E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+OH = C4H71-3+H2O 6.240E+06 2.00 -2.980E+02 0.0 0.0 0.0 +//REV/ 5.019E+08 1.49 3.202E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+CH3 = C4H71-3+CH4 4.420E+00 3.50 5.675E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+HO2 = C4H71-3+H2O2 1.928E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+CH3O2 = C4H71-3+CH3O2H 1.928E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H8-2+CH3O = C4H71-3+CH3OH 1.800E+01 2.95 1.199E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TWICE RATE OF C3H6+HO2 +C4H8-2+C2H5O2 = C4H71-3+C2H5O2H 3.200E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TWICE RATE OF C3H6+HO2 +C4H8-2+NC3H7O2 = C4H71-3+NC3H7O2H 3.200E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TWICE RATE OF C3H6+HO2 +C4H8-2+IC3H7O2 = C4H71-3+IC3H7O2H 3.200E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TWICE RATE OF C3H6+HO2 +C4H8-2+PC4H9O2 = C4H71-3+PC4H9O2H 3.200E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TWICE RATE OF C3H6+HO2 +C4H8-2+SC4H9O2 = C4H71-3+SC4H9O2H 3.200E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C4H8-1+HO2 = C4H8O1-2+OH 1.000E+12 0.00 1.434E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +C4H8-2+HO2 = C4H8O2-3+OH 5.620E+11 0.00 1.231E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +C4H8-2+CH3O2 = C4H8O2-3+CH3O 5.620E+11 0.00 1.231E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TULLY, PRIVATE COMMUNICATION, 1986. +C4H8-1+OH = C4H8OH-1 4.750E+12 0.00 -7.820E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TULLY, PRIVATE COMMUNICATION, 1986. +C4H8-2+OH = C4H8OH-2 4.750E+12 0.00 -7.820E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OH-1+O2 = C4H8OH-1O2 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OH-2+O2 = C4H8OH-2O2 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO PROPENE +C4H8OH-1O2 = C2H5CHO+CH2O+OH 1.000E+16 0.00 2.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO PROPENE +C4H8OH-2O2 = OH+CH3CHO+CH3CHO 1.000E+16 0.00 2.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H2+C2H5 = C4H71-1 2.000E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H4-A+CH3 = C4H71-2 2.000E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H4+C2H3 = C4H71-4 2.000E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H4-P+CH3 = C4H72-2 1.0E+11 0.0 7800.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +C4H6+H = C4H71-3 4.0E+13 0.0 1300.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H71-3+C2H5 = C4H8-1+C2H4 2.590E+12 0.00 -1.310E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H71-3+CH3O = C4H8-1+CH2O 2.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H71-3+O = C2H3CHO+CH3 6.030E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H71-3+HO2 = C4H7O+OH 9.640E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C4H71-3+CH3O2 = C4H7O+CH3O 9.640E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//EDELSON AND ALLARA, 1980 +C3H5-A+C4H71-3 = C3H6+C4H6 6.310E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BALDWIN, BENNETT, AND WALKER, +//JCS FARADAY I, 76, 2396 (1980) +C4H71-3+O2 = C4H6+HO2 1.000E+09 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA, D. L. AND SHAW, R., +//J. PHYS. CHEM. REF. DATA 9, 523 (1980) +H+C4H71-3 = C4H6+H2 3.160E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//EDELSON AND ALLARA, 1980 +C2H5+C4H71-3 = C4H6+C2H6 3.980E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//EDELSON AND ALLARA, 1980 +C2H3+C4H71-3 = C2H4+C4H6 3.980E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3O2+CH3 +C4H71-3+C2H5O2 = C4H7O+C2H5O 3.800E+12 0.00 -1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3O2+CH3 +IC3H7O2+C4H71-3 = IC3H7O+C4H7O 3.800E+12 0.00 -1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3O2+CH3 +NC3H7O2+C4H71-3 = NC3H7O+C4H7O 3.800E+12 0.00 -1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION +C4H7O = CH3CHO+C2H3 7.940E+14 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION +C4H7O = C2H3CHO+CH3 7.940E+14 0.00 1.900E+04 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6 = C4H5-I+H 5.70E+36 -6.27 112353. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6 = C4H5-N+H 5.30E+44 -8.62 123608. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6 = C4H4+H2 2.50E+15 0.0 94700.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+H = C4H5-N+H2 1.33E+06 2.53 12240.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+H = C4H5-I+H2 6.65E+05 2.53 9240.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+H = C3H4-P+CH3 2.00E+12 0.0 7000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+H = C3H4-A+CH3 2.00E+12 0.0 7000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+O = C4H5-N+OH 0.75E+07 1.900 3740.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+O = C4H5-I+OH 0.75E+07 1.900 3740.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+O = CH3CHCHCO+H 1.5E+08 1.45 -860.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+O = CH2CHCHCHO+H 4.5E+08 1.45 -860.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+OH = C4H5-N+H2O 6.20E+06 2.0 3430.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+OH = C4H5-I+H2O 3.10E+06 2.0 430.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+HO2 = C4H6O25+OH 1.20E+12 0.0 14000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+HO2 = C2H3CHOCH2+OH 4.80E+12 0.0 14000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+CH3 = C4H5-N+CH4 2.00E+14 0.0 22800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+CH3 = C4H5-I+CH4 1.00E+14 0.0 19800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C2H3 = C4H5-N+C2H4 5.00E+13 0.0 22800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C2H3 = C4H5-I+C2H4 2.50E+13 0.0 19800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C3H3 = C4H5-N+C3H4-A 1.00E+13 0.0 22500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C3H3 = C4H5-I+C3H4-A 0.50E+13 0.0 19500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C3H5-A = C4H5-N+C3H6 1.00E+13 0.0 22500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6+C3H5-A = C4H5-I+C3H6 0.50E+13 0.0 19500.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C4H6+C2H3 = C6H6+H2+H 5.62E+11 0.0 3240. + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N = C4H5-I 1.5E+67 -16.89 59100. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+H = C4H5-I+H 3.1E+26 -3.35 17423. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+H = C4H4+H2 1.5E+13 0.00 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+OH = C4H4+H2O 2.0E+12 0.00 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+HCO = C4H6+CO 5.00E+12 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+H2O2 = C4H6+HO2 1.21E+10 0.0 -596. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+HO2 = C4H6+O2 6.00E+11 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+O2 = CH2CHCHCHO+O 3.00E+11 0.29 11. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-N+O2 = HCO+C2H3CHO 9.20E+16 -1.39 1010. 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C4H5-N+C2H2 = C6H6+H 1.60E+16 -1.33 5400. +//C4H5-N+C2H3 = C6H6+H2 1.84E-13 7.07 -3611. +//C4H5-N+C4H4 = C6H5C2H3+H 3.160E+11 0.0 600. + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+H = C4H4+H2 3.0E+13 0.00 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+H = C3H3+CH3 2.00E+13 0.0 2000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+OH = C4H4+H2O 4.0E+12 0.00 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+HCO = C4H6+CO 5.00E+12 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+HO2 = C4H6+O2 6.000E+11 0.00 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+H2O2 = C4H6+HO2 1.21E+10 0.000 -596. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-I+O2 = CH2CO+CH2CHO 2.16E+10 0.00 2500. 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C4H5-I+C4H4 = C6H5C2H3+H 5.000E+14 0.0 25000. + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-2 = C4H5-I 1.5E+67 -16.89 59100. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-2+H = C4H5-I+H 3.1E+26 -3.35 17423. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-2+HO2 = OH+C2H2+CH3CO 8.00E+11 0.0 0. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H5-2+O2 = CH3CO+CH2CO 2.16E+10 0.00 2500. 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C4H5-2+C2H2 = C6H6+H 5.00E+14 0.00 25000.0//ESTIMATED +//C4H5-2+C2H4 = C5H6+CH3 5.00E+14 0.000 25000.0//ESTIMATED +//C4H5-2+C4H4 = C6H5C2H3+H 5.00E+14 0.0 25000. //ESTIMATED + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612 = C4H5-I+H 4.20E+15 0.0 92600.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+H = C4H6+H 2.00E+13 0.0 4000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+H = C4H5-I+H2 1.70E+05 2.5 2490.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+H = C3H4-A+CH3 2.00E+13 0.0 2000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+H = C3H4-P+CH3 2.00E+13 0.0 2000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+CH3 = C4H5-I+CH4 7.00E+13 0.0 18500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+O = CH2CO+C2H4 1.20E+08 1.65 327.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+O = C4H5-I+OH 1.80E+11 0.70 5880.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612+OH = C4H5-I+H2O 3.10E+06 2.00 -298.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H612 = C4H6 3.00E+13 0.0 65000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2 = C4H6 3.00E+13 0.00 65000.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2 = C4H612 3.00E+13 0.00 67000.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2+H = C4H612+H 2.00E+13 0.0 4000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2+H = C4H5-2+H2 3.40E+05 2.5 2490.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2+H = CH3+C3H4-P 2.60E+5 2.500 1000.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2 = H+C4H5-2 5.00E+15 0.00 87300.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6-2+CH3 = C4H5-2+CH4 1.40E+14 0.0 18500.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C2H3CHOCH2 = C4H6O23 2.00E+14 0.0 50600.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6O23 = CH3CHCHCHO 1.95E+13 0.0 49400.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6O23 = C2H4+CH2CO 5.75E+15 0.0 69300.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6O23 = C2H2+C2H4O1-2 1.00E+16 0.0 75800.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H6O25 = C4H4O+H2 5.30E+12 0.0 48500.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4O = CO+C3H4-P 1.78E+15 0.0 77500.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4O = C2H2+CH2CO 5.01E+14 0.0 77500.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO = C3H6+CO 3.90E+14 0.0 69000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+H = CH2CHCHCHO+H2 1.70E+5 2.5 2490.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+H = CH3CHCHCO+H2 1.00E+5 2.5 2490.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+H = CH3+C2H3CHO 4.00E+21 -2.390 11180.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+H = C3H6+HCO 4.00E+21 -2.390 11180.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+CH3 = CH2CHCHCHO+CH4 2.10E+00 3.50 5675.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+CH3 = CH3CHCHCO+CH4 1.10E+00 3.50 5675.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+C2H3 = CH2CHCHCHO+C2H4 2.210E+00 3.50 4682.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCHO+C2H3 = CH3CHCHCO+C2H4 1.110E+00 3.50 4682.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCO = C3H5-S+CO 1.00E14 0.0 30000.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH3CHCHCO+H = CH3CHCHCHO 1.00E+14 0.0 00.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH2CHCHCHO = C3H5-A+CO 1.00E14 0.0 25000.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +CH2CHCHCHO+H = CH3CHCHCHO 1.00E+14 0.0 00.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H2+H = C6H3 1.10E+30 -4.92 10800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H3+H = C4H2+C2H2 2.80E+23 -2.55 10780.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H3+H = L-C6H4 3.40E+43 -9.01 12120.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H3+H = C6H2+H2 3.00E+13 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H3+OH = C6H2+H2O 4.00E+12 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C6H3+O2 => CO+C3H2+HCCO 5.00E+11 0.00 0.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//L-C6H4+H = C6H5 1.70E+78 -19.72 31400. + +//LASKIN ET AL. IJCK 32 589-614 2000 +L-C6H4+H = C-C6H4+H 1.40E+54 -11.70 34500. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +L-C6H4+H = C6H3+H2 1.33E+06 2.53 9240.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +L-C6H4+OH = C6H3+H2O 3.10E+06 2.0 430.0 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C-C6H4+H = C6H5 2.40E+60 -13.66 29500. + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+H = C4H5-N 1.30E+51 -11.92 16500. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+H = C4H5-I 4.90E+51 -11.92 17700. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+H = C4H3-N+H2 6.65E+05 2.53 12240.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+H = C4H3-I+H2 3.33E+05 2.53 9240.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+OH = C4H3-N+H2O 3.10E+07 2.0 3430.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+OH = C4H3-I+H2O 1.55E+07 2.0 430.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+O = C3H3+HCO 6.0E+08 1.45 -860.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H4+C2H = L-C6H4+H 1.20E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N = C4H3-I 4.10E+43 -9.49 53000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+H = C4H3-I+H 2.50E+20 -1.67 10800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+H = C2H2+H2CC 6.30E+25 -3.34 10014.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+H = C4H4 2.00E+47 -10.26 13070.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+H = C4H2+H2 3.00E+13 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+OH = C4H2+H2O 2.00E+12 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+C2H2 = L-C6H4+H 2.50E+14 -0.56 10600. 0.0 0.0 0.0 + +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//LASKIN ET AL. IJCK 32 589-614 2000 +//C4H3-N+C2H2 = C6H5 9.60E+70 -17.77 31300. + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-N+C2H2 = C-C6H4+H 6.90E+46 -10.01 30100. 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-I+H = C2H2+H2CC 2.80E+23 -2.55 10780.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-I+H = C4H4 3.40E+43 -9.01 12120.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-I+H = C4H2+H2 6.00E+13 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-I+OH = C4H2+H2O 4.00E+12 0.00 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H3-I+O2 = HCCO+CH2CO 7.86E+16 -1.80 0.0 0.0 0.0 0.0 + +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +C4H3-I+CH2 = C3H4-A+C2H 2.0E+13 0.0 0.0 0.0 0.0 0.0 + +//ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) +//////////UNCOMMENT WHEN MECH USED AS BASE FOR AROMATIC MECH//////////////////// +//C4H3-I+CH3 = C5H6 1.0E+12 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+H = C4H3-N 1.10E+42 -8.72 15300.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+H = C4H3-I 1.10E+30 -4.92 10800.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+O = C3H2+CO 2.70E+13 0.0 1720.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+OH = H2C4O+H 6.60E+12 0.0 -410.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+C2H = C6H2+H 9.60E+13 0.0 0.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +C4H2+C2H = C6H3 4.50E+37 -7.68 7100.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2C4O+H = C2H2+HCCO 5.00E+13 0.0 3000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2C4O+OH = CH2CO+HCCO 1.00E+07 2.0 2000.0 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2CC+H = C2H2+H 1.000E+14 0.00 0.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2CC+OH = CH2CO+H 2.000E+13 0.00 0.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2CC+O2 = HCO+HCO 1.000E+13 0.00 0.00 0.0 0.0 0.0 + +//LASKIN ET AL. IJCK 32 589-614 2000 +H2CC+C2H4 = C4H6 1.00E+12 0.0 0.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+OH = CH2O+C3H5-A+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+H = CH2O+C3H5-A+H2 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+O = CH2O+C3H5-A+OH 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+HO2 = CH2O+C3H5-A+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+CH3O2 = CH2O+C3H5-A+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-2+CH3 = CH2O+C3H5-A+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+OH = CH2O+C3H5-A+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+H = CH2O+C3H5-A+H2 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+O = CH2O+C3H5-A+OH 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+HO2 = CH2O+C3H5-A+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+CH3O2 = CH2O+C3H5-A+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-3+CH3 = CH2O+C3H5-A+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+OH = CH2O+C3H5-A+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+H = CH2O+C3H5-A+H2 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+O = CH2O+C3H5-A+OH 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+HO2 = CH2O+C3H5-A+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+CH3O2 = CH2O+C3H5-A+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O1-4+CH3 = CH2O+C3H5-A+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+OH = CH2O+C3H5-A+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+H = CH2O+C3H5-A+H2 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+O = CH2O+C3H5-A+OH 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+HO2 = CH2O+C3H5-A+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+CH3O2 = CH2O+C3H5-A+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8O2-3+CH3 = CH2O+C3H5-A+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9+O2 = PC4H9O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9+O2 = SC4H9O2 7.540E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH2O+HO2 +SC4H9O2+CH2O = SC4H9O2H+HCO 5.600E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +SC4H9O2+CH3CHO = SC4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+HO2 = SC4H9O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+PC4H9 = IC3H7O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+SC4H9 = IC3H7O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+PC4H9 = NC3H7O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+SC4H9 = NC3H7O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+SC4H9O2 = O2+SC4H9O+SC4H9O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+NC3H7O2 = SC4H9O+NC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+IC3H7O2 = SC4H9O+IC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+C2H5O2 = SC4H9O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+CH3O2 = SC4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+CH3CO3 = SC4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +PC4H9O2+HO2 = PC4H9O+OH+O2 1.400E-14 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +SC4H9O2+HO2 = SC4H9O+OH+O2 1.400E-14 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +H2+PC4H9O2 = H+PC4H9O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +H2+SC4H9O2 = H+SC4H9O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C2H6+PC4H9O2 = C2H5+PC4H9O2H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +C2H6+SC4H9O2 = C2H5+SC4H9O2H 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +PC4H9O2+C2H5CHO = PC4H9O2H+C2H5CO 2.000E+11 0.00 9.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +SC4H9O2+C2H5CHO = SC4H9O2H+C2H5CO 2.000E+11 0.00 9.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+CH3 = SC4H9O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+C2H5 = SC4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+IC3H7 = SC4H9O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+NC3H7 = SC4H9O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+PC4H9 = SC4H9O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+SC4H9 = SC4H9O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+C3H5-A = SC4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH2O+HO2 +PC4H9O2+CH2O = PC4H9O2H+HCO 5.600E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +PC4H9O2+CH3CHO = PC4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +// TSANG, JPC REF. DATA, 16:471 (1987) +PC4H9O2+HO2 = PC4H9O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+PC4H9O2 = C3H5-A+PC4H9O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +C3H6+SC4H9O2 = C3H5-A+SC4H9O2H 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H4+HO2 +C2H4+PC4H9O2 = C2H3+PC4H9O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H4+HO2 +C2H4+SC4H9O2 = C2H3+SC4H9O2H 1.130E+13 0.00 3.043E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3OH+HO2 +CH3OH+PC4H9O2 = CH2OH+PC4H9O2H 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH3OH+HO2 +CH3OH+SC4H9O2 = CH2OH+SC4H9O2H 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +C2H3CHO+PC4H9O2 = C2H3CO+PC4H9O2H 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +C2H3CHO+SC4H9O2 = C2H3CO+SC4H9O2H 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH4+HO2 +CH4+PC4H9O2 = CH3+PC4H9O2H 1.120E+13 0.00 2.464E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO CH4+HO2 +CH4+SC4H9O2 = CH3+SC4H9O2H 1.120E+13 0.00 2.464E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H71-3+PC4H9O2 = C4H7O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H71-3+SC4H9O2 = C4H7O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO H2O2+CH3O2=HO2+CH3O2H +H2O2+PC4H9O2 = HO2+PC4H9O2H 2.400E+12 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO H2O2+CH3O2=HO2+CH3O2H +H2O2+SC4H9O2 = HO2+SC4H9O2H 2.400E+12 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+PC4H9O2 = O2+PC4H9O+PC4H9O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+SC4H9O2 = PC4H9O+SC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+NC3H7O2 = PC4H9O+NC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+IC3H7O2 = PC4H9O+IC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+C2H5O2 = PC4H9O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+CH3O2 = PC4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+CH3CO3 = PC4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+CH3 = PC4H9O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+C2H5 = PC4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+IC3H7 = PC4H9O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+NC3H7 = PC4H9O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+PC4H9 = PC4H9O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+SC4H9 = PC4H9O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+C3H5-A = PC4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9+HO2 = PC4H9O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9+HO2 = SC4H9O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2+PC4H9 = CH3O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2+SC4H9 = CH3O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2H = PC4H9O+OH 1.500E+16 0.00 4.250E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2H = SC4H9O+OH 9.450E+15 0.00 4.160E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7+CH2O = PC4H9O 5.000E+10 0.00 3.457E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3+C2H5CHO = SC4H9O 5.000E+10 0.00 9.043E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5+CH3CHO = SC4H9O 3.330E+10 0.00 6.397E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2 = C4H8OOH1-2 2.000E+11 0.00 2.685E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2 = C4H8OOH1-3 2.500E+10 0.00 2.085E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2 = C4H8OOH1-4 4.688E+09 0.00 2.235E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2 = C4H8OOH2-1 3.000E+11 0.00 2.940E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2 = C4H8OOH2-3 2.000E+11 0.00 2.685E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2 = C4H8OOH2-4 3.750E+10 0.00 2.440E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2 = C4H8-1+HO2 5.044E+38 -8.11 4.049E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2 = C4H8-1+HO2 5.075E+42 -9.41 4.149E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2 = C4H8-2+HO2 5.044E+38 -8.11 4.049E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-1+HO2 = C4H8OOH1-2 1.000E+11 0.00 1.100E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-1+HO2 = C4H8OOH2-1 1.000E+11 0.00 1.175E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8-2+HO2 = C4H8OOH2-3 1.000E+11 0.00 1.175E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-2 = C4H8O1-2+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-3 = C4H8O1-3+OH 7.500E+10 0.00 1.525E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-4 = C4H8O1-4+OH 9.375E+09 0.00 6.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-1 = C4H8O1-2+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-3 = C4H8O2-3+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-4 = C4H8O1-3+OH 7.500E+10 0.00 1.525E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-1 = NC3H7CHO+OH 9.000E+14 0.00 1.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-2 = C2H5COCH3+OH 9.000E+14 0.00 1.500E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-3 = OH+CH2O+C3H6 6.635E+13 -0.16 2.990E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-4 = OH+CH3CHO+C2H4 1.945E+18 -1.63 2.679E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-2+O2 = C4H8OOH1-2O2 7.540E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-3+O2 = C4H8OOH1-3O2 7.540E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-4+O2 = C4H8OOH1-4O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-1+O2 = C4H8OOH2-1O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-3+O2 = C4H8OOH2-3O2 7.540E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-4+O2 = C4H8OOH2-4O2 4.520E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-2O2 = NC4KET12+OH 2.000E+11 0.00 2.640E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-3O2 = NC4KET13+OH 2.500E+10 0.00 2.140E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH1-4O2 = NC4KET14+OH 3.125E+09 0.00 1.935E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-1O2 = NC4KET21+OH 1.000E+11 0.00 2.385E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-3O2 = NC4KET23+OH 1.000E+11 0.00 2.385E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C4H8OOH2-4O2 = NC4KET24+OH 1.250E+10 0.00 1.785E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET12 = C2H5CHO+HCO+OH 1.050E+16 0.00 4.160E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET13 = CH3CHO+CH2CHO+OH 1.050E+16 0.00 4.160E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET14 = CH2CH2CHO+CH2O+OH 1.500E+16 0.00 4.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET21 = CH2O+C2H5CO+OH 1.500E+16 0.00 4.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET23 = CH3CHO+CH3CO+OH 1.050E+16 0.00 4.160E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC4KET24 = CH2O+CH3COCH2+OH 1.500E+16 0.00 4.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+OH = CH2CH2COCH3+H2O 7.550E+09 0.97 1.586E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+OH = CH3CHCOCH3+H2O 8.450E+11 0.00 -2.280E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+OH = C2H5COCH2+H2O 5.100E+11 0.00 1.192E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+HO2 = CH2CH2COCH3+H2O2 2.380E+04 2.55 1.649E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+HO2 = CH3CHCOCH3+H2O2 2.000E+11 0.00 8.698E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+HO2 = C2H5COCH2+H2O2 2.380E+04 2.55 1.469E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O = CH2CH2COCH3+OH 2.250E+13 0.00 7.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O = CH3CHCOCH3+OH 3.070E+13 0.00 3.400E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O = C2H5COCH2+OH 5.000E+12 0.00 5.962E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+H = CH2CH2COCH3+H2 9.160E+06 2.00 7.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+H = CH3CHCOCH3+H2 4.460E+06 2.00 3.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+H = C2H5COCH2+H2 9.300E+12 0.00 6.357E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O2 = CH2CH2COCH3+HO2 2.050E+13 0.00 5.131E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O2 = CH3CHCOCH3+HO2 1.550E+13 0.00 4.197E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+O2 = C2H5COCH2+HO2 2.050E+13 0.00 4.915E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3 = CH2CH2COCH3+CH4 3.190E+01 3.17 7.172E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3 = CH3CHCOCH3+CH4 1.740E+00 3.46 3.680E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3 = C2H5COCH2+CH4 1.620E+11 0.00 9.630E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O = CH2CH2COCH3+CH3OH 2.170E+11 0.00 6.460E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O = CH3CHCOCH3+CH3OH 1.450E+11 0.00 2.771E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O = C2H5COCH2+CH3OH 2.170E+11 0.00 4.660E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O2 = CH2CH2COCH3+CH3O2H 3.010E+12 0.00 1.938E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O2 = CH3CHCOCH3+CH3O2H 2.000E+12 0.00 1.525E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+CH3O2 = C2H5COCH2+CH3O2H 3.010E+12 0.00 1.758E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H3 = CH2CH2COCH3+C2H4 5.000E+11 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H3 = CH3CHCOCH3+C2H4 3.000E+11 0.00 3.400E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H3 = C2H5COCH2+C2H4 6.150E+10 0.00 4.278E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H5 = CH2CH2COCH3+C2H6 5.000E+10 0.00 1.340E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H5 = CH3CHCOCH3+C2H6 3.000E+10 0.00 8.600E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH3+C2H5 = C2H5COCH2+C2H6 5.000E+10 0.00 1.160E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3CHCOCH3+O2 = CH3CHOOCOCH3 1.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3CHOOCOCH3 = CH2CHOOHCOCH3 8.900E+12 0.00 2.970E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H3COCH3+HO2 = CH2CHOOHCOCH3 7.000E+10 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CH2CHO = C2H4+HCO 3.127E+13 -0.52 2.459E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH2CH2COCH3 = C2H4+CH3CO 1.000E+14 0.00 1.800E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C2H5COCH2 = CH2CO+C2H5 1.000E+14 0.00 3.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H6CHO + X --> PRODUCTS +C2H3COCH3+H = CH3CHCOCH3 5.000E+12 0.00 1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H6CHO + X --> PRODUCTS +CH3CHCO+CH3 = CH3CHCOCH3 1.230E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+O2 = NC3H7CO+HO2 1.200E+05 2.50 3.756E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+OH = NC3H7CO+H2O 2.000E+06 1.80 -1.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+H = NC3H7CO+H2 4.140E+09 1.12 2.320E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+O = NC3H7CO+OH 5.940E+12 0.00 1.868E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//HALF OF CH2O+HO2 +NC3H7CHO+HO2 = NC3H7CO+H2O2 4.090E+04 2.50 1.020E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+CH3 = NC3H7CO+CH4 2.890E-03 4.62 3.210E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +NC3H7CHO+CH3O = NC3H7CO+CH3OH 1.000E+12 0.00 3.300E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +NC3H7CHO+CH3O2 = NC3H7CO+CH3O2H 4.090E+04 2.50 1.020E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+OH = C3H6CHO-1+H2O 5.280E+09 0.97 1.586E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+OH = C3H6CHO-2+H2O 4.680E+07 1.61 -3.500E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+OH = C3H6CHO-3+H2O 5.520E+02 3.12 -1.176E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+HO2 = C3H6CHO-1+H2O2 2.379E+04 2.55 1.649E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+HO2 = C3H6CHO-2+H2O2 9.640E+03 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+HO2 = C3H6CHO-3+H2O2 3.440E+12 0.05 1.788E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+CH3O2 = C3H6CHO-1+CH3O2H 2.379E+04 2.55 1.649E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+CH3O2 = C3H6CHO-2+CH3O2H 9.640E+03 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +NC3H7CHO+CH3O2 = C3H6CHO-3+CH3O2H 3.440E+12 0.05 1.788E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7CO = NC3H7+CO 1.000E+11 0.00 9.600E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H6CHO-1 = C2H4+CH2CHO 7.400E+11 0.00 2.197E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHCO+H = C3H6CHO-3 5.000E+12 0.00 1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3CHO+CH3 = C3H6CHO-3 1.230E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +SC3H5CHO+H = C3H6CHO-2 5.000E+12 0.00 2.900E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H6+HCO = C3H6CHO-2 1.000E+11 0.00 6.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHCO+OH = NC3H7+CO2 3.730E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHCO+H = NC3H7+CO 4.400E+12 0.00 1.459E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H5CHCO+O = C3H6+CO2 3.200E+12 0.00 -4.370E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH ACETALDEHYDE +SC3H5CHO+OH = SC3H5CO+H2O 2.690E+10 0.76 -3.400E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +SC3H5CO = C3H5-S+CO 8.600E+15 0.00 2.300E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX +SC3H5CHO+HO2 = SC3H5CO+H2O2 1.000E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX +SC3H5CHO+CH3 = SC3H5CO+CH4 3.980E+12 0.00 8.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX +SC3H5CHO+O = SC3H5CO+OH 7.180E+12 0.00 1.389E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX +SC3H5CHO+O2 = SC3H5CO+HO2 4.000E+13 0.00 3.760E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH IC3H5CHO + X --> IC3H5CO + HX +SC3H5CHO+H = SC3H5CO+H2 2.600E+12 0.00 2.600E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+OH = CH3CHO+CH3CO 1.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+OH = CH2CO+C2H3+H2O 5.100E+11 0.00 1.192E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+HO2 = CH2CHO+CH3CO+OH 6.030E+09 0.00 7.949E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+HO2 = CH2CO+C2H3+H2O2 8.500E+12 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+CH3O2 = CH2CHO+CH3CO+CH3O 3.970E+11 0.00 1.705E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3COCH3+CH3O2 = CH2CO+C2H3+CH3O2H 3.010E+12 0.00 1.758E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHLSCHLAEGER ET AL. +//J. PHYS. CHEM. A 2004, 108:4247-4253 +IC4H10 = TC4H9+H 2.510E+98 -23.81 1.453E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//OEHLSCHLAEGER ET AL. +//J. PHYS. CHEM. A 2004, 108:4247-4253 +IC4H10 = IC4H9+H 9.850E+95 -23.11 1.476E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG 90 +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE +//J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) +IC4H10+H = TC4H9+H2 1.810E+06 2.54 6.756E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG 90 +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE +//J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) +IC4H10+H = IC4H9+H2 6.020E+05 2.40 2.583E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG 90 +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE +//J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) +IC4H10+CH3 = TC4H9+CH4 1.360E+00 3.65 7.154E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG 90 +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 4. ISOBUTANE +//J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) +IC4H10+CH3 = IC4H9+CH4 9.040E-01 3.46 4.598E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TULLY, F.P., GOLDSMITH, J.E.M., AND DROEGE, A.T., +//J. PHYS. CHEM., 90, 5932 (1986) +IC4H10+OH = TC4H9+H2O 5.730E+10 0.51 6.300E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TULLY, F.P., GOLDSMITH, J.E.M., AND DROEGE, A.T., +//J. PHYS. CHEM., 90, 5932 (1986) +IC4H10+OH = IC4H9+H2O 2.290E+08 1.53 7.760E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ALLARA AND SHAW ANALOG. +IC4H10+C2H5 = IC4H9+C2H6 1.510E+12 0.00 1.040E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM ISOBUTYL RATE +IC4H10+C2H5 = TC4H9+C2H6 1.000E+11 0.00 7.900E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +IC4H10+HO2 = IC4H9+H2O2 1.215E+05 2.50 1.669E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +IC4H10+HO2 = TC4H9+H2O2 1.500E+04 2.50 1.226E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO TSANG 90 AND COHEN DATA +//ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +IC4H10+O = TC4H9+OH 1.968E+05 2.40 1.150E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM FIT TO TSANG 90 AND COHEN DATA +//ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 +IC4H10+O = IC4H9+OH 4.046E+07 2.03 5.136E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+CH3O +IC4H10+CH3O = IC4H9+CH3OH 4.800E+11 0.00 7.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H10+CH3O = TC4H9+CH3OH 1.900E+10 0.00 2.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H10+O2 = IC4H9+HO2 1.800E+14 0.00 4.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H10+O2 = TC4H9+HO2 2.040E+13 0.00 4.135E+04 0.0 0.0 0.0 + +IC4H10+CH3O2 = IC4H9+CH3O2H 1.215E+05 2.50 1.669E+04 0.0 0.0 0.0 +//REV/ 1.248E+05 1.99 1.435E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) +IC4H10+C2H5O2 = IC4H9+C2H5O2H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC4H10+CH3CO3 = IC4H9+CH3CO3H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC4H10+NC3H7O2 = IC4H9+NC3H7O2H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC4H10+IC3H7O2 = IC4H9+IC3H7O2H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC4H10+IC4H9O2 = IC4H9+IC4H9O2H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H6+HO2 +IC4H10+TC4H9O2 = IC4H9+TC4H9O2H 2.550E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H10+O2CHO = IC4H9+HO2CHO 2.520E+13 0.00 2.044E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H10+O2CHO = TC4H9+HO2CHO 2.800E+12 0.00 1.601E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H10+SC4H9O2 = IC4H9+SC4H9O2H 2.250E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+SC4H9O2 = TC4H9+SC4H9O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H10+PC4H9O2 = IC4H9+PC4H9O2H 2.250E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+PC4H9O2 = TC4H9+PC4H9O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM SCOTT AND WALKER C&F 129(4) 365--377 2002 +IC4H10+CH3O2 = TC4H9+CH3O2H 1.500E+04 2.50 1.226E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+C2H5O2 = TC4H9+C2H5O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+CH3CO3 = TC4H9+CH3CO3H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+NC3H7O2 = TC4H9+NC3H7O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+IC3H7O2 = TC4H9+IC3H7O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+IC4H9O2 = TC4H9+IC4H9O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H10+TC4H9O2 = TC4H9+TC4H9O2H 2.800E+12 0.00 1.600E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +IC4H10+IC4H9 = TC4H9+IC4H10 2.500E+10 0.00 7.900E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9+HO2 = IC4H9O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9+HO2 = TC4H9O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2+IC4H9 = CH3O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2+TC4H9 = CH3O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9 = IC4H8+H 4.980E+32 -6.23 4.007E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9 = C3H6+CH3 1.640E+37 -7.40 3.867E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9 = H+IC4H8 4.650E+46 -9.83 5.508E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +TC4H9+O2 = IC4H8+HO2 2.000E-18 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +IC4H9+O2 = IC4H8+HO2 2.000E-18 0.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+IC4H9 = NC3H7O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+TC4H9 = NC3H7O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +NC3H7O2+IC4H7 = NC3H7O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+IC4H9 = SC4H9O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+TC4H9 = SC4H9O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+IC4H9 = PC4H9O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+TC4H9 = PC4H9O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +PC4H9O2+IC4H7 = PC4H9O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +SC4H9O2+IC4H7 = SC4H9O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9+O2 = IC4H9O2 2.260E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9+O2 = TC4H9O2 1.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +IC4H9O2+C4H10 = IC4H9O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION +//SEATTLE, AUGUST, 1988 +TC4H9O2+C4H10 = TC4H9O2H+SC4H9 1.120E+13 0.00 1.770E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C4H10 = IC4H9O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C4H10 = TC4H9O2H+PC4H9 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+IC4H9 = IC3H7O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+TC4H9 = IC3H7O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7O2+IC4H7 = IC3H7O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +IC4H9O2+C3H6 = IC4H9O2H+C3H5-A 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H6+HO2 +TC4H9O2+C3H6 = TC4H9O2H+C3H5-A 3.240E+11 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+IC4H8 = IC4H9O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+IC4H8 = TC4H9O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +PC4H9O2+IC4H8 = PC4H9O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +SC4H9O2+IC4H8 = SC4H9O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC3H7O2+IC4H8 = IC3H7O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +NC3H7O2+IC4H8 = NC3H7O2H+IC4H7 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C4H8-1 = IC4H9O2H+C4H71-3 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C4H8-1 = TC4H9O2H+C4H71-3 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C4H8-2 = IC4H9O2H+C4H71-3 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C4H8-2 = TC4H9O2H+C4H71-3 1.400E+12 0.00 1.490E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+OH = CH2O+C3H5-A+H2O 5.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+H = CH2O+C3H5-A+H2 3.510E+07 2.00 5.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+O = CH2O+C3H5-A+OH 1.124E+14 0.00 5.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+HO2 = CH2O+C3H5-A+H2O2 1.000E+13 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+CH3O2 = CH2O+C3H5-A+CH3O2H 1.000E+13 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +CC4H8O+CH3 = CH2O+C3H5-A+CH4 2.000E+11 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C2H4+HO2=C2H4O+OH. +//25 PERCENT OF BALDWIN ET AL (1986) RATE +C2H4+TC4H9O2 = C2H3+TC4H9O2H 7.000E+11 0.00 1.711E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+CH4 = TC4H9O2H+CH3 1.130E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +H2+TC4H9O2 = H+TC4H9O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C2H6 = TC4H9O2H+C2H5 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C3H8 = TC4H9O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C3H8 = TC4H9O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+CH3OH = TC4H9O2H+CH2OH 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C2H5OH = TC4H9O2H+PC2H4OH 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+C2H5OH = TC4H9O2H+SC2H4OH 4.200E+12 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +IC4H9O2+CH3CHO = IC4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +TC4H9O2+CH3CHO = TC4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +IC4H9O2+C2H3CHO = IC4H9O2H+C2H3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +TC4H9O2+C2H3CHO = TC4H9O2H+C2H3CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +IC4H9O2+C2H5CHO = IC4H9O2H+C2H5CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +//HALF OF CH2O+HO2 +TC4H9O2+C2H5CHO = TC4H9O2H+C2H5CO 2.800E+12 0.00 1.360E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +IC4H9O2+HO2 = IC4H9O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +TC4H9O2+HO2 = TC4H9O2H+O2 1.750E+10 0.00 -3.275E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +IC4H9O2+H2O2 = IC4H9O2H+HO2 2.400E+12 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 156: 451 461 (2008) +TC4H9O2+H2O2 = TC4H9O2H+HO2 2.400E+12 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+CH2O = IC4H9O2H+HCO 1.300E+11 0.00 9.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +TC4H9O2+CH2O = TC4H9O2H+HCO 1.300E+11 0.00 9.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+CH3O2 = IC4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+CH3O2 = TC4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+C2H5O2 = IC4H9O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+C2H5O2 = TC4H9O+C2H5O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+CH3CO3 = IC4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+CH3CO3 = TC4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+IC4H9O2 = O2+IC4H9O+IC4H9O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+TC4H9O2 = IC4H9O+TC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+TC4H9O2 = O2+TC4H9O+TC4H9O 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+PC4H9O2 = IC4H9O+PC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+PC4H9O2 = TC4H9O+PC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+SC4H9O2 = IC4H9O+SC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+SC4H9O2 = TC4H9O+SC4H9O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+NC3H7O2 = IC4H9O+NC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+NC3H7O2 = TC4H9O+NC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+IC3H7O2 = IC4H9O+IC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+IC3H7O2 = TC4H9O+IC3H7O+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+HO2 = IC4H9O+OH+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+HO2 = TC4H9O+OH+O2 1.400E+16 -1.61 1.860E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+CH3 = IC4H9O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+C2H5 = IC4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+IC3H7 = IC4H9O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+NC3H7 = IC4H9O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+PC4H9 = IC4H9O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+SC4H9 = IC4H9O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+IC4H9 = IC4H9O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+TC4H9 = IC4H9O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+C3H5-A = IC4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+C4H71-3 = IC4H9O+C4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2+IC4H7 = IC4H9O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+CH3 = TC4H9O+CH3O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+C2H5 = TC4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+IC3H7 = TC4H9O+IC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+NC3H7 = TC4H9O+NC3H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+PC4H9 = TC4H9O+PC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+SC4H9 = TC4H9O+SC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+IC4H9 = TC4H9O+IC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+TC4H9 = TC4H9O+TC4H9O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+C3H5-A = TC4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+C4H71-3 = TC4H9O+C4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2+IC4H7 = TC4H9O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C2H4 = IC4H9O2H+C2H3 2.000E+11 0.00 6.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+CH4 = IC4H9O2H+CH3 1.130E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +H2+IC4H9O2 = H+IC4H9O2H 3.010E+13 0.00 2.603E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C2H6 = IC4H9O2H+C2H5 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C3H8 = IC4H9O2H+IC3H7 2.000E+12 0.00 1.700E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C3H8 = IC4H9O2H+NC3H7 1.700E+13 0.00 2.046E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+CH3OH = IC4H9O2H+CH2OH 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C2H5OH = IC4H9O2H+PC2H4OH 6.300E+12 0.00 1.936E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK ESTIMATE +IC4H9O2+C2H5OH = IC4H9O2H+SC2H4OH 4.200E+12 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2H = IC4H9O+OH 1.500E+16 0.00 4.250E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2H = TC4H9O+OH 5.950E+15 0.00 4.254E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 +IC4H9O+HO2 = IC3H7CHO+H2O2 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 +IC4H9O+OH = IC3H7CHO+H2O 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 +IC4H9O+CH3 = IC3H7CHO+CH4 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 +IC4H9O+O = IC3H7CHO+OH 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY CH3O + X --> CH2O + HX TSANG/HAMPSON 86 +IC4H9O+H = IC3H7CHO+H2 1.990E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O = IC3H7CHO+H 4.000E+14 0.00 2.150E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O = CH2O+IC3H7 2.000E+14 0.00 1.750E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3COCH3+CH3 = TC4H9O 1.500E+11 0.00 1.190E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). +IC4H9O+O2 = IC3H7CHO+HO2 1.930E+11 0.00 1.660E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +TC4H9O+O2 = IC4H8O+HO2 8.100E+11 0.00 4.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O = IC3H7CHO 4.180E+13 0.00 5.272E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+OH = IC3H6CHO+H2O 1.250E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+H = IC3H6CHO+H2 1.250E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+HO2 = IC3H6CHO+H2O2 2.500E+12 0.00 1.500E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+CH3O2 = IC3H6CHO+CH3O2H 2.500E+12 0.00 1.900E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+CH3 = IC3H6CHO+CH4 5.000E+10 0.00 1.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O+O = IC3H6CHO+OH 1.250E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6CHO+H = IC3H7CHO 2.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +IC3H7+HCO = IC3H7CHO 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H7CHO+HO2 = IC3H7CO+H2O2 3.000E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BALDWIN, R.R.; WALKER, R.W. +//SYMP. INTL. CPMB. PROC. 1979, 17, 525. +IC3H7CHO+HO2 = TC3H6CHO+H2O2 8.000E+10 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. +//J. CHEM. SOC. 1960, 2059 +IC3H7CHO+CH3 = IC3H7CO+CH4 3.980E+12 0.00 8.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. +IC3H7CHO+O = IC3H7CO+OH 7.180E+12 0.00 1.389E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BALDWIN, R.R. ET AL. +//J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 +IC3H7CHO+O2 = IC3H7CO+HO2 4.000E+13 0.00 3.760E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. +IC3H7CHO+OH = IC3H7CO+H2O 2.690E+10 0.76 -3.400E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. +IC3H7CHO+OH = TC3H6CHO+H2O 1.684E+12 0.00 -7.810E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H7CHO+H = IC3H7CO+H2 2.600E+12 0.00 2.600E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H7CHO+OH = IC3H6CHO+H2O 3.120E+06 2.00 -2.980E+02 0.0 0.0 0.0 +//REV/ 6.388E+05 1.99 1.913E+04 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H7CHO+HO2 = IC3H6CHO+H2O2 2.740E+04 2.55 1.550E+04 0.0 0.0 0.0 +//REV/ 3.330E+04 2.21 3.468E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H7CHO+CH3O2 = IC3H6CHO+CH3O2H 4.760E+04 2.55 1.649E+04 0.0 0.0 0.0 +//REV/ 2.377E+05 2.04 3.742E+03 / + +//HEALY ET AL C&F, 155: 451 461 (2008) +//NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 +IC3H7+CO = IC3H7CO 1.500E+11 0.00 4.810E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H6+HCO = IC3H6CHO 1.000E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C2H3CHO+CH3 = IC3H6CHO 1.000E+11 0.00 7.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+OH = IC4H8OH 9.930E+11 0.00 -9.600E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8OH+O2 = IO2C4H8OH 1.200E+11 0.00 -1.100E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IO2C4H8OH = CH3COCH3+CH2O+OH 1.250E+10 0.00 1.890E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2 = IC4H8O2H-I 7.500E+10 0.00 2.440E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2 = TC4H8O2H-I 9.000E+11 0.00 2.940E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2 = IC4H8O2H-T 1.000E+11 0.00 2.410E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H9O2 = IC4H8+HO2 4.530E+35 -7.22 3.949E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H9O2 = IC4H8+HO2 1.523E+43 -9.41 4.149E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-I+O2 = IC4H8OOH-IO2 2.260E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H8O2H-I+O2 = TC4H8OOH-IO2 2.260E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-T+O2 = IC4H8OOH-TO2 1.410E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8OOH-IO2 = IC4KETII+OH 2.500E+10 0.00 2.140E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8OOH-TO2 = IC4KETIT+OH 2.000E+11 0.00 2.640E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4KETII = CH2O+C2H5CO+OH 1.500E+16 0.00 4.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4KETIT = CH3COCH3+HCO+OH 9.500E+15 0.00 4.254E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+HO2 = TC4H8O2H-I 3.970E+11 0.00 1.262E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+HO2 = IC4H8O2H-T 3.970E+11 0.00 1.262E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-I = CC4H8O+OH 7.500E+10 0.00 1.525E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-T = IC4H8O+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H8O2H-I = IC4H8O+OH 6.000E+11 0.00 2.200E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-I = OH+CH2O+C3H6 8.451E+15 -0.68 2.917E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8 = C3H5-T+CH3 1.920E+66 -14.22 1.281E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8 = IC4H7+H 3.070E+55 -11.49 1.143E+05 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+H = C3H6+CH3 5.680E+33 -5.72 2.000E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. +//CHEMICAL KINETIC DATA BASE FOR HYDROCARBON PYROLYSIS +//IND. ENG. CHEM. 31, 3-8 (1992) +IC4H8+H = IC4H7+H2 3.400E+05 2.50 2.492E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE +//J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) +IC4H8+O = CH2CO+CH3+CH3 3.330E+07 1.76 7.600E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE +//J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) +IC4H8+O = IC3H6CO+H+H 1.660E+07 1.76 7.600E+01 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE +//J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) +IC4H8+O = IC4H7+OH 1.206E+11 0.70 7.633E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+CH3 = IC4H7+CH4 4.420E+00 3.50 5.675E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+HO2 = IC4H7+H2O2 1.928E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+O2CHO = IC4H7+HO2CHO 1.928E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+O2 = IC4H7+HO2 6.000E+12 0.00 3.990E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +IC4H8+C3H5-A = IC4H7+C3H6 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +IC4H8+C3H5-S = IC4H7+C3H6 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//WESTBROOK AND PITZ ESTIMATE (1983) +IC4H8+C3H5-T = IC4H7+C3H6 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. (REDUCED BY 20%) +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE +//J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) +IC4H8+OH = IC4H7+H2O 5.200E+06 2.00 -2.980E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO C3H8+R TSANG,W. +//CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART V. PROPENE +//J. PHYS. CHEM. REF. DATA 20, 221-273 (1991) +IC4H8+O = IC3H7+HCO 1.580E+07 1.76 -1.216E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8+CH3O2 = IC4H7+CH3O2H 1.928E+04 2.60 1.391E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//BALDWIN, R. R., DEAN, C. E., AND WALKER, R. W., +//JCS FARADAY 2, 82, 1445 (1986) +IC4H8+HO2 = IC4H8O+OH 1.290E+12 0.00 1.334E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+O2 = IC3H5CHO+OH 2.470E+13 -0.45 2.302E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+O2 = CH3COCH2+CH2O 7.140E+15 -1.21 2.105E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+O2 = C3H4-A+CH2O+OH 7.290E+29 -5.71 2.145E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+O = IC3H5CHO+H 6.030E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7 = C3H4-A+CH3 1.230E+47 -9.74 7.426E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +CH3O2+IC4H7 = CH3O+IC4H7O 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+HO2 = IC4H7O+OH 7.000E+12 0.00 -1.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H5-T+CH2O = IC4H7O 1.0E+11 0.0 12600.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7O = IC4H6OH 1.391E+11 0.00 1.560E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7O = IC3H5CHO+H 5.000E+13 0.00 2.910E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+H2 = IC4H7OH+H 2.160E+04 2.38 1.899E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7OH+O2 = IC4H6OH+HO2 6.000E+13 0.00 3.990E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+CH2O = IC4H7OH+HCO 6.300E+08 1.90 1.819E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+IC4H8 = IC4H7OH+IC4H7 4.700E+02 3.30 1.984E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+H = IC4H7OH 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+H2O2 = IC4H7OH+HO2 7.830E+05 2.05 1.358E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H4-A+CH2OH = IC4H6OH 1.0E+11 0.0 9200.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY C2H5O + O2 --> CH3CHO + HO2 +//FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 +IC4H7O+O2 = IC3H5CHO+HO2 3.000E+10 0.00 1.649E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY CH3O + X --> CH2O + HX +IC4H7O+HO2 = IC3H5CHO+H2O2 3.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY CH3O + X --> CH2O + HX +IC4H7O+CH3 = IC3H5CHO+CH4 2.400E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY CH3O + X --> CH2O + HX +IC4H7O+O = IC3H5CHO+OH 6.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY CH3O + X --> CH2O + HX +IC4H7O+OH = IC3H5CHO+H2O 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//FROM TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 +//ANALOGY CH3O + X --> CH2O + HX +IC4H7O+H = IC3H5CHO+H2 1.990E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H5CHO+OH = IC3H5CO+H2O 2.690E+10 0.76 -3.400E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H5CHO+HO2 = IC3H5CO+H2O2 1.000E+12 0.00 1.192E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H5CHO+CH3 = IC3H5CO+CH4 3.980E+12 0.00 8.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H5CHO+O = IC3H5CO+OH 7.180E+12 0.00 1.389E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H5CHO+O2 = IC3H5CO+HO2 2.000E+13 0.00 4.070E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H5CHO+H = IC3H5CO+H2 2.600E+12 0.00 2.600E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H5-T+CO = IC3H5CO 1.510E+11 0.00 4.809E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6CHO+HO2 = TC3H6OCHO+OH 9.640E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN AND GAFFURI, 1995. +TC3H6OCHO = CH3COCH3+HCO 3.980E+13 0.00 9.700E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH C3H6 + H --> IC3H7 X 2. +//TSANG, W., IND. ENG. CHEM. 1992, 31, 3--8 +IC3H5CHO+H = TC3H6CHO 1.300E+13 0.00 1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC3H6CO+H = TC3H6CHO 1.300E+13 0.00 4.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES +TC3H6CHO+H2 = IC3H7CHO+H 2.160E+05 2.38 1.899E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC4H7O+OH = IC4H7OOH 1.000E+11 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC4H7O+H = IC4H7OH 4.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7OH+H = IC4H8OH 1.000E+13 0.00 1.200E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH HCO + H2 --> CH2O + H +//(TSANG/HAMPSON 86) X 5 +IC4H7O+H2 = IC4H7OH+H 9.050E+06 2.00 1.783E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H7+OH = IC4H7OH 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +IC4H7OH+HCO = IC4H7O+CH2O 3.020E+11 0.00 1.816E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES +TC3H6CHO+CH2O = IC3H7CHO+HCO 2.520E+08 1.90 1.819E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH C3H5-A + X --> PRODUCTS. LITERATURE VALUES +TC3H6CHO+IC4H8 = IC3H7CHO+IC4H7 4.700E+02 3.30 1.984E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY TO 1C4H8+OH +IC3H6CO+OH = IC3H7+CO2 1.730E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +TC3H6CHO+OH = TC3H6OHCHO 5.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//TSANG, W. CHEMICAL KINETIC DATA BASE FOR COMBUSTION CHEMISTRY. PART 3. PROPANE +//J. PHYS. CHEM. REF. DATA 17, 887 (1988) +TC3H6OH+HCO = TC3H6OHCHO 1.810E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH CH3CHOH --> CH3CHO + H. +//NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 +CH3COCH3+H = TC3H6OH 1.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//ANALOGY WITH C3H6 + H --> IC3H7 X 2. +//TSANG, W., IND. ENG. CHEM. 1992, 31, 3--8 +IC3H5OH+H = TC3H6OH 1.300E+13 0.00 1.560E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +C3H5-T+OH = IC3H5OH 5.0E+13 0.0 0.0 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6CHO+O2 = TC3H6O2CHO 1.990E+17 -2.10 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6O2CHO = IC3H5O2HCHO 6.000E+11 0.00 2.988E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6O2CHO = TC3H6O2HCO 1.000E+11 0.00 2.575E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//REVERSE ANALOGY IC4H8 + CH3 --> NEOC5H11. +//SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 +IC3H5CHO+HO2 = IC3H5O2HCHO 2.230E+11 0.00 1.060E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC3H6O2HCO = CH3COCH3+CO+OH 4.244E+18 -1.43 4.800E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//MIYOSHI, A; MATSUI, H; WASHIDA, N.; +//J. PHYS. CHEM. 1990, 94, 3016 +TC3H6OH+O2 = CH3COCH3+HO2 2.230E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC3H6CO+OH = TC3H6OH+CO 2.000E+12 0.00 -1.010E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +TC3H6CHO+O2 = IC3H5CHO+HO2 2.725E-19 0.00 7.240E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//THIS REACTION HAS BEEN EFFECTIVELY REMOVED BY CURRAN +TC3H6CHO+O2 = CH3COCH3+CO+OH 3.620E-20 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//LOHDI, Z.H.; WALKER, R.W.; +//J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A + HO2) (X 0.5) +TC3H6CHO+HO2 = IC3H7CHO+O2 3.675E+12 0.00 1.310E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +TC3H6CHO+CH3 = IC3H5CHO+CH4 3.010E+12 -0.32 -1.310E+02 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H8CHO = IC3H5CHO+CH3 1.000E+13 0.00 2.629E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +TC4H8CHO = IC4H8+HCO 8.520E+12 0.00 2.009E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +TC4H8CHO+O2 = O2C4H8CHO 2.000E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +O2C4H8CHO = O2HC4H8CO 2.160E+11 0.00 1.536E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H8O2H-T+CO = O2HC4H8CO 1.500E+11 0.00 4.809E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//PITZ ESTIMATE +IC4H7O+IC4H8 = IC4H7OH+IC4H7 2.700E+11 0.00 4.000E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +IC4H6OH+HO2 = CH2CCH2OH+CH2O+OH 1.446E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +IC4H8+CH2CCH2OH = IC4H7+C3H5OH 7.940E+11 0.00 2.050E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH2CCH2OH+H2O2 = C3H5OH+HO2 3.010E+09 0.00 2.583E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H5OH+OH = CH2CCH2OH+H2O 5.060E+12 0.00 5.960E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H5OH+H = CH2CCH2OH+H2 3.900E+05 2.50 5.821E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H5OH+O2 = CH2CCH2OH+HO2 4.000E+13 0.00 6.069E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H5OH+CH3 = CH2CCH2OH+CH4 2.400E+11 0.00 8.030E+03 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH2CCH2OH+CH3 = IC4H7OH 3.000E+13 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH2CCH2OH+H = C3H5OH 1.000E+14 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH2CCH2OH+O2 = CH2OH+CO+CH2O 4.335E+12 0.00 0.000E+00 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +CH2CCH2OH = C2H2+CH2OH 2.163E+40 -8.31 4.511E+04 0.0 0.0 0.0 + +//HEALY ET AL C&F, 155: 451 461 (2008) +//CURRAN ESTIMATE +C3H4-A+OH = CH2CCH2OH 8.5E+12 0.0 2000.0 0.0 0.0 0.0 +//////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// +//METHYL FORMATE SUBMECHANISM, DOOLEY ET AL. IJCK 2009 +//////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// +H+CH2OCHO = CH3OCHO 1.0E+14 0.0 0.0E+00 0.0 0.0 0.0 +H+CH3OCO = CH3OCHO 1.0E+14 0.0 0.0E+00 0.0 0.0 0.0 +CH3OCHO + H = CH2OCHO + H2 665417.0 2.537 6494.2 0.0 0.0 0.0 +CH3OCHO + OH = CH2OCHO + H2O 8.858E+12 0.054 3340.5 0.0 0.0 0.0 +CH3OCHO + CH3 = CH2OCHO + CH4 2.910E-01 3.700 6823.8 0.0 0.0 0.0 +CH3OCHO + HO2 = CH2OCHO + H2O2 56594.9 2.440 16594.3 0.0 0.0 0.0 +CH3OCHO + CH3O2 = CH2OCHO + CH3O2H 56594.9 2.440 16594.3 0.0 0.0 0.0 +CH3OCHO + CH3O = CH2OCHO + CH3OH 4.59E+09 0.450 4823.6 0.0 0.0 0.0 +CH3OCHO + O = CH2OCHO + OH 884346.9 2.440 4593.2 0.0 0.0 0.0 +CH3OCHO + O2 = CH2OCHO + HO2 1.533E+13 0.0796 51749.8 0.0 0.0 0.0 +CH3OCHO + HCO = CH2OCHO + CH2O 1.025E+05 2.50 1.843E+04 0.0 0.0 0.0 +CH3OCHO + C2H5 = CH2OCHO + C2H6 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + C2H3 = CH2OCHO + C2H4 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + OCHO = CH2OCHO + HCOOH 56594.9 2.440 16594.3 0.0 0.0 0.0 +CH3OCHO + H = CH3OCO + H2 257664.5 2.52E+00 5736.8 0.0 0.0 0.0 +CH3OCHO + OH = CH3OCO + H2O 1.22E+16 -9.81E-01 4946.1 0.0 0.0 0.0 +CH3OCHO + CH3 = CH3OCO + CH4 0.09212 3.69E+00 6052.6 0.0 0.0 0.0 +CH3OCHO + CH3O2 = CH3OCO + CH3O2H 156602 2.18E+00 16544.4 0.0 0.0 0.0 +CH3OCHO + HO2 = CH3OCO + H2O2 156602 2.18E+00 16544.4 0.0 0.0 0.0 +CH3OCHO + CH3O = CH3OCO + CH3OH 5.27E+09 8.30E-01 2912.4 0.0 0.0 0.0 +CH3OCHO + O = CH3OCO + OH 245142.0 2.47E+00 4047.8 0.0 0.0 0.0 +CH3OCHO + O2 = CH3OCO + HO2 3.847E+12 1.13E-01 50759.6 0.0 0.0 0.0 +CH3OCHO + HCO = CH3OCO + CH2O 5.400E+06 1.90 1.701E+04 0.0 0.0 0.0 +CH3OCHO + C2H5 = CH3OCO + C2H6 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + C2H3 = CH3OCO + C2H4 1.0E+11 0.0 1.040E+04 0.0 0.0 0.0 +CH3OCHO + OCHO = CH3OCO + HCOOH 156602 2.180 16544.4 0.0 0.0 0.0 +CH3OCO + CH3OCHO = CH3OCHO + CH2OCHO 1.000E+11 0.00 1.040E+04 0.0 0.0 0.0 +CH3 + CO2 = CH3OCO 4.76E+07 1.54 3.47E+04 0.0 0.0 0.0 +CH3O + CO = CH3OCO 1.55E+06 2.02 5.73E+03 0.0 0.0 0.0 +CH2OCHO = CH3OCO 2.62E11 -0.03 38178 0.0 0.0 0.0 +CH2O + HCO = CH2OCHO 3.89E11 0.0 22000 0.0 0.0 0.0 +OCH2OCHO = HOCH2OCO 1.000E+11 0.00 1.400E+04 0.0 0.0 0.0 +HOCH2OCO = HOCH2O + CO 2.238E+19 -2.02 1.969E+04 0.0 0.0 0.0 +HOCH2OCO = CH2OH + CO2 2.413E+17 -1.57 2.212E+04 0.0 0.0 0.0 +CH2O + OCHO = OCH2OCHO 3.89E11 0.0 2500 0.0 0.0 0.0 +//CH2O+VINYL RAUK ET AL. IMPORTANT: DO NOT DISCARD IN SUBMECHANISM, THIS REACTION IS ALSO DESCRIBED IN DME OXIDATION. +CH3OCO + HCO = CH3OCHO + CO 1E14 0.0 0.0 0.0 0.0 0.0 +CH2OCHO + HCO = CH3OCHO + CO 1E14 0.0 0.0 0.0 0.0 0.0 +CH3OCO + HO2 = CH3OC*OOOH 7E12 0 -1000 0.0 0.0 0.0 +CH2OCHO + HO2 = HO2CH2OCHO 7E12 0 -1000 0.0 0.0 0.0 +CH3OC*OO + OH = CH3OC*OOOH 1.550E+06 2.41 -4.132E+03 0.0 0.0 0.0 +//Reverse of NC3H7O2H = NC3H7O + OH computed from forward expressions of Healy et al, +OCH2OCHO + OH = HO2CH2OCHO 1.550E+06 2.41 -4.132E+03 0.0 0.0 0.0 +//Reverse of NC3H7O2H = NC3H7O + OH computed from forward expressions of Healy et al, +CH2OCHO + CH3O = CH3OC*OO + CH3 7E12 0.0 -1000 0.0 0.0 0.0 +CH3OCO + CH3O = OCH2OCHO + CH3 7E12 0.0 -1000 0.0 0.0 0.0 +CO2 + CH3O = CH3OC*OO 1.00E+11 0.0 9200.0 0.0 0.0 0.0 +CH3OCO + O2 = CH3OC*OOO 4.50E+12 0.0 0.0 0.0 0.0 0.0 +CH2OCHO + O2 = OOCH2OCHO 4.50E+12 0.0 0.0 0.0 0.0 0.0 +OOCH2OCHO = HOOCH2OC*O 2.47E11 0.0 28900 0.0 0.0 0.0 +CH3OC*OOO = CH2OC*OOOH 7.41E11 0.0 28900 0.0 0.0 0.0 +CH2O2H+CO2 = HOOCH2OC*O 2.92E6 1.65 36591 0.0 0.0 0.0 +OCH2O2H+CO = HOOCH2OC*O 1.08E7 1.633 5588 0.0 0.0 0.0 +OH+CH2O = CH2O2H 2.30E+10 0.0 12900 0.0 0.0 0.0 +CH2OC*OOOH => CH2O + CO2 + OH 3.801E+18 -1.47 3.736E+04 0.0 0.0 0.0 +CH2OC*OOOH => CH2O + CO + HO2 3.801E+18 -1.47 3.736E+04 0.0 0.0 0.0 +CH2OC*OOOH => CYOCH2OC*O + OH 7.50E+10 0.0 15250.0 0.0 0.0 0.0 +HOOCH2OC*O => CYOCH2OC*O + OH 7.50E+10 0.0 15250.0 0.0 0.0 0.0 +CH2OC*OOOH + O2 = OOCH2OC*OOOH 4.52E+12 0.0 0.0 0.0 0.0 0.0 +HOOCH2OC*O + O2 = HOOCH2OC*OOO 7.54E+12 0.0 0.0 0.0 0.0 0.0 +HOOCH2OC*OOO = O*CHOC*OOOH + OH 2.89E+10 0.0 21863 0.0 0.0 0.0 +O*CHOC*OOOH => CO2 + OCHO + OH 1.050E+16 0.0 41600.0 0.0 0.0 0.0 +CYOCH2OC*O + H = CHOOCO + H2 4.800E+08 1.5 2005.0 0.0 0.0 0.0 +CYOCH2OC*O + OH = CHOOCO + H2O 2.400E+06 2.0 -1192.2 0.0 0.0 0.0 +CYOCH2OC*O + HO2 = CHOOCO + H2O2 4.000E+12 0.0 12976.7 0.0 0.0 0.0 +OCHO + CO = CHOOCO 1.500E+11 0.0 3000.0 0.0 0.0 0.0 +HCO + CO2 = CHOOCO 1.500E+11 0.0 36730.0 0.0 0.0 0.0 +//CONSIDER ETHYL FORMATE FORAMATION AND CONSUMPTION FROM WESTBROOK +CH3 + CH2OCHO = EF 3.0E13 0.0 0.0 0.0 0.0 0.0 +EF + H = EFP + H2 1.88E+05 2.8 6280.0 0.0 0.0 0.0 +EF + O2 = EFP + HO2 2.00E+13 0.0 47500.0 0.0 0.0 0.0 +EF + O = EFP + OH 1.03E+14 0.0 7850.0 0.0 0.0 0.0 +EF + OH = EFP + H2O 1.05E+10 1.0 1586.0 0.0 0.0 0.0 +EF + HO2 = EFP + H2O2 1.68E+13 0.0 20430.0 0.0 0.0 0.0 +EF + CH3 = EFP + CH4 1.29E+12 0.0 11600.0 0.0 0.0 0.0 +EF + C2H3 = EFP + C2H4 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +EF + C2H5 = EFP + C2H6 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +EF + CH3O = EFP + CH3OH 3.00E+11 0.0 7000.0 0.0 0.0 0.0 +EF + CH3O2 = EFP + CH3O2H 1.70E+13 0.0 20460.0 0.0 0.0 0.0 +EFP = C2H4 + OCHO 1.34E+13 -0.4 24610.0 0.0 0.0 0.0 +EF + O2 = EFS + HO2 4.00E+13 0.0 47500.0 0.0 0.0 0.0 +EF + H = EFS + H2 3.25E+05 2.4 4471.0 0.0 0.0 0.0 +EF + O = EFS + OH 2.81E+13 0.0 5200.0 0.0 0.0 0.0 +EF + OH = EFS + H2O 1.16E+07 1.6 -35.0 0.0 0.0 0.0 +EF + HO2 = EFS + H2O2 5.60E+12 0.0 17700.0 0.0 0.0 0.0 +EF + CH3 = EFS + CH4 3.98E+11 0.0 9500.0 0.0 0.0 0.0 +EF + C2H3 = EFS + C2H4 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +EF + C2H5 = EFS + C2H6 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +EF + CH3O = EFS + CH3OH 3.00E+11 0.0 7000.0 0.0 0.0 0.0 +EF + CH3O2 = EFS + CH3O2H 2.00E+12 0.0 17000.0 0.0 0.0 0.0 +EFS = CH3CHO + HCO 4.17E+15 -0.9 14040.0 0.0 0.0 0.0 +EF + H = EFF + H2 6.50E+05 2.4 4471.0 0.0 0.0 0.0 +EF + O = EFF + OH 5.51E+05 2.5 2830.0 0.0 0.0 0.0 +EF + OH = EFF + H2O 2.33E+07 1.6 -35.0 0.0 0.0 0.0 +EF + CH3 = EFF + CH4 1.51E+00 3.5 5481.0 0.0 0.0 0.0 +EF + HO2 = EFF + H2O2 9.64E+03 2.6 13910.0 0.0 0.0 0.0 +EF + O2 = EFF + HO2 2.00E+13 0.0 49700.0 0.0 0.0 0.0 +EF + CH3O = EFF + CH3OH 5.48E+11 0.0 5000.0 0.0 0.0 0.0 +EF + CH3O2 = EFF + CH3O2H 4.82E+03 2.6 13910.0 0.0 0.0 0.0 +C2H5 + CO2 = EFF 4.76E+07 1.5 37410.0 0.0 0.0 0.0 +C2H5O + CO = EFF 1.55E+06 2.0 5734.0 0.0 0.0 0.0 +EFP + H = EF 1.00E+14 0.0 0.0 0.0 0.0 0.0 +EFS + H = EF 1.00E+14 0.0 0.0 0.0 0.0 0.0 +EFF + H = EF 1.00E+14 0.0 0.0 0.0 0.0 0.0 +OCHO + C2H5 = EF 1.00E+12 0.0 0.0 0.0 0.0 0.0 +HCO + C2H5O = EF 1.00E+12 0.0 0.0 0.0 0.0 0.0 +EF = HCOOH + C2H4 1.60E+13 0.0 50000.0 0.0 0.0 0.0 +//ETHYL PROPANOATE +//CONSIDER METHYL ACETATE FORMATION AND CONSUMPTION FROM WESTBROOK. +ME + H = ME2J + H2 1.50E+05 2.4 2583.0 0.0 0.0 0.0 +ME + O = ME2J + OH 9.50E+04 2.4 1140.0 0.0 0.0 0.0 +ME + OH = ME2J + H2O 1.40E+10 0.5 63.0 0.0 0.0 0.0 +ME + CH3 = ME2J + CH4 1.50E-10 6.4 893.0 0.0 0.0 0.0 +ME + HO2 = ME2J + H2O2 9.00E+02 2.5 10532.0 0.0 0.0 0.0 +ME + O2 = ME2J + HO2 2.50E+12 0.0 48200.0 0.0 0.0 0.0 +ME + CH3O = ME2J + CH3OH 2.30E+10 0.0 2873.0 0.0 0.0 0.0 +ME + CH3O2 = ME2J + CH3O2H 3.61E+03 2.5 10532.0 0.0 0.0 0.0 +CH2CO + CH3O = ME2J 5.00E+11 0.0 -1000.0 0.0 0.0 0.0 +ME + H = MEMJ + H2 9.40E+04 2.8 6280.0 0.0 0.0 0.0 +ME + O = MEMJ + OH 9.80E+05 2.4 4750.0 0.0 0.0 0.0 +ME + OH = MEMJ + H2O 5.25E+09 1.0 1590.0 0.0 0.0 0.0 +ME + CH3 = MEMJ + CH4 4.52E-01 3.6 7154.0 0.0 0.0 0.0 +ME + HO2 = MEMJ + H2O2 4.04E+04 2.5 16690.0 0.0 0.0 0.0 +ME + O2 = MEMJ + HO2 3.00E+13 0.0 52000.0 0.0 0.0 0.0 +ME + CH3O = MEMJ + CH3OH 1.58E+11 0.0 7000.0 0.0 0.0 0.0 +ME + CH3O2 = MEMJ + CH3O2H 2.38E+04 2.5 16490.0 0.0 0.0 0.0 +ME + C2H3 = ME2J + C2H4 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +ME + C2H5 = MEMJ + C2H6 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +ME + C2H3 = MEMJ + C2H4 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +ME + C2H5 = ME2J + C2H6 1.00E+11 0.0 10400.0 0.0 0.0 0.0 +CH2O + CH3CO = MEMJ 5.00E+11 0.0 -1000.0 0.0 0.0 0.0 +CH3 + CH3OCO = ME 1.81E+13 0.0 0.0 0.0 0.0 0.0 +CH3CO + CH3O = ME 3.00E+13 0.0 0.0 0.0 0.0 0.0 +CH3CO2 + CH3 = ME 3.00E+13 0.0 0.0 0.0 0.0 0.0 +ME2J + H = ME 1.00E+14 0.0 0.0 0.0 0.0 0.0 +MEMJ + H = ME 1.00E+14 0.0 0.0 0.0 0.0 0.0 +CH2 + CH2OCHO = EFP 3.00E+13 0.0 0.0 0.0 0.0 0.0 +CH2 + CH3OCO = ME2J 3.00E+13 0.0 0.0 0.0 0.0 0.0 \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/species.txt b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/species.txt index 5982b843bd..47a43c0ec2 100644 --- a/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/species.txt +++ b/output/RMG_database/kinetics_libraries/Dooley/methylformate_all_N2bathgas/species.txt @@ -1,1757 +1,1932 @@ -AC3H5OOH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 O 0 {1,S} {5,S} -4 C 0 {2,D} -5 O 0 {3,S} +// Species for Dryer / Curran Mechanism +// Edited by CFG + +H +1 H 1 + + +H2 +1 H 0 {2,S} +2 H 0 {1,S} C -1 C 4 +1 C 4 -C-C6H4 -1 C 0 {2,S} {6,T} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 0 {3,S} {5,D} -5 C 0 {4,D} {6,S} -6 C 0 {1,T} {5,S} -C2H -1 C 0 {2,T} -2 C 1 {1,T} +CH +1 C 3 + -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} +CH2(S) +1 C 2S -C2H3 -1 C 0 {2,D} -2 C 1 {1,D} -C2H3CHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 O 0 {2,D} +CH2 +1 C 2T -C2H3CHOCH2 -1 C 0 {2,S} {3,S} {4,S} -2 O 0 {1,S} {3,S} -3 C 0 {1,S} {2,S} -4 C 0 {1,S} {5,D} -5 C 0 {4,D} -C2H3CO -1 C 0 {2,S} {3,D} -2 C 1 {1,S} {4,D} -3 C 0 {1,D} -4 O 0 {2,D} +CH3 +1 C 1 -C2H3COCH3 -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,D} -3 O 0 {1,D} -4 C 0 {1,S} -5 C 0 {2,D} -C2H3O1-2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {3,S} -3 O 0 {1,S} {2,S} +CH4 +1 C 0 -C2H3OOH -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +O +1 O 2T -C2H4O1-2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} -C2H4O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 C 1 {1,S} -4 O 0 {2,S} +OH +1 O 1 + + +H2O +1 O 0 + + +CO +1 C 2T {2,D} +2 O 0 {1,D} + + +HCO +1 C 1 {2,D} +2 O 0 {1,D} + + +CH2O +1 C 0 {2,D} +2 O 0 {1,D} + + + +CH3O +1 C 0 {2,S} +2 O 1 {1,S} + + +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} + + +CH3OH +1 C 0 {2,S} +2 O 0 {1,S} + +O2 +1 O 1 {2,S} +2 O 1 {1,S} + + +HO2 +1 O 1 {2,S} +2 O 0 {1,S} + + +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} + + +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +O2CHO +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} + +HO2CHO +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 0 {3,S} + +OCHO +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 1 {1,S} + +OCH2O2H +1 O 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + +HOCH2O2 +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} + +HOCH2O2H +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 0 {1,S} {4,S} +4 O 0 {3,S} + +HOCH2O +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 1 {1,S} + +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} + +CH3O2 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 1 {2,S} + +CH3O2H +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +1 C 1 {2,S} +2 C 0 {1,S} -C2H5CHCO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} -C2H5CHO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} +HCOOH +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} -C2H5CO -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} +CH2CO +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -C2H5COCH2 -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,D} -4 C 1 {1,S} -5 C 0 {2,S} +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} -C2H5COCH3 -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,D} -4 C 0 {1,S} -5 C 0 {2,S} +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} C2H5O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 1 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 1 {2,S} C2H5O2 -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 1 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 1 {3,S} C2H5O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + +CH3CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + + +C2H4O1-2 +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} + + +//CH2CHOH +//1 C 0 {2,D} +//2 C 0 {1,D} {3,S} +//3 O 0 {2,S} + + +C2H4O2H +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + +C2H3O1-2 +1 C 1 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} + + +CH3CO +1 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 C 0 {1,S} + +CH2CHO +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + +CH3CO3 +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 O 1 {4,S} + +CH3CO3H +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} + +CH3CO2 +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 1 {2,S} + +HCCO +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} + +HCCOH +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 O 0 {2,S} + +C2H +1 C 1 {2,T} +2 C 0 {1,T} + +PC2H4OH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} + + +SC2H4OH +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 O 0 {2,S} C2H5OH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} +O2C2H4OH +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} -C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 C 1 {1,D} +CH3COCH3 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} -C3H3 -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} +CH3COCH2 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 1 {2,S} -C3H4-A -1 C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 0 {1,D} +CH3COCH2O2 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 1 {5,S} -C3H4-P -1 C 0 {2,S} {3,T} -2 C 0 {1,S} -3 C 0 {1,T} + +CH3COCH2O2H +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} + +CH3COCH2O +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 1 {4,S} + +C2H3CHO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +C2H3CO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} + +C2H5CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +C2H5CO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} + +CH3OCH3 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} + +CH3OCH2 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} + +CH3OCH2O2 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} + + +CH3OCH2O2H +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} + +CH3OCH2O +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} + +CH3OCHO +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +CH2OCH2O2H +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} + +O2CH2OCH2O2H +1 C 0 {2,S} {6,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {1,S} {7,S} +7 O 1 {6,S} + +HO2CH2OCHO +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 C 0 {4,S} {6,D} +6 O 0 {5,D} + +OCH2OCHO +1 O 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +HOCH2OCO +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} C3H5-A -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 1 {1,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} -C3H5-S -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 1 {2,D} +C3H6 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} + +NC3H7 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} + +IC3H7 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} + +C3H8 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} + +NC3H7O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} + +IC3H7O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 1 {2,S} + +NC3H7O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} + +IC3H7O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 1 {4,S} + +NC3H7O2H +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} + +IC3H7O2H +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} C3H5-T -1 C 0 {3,S} -2 C 0 {3,D} -3 C 1 {1,S} {2,D} +1 C 0 {2,S} +2 C 1 {1,S} {3,D} +3 C 0 {2,D} -C3H51-2,3OOH -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 O 0 {2,S} {7,S} -5 C 1 {1,S} -6 O 0 {3,S} -7 O 0 {4,S} - -C3H52-1,3OOH -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 O 0 {2,S} {6,S} -5 O 0 {3,S} {7,S} -6 O 0 {4,S} -7 O 0 {5,S} +C3H5-S +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 1 {2,D} + +C3H6OH +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + +HOC3H6O2 +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 0 {3,S} {6,S} +6 O 1 {5,S} + +C3H4-A +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} + +CH3CHCO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,D} +4 O 0 {3,D} + + +C4H8-1 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + +C3H4-P +1 C 0 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} C3H5O -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 O 1 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} -C3H5OH -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 O 0 {2,S} +C3H3 +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 1 {2,D} -C3H6 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} +CC3H4 +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,D} +3 C 0 {1,S} {2,D} -C3H6CHO-1 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 1 {2,S} -5 O 0 {3,D} +// mechanism is not clear about C3H2 -- CFG +// Mike suggests *CH=C=CH* +C3H2 +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 C 1 {2,D} -C3H6CHO-2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} +C4H2 +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -C3H6CHO-3 -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} +C4H3-I +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 1 {2,S} {4,D} +4 C 0 {3,D} -C3H6O1-2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} -4 C 0 {1,S} +C4H3-N +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,D} +4 C 1 {3,D} -C3H6O1-3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {4,S} -4 C 0 {2,S} {3,S} +C4H4 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -C3H6OH -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 0 {2,S} +C3H6OOH1-3 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} C3H6OOH1-2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 0 {3,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} -C3H6OOH1-2O2 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 O 0 {2,S} {7,S} -5 C 0 {1,S} -6 O 1 {3,S} -7 O 0 {4,S} +C3H6OOH2-1 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} -C3H6OOH1-3 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 1 {2,S} -5 O 0 {3,S} +// CFG thinks they mean propene-oxide +C3H6O1-2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {4,S} +4 O 0 {2,S} {3,S} + + +//CFG thinks they mean oxetane +C3H6O1-3 +1 O 0 {2,S} {3,S} +2 C 0 {1,S} {4,S} +3 C 0 {1,S} {4,S} +4 C 0 {2,S} {3,S} + + +C2H3OOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} C3H6OOH1-3O2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 O 0 {2,S} {6,S} -5 O 0 {3,S} {7,S} -6 O 0 {4,S} -7 O 1 {5,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 1 {6,S} + + +C3H6OOH1-2O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} -C3H6OOH2-1 -1 C 0 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 1 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} C3H6OOH2-1O2 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 O 0 {2,S} {7,S} -5 C 0 {1,S} -6 O 0 {3,S} -7 O 1 {4,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} -C3H6OOH2-2 -1 C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} -C3H8 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +C3KET13 +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} C3KET12 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {6,D} -3 O 0 {1,S} {5,S} -4 C 0 {1,S} -5 O 0 {3,S} -6 O 0 {2,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {6,D} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} +6 O 0 {3,D} + +// MRH believes this species to be the same as "CH3COCH2O2H" +//C3KET21 +//1 C 0 {2,S} +//2 C 0 {1,S} {3,S} {4,D} +//3 C 0 {2,S} {5,S} +//4 O 0 {2,D} +//5 O 0 {3,S} {6,S} +//6 O 0 {5,S} -C3KET13 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 O 0 {2,S} {6,S} -5 O 0 {3,D} -6 O 0 {4,S} +C3H51-2,3OOH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} -C4H10 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +AC3H5OOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} -C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} -4 C 0 {2,T} +C3H52-1,3OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 0 {6,S} -C4H3-I -1 C 0 {2,S} {3,T} -2 C 1 {1,S} {4,D} -3 C 0 {1,T} -4 C 0 {2,D} -C4H3-N -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,D} -3 C 0 {1,T} -4 C 1 {2,D} -C4H4 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} {4,T} -4 C 0 {3,T} +// CFG thinks they mean allyl-alcohol +C3H5OH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + +CH2CCH2OH +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + +CH2OCHO +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +CH3OCO +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} + +// RMG does not like this: "forbidden by CO3." so removing for now -- RHW +// CH3OC*OO +// 1 C 0 {2,S} +// 2 O 0 {1,S} {3,S} +// 3 C 0 {2,S} {4,D} {5,S} +// 4 O 0 {3,D} +// 5 O 1 {3,S} + +// RMG does not like this: "forbidden by CO3" so removing for now -- RHW +//CH3OC*OOO +//1 C 0 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,D} {5,S} +//4 O 0 {3,D} +//5 O 0 {3,S} {6,S} +//6 O 1 {5,S} + +// RMG does not like this: "forbidden by CO3" so removing for now -- RHW +//CH3OC*OOOH +//1 C 0 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,D} {5,S} +//4 O 0 {3,D} +//5 O 0 {3,S} {6,S} +//6 O 0 {5,S} + +// MRH believes this species to be the same as "HO2CH2OCHO" +//HOOCH2OCHO +//1 O 0 {2,D} +//2 C 0 {1,D} {3,S} +//3 O 0 {2,S} {4,S} +//4 C 0 {3,S} {5,S} +//5 O 0 {4,S} {6,S} +//6 O 0 {5,S} + +OOCH2OCHO +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 1 {5,S} + +HOOCH2OC*O +1 O 0 {2,D} +2 C 1 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} + +// RMG does not like this: "forbidden by CO3" so removing for now -- RHW +//CH2OC*OOOH +//1 C 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,D} {5,S} +//4 O 0 {3,D} +//5 O 0 {3,S} {6,S} +//6 O 0 {5,S} +// +//CYOCH2OC*O +//1 C 0 {2,S} {4,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,S} {5,D} +//4 O 0 {1,S} {3,S} +//5 O 0 {3,D} +// +//OOCH2OC*OOOH +//1 O 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,S} +//4 O 0 {3,S} {5,S} +//5 C 0 {4,S} {6,D} {7,S} +//6 O 0 {5,D} +//7 O 0 {5,S} {8,S} +//8 O 0 {7,S} +// +//HOOCH2OC*OOO +//1 O 0 {2,D} +//2 C 0 {1,D} {3,S} {7,S} +//3 O 0 {2,S} {4,S} +//4 C 0 {3,S} {5,S} +//5 O 0 {4,S} {6,S} +//6 O 0 {5,S} +//7 O 0 {2,S} {8,S} +//8 O 1 {7,S} +// +//O*CHOC*OOOH +//1 O 0 {2,D} +//2 C 0 {1,D} {3,S} {6,S} +//3 O 0 {2,S} {4,S} +//4 C 0 {3,S} {5,D} +//5 O 0 {4,D} +//6 O 0 {2,S} {7,S} +//7 O 0 {6,S} + + +CHOOCO +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} + +EF +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +EFF +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} + +EFP +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +EFS +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +ME +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 C 0 {4,S} + +ME2J +1 C 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 C 0 {4,S} + +MEMJ +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 C 1 {4,S} + +C2H3CHOCH2 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 O 0 {3,S} {5,S} +5 C 0 {4,S} {3,S} + +C2H3COCH3 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 C 0 {3,S} + +C2H5CHCO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,D} +5 O 0 {4,D} + +C2H5COCH2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 C 1 {3,S} + +C2H5COCH3 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 C 0 {3,S} + +C3H6CHO-1 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +C3H6CHO-2 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +C3H6CHO-3 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +C3H6OOH2-2 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} + +C4H10 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} C4H4O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,T} -3 C 0 {1,S} {5,D} -4 C 0 {2,T} -5 O 0 {3,D} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} C4H5-2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 C 1 {1,S} -4 C 0 {2,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} {4,S} +4 C 0 {3,S} C4H5-I -1 C 1 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 C 0 {2,D} +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} C4H5-N -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 1 {1,D} -4 C 0 {2,D} +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} C4H6 -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 C 0 {2,D} - -C4H6-2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} C4H612 -1 C 0 {2,D} {3,D} -2 C 0 {1,D} {4,S} -3 C 0 {1,D} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} + +C4H6-2 +1 C 0 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} {4,S} +4 C 0 {3,S} C4H6O23 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 0 {3,S} {5,S} -5 C 0 {1,S} {4,S} +1 O 0 {2,S} {5,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {1,S} C4H6O25 -1 O 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} {5,S} -5 C 0 {1,S} {4,S} +1 O 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 C 0 {4,S} {1,S} C4H71-1 -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 1 {1,D} -4 C 0 {2,S} +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} C4H71-2 -1 C 1 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} C4H71-3 -1 C 0 {2,S} {3,D} -2 C 1 {1,S} {4,S} -3 C 0 {1,D} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} C4H71-4 -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 C 1 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} C4H72-2 -1 C 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 0 {3,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} C4H7O -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,D} -3 C 0 {1,S} -4 O 1 {1,S} -5 C 0 {2,D} - -C4H8-1 -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 1 {3,S} C4H8-2 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} C4H8O1-2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} -4 C 0 {1,S} {5,S} -5 C 0 {4,S} +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {1,S} {2,S} C4H8O1-3 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {4,S} -4 C 0 {2,S} {3,S} -5 C 0 {1,S} +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 0 {1,S} {3,S} C4H8O1-4 -1 C 0 {2,S} {5,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 O 0 {1,S} {4,S} +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {1,S} {4,S} C4H8O2-3 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {3,S} {5,S} -3 O 0 {1,S} {2,S} -4 C 0 {1,S} -5 C 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 0 {2,S} {3,S} C4H8OH-1 -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {4,S} -4 C 0 {3,S} -5 O 0 {2,S} +1 C 0 {2,S} {5,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {1,S} + +// C4H8OH-1 could also be +//1 C 1 {2,S} +//2 C 0 {1,S} {3,S} {5,S} +//3 C 0 {2,S} {4,S} +//4 C 0 {3,S} +//5 O 0 {2,S} C4H8OH-1O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {6,S} -3 C 0 {1,S} {5,S} -4 O 0 {1,S} {7,S} -5 C 0 {3,S} -6 O 0 {2,S} -7 O 1 {4,S} +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {1,S} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} + +// C4H8OH-1O2 could also be +//1 C 0 {2,S} {6,S} +//2 C 0 {1,S} {3,S} {5,S} +//3 C 0 {2,S} {4,S} +//4 C 0 {3,S} +//5 O 0 {2,S} +//6 O 0 {1,S} {7,S} +//7 O 1 {6,S} C4H8OH-2 -1 C 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,S} -5 C 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} C4H8OH-2O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 0 {2,S} -7 O 1 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} +5 O 0 {2,S} +6 O 0 {3,S} {7,S} +7 O 1 {6,S} C4H8OOH1-1 -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 C 0 {4,S} {6,S} -6 C 0 {5,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 0 {5,S} C4H8OOH1-2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} {6,S} -5 O 0 {3,S} -6 C 0 {4,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 0 {5,S} C4H8OOH1-2O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {6,S} -4 O 0 {1,S} {7,S} -5 O 0 {2,S} {8,S} -6 C 0 {3,S} -7 O 1 {4,S} -8 O 0 {5,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {7,S} +5 C 0 {4,S} {6,S} +6 C 0 {5,S} +7 O 0 {4,S} {8,S} +8 O 1 {7,S} C4H8OOH1-3 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 1 {2,S} {6,S} -5 O 0 {3,S} -6 C 0 {4,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 1 {4,S} {6,S} +6 C 0 {5,S} C4H8OOH1-3O2 -1 C 0 {2,S} {4,S} {6,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {5,S} -4 O 0 {1,S} {7,S} -5 O 0 {3,S} {8,S} -6 C 0 {1,S} -7 O 1 {4,S} -8 O 0 {5,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} {7,S} +6 C 0 {5,S} +7 O 0 {5,S} {8,S} +8 O 1 {7,S} C4H8OOH1-4 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} {6,S} -5 O 0 {3,S} -6 C 1 {4,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 1 {5,S} C4H8OOH1-4O2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 C 0 {2,S} {6,S} -5 O 0 {3,S} {7,S} -6 O 0 {4,S} {8,S} -7 O 0 {5,S} -8 O 1 {6,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 0 {5,S} {7,S} +7 O 0 {6,S} {8,S} +8 O 1 {7,S} C4H8OOH2-1 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 1 {1,S} -5 C 0 {2,S} -6 O 0 {3,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} C4H8OOH2-1O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {6,S} -4 O 0 {1,S} {7,S} -5 O 0 {2,S} {8,S} -6 C 0 {3,S} -7 O 0 {4,S} -8 O 1 {5,S} +1 C 0 {2,S} {7,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} +7 O 0 {1,S} {8,S} +8 O 1 {7,S} C4H8OOH2-2 -1 C 0 {2,S} -2 C 1 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} C4H8OOH2-3 -1 C 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} C4H8OOH2-3O2 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} {6,S} -3 O 0 {1,S} {7,S} -4 O 0 {2,S} {8,S} -5 C 0 {1,S} -6 C 0 {2,S} -7 O 0 {3,S} -8 O 1 {4,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} {7,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} +7 O 0 {3,S} {8,S} +8 O 1 {7,S} C4H8OOH2-4 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 C 1 {2,S} -6 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} C4H8OOH2-4O2 -1 C 0 {2,S} {4,S} {6,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {5,S} -4 O 0 {1,S} {7,S} -5 O 0 {3,S} {8,S} -6 C 0 {1,S} -7 O 0 {4,S} -8 O 1 {5,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {7,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} +7 O 0 {4,S} {8,S} +8 O 1 {7,S} C6H2 -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {4,S} -3 C 0 {1,S} {5,T} -4 C 0 {2,S} {6,T} -5 C 0 {3,T} -6 C 0 {4,T} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} {5,S} +5 C 0 {4,S} {6,T} +6 C 0 {5,T} C6H3 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {5,T} -4 C 0 {2,S} {6,T} -5 C 0 {3,T} -6 C 0 {4,T} - -CC3H4 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,D} -3 C 0 {1,S} {2,D} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 1 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 C 0 {4,S} {6,T} +6 C 0 {5,T} CC4H8O -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {4,S} -4 O 0 {2,S} {3,S} -5 C 0 {1,S} - -CH -1 C 3 - -CH2 -1 C 2T +1 O 0 {4,S} {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} {1,S} +5 C 0 {3,S} -CH2(S) -1 C 2S - -CH2CCH2OH -1 C 1 {2,S} {3,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,D} -4 O 0 {2,S} +C-C6H4 +1 C 0 {6,T} {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {6,S} +6 C 0 {5,S} {1,T} CH2CH2CHO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 1 {1,S} -4 O 0 {2,D} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} CH2CH2COCH3 -1 C 0 {2,S} {3,S} {4,D} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,D} -5 C 1 {2,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,D} +4 C 0 {3,S} +5 O 0 {3,D} CH2CHCHCHO -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {5,D} -4 C 1 {2,S} -5 O 0 {3,D} - -CH2CHO -1 C 0 {2,S} {3,D} -2 C 1 {1,S} -3 O 0 {1,D} +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} CH2CHOOHCOCH3 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 1 {1,S} -5 C 0 {2,S} -6 O 0 {2,D} -7 O 0 {3,S} - -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} - -CH2O -1 C 0 {2,D} -2 O 0 {1,D} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} {5,D} +4 C 0 {3,S} +5 O 0 {3,D} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} CH2O2H -1 C 1 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} CH2OC*OOOH -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,D} -5 C 1 {2,S} -6 O 0 {3,S} - -CH2OCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 1 {2,S} -5 O 0 {3,S} - -CH2OCHO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 1 {1,S} -4 O 0 {2,D} - -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} - -CH3 -1 C 1 +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} CH3CHCHCHO -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} CH3CHCHCO -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 1 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} - -CH3CHCO -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} CH3CHCOCH3 -1 C 0 {2,S} {3,S} {4,D} -2 C 1 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,D} -5 C 0 {2,S} - -CH3CHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} -3 O 0 {1,D} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,D} +4 C 0 {3,S} +5 O 0 {3,D} CH3CHOOCOCH3 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 0 {2,D} -7 O 1 {3,S} - -CH3CO -1 C 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} - -CH3CO2 -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} -3 O 0 {1,D} -4 O 1 {1,S} - -CH3CO3 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,D} -3 O 0 {2,S} {5,S} -4 O 0 {2,D} -5 O 1 {3,S} - -CH3CO3H -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,D} -5 O 0 {2,S} - -CH3COCH2 -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 0 {1,S} -4 C 1 {1,S} - -CH3COCH2O -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,D} -4 C 0 {1,S} -5 O 1 {2,S} - -CH3COCH2O2 -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 C 0 {1,S} -6 O 1 {3,S} - -CH3COCH2O2H -1 C 0 {2,S} {4,D} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 O 0 {1,D} -5 C 0 {1,S} -6 O 0 {3,S} - -CH3COCH3 -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 C 0 {1,S} -4 C 0 {1,S} - -CH3O -1 C 0 {2,S} -2 O 1 {1,S} - -CH3O2 -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} - -CH3O2H -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} {5,D} +4 C 0 {3,S} +5 O 0 {3,D} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} CH3OC*OO -1 C 0 {3,S} -2 C 0 {3,S} {4,D} {5,S} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} -5 O 1 {2,S} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 1 {3,S} CH3OC*OOO -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,D} -5 C 0 {2,S} -6 O 1 {3,S} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {6,S} +6 O 1 {5,S} CH3OC*OOOH -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,D} -5 C 0 {2,S} -6 O 0 {3,S} - -CH3OCH2 -1 C 0 {3,S} -2 C 1 {3,S} -3 O 0 {1,S} {2,S} - -CH3OCH2O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 1 {2,S} - -CH3OCH2O2 -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 1 {3,S} - -CH3OCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 0 {3,S} - -CH3OCH3 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} - -CH3OCHO -1 C 0 {3,S} -2 C 0 {3,S} {4,D} -3 O 0 {1,S} {2,S} -4 O 0 {2,D} - -CH3OCO -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} - -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} - -CH4 -1 C 0 - -CHOOCO -1 C 0 {2,S} {4,D} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {5,D} -4 O 0 {1,D} -5 O 0 {3,D} - -CO -1 C 2T {2,D} -2 O 0 {1,D} - -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 O 0 {3,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} CYOCH2OC*O -1 C 0 {2,S} {3,S} {5,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {4,S} -4 C 0 {2,S} {3,S} -5 O 0 {1,D} - -EF -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} - -EFF -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 1 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} - -EFP -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 1 {2,S} -5 O 0 {3,D} - -EFS -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} - -H -1 H 1 - -H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 O 0 {4,S} {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {1,S} {5,D} +5 O 0 {4,D} +// MRH is not 100% certain about the identity of this species H2C4O -1 C 0 {2,D} {3,D} -2 C 0 {1,D} {4,D} -3 C 0 {1,D} {5,D} -4 C 0 {2,D} -5 O 0 {3,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} {4,D} +4 C 0 {3,D} {5,D} +5 O 0 {4,D} H2CC -1 C 0 {2,D} -2 C 2S {1,D} - -H2O -1 O 0 - -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} - -HCCO -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 O 0 {1,D} - -HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} -3 O 0 {1,S} - -HCO -1 C 1 {2,D} -2 O 0 {1,D} - -HCOOH -1 C 0 {2,S} {3,D} -2 O 0 {1,S} -3 O 0 {1,D} - -HO2 -1 O 0 {2,S} -2 O 1 {1,S} - -HO2CH2OCHO -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} {6,D} -5 O 0 {3,S} -6 O 0 {4,D} - -HO2CHO -1 C 0 {2,S} {4,D} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} -4 O 0 {1,D} - -HOC3H6O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 O 0 {2,S} -6 O 1 {3,S} - -HOCH2O -1 C 0 {2,S} {3,S} -2 O 0 {1,S} -3 O 1 {1,S} - -HOCH2O2 -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} -4 O 1 {2,S} - -HOCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} -4 O 0 {2,S} - -HOCH2OCO -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} -4 C 1 {2,S} {5,D} -5 O 0 {4,D} - -HOOCH2OC*O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 1 {1,S} {5,D} -4 O 0 {2,S} {6,S} -5 O 0 {3,D} -6 O 0 {4,S} +1 C 0 {2,D} +2 C 2 {1,D} HOOCH2OC*OOO -1 C 0 {2,S} {4,S} {6,D} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {5,S} -4 O 0 {1,S} {7,S} -5 O 0 {3,S} {8,S} -6 O 0 {1,D} -7 O 1 {4,S} -8 O 0 {5,S} +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 C 0 {4,S} {6,D} {7,S} +6 O 0 {5,D} +7 O 0 {5,S} {8,S} +8 O 1 {7,S} IC3H5CHO -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,D} -3 C 0 {1,D} -4 C 0 {1,S} -5 O 0 {2,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} IC3H5CO -1 C 0 {2,S} {3,D} {4,S} -2 C 1 {1,S} {5,D} -3 C 0 {1,D} -4 C 0 {1,S} -5 O 0 {2,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 1 {2,S} {5,D} +5 O 0 {4,D} IC3H5O2HCHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 1 {1,S} -5 C 0 {1,S} -6 O 0 {2,D} -7 O 0 {3,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} {6,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} IC3H5OH -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 C 0 {1,S} -4 O 0 {1,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} IC3H6CHO -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,D} -3 C 1 {1,S} -4 C 0 {1,S} -5 O 0 {2,D} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} IC3H6CO -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,D} - -IC3H7 -1 C 1 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,D} +3 C 0 {2,S} +4 C 0 {2,D} {5,D} +5 O 0 {4,D} IC3H7CHO -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} IC3H7CO -1 C 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} {5,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,D} - -IC3H7O -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 O 1 {1,S} - -IC3H7O2 -1 C 0 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 1 {2,S} - -IC3H7O2H -1 C 0 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 1 {2,S} {5,D} +5 O 0 {4,D} IC4H10 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} IC4H6OH -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,D} -4 C 1 {1,S} -5 O 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 1 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} IC4H7 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 C 1 {1,S} -4 C 0 {1,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 1 {2,S} +4 C 0 {2,S} IC4H7O -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,D} -4 C 0 {1,S} -5 O 1 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 1 {4,S} IC4H7OH -1 C 0 {2,S} {3,D} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,D} -4 C 0 {1,S} -5 O 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} IC4H7OOH -1 C 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} -4 C 0 {2,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} IC4H8 -1 C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 C 0 {1,S} -4 C 0 {1,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} +// MRH is not 100% certain of this species IC4H8O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {3,S} -3 C 0 {1,S} {2,S} -4 C 0 {1,S} -5 C 0 {1,S} +1 O 0 {3,S} {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {1,S} {4,S} {5,S} +4 C 0 {3,S} +5 C 0 {3,S} IC4H8O2H-I -1 C 0 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 C 0 {1,S} -5 C 1 {1,S} -6 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 1 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} IC4H8O2H-T -1 C 1 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {3,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} IC4H8OH -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} +1 C 0 {2,S} {5,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} +5 O 0 {1,S} + +//IC4H8OH could also be +//1 C 1 {2,S} +//2 C 0 {1,S} {3,S} {4,S} {5,S} +//3 C 0 {2,S} +//4 C 0 {2,S} +//5 O 0 {2,S} IC4H8OOH-IO2 -1 C 0 {2,S} {3,S} {6,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {4,S} -4 O 0 {3,S} {7,S} -5 O 0 {2,S} {8,S} -6 C 0 {1,S} -7 O 0 {4,S} -8 O 1 {5,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {7,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} +7 O 0 {3,S} {8,S} +8 O 1 {7,S} IC4H8OOH-TO2 -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {7,S} -4 O 0 {2,S} {8,S} -5 C 0 {1,S} -6 C 0 {1,S} -7 O 1 {3,S} -8 O 0 {4,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {7,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} +7 O 0 {2,S} {8,S} +8 O 1 {7,S} IC4H9 -1 C 0 {2,S} {3,S} {4,S} -2 C 1 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} +1 C 0 {2,S} {3,S} {4,S} +2 C 1 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} IC4H9O -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 1 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,S} +5 O 1 {4,S} IC4H9O2 -1 C 0 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 1 {3,S} +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 0 {2,S} {6,S} +6 O 1 {5,S} IC4H9O2H -1 C 0 {2,S} {4,S} {5,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {6,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {3,S} - +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} + +// MRH is not 100% certain of this +// Perhaps the reaction IC4KETII = CH2O+C2H5CO+OH should be ... +// IC4KETII = CH2O+CH3CHCHO+OH (mechanism does not have CH3CHCHO) +// Based on nomenclature of IC4KETIT, MRH is confident +// this species definition is correct, and reaction in mechanism is incorrect. IC4KETII -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {6,D} -4 O 0 {2,S} {7,S} -5 C 0 {1,S} -6 O 0 {3,D} -7 O 0 {4,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {5,S} +4 C 0 {2,S} {7,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} +7 O 0 {4,D} IC4KETIT -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {7,D} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {3,S} -7 O 0 {2,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 C 0 {2,S} {7,D} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} +7 O 0 {4,D} IO2C4H8OH -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,S} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {2,S} -7 O 1 {3,S} +1 C 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} {4,S} {6,S} +3 C 0 {2,S} +4 C 0 {2,S} +5 O 0 {1,S} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} + +//IO2C4H8OH could also be +//1 C 0 {2,S} {6,S} +//2 C 0 {1,S} {3,S} {4,S} {5,S} +//3 C 0 {2,S} +//4 C 0 {2,S} +//5 O 0 {2,S} +//6 O 0 {1,S} {7,S} +//7 O 1 {6,S} L-C6H4 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,S} -3 C 0 {1,S} {5,T} -4 C 0 {2,S} {6,T} -5 C 0 {3,T} -6 C 0 {4,T} - -ME -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,D} -5 C 0 {2,S} - -ME2J -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 C 1 {1,S} -4 O 0 {1,D} -5 C 0 {2,S} - -MEMJ -1 C 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 O 0 {1,D} -5 C 1 {2,S} - -NC3H7 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} -3 C 0 {1,S} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 C 0 {4,S} {6,T} +6 C 0 {5,T} NC3H7CHO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} NC3H7CO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 1 {1,S} {5,D} -4 C 0 {2,S} -5 O 0 {3,D} - -NC3H7O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 O 1 {2,S} - -NC3H7O2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 1 {3,S} - -NC3H7O2H -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} NC4KET12 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {6,D} -3 C 0 {1,S} {5,S} -4 O 0 {1,S} {7,S} -5 C 0 {3,S} -6 O 0 {2,D} -7 O 0 {4,S} +1 C 0 {2,S} {5,D} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {1,D} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} NC4KET13 -1 C 0 {2,S} {3,S} {5,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 C 0 {2,S} {7,D} -5 C 0 {1,S} -6 O 0 {3,S} -7 O 0 {4,D} +1 C 0 {2,S} {5,D} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} +5 O 0 {1,D} +6 O 0 {3,S} {7,S} +7 O 0 {6,S} NC4KET14 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 C 0 {2,S} {6,D} -5 O 0 {3,S} {7,S} -6 O 0 {4,D} -7 O 0 {5,S} +1 C 0 {2,S} {5,D} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {6,S} +5 O 0 {1,D} +6 O 0 {4,S} {7,S} +7 O 0 {6,S} NC4KET21 -1 C 0 {2,S} {3,S} {5,D} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {6,S} -4 O 0 {2,S} {7,S} -5 O 0 {1,D} -6 C 0 {3,S} -7 O 0 {4,S} +1 C 0 {2,S} {6,S} +2 C 0 {1,S} {3,S} {5,D} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,D} +6 O 0 {1,S} {7,S} +7 O 0 {6,S} NC4KET23 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 0 {2,D} -7 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,D} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} +5 O 0 {2,D} +6 O 0 {3,S} {7,S} +7 O 0 {6,S} NC4KET24 -1 C 0 {2,S} {5,S} {6,D} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {7,S} -5 C 0 {1,S} -6 O 0 {1,D} -7 O 0 {4,S} - -O -1 O 2T +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,D} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {6,S} +5 O 0 {2,D} +6 O 0 {4,S} {7,S} +7 O 0 {6,S} O*CHOC*OOOH -1 C 0 {2,S} {3,S} {5,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {6,S} -4 C 0 {2,S} {7,D} -5 O 0 {1,D} -6 O 0 {3,S} -7 O 0 {4,D} - -O2 -1 O 1 {2,S} -2 O 1 {1,S} - -O2C2H4OH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 O 0 {2,S} -5 O 1 {3,S} +1 C 0 {2,S} {3,D} +2 O 0 {1,S} {4,S} +3 O 0 {1,D} +4 C 0 {2,S} {5,D} {6,S} +5 O 0 {4,D} +6 O 0 {4,S} {7,S} +7 O 0 {6,S} O2C4H8CHO -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {7,D} -4 O 0 {2,S} {8,S} -5 C 0 {1,S} -6 C 0 {1,S} -7 O 0 {3,D} -8 O 1 {4,S} - -O2CH2OCH2O2H -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} {4,S} -4 O 0 {3,S} {6,S} -5 O 0 {2,S} {7,S} -6 O 0 {4,S} -7 O 1 {5,S} - -O2CHO -1 C 0 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {7,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 0 {1,S} {6,D} +6 O 0 {5,D} +7 O 0 {2,S} {8,S} +8 O 1 {7,S} O2HC4H8CO -1 C 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 {1,S} {4,S} -3 C 1 {1,S} {7,D} -4 O 0 {2,S} {8,S} -5 C 0 {1,S} -6 C 0 {1,S} -7 O 0 {3,D} -8 O 0 {4,S} - -OCH2O2H -1 C 0 {2,S} {3,S} -2 O 0 {1,S} {4,S} -3 O 1 {1,S} -4 O 0 {2,S} - -OCH2OCHO -1 C 0 {3,S} {4,S} -2 C 0 {3,S} {5,D} -3 O 0 {1,S} {2,S} -4 O 1 {1,S} -5 O 0 {2,D} - -OCHO -1 C 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} - -OH -1 O 1 +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {7,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 1 {1,S} {6,D} +6 O 0 {5,D} +7 O 0 {2,S} {8,S} +8 O 0 {7,S} OOCH2OC*OOOH -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 C 0 {4,S} {6,D} {7,S} -6 O 0 {5,D} -7 O 0 {5,S} {8,S} -8 O 0 {7,S} - -OOCH2OCHO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,D} -4 O 0 {2,S} {6,S} -5 O 0 {3,D} -6 O 1 {4,S} - -PC2H4OH -1 C 0 {2,S} {3,S} -2 C 1 {1,S} -3 O 0 {1,S} +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 C 0 {4,S} {6,D} {7,S} +6 O 0 {5,D} +7 O 0 {5,S} {8,S} +8 O 0 {7,S} PC4H9 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 1 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} PC4H9O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 C 0 {2,S} -5 O 1 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 1 {4,S} PC4H9O2 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 O 0 {2,S} {6,S} -5 C 0 {3,S} -6 O 1 {4,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 1 {5,S} PC4H9O2H -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {5,S} -4 O 0 {2,S} {6,S} -5 C 0 {3,S} -6 O 0 {4,S} - -SC2H4OH -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 O 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} SC3H5CHO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} {5,D} -4 C 0 {2,D} -5 O 0 {3,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} SC3H5CO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 1 {1,S} {5,D} -4 C 0 {2,D} -5 O 0 {3,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} SC4H9 -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} SC4H9O -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 C 0 {1,S} -4 O 1 {1,S} -5 C 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 1 {2,S} SC4H9O2 -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 1 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 1 {5,S} SC4H9O2H -1 C 0 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 C 0 {1,S} -5 C 0 {2,S} -6 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} TC3H6CHO -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,D} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} TC3H6O2CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {2,D} -7 O 1 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {6,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} TC3H6O2HCO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 {1,S} {6,D} -3 O 0 {1,S} {7,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {2,D} -7 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {6,S} +3 C 0 {2,S} +4 C 1 {2,S} {5,D} +5 O 0 {4,D} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} TC3H6OCHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 1 {1,S} -6 O 0 {2,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {6,S} +3 C 0 {2,S} +4 C 0 {2,S} {5,D} +5 O 0 {4,D} +6 O 1 {2,S} TC3H6OH -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 O 0 {1,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} TC3H6OHCHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,D} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {1,S} -6 O 0 {2,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 O 0 {2,S} +5 C 0 {2,S} {6,D} +6 O 0 {5,D} TC4H8CHO -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,D} -3 C 1 {1,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {2,D} +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 1 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 0 {1,S} {6,D} +6 O 0 {5,D} TC4H8O2H-I -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 1 {1,S} -6 O 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 C 1 {2,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} TC4H8OOH-IO2 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 C 0 {2,S} -4 C 0 {2,S} {7,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} -7 O 0 {4,S} {8,S} -8 O 1 {7,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 C 0 {2,S} {7,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} +7 O 0 {4,S} {8,S} +8 O 1 {7,S} TC4H9 -1 C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} +1 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} TC4H9O -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 1 {1,S} +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 1 {1,S} TC4H9O2 -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 1 {2,S} +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 0 {1,S} {6,S} +6 O 1 {5,S} TC4H9O2H -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 0 {1,S} -6 O 0 {2,S} - +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 0 {1,S} {6,S} +6 O 0 {5,S} \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/GRI-HCO/pdepreactions.txt b/output/RMG_database/kinetics_libraries/GRI-HCO/pdepreactions.txt index da597abeaf..f4057b547f 100644 --- a/output/RMG_database/kinetics_libraries/GRI-HCO/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/GRI-HCO/pdepreactions.txt @@ -1,8 +1,10 @@ +// This is a selection from GRI-Mech3.0 seed mechanism. +// It's purpose is to selectively over-rule parts of a different seed mechanism. + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -HCO + M <=> H + CO + M 1.870e+17 -1.000 17000.00 0 0 0 -H2/2.00/ H2/2.00/ CO2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ CH4/2.00/ C2H6/3.00/ C2H6/3.00/ H2O/0.00/ - +HCO + M <=> H + CO + M 1.870E+17 -1.000 17000.00 0.0 0.0 0.0 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ diff --git a/output/RMG_database/kinetics_libraries/GRI-HCO/reactions.txt b/output/RMG_database/kinetics_libraries/GRI-HCO/reactions.txt index 547b429370..243046cc16 100644 --- a/output/RMG_database/kinetics_libraries/GRI-HCO/reactions.txt +++ b/output/RMG_database/kinetics_libraries/GRI-HCO/reactions.txt @@ -1,6 +1,9 @@ +// This is a selection from GRI-Mech3.0 seed mechanism. +// It's purpose is to selectively over-rule parts of a different seed mechanism. + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -HCO + H2O <=> H + CO + H2O 1.500e+12 -1.000 17000.00 0 0 0 +HCO + H2O <=> H + CO + H2O 1.500E+18 -1.000 17000.00 0.0 0.0 0.0 diff --git a/output/RMG_database/kinetics_libraries/GRI-HCO/species.txt b/output/RMG_database/kinetics_libraries/GRI-HCO/species.txt index 3f7de969c9..033865e907 100644 --- a/output/RMG_database/kinetics_libraries/GRI-HCO/species.txt +++ b/output/RMG_database/kinetics_libraries/GRI-HCO/species.txt @@ -1,30 +1,33 @@ -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} - -CH4 -1 C 0 - -CO -1 C 2T {2,D} -2 O 0 {1,D} - -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} - -H -1 H 1 - -H2 -1 H 0 {2,S} -2 H 0 {1,S} - -H2O -1 O 0 - -HCO -1 C 1 {2,D} -2 O 0 {1,D} - +// This is a selection from GRI-Mech3.0 seed mechanism. +// It's purpose is to selectively over-rule parts of a different seed mechanism. + + +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} + +CH4 +1 C 0 + +HCO +1 C 1 {2,D} +2 O 0 {1,D} + +CO +1 C 2T {2,D} +2 O 0 {1,D} + +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +H +1 H 1 + +H2 +1 H 0 {2,S} +2 H 0 {1,S} + +H2O +1 O 0 \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/GRI-Mech3.0/pdepreactions.txt b/output/RMG_database/kinetics_libraries/GRI-Mech3.0/pdepreactions.txt index da6af1f41f..ae7b7ff675 100644 --- a/output/RMG_database/kinetics_libraries/GRI-Mech3.0/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/GRI-Mech3.0/pdepreactions.txt @@ -1,142 +1,171 @@ Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -O + O + M <=> O2 + M 1.200e+11 -1.000 0.00 0 0 0 -CO/1.75/ AR/0.83/ CH4/2.00/ C2H6/3.00/ H2O/15.40/ H2/2.40/ CO2/3.60/ - -O + H + M <=> OH + M 5.000e+11 -1.000 0.00 0 0 0 -CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ - -H + O2 + M <=> HO2 + M 2.800e+12 -0.860 0.00 0 0 0 -CO2/1.50/ N2/0.00/ CO/0.75/ C2H6/1.50/ H2O/0.00/ AR/0.00/ O2/0.00/ - -H + H + M <=> H2 + M 1.000e+12 -1.000 0.00 0 0 0 -CH4/2.00/ C2H6/3.00/ H2O/0.00/ H2/0.00/ CO2/0.00/ AR/0.63/ - -H + OH + M <=> H2O + M 2.200e+16 -2.000 0.00 0 0 0 -H2O/3.65/ C2H6/3.00/ H2/0.73/ AR/0.38/ CH4/2.00/ - -HCO + M <=> H + CO + M 1.870e+17 -1.000 17000.00 0 0 0 -H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/0.00/ - -O + CO (+M) <=> CO2 (+M) 1.800e+04 0.000 2385.00 0 0 0 -O2/6.00/ AR/0.50/ CO2/3.50/ C2H6/3.00/ H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ - LOW / 6.020e+08 0.000 3000.00/ - -H + CH2 (+M) <=> CH3 (+M) 6.000e+08 0.000 0.00 0 0 0 -AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ - LOW / 1.040e+20 -2.760 1600.00/ - TROE / 0.5620 91 5.8e+03 8.6e+03/ - -H + CH3 (+M) <=> CH4 (+M) 1.390e+10 -0.534 536.00 0 0 0 -CO/1.50/ CH4/3.00/ C2H6/3.00/ AR/0.70/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 2.620e+27 -4.760 2440.00/ - TROE / 0.7830 74 2.9e+03 7e+03/ - -H + HCO (+M) <=> CH2O (+M) 1.090e+06 0.480 -260.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ AR/0.70/ C2H6/3.00/ - LOW / 2.470e+18 -2.570 425.00/ - TROE / 0.7824 2.7e+02 2.8e+03 6.6e+03/ - -H + CH2O (+M) <=> CH2OH (+M) 5.400e+05 0.454 3600.00 0 0 0 -CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ - LOW / 1.270e+26 -4.820 6530.00/ - TROE / 0.7187 1e+02 1.3e+03 4.2e+03/ - -H + CH2O (+M) <=> CH3O (+M) 5.400e+05 0.454 2600.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ - LOW / 2.200e+24 -4.800 5560.00/ - TROE / 0.7580 94 1.6e+03 4.2e+03/ - -H + CH2OH (+M) <=> CH3OH (+M) 1.055e+06 0.500 86.00 0 0 0 -CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ - LOW / 4.360e+25 -4.650 5080.00/ - TROE / 0.6000 1e+02 9e+04 1e+04/ - -H + CH3O (+M) <=> CH3OH (+M) 2.430e+06 0.515 50.00 0 0 0 -CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 4.660e+35 -7.440 14080.00/ - TROE / 0.7000 1e+02 9e+04 1e+04/ - -H + C2H (+M) <=> C2H2 (+M) 1.000e+11 -1.000 0.00 0 0 0 -H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ AR/0.70/ - LOW / 3.750e+27 -4.800 1900.00/ - TROE / 0.6464 1.3e+02 1.3e+03 5.6e+03/ - -H + C2H2 (+M) <=> C2H3 (+M) 5.600e+06 0.000 2400.00 0 0 0 -AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ - LOW / 3.800e+34 -7.270 7220.00/ - TROE / 0.7507 98 1.3e+03 4.2e+03/ - -H + C2H3 (+M) <=> C2H4 (+M) 6.080e+06 0.270 280.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ AR/0.70/ C2H6/3.00/ - LOW / 1.400e+24 -3.860 3320.00/ - TROE / 0.7820 2.1e+02 2.7e+03 6.1e+03/ - -H + C2H4 (+M) <=> C2H5 (+M) 5.400e+05 0.454 1820.00 0 0 0 -CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 6.000e+35 -7.620 6970.00/ - TROE / 0.9753 2.1e+02 9.8e+02 4.4e+03/ - -H + C2H5 (+M) <=> C2H6 (+M) 5.210e+11 -0.990 1580.00 0 0 0 -C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ - LOW / 1.990e+35 -7.080 6685.00/ - TROE / 0.8422 1.2e+02 2.2e+03 6.9e+03/ - -H2 + CO (+M) <=> CH2O (+M) 4.300e+01 1.500 79600.00 0 0 0 -CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ - LOW / 5.070e+21 -3.420 84350.00/ - TROE / 0.9320 2e+02 1.5e+03 1e+04/ - -OH + OH (+M) <=> H2O2 (+M) 7.400e+07 -0.370 0.00 0 0 0 -CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ AR/0.70/ CO/1.50/ - LOW / 2.300e+12 -0.900 -1700.00/ - TROE / 0.7346 94 1.8e+03 5.2e+03/ - -OH + CH3 (+M) <=> CH3OH (+M) 2.790e+12 -1.430 1330.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ C2H6/3.00/ - LOW / 4.000e+30 -5.920 3140.00/ - TROE / 0.4120 2e+02 5.9e+03 6.4e+03/ - -CH + CO (+M) <=> HCCO (+M) 5.000e+07 0.000 0.00 0 0 0 -AR/0.70/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ CH4/2.00/ - LOW / 2.690e+22 -3.740 1936.00/ - TROE / 0.5757 2.4e+02 1.7e+03 5.1e+03/ - -CH2 + CO (+M) <=> CH2CO (+M) 8.100e+05 0.500 4510.00 0 0 0 -H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ - LOW / 2.690e+27 -5.110 7095.00/ - TROE / 0.5907 2.8e+02 1.2e+03 5.2e+03/ - -CH2(S) + H2O (+M) <=> CH3OH (+M) 4.820e+11 -1.160 1145.00 0 0 0 -CO/1.50/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 1.880e+32 -6.360 5040.00/ - TROE / 0.6027 2.1e+02 3.9e+03 1e+04/ - -CH3 + CH3 (+M) <=> C2H6 (+M) 6.770e+10 -1.180 654.00 0 0 0 -CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ - LOW / 3.400e+35 -7.030 2762.00/ - TROE / 0.6190 73 1.2e+03 1e+04/ - -C2H4 (+M) <=> H2 + C2H2 (+M) 8.000e+12 0.440 86770.00 0 0 0 -C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ AR/0.70/ CO/1.50/ CH4/2.00/ - LOW / 1.580e+51 -9.300 97800.00/ - TROE / 0.7345 1.8e+02 1e+03 5.4e+03/ - -CH + H2 (+M) <=> CH3 (+M) 1.970e+06 0.430 -370.00 0 0 0 -H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ - LOW / 4.820e+19 -2.800 590.00/ - TROE / 0.5780 1.2e+02 2.5e+03 9.4e+03/ - -H + CH2CO (+M) <=> CH2CHO (+M) 4.865e+05 0.422 -1755.00 0 0 0 -C2H6/3.00/ H2O/6.00/ H2/2.00/ AR/0.70/ CO2/2.00/ CO/1.50/ CH4/2.00/ - LOW / 1.012e+36 -7.630 3854.00/ - TROE / 0.4650 2e+02 1.8e+03 5.3e+03/ - -CH3 + C2H5 (+M) <=> C3H8 (+M) 9.430e+06 0.000 0.00 0 0 0 -C2H6/3.00/ H2O/6.00/ H2/2.00/ CO2/2.00/ CO/1.50/ AR/0.70/ CH4/2.00/ - LOW / 2.710e+68 -16.820 13065.00/ - TROE / 0.1527 2.9e+02 2.7e+03 7.7e+03/ - +O + O + M <=> O2 + M 1.200E+17 -1.000 .00 0.0 0.0 0.0 +H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ Ar/ .83/ +O + H + M <=> OH + M 5.000E+17 -1.000 .00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ +H + O2 + M <=> HO2 + M 2.800E+18 -.860 .00 0.0 0.0 0.0 +O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ Ar/ .00/ +H + H + M <=> H2 + M 1.000E+18 -1.000 .00 0.0 0.0 0.0 +H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ Ar/ .63/ +H + OH + M <=> H2O + M 2.200E+22 -2.000 .00 0.0 0.0 0.0 +H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ Ar/ .38/ +HCO + M <=> H + CO + M 1.870E+17 -1.000 17000.00 0.0 0.0 0.0 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +//NO + O + M <=> NO2 + M 1.060E+20 -1.410 .00 0.0 0.0 0.0 +//H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ +//NNH + M <=> N2 + H + M 1.300E+14 -.110 4980.00 0.0 0.0 0.0 +//H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ +//H + NO + M <=> HNO + M 4.480E+19 -1.320 740.00 0.0 0.0 0.0 +//H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ +//NCO + M <=> N + CO + M 3.100E+14 .000 54050.00 0.0 0.0 0.0 +//H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ +//HCN + M <=> H + CN + M 1.040E+29 -3.300 126600.00 0.0 0.0 0.0 +//H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ +//HNCO + M <=> NH + CO + M 1.180E+16 .000 84720.00 0.0 0.0 0.0 +//H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + +O + CO (+M) <=> CO2 (+M) 1.800E+10 .000 2385.00 0.0 0.0 0.0 +H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ Ar/ .50/ + LOW/ 6.020E+14 .000 3000.00/ + +//N2O (+M) <=> N2 + O (+M) 7.910E+10 .000 56020.00 0.0 0.0 0.0 +//H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .625/ +// LOW / 6.370E+14 .000 56640.00/ + +//H + HCN (+M) <=> H2CN (+M) 3.300E+13 .000 .00 0.0 0.0 0.0 +//H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ +// LOW / 1.400E+26 -3.400 1900.00/ + +H + CH2 (+M) <=> CH3 (+M) 6.000E+14 .000 .00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 1.040E+26 -2.760 1600.00/ + TROE/ .5620 91.00 5836.00 8552.00/ + +H + CH3 (+M) <=> CH4 (+M) 13.90E+15 -.534 536.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 2.620E+33 -4.760 2440.00/ + TROE/ .7830 74.00 2941.00 6964.00 / + +H + HCO (+M) <=> CH2O (+M) 1.090E+12 .480 -260.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 2.470E+24 -2.570 425.00/ + TROE/ .7824 271.00 2755.00 6570.00 / + +H + CH2O (+M) <=> CH2OH (+M) 5.400E+11 .454 3600.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 1.270E+32 -4.820 6530.00/ + TROE/ .7187 103.00 1291.00 4160.00 / + +H + CH2O (+M) <=> CH3O (+M) 5.400E+11 .454 2600.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 2.200E+30 -4.800 5560.00/ + TROE/ .7580 94.00 1555.00 4200.00 / + +H + CH2OH (+M) <=> CH3OH (+M) 1.055E+12 .500 86.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / + +H + CH3O (+M) <=> CH3OH (+M) 2.430E+12 .515 50.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / + +H + C2H (+M) <=> C2H2 (+M) 1.000E+17 -1.000 .00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 3.750E+33 -4.800 1900.00/ + TROE/ .6464 132.00 1315.00 5566.00 / + +H + C2H2 (+M) <=> C2H3 (+M) 5.600E+12 .000 2400.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 3.800E+40 -7.270 7220.00/ + TROE/ .7507 98.50 1302.00 4167.00 / + +H + C2H3 (+M) <=> C2H4 (+M) 6.080E+12 .270 280.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 1.400E+30 -3.860 3320.00/ + TROE/ .7820 207.50 2663.00 6095.00 / + +H + C2H4 (+M) <=> C2H5 (+M) 0.540E+12 .454 1820.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 0.600E+42 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / + +H + C2H5 (+M) <=> C2H6 (+M) 5.210E+17 -.990 1580.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 1.990E+41 -7.080 6685.00/ + TROE/ .8422 125.00 2219.00 6882.00 / + +H2 + CO (+M) <=> CH2O (+M) 4.300E+07 1.500 79600.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 5.070E+27 -3.420 84350.00/ + TROE/ .9320 197.00 1540.00 10300.00 / + +OH + OH (+M) <=> H2O2 (+M) 7.400E+13 -.370 .00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 2.300E+18 -.900 -1700.00/ + TROE/ .7346 94.00 1756.00 5182.00 / + +OH + CH3 (+M) <=> CH3OH (+M) 2.790E+18 -1.430 1330.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ + +CH + CO (+M) <=> HCCO (+M) 5.000E+13 .000 .00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 2.690E+28 -3.740 1936.00/ + TROE/ .5757 237.00 1652.00 5069.00 / + +CH2 + CO (+M) <=> CH2CO (+M) 8.100E+11 .500 4510.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ .5907 275.00 1226.00 5185.00 / + +CH2(S) + H2O (+M) <=> CH3OH (+M) 4.820E+17 -1.160 1145.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / + +CH3 + CH3 (+M) <=> C2H6 (+M) 6.770E+16 -1.180 654.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 3.400E+41 -7.030 2762.00/ + TROE/ .6190 73.20 1180.00 9999.00 / + +C2H4 (+M) <=> H2 + C2H2 (+M) 8.000E+12 .440 86770.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW / 1.580E+51 -9.300 97800.00/ + TROE/ .7345 180.00 1035.00 5417.00 / + +//CH + N2 (+M) <=> HCNN (+M) 3.100E+12 .150 .00 0.0 0.0 0.0 +//H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ 1.0/ +// LOW / 1.300E+25 -3.160 740.00/ +// TROE/ .6670 235.00 2117.00 4536.00 / + +CH + H2 (+M) <=> CH3 (+M) 1.970E+12 .430 -370.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW/ 4.820E+25 -2.80 590.0 / + TROE/ .578 122.0 2535.0 9365.0 / + +H + CH2CO (+M) <=> CH2CHO (+M) 4.865E+11 0.422 -1755.00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW/ 1.012E+42 -7.63 3854.0/ + TROE/ 0.465 201.0 1773.0 5333.0 / + +CH3 + C2H5 (+M) <=> C3H8 (+M) .9430E+13 .000 .00 0.0 0.0 0.0 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ + LOW/ 2.710E+74 -16.82 13065.0 / + TROE/ .1527 291.0 2742.0 7748.0 / + +//CH3 + C2H4 (+M) <=> C3H7 (+M) 2.550E+06 1.600 5700.00 0.0 0.0 0.0 +//H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ +// LOW/ 3.00E+63 -14.6 18170./ +// TROE/ .1894 277.0 8748.0 7891.0 / + +//H + C3H7 (+M) <=> C3H8 (+M) 3.613E+13 .000 .00 0.0 0.0 0.0 +//H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ Ar/ .70/ +// LOW/ 4.420E+61 -13.545 11357.0/ +// TROE/ .315 369.0 3285.0 6667.0 / \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/GRI-Mech3.0/reactions.txt b/output/RMG_database/kinetics_libraries/GRI-Mech3.0/reactions.txt index 12b1eedba5..cbf221517f 100644 --- a/output/RMG_database/kinetics_libraries/GRI-Mech3.0/reactions.txt +++ b/output/RMG_database/kinetics_libraries/GRI-Mech3.0/reactions.txt @@ -1,183 +1,295 @@ Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -O + H2 <=> H + OH 3.870e-02 2.700 6260.00 0 0 0 -O + HO2 <=> OH + O2 2.000e+07 0.000 0.00 0 0 0 -O + H2O2 <=> OH + HO2 9.630e+00 2.000 4000.00 0 0 0 -O + CH <=> H + CO 5.700e+07 0.000 0.00 0 0 0 -O + CH2 <=> H + HCO 8.000e+07 0.000 0.00 0 0 0 -O + CH2(S) <=> H2 + CO 1.500e+07 0.000 0.00 0 0 0 -O + CH2(S) <=> H + HCO 1.500e+07 0.000 0.00 0 0 0 -O + CH3 <=> H + CH2O 5.060e+07 0.000 0.00 0 0 0 -O + CH4 <=> OH + CH3 1.020e+03 1.500 8600.00 0 0 0 -O + HCO <=> OH + CO 3.000e+07 0.000 0.00 0 0 0 -O + HCO <=> H + CO2 3.000e+07 0.000 0.00 0 0 0 -O + CH2O <=> OH + HCO 3.900e+07 0.000 3540.00 0 0 0 -O + CH2OH <=> OH + CH2O 1.000e+07 0.000 0.00 0 0 0 -O + CH3O <=> OH + CH2O 1.000e+07 0.000 0.00 0 0 0 -O + CH3OH <=> OH + CH2OH 3.880e-01 2.500 3100.00 0 0 0 -O + CH3OH <=> OH + CH3O 1.300e-01 2.500 5000.00 0 0 0 -O + C2H <=> CH + CO 5.000e+07 0.000 0.00 0 0 0 -O + C2H2 <=> H + HCCO 1.350e+01 2.000 1900.00 0 0 0 -O + C2H2 <=> OH + C2H 4.600e+13 -1.410 28950.00 0 0 0 -O + C2H2 <=> CO + CH2 6.940e+00 2.000 1900.00 0 0 0 -O + C2H3 <=> H + CH2CO 3.000e+07 0.000 0.00 0 0 0 -O + C2H4 <=> CH3 + HCO 1.250e+01 1.830 220.00 0 0 0 -O + C2H5 <=> CH3 + CH2O 2.240e+07 0.000 0.00 0 0 0 -O + C2H6 <=> OH + C2H5 8.980e+01 1.920 5690.00 0 0 0 -O + HCCO <=> H + CO + CO 1.000e+08 0.000 0.00 0 0 0 -O + CH2CO <=> OH + HCCO 1.000e+07 0.000 8000.00 0 0 0 -O + CH2CO <=> CH2 + CO2 1.750e+06 0.000 1350.00 0 0 0 -O2 + CO <=> O + CO2 2.500e+06 0.000 47800.00 0 0 0 -O2 + CH2O <=> HO2 + HCO 1.000e+08 0.000 40000.00 0 0 0 -H + O2 + O2 <=> HO2 + O2 2.080e+07 -1.240 0.00 0 0 0 -H + O2 + H2O <=> HO2 + H2O 1.126e+07 -0.760 0.00 0 0 0 -H + O2 <=> O + OH 2.650e+10 -0.671 17041.00 0 0 0 -H + H + H2 <=> H2 + H2 9.000e+04 -0.600 0.00 0 0 0 -H + H + H2O <=> H2 + H2O 6.000e+07 -1.250 0.00 0 0 0 -H + H + CO2 <=> H2 + CO2 5.500e+08 -2.000 0.00 0 0 0 -H + HO2 <=> O + H2O 3.970e+06 0.000 671.00 0 0 0 -H + HO2 <=> O2 + H2 4.480e+07 0.000 1068.00 0 0 0 -H + HO2 <=> OH + OH 8.400e+07 0.000 635.00 0 0 0 -H + H2O2 <=> HO2 + H2 1.210e+01 2.000 5200.00 0 0 0 -H + H2O2 <=> OH + H2O 1.000e+07 0.000 3600.00 0 0 0 -H + CH <=> C + H2 1.650e+08 0.000 0.00 0 0 0 -H + CH2(S) <=> CH + H2 3.000e+07 0.000 0.00 0 0 0 -H + CH4 <=> CH3 + H2 6.600e+02 1.620 10840.00 0 0 0 -H + HCO <=> H2 + CO 7.340e+07 0.000 0.00 0 0 0 -H + CH2O <=> HCO + H2 5.740e+01 1.900 2742.00 0 0 0 -H + CH2OH <=> H2 + CH2O 2.000e+07 0.000 0.00 0 0 0 -H + CH2OH <=> OH + CH3 1.650e+05 0.650 -284.00 0 0 0 -H + CH2OH <=> CH2(S) + H2O 3.280e+07 -0.090 610.00 0 0 0 -H + CH3O <=> H + CH2OH 4.150e+01 1.630 1924.00 0 0 0 -H + CH3O <=> H2 + CH2O 2.000e+07 0.000 0.00 0 0 0 -H + CH3O <=> OH + CH3 1.500e+06 0.500 -110.00 0 0 0 -H + CH3O <=> CH2(S) + H2O 2.620e+08 -0.230 1070.00 0 0 0 -H + CH3OH <=> CH2OH + H2 1.700e+01 2.100 4870.00 0 0 0 -H + CH3OH <=> CH3O + H2 4.200e+00 2.100 4870.00 0 0 0 -H + C2H3 <=> H2 + C2H2 3.000e+07 0.000 0.00 0 0 0 -H + C2H4 <=> C2H3 + H2 1.325e+00 2.530 12240.00 0 0 0 -H + C2H5 <=> H2 + C2H4 2.000e+06 0.000 0.00 0 0 0 -H + C2H6 <=> C2H5 + H2 1.150e+02 1.900 7530.00 0 0 0 -H + HCCO <=> CH2(S) + CO 1.000e+08 0.000 0.00 0 0 0 -H + CH2CO <=> HCCO + H2 5.000e+07 0.000 8000.00 0 0 0 -H + CH2CO <=> CH3 + CO 1.130e+07 0.000 3428.00 0 0 0 -H + HCCOH <=> H + CH2CO 1.000e+07 0.000 0.00 0 0 0 -OH + H2 <=> H + H2O 2.160e+02 1.510 3430.00 0 0 0 -OH + OH <=> O + H2O 3.570e-02 2.400 -2110.00 0 0 0 -OH + HO2 <=> O2 + H2O 1.450e+07 0.000 -500.00 0 0 0 +O + H2 <=> H + OH 3.870E+04 2.700 6260.00 0.0 0.0 0.0 +O + HO2 <=> OH + O2 2.000E+13 .000 .00 0.0 0.0 0.0 +O + H2O2 <=> OH + HO2 9.630E+06 2.000 4000.00 0.0 0.0 0.0 +O + CH <=> H + CO 5.700E+13 .000 .00 0.0 0.0 0.0 +O + CH2 <=> H + HCO 8.000E+13 .000 .00 0.0 0.0 0.0 +O + CH2(S) <=> H2 + CO 1.500E+13 .000 .00 0.0 0.0 0.0 +O + CH2(S) <=> H + HCO 1.500E+13 .000 .00 0.0 0.0 0.0 +O + CH3 <=> H + CH2O 5.060E+13 .000 .00 0.0 0.0 0.0 +O + CH4 <=> OH + CH3 1.020E+09 1.500 8600.00 0.0 0.0 0.0 +O + HCO <=> OH + CO 3.000E+13 .000 .00 0.0 0.0 0.0 +O + HCO <=> H + CO2 3.000E+13 .000 .00 0.0 0.0 0.0 +O + CH2O <=> OH + HCO 3.900E+13 .000 3540.00 0.0 0.0 0.0 +O + CH2OH <=> OH + CH2O 1.000E+13 .000 .00 0.0 0.0 0.0 +O + CH3O <=> OH + CH2O 1.000E+13 .000 .00 0.0 0.0 0.0 +O + CH3OH <=> OH + CH2OH 3.880E+05 2.500 3100.00 0.0 0.0 0.0 +O + CH3OH <=> OH + CH3O 1.300E+05 2.500 5000.00 0.0 0.0 0.0 +O + C2H <=> CH + CO 5.000E+13 .000 .00 0.0 0.0 0.0 +O + C2H2 <=> H + HCCO 1.350E+07 2.000 1900.00 0.0 0.0 0.0 +O + C2H2 <=> OH + C2H 4.600E+19 -1.410 28950.00 0.0 0.0 0.0 +O + C2H2 <=> CO + CH2 6.940E+06 2.000 1900.00 0.0 0.0 0.0 +O + C2H3 <=> H + CH2CO 3.000E+13 .000 .00 0.0 0.0 0.0 +O + C2H4 <=> CH3 + HCO 1.250E+07 1.830 220.00 0.0 0.0 0.0 +O + C2H5 <=> CH3 + CH2O 2.240E+13 .000 .00 0.0 0.0 0.0 +O + C2H6 <=> OH + C2H5 8.980E+07 1.920 5690.00 0.0 0.0 0.0 +O + HCCO <=> H + CO + CO 1.000E+14 .000 .00 0.0 0.0 0.0 +O + CH2CO <=> OH + HCCO 1.000E+13 .000 8000.00 0.0 0.0 0.0 +O + CH2CO <=> CH2 + CO2 1.750E+12 .000 1350.00 0.0 0.0 0.0 +O2 + CO <=> O + CO2 2.500E+12 .000 47800.00 0.0 0.0 0.0 +O2 + CH2O <=> HO2 + HCO 1.000E+14 .000 40000.00 0.0 0.0 0.0 +H + O2 + O2 <=> HO2 + O2 2.080E+19 -1.240 .00 0.0 0.0 0.0 +H + O2 + H2O <=> HO2 + H2O 11.26E+18 -.760 .00 0.0 0.0 0.0 +//H + O2 + N2 <=> HO2 + N2 2.600E+19 -1.240 .00 0.0 0.0 0.0 +//H + O2 + Ar <=> HO2 + Ar 7.000E+17 -.800 .00 0.0 0.0 0.0 +H + O2 <=> O + OH 2.650E+16 -.6707 17041.00 0.0 0.0 0.0 +H + H + H2 <=> H2 + H2 9.000E+16 -.600 .00 0.0 0.0 0.0 +H + H + H2O <=> H2 + H2O 6.000E+19 -1.250 .00 0.0 0.0 0.0 +H + H + CO2 <=> H2 + CO2 5.500E+20 -2.000 .00 0.0 0.0 0.0 +H + HO2 <=> O + H2O 3.970E+12 .000 671.00 0.0 0.0 0.0 +H + HO2 <=> O2 + H2 4.480E+13 .000 1068.00 0.0 0.0 0.0 +H + HO2 <=> OH + OH 0.840E+14 .000 635.00 0.0 0.0 0.0 +H + H2O2 <=> HO2 + H2 1.210E+07 2.000 5200.00 0.0 0.0 0.0 +H + H2O2 <=> OH + H2O 1.000E+13 .000 3600.00 0.0 0.0 0.0 +H + CH <=> C + H2 1.650E+14 .000 .00 0.0 0.0 0.0 +H + CH2(S) <=> CH + H2 3.000E+13 .000 .00 0.0 0.0 0.0 +H + CH4 <=> CH3 + H2 6.600E+08 1.620 10840.00 0.0 0.0 0.0 +H + HCO <=> H2 + CO 7.340E+13 .000 .00 0.0 0.0 0.0 +H + CH2O <=> HCO + H2 5.740E+07 1.900 2742.00 0.0 0.0 0.0 +H + CH2OH <=> H2 + CH2O 2.000E+13 .000 .00 0.0 0.0 0.0 +H + CH2OH <=> OH + CH3 1.650E+11 .650 -284.00 0.0 0.0 0.0 +H + CH2OH <=> CH2(S) + H2O 3.280E+13 -.090 610.00 0.0 0.0 0.0 +H + CH3O <=> H + CH2OH 4.150E+07 1.630 1924.00 0.0 0.0 0.0 +H + CH3O <=> H2 + CH2O 2.000E+13 .000 .00 0.0 0.0 0.0 +H + CH3O <=> OH + CH3 1.500E+12 .500 -110.00 0.0 0.0 0.0 +H + CH3O <=> CH2(S) + H2O 2.620E+14 -.230 1070.00 0.0 0.0 0.0 +H + CH3OH <=> CH2OH + H2 1.700E+07 2.100 4870.00 0.0 0.0 0.0 +H + CH3OH <=> CH3O + H2 4.200E+06 2.100 4870.00 0.0 0.0 0.0 +H + C2H3 <=> H2 + C2H2 3.000E+13 .000 .00 0.0 0.0 0.0 +H + C2H4 <=> C2H3 + H2 1.325E+06 2.530 12240.00 0.0 0.0 0.0 +H + C2H5 <=> H2 + C2H4 2.000E+12 .000 .00 0.0 0.0 0.0 +H + C2H6 <=> C2H5 + H2 1.150E+08 1.900 7530.00 0.0 0.0 0.0 +H + HCCO <=> CH2(S) + CO 1.000E+14 .000 .00 0.0 0.0 0.0 +H + CH2CO <=> HCCO + H2 5.000E+13 .000 8000.00 0.0 0.0 0.0 +H + CH2CO <=> CH3 + CO 1.130E+13 .000 3428.00 0.0 0.0 0.0 +H + HCCOH <=> H + CH2CO 1.000E+13 .000 .00 0.0 0.0 0.0 +OH + H2 <=> H + H2O 2.160E+08 1.510 3430.00 0.0 0.0 0.0 +OH + OH <=> O + H2O 3.570E+04 2.400 -2110.00 0.0 0.0 0.0 +OH + HO2 <=> O2 + H2O 1.450E+13 .000 -500.00 0.0 0.0 0.0 DUPLICATE -OH + H2O2 <=> HO2 + H2O 2.000e+06 0.000 427.00 0 0 0 +OH + H2O2 <=> HO2 + H2O 2.000E+12 .000 427.00 0.0 0.0 0.0 DUPLICATE -OH + H2O2 <=> HO2 + H2O 1.700e+12 0.000 29410.00 0 0 0 +OH + H2O2 <=> HO2 + H2O 1.700E+18 .000 29410.00 0.0 0.0 0.0 DUPLICATE -OH + C <=> H + CO 5.000e+07 0.000 0.00 0 0 0 -OH + CH <=> H + HCO 3.000e+07 0.000 0.00 0 0 0 -OH + CH2 <=> H + CH2O 2.000e+07 0.000 0.00 0 0 0 -OH + CH2 <=> CH + H2O 1.130e+01 2.000 3000.00 0 0 0 -OH + CH2(S) <=> H + CH2O 3.000e+07 0.000 0.00 0 0 0 -OH + CH3 <=> CH2 + H2O 5.600e+01 1.600 5420.00 0 0 0 -OH + CH3 <=> CH2(S) + H2O 6.440e+11 -1.340 1417.00 0 0 0 -OH + CH4 <=> CH3 + H2O 1.000e+02 1.600 3120.00 0 0 0 -OH + CO <=> H + CO2 4.760e+01 1.228 70.00 0 0 0 -OH + HCO <=> H2O + CO 5.000e+07 0.000 0.00 0 0 0 -OH + CH2O <=> HCO + H2O 3.430e+03 1.180 -447.00 0 0 0 -OH + CH2OH <=> H2O + CH2O 5.000e+06 0.000 0.00 0 0 0 -OH + CH3O <=> H2O + CH2O 5.000e+06 0.000 0.00 0 0 0 -OH + CH3OH <=> CH2OH + H2O 1.440e+00 2.000 -840.00 0 0 0 -OH + CH3OH <=> CH3O + H2O 6.300e+00 2.000 1500.00 0 0 0 -OH + C2H <=> H + HCCO 2.000e+07 0.000 0.00 0 0 0 -OH + C2H2 <=> H + CH2CO 2.180e-10 4.500 -1000.00 0 0 0 -OH + C2H2 <=> H + HCCOH 5.040e-01 2.300 13500.00 0 0 0 -OH + C2H2 <=> C2H + H2O 3.370e+01 2.000 14000.00 0 0 0 -OH + C2H2 <=> CH3 + CO 4.830e-10 4.000 -2000.00 0 0 0 -OH + C2H3 <=> H2O + C2H2 5.000e+06 0.000 0.00 0 0 0 -OH + C2H4 <=> C2H3 + H2O 3.600e+00 2.000 2500.00 0 0 0 -OH + C2H6 <=> C2H5 + H2O 3.540e+00 2.120 870.00 0 0 0 -OH + CH2CO <=> HCCO + H2O 7.500e+06 0.000 2000.00 0 0 0 -HO2 + HO2 <=> O2 + H2O2 1.300e+05 0.000 -1630.00 0 0 0 +OH + C <=> H + CO 5.000E+13 .000 .00 0.0 0.0 0.0 +OH + CH <=> H + HCO 3.000E+13 .000 .00 0.0 0.0 0.0 +OH + CH2 <=> H + CH2O 2.000E+13 .000 .00 0.0 0.0 0.0 +OH + CH2 <=> CH + H2O 1.130E+07 2.000 3000.00 0.0 0.0 0.0 +OH + CH2(S) <=> H + CH2O 3.000E+13 .000 .00 0.0 0.0 0.0 +OH + CH3 <=> CH2 + H2O 5.600E+07 1.600 5420.00 0.0 0.0 0.0 +OH + CH3 <=> CH2(S) + H2O 6.440E+17 -1.340 1417.00 0.0 0.0 0.0 +OH + CH4 <=> CH3 + H2O 1.000E+08 1.600 3120.00 0.0 0.0 0.0 +OH + CO <=> H + CO2 4.760E+07 1.228 70.00 0.0 0.0 0.0 +OH + HCO <=> H2O + CO 5.000E+13 .000 .00 0.0 0.0 0.0 +OH + CH2O <=> HCO + H2O 3.430E+09 1.180 -447.00 0.0 0.0 0.0 +OH + CH2OH <=> H2O + CH2O 5.000E+12 .000 .00 0.0 0.0 0.0 +OH + CH3O <=> H2O + CH2O 5.000E+12 .000 .00 0.0 0.0 0.0 +OH + CH3OH <=> CH2OH + H2O 1.440E+06 2.000 -840.00 0.0 0.0 0.0 +OH + CH3OH <=> CH3O + H2O 6.300E+06 2.000 1500.00 0.0 0.0 0.0 +OH + C2H <=> H + HCCO 2.000E+13 .000 .00 0.0 0.0 0.0 +OH + C2H2 <=> H + CH2CO 2.180E-04 4.500 -1000.00 0.0 0.0 0.0 +OH + C2H2 <=> H + HCCOH 5.040E+05 2.300 13500.00 0.0 0.0 0.0 +OH + C2H2 <=> C2H + H2O 3.370E+07 2.000 14000.00 0.0 0.0 0.0 +OH + C2H2 <=> CH3 + CO 4.830E-04 4.000 -2000.00 0.0 0.0 0.0 +OH + C2H3 <=> H2O + C2H2 5.000E+12 .000 .00 0.0 0.0 0.0 +OH + C2H4 <=> C2H3 + H2O 3.600E+06 2.000 2500.00 0.0 0.0 0.0 +OH + C2H6 <=> C2H5 + H2O 3.540E+06 2.120 870.00 0.0 0.0 0.0 +OH + CH2CO <=> HCCO + H2O 7.500E+12 .000 2000.00 0.0 0.0 0.0 +HO2 + HO2 <=> O2 + H2O2 1.300E+11 .000 -1630.00 0.0 0.0 0.0 DUPLICATE -HO2 + HO2 <=> O2 + H2O2 4.200e+08 0.000 12000.00 0 0 0 +HO2 + HO2 <=> O2 + H2O2 4.200E+14 .000 12000.00 0.0 0.0 0.0 DUPLICATE -HO2 + CH2 <=> OH + CH2O 2.000e+07 0.000 0.00 0 0 0 -HO2 + CH3 <=> O2 + CH4 1.000e+06 0.000 0.00 0 0 0 -HO2 + CH3 <=> OH + CH3O 3.780e+07 0.000 0.00 0 0 0 -HO2 + CO <=> OH + CO2 1.500e+08 0.000 23600.00 0 0 0 -HO2 + CH2O <=> HCO + H2O2 5.600e+00 2.000 12000.00 0 0 0 -C + O2 <=> O + CO 5.800e+07 0.000 576.00 0 0 0 -C + CH2 <=> H + C2H 5.000e+07 0.000 0.00 0 0 0 -C + CH3 <=> H + C2H2 5.000e+07 0.000 0.00 0 0 0 -CH + O2 <=> O + HCO 6.710e+07 0.000 0.00 0 0 0 -CH + H2 <=> H + CH2 1.080e+08 0.000 3110.00 0 0 0 -CH + H2O <=> H + CH2O 5.710e+06 0.000 -755.00 0 0 0 -CH + CH2 <=> H + C2H2 4.000e+07 0.000 0.00 0 0 0 -CH + CH3 <=> H + C2H3 3.000e+07 0.000 0.00 0 0 0 -CH + CH4 <=> H + C2H4 6.000e+07 0.000 0.00 0 0 0 -CH + CO2 <=> HCO + CO 1.900e+08 0.000 15792.00 0 0 0 -CH + CH2O <=> H + CH2CO 9.460e+07 0.000 -515.00 0 0 0 -CH + HCCO <=> CO + C2H2 5.000e+07 0.000 0.00 0 0 0 -CH2 + O2 <=> OH + H + CO 5.000e+06 0.000 1500.00 0 0 0 -CH2 + H2 <=> H + CH3 5.000e-01 2.000 7230.00 0 0 0 -CH2 + CH2 <=> H2 + C2H2 1.600e+09 0.000 11944.00 0 0 0 -CH2 + CH3 <=> H + C2H4 4.000e+07 0.000 0.00 0 0 0 -CH2 + CH4 <=> CH3 + CH3 2.460e+00 2.000 8270.00 0 0 0 -CH2 + HCCO <=> C2H3 + CO 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> H + OH + CO 2.800e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> CO + H2O 1.200e+07 0.000 0.00 0 0 0 -CH2(S) + H2 <=> CH3 + H 7.000e+07 0.000 0.00 0 0 0 -CH2(S) + H2O <=> CH2 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + CH3 <=> H + C2H4 1.200e+07 0.000 -570.00 0 0 0 -CH2(S) + CH4 <=> CH3 + CH3 1.600e+07 0.000 -570.00 0 0 0 -CH2(S) + CO <=> CH2 + CO 9.000e+06 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2 + CO2 7.000e+06 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CO + CH2O 1.400e+07 0.000 0.00 0 0 0 -CH2(S) + C2H6 <=> CH3 + C2H5 4.000e+07 0.000 -550.00 0 0 0 -CH3 + O2 <=> O + CH3O 3.560e+07 0.000 30480.00 0 0 0 -CH3 + O2 <=> OH + CH2O 2.310e+06 0.000 20315.00 0 0 0 -CH3 + H2O2 <=> HO2 + CH4 2.450e-02 2.470 5180.00 0 0 0 -CH3 + CH3 <=> H + C2H5 6.840e+06 0.100 10600.00 0 0 0 -CH3 + HCO <=> CH4 + CO 2.648e+07 0.000 0.00 0 0 0 -CH3 + CH2O <=> HCO + CH4 3.320e-03 2.810 5860.00 0 0 0 -CH3 + CH3OH <=> CH2OH + CH4 3.000e+01 1.500 9940.00 0 0 0 -CH3 + CH3OH <=> CH3O + CH4 1.000e+01 1.500 9940.00 0 0 0 -CH3 + C2H4 <=> C2H3 + CH4 2.270e-01 2.000 9200.00 0 0 0 -CH3 + C2H6 <=> C2H5 + CH4 6.140e+00 1.740 10450.00 0 0 0 -HCO + H2O <=> H + CO + H2O 1.500e+12 -1.000 17000.00 0 0 0 -HCO + O2 <=> HO2 + CO 1.345e+07 0.000 400.00 0 0 0 -CH2OH + O2 <=> HO2 + CH2O 1.800e+07 0.000 900.00 0 0 0 -CH3O + O2 <=> HO2 + CH2O 4.280e-19 7.600 -3530.00 0 0 0 -C2H + O2 <=> HCO + CO 1.000e+07 0.000 -755.00 0 0 0 -C2H + H2 <=> H + C2H2 5.680e+04 0.900 1993.00 0 0 0 -C2H3 + O2 <=> HCO + CH2O 4.580e+10 -1.390 1015.00 0 0 0 -C2H5 + O2 <=> HO2 + C2H4 8.400e+05 0.000 3875.00 0 0 0 -HCCO + O2 <=> OH + CO + CO 3.200e+06 0.000 854.00 0 0 0 -HCCO + HCCO <=> CO + CO + C2H2 1.000e+07 0.000 0.00 0 0 0 -O + CH3 <=> H + H2 + CO 3.370e+07 0.000 0.00 0 0 0 -O + C2H4 <=> H + CH2CHO 6.700e+00 1.830 220.00 0 0 0 -O + C2H5 <=> H + CH3CHO 1.096e+08 0.000 0.00 0 0 0 -OH + HO2 <=> O2 + H2O 5.000e+09 0.000 17330.00 0 0 0 - DUPLICATE -OH + CH3 <=> H2 + CH2O 8.000e+03 0.500 -1755.00 0 0 0 -CH2 + O2 <=> H + H + CO2 5.800e+06 0.000 1500.00 0 0 0 -CH2 + O2 <=> O + CH2O 2.400e+06 0.000 1500.00 0 0 0 -CH2 + CH2 <=> H + H + C2H2 2.000e+08 0.000 10989.00 0 0 0 -CH2(S) + H2O <=> H2 + CH2O 6.820e+04 0.250 -935.00 0 0 0 -C2H3 + O2 <=> O + CH2CHO 3.030e+05 0.290 11.00 0 0 0 -C2H3 + O2 <=> HO2 + C2H2 1.337e+00 1.610 -384.00 0 0 0 -O + CH3CHO <=> OH + CH2CHO 2.920e+06 0.000 1808.00 0 0 0 -O + CH3CHO <=> OH + CH3 + CO 2.920e+06 0.000 1808.00 0 0 0 -O2 + CH3CHO <=> HO2 + CH3 + CO 3.010e+07 0.000 39150.00 0 0 0 -H + CH3CHO <=> CH2CHO + H2 2.050e+03 1.160 2405.00 0 0 0 -H + CH3CHO <=> CH3 + H2 + CO 2.050e+03 1.160 2405.00 0 0 0 -OH + CH3CHO <=> CH3 + H2O + CO 2.343e+04 0.730 -1113.00 0 0 0 -HO2 + CH3CHO <=> CH3 + H2O2 + CO 3.010e+06 0.000 11923.00 0 0 0 -CH3 + CH3CHO <=> CH3 + CH4 + CO 2.720e+00 1.770 5920.00 0 0 0 -O + CH2CHO <=> H + CH2 + CO2 1.500e+08 0.000 0.00 0 0 0 -O2 + CH2CHO <=> OH + CO + CH2O 1.810e+04 0.000 0.00 0 0 0 -O2 + CH2CHO <=> OH + HCO + HCO 2.350e+04 0.000 0.00 0 0 0 -H + CH2CHO <=> CH3 + HCO 2.200e+07 0.000 0.00 0 0 0 -H + CH2CHO <=> CH2CO + H2 1.100e+07 0.000 0.00 0 0 0 -OH + CH2CHO <=> H2O + CH2CO 1.200e+07 0.000 0.00 0 0 0 -OH + CH2CHO <=> HCO + CH2OH 3.010e+07 0.000 0.00 0 0 0 +HO2 + CH2 <=> OH + CH2O 2.000E+13 .000 .00 0.0 0.0 0.0 +HO2 + CH3 <=> O2 + CH4 1.000E+12 .000 .00 0.0 0.0 0.0 +HO2 + CH3 <=> OH + CH3O 3.780E+13 .000 .00 0.0 0.0 0.0 +HO2 + CO <=> OH + CO2 1.500E+14 .000 23600.00 0.0 0.0 0.0 +HO2 + CH2O <=> HCO + H2O2 5.600E+06 2.000 12000.00 0.0 0.0 0.0 +C + O2 <=> O + CO 5.800E+13 .000 576.00 0.0 0.0 0.0 +C + CH2 <=> H + C2H 5.000E+13 .000 .00 0.0 0.0 0.0 +C + CH3 <=> H + C2H2 5.000E+13 .000 .00 0.0 0.0 0.0 +CH + O2 <=> O + HCO 6.710E+13 .000 .00 0.0 0.0 0.0 +CH + H2 <=> H + CH2 1.080E+14 .000 3110.00 0.0 0.0 0.0 +CH + H2O <=> H + CH2O 5.710E+12 .000 -755.00 0.0 0.0 0.0 +CH + CH2 <=> H + C2H2 4.000E+13 .000 .00 0.0 0.0 0.0 +CH + CH3 <=> H + C2H3 3.000E+13 .000 .00 0.0 0.0 0.0 +CH + CH4 <=> H + C2H4 6.000E+13 .000 .00 0.0 0.0 0.0 +CH + CO2 <=> HCO + CO 1.900E+14 .000 15792.00 0.0 0.0 0.0 +CH + CH2O <=> H + CH2CO 9.460E+13 .000 -515.00 0.0 0.0 0.0 +CH + HCCO <=> CO + C2H2 5.000E+13 .000 .00 0.0 0.0 0.0 +CH2 + O2 => OH + H + CO 5.000E+12 .000 1500.00 0.0 0.0 0.0 +CH2 + H2 <=> H + CH3 5.000E+05 2.000 7230.00 0.0 0.0 0.0 +CH2 + CH2 <=> H2 + C2H2 1.600E+15 .000 11944.00 0.0 0.0 0.0 +CH2 + CH3 <=> H + C2H4 4.000E+13 .000 .00 0.0 0.0 0.0 +CH2 + CH4 <=> CH3 + CH3 2.460E+06 2.000 8270.00 0.0 0.0 0.0 +CH2 + HCCO <=> C2H3 + CO 3.000E+13 .000 .00 0.0 0.0 0.0 +//CH2(S) + N2 <=> CH2 + N2 1.500E+13 .000 600.00 0.0 0.0 0.0 +//CH2(S) + Ar <=> CH2 + Ar 9.000E+12 .000 600.00 0.0 0.0 0.0 +CH2(S) + O2 <=> H + OH + CO 2.800E+13 .000 .00 0.0 0.0 0.0 +CH2(S) + O2 <=> CO + H2O 1.200E+13 .000 .00 0.0 0.0 0.0 +CH2(S) + H2 <=> CH3 + H 7.000E+13 .000 .00 0.0 0.0 0.0 +CH2(S) + H2O <=> CH2 + H2O 3.000E+13 .000 .00 0.0 0.0 0.0 +CH2(S) + CH3 <=> H + C2H4 1.200E+13 .000 -570.00 0.0 0.0 0.0 +CH2(S) + CH4 <=> CH3 + CH3 1.600E+13 .000 -570.00 0.0 0.0 0.0 +CH2(S) + CO <=> CH2 + CO 9.000E+12 .000 .00 0.0 0.0 0.0 +CH2(S) + CO2 <=> CH2 + CO2 7.000E+12 .000 .00 0.0 0.0 0.0 +CH2(S) + CO2 <=> CO + CH2O 1.400E+13 .000 .00 0.0 0.0 0.0 +CH2(S) + C2H6 <=> CH3 + C2H5 4.000E+13 .000 -550.00 0.0 0.0 0.0 +CH3 + O2 <=> O + CH3O 3.560E+13 .000 30480.00 0.0 0.0 0.0 +CH3 + O2 <=> OH + CH2O 2.310E+12 .000 20315.00 0.0 0.0 0.0 +CH3 + H2O2 <=> HO2 + CH4 2.450E+04 2.470 5180.00 0.0 0.0 0.0 +CH3 + CH3 <=> H + C2H5 6.840E+12 .100 10600.00 0.0 0.0 0.0 +CH3 + HCO <=> CH4 + CO 2.648E+13 .000 .00 0.0 0.0 0.0 +CH3 + CH2O <=> HCO + CH4 3.320E+03 2.810 5860.00 0.0 0.0 0.0 +CH3 + CH3OH <=> CH2OH + CH4 3.000E+07 1.500 9940.00 0.0 0.0 0.0 +CH3 + CH3OH <=> CH3O + CH4 1.000E+07 1.500 9940.00 0.0 0.0 0.0 +CH3 + C2H4 <=> C2H3 + CH4 2.270E+05 2.000 9200.00 0.0 0.0 0.0 +CH3 + C2H6 <=> C2H5 + CH4 6.140E+06 1.740 10450.00 0.0 0.0 0.0 +HCO + H2O <=> H + CO + H2O 1.500E+18 -1.000 17000.00 0.0 0.0 0.0 +HCO + O2 <=> HO2 + CO 13.45E+12 .000 400.00 0.0 0.0 0.0 +CH2OH + O2 <=> HO2 + CH2O 1.800E+13 .000 900.00 0.0 0.0 0.0 +CH3O + O2 <=> HO2 + CH2O 4.280E-13 7.600 -3530.00 0.0 0.0 0.0 +C2H + O2 <=> HCO + CO 1.000E+13 .000 -755.00 0.0 0.0 0.0 +C2H + H2 <=> H + C2H2 5.680E+10 0.900 1993.00 0.0 0.0 0.0 +C2H3 + O2 <=> HCO + CH2O 4.580E+16 -1.390 1015.00 0.0 0.0 0.0 +C2H5 + O2 <=> HO2 + C2H4 8.400E+11 .000 3875.00 0.0 0.0 0.0 +HCCO + O2 <=> OH + CO + CO 3.200E+12 .000 854.00 0.0 0.0 0.0 +HCCO + HCCO <=> CO + CO + C2H2 1.000E+13 .000 .00 0.0 0.0 0.0 +//N + NO <=> N2 + O 2.700E+13 .000 355.00 0.0 0.0 0.0 +//N + O2 <=> NO + O 9.000E+09 1.000 6500.00 0.0 0.0 0.0 +//N + OH <=> NO + H 3.360E+13 .000 385.00 0.0 0.0 0.0 +//N2O + O <=> N2 + O2 1.400E+12 .000 10810.00 0.0 0.0 0.0 +//N2O + O <=> NO + NO 2.900E+13 .000 23150.00 0.0 0.0 0.0 +//N2O + H <=> N2 + OH 3.870E+14 .000 18880.00 0.0 0.0 0.0 +//N2O + OH <=> N2 + HO2 2.000E+12 .000 21060.00 0.0 0.0 0.0 +//HO2 + NO <=> NO2 + OH 2.110E+12 .000 -480.00 0.0 0.0 0.0 +//NO2 + O <=> NO + O2 3.900E+12 .000 -240.00 0.0 0.0 0.0 +//NO2 + H <=> NO + OH 1.320E+14 .000 360.00 0.0 0.0 0.0 +//NH + O <=> NO + H 4.000E+13 .000 .00 0.0 0.0 0.0 +//NH + H <=> N + H2 3.200E+13 .000 330.00 0.0 0.0 0.0 +//NH + OH <=> HNO + H 2.000E+13 .000 .00 0.0 0.0 0.0 +//NH + OH <=> N + H2O 2.000E+09 1.200 .00 0.0 0.0 0.0 +//NH + O2 <=> HNO + O 4.610E+05 2.000 6500.00 0.0 0.0 0.0 +//NH + O2 <=> NO + OH 1.280E+06 1.500 100.00 0.0 0.0 0.0 +//NH + N <=> N2 + H 1.500E+13 .000 .00 0.0 0.0 0.0 +//NH + H2O <=> HNO + H2 2.000E+13 .000 13850.00 0.0 0.0 0.0 +//NH + NO <=> N2 + OH 2.160E+13 -.230 .00 0.0 0.0 0.0 +//NH + NO <=> N2O + H 3.650E+14 -.450 .00 0.0 0.0 0.0 +//NH2 + O <=> OH + NH 3.000E+12 .000 .00 0.0 0.0 0.0 +//NH2 + O <=> H + HNO 3.900E+13 .000 .00 0.0 0.0 0.0 +//NH2 + H <=> NH + H2 4.000E+13 .000 3650.00 0.0 0.0 0.0 +//NH2 + OH <=> NH + H2O 9.000E+07 1.500 -460.00 0.0 0.0 0.0 +//NNH <=> N2 + H 3.300E+08 .000 .00 0.0 0.0 0.0 +//NNH + O2 <=> HO2 + N2 5.000E+12 .000 .00 0.0 0.0 0.0 +//NNH + O <=> OH + N2 2.500E+13 .000 .00 0.0 0.0 0.0 +//NNH + O <=> NH + NO 7.000E+13 .000 .00 0.0 0.0 0.0 +//NNH + H <=> H2 + N2 5.000E+13 .000 .00 0.0 0.0 0.0 +//NNH + OH <=> H2O + N2 2.000E+13 .000 .00 0.0 0.0 0.0 +//NNH + CH3 <=> CH4 + N2 2.500E+13 .000 .00 0.0 0.0 0.0 +//HNO + O <=> NO + OH 2.500E+13 .000 .00 0.0 0.0 0.0 +//HNO + H <=> H2 + NO 9.000E+11 .720 660.00 0.0 0.0 0.0 +//HNO + OH <=> NO + H2O 1.300E+07 1.900 -950.00 0.0 0.0 0.0 +//HNO + O2 <=> HO2 + NO 1.000E+13 .000 13000.00 0.0 0.0 0.0 +//CN + O <=> CO + N 7.700E+13 .000 .00 0.0 0.0 0.0 +//CN + OH <=> NCO + H 4.000E+13 .000 .00 0.0 0.0 0.0 +//CN + H2O <=> HCN + OH 8.000E+12 .000 7460.00 0.0 0.0 0.0 +//CN + O2 <=> NCO + O 6.140E+12 .000 -440.00 0.0 0.0 0.0 +//CN + H2 <=> HCN + H 2.950E+05 2.450 2240.00 0.0 0.0 0.0 +//NCO + O <=> NO + CO 2.350E+13 .000 .00 0.0 0.0 0.0 +//NCO + H <=> NH + CO 5.400E+13 .000 .00 0.0 0.0 0.0 +//NCO + OH <=> NO + H + CO 0.250E+13 .000 .00 0.0 0.0 0.0 +//NCO + N <=> N2 + CO 2.000E+13 .000 .00 0.0 0.0 0.0 +//NCO + O2 <=> NO + CO2 2.000E+12 .000 20000.00 0.0 0.0 0.0 +//NCO + NO <=> N2O + CO 1.900E+17 -1.520 740.00 0.0 0.0 0.0 +//NCO + NO <=> N2 + CO2 3.800E+18 -2.000 800.00 0.0 0.0 0.0 +//HCN + O <=> NCO + H 2.030E+04 2.640 4980.00 0.0 0.0 0.0 +//HCN + O <=> NH + CO 5.070E+03 2.640 4980.00 0.0 0.0 0.0 +//HCN + O <=> CN + OH 3.910E+09 1.580 26600.00 0.0 0.0 0.0 +//HCN + OH <=> HOCN + H 1.100E+06 2.030 13370.00 0.0 0.0 0.0 +//HCN + OH <=> HNCO + H 4.400E+03 2.260 6400.00 0.0 0.0 0.0 +//HCN + OH <=> NH2 + CO 1.600E+02 2.560 9000.00 0.0 0.0 0.0 +//H2CN + N <=> N2 + CH2 6.000E+13 .000 400.00 0.0 0.0 0.0 +//C + N2 <=> CN + N 6.300E+13 .000 46020.00 0.0 0.0 0.0 +//CH + N2 <=> HCN + N 3.120E+09 0.880 20130.00 0.0 0.0 0.0 +//CH2 + N2 <=> HCN + NH 1.000E+13 .000 74000.00 0.0 0.0 0.0 +//CH2(S) + N2 <=> NH + HCN 1.000E+11 .000 65000.00 0.0 0.0 0.0 +//C + NO <=> CN + O 1.900E+13 .000 .00 0.0 0.0 0.0 +//C + NO <=> CO + N 2.900E+13 .000 .00 0.0 0.0 0.0 +//CH + NO <=> HCN + O 4.100E+13 .000 .00 0.0 0.0 0.0 +//CH + NO <=> H + NCO 1.620E+13 .000 .00 0.0 0.0 0.0 +//CH + NO <=> N + HCO 2.460E+13 .000 .00 0.0 0.0 0.0 +//CH2 + NO <=> H + HNCO 3.100E+17 -1.380 1270.00 0.0 0.0 0.0 +//CH2 + NO <=> OH + HCN 2.900E+14 -.690 760.00 0.0 0.0 0.0 +//CH2 + NO <=> H + HCNO 3.800E+13 -.360 580.00 0.0 0.0 0.0 +//CH2(S) + NO <=> H + HNCO 3.100E+17 -1.380 1270.00 0.0 0.0 0.0 +//CH2(S) + NO <=> OH + HCN 2.900E+14 -.690 760.00 0.0 0.0 0.0 +//CH2(S) + NO <=> H + HCNO 3.800E+13 -.360 580.00 0.0 0.0 0.0 +//CH3 + NO <=> HCN + H2O 9.600E+13 .000 28800.00 0.0 0.0 0.0 +//CH3 + NO <=> H2CN + OH 1.000E+12 .000 21750.00 0.0 0.0 0.0 +//HCNN + O <=> CO + H + N2 2.200E+13 .000 .00 0.0 0.0 0.0 +//HCNN + O <=> HCN + NO 2.000E+12 .000 .00 0.0 0.0 0.0 +//HCNN + O2 <=> O + HCO + N2 1.200E+13 .000 .00 0.0 0.0 0.0 +//HCNN + OH <=> H + HCO + N2 1.200E+13 .000 .00 0.0 0.0 0.0 +//HCNN + H <=> CH2 + N2 1.000E+14 .000 .00 0.0 0.0 0.0 +//HNCO + O <=> NH + CO2 9.800E+07 1.410 8500.00 0.0 0.0 0.0 +//HNCO + O <=> HNO + CO 1.500E+08 1.570 44000.00 0.0 0.0 0.0 +//HNCO + O <=> NCO + OH 2.200E+06 2.110 11400.00 0.0 0.0 0.0 +//HNCO + H <=> NH2 + CO 2.250E+07 1.700 3800.00 0.0 0.0 0.0 +//HNCO + H <=> H2 + NCO 1.050E+05 2.500 13300.00 0.0 0.0 0.0 +//HNCO + OH <=> NCO + H2O 3.300E+07 1.500 3600.00 0.0 0.0 0.0 +//HNCO + OH <=> NH2 + CO2 3.300E+06 1.500 3600.00 0.0 0.0 0.0 +//HCNO + H <=> H + HNCO 2.100E+15 -.690 2850.00 0.0 0.0 0.0 +//HCNO + H <=> OH + HCN 2.700E+11 .180 2120.00 0.0 0.0 0.0 +//HCNO + H <=> NH2 + CO 1.700E+14 -.750 2890.00 0.0 0.0 0.0 +//HOCN + H <=> H + HNCO 2.000E+07 2.000 2000.00 0.0 0.0 0.0 +//HCCO + NO <=> HCNO + CO 0.900E+13 .000 .00 0.0 0.0 0.0 +//CH3 + N <=> H2CN + H 6.100E+14 -.310 290.00 0.0 0.0 0.0 +//CH3 + N <=> HCN + H2 3.700E+12 .150 -90.00 0.0 0.0 0.0 +//NH3 + H <=> NH2 + H2 5.400E+05 2.400 9915.00 0.0 0.0 0.0 +//NH3 + OH <=> NH2 + H2O 5.000E+07 1.600 955.00 0.0 0.0 0.0 +//NH3 + O <=> NH2 + OH 9.400E+06 1.940 6460.00 0.0 0.0 0.0 +//NH + CO2 <=> HNO + CO 1.000E+13 .000 14350.00 0.0 0.0 0.0 +//CN + NO2 <=> NCO + NO 6.160E+15 -0.752 345.00 0.0 0.0 0.0 +//NCO + NO2 <=> N2O + CO2 3.250E+12 .000 -705.00 0.0 0.0 0.0 +//N + CO2 <=> NO + CO 3.000E+12 .000 11300.00 0.0 0.0 0.0 +O + CH3 => H + H2 + CO 3.370E+13 .000 .00 0.0 0.0 0.0 +O + C2H4 <=> H + CH2CHO 6.700E+06 1.830 220.00 0.0 0.0 0.0 +O + C2H5 <=> H + CH3CHO 1.096E+14 .000 .00 0.0 0.0 0.0 +OH + HO2 <=> O2 + H2O 0.500E+16 .000 17330.00 0.0 0.0 0.0 + DUPLICATE +OH + CH3 => H2 + CH2O 8.000E+09 .500 -1755.00 0.0 0.0 0.0 +CH2 + O2 => H + H + CO2 5.800E+12 .000 1500.00 0.0 0.0 0.0 +CH2 + O2 <=> O + CH2O 2.400E+12 .000 1500.00 0.0 0.0 0.0 +CH2 + CH2 => H + H + C2H2 2.000E+14 .000 10989.00 0.0 0.0 0.0 +CH2(S) + H2O => H2 + CH2O 6.820E+10 .250 -935.00 0.0 0.0 0.0 +C2H3 + O2 <=> O + CH2CHO 3.030E+11 .290 11.00 0.0 0.0 0.0 +C2H3 + O2 <=> HO2 + C2H2 1.337E+06 1.610 -384.00 0.0 0.0 0.0 +O + CH3CHO <=> OH + CH2CHO 2.920E+12 .000 1808.00 0.0 0.0 0.0 +O + CH3CHO => OH + CH3 + CO 2.920E+12 .000 1808.00 0.0 0.0 0.0 +O2 + CH3CHO => HO2 + CH3 + CO 3.010E+13 .000 39150.00 0.0 0.0 0.0 +H + CH3CHO <=> CH2CHO + H2 2.050E+09 1.160 2405.00 0.0 0.0 0.0 +H + CH3CHO => CH3 + H2 + CO 2.050E+09 1.160 2405.00 0.0 0.0 0.0 +OH + CH3CHO => CH3 + H2O + CO 2.343E+10 0.730 -1113.00 0.0 0.0 0.0 +HO2 + CH3CHO => CH3 + H2O2 + CO 3.010E+12 .000 11923.00 0.0 0.0 0.0 +CH3 + CH3CHO => CH3 + CH4 + CO 2.720E+06 1.770 5920.00 0.0 0.0 0.0 +O + CH2CHO => H + CH2 + CO2 1.500E+14 .000 .00 0.0 0.0 0.0 +O2 + CH2CHO => OH + CO + CH2O 1.810E+10 .000 .00 0.0 0.0 0.0 +O2 + CH2CHO => OH + HCO + HCO 2.350E+10 .000 .00 0.0 0.0 0.0 +H + CH2CHO <=> CH3 + HCO 2.200E+13 .000 .00 0.0 0.0 0.0 +H + CH2CHO <=> CH2CO + H2 1.100E+13 .000 .00 0.0 0.0 0.0 +OH + CH2CHO <=> H2O + CH2CO 1.200E+13 .000 .00 0.0 0.0 0.0 +OH + CH2CHO <=> HCO + CH2OH 3.010E+13 .000 .00 0.0 0.0 0.0 +//O + C3H8 <=> OH + C3H7 1.930E+05 2.680 3716.00 0.0 0.0 0.0 +//H + C3H8 <=> C3H7 + H2 1.320E+06 2.540 6756.00 0.0 0.0 0.0 +//OH + C3H8 <=> C3H7 + H2O 3.160E+07 1.800 934.00 0.0 0.0 0.0 +//C3H7 + H2O2 <=> HO2 + C3H8 3.780E+02 2.720 1500.00 0.0 0.0 0.0 +//CH3 + C3H8 <=> C3H7 + CH4 0.903E+00 3.650 7154.00 0.0 0.0 0.0 +//O + C3H7 <=> C2H5 + CH2O 9.640E+13 .000 .00 0.0 0.0 0.0 +//H + C3H7 <=> CH3 + C2H5 4.060E+06 2.190 890.00 0.0 0.0 0.0 +//OH + C3H7 <=> C2H5 + CH2OH 2.410E+13 .000 .00 0.0 0.0 0.0 +//HO2 + C3H7 <=> O2 + C3H8 2.550E+10 0.255 -943.00 0.0 0.0 0.0 +//HO2 + C3H7 => OH + C2H5 + CH2O 2.410E+13 .000 .00 0.0 0.0 0.0 +//CH3 + C3H7 <=> C2H5 + C2H5 1.927E+13 -0.320 .00 0.0 0.0 0.0 diff --git a/output/RMG_database/kinetics_libraries/GRI-Mech3.0/species.txt b/output/RMG_database/kinetics_libraries/GRI-Mech3.0/species.txt index a7c22900c6..48cc2a674d 100644 --- a/output/RMG_database/kinetics_libraries/GRI-Mech3.0/species.txt +++ b/output/RMG_database/kinetics_libraries/GRI-Mech3.0/species.txt @@ -1,129 +1,259 @@ -C -1 C 4 - -C2H -1 C 0 {2,T} -2 C 1 {1,T} - -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} - -C2H3 -1 C 0 {2,D} -2 C 1 {1,D} - -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} - -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} - -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} - -C3H8 -1 C 0 {3,S} -2 C 0 {3,S} -3 C 0 {1,S} {2,S} - -CH -1 C 3 - -CH2 -1 C 2T - -CH2(S) -1 C 2S - -CH2CHO -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 O 1 {1,S} - -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} - -CH2O -1 C 0 {2,D} -2 O 0 {1,D} - -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} - -CH3 -1 C 1 - -CH3CHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} -3 O 0 {1,D} - -CH3O -1 C 0 {2,S} -2 O 1 {1,S} - -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} - -CH4 -1 C 0 - -CO -1 C 2T {2,D} -2 O 0 {1,D} - -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} - -H -1 H 1 - -H2 -1 H 0 {2,S} -2 H 0 {1,S} - -H2O -1 O 0 - -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} - -HCCO -1 C 0 {2,T} {3,S} -2 C 0 {1,T} -3 O 1 {1,S} - -HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} -3 O 0 {1,S} - -HCO -1 C 1 {2,D} -2 O 0 {1,D} - -HO2 -1 O 0 {2,S} -2 O 1 {1,S} - -O -1 O 2T - -O2 -1 O 1 {2,S} -2 O 1 {1,S} - -OH -1 O 1 - +//Ar +//1 Ar 0 +// RMG does not recognize Ar + +C +//1 C 0 +// InChI cannot represent a carbon atom +1 C 4 + +C2H +1 C 0 {2,T} +2 C 1 {1,T} + +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} + +CH2CO +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} + +HCCOH +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 O 0 {2,S} + +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} + +CH2CHO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 1 {2,S} + +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} + +CH3CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} + +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} + +HCCO +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 O 1 {2,S} + +//C3H7 +//1 C 0 {3,T} +//2 C 0 {3,S} +//3 C 0 {1,T} {2,S} +// The GRI-Mech C3H7 species is a lumped species (1-C3H7 & 2-C3H7) + +C3H8 +1 C 0 {3,S} +2 C 0 {3,S} +3 C 0 {1,S} {2,S} + +CH +//1 C 0 +// InChI cannot represent a carbon atom w/one hydrogen +1 C 3 + +CH2(S) +//1 C 0 +// Not sure why InChI couldn't convert this to 1 C 2 +1 C 2S + +CH2 +//1 C 0 +// Not sure why InChI couldn't convert this to 1 C 2 +1 C 2T + +//H2CN +//1 C 0 {2,D} +//2 N 1 {1,D} +// No N in RMG yet + +CH2O +1 C 0 {2,D} +2 O 0 {1,D} + +CH3 +//1 C 0 +// Not sure why InChI couldn't convert this to 1 C 1 +1 C 1 + +CH3O +1 C 0 {2,S} +2 O 1 {1,S} + +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} + +CH4 +1 C 0 + +CH3OH +1 C 0 {2,S} +2 O 0 {1,S} + +//HCN +//1 C 0 {2,T} +//2 N 0 {1,T} +// No N in RMG yet + +//HCNN +//1 C 0 {3,T} +//2 N 0 {3,S} +//3 N 0 {1,T} {2,S} +// No N in RMG yet + +//HNCO +//1 C 0 {2,D} {3,D} +//2 N 0 {1,D} +//3 O 0 {1,D} +// No N in RMG yet + +//HOCN +//1 C 0 {2,T} {3,S} +//2 N 0 {1,T} +//3 O 0 {1,S} + +//HCNO +//1 C 0 {2,T} +//2 N 0 {1,T} {3,S} +//3 O 0 {2,S} +// No N in RMG yet + +HCO +1 C 1 {2,D} +2 O 0 {1,D} + +//NCO +//1 C 0 {2,T} {3,S} +//2 N 0 {1,T} +//3 O 1 {1,S} +// No N in RMG yet + +CO +//1 C 0 {2,T} +//2 O 0 {1,T} +// RMG cannot handle oxygen w/a triple bond +1 C 2T {2,D} +2 O 0 {1,D} + +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +H +1 H 1 + +H2 +1 H 0 {2,S} +2 H 0 {1,S} + +//NH2 +//1 N 0 +// Not sure why InChI couldn't convert this to 1 N 1 +//1 N 1 +// No N in RMG yet + +H2O +1 O 0 + +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} + +//NH3 +//1 N 0 +// No N in RMG yet + +//NH +//1 N 0 +// Not sure why InChI couldn't convert this to 1 N 2 +//1 N 2 +// No N in RMG yet + +//NNH +//1 N 0 {2,D} +//2 N 1 {1,D} +// No N in RMG yet + +//HNO +//1 N 0 {2,D} +//2 O 0 {1,D} +// No N in RMG yet + +OH +//1 O 0 +// Not sure why InChI couldn't convert this to 1 O 1 +1 O 1 + +HO2 +1 O 0 {2,S} +2 O 1 {1,S} + +//N +//1 N 0 +// InChI cannot handle nitrogen atom +//1 N 3 +// No N in RMG yet + +//N2 +//1 N 0 {2,T} +//2 N 0 {1,T} +// No N in RMG yet + +//N2O +//1 N 0 {2,D} +//2 N 0 {1,D} {3,D} +//3 O 0 {2,D} +// No N in RMG yet + +//NO +//1 N 1 {2,D} +//2 O 0 {1,D} +// No N in RMG yet + +//NO2 +//1 N 0 {2,D} {3,S} +//2 O 0 {1,D} +//3 O 1 {1,S} +// No N in RMG yet + +O +//1 O 0 +// Not sure why InChI couldn't convert this to 1 O 2 +1 O 2T + +O2 +1 O 1 {2,S} +2 O 1 {1,S} + +//CN +//1 C 1 {2,T} +//2 N 0 {1,T} +// No N in RMG yet + +//s00010469 +//1 C 0 +// InChI cannot handle carbon atom +//1 C 4 +// This is a standard state for carbon (GR) diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C0/pdepreactions.txt b/output/RMG_database/kinetics_libraries/Glarborg/C0/pdepreactions.txt index 3f7934423d..f6932b263c 100644 --- a/output/RMG_database/kinetics_libraries/Glarborg/C0/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C0/pdepreactions.txt @@ -1,27 +1,42 @@ +// CFG from Glarborg; extra collision efficiencies taken from Leeds + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol -Reactions: -H + O2 (+M) <=> HO2 (+M) 1.500e+06 0.600 0.00 0 0 0 -O2/0.78/ N2/0.00/ H2O/11.00/ AR/0.00/ H2/2.00/ - LOW / 3.500e+10 -0.410 -1116.00/ - TROE / 0.5000 1e-30 1e+30/ +Reactions: + + H + O2 (+M) = HO2 (+M) 1.5E12 0.600 0 0.0 0.0 0.0 + N2/0/ AR/0/ H2O/11/ H2/2/ O2/0.78/ + LOW / 3.5E16 -0.41 -1116 / + TROE / 0.5 1.0E-30 1.0E30 / + + +// H + O2 (+AR) = HO2 (+AR) 1.5E12 0.600 0 0.0 0.0 0.0 +// LOW / 9.04E19 -1.500 490 / +// TROE / 0.5 1.0E-30 1.0E30 / + +// H + O2 (+N2) = HO2 (+N2) 1.5E12 0.600 0 0.0 0.0 0.0 +// LOW / 6.37E20 -1.720 520 / +// TROE / 0.8 1.0E-30 1.0E30 / + + + H2O2 (+M) = OH + OH (+M) 4.0E11 0.000 37137 0.0 0.0 0.0 + H2O/12/ H2/2.5/ AR/0.64/ + LOW /2.291E16 0.0 43638/ + TROE /0.5 1E-30 1E30 1E30/ -H2O2 (+M) <=> OH + OH (+M) 4.000e+11 0.000 37137.00 0 0 0 -H2/2.50/ AR/0.64/ H2O/12.00/ - LOW / 2.291e+16 0.000 43638.00/ - TROE / 0.5000 1e-30 1e+30 1e+30/ +//reduced by cfg -H + H + M <=> H2 + M 7.000e+11 -1.000 0.00 0 0 0 -H2/0.00/ N2/0.00/ H2O/0.00/ +H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 + N2/0/ H2O/0/ H2/0/ -H + O + M <=> OH + M 6.200e+10 -0.600 0.00 0 0 0 -H2O/5.00/ + H + O + M = OH + M 6.2E16 -0.600 0 0.0 0.0 0.0 + H2O/5/ -O + O + M <=> O2 + M 1.900e+07 0.000 -1788.00 0 0 0 -N2/1.50/ O2/1.50/ H2O/10.00/ + O + O + M = O2 + M 1.9E13 0.000 -1788 0.0 0.0 0.0 + N2/1.5/ O2/1.5/ H2O/10/ -OH + H + M <=> H2O + M 4.500e+16 -2.000 0.00 0 0 0 -H2/0.73/ AR/0.38/ H2O/12.00/ + OH + H + M = H2O + M 4.5E22 -2.000 0 0.0 0.0 0.0 + AR/0.38/ H2/0.73/ H2O/12/ diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C0/reactions.txt b/output/RMG_database/kinetics_libraries/Glarborg/C0/reactions.txt index 8cc7ed4f31..801ffc96a3 100644 --- a/output/RMG_database/kinetics_libraries/Glarborg/C0/reactions.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C0/reactions.txt @@ -1,30 +1,53 @@ +// CFG + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol -Reactions: -H + O2 <=> O + OH 3.600e+09 -0.410 16600.00 0 0 0 -H + H + H2 <=> H2 + H2 1.000e+05 -0.600 0.00 0 0 0 -H + H + H2O <=> H2 + H2O 1.000e+07 -1.000 0.00 0 0 0 -O + H2 <=> OH + H 3.800e+06 0.000 7948.00 0 0 0 - DUPLICATE -O + H2 <=> OH + H 8.800e+08 0.000 19175.00 0 0 0 - DUPLICATE -OH + OH <=> O + H2O 4.300e-03 2.700 -1822.00 0 0 0 -OH + H2 <=> H + H2O 2.100e+02 1.520 3449.00 0 0 0 -H2 + O2 <=> HO2 + H 7.400e-01 2.433 53502.00 0 0 0 -HO2 + H <=> OH + OH 8.400e+07 0.000 400.00 0 0 0 -HO2 + H <=> H2O + O 1.400e+06 0.000 0.00 0 0 0 -HO2 + O <=> OH + O2 1.600e+07 0.000 -445.00 0 0 0 -HO2 + OH <=> H2O + O2 2.890e+07 0.000 -497.00 *1.58 0 0 -HO2 + HO2 <=> H2O2 + O2 1.900e+05 0.000 -1408.00 0 0 0 - DUPLICATE -HO2 + HO2 <=> H2O2 + O2 1.000e+08 0.000 11034.00 0 0 0 - DUPLICATE -H2O2 + H <=> H2O + OH 1.000e+07 0.000 3580.00 0 0 0 -H2O2 + H <=> HO2 + H2 1.700e+06 0.000 3760.00 0 0 0 -H2O2 + O <=> HO2 + OH 9.600e+00 2.000 3970.00 0 0 0 -H2O2 + OH <=> H2O + HO2 1.900e+06 0.000 427.00 0 0 0 - DUPLICATE -H2O2 + OH <=> H2O + HO2 1.600e+12 0.000 29410.00 0 0 0 - DUPLICATE +Reactions: + H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 + +H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 +H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 + + O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 + DUPLICATE + O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 + DUPLICATE + + OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 + + + OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 + H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 + HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 + HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 + HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 + +// These three add up to give Glarborg's preferred rate, but the third of them +// has a negative A which RMG does not like: + // HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 + // // DUPLICATE + // HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + // // DUPLICATE + // HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 + // // DUPLICATE +// Instead here is a rate from Baulch et al JPCRF 1994 as reported by +// http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 +// although the valid temperature range is not very large... + HO2 + OH = H2O + O2 2.89E13 0.000 -497 *1.58 0.0 0.0 + + HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 + DUPLICATE + HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 + DUPLICATE + + H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 + H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 + H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 + + H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 + DUPLICATE + H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 + DUPLICATE + diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C0/species.txt b/output/RMG_database/kinetics_libraries/Glarborg/C0/species.txt index 60ff36cdda..4f14900126 100755 --- a/output/RMG_database/kinetics_libraries/Glarborg/C0/species.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C0/species.txt @@ -1,28 +1,35 @@ +/// H,O species +O +1 O 2T + H -1 H 1 +1 H 1 + +OH +1 O 1 {2,S} +2 H 0 {1,S} H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 {2,S} +2 H 0 {1,S} H2O -1 O 0 +1 O 0 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} +O2 +1 O 1 {2,S} +2 O 1 {1,S} HO2 -1 O 0 {2,S} -2 O 1 {1,S} +1 O 0 {2,S} {3,S} +2 O 1 {1,S} +3 H 0 {1,S} -O -1 O 2T +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} -O2 -1 O 1 {2,S} -2 O 1 {1,S} -OH -1 O 1 diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt b/output/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt index 91fab4f44f..077458d61c 100644 --- a/output/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt @@ -1,182 +1,278 @@ +// CFG from Glarborg + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -CH2O (+M) <=> HCO + H (+M) 8.000e+15 0.000 87726.00 0 0 0 -C2H6/3.00/ N2/1.00/ CO2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ H2/2.00/ - LOW / 3.734e+15 0.000 73479.00/ - -CH2O (+M) <=> CO + H2 (+M) 3.700e+13 0.000 71969.00 0 0 0 -H2O/6.00/ C2H6/3.00/ H2/2.00/ CO/1.50/ N2/1.00/ CH4/2.00/ CO2/2.00/ - LOW / 5.661e+15 0.000 65849.00/ - -H + O2 (+M) <=> HO2 (+M) 1.500e+06 0.600 0.00 0 0 0 -H2/2.00/ H2O/11.00/ AR/0.00/ N2/0.00/ O2/0.78/ - LOW / 3.500e+10 -0.410 -1116.00/ - TROE / 0.5000 1e-30 1e+30/ - -H2O2 (+M) <=> OH + OH (+M) 4.000e+11 0.000 37137.00 0 0 0 -H2O/12.00/ H2/2.50/ AR/0.64/ - LOW / 2.291e+16 0.000 43638.00/ - TROE / 0.5000 1e-30 1e+30 1e+30/ - -CO + O (+M) <=> CO2 (+M) 1.800e+04 0.000 2384.00 0 0 0 -CO/1.90/ CO2/3.80/ H2/2.50/ H2O/12.00/ - LOW / 1.350e+18 -2.790 4191.00/ - TROE / 1.0000 1e-30 1e+30 1e+30/ - -CH3 + H (+M) <=> CH4 (+M) 2.100e+08 0.000 0.00 0 0 0 -CH4/1.90/ C2H6/4.80/ - LOW / 6.467e+17 -1.800 0.00/ - TROE / 0.6376 1e-30 3.2e+03 1e+30/ - -CH2 + H (+M) <=> CH3 (+M) 3.800e+10 -0.800 0.00 0 0 0 -H2O/6.00/ AR/0.70/ N2/1.00/ - LOW / 4.800e+21 -3.140 1230.00/ - TROE / 0.6800 78 2e+03 5.6e+03/ - -CH3 + CH3 (+M) <=> C2H6 (+M) 3.600e+07 0.000 0.00 0 0 0 -CO/1.50/ CO2/2.00/ H2O/6.00/ CH4/2.00/ C2H6/3.00/ N2/1.00/ H2/2.00/ - LOW / 1.269e+35 -7.000 2762.00/ - TROE / 0.6200 73 1.2e+03 1e+30/ - -CH3OH (+M) <=> CH3 + OH (+M) 2.100e+18 -0.615 92540.00 0 0 0 -CO2/2.00/ N2/1.00/ CO/1.50/ H2/2.00/ CH4/2.00/ C2H6/3.00/ H2O/6.00/ - LOW / 2.600e+49 -8.800 101500.00/ - TROE / 0.7656 1.9e+03 60 9.4e+03/ - -CH2OH (+M) <=> CH2O + H (+M) 2.800e+14 -0.730 32820.00 0 0 0 -H2/2.00/ CO/2.00/ CO2/3.00/ H2O/5.00/ - LOW / 6.010e+33 -5.390 36200.00/ - TROE / 0.9600 68 1.9e+03 7.5e+03/ - -CH2OH + H (+M) <=> CH3OH (+M) 4.300e+09 -0.790 0.00 0 0 0 -C2H6/3.00/ H2/2.00/ H2O/6.00/ CO2/2.00/ N2/1.00/ CH4/2.00/ CO/1.50/ - LOW / 3.844e+31 -6.210 1333.00/ - TROE / 0.2500 2.1e+02 1.4e+03 1e+30/ - -CH3O (+M) <=> CH2O + H (+M) 6.800e+13 0.000 26154.00 0 0 0 -N2/1.00/ H2O/6.00/ H2/2.00/ CO/1.50/ C2H6/3.00/ CH4/2.00/ CO2/2.00/ - LOW / 1.867e+25 -3.000 24291.00/ - TROE / 0.5000 1e+03 2e+03/ - -CH3O + H (+M) <=> CH3OH (+M) 2.400e+06 0.515 50.00 0 0 0 -H2/2.00/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ CO/1.50/ H2O/6.00/ N2/1.00/ - LOW / 4.660e+35 -7.440 14080.00/ - TROE / 0.7000 1e+02 9e+04 1e+04/ - -H + H + M <=> H2 + M 7.000e+11 -1.000 0.00 0 0 0 -H2/0.00/ N2/0.00/ H2O/0.00/ - -H + O + M <=> OH + M 6.200e+10 -0.600 0.00 0 0 0 -H2O/5.00/ - -O + O + M <=> O2 + M 1.900e+07 0.000 -1788.00 0 0 0 -N2/1.50/ H2O/10.00/ O2/1.50/ - -OH + H + M <=> H2O + M 4.500e+16 -2.000 0.00 0 0 0 -H2O/12.00/ AR/0.38/ H2/0.73/ - -CH2(S) + M <=> CH2 + M 1.000e+13 0.000 0.00 0 0 0 -H/0.00/ AR/0.00/ H2O/0.00/ N2/0.00/ - -CO + OH (+M) <=> CO2 + H (+M) PLOG / 0.00101325 9.300e+04 0.000 0.00 / - PLOG / 1.01325 8.000e+04 0.000 0.00 / - PLOG / 3.03975 7.000e+04 0.000 0.00 / - PLOG / 10.1325 3.700e+06 0.000 12518.00 / - PLOG / 20.265 2.900e+06 0.000 11922.00 / - PLOG / 50.6625 1.500e+06 0.000 13909.00 / - PLOG / 81.06 1.500e+05 0.000 1987.00 / - PLOG / 101.325 1.500e+05 0.000 1987.00 / - PLOG / 658.612 2.300e+05 0.200 4968.00 / - PLOG / 2026.5 3.700e+01 1.340 2186.00 / - DUPLICATE - -CO + OH (+M) <=> CO2 + H (+M) PLOG / 0.00101325 7.100e-01 1.800 1133.00 / - PLOG / 1.01325 8.800e-01 1.770 954.00 / - PLOG / 3.03975 2.900e-01 1.900 397.00 / - PLOG / 10.1325 9.300e+01 1.100 0.00 / - PLOG / 20.265 4.500e+01 1.200 0.00 / - PLOG / 50.6625 5.800e+00 1.500 0.00 / - PLOG / 81.06 2.500e-01 1.900 0.00 / - PLOG / 101.325 1.900e-01 1.940 0.00 / - PLOG / 658.612 7.000e-01 1.700 298.00 / - PLOG / 2026.5 0.000e+00 0.000 0.00 / - DUPLICATE - -CO + OH (+M) <=> HOCO (+M) PLOG / 0.00101325 1.000e+19 -6.000 2981.00 / - PLOG / 1.01325 6.000e+20 -5.600 2881.00 / - PLOG / 3.03975 2.200e+21 -5.600 3239.00 / - PLOG / 10.1325 1.500e+19 -5.000 1987.00 / - PLOG / 20.265 4.200e+20 -5.700 1927.00 / - PLOG / 50.6625 4.900e+19 -5.200 1987.00 / - PLOG / 81.06 5.200e+19 -5.200 1987.00 / - PLOG / 101.325 1.100e+22 -6.000 2384.00 / - PLOG / 658.612 3.200e+35 -10.000 6955.00 / - PLOG / 2026.5 5.500e+38 -11.000 7948.00 / - DUPLICATE - -CO + OH (+M) <=> HOCO (+M) PLOG / 0.00101325 0.000e+00 0.000 0.00 / - PLOG / 1.01325 0.000e+00 0.000 0.00 / - PLOG / 3.03975 0.000e+00 0.000 0.00 / - PLOG / 10.1325 1.300e+31 -8.400 7948.00 / - PLOG / 20.265 7.500e+22 -6.000 3775.00 / - PLOG / 50.6625 4.000e+32 -9.000 6955.00 / - PLOG / 81.06 7.700e+29 -8.000 6557.00 / - PLOG / 101.325 1.800e+30 -8.000 7153.00 / - PLOG / 658.612 2.900e+60 -17.100 19870.00 / - PLOG / 2026.5 2.700e+61 -17.000 22851.00 / - DUPLICATE - -CO + OH (+M) <=> HOCO (+M) PLOG / 0.00101325 0.000e+00 0.000 0.00 / - PLOG / 1.01325 0.000e+00 0.000 0.00 / - PLOG / 3.03975 0.000e+00 0.000 0.00 / - PLOG / 10.1325 0.000e+00 0.000 0.00 / - PLOG / 20.265 4.000e+33 -9.000 9935.00 / - PLOG / 50.6625 5.000e+37 -10.000 13015.00 / - PLOG / 81.06 9.000e+41 -11.200 15499.00 / - PLOG / 101.325 2.000e+48 -13.000 19671.00 / - PLOG / 658.612 2.000e+57 -15.200 27421.00 / - PLOG / 2026.5 1.000e+68 -18.000 37157.00 / - DUPLICATE - -HOCO (+M) <=> CO2 + H (+M) PLOG / 1.01325 3.500e+56 -15.000 46500.00 / - PLOG / 10.1325 3.200e+57 -15.000 46500.00 / - PLOG / 20.265 6.000e+57 -15.000 46500.00 / - PLOG / 50.6625 1.400e+58 -15.000 46500.00 / - PLOG / 101.325 2.800e+58 -15.000 46500.00 / - DUPLICATE - -HOCO (+M) <=> CO2 + H (+M) PLOG / 1.01325 2.500e+69 -18.000 60000.00 / - PLOG / 10.1325 2.200e+70 -18.000 60000.00 / - PLOG / 20.265 4.300e+70 -18.000 60000.00 / - PLOG / 50.6625 1.000e+71 -18.000 60000.00 / - PLOG / 101.325 2.000e+71 -18.000 60000.00 / - DUPLICATE - -HCO (+M) <=> H + CO (+M) PLOG / 1.01325 9.900e+11 -0.865 16755.00 / - PLOG / 10.1325 7.200e+12 -0.865 16755.00 / - PLOG / 20.265 1.300e+13 -0.865 16755.00 / - PLOG / 50.6625 2.900e+13 -0.865 16755.00 / - PLOG / 101.325 5.300e+13 -0.865 16755.00 / - -CH3 + O2 (+M) <=> CH3OO (+M) PLOG / 1.01325 5.000e+16 -3.850 2000.00 / - PLOG / 10.1325 3.400e+15 -3.200 2300.00 / - PLOG / 20.265 4.100e+14 -2.940 1900.00 / - PLOG / 50.6625 2.800e+12 -2.200 1400.00 / - PLOG / 101.325 1.100e+13 -2.300 1800.00 / - DUPLICATE - -CH3 + O2 (+M) <=> CH3OO (+M) PLOG / 1.01325 0.000e+00 0.000 0.00 / - PLOG / 10.1325 0.000e+00 0.000 0.00 / - PLOG / 20.265 3.300e+23 -5.600 6850.00 / - PLOG / 50.6625 5.600e+22 -5.250 6850.00 / - PLOG / 101.325 4.100e+24 -5.700 8750.00 / - DUPLICATE - -CH3OOH (+M) <=> CH3O + OH (+M) PLOG / 1.01325 2.000e+35 -6.700 47450.00 / - PLOG / 10.1325 1.100e+28 -4.150 46190.00 / - PLOG / 50.6625 2.800e+26 -3.500 46340.00 / - PLOG / 1013.25 2.200e+17 -0.420 44622.00 / +// C1 + CH2O (+M) = HCO + H (+M) 8.0E15 0.000 87726 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /3.734E15 0.0 73479/ + + CH2O (+M) = CO + H2 (+M) 3.7E13 0.000 71969 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /5.661E15 0.0 65849/ + +// CFG from Glarborg; extra collision efficiencies taken from Leeds + + H + O2 (+M) = HO2 (+M) 1.5E12 0.600 0 0.0 0.0 0.0 + N2/0/ AR/0/ H2O/11/ H2/2/ O2/0.78/ + LOW / 3.5E16 -0.41 -1116 / + TROE / 0.5 1.0E-30 1.0E30 / + + +// H + O2 (+AR) = HO2 (+AR) 1.5E12 0.600 0 0.0 0.0 0.0 +// LOW / 9.04E19 -1.500 490 / +// TROE / 0.5 1.0E-30 1.0E30 / + +// H + O2 (+N2) = HO2 (+N2) 1.5E12 0.600 0 0.0 0.0 0.0 +// LOW / 6.37E20 -1.720 520 / +// TROE / 0.8 1.0E-30 1.0E30 / + + + H2O2 (+M) = OH + OH (+M) 4.0E11 0.000 37137 0.0 0.0 0.0 + H2O/12/ H2/2.5/ AR/0.64/ + LOW /2.291E16 0.0 43638/ + TROE /0.5 1E-30 1E30 1E30/ + + + + CO + O (+M) = CO2 (+M) 1.8E10 0.000 2384 0.0 0.0 0.0 + H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ + LOW /1.35E24 -2.79 4191/ + TROE /1.0 1E-30 1E30 1E30/ + + +// C1 system + + CH3 + H (+M) = CH4 (+M) 2.1E14 0.000 0 0.0 0.0 0.0 + CH4/1.9/ C2H6/4.8/ + LOW /6.467E23 -1.8 0/ + TROE /0.6376 1E-30 3230 1E30/ + + + + CH2 + H (+M) = CH3 (+M) 3.8E16 -0.800 0 0.0 0.0 0.0 + N2/1.0/ H2O/6/ AR/0.7/ + LOW / 4.8E27 -3.14 1230/ + TROE/ 0.68 78 1995 5590 / + + + + + CH3 + CH3 (+M) = C2H6 (+M) 3.6E13 0.000 0 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /1.269E41 -7.0 2762/ + TROE /0.62 73 1180 1E30/ + + + CH3OH (+M) = CH3 + OH (+M) 2.1E18 -0.6148 92540 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /2.60E49 -8.80 101500/ + TROE /0.7656 1910 59.51 9374/ + + + CH2OH (+M) = CH2O + H (+M) 2.8E14 -0.730 32820 0.0 0.0 0.0 + H2/2/ H2O/5/ CO/2/ CO2/3/ + LOW /6.01E33 -5.39 36200/ + TROE /0.96 67.6 1855 7543/ + + + CH2OH + H (+M) = CH3OH (+M) 4.3E15 -0.790 0 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /3.844E37 -6.21 1333/ + TROE /0.25 210 1434 1E30/ + + CH3O (+M) = CH2O + H (+M) 6.8E13 0.000 26154 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /1.867E25 -3.0 24291/ + TROE /0.5 1000 2000/ + + + CH3O + H (+M) = CH3OH (+M) 2.4E12 0.515 50 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /4.66E41 -7.44 14080/ + TROE /0.7 100 90000 10000/ + +//reduced by cfg + +H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 + N2/0/ H2O/0/ H2/0/ + + H + O + M = OH + M 6.2E16 -0.600 0 0.0 0.0 0.0 + H2O/5/ + + O + O + M = O2 + M 1.9E13 0.000 -1788 0.0 0.0 0.0 + N2/1.5/ O2/1.5/ H2O/10/ + + + OH + H + M = H2O + M 4.5E22 -2.000 0 0.0 0.0 0.0 + AR/0.38/ H2/0.73/ H2O/12/ + +// C1 + + //CH2 + M = CH + H + M 5.6E15 0.000 89000 0.0 0.0 0.0 + //CH2 + M = C + H2 + M 5.8E12 0.500 68500 0.0 0.0 0.0 + + + CH2(S) + M = CH2 + M 1.0E13 0.000 0 0.0 0.0 0.0 + N2/0/ H2O/0/ AR/0/ H/0/ + + +// ***************************************************************************** +// PLOG Reactions: CO/CO2 subset * +// ***************************************************************************** + +// (0.001-2000 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 +// 10 atm +//CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 +// 100 atm +//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// However, if it did exist, it would look something like this in PLOG form: +// // High-P limit rate is Garborg's 100 atm rate +// CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// PLOG / 1 2.4E12 -0.925 1567 / +// PLOG / 10 2.5E13 -0.927 1579 / +// PLOG / 100 7.0E14 -1.064 1744 / diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt b/output/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt old mode 100755 new mode 100644 index 296dbd75ba..fbe64f65be --- a/output/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt @@ -1,146 +1,254 @@ +// CFG + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol -Reactions: -H + O2 <=> O + OH 3.600e+09 -0.410 16600.00 0 0 0 -H + H + H2 <=> H2 + H2 1.000e+05 -0.600 0.00 0 0 0 -H + H + H2O <=> H2 + H2O 1.000e+07 -1.000 0.00 0 0 0 -O + H2 <=> OH + H 3.800e+06 0.000 7948.00 0 0 0 - DUPLICATE -O + H2 <=> OH + H 8.800e+08 0.000 19175.00 0 0 0 - DUPLICATE -OH + OH <=> O + H2O 4.300e-03 2.700 -1822.00 0 0 0 -OH + H2 <=> H + H2O 2.100e+02 1.520 3449.00 0 0 0 -H2 + O2 <=> HO2 + H 7.400e-01 2.433 53502.00 0 0 0 -HO2 + H <=> OH + OH 8.400e+07 0.000 400.00 0 0 0 -HO2 + H <=> H2O + O 1.400e+06 0.000 0.00 0 0 0 -HO2 + O <=> OH + O2 1.600e+07 0.000 -445.00 0 0 0 -HO2 + OH <=> H2O + O2 2.890e+07 0.000 -497.00 *1.58 0 0 -HO2 + HO2 <=> H2O2 + O2 1.900e+05 0.000 -1408.00 0 0 0 - DUPLICATE -HO2 + HO2 <=> H2O2 + O2 1.000e+08 0.000 11034.00 0 0 0 - DUPLICATE -H2O2 + H <=> H2O + OH 1.000e+07 0.000 3580.00 0 0 0 -H2O2 + H <=> HO2 + H2 1.700e+06 0.000 3760.00 0 0 0 -H2O2 + O <=> HO2 + OH 9.600e+00 2.000 3970.00 0 0 0 -H2O2 + OH <=> H2O + HO2 1.900e+06 0.000 427.00 0 0 0 - DUPLICATE -H2O2 + OH <=> H2O + HO2 1.600e+12 0.000 29410.00 0 0 0 - DUPLICATE -CO + O2 <=> CO2 + O 4.700e+06 0.000 60500.00 0 0 0 -CO + HO2 <=> CO2 + OH 1.600e-01 2.180 17943.00 0 0 0 -HOCO + OH <=> CO2 + H2O 4.600e+06 0.000 -89.00 0 0 0 - DUPLICATE -HOCO + OH <=> CO2 + H2O 9.500e+00 2.000 -89.00 0 0 0 - DUPLICATE -HOCO + OH <=> CO + H2O2 1.000e+07 0.000 0.00 0 0 0 -HOCO + O2 <=> CO2 + HO2 9.900e+05 0.000 0.00 0 0 0 -CH2O + H <=> HCO + H2 4.100e+02 1.470 2444.00 0 0 0 -CH2O + O <=> HCO + OH 4.200e+05 0.570 2760.00 0 0 0 -CH2O + O2 <=> HCO + HO2 2.400e-01 2.500 36461.00 0 0 0 -CH2O + OH <=> HCO + H2O 7.800e+01 1.630 -1055.00 0 0 0 -CH2O + HO2 <=> HCO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH2O + CH3 <=> HCO + CH4 3.200e-05 3.360 4310.00 0 0 0 -HCO + H <=> CO + H2 1.100e+08 0.000 0.00 0 0 0 -HCO + O <=> CO + OH 3.000e+07 0.000 0.00 0 0 0 -HCO + O <=> CO2 + H 3.000e+07 0.000 0.00 0 0 0 -HCO + OH <=> CO + H2O 1.100e+08 0.000 0.00 0 0 0 -HCO + O2 <=> CO + HO2 3.400e+06 0.000 0.00 0 0 0 -HCO + HO2 <=> CO2 + OH + H 3.000e+07 0.000 0.00 0 0 0 -HCO + HCO <=> CO + CH2O 2.700e+07 0.000 0.00 0 0 0 -CH4 + H <=> CH3 + H2 4.100e-03 3.156 8755.00 0 0 0 -CH4 + O <=> CH3 + OH 4.400e-01 2.500 6577.00 0 0 0 -CH4 + OH <=> CH3 + H2O 1.000e+00 2.182 2506.00 0 0 0 -CH4 + HO2 <=> CH3 + H2O2 4.700e-02 2.500 21000.00 0 0 0 -CH4 + CH2 <=> CH3 + CH3 4.300e+06 0.000 10030.00 0 0 0 -CH4 + CH2(S) <=> CH3 + CH3 4.300e+07 0.000 0.00 0 0 0 -CH3 + H <=> CH2 + H2 9.000e+07 0.000 15100.00 0 0 0 -CH2(S) + H2 <=> CH3 + H 7.200e+07 0.000 0.00 0 0 0 -CH3 + O <=> CH2O + H 6.900e+07 0.000 0.00 0 0 0 -CH3 + O <=> H2 + CO + H 1.500e+07 0.000 0.00 0 0 0 -CH3 + OH <=> CH2 + H2O 1.100e-03 3.000 2780.00 0 0 0 -CH2(S) + H2O <=> CH3 + OH 3.000e+09 -0.600 0.00 0 0 0 -CH3 + HO2 <=> CH4 + O2 1.200e-01 2.228 -3020.00 0 0 0 -CH3 + HO2 <=> CH3O + OH 1.000e+06 0.269 -687.50 0 0 0 -CH3 + O2 <=> CH3O + O 7.500e+06 0.000 28297.00 0 0 0 -CH3 + O2 <=> CH2O + OH 1.900e+05 0.000 9842.00 0 0 0 -CH3 + HCO <=> CH4 + CO 2.800e+07 0.000 0.00 0 0 0 -CH3 + CH3 <=> C2H5 + H 5.400e+07 0.000 16055.00 0 0 0 -CH2 + O <=> CO + H + H 5.000e+07 0.000 0.00 0 0 0 -CH2 + O <=> CO + H2 3.000e+07 0.000 0.00 0 0 0 -CH2 + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2 + O2 <=> CO + H2O 2.200e+16 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO2 + H + H 3.300e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CH2O + O 3.300e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO2 + H2 2.600e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO + OH + H 1.600e+15 -3.300 2867.00 0 0 0 -CH2 + CO2 <=> CO + CH2O 1.000e+05 0.000 1000.00 0 0 0 -CH2(S) + H <=> CH2 + H 2.000e+08 0.000 0.00 0 0 0 -CH2(S) + O <=> CO + H + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> CO + OH + H 7.000e+07 0.000 0.00 0 0 0 -CH2(S) + H2O <=> CH2 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2O + CO 1.100e+07 0.000 0.00 0 0 0 -CH3OH + H <=> CH2OH + H2 2.900e+03 1.240 4491.00 0 0 0 -CH3OH + H <=> CH3O + H2 5.100e+02 1.240 4491.00 0 0 0 -CH3OH + O <=> CH2OH + OH 2.100e+07 0.000 5305.00 0 0 0 -CH3OH + O <=> CH3O + OH 3.700e+06 0.000 5305.00 0 0 0 -CH3OH + OH <=> CH2OH + H2O 1.500e+02 1.443 113.00 0 0 0 -CH3OH + OH <=> CH3O + H2O 2.700e+01 1.443 113.00 0 0 0 -CH3OH + HO2 <=> CH2OH + H2O2 2.000e+07 0.000 15000.00 0 0 0 -CH3OH + O2 <=> CH2OH + HO2 6.000e+07 0.000 46600.00 0 0 0 -CH3OH + O2 <=> CH3O + HO2 6.000e+07 0.000 54800.00 0 0 0 -CH2OH + H <=> CH2O + H2 1.400e+07 0.000 0.00 0 0 0 -CH2OH + H <=> CH3 + OH 6.000e+06 0.000 0.00 0 0 0 -CH2OH + O <=> CH2O + OH 6.600e+07 0.000 -693.00 0 0 0 -CH2OH + OH <=> CH2O + H2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + HO2 <=> CH2O + H2O2 1.200e+07 0.000 0.00 0 0 0 -CH2OH + O2 <=> CH2O + HO2 7.200e+07 0.000 3736.00 0 0 0 - DUPLICATE -CH2OH + O2 <=> CH2O + HO2 2.900e+10 -1.500 0.00 0 0 0 - DUPLICATE -CH2OH + HCO <=> CH3OH + CO 1.000e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH2O + CH2O 1.500e+07 0.000 0.00 0 0 0 -CH2OH + CH2O <=> CH3OH + HCO 5.500e-03 2.810 5862.00 0 0 0 -CH2OH + CH2OH <=> CH3OH + CH2O 4.800e+06 0.000 0.00 0 0 0 -CH2OH + CH3O <=> CH3OH + CH2O 2.400e+06 0.000 0.00 0 0 0 -CH2OH + CH4 <=> CH3OH + CH3 2.200e-05 3.100 16227.00 0 0 0 -CH3O + H <=> CH2O + H2 5.300e+07 0.000 745.00 0 0 0 -CH3O + H <=> CH3 + OH 4.600e+06 0.000 745.00 0 0 0 -CH3O + O <=> CH2O + OH 3.800e+06 0.000 0.00 0 0 0 -CH3O + OH <=> CH2O + H2O 1.800e+07 0.000 0.00 0 0 0 -CH3O + HO2 <=> CH2O + H2O2 3.000e+05 0.000 0.00 0 0 0 -CH3O + O2 <=> CH2O + HO2 2.200e+04 0.000 1749.00 0 0 0 -CH3O + CO <=> CH3 + CO2 9.500e+19 -4.930 9080.00 0 0 0 -CH3O + CH3 <=> CH2O + CH4 2.400e+07 0.000 0.00 0 0 0 -CH3O + CH4 <=> CH3OH + CH3 1.300e+08 0.000 15073.00 0 0 0 -CH3O + CH2O <=> CH3OH + HCO 1.000e+05 0.000 2981.00 0 0 0 -CH3O + CH3O <=> CH3OH + CH2O 6.000e+07 0.000 0.00 0 0 0 -CH3OOH + H <=> CH2O + OH + H2 5.400e+04 0.000 1860.00 0 0 0 -CH3OOH + H <=> CH3OO + H2 5.400e+04 0.000 1860.00 0 0 0 -CH3OOH + H <=> CH3O + H2O 1.200e+04 0.000 1860.00 0 0 0 -CH3OOH + O <=> CH2O + OH + OH 1.600e+07 0.000 4750.00 0 0 0 -CH3OOH + O <=> CH3OO + OH 8.700e+06 0.000 4750.00 0 0 0 -CH3OOH + OH <=> CH3OO + H2O 1.100e+06 0.000 -437.00 0 0 0 -CH3OOH + OH <=> CH2O + OH + H2O 7.200e+05 0.000 -258.00 0 0 0 -CH3OOH + HO2 <=> CH3OO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH3OO + H <=> CH3O + OH 1.000e+08 0.000 0.00 0 0 0 -CH3OO + O <=> CH3O + O2 1.600e+07 0.000 -445.00 0 0 0 -CH3OO + OH <=> CH3OH + O2 2.000e+09 -0.600 0.00 0 0 0 -CH3OO + OH <=> CH3O + HO2 4.000e+05 0.600 0.00 0 0 0 -CH3OO + HO2 <=> CH3OOH + O2 2.500e+05 0.000 -1490.00 0 0 0 -CH3OO + CH3 <=> CH3O + CH3O 5.100e+06 0.000 -1411.00 0 0 0 -CH3OO + CH4 <=> CH3OOH + CH3 4.700e-02 2.500 21000.00 0 0 0 -CH3OO + HCO <=> CH3O + H + CO2 3.000e+07 0.000 0.00 0 0 0 -CH3OO + CO <=> CH3O + CO2 1.600e-01 2.180 17940.00 0 0 0 -CH3OO + CH2O <=> CH3OOH + HCO 4.100e-02 2.500 10206.00 0 0 0 -CH3OO + CH3O <=> CH2O + CH3OOH 3.000e+05 0.000 0.00 0 0 0 -CH3OO + CH3OH <=> CH3OOH + CH2OH 4.000e+07 0.000 19400.00 0 0 0 -CH3OO + CH3OO <=> CH3O + CH3O + O2 1.100e+12 -2.400 1800.00 0 0 0 - DUPLICATE -CH3OO + CH3OO <=> CH3O + CH3O + O2 7.000e+04 0.000 800.00 0 0 0 - DUPLICATE -CH3OO + CH3OO <=> CH3OH + CH2O + O2 2.000e+05 -0.550 -1600.00 0 0 0 -CH3OO + C2H5 <=> CH3O + CH3CH2O 5.100e+06 0.000 -1410.00 0 0 0 -CH3OO + C2H6 <=> CH3OOH + C2H5 1.900e-05 3.640 17100.00 0 0 0 +Reactions: + + + +// Glarborg, +// +// ***************************************************************************** +// H2/O2 subset * +// ***************************************************************************** +// + + H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 + + + H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 + H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 + + O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 + DUPLICATE + O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 + DUPLICATE + + OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 + + + OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 + H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 + HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 + HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 + HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 + +// These three add up to give Glarborg's preferred rate, but the third of them +// has a negative A which RMG does not like: + // HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 + // // DUPLICATE + // HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + // // DUPLICATE + // HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 + // // DUPLICATE +// Instead here is a rate from Baulch et al JPCRF 1994 as reported by +// http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 +// although the valid temperature range is not very large... + HO2 + OH = H2O + O2 2.89E13 0.000 -497 *1.58 0.0 0.0 + + HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 + DUPLICATE + HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 + DUPLICATE + + H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 + H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 + H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 + + H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 + DUPLICATE + H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 + DUPLICATE + +// +// ***************************************************************************** +// CO/CO2 subset * +// ***************************************************************************** +// + + + CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 + CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 + + HOCO + OH = CO2 + H2O 4.6E12 0.000 -89 0.0 0.0 0.0 + DUPLICATE + HOCO + OH = CO2 + H2O 9.5E06 2.000 -89 0.0 0.0 0.0 + DUPLICATE + + HOCO + OH = CO + H2O2 1.0E13 0.000 0 0.0 0.0 0.0 + HOCO + O2 = CO2 + HO2 9.9E11 0.000 0 0.0 0.0 0.0 + +// +// ***************************************************************************** +// CH2O subset * +// ***************************************************************************** +// + + CH2O + H = HCO + H2 4.1E08 1.470 2444 0.0 0.0 0.0 + CH2O + O = HCO + OH 4.2E11 0.570 2760 0.0 0.0 0.0 + CH2O + O2 = HCO + HO2 2.4E05 2.500 36461 0.0 0.0 0.0 + +//SCRATCH: RMG doesn't like this rate; cfg replaced it with baulch + CH2O + OH = HCO + H2O 7.8E07 1.630 -1055 0.0 0.0 0.0 +//CH2O + OH = HCO + H2O 4.9E12 0.0 -79.5 0.0 0.0 0.0 + CH2O + HO2 = HCO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + CH2O + CH3 = HCO + CH4 3.2E01 3.360 4310 0.0 0.0 0.0 + + HCO + H = CO + H2 1.1E14 0.000 0 0.0 0.0 0.0 + HCO + O = CO + OH 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + O = CO2 + H 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + OH = CO + H2O 1.1E14 0.000 0 0.0 0.0 0.0 + HCO + O2 = CO + HO2 3.4E12 0.000 0 0.0 0.0 0.0 + HCO + HO2 = CO2 + OH + H 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + HCO = CO + CH2O 2.7E13 0.000 0 0.0 0.0 0.0 + +// +// ***************************************************************************** +// CH4 subset * +// ***************************************************************************** +// + + CH4 + H = CH3 + H2 4.1E03 3.156 8755 0.0 0.0 0.0 + CH4 + O = CH3 + OH 4.4E05 2.500 6577 0.0 0.0 0.0 + CH4 + OH = CH3 + H2O 1.0E06 2.182 2506 0.0 0.0 0.0 + CH4 + HO2 = CH3 + H2O2 4.7E04 2.500 21000 0.0 0.0 0.0 +//CH4 + O2 = CH3 + HO2 see reverse + CH4 + CH2 = CH3 + CH3 4.3E12 0.000 10030 0.0 0.0 0.0 + CH4 + CH2(S) = CH3 + CH3 4.3E13 0.000 0 0.0 0.0 0.0 + + + CH3 + H = CH2 + H2 9.0E13 0.000 15100 0.0 0.0 0.0 + CH2(S) + H2 = CH3 + H 7.2E13 0.000 0 0.0 0.0 0.0 + CH3 + O = CH2O + H 6.9E13 0.000 0 0.0 0.0 0.0 + CH3 + O = H2 + CO + H 1.5E13 0.000 0 0.0 0.0 0.0 + CH3 + OH = CH2 + H2O 1.1E03 3.000 2780 0.0 0.0 0.0 + CH2(S) + H2O = CH3 + OH 3.0E15 -0.600 0 0.0 0.0 0.0 + + + CH3 + HO2 = CH4 + O2 1.2E05 2.228 -3020 0.0 0.0 0.0 +// RMG dislikes! replaced with Jasper +//CH3 + HO2 = CH4 + O2 2.5E08 1.250 -1630 0.0 0.0 0.0 +//CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 + +// replace with Jasper +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 +// CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 + CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 + CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 + + + CH3 + HCO = CH4 + CO 2.8E13 0.000 0 0.0 0.0 0.0 + CH3 + CH3 = C2H5 + H 5.4E13 0.000 16055 0.0 0.0 0.0 + + +// CH2 + H = CH + H2 1.0E18 -1.560 0 0.0 0.0 0.0 + CH2 + O = CO + H + H 5.0E13 0.000 0 0.0 0.0 0.0 + CH2 + O = CO + H2 3.0E13 0.000 0 0.0 0.0 0.0 + CH2 + OH = CH2O + H 3.0E13 0.000 0 0.0 0.0 0.0 +// CH2 + OH = CH + H2O 1.1E07 2.000 3000 0.0 0.0 0.0 + CH2 + O2 = CO + H2O 2.2E22 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO2 + H + H 3.3E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CH2O + O 3.3E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO2 + H2 2.6E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO + OH + H 1.6E21 -3.300 2867 0.0 0.0 0.0 + CH2 + CO2 = CO + CH2O 1.0E11 0.000 1000 0.0 0.0 0.0 + + + CH2(S) + H = CH2 + H 2.0E14 0.000 0 0.0 0.0 0.0 +// CH2(S) + H = CH + H2 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + O = CO + H + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + OH = CH2O + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + O2 = CO + OH + H 7.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + H2O = CH2 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + CO2 = CH2O + CO 1.1E13 0.000 0 0.0 0.0 0.0 +// CH + H = C + H2 1.5E14 0.000 0 0.0 0.0 0.0 +// CH + O = CO + H 5.7E13 0.000 0 0.0 0.0 0.0 +// CH + OH = HCO + H 3.0E13 0.000 0 0.0 0.0 0.0 +// CH + OH = C + H2O 4.0E07 2.000 3000 0.0 0.0 0.0 +// CH + O2 = HCO + O 3.3E13 0.000 0 0.0 0.0 0.0 +// CH + H2O = CH2O + H 5.7E12 0.000 -755 0.0 0.0 0.0 +// CH + CO2 = HCO + CO 8.8E06 1.750 -1040 0.0 0.0 0.0 +// C + OH = CO + H 5.0E13 0.000 0 0.0 0.0 0.0 +// C + O2 = CO + O 2.0E13 0.000 0 0.0 0.0 0.0 + + + CH3OH + H = CH2OH + H2 2.9E09 1.240 4491 0.0 0.0 0.0 + CH3OH + H = CH3O + H2 5.1E08 1.240 4491 0.0 0.0 0.0 + CH3OH + O = CH2OH + OH 2.1E13 0.000 5305 0.0 0.0 0.0 + CH3OH + O = CH3O + OH 3.7E12 0.000 5305 0.0 0.0 0.0 + CH3OH + OH = CH2OH + H2O 1.5E08 1.4434 113 0.0 0.0 0.0 + CH3OH + OH = CH3O + H2O 2.7E07 1.4434 113 0.0 0.0 0.0 + CH3OH + HO2 = CH2OH + H2O2 2.0E13 0.000 15000 0.0 0.0 0.0 + CH3OH + O2 = CH2OH + HO2 6.0E13 0.000 46600 0.0 0.0 0.0 + CH3OH + O2 = CH3O + HO2 6.0E13 0.000 54800 0.0 0.0 0.0 + + + CH2OH + H = CH2O + H2 1.4E13 0.000 0 0.0 0.0 0.0 + CH2OH + H = CH3 + OH 6.0E12 0.000 0 0.0 0.0 0.0 + + + CH2OH + O = CH2O + OH 6.6E13 0.000 -693 0.0 0.0 0.0 + CH2OH + OH = CH2O + H2O 2.4E13 0.000 0 0.0 0.0 0.0 + CH2OH + HO2 = CH2O + H2O2 1.2E13 0.000 0 0.0 0.0 0.0 + + CH2OH + O2 = CH2O + HO2 7.2E13 0.000 3736 0.0 0.0 0.0 + DUPLICATE + CH2OH + O2 = CH2O + HO2 2.9E16 -1.500 0 0.0 0.0 0.0 + DUPLICATE + + CH2OH + HCO = CH3OH + CO 1.0E13 0.000 0 0.0 0.0 0.0 + CH2OH + HCO = CH2O + CH2O 1.5E13 0.000 0 0.0 0.0 0.0 + CH2OH + CH2O = CH3OH + HCO 5.5E03 2.810 5862 0.0 0.0 0.0 + CH2OH + CH2OH = CH3OH + CH2O 4.8E12 0.000 0 0.0 0.0 0.0 + CH2OH + CH3O = CH3OH + CH2O 2.4E12 0.000 0 0.0 0.0 0.0 + CH2OH + CH4 = CH3OH + CH3 2.2E01 3.100 16227 0.0 0.0 0.0 + + + CH3O + H = CH2O + H2 5.3E13 0.000 745 0.0 0.0 0.0 + CH3O + H = CH3 + OH 4.6E12 0.000 745 0.0 0.0 0.0 + + + CH3O + O = CH2O + OH 3.8E12 0.000 0 0.0 0.0 0.0 + CH3O + OH = CH2O + H2O 1.8E13 0.000 0 0.0 0.0 0.0 + CH3O + HO2 = CH2O + H2O2 3.0E11 0.000 0 0.0 0.0 0.0 + CH3O + O2 = CH2O + HO2 2.2E10 0.000 1749 0.0 0.0 0.0 + CH3O + CO = CH3 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 + CH3O + CH3 = CH2O + CH4 2.4E13 0.000 0 0.0 0.0 0.0 + CH3O + CH4 = CH3OH + CH3 1.3E14 0.000 15073 0.0 0.0 0.0 + CH3O + CH2O = CH3OH + HCO 1.0E11 0.000 2981 0.0 0.0 0.0 + + CH3O + CH3O = CH3OH + CH2O 6.0E13 0.000 0 0.0 0.0 0.0 + + + CH3OOH + H = CH2O + OH + H2 5.4E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + H = CH3OO + H2 5.4E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + H = CH3O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + O = CH2O + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 + CH3OOH + O = CH3OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 + CH3OOH + OH = CH3OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 + CH3OOH + OH = CH2O + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 + CH3OOH + HO2 = CH3OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + + CH3OO + H = CH3O + OH 1.0E14 0.000 0 0.0 0.0 0.0 + CH3OO + O = CH3O + O2 1.6E13 0.000 -445 0.0 0.0 0.0 + CH3OO + OH = CH3OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + CH3OO + OH = CH3O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 + CH3OO + HO2 = CH3OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 + CH3OO + CH3 = CH3O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH3OO + CH4 = CH3OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 + CH3OO + HCO = CH3O + H + CO2 3.0E13 0.000 0 0.0 0.0 0.0 + CH3OO + CO = CH3O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 + CH3OO + CH2O = CH3OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 + CH3OO + CH3O = CH2O + CH3OOH 3.0E11 0.000 0 0.0 0.0 0.0 + CH3OO + CH3OH = CH3OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 + CH3OO + CH3OO = CH3O + CH3O + O2 1.1E18 -2.400 1800 0.0 0.0 0.0 + DUPLICATE + CH3OO + CH3OO = CH3O + CH3O + O2 7.0E10 0.000 800 0.0 0.0 0.0 + DUPLICATE + + CH3OO + CH3OO = CH3OH + CH2O + O2 2.0E11 -0.550 -1600 0.0 0.0 0.0 + CH3OO + C2H5 = CH3O + CH3CH2O 5.1E12 0.000 -1410 0.0 0.0 0.0 + CH3OO + C2H6 = CH3OOH + C2H5 1.9E01 3.640 17100 0.0 0.0 0.0 + diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C1/species.txt b/output/RMG_database/kinetics_libraries/Glarborg/C1/species.txt index 3a96c9fa2d..0e39cd0671 100755 --- a/output/RMG_database/kinetics_libraries/Glarborg/C1/species.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C1/species.txt @@ -1,97 +1,136 @@ -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +/// H,O species +O +1 O 2T + +H +1 H 1 + +OH +1 O 1 {2,S} +2 H 0 {1,S} + +H2 +1 H 0 {2,S} +2 H 0 {1,S} + +H2O +1 O 0 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} + +O2 +1 O 1 {2,S} +2 O 1 {1,S} + +HO2 +1 O 0 {2,S} {3,S} +2 O 1 {1,S} +3 H 0 {1,S} + +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} + +// CO species + +CO +1 C 2T {2,D} +2 O 0 {1,D} + +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +HOCO +1 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} + +// C1 species + +CH4 +1 C 0 + +CH3 +1 C 1 -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} CH2 -1 C 2T +1 C 2T CH2(S) -1 C 2S +1 C 2S -CH2O -1 C 0 {2,D} -2 O 0 {1,D} -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} +//CH +//1 C 3 -CH3 -1 C 1 +//C +//1 C 4 -CH3CH2O -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 1 {2,S} -CH3O -1 C 0 {2,S} -2 O 1 {1,S} +// C1,O1 species CH3OH -1 C 0 {2,S} -2 O 0 {1,S} +1 C 0 {2,S} +2 O 0 {1,S} -CH3OO -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 C 0 {1,S} +CH3O +1 O 1 {2,S} +2 C 0 {1,S} -CH3OOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} -CH4 -1 C 0 +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} -CO -1 C 2T {2,D} -2 O 0 {1,D} +CH2O +1 C 0 {2,D} +2 O 0 {1,D} -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +HCO +1 C 1 {2,D} +2 O 0 {1,D} -H -1 H 1 +// C1, O2 species -H2 -1 H 0 {2,S} -2 H 0 {1,S} +CH3OOH +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} -H2O -1 O 0 +CH3OO +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} +CH2OOH +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} -HCO -1 C 1 {2,D} -2 O 0 {1,D} -HO2 -1 O 0 {2,S} -2 O 1 {1,S} +// C2 species -HOCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} -O -1 O 2T -O2 -1 O 1 {2,S} -2 O 1 {1,S} +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} -OH -1 O 1 + +//C2H5O +//1 C 0 {2,S} +//2 C 0 {1,S} {3,S} +//3 O 1 {2,S} + +// replacement for C2H5O +CH3CH2O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 1 {2,S} diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt b/output/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt index fb42e6a465..191c3b4c29 100644 --- a/output/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt @@ -1,261 +1,414 @@ +// CFG from Glarborg + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -CH2O (+M) <=> HCO + H (+M) 8.000e+15 0.000 87726.00 0 0 0 -H2/2.00/ CH4/2.00/ C2H6/3.00/ CO2/2.00/ N2/1.00/ H2O/6.00/ CO/1.50/ - LOW / 3.734e+15 0.000 73479.00/ - -CH2O (+M) <=> CO + H2 (+M) 3.700e+13 0.000 71969.00 0 0 0 -H2O/6.00/ CH4/2.00/ N2/1.00/ CO2/2.00/ C2H6/3.00/ CO/1.50/ H2/2.00/ - LOW / 5.661e+15 0.000 65849.00/ - -H + O2 (+M) <=> HO2 (+M) 1.500e+06 0.600 0.00 0 0 0 -AR/0.00/ O2/0.78/ N2/0.00/ H2O/11.00/ H2/2.00/ - LOW / 3.500e+10 -0.410 -1116.00/ - TROE / 0.5000 1e-30 1e+30/ - -H2O2 (+M) <=> OH + OH (+M) 4.000e+11 0.000 37137.00 0 0 0 -H2/2.50/ AR/0.64/ H2O/12.00/ - LOW / 2.291e+16 0.000 43638.00/ - TROE / 0.5000 1e-30 1e+30 1e+30/ - -CO + O (+M) <=> CO2 (+M) 1.800e+04 0.000 2384.00 0 0 0 -CO2/3.80/ CO/1.90/ H2O/12.00/ H2/2.50/ - LOW / 1.350e+18 -2.790 4191.00/ - TROE / 1.0000 1e-30 1e+30 1e+30/ - -CH3 + H (+M) <=> CH4 (+M) 2.100e+08 0.000 0.00 0 0 0 -C2H6/4.80/ CH4/1.90/ - LOW / 6.467e+17 -1.800 0.00/ - TROE / 0.6376 1e-30 3.2e+03 1e+30/ - -CH2 + H (+M) <=> CH3 (+M) 3.800e+10 -0.800 0.00 0 0 0 -AR/0.70/ N2/1.00/ H2O/6.00/ - LOW / 4.800e+21 -3.140 1230.00/ - TROE / 0.6800 78 2e+03 5.6e+03/ - -CH3OH (+M) <=> CH3 + OH (+M) 2.100e+18 -0.615 92540.00 0 0 0 -CO/1.50/ CH4/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ N2/1.00/ CO2/2.00/ - LOW / 2.600e+49 -8.800 101500.00/ - TROE / 0.7656 1.9e+03 60 9.4e+03/ - -CH2OH (+M) <=> CH2O + H (+M) 2.800e+14 -0.730 32820.00 0 0 0 -H2O/5.00/ CO2/3.00/ CO/2.00/ H2/2.00/ - LOW / 6.010e+33 -5.390 36200.00/ - TROE / 0.9600 68 1.9e+03 7.5e+03/ - -CH2OH + H (+M) <=> CH3OH (+M) 4.300e+09 -0.790 0.00 0 0 0 -CO2/2.00/ CO/1.50/ H2O/6.00/ N2/1.00/ C2H6/3.00/ H2/2.00/ CH4/2.00/ - LOW / 3.844e+31 -6.210 1333.00/ - TROE / 0.2500 2.1e+02 1.4e+03 1e+30/ - -CH3O (+M) <=> CH2O + H (+M) 6.800e+13 0.000 26154.00 0 0 0 -CO/1.50/ H2/2.00/ CO2/2.00/ C2H6/3.00/ CH4/2.00/ H2O/6.00/ N2/1.00/ - LOW / 1.867e+25 -3.000 24291.00/ - TROE / 0.5000 1e+03 2e+03/ - -CH3O + H (+M) <=> CH3OH (+M) 2.400e+06 0.515 50.00 0 0 0 -C2H6/3.00/ H2/2.00/ H2O/6.00/ CH4/2.00/ CO2/2.00/ CO/1.50/ N2/1.00/ - LOW / 4.660e+35 -7.440 14080.00/ - TROE / 0.7000 1e+02 9e+04 1e+04/ - -H + H + M <=> H2 + M 7.000e+11 -1.000 0.00 0 0 0 -H2/0.00/ N2/0.00/ H2O/0.00/ - -H + O + M <=> OH + M 6.200e+10 -0.600 0.00 0 0 0 -H2O/5.00/ - -O + O + M <=> O2 + M 1.900e+07 0.000 -1788.00 0 0 0 -H2O/10.00/ O2/1.50/ N2/1.50/ - -OH + H + M <=> H2O + M 4.500e+16 -2.000 0.00 0 0 0 -H2/0.73/ H2O/12.00/ AR/0.38/ - -CH2(S) + M <=> CH2 + M 1.000e+13 0.000 0.00 0 0 0 -H/0.00/ H2O/0.00/ AR/0.00/ N2/0.00/ - -CO + OH (+M) <=> CO2 + H (+M) PLOG / 0.00101325 9.300e+04 0.000 0.00 / - PLOG / 1.01325 8.000e+04 0.000 0.00 / - PLOG / 3.03975 7.000e+04 0.000 0.00 / - PLOG / 10.1325 3.700e+06 0.000 12518.00 / - PLOG / 20.265 2.900e+06 0.000 11922.00 / - PLOG / 50.6625 1.500e+06 0.000 13909.00 / - PLOG / 81.06 1.500e+05 0.000 1987.00 / - PLOG / 101.325 1.500e+05 0.000 1987.00 / - PLOG / 658.612 2.300e+05 0.200 4968.00 / - PLOG / 2026.5 3.700e+01 1.340 2186.00 / - DUPLICATE - -CO + OH (+M) <=> CO2 + H (+M) PLOG / 0.00101325 7.100e-01 1.800 1133.00 / - PLOG / 1.01325 8.800e-01 1.770 954.00 / - PLOG / 3.03975 2.900e-01 1.900 397.00 / - PLOG / 10.1325 9.300e+01 1.100 0.00 / - PLOG / 20.265 4.500e+01 1.200 0.00 / - PLOG / 50.6625 5.800e+00 1.500 0.00 / - PLOG / 81.06 2.500e-01 1.900 0.00 / - PLOG / 101.325 1.900e-01 1.940 0.00 / - PLOG / 658.612 7.000e-01 1.700 298.00 / - PLOG / 2026.5 0.000e+00 0.000 0.00 / - DUPLICATE - -CO + OH (+M) <=> HOCO (+M) PLOG / 0.00101325 1.000e+19 -6.000 2981.00 / - PLOG / 1.01325 6.000e+20 -5.600 2881.00 / - PLOG / 3.03975 2.200e+21 -5.600 3239.00 / - PLOG / 10.1325 1.500e+19 -5.000 1987.00 / - PLOG / 20.265 4.200e+20 -5.700 1927.00 / - PLOG / 50.6625 4.900e+19 -5.200 1987.00 / - PLOG / 81.06 5.200e+19 -5.200 1987.00 / - PLOG / 101.325 1.100e+22 -6.000 2384.00 / - PLOG / 658.612 3.200e+35 -10.000 6955.00 / - PLOG / 2026.5 5.500e+38 -11.000 7948.00 / - DUPLICATE - -CO + OH (+M) <=> HOCO (+M) PLOG / 0.00101325 0.000e+00 0.000 0.00 / - PLOG / 1.01325 0.000e+00 0.000 0.00 / - PLOG / 3.03975 0.000e+00 0.000 0.00 / - PLOG / 10.1325 1.300e+31 -8.400 7948.00 / - PLOG / 20.265 7.500e+22 -6.000 3775.00 / - PLOG / 50.6625 4.000e+32 -9.000 6955.00 / - PLOG / 81.06 7.700e+29 -8.000 6557.00 / - PLOG / 101.325 1.800e+30 -8.000 7153.00 / - PLOG / 658.612 2.900e+60 -17.100 19870.00 / - PLOG / 2026.5 2.700e+61 -17.000 22851.00 / - DUPLICATE - -CO + OH (+M) <=> HOCO (+M) PLOG / 0.00101325 0.000e+00 0.000 0.00 / - PLOG / 1.01325 0.000e+00 0.000 0.00 / - PLOG / 3.03975 0.000e+00 0.000 0.00 / - PLOG / 10.1325 0.000e+00 0.000 0.00 / - PLOG / 20.265 4.000e+33 -9.000 9935.00 / - PLOG / 50.6625 5.000e+37 -10.000 13015.00 / - PLOG / 81.06 9.000e+41 -11.200 15499.00 / - PLOG / 101.325 2.000e+48 -13.000 19671.00 / - PLOG / 658.612 2.000e+57 -15.200 27421.00 / - PLOG / 2026.5 1.000e+68 -18.000 37157.00 / - DUPLICATE - -HOCO (+M) <=> CO2 + H (+M) PLOG / 1.01325 3.500e+56 -15.000 46500.00 / - PLOG / 10.1325 3.200e+57 -15.000 46500.00 / - PLOG / 20.265 6.000e+57 -15.000 46500.00 / - PLOG / 50.6625 1.400e+58 -15.000 46500.00 / - PLOG / 101.325 2.800e+58 -15.000 46500.00 / - DUPLICATE - -HOCO (+M) <=> CO2 + H (+M) PLOG / 1.01325 2.500e+69 -18.000 60000.00 / - PLOG / 10.1325 2.200e+70 -18.000 60000.00 / - PLOG / 20.265 4.300e+70 -18.000 60000.00 / - PLOG / 50.6625 1.000e+71 -18.000 60000.00 / - PLOG / 101.325 2.000e+71 -18.000 60000.00 / - DUPLICATE - -HCO (+M) <=> H + CO (+M) PLOG / 1.01325 9.900e+11 -0.865 16755.00 / - PLOG / 10.1325 7.200e+12 -0.865 16755.00 / - PLOG / 20.265 1.300e+13 -0.865 16755.00 / - PLOG / 50.6625 2.900e+13 -0.865 16755.00 / - PLOG / 101.325 5.300e+13 -0.865 16755.00 / - -CH3 + O2 (+M) <=> CH3OO (+M) PLOG / 1.01325 5.000e+16 -3.850 2000.00 / - PLOG / 10.1325 3.400e+15 -3.200 2300.00 / - PLOG / 20.265 4.100e+14 -2.940 1900.00 / - PLOG / 50.6625 2.800e+12 -2.200 1400.00 / - PLOG / 101.325 1.100e+13 -2.300 1800.00 / - DUPLICATE - -CH3 + O2 (+M) <=> CH3OO (+M) PLOG / 1.01325 0.000e+00 0.000 0.00 / - PLOG / 10.1325 0.000e+00 0.000 0.00 / - PLOG / 20.265 3.300e+23 -5.600 6850.00 / - PLOG / 50.6625 5.600e+22 -5.250 6850.00 / - PLOG / 101.325 4.100e+24 -5.700 8750.00 / - DUPLICATE - -CH3OOH (+M) <=> CH3O + OH (+M) PLOG / 1.01325 2.000e+35 -6.700 47450.00 / - PLOG / 10.1325 1.100e+28 -4.150 46190.00 / - PLOG / 50.6625 2.800e+26 -3.500 46340.00 / - PLOG / 1013.25 2.200e+17 -0.420 44622.00 / - -C2H4 + OH (+M) <=> CH3 + CH2O (+M) PLOG / 1.01325 1.800e+00 1.680 2061.00 / - PLOG / 10.1325 2.400e+03 0.560 6007.00 / - PLOG / 101.325 2.800e+07 -0.500 11455.00 / - -C2H4 + OH (+M) <=> CH3CHO + H (+M) PLOG / 1.01325 2.400e-08 3.910 1723.00 / - PLOG / 10.1325 8.200e+02 1.010 10507.00 / - PLOG / 101.325 6.800e+03 0.810 13867.00 / - -C2H4 + OH (+M) <=> CH2CHOH + H (+M) PLOG / 1.01325 3.200e-01 2.190 5256.00 / - PLOG / 10.1325 1.900e+02 1.430 7829.00 / - PLOG / 101.325 8.500e+04 0.750 11491.00 / - -C2H4 + OH (+M) <=> CH2CH2OH (+M) PLOG / 1.01325 6.000e+31 -8.140 8043.00 / - PLOG / 10.1325 6.000e+31 -7.770 10736.00 / - PLOG / 101.325 6.000e+31 -7.440 14269.00 / - DUPLICATE - -C2H4 + OH (+M) <=> CH2CH2OH (+M) PLOG / 1.01325 7.300e+17 -6.910 2855.00 / - PLOG / 10.1325 3.000e+20 -4.870 2297.00 / - PLOG / 101.325 2.800e+13 -2.410 1011.00 / - DUPLICATE - -C2H2 + OH (+M) <=> CH3 + CO (+M) PLOG / 1.01325 1.300e+03 0.730 2579.00 / - PLOG / 10.1325 4.300e+02 0.920 3736.00 / - PLOG / 101.325 8.300e-01 1.770 4697.00 / - -C2H2 + OH (+M) <=> HCCOH + H (+M) PLOG / 1.01325 2.400e+00 2.000 12713.00 / - PLOG / 10.1325 3.200e+00 1.970 12810.00 / - PLOG / 101.325 7.300e+00 1.890 13603.00 / - -C2H2 + OH (+M) <=> CHCHOH (+M) PLOG / 1.01325 1.900e+38 -11.380 6299.00 / - PLOG / 10.1325 1.500e+18 -4.060 3261.00 / - PLOG / 101.325 6.200e+14 -2.800 2831.00 / - PLOG / 1013.25 1.100e+02 1.340 332.00 / - DUPLICATE - -C2H2 + OH (+M) <=> CHCHOH (+M) PLOG / 1.01325 3.500e+25 -6.200 6635.00 / - PLOG / 10.1325 4.500e+25 -5.920 8761.00 / - PLOG / 101.325 1.600e+23 -4.910 9734.00 / - PLOG / 1013.25 6.000e+01 1.620 240.00 / - DUPLICATE - -C2H2 + OH (+M) <=> CH2CO + H (+M) PLOG / 1.01325 7.500e+00 1.550 2106.00 / - PLOG / 10.1325 5.100e+00 1.650 3400.00 / - PLOG / 101.325 1.500e-02 2.450 4477.00 / - -CHCHOH (+M) <=> HCCOH + H (+M) PLOG / 1.01325 1.100e+31 -6.153 51383.00 / - PLOG / 10.1325 1.500e+32 -6.168 52239.00 / - PLOG / 101.325 5.500e+29 -5.057 52377.00 / - -CH2CHO (+M) <=> CH2CO + H (+M) PLOG / 0.0101325 2.400e+25 -4.800 43424.00 / - PLOG / 0.101325 2.400e+30 -5.860 46114.00 / - PLOG / 1.01325 1.300e+34 -6.570 49454.00 / - PLOG / 10.1325 3.500e+36 -6.920 52979.00 / - PLOG / 101.325 1.200e+36 -6.480 55171.00 / - -CH2CHO (+M) <=> CH3 + CO (+M) PLOG / 0.0101325 1.200e+30 -6.070 41332.00 / - PLOG / 0.101325 6.400e+32 -6.570 44282.00 / - PLOG / 1.01325 6.500e+34 -6.870 47191.00 / - PLOG / 10.1325 2.200e+35 -6.760 49548.00 / - PLOG / 101.325 2.200e+33 -5.970 50448.00 / - -CH2CHO + O2 (+M) <=> CH2O + CO + OH (+M) PLOG / 1.01325 5.700e+11 -1.757 11067.00 / - PLOG / 10.1325 1.100e+08 -0.610 11422.00 / - PLOG / 101.325 1.500e-16 6.690 4868.00 / - -CH3CO (+M) <=> CH3 + CO (+M) PLOG / 0.0101325 6.900e+14 -1.970 14584.00 / - PLOG / 0.101325 2.000e+16 -2.090 15197.00 / - PLOG / 1.01325 6.500e+18 -2.520 16436.00 / - PLOG / 10.1325 8.200e+19 -2.550 17263.00 / - PLOG / 101.325 1.300e+20 -2.320 18012.00 / - -CH3CH2OOH (+M) <=> CH3CH2O + OH (+M) PLOG / 1.01325 2.000e+35 -6.700 47450.00 / - PLOG / 10.1325 1.100e+28 -4.150 46190.00 / - PLOG / 50.6625 2.800e+26 -3.500 46340.00 / - -CH3CHO + OH (+M) <=> CH3CHO + OH (+M) PLOG / 1.01325 3.500e+06 -0.947 979.00 / - PLOG / 10.1325 3.500e+07 -0.947 980.00 / - PLOG / 101.325 5.800e+08 -1.012 1068.00 / - -CH2CHOOH (+M) <=> CH2CHO + OH (+M) PLOG / 1.01325 2.000e+35 -6.700 47450.00 / - PLOG / 10.1325 1.100e+28 -4.150 46190.00 / - PLOG / 50.6625 2.800e+26 -3.500 46340.00 / +// C1 + CH2O (+M) = HCO + H (+M) 8.0E15 0.000 87726 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /3.734E15 0.0 73479/ + + CH2O (+M) = CO + H2 (+M) 3.7E13 0.000 71969 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /5.661E15 0.0 65849/ + +// CFG from Glarborg; extra collision efficiencies taken from Leeds + + H + O2 (+M) = HO2 (+M) 1.5E12 0.600 0 0.0 0.0 0.0 + N2/0/ AR/0/ H2O/11/ H2/2/ O2/0.78/ + LOW / 3.5E16 -0.41 -1116 / + TROE / 0.5 1.0E-30 1.0E30 / + + +// H + O2 (+AR) = HO2 (+AR) 1.5E12 0.600 0 0.0 0.0 0.0 +// LOW / 9.04E19 -1.500 490 / +// TROE / 0.5 1.0E-30 1.0E30 / + +// H + O2 (+N2) = HO2 (+N2) 1.5E12 0.600 0 0.0 0.0 0.0 +// LOW / 6.37E20 -1.720 520 / +// TROE / 0.8 1.0E-30 1.0E30 / + + + H2O2 (+M) = OH + OH (+M) 4.0E11 0.000 37137 0.0 0.0 0.0 + H2O/12/ H2/2.5/ AR/0.64/ + LOW /2.291E16 0.0 43638/ + TROE /0.5 1E-30 1E30 1E30/ + + + + CO + O (+M) = CO2 (+M) 1.8E10 0.000 2384 0.0 0.0 0.0 + H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ + LOW /1.35E24 -2.79 4191/ + TROE /1.0 1E-30 1E30 1E30/ + + +// C1 system + + CH3 + H (+M) = CH4 (+M) 2.1E14 0.000 0 0.0 0.0 0.0 + CH4/1.9/ C2H6/4.8/ + LOW /6.467E23 -1.8 0/ + TROE /0.6376 1E-30 3230 1E30/ + + + + CH2 + H (+M) = CH3 (+M) 3.8E16 -0.800 0 0.0 0.0 0.0 + N2/1.0/ H2O/6/ AR/0.7/ + LOW / 4.8E27 -3.14 1230/ + TROE/ 0.68 78 1995 5590 / + + + +// replaced by value in CFG_propane using Klippenstein's numbers +// CH3 + CH3 (+M) = C2H6 (+M) 3.6E13 0.000 0 0.0 0.0 0.0 +// N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ +// LOW /1.269E41 -7.0 2762/ +// TROE /0.62 73 1180 1E30/ + + + CH3OH (+M) = CH3 + OH (+M) 2.1E18 -0.6148 92540 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /2.60E49 -8.80 101500/ + TROE /0.7656 1910 59.51 9374/ + + + CH2OH (+M) = CH2O + H (+M) 2.8E14 -0.730 32820 0.0 0.0 0.0 + H2/2/ H2O/5/ CO/2/ CO2/3/ + LOW /6.01E33 -5.39 36200/ + TROE /0.96 67.6 1855 7543/ + + + CH2OH + H (+M) = CH3OH (+M) 4.3E15 -0.790 0 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /3.844E37 -6.21 1333/ + TROE /0.25 210 1434 1E30/ + + CH3O (+M) = CH2O + H (+M) 6.8E13 0.000 26154 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /1.867E25 -3.0 24291/ + TROE /0.5 1000 2000/ + + + CH3O + H (+M) = CH3OH (+M) 2.4E12 0.515 50 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /4.66E41 -7.44 14080/ + TROE /0.7 100 90000 10000/ + +//reduced by cfg + +H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 + N2/0/ H2O/0/ H2/0/ + + H + O + M = OH + M 6.2E16 -0.600 0 0.0 0.0 0.0 + H2O/5/ + + O + O + M = O2 + M 1.9E13 0.000 -1788 0.0 0.0 0.0 + N2/1.5/ O2/1.5/ H2O/10/ + + + OH + H + M = H2O + M 4.5E22 -2.000 0 0.0 0.0 0.0 + AR/0.38/ H2/0.73/ H2O/12/ + +// C1 + + //CH2 + M = CH + H + M 5.6E15 0.000 89000 0.0 0.0 0.0 + //CH2 + M = C + H2 + M 5.8E12 0.500 68500 0.0 0.0 0.0 + + + CH2(S) + M = CH2 + M 1.0E13 0.000 0 0.0 0.0 0.0 + N2/0/ H2O/0/ AR/0/ H/0/ + +// ***************************************************************************** +// PLOG Reactions: CO/CO2 subset * +// ***************************************************************************** + +// (0.001-2000 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 +// 10 atm +//CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 +// 100 atm +//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// However, if it did exist, it would look something like this in PLOG form: +// // High-P limit rate is Garborg's 100 atm rate +// CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// PLOG / 1 2.4E12 -0.925 1567 / +// PLOG / 10 2.5E13 -0.927 1579 / +// PLOG / 100 7.0E14 -1.064 1744 / + +// ***************************************************************************** +// PLOG Reactions: C2 subset * +// ***************************************************************************** + + + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH3+CH2O 3.3E11 0.000 9079 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 + PLOG / 1 1.8E06 1.680 2061 / + PLOG / 10 2.4E09 0.560 6007 / + PLOG / 100 2.8E13 -0.500 11455 / + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH3CHO+H 1.4E33 -6.114 24907 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 + PLOG / 1 2.4E-2 3.910 1723 / + PLOG / 10 8.2E08 1.010 10507 / + PLOG / 100 6.8E09 0.810 13867 / + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH2CHOH+H 1.7E13 0.000 11527 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 + PLOG / 1 3.2E05 2.190 5256 / + PLOG / 10 1.9E08 1.430 7829 / + PLOG / 100 8.5E10 0.750 11491 / + +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 + PLOG / 1 6.0E37 -8.140 8043 / + PLOG / 10 6.0E37 -7.770 10736 / + PLOG / 100 6.0E37 -7.440 14269 / +DUPLICATE + +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 + PLOG / 1 7.3E23 -6.910 2855 / + PLOG / 10 3.0E26 -4.870 2297 / + PLOG / 100 2.8E19 -2.410 1011 / +DUPLICATE +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 + PLOG / 1 1.3E09 0.730 2579 / + PLOG / 10 4.3E08 0.920 3736 / + PLOG / 100 8.3E05 1.770 4697 / + + +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 + PLOG / 1 2.4E06 2.000 12713 / + PLOG / 10 3.2E06 1.970 12810 / + PLOG / 100 7.3E06 1.890 13603 / + +// High-P limit rate is Garborg's >>100 atm rate +// 1000 atm rate is Glarborg's ">>100 atm" rate +C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 + PLOG / 1 1.9E44 -11.380 6299 / + PLOG / 10 1.5E24 -4.060 3261 / + PLOG / 100 6.2E20 -2.800 2831 / + PLOG / 1000 1.1E08 1.340 332 / +DUPLICATE + +// High-P limit rate is Garborg's >>100 atm rate +// 1000 atm rate is Glarborg's ">>100 atm" rate +C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 + PLOG / 1 3.5E31 -6.200 6635 / + PLOG / 10 4.5E31 -5.920 8761 / + PLOG / 100 1.6E29 -4.910 9734 / + PLOG / 1000 6.0E07 1.620 240 / +DUPLICATE + +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 + PLOG / 1 7.5E06 1.550 2106 / + PLOG / 10 5.1E06 1.650 3400 / + PLOG / 100 1.5E04 2.450 4477 / + + // High-P limit rate is Garborg's 100 atm rate +CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 + PLOG / 1 1.1E31 -6.153 51383 / + PLOG / 10 1.5E32 -6.168 52239 / + PLOG / 100 5.5E29 -5.057 52377 / + + // High-P limit rate is Garborg's high-PL rate +CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 + PLOG / 0.01 2.4E25 -4.800 43424 / + PLOG / 0.1 2.4E30 -5.860 46114 / + PLOG / 1 1.3E34 -6.570 49454 / + PLOG / 10 3.5E36 -6.920 52979 / + PLOG / 100 1.2E36 -6.480 55171 / + +// High-P limit rate is Garborg's high-PL rate +CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 + PLOG / 0.01 1.2E30 -6.070 41332 / + PLOG / 0.1 6.4E32 -6.570 44282 / + PLOG / 1 6.5E34 -6.870 47191 / + PLOG / 10 2.2E35 -6.760 49548 / + PLOG / 100 2.2E33 -5.970 50448 / + + // High-P limit rate is Garborg's 100 atm rate +CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 + PLOG / 1 5.7E17 -1.757 11067 / + PLOG / 10 1.1E14 -0.610 11422 / + PLOG / 100 1.5E-10 6.690 4868 / + +// High-P limit rate is Garborg's high-PL rate +CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 + PLOG / 0.01 6.9E14 -1.970 14584 / + PLOG / 0.1 2.0E16 -2.090 15197 / + PLOG / 1 6.5E18 -2.520 16436 / + PLOG / 10 8.2E19 -2.550 17263 / + PLOG / 100 1.3E20 -2.320 18012 / + +// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) +// High-P limit rate is Garborg's high-PL rate +CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + PLOG / 1 2.0E35 -6.700 47450 / + PLOG / 10 1.1E28 -4.150 46190 / + PLOG / 50 2.8E26 -3.500 46340 / + +// High-P limit rate is Garborg's 100 atm rate +CH3CHO + OH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 + PLOG / 1 3.5E12 -0.947 979 / + PLOG / 10 3.5E13 -0.947 980 / + PLOG / 100 5.8E14 -1.012 1068 / + +// est = CH3OOH = CH3O + OH,high P limit) +// High-P limit rate is Garborg's high-PL rate +CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + PLOG / 1 2.0E35 -6.700 47450 / + PLOG / 10 1.1E28 -4.150 46190 / + PLOG / 50 2.8E26 -3.500 46340 / \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt b/output/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt old mode 100755 new mode 100644 index 57d765a1c8..8add4ee74f --- a/output/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt @@ -1,385 +1,624 @@ +// CFG + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol -Reactions: -H + O2 <=> O + OH 3.600e+09 -0.410 16600.00 0 0 0 -H + H + H2 <=> H2 + H2 1.000e+05 -0.600 0.00 0 0 0 -H + H + H2O <=> H2 + H2O 1.000e+07 -1.000 0.00 0 0 0 -O + H2 <=> OH + H 3.800e+06 0.000 7948.00 0 0 0 - DUPLICATE -O + H2 <=> OH + H 8.800e+08 0.000 19175.00 0 0 0 - DUPLICATE -OH + OH <=> O + H2O 4.300e-03 2.700 -1822.00 0 0 0 -OH + H2 <=> H + H2O 2.100e+02 1.520 3449.00 0 0 0 -H2 + O2 <=> HO2 + H 7.400e-01 2.433 53502.00 0 0 0 -HO2 + H <=> OH + OH 8.400e+07 0.000 400.00 0 0 0 -HO2 + H <=> H2O + O 1.400e+06 0.000 0.00 0 0 0 -HO2 + O <=> OH + O2 1.600e+07 0.000 -445.00 0 0 0 -HO2 + OH <=> H2O + O2 2.890e+07 0.000 -497.00 *1.58 0 0 -HO2 + HO2 <=> H2O2 + O2 1.900e+05 0.000 -1408.00 0 0 0 - DUPLICATE -HO2 + HO2 <=> H2O2 + O2 1.000e+08 0.000 11034.00 0 0 0 - DUPLICATE -H2O2 + H <=> H2O + OH 1.000e+07 0.000 3580.00 0 0 0 -H2O2 + H <=> HO2 + H2 1.700e+06 0.000 3760.00 0 0 0 -H2O2 + O <=> HO2 + OH 9.600e+00 2.000 3970.00 0 0 0 -H2O2 + OH <=> H2O + HO2 1.900e+06 0.000 427.00 0 0 0 - DUPLICATE -H2O2 + OH <=> H2O + HO2 1.600e+12 0.000 29410.00 0 0 0 - DUPLICATE -CO + O2 <=> CO2 + O 4.700e+06 0.000 60500.00 0 0 0 -CO + HO2 <=> CO2 + OH 1.600e-01 2.180 17943.00 0 0 0 -HOCO + OH <=> CO2 + H2O 4.600e+06 0.000 -89.00 0 0 0 - DUPLICATE -HOCO + OH <=> CO2 + H2O 9.500e+00 2.000 -89.00 0 0 0 - DUPLICATE -HOCO + OH <=> CO + H2O2 1.000e+07 0.000 0.00 0 0 0 -HOCO + O2 <=> CO2 + HO2 9.900e+05 0.000 0.00 0 0 0 -CH2O + H <=> HCO + H2 4.100e+02 1.470 2444.00 0 0 0 -CH2O + O <=> HCO + OH 4.200e+05 0.570 2760.00 0 0 0 -CH2O + O2 <=> HCO + HO2 2.400e-01 2.500 36461.00 0 0 0 -CH2O + OH <=> HCO + H2O 7.800e+01 1.630 -1055.00 0 0 0 -CH2O + HO2 <=> HCO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH2O + CH3 <=> HCO + CH4 3.200e-05 3.360 4310.00 0 0 0 -HCO + H <=> CO + H2 1.100e+08 0.000 0.00 0 0 0 -HCO + O <=> CO + OH 3.000e+07 0.000 0.00 0 0 0 -HCO + O <=> CO2 + H 3.000e+07 0.000 0.00 0 0 0 -HCO + OH <=> CO + H2O 1.100e+08 0.000 0.00 0 0 0 -HCO + O2 <=> CO + HO2 3.400e+06 0.000 0.00 0 0 0 -HCO + HO2 <=> CO2 + OH + H 3.000e+07 0.000 0.00 0 0 0 -HCO + HCO <=> CO + CH2O 2.700e+07 0.000 0.00 0 0 0 -CH4 + H <=> CH3 + H2 4.100e-03 3.156 8755.00 0 0 0 -CH4 + O <=> CH3 + OH 4.400e-01 2.500 6577.00 0 0 0 -CH4 + OH <=> CH3 + H2O 1.000e+00 2.182 2506.00 0 0 0 -CH4 + HO2 <=> CH3 + H2O2 4.700e-02 2.500 21000.00 0 0 0 -CH4 + CH2 <=> CH3 + CH3 4.300e+06 0.000 10030.00 0 0 0 -CH4 + CH2(S) <=> CH3 + CH3 4.300e+07 0.000 0.00 0 0 0 -CH3 + H <=> CH2 + H2 9.000e+07 0.000 15100.00 0 0 0 -CH2(S) + H2 <=> CH3 + H 7.200e+07 0.000 0.00 0 0 0 -CH3 + O <=> CH2O + H 6.900e+07 0.000 0.00 0 0 0 -CH3 + O <=> H2 + CO + H 1.500e+07 0.000 0.00 0 0 0 -CH3 + OH <=> CH2 + H2O 1.100e-03 3.000 2780.00 0 0 0 -CH2(S) + H2O <=> CH3 + OH 3.000e+09 -0.600 0.00 0 0 0 -CH3 + HO2 <=> CH4 + O2 1.200e-01 2.228 -3020.00 0 0 0 -CH3 + HO2 <=> CH3O + OH 1.000e+06 0.269 -687.50 0 0 0 -CH3 + O2 <=> CH3O + O 7.500e+06 0.000 28297.00 0 0 0 -CH3 + O2 <=> CH2O + OH 1.900e+05 0.000 9842.00 0 0 0 -CH3 + HCO <=> CH4 + CO 2.800e+07 0.000 0.00 0 0 0 -CH3 + CH3 <=> C2H5 + H 5.400e+07 0.000 16055.00 0 0 0 -CH2 + O <=> CO + H + H 5.000e+07 0.000 0.00 0 0 0 -CH2 + O <=> CO + H2 3.000e+07 0.000 0.00 0 0 0 -CH2 + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2 + O2 <=> CO + H2O 2.200e+16 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO2 + H + H 3.300e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CH2O + O 3.300e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO2 + H2 2.600e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO + OH + H 1.600e+15 -3.300 2867.00 0 0 0 -CH2 + CO2 <=> CO + CH2O 1.000e+05 0.000 1000.00 0 0 0 -CH2(S) + H <=> CH2 + H 2.000e+08 0.000 0.00 0 0 0 -CH2(S) + O <=> CO + H + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> CO + OH + H 7.000e+07 0.000 0.00 0 0 0 -CH2(S) + H2O <=> CH2 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2O + CO 1.100e+07 0.000 0.00 0 0 0 -CH3OH + H <=> CH2OH + H2 2.900e+03 1.240 4491.00 0 0 0 -CH3OH + H <=> CH3O + H2 5.100e+02 1.240 4491.00 0 0 0 -CH3OH + O <=> CH2OH + OH 2.100e+07 0.000 5305.00 0 0 0 -CH3OH + O <=> CH3O + OH 3.700e+06 0.000 5305.00 0 0 0 -CH3OH + OH <=> CH2OH + H2O 1.500e+02 1.443 113.00 0 0 0 -CH3OH + OH <=> CH3O + H2O 2.700e+01 1.443 113.00 0 0 0 -CH3OH + HO2 <=> CH2OH + H2O2 2.000e+07 0.000 15000.00 0 0 0 -CH3OH + O2 <=> CH2OH + HO2 6.000e+07 0.000 46600.00 0 0 0 -CH3OH + O2 <=> CH3O + HO2 6.000e+07 0.000 54800.00 0 0 0 -CH2OH + H <=> CH2O + H2 1.400e+07 0.000 0.00 0 0 0 -CH2OH + H <=> CH3 + OH 6.000e+06 0.000 0.00 0 0 0 -CH2OH + O <=> CH2O + OH 6.600e+07 0.000 -693.00 0 0 0 -CH2OH + OH <=> CH2O + H2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + HO2 <=> CH2O + H2O2 1.200e+07 0.000 0.00 0 0 0 -CH2OH + O2 <=> CH2O + HO2 7.200e+07 0.000 3736.00 0 0 0 - DUPLICATE -CH2OH + O2 <=> CH2O + HO2 2.900e+10 -1.500 0.00 0 0 0 - DUPLICATE -CH2OH + HCO <=> CH3OH + CO 1.000e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH2O + CH2O 1.500e+07 0.000 0.00 0 0 0 -CH2OH + CH2O <=> CH3OH + HCO 5.500e-03 2.810 5862.00 0 0 0 -CH2OH + CH2OH <=> CH3OH + CH2O 4.800e+06 0.000 0.00 0 0 0 -CH2OH + CH3O <=> CH3OH + CH2O 2.400e+06 0.000 0.00 0 0 0 -CH2OH + CH4 <=> CH3OH + CH3 2.200e-05 3.100 16227.00 0 0 0 -CH3O + H <=> CH2O + H2 5.300e+07 0.000 745.00 0 0 0 -CH3O + H <=> CH3 + OH 4.600e+06 0.000 745.00 0 0 0 -CH3O + O <=> CH2O + OH 3.800e+06 0.000 0.00 0 0 0 -CH3O + OH <=> CH2O + H2O 1.800e+07 0.000 0.00 0 0 0 -CH3O + HO2 <=> CH2O + H2O2 3.000e+05 0.000 0.00 0 0 0 -CH3O + O2 <=> CH2O + HO2 2.200e+04 0.000 1749.00 0 0 0 -CH3O + CO <=> CH3 + CO2 9.500e+19 -4.930 9080.00 0 0 0 -CH3O + CH3 <=> CH2O + CH4 2.400e+07 0.000 0.00 0 0 0 -CH3O + CH4 <=> CH3OH + CH3 1.300e+08 0.000 15073.00 0 0 0 -CH3O + CH2O <=> CH3OH + HCO 1.000e+05 0.000 2981.00 0 0 0 -CH3O + CH3O <=> CH3OH + CH2O 6.000e+07 0.000 0.00 0 0 0 -CH3OOH + H <=> CH2O + OH + H2 5.400e+04 0.000 1860.00 0 0 0 -CH3OOH + H <=> CH3OO + H2 5.400e+04 0.000 1860.00 0 0 0 -CH3OOH + H <=> CH3O + H2O 1.200e+04 0.000 1860.00 0 0 0 -CH3OOH + O <=> CH2O + OH + OH 1.600e+07 0.000 4750.00 0 0 0 -CH3OOH + O <=> CH3OO + OH 8.700e+06 0.000 4750.00 0 0 0 -CH3OOH + OH <=> CH3OO + H2O 1.100e+06 0.000 -437.00 0 0 0 -CH3OOH + OH <=> CH2O + OH + H2O 7.200e+05 0.000 -258.00 0 0 0 -CH3OOH + HO2 <=> CH3OO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH3OO + H <=> CH3O + OH 1.000e+08 0.000 0.00 0 0 0 -CH3OO + O <=> CH3O + O2 1.600e+07 0.000 -445.00 0 0 0 -CH3OO + OH <=> CH3OH + O2 2.000e+09 -0.600 0.00 0 0 0 -CH3OO + OH <=> CH3O + HO2 4.000e+05 0.600 0.00 0 0 0 -CH3OO + HO2 <=> CH3OOH + O2 2.500e+05 0.000 -1490.00 0 0 0 -CH3OO + CH3 <=> CH3O + CH3O 5.100e+06 0.000 -1411.00 0 0 0 -CH3OO + CH4 <=> CH3OOH + CH3 4.700e-02 2.500 21000.00 0 0 0 -CH3OO + HCO <=> CH3O + H + CO2 3.000e+07 0.000 0.00 0 0 0 -CH3OO + CO <=> CH3O + CO2 1.600e-01 2.180 17940.00 0 0 0 -CH3OO + CH2O <=> CH3OOH + HCO 4.100e-02 2.500 10206.00 0 0 0 -CH3OO + CH3O <=> CH2O + CH3OOH 3.000e+05 0.000 0.00 0 0 0 -CH3OO + CH3OH <=> CH3OOH + CH2OH 4.000e+07 0.000 19400.00 0 0 0 -CH3OO + CH3OO <=> CH3O + CH3O + O2 1.100e+12 -2.400 1800.00 0 0 0 - DUPLICATE -CH3OO + CH3OO <=> CH3O + CH3O + O2 7.000e+04 0.000 800.00 0 0 0 - DUPLICATE -CH3OO + CH3OO <=> CH3OH + CH2O + O2 2.000e+05 -0.550 -1600.00 0 0 0 -CH3OO + C2H5 <=> CH3O + CH3CH2O 5.100e+06 0.000 -1410.00 0 0 0 -CH3OO + C2H6 <=> CH3OOH + C2H5 1.900e-05 3.640 17100.00 0 0 0 -C2H6 + H <=> C2H5 + H2 9.800e+07 0.000 9220.00 0 0 0 -C2H6 + O <=> C2H5 + OH 1.100e-13 6.500 274.00 0 0 0 -C2H6 + OH <=> C2H5 + H2O 9.200e+00 2.000 990.00 0 0 0 -C2H6 + HO2 <=> C2H5 + H2O2 1.100e-01 2.500 16850.00 0 0 0 -C2H6 + O2 <=> C2H5 + HO2 7.300e-01 2.500 49160.00 0 0 0 -C2H6 + CH3 <=> C2H5 + CH4 5.600e+04 0.000 9418.00 0 0 0 - DUPLICATE -C2H6 + CH3 <=> C2H5 + CH4 8.400e+08 0.000 22250.00 0 0 0 - DUPLICATE -C2H6 + CH2(S) <=> C2H5 + CH3 1.200e+08 0.000 0.00 0 0 0 -C2H5 + O <=> CH3 + CH2O 4.200e+07 0.000 0.00 0 0 0 -C2H5 + O <=> CH3CHO + H 5.300e+07 0.000 0.00 0 0 0 -C2H5 + O <=> C2H4 + OH 3.100e+07 0.000 0.00 0 0 0 -C2H5 + OH <=> C2H4 + H2O 2.400e+07 0.000 0.00 0 0 0 -C2H5 + HO2 <=> CH3CH2O + OH 3.100e+07 0.000 0.00 0 0 0 -C2H5 + O2 <=> C2H4 + HO2 1.400e+01 1.090 -1975.00 0 0 0 -C2H5 + CH2O <=> C2H6 + HCO 5.500e-03 2.810 5860.00 0 0 0 -C2H5 + HCO <=> C2H6 + CO 4.300e+07 0.000 0.00 0 0 0 -C2H5 + CH3 <=> C2H4 + CH4 9.000e+05 0.000 0.00 0 0 0 -C2H5 + C2H5 <=> C2H6 + C2H4 1.500e+06 0.000 0.00 0 0 0 -C2H4 + H <=> C2H3 + H2 2.400e-04 3.620 11266.00 0 0 0 -CH3 + CH2 <=> C2H4 + H 4.200e+07 0.000 0.00 0 0 0 -CH3 + CH2(S) <=> C2H4 + H 2.000e+07 0.000 0.00 0 0 0 -C2H4 + O <=> CH3 + HCO 3.900e+06 0.000 1494.00 0 0 0 - DUPLICATE -C2H4 + O <=> CH3 + HCO 6.200e+07 0.000 6855.00 0 0 0 - DUPLICATE -C2H4 + O <=> CH2CHO + H 1.700e+06 0.000 1494.00 0 0 0 - DUPLICATE -C2H4 + O <=> CH2CHO + H 2.800e+07 0.000 6855.00 0 0 0 - DUPLICATE -C2H4 + OH <=> C2H3 + H2O 5.400e+01 1.800 4166.00 0 0 0 -C2H4 + HO2 <=> cC2H4O + OH 2.200e+06 0.000 17200.00 0 0 0 -C2H4 + O2 <=> C2H3 + HO2 7.100e+07 0.000 60010.00 0 0 0 -C2H4 + CH3 <=> C2H3 + CH4 6.000e+01 1.560 16630.00 0 0 0 -C2H3 + H <=> C2H2 + H2 4.500e+07 0.000 0.00 0 0 0 -C2H3 + O <=> CH2CO + H 3.000e+07 0.000 0.00 0 0 0 -C2H3 + OH <=> C2H2 + H2O 2.000e+07 0.000 0.00 0 0 0 -C2H3 + HO2 <=> CH2CHO + OH 3.000e+07 0.000 0.00 0 0 0 -C2H3 + O2 <=> CH2CHOO 3.000e+30 -8.000 5680.00 0 0 0 -C2H3 + O2 <=> CH2O + HCO 6.300e+06 0.000 3130.00 0 0 0 -C2H3 + O2 <=> CH2CHO + O 4.800e+06 0.000 4800.00 0 0 0 -C2H3 + O2 <=> C2H2 + HO2 7.600e+05 0.000 7930.00 0 0 0 -C2H3 + O2 <=> CH3O + CO 2.800e+05 0.000 3130.00 0 0 0 -C2H3 + O2 <=> CH3 + CO2 1.300e+04 0.000 3130.00 0 0 0 -C2H3 + CH2O <=> C2H4 + HCO 5.400e-03 2.810 5860.00 0 0 0 -C2H3 + HCO <=> C2H4 + CO 9.000e+07 0.000 0.00 0 0 0 -C2H3 + CH3 <=> C2H2 + CH4 2.100e+07 0.000 0.00 0 0 0 -C2H3 + C2H3 <=> C2H4 + C2H2 1.500e+07 0.000 0.00 0 0 0 -C2H3 + C2H <=> C2H2 + C2H2 3.000e+07 0.000 0.00 0 0 0 -CH2 + CH2 <=> C2H2 + H + H 3.200e+07 0.000 0.00 0 0 0 -C2H2 + O <=> HCCO + H 1.400e+01 2.000 1900.00 0 0 0 -C2H2 + O <=> CH2 + CO 6.100e+00 2.000 1900.00 0 0 0 -C2H2 + O <=> C2H + OH 3.200e+09 -0.600 15000.00 0 0 0 -C2H2 + HO2 <=> CH2O + HCO 3.000e+06 0.000 10000.00 0 0 0 -C2H2 + HO2 <=> CH2CHO + O 3.000e+06 0.000 10000.00 0 0 0 -C2H2 + O2 <=> HCO + HCO 7.000e+01 1.800 30600.00 0 0 0 -C2H2 + CH2(S) <=> C2H2 + CH2 4.000e+07 0.000 0.00 0 0 0 -H2CC <=> C2H2 1.000e+07 0.000 0.00 0 0 0 -H2CC + H <=> C2H2 + H 1.000e+08 0.000 0.00 0 0 0 -H2CC + OH <=> CH2CO + H 2.000e+07 0.000 0.00 0 0 0 -H2CC + O2 <=> CH2 + CO2 1.000e+07 0.000 0.00 0 0 0 -C2 + H2 <=> C2H + H 4.000e-01 2.400 1000.00 0 0 0 -C2H + OH <=> HCCO + H 2.000e+07 0.000 0.00 0 0 0 -C2H + OH <=> C2 + H2O 4.000e+01 2.000 8000.00 0 0 0 -C2H + H2 <=> C2H2 + H 4.100e-01 2.390 864.00 0 0 0 -C2H + O2 <=> CO + CO + H 4.700e+07 -0.160 0.00 0 0 0 -C2H + CH4 <=> CH3 + C2H2 7.200e+06 0.000 976.00 0 0 0 -C2 + OH <=> C2O + H 5.000e+07 0.000 0.00 0 0 0 -C2 + O2 <=> CO + CO 9.000e+06 0.000 980.00 0 0 0 -CH3CH2OH + H <=> CH3CHOH + H2 2.600e+01 1.650 2827.00 0 0 0 -CH3CH2OH + H <=> CH2CH2OH + H2 1.200e+01 1.800 5098.00 0 0 0 -CH3CH2OH + H <=> CH3CH2O + H2 1.500e+01 1.650 3038.00 0 0 0 -CH3CH2OH + O <=> CH3CHOH + OH 1.900e+01 1.850 1824.00 0 0 0 -CH3CH2OH + O <=> CH2CH2OH + OH 9.400e+01 1.700 5459.00 0 0 0 -CH3CH2OH + O <=> CH3CH2O + OH 1.600e+01 2.000 4448.00 0 0 0 -CH3CH2OH + OH <=> CH3CHOH + H2O 4.600e+05 0.150 0.00 0 0 0 -CH3CH2OH + OH <=> CH2CH2OH + H2O 1.700e+05 0.270 600.00 0 0 0 -CH3CH2OH + OH <=> CH3CH2O + H2O 7.500e+05 0.300 1634.00 0 0 0 -CH3CH2OH + HO2 <=> CH3CHOH + H2O2 8.200e-03 2.550 10750.00 0 0 0 -CH3CH2OH + HO2 <=> CH2CH2OH + H2O2 1.200e-02 2.550 15750.00 0 0 0 -CH3CH2OH + HO2 <=> CH3CH2O + H2O2 2.500e+06 0.000 24000.00 0 0 0 -CH3CH2OH + CH3 <=> CH3CHOH + CH4 7.300e-04 2.990 7948.00 0 0 0 -CH3CH2OH + CH3 <=> CH2CH2OH + CH4 2.200e-04 3.180 9622.00 0 0 0 -CH3CH2OH + CH3 <=> CH3CH2O + CH4 1.500e-04 2.990 7649.00 0 0 0 -CH3CHOH + O <=> CH3CHO + OH 1.000e+08 0.000 0.00 0 0 0 -CH3CHOH + H <=> CH2OH + CH3 3.000e+07 0.000 0.00 0 0 0 -CH3CHOH + H <=> C2H4 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH3CHOH + OH <=> CH3CHO + H2O 5.000e+06 0.000 0.00 0 0 0 -CH3CHOH + HO2 <=> CH3CHO + OH + OH 4.000e+07 0.000 0.00 0 0 0 -CH3CHOH + O2 <=> CH3CHO + HO2 8.400e+09 -1.200 0.00 0 0 0 - DUPLICATE -CH3CHOH + O2 <=> CH3CHO + HO2 4.800e+08 0.000 5017.00 0 0 0 - DUPLICATE -CH2CH2OH <=> CH2CHOH + H 2.200e+05 2.840 32920.00 0 0 0 -CH3CH2O <=> CH2CH2OH 2.800e-29 11.900 4450.00 0 0 0 -CH2CH2OH + H <=> CH3 + CH2OH 1.000e+08 0.000 0.00 0 0 0 -CH2CH2OH + O <=> CH2O + CH2OH 4.000e+07 0.000 0.00 0 0 0 -CH2CH2OH + OH <=> CH2CHOH + H2O 2.400e+07 0.000 0.00 0 0 0 -CH2CH2OH + HO2 <=> CH3CH2OH + O2 1.000e+06 0.000 0.00 0 0 0 -CH2CH2OH + HO2 <=> CH2OH + CH2O + OH 3.000e+07 0.000 0.00 0 0 0 -CH2CH2OH + O2 <=> CH2CHOH + HO2 1.400e+01 1.090 -1975.00 0 0 0 -CH3CH2O <=> CH3CHO + H 1.300e+13 0.000 20060.00 0 0 0 -CH3CH2O + H <=> CH3CHO + H2 3.000e+07 0.000 0.00 0 0 0 -CH3CH2O + OH <=> CH3CHO + H2O 3.000e+07 0.000 0.00 0 0 0 -CH3CH2O + O2 <=> CH3CHO + HO2 1.500e+04 0.000 645.00 0 0 0 -CH3CH2O + CO <=> C2H5 + CO2 9.500e+19 -4.930 9080.00 0 0 0 -CH3CHO + H <=> CH3CO + H2 4.700e+07 -0.350 3000.00 0 0 0 -CH3CHO + H <=> CH2CHO + H2 1.900e+06 0.400 5359.00 0 0 0 -CH3CHO + O <=> CH3CO + OH 1.800e+12 -1.900 2975.00 0 0 0 -CH3CHO + O <=> CH2CHO + OH 3.700e+07 -0.200 3556.00 0 0 0 -CH3CHO + OH <=> CH3CO + H2O 2.400e+05 0.300 -1000.00 0 0 0 -CH3CHO + OH <=> CH2CHO + H2O 3.000e+07 -0.600 800.00 0 0 0 -CH3CHO + HO2 <=> CH3CO + H2O2 2.400e+13 -2.200 14030.00 0 0 0 -CH3CHO + HO2 <=> CH2CHO + H2O2 2.300e+05 0.400 14864.00 0 0 0 -CH3CHO + O2 <=> CH3CO + HO2 1.200e-01 2.500 37554.00 0 0 0 -CH3CHO + CH3 <=> CH3CO + CH4 3.900e-13 5.800 2200.00 0 0 0 -CH3CHO + CH3 <=> CH2CHO + CH4 2.500e-05 3.150 5727.00 0 0 0 -cC2H4O <=> CH2CHO + H 1.800e+13 0.200 71780.00 0 0 0 -cC2H4O <=> CH3 + HCO 5.600e+13 0.400 61880.00 0 0 0 -cC2H4O <=> CH3CO + H 2.400e+13 0.250 65310.00 0 0 0 -cC2H4O <=> CH2CO + H2 3.600e+12 -0.200 63030.00 0 0 0 -cC2H4O <=> CH3CHO 3.200e+12 -0.750 46424.00 0 0 0 -cC2H4O <=> C2H2 + H2O 7.600e+12 0.060 69530.00 0 0 0 -cC2H4O + H <=> cC2H3O + H2 2.000e+07 0.000 8310.00 0 0 0 -cC2H4O + H <=> C2H3 + H2O 5.000e+03 0.000 5000.00 0 0 0 -cC2H4O + H <=> C2H4 + OH 9.500e+04 0.000 5000.00 0 0 0 -cC2H4O + O <=> cC2H3O + OH 1.900e+06 0.000 5250.00 0 0 0 -cC2H4O + OH <=> cC2H3O + H2O 1.800e+07 0.000 3610.00 0 0 0 -cC2H4O + HO2 <=> cC2H3O + H2O2 4.000e+06 0.000 17000.00 0 0 0 -cC2H4O + O2 <=> cC2H3O + HO2 4.000e+07 0.000 61500.00 0 0 0 -cC2H4O + CH3 <=> cC2H3O + CH4 1.100e+06 0.000 11830.00 0 0 0 -CH2CHOH + H <=> CHCHOH + H2 2.400e-04 3.630 11266.00 0 0 0 -CH2CHOH + H <=> CH2CHO + H2 1.500e+01 1.700 3000.00 0 0 0 -CH2CHOH + O <=> CH2OH + HCO 3.900e+06 0.000 1494.00 0 0 0 - DUPLICATE -CH2CHOH + O <=> CH2OH + HCO 6.200e+07 0.000 6855.00 0 0 0 - DUPLICATE -CH2CHOH + O <=> CH2CHO + OH 1.600e+01 2.000 4400.00 0 0 0 -CH2CHOH + OH <=> CHCHOH + H2O 1.300e-07 4.200 -860.00 0 0 0 -CH2CHOH + OH <=> CH2CHO + H2O 7.500e+05 0.300 1600.00 0 0 0 -CH2CHOH + O2 <=> CH2O + HCO + OH 3.500e+01 1.800 39000.00 0 0 0 -CHCHOH + H <=> CH2CHO + H 5.000e+07 0.000 0.00 0 0 0 -CHCHOH + O <=> OCHCHO + H 5.000e+07 0.000 0.00 0 0 0 -CHCHOH + O2 <=> HCCOH + HO2 1.400e-04 3.400 3700.00 0 0 0 -cC2H3O <=> CH2CHO 8.700e+31 -6.900 14994.00 0 0 0 -cC2H3O <=> CH2CO + H 5.000e+13 0.000 14863.00 0 0 0 -cC2H3O <=> CH3 + CO 7.100e+12 0.000 14280.00 0 0 0 -CH2CHO + H <=> CH3 + HCO 1.000e+08 0.000 0.00 0 0 0 -CH2CHO + H <=> CH3CO + H 3.000e+07 0.000 0.00 0 0 0 -CH2CHO + H <=> CH2CO + H2 2.000e+07 0.000 0.00 0 0 0 -CH2CHO + O <=> CH2CO + OH 5.000e+07 0.000 0.00 0 0 0 -CH2CHO + OH <=> CH2CO + H2O 2.000e+07 0.000 0.00 0 0 0 -CH2CHO + OH <=> CH2OH + HCO 1.000e+07 0.000 0.00 0 0 0 -CH2CHO + CH3 <=> C2H5 + CO + H 4.900e+08 -0.500 0.00 0 0 0 -CH2CHO + HO2 <=> CH2O + HCO + OH 7.000e+06 -0.500 0.00 0 0 0 -CH2CHO + HO2 <=> CH3CHO + O2 3.000e+06 -0.500 0.00 0 0 0 -CH2CHO + CH2 <=> C2H4 + HCO 5.000e+07 0.000 0.00 0 0 0 -CH2CO + H <=> CH3CO 2.300e+02 1.610 2627.00 0 0 0 -CH3CO + H <=> CH3 + HCO 2.100e+07 0.000 0.00 0 0 0 -CH3CO + H <=> CH2CO + H2 1.200e+07 0.000 0.00 0 0 0 -CH3CO + O <=> CH3 + CO2 1.600e+08 0.000 0.00 0 0 0 -CH3CO + O <=> CH2CO + OH 5.300e+07 0.000 0.00 0 0 0 -CH3CO + OH <=> CH2CO + H2O 1.200e+07 0.000 0.00 0 0 0 -CH3CO + CH3OO <=> CH3 + CO2 + CH3O 2.400e+07 0.000 0.00 0 0 0 -CH3CO + CH3 <=> C2H6 + CO 3.300e+07 0.000 0.00 0 0 0 -CH3CO + CH3 <=> CH2CO + CH4 5.300e+07 0.000 0.00 0 0 0 -CH3CO + O2 <=> CH2O + CO + OH 1.900e+06 0.000 0.00 0 0 0 -CH2CO + H <=> CH3 + CO 3.300e+04 0.851 2840.00 0 0 0 -CH2CO + H <=> HCCO + H2 3.000e+01 2.000 10000.00 0 0 0 -CH2CO + O <=> CO2 + CH2 1.800e+06 0.000 1350.00 0 0 0 -CH2CO + O <=> HCCO + OH 2.000e+01 2.000 10000.00 0 0 0 -CH2CO + OH <=> CH2OH + CO 1.000e+06 0.000 -1013.00 0 0 0 -CH2CO + OH <=> CH3 + CO2 6.700e+05 0.000 -1013.00 0 0 0 -CH2CO + OH <=> HCCO + H2O 1.000e+01 2.000 3000.00 0 0 0 -CH2CO + CH2(S) <=> C2H4 + CO 1.600e+08 0.000 0.00 0 0 0 -HCCOH + H <=> HCCO + H2 3.000e+01 2.000 1000.00 0 0 0 -HCCOH + O <=> HCCO + OH 2.000e+01 2.000 1900.00 0 0 0 -HCCOH + OH <=> HCCO + H2O 1.000e+01 2.000 1000.00 0 0 0 -HCCO + H <=> CH2(S) + CO 1.500e+08 0.000 0.00 0 0 0 -HCCO + O <=> CO + CO + H 1.000e+08 0.000 0.00 0 0 0 -HCCO + OH <=> HCO + HCO 1.000e+07 0.000 0.00 0 0 0 -HCCO + OH <=> C2O + H2O 6.000e+07 0.000 0.00 0 0 0 -HCCO + O2 <=> CO2 + CO + H 4.900e+06 -0.142 1150.00 0 0 0 -HCCO + O2 <=> CO + CO + OH 1.600e+05 -0.020 1020.00 0 0 0 -HCCO + O2 <=> HCO + CO + O 2.200e-04 2.690 3540.00 0 0 0 -HCCO + CH2 <=> C2H3 + CO 3.000e+07 0.000 0.00 0 0 0 -HCCO + HCCO <=> C2H2 + CO + CO 1.000e+07 0.000 0.00 0 0 0 -C2O + O <=> CO + CO 5.200e+07 0.000 0.00 0 0 0 -C2O + OH <=> CO + CO + H 2.000e+07 0.000 0.00 0 0 0 -C2O + O2 <=> CO + CO + O 1.000e+07 0.000 2600.00 0 0 0 -C2O + O2 <=> CO + CO2 1.000e+07 0.000 2600.00 0 0 0 -CH3CH2OOH + H <=> CH3CHO + OH + H2 6.500e+04 0.000 1860.00 0 0 0 -CH3CH2OOH + H <=> CH3CH2OO + H2 4.300e+04 0.000 1860.00 0 0 0 -CH3CH2OOH + H <=> CH3CH2O + H2O 1.200e+04 0.000 1860.00 0 0 0 -CH3CH2OOH + O <=> CH3CHO + OH + OH 1.600e+07 0.000 4750.00 0 0 0 -CH3CH2OOH + O <=> CH3CH2OO + OH 8.700e+06 0.000 4750.00 0 0 0 -CH3CH2OOH + OH <=> CH3CHO + OH + H2O 7.200e+05 0.000 -258.00 0 0 0 -CH3CH2OOH + OH <=> CH3CH2OO + H2O 1.100e+06 0.000 -437.00 0 0 0 -CH3CH2OOH + HO2 <=> CH3CH2OO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH3CH2OO + H <=> CH3CH2O + OH 9.600e+07 0.000 0.00 0 0 0 -CH3CH2OO + O <=> CH3CH2O + O2 1.600e+07 0.000 -145.00 0 0 0 -CH3CH2OO + OH <=> CH3CH2OH + O2 2.000e+09 -0.600 0.00 0 0 0 -CH3CH2OO + OH <=> CH3CH2O + HO2 4.000e+05 0.600 0.00 0 0 0 -CH3CH2OO + HO2 <=> CH3CH2OOH + O2 4.500e+05 0.000 -1391.00 0 0 0 -CH3CH2OO + CO <=> CH3CH2O + CO2 1.600e-01 2.180 17940.00 0 0 0 -CH3CH2OO + CH3 <=> CH3CH2O + CH3O 5.100e+06 0.000 -1411.00 0 0 0 -CH3CH2OO + CH4 <=> CH3CH2OOH + CH3 4.700e-02 2.500 21000.00 0 0 0 -CH3CH2OO + CH3OH <=> CH3CH2OOH + CH2OH 4.000e+07 0.000 19400.00 0 0 0 -CH3CH2OO + CH2O <=> CH3CH2OOH + HCO 4.100e-02 2.500 10206.00 0 0 0 -CH3CH2OO + C2H5 <=> CH3CH2O + CH3CH2O 5.100e+06 0.000 -1411.00 0 0 0 -CH3CH2OO + C2H6 <=> CH3CH2OOH + C2H5 8.600e-06 3.760 17200.00 0 0 0 -CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH3CO 2.400e+13 -2.200 14030.00 0 0 0 -CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH2CHO 2.300e+05 0.400 14864.00 0 0 0 -CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2 2.900e+05 -0.270 408.00 0 0 0 -CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2 4.300e+03 0.000 -850.00 0 0 0 -CH2CH2OOH <=> cC2H4O + OH 1.300e+10 0.720 15380.00 0 0 0 -CH2CH2OOH <=> CH3CH2OO 1.200e+07 1.040 17980.00 0 0 0 -CH2CH2OOH <=> C2H4 + HO2 1.300e+11 0.520 16150.00 0 0 0 -CH2CHOOH + H <=> CH2CHOO + H2 4.300e+04 0.000 1860.00 0 0 0 -CH2CHOOH + H <=> CH2CHO + H2O 1.200e+04 0.000 1860.00 0 0 0 -CH2CHOOH + O <=> CH2CHOO + OH 8.700e+06 0.000 4750.00 0 0 0 -CH2CHOOH + OH <=> CH2CHOO + H2O 1.100e+06 0.000 -437.00 0 0 0 -CH2CHOOH + HO2 <=> CH2CHOO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH2CHOO <=> C2H2 + HO2 9.600e+48 -8.868 110591.00 0 0 0 -CH2CHOO <=> CH2O + HCO 3.100e+47 -8.701 111046.00 0 0 0 -CH2CHOO + H <=> CH2CHO + OH 9.600e+07 0.000 0.00 0 0 0 -CH2CHOO + O <=> CH2CHO + O2 1.600e+07 0.000 -145.00 0 0 0 -CH2CHOO + OH <=> CH2CHOH + O2 2.000e+09 -0.600 0.00 0 0 0 -CH2CHOO + OH <=> CH2CHO + HO2 4.000e+05 0.600 0.00 0 0 0 -CH2CHOO + HO2 <=> CH2CHOOH + O2 4.500e+05 0.000 -1391.00 0 0 0 -CH2CHOO + CO <=> CH2CHO + CO2 1.600e-01 2.180 17940.00 0 0 0 -CH2CHOO + CH3 <=> CH2CHO + CH3O 5.100e+06 0.000 -1411.00 0 0 0 -CH2CHOO + CH4 <=> CH2CHOOH + CH3 4.700e-02 2.500 21000.00 0 0 0 -CH2CHOO + CH3OH <=> CH2CHOOH + CH2OH 4.000e+07 0.000 19400.00 0 0 0 -CH2CHOO + CH2O <=> CH2CHOOH + HCO 4.100e-02 2.500 10206.00 0 0 0 -CH2CHOO + C2H6 <=> CH2CHOOH + C2H5 8.600e-06 3.760 17200.00 0 0 0 -OCHCHO + H <=> CH2O + HCO 3.000e+07 0.000 0.00 0 0 0 -OCHCHO + OH <=> HCO + CO + H2O 6.600e+06 0.000 0.00 0 0 0 +Reactions: + + + +// Glarborg, +// +// ***************************************************************************** +// H2/O2 subset * +// ***************************************************************************** +// + + H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 + + + H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 + H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 + + O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 + DUPLICATE + O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 + DUPLICATE + + OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 + + + OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 + H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 + HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 + HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 + HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 + +// These three add up to give Glarborg's preferred rate, but the third of them +// has a negative A which RMG does not like: + // HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 + // // DUPLICATE + // HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + // // DUPLICATE + // HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 + // // DUPLICATE +// Instead here is a rate from Baulch et al JPCRF 1994 as reported by +// http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 +// although the valid temperature range is not very large... + HO2 + OH = H2O + O2 2.89E13 0.000 -497 *1.58 0.0 0.0 + + HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 + DUPLICATE + HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 + DUPLICATE + + H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 + H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 + H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 + + H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 + DUPLICATE + H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 + DUPLICATE + +// +// ***************************************************************************** +// CO/CO2 subset * +// ***************************************************************************** +// + + + CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 + CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 + + HOCO + OH = CO2 + H2O 4.6E12 0.000 -89 0.0 0.0 0.0 + DUPLICATE + HOCO + OH = CO2 + H2O 9.5E06 2.000 -89 0.0 0.0 0.0 + DUPLICATE + + HOCO + OH = CO + H2O2 1.0E13 0.000 0 0.0 0.0 0.0 + HOCO + O2 = CO2 + HO2 9.9E11 0.000 0 0.0 0.0 0.0 + +// +// ***************************************************************************** +// CH2O subset * +// ***************************************************************************** +// + + CH2O + H = HCO + H2 4.1E08 1.470 2444 0.0 0.0 0.0 + CH2O + O = HCO + OH 4.2E11 0.570 2760 0.0 0.0 0.0 + CH2O + O2 = HCO + HO2 2.4E05 2.500 36461 0.0 0.0 0.0 + +//SCRATCH: RMG doesn't like this rate; cfg replaced it with baulch + CH2O + OH = HCO + H2O 7.8E07 1.630 -1055 0.0 0.0 0.0 +//CH2O + OH = HCO + H2O 4.9E12 0.0 -79.5 0.0 0.0 0.0 + CH2O + HO2 = HCO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + CH2O + CH3 = HCO + CH4 3.2E01 3.360 4310 0.0 0.0 0.0 + + HCO + H = CO + H2 1.1E14 0.000 0 0.0 0.0 0.0 + HCO + O = CO + OH 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + O = CO2 + H 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + OH = CO + H2O 1.1E14 0.000 0 0.0 0.0 0.0 + HCO + O2 = CO + HO2 3.4E12 0.000 0 0.0 0.0 0.0 + HCO + HO2 = CO2 + OH + H 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + HCO = CO + CH2O 2.7E13 0.000 0 0.0 0.0 0.0 + +// +// ***************************************************************************** +// CH4 subset * +// ***************************************************************************** +// + + CH4 + H = CH3 + H2 4.1E03 3.156 8755 0.0 0.0 0.0 + CH4 + O = CH3 + OH 4.4E05 2.500 6577 0.0 0.0 0.0 + CH4 + OH = CH3 + H2O 1.0E06 2.182 2506 0.0 0.0 0.0 + CH4 + HO2 = CH3 + H2O2 4.7E04 2.500 21000 0.0 0.0 0.0 +//CH4 + O2 = CH3 + HO2 see reverse + CH4 + CH2 = CH3 + CH3 4.3E12 0.000 10030 0.0 0.0 0.0 + CH4 + CH2(S) = CH3 + CH3 4.3E13 0.000 0 0.0 0.0 0.0 + + + CH3 + H = CH2 + H2 9.0E13 0.000 15100 0.0 0.0 0.0 + CH2(S) + H2 = CH3 + H 7.2E13 0.000 0 0.0 0.0 0.0 + CH3 + O = CH2O + H 6.9E13 0.000 0 0.0 0.0 0.0 + CH3 + O = H2 + CO + H 1.5E13 0.000 0 0.0 0.0 0.0 + CH3 + OH = CH2 + H2O 1.1E03 3.000 2780 0.0 0.0 0.0 + CH2(S) + H2O = CH3 + OH 3.0E15 -0.600 0 0.0 0.0 0.0 + + + CH3 + HO2 = CH4 + O2 1.2E05 2.228 -3020 0.0 0.0 0.0 +// RMG dislikes! replaced with Jasper +//CH3 + HO2 = CH4 + O2 2.5E08 1.250 -1630 0.0 0.0 0.0 +//CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 + +// replace with Jasper +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 +// CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 + CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 + CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 + + + CH3 + HCO = CH4 + CO 2.8E13 0.000 0 0.0 0.0 0.0 + CH3 + CH3 = C2H5 + H 5.4E13 0.000 16055 0.0 0.0 0.0 + + +// CH2 + H = CH + H2 1.0E18 -1.560 0 0.0 0.0 0.0 + CH2 + O = CO + H + H 5.0E13 0.000 0 0.0 0.0 0.0 + CH2 + O = CO + H2 3.0E13 0.000 0 0.0 0.0 0.0 + CH2 + OH = CH2O + H 3.0E13 0.000 0 0.0 0.0 0.0 +// CH2 + OH = CH + H2O 1.1E07 2.000 3000 0.0 0.0 0.0 + CH2 + O2 = CO + H2O 2.2E22 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO2 + H + H 3.3E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CH2O + O 3.3E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO2 + H2 2.6E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO + OH + H 1.6E21 -3.300 2867 0.0 0.0 0.0 + CH2 + CO2 = CO + CH2O 1.0E11 0.000 1000 0.0 0.0 0.0 + + + CH2(S) + H = CH2 + H 2.0E14 0.000 0 0.0 0.0 0.0 +// CH2(S) + H = CH + H2 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + O = CO + H + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + OH = CH2O + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + O2 = CO + OH + H 7.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + H2O = CH2 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + CO2 = CH2O + CO 1.1E13 0.000 0 0.0 0.0 0.0 +// CH + H = C + H2 1.5E14 0.000 0 0.0 0.0 0.0 +// CH + O = CO + H 5.7E13 0.000 0 0.0 0.0 0.0 +// CH + OH = HCO + H 3.0E13 0.000 0 0.0 0.0 0.0 +// CH + OH = C + H2O 4.0E07 2.000 3000 0.0 0.0 0.0 +// CH + O2 = HCO + O 3.3E13 0.000 0 0.0 0.0 0.0 +// CH + H2O = CH2O + H 5.7E12 0.000 -755 0.0 0.0 0.0 +// CH + CO2 = HCO + CO 8.8E06 1.750 -1040 0.0 0.0 0.0 +// C + OH = CO + H 5.0E13 0.000 0 0.0 0.0 0.0 +// C + O2 = CO + O 2.0E13 0.000 0 0.0 0.0 0.0 + + + CH3OH + H = CH2OH + H2 2.9E09 1.240 4491 0.0 0.0 0.0 + CH3OH + H = CH3O + H2 5.1E08 1.240 4491 0.0 0.0 0.0 + CH3OH + O = CH2OH + OH 2.1E13 0.000 5305 0.0 0.0 0.0 + CH3OH + O = CH3O + OH 3.7E12 0.000 5305 0.0 0.0 0.0 + CH3OH + OH = CH2OH + H2O 1.5E08 1.4434 113 0.0 0.0 0.0 + CH3OH + OH = CH3O + H2O 2.7E07 1.4434 113 0.0 0.0 0.0 + CH3OH + HO2 = CH2OH + H2O2 2.0E13 0.000 15000 0.0 0.0 0.0 + CH3OH + O2 = CH2OH + HO2 6.0E13 0.000 46600 0.0 0.0 0.0 + CH3OH + O2 = CH3O + HO2 6.0E13 0.000 54800 0.0 0.0 0.0 + + + CH2OH + H = CH2O + H2 1.4E13 0.000 0 0.0 0.0 0.0 + CH2OH + H = CH3 + OH 6.0E12 0.000 0 0.0 0.0 0.0 + + + CH2OH + O = CH2O + OH 6.6E13 0.000 -693 0.0 0.0 0.0 + CH2OH + OH = CH2O + H2O 2.4E13 0.000 0 0.0 0.0 0.0 + CH2OH + HO2 = CH2O + H2O2 1.2E13 0.000 0 0.0 0.0 0.0 + + CH2OH + O2 = CH2O + HO2 7.2E13 0.000 3736 0.0 0.0 0.0 + DUPLICATE + CH2OH + O2 = CH2O + HO2 2.9E16 -1.500 0 0.0 0.0 0.0 + DUPLICATE + + CH2OH + HCO = CH3OH + CO 1.0E13 0.000 0 0.0 0.0 0.0 + CH2OH + HCO = CH2O + CH2O 1.5E13 0.000 0 0.0 0.0 0.0 + CH2OH + CH2O = CH3OH + HCO 5.5E03 2.810 5862 0.0 0.0 0.0 + CH2OH + CH2OH = CH3OH + CH2O 4.8E12 0.000 0 0.0 0.0 0.0 + CH2OH + CH3O = CH3OH + CH2O 2.4E12 0.000 0 0.0 0.0 0.0 + CH2OH + CH4 = CH3OH + CH3 2.2E01 3.100 16227 0.0 0.0 0.0 + + + CH3O + H = CH2O + H2 5.3E13 0.000 745 0.0 0.0 0.0 + CH3O + H = CH3 + OH 4.6E12 0.000 745 0.0 0.0 0.0 + + + CH3O + O = CH2O + OH 3.8E12 0.000 0 0.0 0.0 0.0 + CH3O + OH = CH2O + H2O 1.8E13 0.000 0 0.0 0.0 0.0 + CH3O + HO2 = CH2O + H2O2 3.0E11 0.000 0 0.0 0.0 0.0 + CH3O + O2 = CH2O + HO2 2.2E10 0.000 1749 0.0 0.0 0.0 + CH3O + CO = CH3 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 + CH3O + CH3 = CH2O + CH4 2.4E13 0.000 0 0.0 0.0 0.0 + CH3O + CH4 = CH3OH + CH3 1.3E14 0.000 15073 0.0 0.0 0.0 + CH3O + CH2O = CH3OH + HCO 1.0E11 0.000 2981 0.0 0.0 0.0 + + CH3O + CH3O = CH3OH + CH2O 6.0E13 0.000 0 0.0 0.0 0.0 + + + CH3OOH + H = CH2O + OH + H2 5.4E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + H = CH3OO + H2 5.4E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + H = CH3O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + O = CH2O + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 + CH3OOH + O = CH3OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 + CH3OOH + OH = CH3OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 + CH3OOH + OH = CH2O + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 + CH3OOH + HO2 = CH3OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + + CH3OO + H = CH3O + OH 1.0E14 0.000 0 0.0 0.0 0.0 + CH3OO + O = CH3O + O2 1.6E13 0.000 -445 0.0 0.0 0.0 + CH3OO + OH = CH3OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + CH3OO + OH = CH3O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 + CH3OO + HO2 = CH3OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 + CH3OO + CH3 = CH3O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH3OO + CH4 = CH3OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 + CH3OO + HCO = CH3O + H + CO2 3.0E13 0.000 0 0.0 0.0 0.0 + CH3OO + CO = CH3O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 + CH3OO + CH2O = CH3OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 + CH3OO + CH3O = CH2O + CH3OOH 3.0E11 0.000 0 0.0 0.0 0.0 + CH3OO + CH3OH = CH3OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 + CH3OO + CH3OO = CH3O + CH3O + O2 1.1E18 -2.400 1800 0.0 0.0 0.0 + DUPLICATE + CH3OO + CH3OO = CH3O + CH3O + O2 7.0E10 0.000 800 0.0 0.0 0.0 + DUPLICATE + + CH3OO + CH3OO = CH3OH + CH2O + O2 2.0E11 -0.550 -1600 0.0 0.0 0.0 + CH3OO + C2H5 = CH3O + CH3CH2O 5.1E12 0.000 -1410 0.0 0.0 0.0 + CH3OO + C2H6 = CH3OOH + C2H5 1.9E01 3.640 17100 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// C2 subset * +// ***************************************************************************** +// + + C2H6 + H = C2H5 + H2 9.8E13 0.000 9220 0.0 0.0 0.0 + C2H6 + O = C2H5 + OH 1.1E-07 6.500 274 0.0 0.0 0.0 + C2H6 + OH = C2H5 + H2O 9.2E06 2.000 990 0.0 0.0 0.0 + C2H6 + HO2 = C2H5 + H2O2 1.1E05 2.500 16850 0.0 0.0 0.0 + C2H6 + O2 = C2H5 + HO2 7.3E05 2.500 49160 0.0 0.0 0.0 + + C2H6 + CH3 = C2H5 + CH4 5.6E10 0.000 9418 0.0 0.0 0.0 + DUPLICATE + C2H6 + CH3 = C2H5 + CH4 8.4E14 0.000 22250 0.0 0.0 0.0 + DUPLICATE + + C2H6 + CH2(S) = C2H5 + CH3 1.2E14 0.000 0 0.0 0.0 0.0 + + C2H5 + O = CH3 + CH2O 4.2E13 0.000 0 0.0 0.0 0.0 + C2H5 + O = CH3CHO + H 5.3E13 0.000 0 0.0 0.0 0.0 + C2H5 + O = C2H4 + OH 3.1E13 0.000 0 0.0 0.0 0.0 + C2H5 + OH = C2H4 + H2O 2.4E13 0.000 0 0.0 0.0 0.0 + C2H5 + HO2 = CH3CH2O + OH 3.1E13 0.000 0 0.0 0.0 0.0 + + C2H5 + O2 = C2H4 + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 + + C2H5 + CH2O = C2H6 + HCO 5.5E03 2.810 5860 0.0 0.0 0.0 + C2H5 + HCO = C2H6 + CO 4.3E13 0.000 0 0.0 0.0 0.0 +//C2H5 + HCO = C2H6 + CO 1.2E14 0.000 0 0.0 0.0 0.0 + C2H5 + CH3 = C2H4 + CH4 9.0E11 0.000 0 0.0 0.0 0.0 + C2H5 + C2H5 = C2H6 + C2H4 1.5E12 0.000 0 0.0 0.0 0.0 + + C2H4 + H = C2H3 + H2 2.4E02 3.620 11266 0.0 0.0 0.0 +// CH4 + CH = C2H4 + H 3.0E13 0.000 -400 0.0 0.0 0.0 + CH3 + CH2 = C2H4 + H 4.2E13 0.000 0 0.0 0.0 0.0 + CH3 + CH2(S) = C2H4 + H 2.0E13 0.000 0 0.0 0.0 0.0 + + C2H4 + O = CH3 + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 + DUPLICATE + C2H4 + O = CH3 + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 + DUPLICATE + + C2H4 + O = CH2CHO + H 1.7E12 0.000 1494 0.0 0.0 0.0 + DUPLICATE + C2H4 + O = CH2CHO + H 2.8E13 0.000 6855 0.0 0.0 0.0 + DUPLICATE + +// RMG doesn't like this rate; I replaced it with NIST +// C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 +C2H4 + OH = C2H3 + H2O 5.4E07 1.8 4166 0.0 0.0 0.0 + +// Alternative fit to 60 atm,600-900K with no duplicate +// fit to 60 atm,600-900K +// C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 0.0 0.0 0.0 + + C2H4 + HO2 = cC2H4O + OH 2.2E12 0.000 17200 0.0 0.0 0.0 + C2H4 + O2 = C2H3 + HO2 7.1E13 0.000 60010 0.0 0.0 0.0 + C2H4 + CH3 = C2H3 + CH4 6.0E07 1.560 16630 0.0 0.0 0.0 + + C2H3 + H = C2H2 + H2 4.5E13 0.000 0 0.0 0.0 0.0 +// CH3 + CH = C2H3 + H 3.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + O = CH2CO + H 3.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + OH = C2H2 + H2O 2.0E13 0.000 0 0.0 0.0 0.0 + + C2H3 + HO2 = CH2CHO + OH 3.0E13 0.000 0 0.0 0.0 0.0 +// PM 60 bar +// RMG dislikes; cfg replaced w mclin +// C2H3 + O2 = CH2CHOO 1.1E12 0.000 -1680 0.0 0.0 0.0 +// C.F.Goldsmith replaced the above rate expression from Glarborg with the following rate expression from +// A. M. Mebel, E. W. G. Diau, M. C. Lin, and K. Morokuma J. Am. Chem. Soc. 1996, 118, 9759-9771 http://dx.doi.org/10.1021/ja961476e + C2H3 + O2 = CH2CHOO 3.0E36 -8.0 5680 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH2O + HCO 6.3E12 0.000 3130 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH2CHO + O 4.8E12 0.000 4800 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = C2H2 + HO2 7.6E11 0.000 7930 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH3O + CO 2.8E11 0.000 3130 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH3 + CO2 1.3E10 0.000 3130 0.0 0.0 0.0 + + + C2H3 + CH2O = C2H4 + HCO 5.4E03 2.810 5860 0.0 0.0 0.0 + C2H3 + HCO = C2H4 + CO 9.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + CH3 = C2H2 + CH4 2.1E13 0.000 0 0.0 0.0 0.0 +// C2H3 + CH = CH2 + C2H2 5.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + C2H3 = C2H4 + C2H2 1.5E13 0.000 0 0.0 0.0 0.0 + C2H3 + C2H = C2H2 + C2H2 3.0E13 0.000 0 0.0 0.0 0.0 + +// CH3 + C = C2H2 + H 5.0E13 0.000 0 0.0 0.0 0.0 +// CH2 + CH = C2H2 + H 4.0E13 0.000 0 0.0 0.0 0.0 + CH2 + CH2 = C2H2 + H + H 3.2E13 0.000 0 0.0 0.0 0.0 +//CH2 + CH2 = C2H2 + H + H 4.0E13 0.000 0 0.0 0.0 0.0 + + C2H2 + O = HCCO + H 1.4E07 2.000 1900 0.0 0.0 0.0 + C2H2 + O = CH2 + CO 6.1E06 2.000 1900 0.0 0.0 0.0 + C2H2 + O = C2H + OH 3.2E15 -0.600 15000 0.0 0.0 0.0 + C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 + C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 + C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 + C2H2 + CH2(S) = C2H2 + CH2 4.0E13 0.000 0 0.0 0.0 0.0 + + H2CC = C2H2 1.0E07 0.000 0 0.0 0.0 0.0 + H2CC + H = C2H2 + H 1.0E14 0.000 0 0.0 0.0 0.0 + H2CC + OH = CH2CO + H 2.0E13 0.000 0 0.0 0.0 0.0 + H2CC + O2 = CH2 + CO2 1.0E13 0.000 0 0.0 0.0 0.0 + + C2 + H2 = C2H + H 4.0E05 2.40 1000 0.0 0.0 0.0 +// CH2 + C = C2H + H 5.0E13 0.000 0 0.0 0.0 0.0 +// C2H + O = CH + CO 5.0E13 0.000 0 0.0 0.0 0.0 + C2H + OH = HCCO + H 2.0E13 0.000 0 0.0 0.0 0.0 + C2H + OH = C2 + H2O 4.0E07 2.000 8000 0.0 0.0 0.0 + C2H + H2 = C2H2 + H 4.1E05 2.390 864 0.0 0.0 0.0 + C2H + O2 = CO + CO + H 4.7E13 -0.16 0 0.0 0.0 0.0 + C2H + CH4 = CH3 + C2H2 7.2E12 0.000 976 0.0 0.0 0.0 + + +// C2 + O = C + CO 1.0E14 0.000 0 0.0 0.0 0.0 + C2 + OH = C2O + H 5.0E13 0.000 0 0.0 0.0 0.0 + C2 + O2 = CO + CO 9.0E12 0.000 980 0.0 0.0 0.0 + + + CH3CH2OH + H = CH3CHOH + H2 2.6E07 1.650 2827 0.0 0.0 0.0 + CH3CH2OH + H = CH2CH2OH + H2 1.2E07 1.800 5098 0.0 0.0 0.0 + CH3CH2OH + H = CH3CH2O + H2 1.5E07 1.650 3038 0.0 0.0 0.0 + CH3CH2OH + O = CH3CHOH + OH 1.9E07 1.850 1824 0.0 0.0 0.0 + CH3CH2OH + O = CH2CH2OH + OH 9.4E07 1.700 5459 0.0 0.0 0.0 + CH3CH2OH + O = CH3CH2O + OH 1.6E07 2.000 4448 0.0 0.0 0.0 + CH3CH2OH + OH = CH3CHOH + H2O 4.6E11 0.150 0 0.0 0.0 0.0 + CH3CH2OH + OH = CH2CH2OH + H2O 1.7E11 0.270 600 0.0 0.0 0.0 + CH3CH2OH + OH = CH3CH2O + H2O 7.5E11 0.300 1634 0.0 0.0 0.0 + CH3CH2OH + HO2 = CH3CHOH + H2O2 8.2E03 2.550 10750 0.0 0.0 0.0 + CH3CH2OH + HO2 = CH2CH2OH + H2O2 1.2E04 2.550 15750 0.0 0.0 0.0 + CH3CH2OH + HO2 = CH3CH2O + H2O2 2.5E12 0.000 24000 0.0 0.0 0.0 + CH3CH2OH + CH3 = CH3CHOH + CH4 7.3E02 2.990 7948 0.0 0.0 0.0 + CH3CH2OH + CH3 = CH2CH2OH + CH4 2.2E02 3.180 9622 0.0 0.0 0.0 + CH3CH2OH + CH3 = CH3CH2O + CH4 1.5E02 2.990 7649 0.0 0.0 0.0 + + CH3CHOH + O = CH3CHO + OH 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CHOH + H = CH2OH + CH3 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CHOH + H = C2H4 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CHOH + OH = CH3CHO + H2O 5.0E12 0.000 0 0.0 0.0 0.0 + CH3CHOH + HO2 = CH3CHO + OH + OH 4.0E13 0.000 0 0.0 0.0 0.0 + + CH3CHOH + O2 = CH3CHO + HO2 8.4E15 -1.200 0 0.0 0.0 0.0 + DUPLICATE + CH3CHOH + O2 = CH3CHO + HO2 4.8E14 0.000 5017 0.0 0.0 0.0 + DUPLICATE + + CH2CH2OH = CH2CHOH + H 2.2E05 2.840 32920 0.0 0.0 0.0 + CH3CH2O = CH2CH2OH 2.8E-29 11.900 4450 0.0 0.0 0.0 + CH2CH2OH + H = CH3 + CH2OH 1.0E14 0.000 0 0.0 0.0 0.0 + + CH2CH2OH + O = CH2O + CH2OH 4.0E13 0.000 0 0.0 0.0 0.0 +//CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + CH2CH2OH + OH = CH2CHOH + H2O 2.4E13 0.000 0 0.0 0.0 0.0 +//CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 + CH2CH2OH + HO2 = CH3CH2OH + O2 1.0E12 0.000 0 0.0 0.0 0.0 + CH2CH2OH + HO2 => CH2OH + CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 +//CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 + CH2CH2OH + O2 = CH2CHOH + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 + + CH3CH2O = CH3CHO + H 1.3E13 0.000 20060 0.0 0.0 0.0 + CH3CH2O + H = CH3CHO + H2 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CH2O + OH = CH3CHO + H2O 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CH2O + O2 = CH3CHO + HO2 1.5E10 0.000 645 0.0 0.0 0.0 + CH3CH2O + CO = C2H5 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 + + + CH3CHO + H = CH3CO + H2 4.7E13 -0.350 3000 0.0 0.0 0.0 + CH3CHO + H = CH2CHO + H2 1.9E12 0.400 5359 0.0 0.0 0.0 + CH3CHO + O = CH3CO + OH 1.8E18 -1.900 2975 0.0 0.0 0.0 + CH3CHO + O = CH2CHO + OH 3.7E13 -0.200 3556 0.0 0.0 0.0 + CH3CHO + OH = CH3CO + H2O 2.4E11 0.300 -1000 0.0 0.0 0.0 + CH3CHO + OH = CH2CHO + H2O 3.0E13 -0.600 800 0.0 0.0 0.0 + CH3CHO + HO2 = CH3CO + H2O2 2.4E19 -2.200 14030 0.0 0.0 0.0 + CH3CHO + HO2 = CH2CHO + H2O2 2.3E11 0.400 14864 0.0 0.0 0.0 + CH3CHO + O2 = CH3CO + HO2 1.2E05 2.500 37554 0.0 0.0 0.0 + CH3CHO + CH3 = CH3CO + CH4 3.9E-07 5.800 2200 0.0 0.0 0.0 + CH3CHO + CH3 = CH2CHO + CH4 2.5E01 3.150 5727 0.0 0.0 0.0 + + cC2H4O = CH2CHO + H 1.8E13 0.200 71780 0.0 0.0 0.0 + cC2H4O = CH3 + HCO 5.6E13 0.400 61880 0.0 0.0 0.0 + cC2H4O = CH3CO + H 2.4E13 0.250 65310 0.0 0.0 0.0 + cC2H4O = CH2CO + H2 3.6E12 -0.200 63030 0.0 0.0 0.0 + cC2H4O = CH3CHO 3.2E12 -0.750 46424 0.0 0.0 0.0 + cC2H4O = C2H2 + H2O 7.6E12 0.060 69530 0.0 0.0 0.0 +//cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 + cC2H4O + H = cC2H3O + H2 2.0E13 0.000 8310 0.0 0.0 0.0 + cC2H4O + H = C2H3 + H2O 5.0E09 0.000 5000 0.0 0.0 0.0 + cC2H4O + H = C2H4 + OH 9.5E10 0.000 5000 0.0 0.0 0.0 + cC2H4O + O = cC2H3O + OH 1.9E12 0.000 5250 0.0 0.0 0.0 + cC2H4O + OH = cC2H3O + H2O 1.8E13 0.000 3610 0.0 0.0 0.0 + cC2H4O + HO2 = cC2H3O + H2O2 4.0E12 0.000 17000 0.0 0.0 0.0 + cC2H4O + O2 = cC2H3O + HO2 4.0E13 0.000 61500 0.0 0.0 0.0 + cC2H4O + CH3 = cC2H3O + CH4 1.1E12 0.000 11830 0.0 0.0 0.0 + + CH2CHOH + H = CHCHOH + H2 2.4E02 3.630 11266 0.0 0.0 0.0 + CH2CHOH + H = CH2CHO + H2 1.5E07 1.700 3000 0.0 0.0 0.0 + + CH2CHOH + O = CH2OH + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 + DUPLICATE + CH2CHOH + O = CH2OH + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 + DUPLICATE + + CH2CHOH + O = CH2CHO + OH 1.6E07 2.000 4400 0.0 0.0 0.0 + CH2CHOH + OH = CHCHOH + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 + CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 + CH2CHOH + O2 => CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 + + CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 +//#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 0.0 0.0 0.0 + + cC2H3O = CH2CHO 8.7E31 -6.900 14994 0.0 0.0 0.0 + cC2H3O = CH2CO + H 5.0E13 0.000 14863 0.0 0.0 0.0 + cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 + + + CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 + CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + O = CH2CO + OH 5.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 + +//#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 + CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 + CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 + CH2CHO + HO2 = CH3CHO + O2 3.0E12 -0.500 0 0.0 0.0 0.0 + CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 +// CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 + + + CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 + CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 + CH3CO + H = CH2CO + H2 1.2E13 0.000 0 0.0 0.0 0.0 + CH3CO + O = CH3 + CO2 1.6E14 0.000 0 0.0 0.0 0.0 + CH3CO + O = CH2CO + OH 5.3E13 0.000 0 0.0 0.0 0.0 + CH3CO + OH = CH2CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 + CH3CO + CH3OO = CH3 + CO2 + CH3O 2.4E13 0.000 0 0.0 0.0 0.0 + CH3CO + CH3 = C2H6 + CO 3.3E13 0.000 0 0.0 0.0 0.0 + CH3CO + CH3 = CH2CO + CH4 5.3E13 0.000 0 0.0 0.0 0.0 + CH3CO + O2 = CH2O + CO + OH 1.9E12 0.000 0 0.0 0.0 0.0 + + CH2CO + H = CH3 + CO 3.3E10 0.851 2840 0.0 0.0 0.0 + CH2CO + H = HCCO + H2 3.0E07 2.000 10000 0.0 0.0 0.0 +// CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 + CH2CO + O = CO2 + CH2 1.8E12 0.000 1350 0.0 0.0 0.0 + CH2CO + O = HCCO + OH 2.0E07 2.000 10000 0.0 0.0 0.0 + CH2CO + OH = CH2OH + CO 1.0E12 0.000 -1013 0.0 0.0 0.0 + CH2CO + OH = CH3 + CO2 6.7E11 0.000 -1013 0.0 0.0 0.0 + CH2CO + OH = HCCO + H2O 1.0E07 2.000 3000 0.0 0.0 0.0 + CH2CO + CH2(S) = C2H4 + CO 1.6E14 0.000 0 0.0 0.0 0.0 + + HCCOH + H = HCCO + H2 3.0E07 2.000 1000 0.0 0.0 0.0 + HCCOH + O = HCCO + OH 2.0E07 2.000 1900 0.0 0.0 0.0 + HCCOH + OH = HCCO + H2O 1.0E07 2.000 1000 0.0 0.0 0.0 + + + HCCO + H = CH2(S) + CO 1.5E14 0.000 0 0.0 0.0 0.0 + HCCO + O = CO + CO + H 1.0E14 0.000 0 0.0 0.0 0.0 + HCCO + OH = HCO + HCO 1.0E13 0.000 0 0.0 0.0 0.0 + HCCO + OH = C2O + H2O 6.0E13 0.000 0 0.0 0.0 0.0 + HCCO + O2 = CO2 + CO + H 4.9E12 -0.142 1150 0.0 0.0 0.0 + HCCO + O2 = CO + CO + OH 1.6E11 -0.020 1020 0.0 0.0 0.0 + HCCO + O2 = HCO + CO + O 2.2E02 2.690 3540 0.0 0.0 0.0 + HCCO + CH2 = C2H3 + CO 3.0E13 0.000 0 0.0 0.0 0.0 +// HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 + HCCO + HCCO = C2H2 + CO + CO 1.0E13 0.000 0 0.0 0.0 0.0 + + + +// C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 + C2O + O = CO + CO 5.2E13 0.000 0 0.0 0.0 0.0 + C2O + OH = CO + CO + H 2.0E13 0.000 0 0.0 0.0 0.0 + C2O + O2 = CO + CO + O 1.0E13 0.000 2600 0.0 0.0 0.0 + C2O + O2 = CO + CO2 1.0E13 0.000 2600 0.0 0.0 0.0 + +// C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 + + + CH3CH2OOH + H = CH3CHO + OH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 + CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 + CH3CH2OOH + H = CH3CH2O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 + CH3CH2OOH + O = CH3CHO + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 + CH3CH2OOH + O = CH3CH2OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 + CH3CH2OOH + OH = CH3CHO + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 + CH3CH2OOH + OH = CH3CH2OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 + CH3CH2OOH + HO2 = CH3CH2OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + + + CH3CH2OO + H = CH3CH2O + OH 9.6E13 0.000 0 0.0 0.0 0.0 + CH3CH2OO + O = CH3CH2O + O2 1.6E13 0.000 -145 0.0 0.0 0.0 + CH3CH2OO + OH = CH3CH2OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + CH3CH2OO + OH = CH3CH2O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 + CH3CH2OO + HO2 = CH3CH2OOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 + CH3CH2OO + CO = CH3CH2O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 + CH3CH2OO + CH3 = CH3CH2O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH3CH2OO + CH4 = CH3CH2OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 + CH3CH2OO + CH3OH = CH3CH2OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 + CH3CH2OO + CH2O = CH3CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 + CH3CH2OO + C2H5 = CH3CH2O + CH3CH2O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH3CH2OO + C2H6 = CH3CH2OOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 + CH3CH2OO + CH3CHO = CH3CH2OOH + CH3CO 2.4E19 -2.200 14030 0.0 0.0 0.0 + CH3CH2OO + CH3CHO = CH3CH2OOH + CH2CHO 2.3E11 0.400 14864 0.0 0.0 0.0 + CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 + CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 + + CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 + CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 + CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 + + CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 + CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 + CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 + CH2CHOOH + OH = CH2CHOO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 + CH2CHOOH + HO2 = CH2CHOO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + +// 100 atm + CH2CHOO = C2H2 + HO2 9.6E48 -8.868 110591 0.0 0.0 0.0 +// 100 atm + CH2CHOO = CH2O + HCO 3.1E47 -8.701 111046 0.0 0.0 0.0 +// 60atm, 6-900K fit +// CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 +// 100 atm +//CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 + + CH2CHOO + H = CH2CHO + OH 9.6E13 0.000 0 0.0 0.0 0.0 + CH2CHOO + O = CH2CHO + O2 1.6E13 0.000 -145 0.0 0.0 0.0 + CH2CHOO + OH = CH2CHOH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + CH2CHOO + OH = CH2CHO + HO2 4.0E11 0.600 0 0.0 0.0 0.0 + CH2CHOO + HO2 = CH2CHOOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 + CH2CHOO + CO = CH2CHO + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 + CH2CHOO + CH3 = CH2CHO + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH2CHOO + CH4 = CH2CHOOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 + CH2CHOO + CH3OH = CH2CHOOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 + CH2CHOO + CH2O = CH2CHOOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 + CH2CHOO + C2H6 = CH2CHOOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 + +// 60atm, 6-900K fit +// CYCOOC. = CH2O + HCO 6.1E10 0.000 914 0.0 0.0 0.0 +// meohcys4e (100 atm) +// CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 + + + + OCHCHO + H = CH2O + HCO 3.0E13 0.000 0 0.0 0.0 0.0 + OCHCHO + OH = HCO + CO + H2O 6.6E12 0.000 0 0.0 0.0 0.0 + +// HOCH2CH2OO = CH2O + CH2O + OH 9.4E08 0.994 22250 0.0 0.0 0.0 +//HOCH2CH2OO + HO2 = HOCH2CH2OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +//HOCH2CH2OO + HO2 => HOCH2CH2O + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +//HOCH2CH2OO + HO2 => CH2O + CH2OH + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +// HOCH2CH2OO + HO2 => CH2O + OH + CH2OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +//HOCH2CH2OO + CH2O => HOCH2CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 +//HOCH2CH2OO + CH2O => CH2O + CH2OH + OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 +// HOCH2CH2OO + CH2O => CH2O + OH + CH2OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 +//HOCH2CH2OO + C2H4 => HOCH2CH2O + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 +// HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 + + + + + + diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C2/species.txt b/output/RMG_database/kinetics_libraries/Glarborg/C2/species.txt index 47a56758ed..8bd46bae03 100755 --- a/output/RMG_database/kinetics_libraries/Glarborg/C2/species.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C2/species.txt @@ -1,227 +1,287 @@ -C2 -1 C 1 {2,T} -2 C 1 {1,T} +/// H,O species -C2H -1 C 0 {2,T} -2 C 1 {1,T} +H +1 H 1 -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} -C2H3 -1 C 0 {2,D} -2 C 1 {1,D} +O +1 O 2T -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +OH +1 O 1 {2,S} +2 H 0 {1,S} -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +H2 +1 H 0 {2,S} +2 H 0 {1,S} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} +O2 +1 O 1 {2,S} +2 O 1 {1,S} + + +HO2 +1 O 0 {2,S} {3,S} +2 O 1 {1,S} +3 H 0 {1,S} + +H2O +1 O 0 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} + +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} + +// CO species + +CO +1 C 2T {2,D} +2 O 0 {1,D} + +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +HOCO +1 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} + +// C1 species + +CH4 +1 C 0 + +CH3 +1 C 1 -C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} CH2 -1 C 2T +1 C 2T CH2(S) -1 C 2S +1 C 2S -CH2CH2OH -1 C 0 {2,S} {3,S} -2 C 1 {1,S} -3 O 0 {1,S} -CH2CH2OOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} -4 C 1 {2,S} +//CH +//1 C 3 -CH2CHO -1 C 0 {2,S} {3,D} -2 C 1 {1,S} -3 O 0 {1,D} +//C +//1 C 4 -CH2CHOH -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 O 0 {1,S} +//---------------------- -CH2CHOO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 O 1 {1,S} -4 C 0 {2,D} +CH3OH +1 C 0 {2,S} +2 O 0 {1,S} -CH2CHOOH -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} +CH3O +1 O 1 {2,S} +2 C 0 {1,S} -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} + +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} CH2O -1 C 0 {2,D} -2 O 0 {1,D} +1 C 0 {2,D} +2 O 0 {1,D} -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} +HCO +1 C 1 {2,D} +2 O 0 {1,D} -CH3 -1 C 1 +//----------------------- -CH3CH2O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 1 {1,S} +CH3OOH +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} -CH3CH2OH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +CH3OO +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} -CH3CH2OO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 1 {1,S} -4 C 0 {2,S} +//CH2OOH +//1 C 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 O 0 {2,S} -CH3CH2OOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} -4 C 0 {2,S} -CH3CHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} -3 O 0 {1,D} +// C2 species -CH3CHOH -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 O 0 {2,S} +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} -CH3CO -1 C 1 {2,S} {3,D} -2 C 0 {1,S} -3 O 0 {1,D} -CH3O -1 C 0 {2,S} -2 O 1 {1,S} +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} -CH3OO -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 C 0 {1,S} +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} -CH3OOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} -CH4 -1 C 0 +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} -CHCHOH -1 C 0 {2,D} {3,S} -2 C 1 {1,D} -3 O 0 {1,S} +H2CC +1 C 2 {2,D} +2 C 0 {1,D} -CO -1 C 2T {2,D} -2 O 0 {1,D} +C2H +1 C 1 {2,T} +2 C 0 {1,T} -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +C2 +1 C 1 {2,T} +2 C 1 {1,T} -H -1 H 1 +//---------------------------- -H2 -1 H 0 {2,S} -2 H 0 {1,S} +CH3CH2OH +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} -H2CC -1 C 2S {2,D} -2 C 0 {1,D} +CH3CH2O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 1 {2,S} -H2O -1 O 0 +CH3CHOH +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 O 0 {2,S} -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} +CH2CH2OH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} -HCCO -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 O 0 {1,D} +CH3CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + +cC2H4O +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} + + +//-------------------- + +CH2CHOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} + +CHCHOH +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} + +cC2H3O +1 C 1 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} -3 O 0 {1,S} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 O 0 {2,S} -HCO -1 C 1 {2,D} -2 O 0 {1,D} +CH3CO +1 C 0 {2,S} +2 C 1 {1,S} {3,D} +3 O 0 {2,D} -HO2 -1 O 0 {2,S} -2 O 1 {1,S} +CH2CHO +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} -HOCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} +CH2CO +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -O -1 O 2T +HCCO +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -O2 -1 O 1 {2,S} -2 O 1 {1,S} +C2O +1 C 2T {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} OCHCHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 O 0 {1,D} -4 O 0 {2,D} +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -OH -1 O 1 +// ---------------------- -cC2H3O -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} +CH3CH2OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} -cC2H4O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} +CH3CH2OO +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + + +//CH3CHOOH +//1 O 0 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 1 {2,S} {4,S} +//4 C 0 {3,S} + + +CH2CH2OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} + +CH2CHOOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + +CH2CHOO +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + +// what is this?!? +//CYCOOC. + +//HOCH2CH2OO +//1 O 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,S} +//4 C 0 {3,S} {5,S} +//5 O 0 {4,S} diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt b/output/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt index 32866afb34..0f0e4361ff 100644 --- a/output/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt @@ -1,301 +1,452 @@ +// CFG from Glarborg + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: -CH2O (+M) <=> HCO + H (+M) 8.000e+15 0.000 87726.00 0 0 0 -CH4/2.00/ H2O/6.00/ C2H6/3.00/ H2/2.00/ N2/1.00/ CO2/2.00/ CO/1.50/ - LOW / 3.734e+15 0.000 73479.00/ - -CH2O (+M) <=> CO + H2 (+M) 3.700e+13 0.000 71969.00 0 0 0 -C2H6/3.00/ H2O/6.00/ CO2/2.00/ N2/1.00/ CO/1.50/ CH4/2.00/ H2/2.00/ - LOW / 5.661e+15 0.000 65849.00/ - -H + O2 (+M) <=> HO2 (+M) 1.500e+06 0.600 0.00 0 0 0 -AR/0.00/ H2/2.00/ O2/0.78/ N2/0.00/ H2O/11.00/ - LOW / 3.500e+10 -0.410 -1116.00/ - TROE / 0.5000 1e-30 1e+30/ - -H2O2 (+M) <=> OH + OH (+M) 4.000e+11 0.000 37137.00 0 0 0 -AR/0.64/ H2/2.50/ H2O/12.00/ - LOW / 2.291e+16 0.000 43638.00/ - TROE / 0.5000 1e-30 1e+30 1e+30/ - -CO + O (+M) <=> CO2 (+M) 1.800e+04 0.000 2384.00 0 0 0 -H2O/12.00/ CO2/3.80/ H2/2.50/ CO/1.90/ - LOW / 1.350e+18 -2.790 4191.00/ - TROE / 1.0000 1e-30 1e+30 1e+30/ - -CH3 + H (+M) <=> CH4 (+M) 2.100e+08 0.000 0.00 0 0 0 -CH4/1.90/ C2H6/4.80/ - LOW / 6.467e+17 -1.800 0.00/ - TROE / 0.6376 1e-30 3.2e+03 1e+30/ - -CH2 + H (+M) <=> CH3 (+M) 3.800e+10 -0.800 0.00 0 0 0 -H2O/6.00/ AR/0.70/ N2/1.00/ - LOW / 4.800e+21 -3.140 1230.00/ - TROE / 0.6800 78 2e+03 5.6e+03/ - -CH3 + CH3 (+M) <=> C2H6 (+M) 3.600e+07 0.000 0.00 0 0 0 -CO/1.50/ C2H6/3.00/ CO2/2.00/ H2O/6.00/ CH4/2.00/ H2/2.00/ N2/1.00/ - LOW / 1.269e+35 -7.000 2762.00/ - TROE / 0.6200 73 1.2e+03 1e+30/ - -CH3OH (+M) <=> CH3 + OH (+M) 2.100e+18 -0.615 92540.00 0 0 0 -C2H6/3.00/ CH4/2.00/ H2/2.00/ CO/1.50/ CO2/2.00/ H2O/6.00/ N2/1.00/ - LOW / 2.600e+49 -8.800 101500.00/ - TROE / 0.7656 1.9e+03 60 9.4e+03/ - -CH2OH (+M) <=> CH2O + H (+M) 2.800e+14 -0.730 32820.00 0 0 0 -H2/2.00/ H2O/5.00/ CO/2.00/ CO2/3.00/ - LOW / 6.010e+33 -5.390 36200.00/ - TROE / 0.9600 68 1.9e+03 7.5e+03/ - -CH2OH + H (+M) <=> CH3OH (+M) 4.300e+09 -0.790 0.00 0 0 0 -CO2/2.00/ CH4/2.00/ H2/2.00/ C2H6/3.00/ N2/1.00/ H2O/6.00/ CO/1.50/ - LOW / 3.844e+31 -6.210 1333.00/ - TROE / 0.2500 2.1e+02 1.4e+03 1e+30/ - -CH3O (+M) <=> CH2O + H (+M) 6.800e+13 0.000 26154.00 0 0 0 -CO/1.50/ C2H6/3.00/ H2O/6.00/ CO2/2.00/ N2/1.00/ CH4/2.00/ H2/2.00/ - LOW / 1.867e+25 -3.000 24291.00/ - TROE / 0.5000 1e+03 2e+03/ - -CH3O + H (+M) <=> CH3OH (+M) 2.400e+06 0.515 50.00 0 0 0 -H2/2.00/ N2/1.00/ CH4/2.00/ C2H6/3.00/ CO2/2.00/ H2O/6.00/ CO/1.50/ - LOW / 4.660e+35 -7.440 14080.00/ - TROE / 0.7000 1e+02 9e+04 1e+04/ - -CH2CHCH2 + H (+M) <=> C3H6 (+M) 2.000e+08 0.000 0.00 0 0 0 -CO2/2.00/ C2H4/3.00/ C2H6/3.00/ H2O/6.00/ CH4/2.00/ C2H2/3.00/ CO/1.50/ H2/2.00/ AR/0.70/ - LOW / 1.300e+54 -12.000 5970.00/ - TROE / 0.0200 1.1e+03 1.1e+03 6.9e+03/ - -C2H3 + CH3 (+M) <=> C3H6 (+M) 2.500e+07 0.000 0.00 0 0 0 -CH4/2.00/ C2H6/3.00/ CO2/2.00/ CO/1.50/ AR/0.70/ C2H2/3.00/ H2/2.00/ H2O/6.00/ C2H4/3.00/ - LOW / 4.300e+52 -11.940 9770.00/ - TROE / 0.1750 1.3e+03 6e+04 1e+04/ - -H2CCCH2 + H (+M) <=> CH3CCH2 (+M) 8.500e+06 0.000 2000.00 0 0 0 -C2H4/3.00/ H2/2.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ C2H2/3.00/ H2O/6.00/ AR/0.70/ - LOW / 1.100e+28 -5.000 4450.00/ - TROE / 0.7086 1.3e+02 1.8e+03 5.7e+03/ - -H3CCCH + H (+M) <=> CH3CCH2 (+M) 6.500e+06 0.000 2000.00 0 0 0 -CO2/2.00/ H2O/6.00/ CH4/2.00/ C2H6/3.00/ C2H2/3.00/ H2/2.00/ C2H4/3.00/ AR/0.70/ CO/1.50/ - LOW / 8.450e+33 -7.270 6577.00/ - TROE / 0.7086 1.3e+02 1.8e+03 5.7e+03/ - -H2CCCH2 + H (+M) <=> CH2CHCH2 (+M) 1.200e+05 0.690 3007.00 0 0 0 -C2H2/3.00/ H2O/6.00/ CO/1.50/ C2H6/3.00/ AR/0.70/ CO2/2.00/ H2/2.00/ CH4/2.00/ C2H4/3.00/ - LOW / 5.560e+27 -5.000 4448.00/ - TROE / 0.7086 1.3e+02 1.8e+03 5.7e+03/ - -H2CCCH + H (+M) <=> H2CCCH2 (+M) 1.000e+11 -0.820 315.00 0 0 0 -CO2/3.00/ CO/2.00/ H2/2.00/ H2O/8.60/ - LOW / 3.500e+49 -4.880 2225.00/ - TROE / 0.7086 1.3e+02 1.8e+03 5.7e+03/ - -H2CCCH + H (+M) <=> H3CCCH (+M) 1.000e+11 -0.820 315.00 0 0 0 -H2/2.00/ CO/2.00/ H2O/8.60/ CO2/3.00/ - LOW / 3.500e+49 -4.880 2225.00/ - TROE / 0.7086 1.3e+02 1.8e+03 5.7e+03/ - -H + H + M <=> H2 + M 7.000e+11 -1.000 0.00 0 0 0 -H2O/0.00/ H2/0.00/ N2/0.00/ - -H + O + M <=> OH + M 6.200e+10 -0.600 0.00 0 0 0 -H2O/5.00/ - -O + O + M <=> O2 + M 1.900e+07 0.000 -1788.00 0 0 0 -N2/1.50/ O2/1.50/ H2O/10.00/ - -OH + H + M <=> H2O + M 4.500e+16 -2.000 0.00 0 0 0 -H2/0.73/ H2O/12.00/ AR/0.38/ - -CH2(S) + M <=> CH2 + M 1.000e+13 0.000 0.00 0 0 0 -H2O/0.00/ N2/0.00/ H/0.00/ AR/0.00/ - -CO + OH (+M) <=> CO2 + H (+M) PLOG / 0.00101325 9.300e+04 0.000 0.00 / - PLOG / 1.01325 8.000e+04 0.000 0.00 / - PLOG / 3.03975 7.000e+04 0.000 0.00 / - PLOG / 10.1325 3.700e+06 0.000 12518.00 / - PLOG / 20.265 2.900e+06 0.000 11922.00 / - PLOG / 50.6625 1.500e+06 0.000 13909.00 / - PLOG / 81.06 1.500e+05 0.000 1987.00 / - PLOG / 101.325 1.500e+05 0.000 1987.00 / - PLOG / 658.612 2.300e+05 0.200 4968.00 / - PLOG / 2026.5 3.700e+01 1.340 2186.00 / - DUPLICATE - -CO + OH (+M) <=> CO2 + H (+M) PLOG / 0.00101325 7.100e-01 1.800 1133.00 / - PLOG / 1.01325 8.800e-01 1.770 954.00 / - PLOG / 3.03975 2.900e-01 1.900 397.00 / - PLOG / 10.1325 9.300e+01 1.100 0.00 / - PLOG / 20.265 4.500e+01 1.200 0.00 / - PLOG / 50.6625 5.800e+00 1.500 0.00 / - PLOG / 81.06 2.500e-01 1.900 0.00 / - PLOG / 101.325 1.900e-01 1.940 0.00 / - PLOG / 658.612 7.000e-01 1.700 298.00 / - PLOG / 2026.5 0.000e+00 0.000 0.00 / - DUPLICATE - -CO + OH (+M) <=> HOCO (+M) PLOG / 0.00101325 1.000e+19 -6.000 2981.00 / - PLOG / 1.01325 6.000e+20 -5.600 2881.00 / - PLOG / 3.03975 2.200e+21 -5.600 3239.00 / - PLOG / 10.1325 1.500e+19 -5.000 1987.00 / - PLOG / 20.265 4.200e+20 -5.700 1927.00 / - PLOG / 50.6625 4.900e+19 -5.200 1987.00 / - PLOG / 81.06 5.200e+19 -5.200 1987.00 / - PLOG / 101.325 1.100e+22 -6.000 2384.00 / - PLOG / 658.612 3.200e+35 -10.000 6955.00 / - PLOG / 2026.5 5.500e+38 -11.000 7948.00 / - DUPLICATE - -CO + OH (+M) <=> HOCO (+M) PLOG / 0.00101325 0.000e+00 0.000 0.00 / - PLOG / 1.01325 0.000e+00 0.000 0.00 / - PLOG / 3.03975 0.000e+00 0.000 0.00 / - PLOG / 10.1325 1.300e+31 -8.400 7948.00 / - PLOG / 20.265 7.500e+22 -6.000 3775.00 / - PLOG / 50.6625 4.000e+32 -9.000 6955.00 / - PLOG / 81.06 7.700e+29 -8.000 6557.00 / - PLOG / 101.325 1.800e+30 -8.000 7153.00 / - PLOG / 658.612 2.900e+60 -17.100 19870.00 / - PLOG / 2026.5 2.700e+61 -17.000 22851.00 / - DUPLICATE - -CO + OH (+M) <=> HOCO (+M) PLOG / 0.00101325 0.000e+00 0.000 0.00 / - PLOG / 1.01325 0.000e+00 0.000 0.00 / - PLOG / 3.03975 0.000e+00 0.000 0.00 / - PLOG / 10.1325 0.000e+00 0.000 0.00 / - PLOG / 20.265 4.000e+33 -9.000 9935.00 / - PLOG / 50.6625 5.000e+37 -10.000 13015.00 / - PLOG / 81.06 9.000e+41 -11.200 15499.00 / - PLOG / 101.325 2.000e+48 -13.000 19671.00 / - PLOG / 658.612 2.000e+57 -15.200 27421.00 / - PLOG / 2026.5 1.000e+68 -18.000 37157.00 / - DUPLICATE - -HOCO (+M) <=> CO2 + H (+M) PLOG / 1.01325 3.500e+56 -15.000 46500.00 / - PLOG / 10.1325 3.200e+57 -15.000 46500.00 / - PLOG / 20.265 6.000e+57 -15.000 46500.00 / - PLOG / 50.6625 1.400e+58 -15.000 46500.00 / - PLOG / 101.325 2.800e+58 -15.000 46500.00 / - DUPLICATE - -HOCO (+M) <=> CO2 + H (+M) PLOG / 1.01325 2.500e+69 -18.000 60000.00 / - PLOG / 10.1325 2.200e+70 -18.000 60000.00 / - PLOG / 20.265 4.300e+70 -18.000 60000.00 / - PLOG / 50.6625 1.000e+71 -18.000 60000.00 / - PLOG / 101.325 2.000e+71 -18.000 60000.00 / - DUPLICATE - -HCO (+M) <=> H + CO (+M) PLOG / 1.01325 9.900e+11 -0.865 16755.00 / - PLOG / 10.1325 7.200e+12 -0.865 16755.00 / - PLOG / 20.265 1.300e+13 -0.865 16755.00 / - PLOG / 50.6625 2.900e+13 -0.865 16755.00 / - PLOG / 101.325 5.300e+13 -0.865 16755.00 / - -CH3 + O2 (+M) <=> CH3OO (+M) PLOG / 1.01325 5.000e+16 -3.850 2000.00 / - PLOG / 10.1325 3.400e+15 -3.200 2300.00 / - PLOG / 20.265 4.100e+14 -2.940 1900.00 / - PLOG / 50.6625 2.800e+12 -2.200 1400.00 / - PLOG / 101.325 1.100e+13 -2.300 1800.00 / - DUPLICATE - -CH3 + O2 (+M) <=> CH3OO (+M) PLOG / 1.01325 0.000e+00 0.000 0.00 / - PLOG / 10.1325 0.000e+00 0.000 0.00 / - PLOG / 20.265 3.300e+23 -5.600 6850.00 / - PLOG / 50.6625 5.600e+22 -5.250 6850.00 / - PLOG / 101.325 4.100e+24 -5.700 8750.00 / - DUPLICATE - -CH3OOH (+M) <=> CH3O + OH (+M) PLOG / 1.01325 2.000e+35 -6.700 47450.00 / - PLOG / 10.1325 1.100e+28 -4.150 46190.00 / - PLOG / 50.6625 2.800e+26 -3.500 46340.00 / - PLOG / 1013.25 2.200e+17 -0.420 44622.00 / - -C2H4 + OH (+M) <=> CH3 + CH2O (+M) PLOG / 1.01325 1.800e+00 1.680 2061.00 / - PLOG / 10.1325 2.400e+03 0.560 6007.00 / - PLOG / 101.325 2.800e+07 -0.500 11455.00 / - -C2H4 + OH (+M) <=> CH3CHO + H (+M) PLOG / 1.01325 2.400e-08 3.910 1723.00 / - PLOG / 10.1325 8.200e+02 1.010 10507.00 / - PLOG / 101.325 6.800e+03 0.810 13867.00 / - -C2H4 + OH (+M) <=> CH2CHOH + H (+M) PLOG / 1.01325 3.200e-01 2.190 5256.00 / - PLOG / 10.1325 1.900e+02 1.430 7829.00 / - PLOG / 101.325 8.500e+04 0.750 11491.00 / - -C2H4 + OH (+M) <=> CH2CH2OH (+M) PLOG / 1.01325 6.000e+31 -8.140 8043.00 / - PLOG / 10.1325 6.000e+31 -7.770 10736.00 / - PLOG / 101.325 6.000e+31 -7.440 14269.00 / - DUPLICATE - -C2H4 + OH (+M) <=> CH2CH2OH (+M) PLOG / 1.01325 7.300e+17 -6.910 2855.00 / - PLOG / 10.1325 3.000e+20 -4.870 2297.00 / - PLOG / 101.325 2.800e+13 -2.410 1011.00 / - DUPLICATE - -C2H2 + OH (+M) <=> CH3 + CO (+M) PLOG / 1.01325 1.300e+03 0.730 2579.00 / - PLOG / 10.1325 4.300e+02 0.920 3736.00 / - PLOG / 101.325 8.300e-01 1.770 4697.00 / - -C2H2 + OH (+M) <=> HCCOH + H (+M) PLOG / 1.01325 2.400e+00 2.000 12713.00 / - PLOG / 10.1325 3.200e+00 1.970 12810.00 / - PLOG / 101.325 7.300e+00 1.890 13603.00 / - -C2H2 + OH (+M) <=> CHCHOH (+M) PLOG / 1.01325 1.900e+38 -11.380 6299.00 / - PLOG / 10.1325 1.500e+18 -4.060 3261.00 / - PLOG / 101.325 6.200e+14 -2.800 2831.00 / - PLOG / 1013.25 1.100e+02 1.340 332.00 / - DUPLICATE - -C2H2 + OH (+M) <=> CHCHOH (+M) PLOG / 1.01325 3.500e+25 -6.200 6635.00 / - PLOG / 10.1325 4.500e+25 -5.920 8761.00 / - PLOG / 101.325 1.600e+23 -4.910 9734.00 / - PLOG / 1013.25 6.000e+01 1.620 240.00 / - DUPLICATE - -C2H2 + OH (+M) <=> CH2CO + H (+M) PLOG / 1.01325 7.500e+00 1.550 2106.00 / - PLOG / 10.1325 5.100e+00 1.650 3400.00 / - PLOG / 101.325 1.500e-02 2.450 4477.00 / - -CHCHOH (+M) <=> HCCOH + H (+M) PLOG / 1.01325 1.100e+31 -6.153 51383.00 / - PLOG / 10.1325 1.500e+32 -6.168 52239.00 / - PLOG / 101.325 5.500e+29 -5.057 52377.00 / - -CH2CHO (+M) <=> CH2CO + H (+M) PLOG / 0.0101325 2.400e+25 -4.800 43424.00 / - PLOG / 0.101325 2.400e+30 -5.860 46114.00 / - PLOG / 1.01325 1.300e+34 -6.570 49454.00 / - PLOG / 10.1325 3.500e+36 -6.920 52979.00 / - PLOG / 101.325 1.200e+36 -6.480 55171.00 / - -CH2CHO (+M) <=> CH3 + CO (+M) PLOG / 0.0101325 1.200e+30 -6.070 41332.00 / - PLOG / 0.101325 6.400e+32 -6.570 44282.00 / - PLOG / 1.01325 6.500e+34 -6.870 47191.00 / - PLOG / 10.1325 2.200e+35 -6.760 49548.00 / - PLOG / 101.325 2.200e+33 -5.970 50448.00 / - -CH2CHO + O2 (+M) <=> CH2O + CO + OH (+M) PLOG / 1.01325 5.700e+11 -1.757 11067.00 / - PLOG / 10.1325 1.100e+08 -0.610 11422.00 / - PLOG / 101.325 1.500e-16 6.690 4868.00 / - -CH3CO (+M) <=> CH3 + CO (+M) PLOG / 0.0101325 6.900e+14 -1.970 14584.00 / - PLOG / 0.101325 2.000e+16 -2.090 15197.00 / - PLOG / 1.01325 6.500e+18 -2.520 16436.00 / - PLOG / 10.1325 8.200e+19 -2.550 17263.00 / - PLOG / 101.325 1.300e+20 -2.320 18012.00 / - -CH3CH2OOH (+M) <=> CH3CH2O + OH (+M) PLOG / 1.01325 2.000e+35 -6.700 47450.00 / - PLOG / 10.1325 1.100e+28 -4.150 46190.00 / - PLOG / 50.6625 2.800e+26 -3.500 46340.00 / - -CH3CHO + OH (+M) <=> CH3CHO + OH (+M) PLOG / 1.01325 3.500e+06 -0.947 979.00 / - PLOG / 10.1325 3.500e+07 -0.947 980.00 / - PLOG / 101.325 5.800e+08 -1.012 1068.00 / - -CH2CHOOH (+M) <=> CH2CHO + OH (+M) PLOG / 1.01325 2.000e+35 -6.700 47450.00 / - PLOG / 10.1325 1.100e+28 -4.150 46190.00 / - PLOG / 50.6625 2.800e+26 -3.500 46340.00 / +// C1 + CH2O (+M) = HCO + H (+M) 8.0E15 0.000 87726 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /3.734E15 0.0 73479/ + + CH2O (+M) = CO + H2 (+M) 3.7E13 0.000 71969 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /5.661E15 0.0 65849/ + +// CFG from Glarborg; extra collision efficiencies taken from Leeds + + H + O2 (+M) = HO2 (+M) 1.5E12 0.600 0 0.0 0.0 0.0 + N2/0/ AR/0/ H2O/11/ H2/2/ O2/0.78/ + LOW / 3.5E16 -0.41 -1116 / + TROE / 0.5 1.0E-30 1.0E30 / + + +// H + O2 (+AR) = HO2 (+AR) 1.5E12 0.600 0 0.0 0.0 0.0 +// LOW / 9.04E19 -1.500 490 / +// TROE / 0.5 1.0E-30 1.0E30 / + +// H + O2 (+N2) = HO2 (+N2) 1.5E12 0.600 0 0.0 0.0 0.0 +// LOW / 6.37E20 -1.720 520 / +// TROE / 0.8 1.0E-30 1.0E30 / + + + H2O2 (+M) = OH + OH (+M) 4.0E11 0.000 37137 0.0 0.0 0.0 + H2O/12/ H2/2.5/ AR/0.64/ + LOW /2.291E16 0.0 43638/ + TROE /0.5 1E-30 1E30 1E30/ + + + + CO + O (+M) = CO2 (+M) 1.8E10 0.000 2384 0.0 0.0 0.0 + H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ + LOW /1.35E24 -2.79 4191/ + TROE /1.0 1E-30 1E30 1E30/ + + +// C1 system + + CH3 + H (+M) = CH4 (+M) 2.1E14 0.000 0 0.0 0.0 0.0 + CH4/1.9/ C2H6/4.8/ + LOW /6.467E23 -1.8 0/ + TROE /0.6376 1E-30 3230 1E30/ + + + + CH2 + H (+M) = CH3 (+M) 3.8E16 -0.800 0 0.0 0.0 0.0 + N2/1.0/ H2O/6/ AR/0.7/ + LOW / 4.8E27 -3.14 1230/ + TROE/ 0.68 78 1995 5590 / + + + + + CH3 + CH3 (+M) = C2H6 (+M) 3.6E13 0.000 0 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /1.269E41 -7.0 2762/ + TROE /0.62 73 1180 1E30/ + + + CH3OH (+M) = CH3 + OH (+M) 2.1E18 -0.6148 92540 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /2.60E49 -8.80 101500/ + TROE /0.7656 1910 59.51 9374/ + + + CH2OH (+M) = CH2O + H (+M) 2.8E14 -0.730 32820 0.0 0.0 0.0 + H2/2/ H2O/5/ CO/2/ CO2/3/ + LOW /6.01E33 -5.39 36200/ + TROE /0.96 67.6 1855 7543/ + + + CH2OH + H (+M) = CH3OH (+M) 4.3E15 -0.790 0 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /3.844E37 -6.21 1333/ + TROE /0.25 210 1434 1E30/ + + CH3O (+M) = CH2O + H (+M) 6.8E13 0.000 26154 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /1.867E25 -3.0 24291/ + TROE /0.5 1000 2000/ + + + CH3O + H (+M) = CH3OH (+M) 2.4E12 0.515 50 0.0 0.0 0.0 + N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + LOW /4.66E41 -7.44 14080/ + TROE /0.7 100 90000 10000/ + + + CH2CHCH2 + H (+M) = C3H6 (+M) 2.0E14 0.000 0 0.0 0.0 0.0 +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ + LOW / 1.3E60 -12.0 5970/ + TROE/ 0.020 1097 1097 6860 / + + C2H3 + CH3 (+M) = C3H6 (+M) 2.5E13 0.000 0 0.0 0.0 0.0 + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ + LOW / 4.3E58 -11.94 9770/ + TROE / 0.175 1341 60000 10140 / + + H2CCCH2 + H (+M) = CH3CCH2 (+M) 8.5E12 0.000 2000 0.0 0.0 0.0 + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ + LOW/1.1E34 -5.0 4450./ + TROE/0.7086 134 1784 5740/ + + H3CCCH + H (+M) = CH3CCH2 (+M) 6.5E12 0.000 2000 0.0 0.0 0.0 +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ + LOW / 8.45E39 -7.270 6577.0/ + TROE/0.7086 134 1784 5740/ + + H2CCCH2 + H (+M) = CH2CHCH2 (+M) 1.2E11 0.690 3007 0.0 0.0 0.0 +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ + LOW / 5.56E33 -5.000 4448.0/ + TROE/0.7086 134 1784 5740/ + + H2CCCH + H (+M) = H2CCCH2 (+M) 1.0E17 -0.820 315 0.0 0.0 0.0 + H2/2/ CO/2/ CO2/3/ H2O/8.6/ + LOW/3.5E55 -4.88 2225/ + TROE/0.7086 134 1784 5740/ + + + H2CCCH + H (+M) = H3CCCH (+M) 1.0E17 -0.820 315 0.0 0.0 0.0 + H2/2/ CO/2/ CO2/3/ H2O/8.6/ + LOW/3.5E55 -4.88 2225/ + TROE/0.7086 134 1784 5740/ + +//reduced by cfg + +H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 + N2/0/ H2O/0/ H2/0/ + + H + O + M = OH + M 6.2E16 -0.600 0 0.0 0.0 0.0 + H2O/5/ + + O + O + M = O2 + M 1.9E13 0.000 -1788 0.0 0.0 0.0 + N2/1.5/ O2/1.5/ H2O/10/ + + + OH + H + M = H2O + M 4.5E22 -2.000 0 0.0 0.0 0.0 + AR/0.38/ H2/0.73/ H2O/12/ + +// C1 + + //CH2 + M = CH + H + M 5.6E15 0.000 89000 0.0 0.0 0.0 + //CH2 + M = C + H2 + M 5.8E12 0.500 68500 0.0 0.0 0.0 + + + CH2(S) + M = CH2 + M 1.0E13 0.000 0 0.0 0.0 0.0 + N2/0/ H2O/0/ AR/0/ H/0/ + + +// ***************************************************************************** +// PLOG Reactions: CO/CO2 subset * +// ***************************************************************************** + +// (0.001-2000 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 +// 10 atm +//CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 +// 100 atm +//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// However, if it did exist, it would look something like this in PLOG form: +// // High-P limit rate is Garborg's 100 atm rate +// CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// PLOG / 1 2.4E12 -0.925 1567 / +// PLOG / 10 2.5E13 -0.927 1579 / +// PLOG / 100 7.0E14 -1.064 1744 / + +// ***************************************************************************** +// PLOG Reactions: C2 subset * +// ***************************************************************************** + + + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH3+CH2O 3.3E11 0.000 9079 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 + PLOG / 1 1.8E06 1.680 2061 / + PLOG / 10 2.4E09 0.560 6007 / + PLOG / 100 2.8E13 -0.500 11455 / + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH3CHO+H 1.4E33 -6.114 24907 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 + PLOG / 1 2.4E-2 3.910 1723 / + PLOG / 10 8.2E08 1.010 10507 / + PLOG / 100 6.8E09 0.810 13867 / + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH2CHOH+H 1.7E13 0.000 11527 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 + PLOG / 1 3.2E05 2.190 5256 / + PLOG / 10 1.9E08 1.430 7829 / + PLOG / 100 8.5E10 0.750 11491 / + +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 + PLOG / 1 6.0E37 -8.140 8043 / + PLOG / 10 6.0E37 -7.770 10736 / + PLOG / 100 6.0E37 -7.440 14269 / +DUPLICATE + +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 + PLOG / 1 7.3E23 -6.910 2855 / + PLOG / 10 3.0E26 -4.870 2297 / + PLOG / 100 2.8E19 -2.410 1011 / +DUPLICATE +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 + PLOG / 1 1.3E09 0.730 2579 / + PLOG / 10 4.3E08 0.920 3736 / + PLOG / 100 8.3E05 1.770 4697 / + + +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 + PLOG / 1 2.4E06 2.000 12713 / + PLOG / 10 3.2E06 1.970 12810 / + PLOG / 100 7.3E06 1.890 13603 / + +// High-P limit rate is Garborg's >>100 atm rate +// 1000 atm rate is Glarborg's ">>100 atm" rate +C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 + PLOG / 1 1.9E44 -11.380 6299 / + PLOG / 10 1.5E24 -4.060 3261 / + PLOG / 100 6.2E20 -2.800 2831 / + PLOG / 1000 1.1E08 1.340 332 / +DUPLICATE + +// High-P limit rate is Garborg's >>100 atm rate +// 1000 atm rate is Glarborg's ">>100 atm" rate +C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 + PLOG / 1 3.5E31 -6.200 6635 / + PLOG / 10 4.5E31 -5.920 8761 / + PLOG / 100 1.6E29 -4.910 9734 / + PLOG / 1000 6.0E07 1.620 240 / +DUPLICATE + +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 + PLOG / 1 7.5E06 1.550 2106 / + PLOG / 10 5.1E06 1.650 3400 / + PLOG / 100 1.5E04 2.450 4477 / + + // High-P limit rate is Garborg's 100 atm rate +CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 + PLOG / 1 1.1E31 -6.153 51383 / + PLOG / 10 1.5E32 -6.168 52239 / + PLOG / 100 5.5E29 -5.057 52377 / + + // High-P limit rate is Garborg's high-PL rate +CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 + PLOG / 0.01 2.4E25 -4.800 43424 / + PLOG / 0.1 2.4E30 -5.860 46114 / + PLOG / 1 1.3E34 -6.570 49454 / + PLOG / 10 3.5E36 -6.920 52979 / + PLOG / 100 1.2E36 -6.480 55171 / + +// High-P limit rate is Garborg's high-PL rate +CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 + PLOG / 0.01 1.2E30 -6.070 41332 / + PLOG / 0.1 6.4E32 -6.570 44282 / + PLOG / 1 6.5E34 -6.870 47191 / + PLOG / 10 2.2E35 -6.760 49548 / + PLOG / 100 2.2E33 -5.970 50448 / + + // High-P limit rate is Garborg's 100 atm rate +CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 + PLOG / 1 5.7E17 -1.757 11067 / + PLOG / 10 1.1E14 -0.610 11422 / + PLOG / 100 1.5E-10 6.690 4868 / + +// High-P limit rate is Garborg's high-PL rate +CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 + PLOG / 0.01 6.9E14 -1.970 14584 / + PLOG / 0.1 2.0E16 -2.090 15197 / + PLOG / 1 6.5E18 -2.520 16436 / + PLOG / 10 8.2E19 -2.550 17263 / + PLOG / 100 1.3E20 -2.320 18012 / + +// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) +// High-P limit rate is Garborg's high-PL rate +CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + PLOG / 1 2.0E35 -6.700 47450 / + PLOG / 10 1.1E28 -4.150 46190 / + PLOG / 50 2.8E26 -3.500 46340 / + +// High-P limit rate is Garborg's 100 atm rate +CH3CHO + OH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 + PLOG / 1 3.5E12 -0.947 979 / + PLOG / 10 3.5E13 -0.947 980 / + PLOG / 100 5.8E14 -1.012 1068 / + +// est = CH3OOH = CH3O + OH,high P limit) +// High-P limit rate is Garborg's high-PL rate +CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + PLOG / 1 2.0E35 -6.700 47450 / + PLOG / 10 1.1E28 -4.150 46190 / + PLOG / 50 2.8E26 -3.500 46340 / diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt b/output/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt index 3e538e4ee0..ec74ffcbb2 100644 --- a/output/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt @@ -1,477 +1,777 @@ +// CFG + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol -Reactions: -H + O2 <=> O + OH 3.600e+09 -0.410 16600.00 0 0 0 -H + H + H2 <=> H2 + H2 1.000e+05 -0.600 0.00 0 0 0 -H + H + H2O <=> H2 + H2O 1.000e+07 -1.000 0.00 0 0 0 -O + H2 <=> OH + H 3.800e+06 0.000 7948.00 0 0 0 - DUPLICATE -O + H2 <=> OH + H 8.800e+08 0.000 19175.00 0 0 0 - DUPLICATE -OH + OH <=> O + H2O 4.300e-03 2.700 -1822.00 0 0 0 -OH + H2 <=> H + H2O 2.100e+02 1.520 3449.00 0 0 0 -H2 + O2 <=> HO2 + H 7.400e-01 2.433 53502.00 0 0 0 -HO2 + H <=> OH + OH 8.400e+07 0.000 400.00 0 0 0 -HO2 + H <=> H2O + O 1.400e+06 0.000 0.00 0 0 0 -HO2 + O <=> OH + O2 1.600e+07 0.000 -445.00 0 0 0 -HO2 + OH <=> H2O + O2 2.890e+07 0.000 -497.00 *1.58 0 0 -HO2 + HO2 <=> H2O2 + O2 1.900e+05 0.000 -1408.00 0 0 0 - DUPLICATE -HO2 + HO2 <=> H2O2 + O2 1.000e+08 0.000 11034.00 0 0 0 - DUPLICATE -H2O2 + H <=> H2O + OH 1.000e+07 0.000 3580.00 0 0 0 -H2O2 + H <=> HO2 + H2 1.700e+06 0.000 3760.00 0 0 0 -H2O2 + O <=> HO2 + OH 9.600e+00 2.000 3970.00 0 0 0 -H2O2 + OH <=> H2O + HO2 1.900e+06 0.000 427.00 0 0 0 - DUPLICATE -H2O2 + OH <=> H2O + HO2 1.600e+12 0.000 29410.00 0 0 0 - DUPLICATE -CO + O2 <=> CO2 + O 4.700e+06 0.000 60500.00 0 0 0 -CO + HO2 <=> CO2 + OH 1.600e-01 2.180 17943.00 0 0 0 -HOCO + OH <=> CO2 + H2O 4.600e+06 0.000 -89.00 0 0 0 - DUPLICATE -HOCO + OH <=> CO2 + H2O 9.500e+00 2.000 -89.00 0 0 0 - DUPLICATE -HOCO + OH <=> CO + H2O2 1.000e+07 0.000 0.00 0 0 0 -HOCO + O2 <=> CO2 + HO2 9.900e+05 0.000 0.00 0 0 0 -CH2O + H <=> HCO + H2 4.100e+02 1.470 2444.00 0 0 0 -CH2O + O <=> HCO + OH 4.200e+05 0.570 2760.00 0 0 0 -CH2O + O2 <=> HCO + HO2 2.400e-01 2.500 36461.00 0 0 0 -CH2O + OH <=> HCO + H2O 7.800e+01 1.630 -1055.00 0 0 0 -CH2O + HO2 <=> HCO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH2O + CH3 <=> HCO + CH4 3.200e-05 3.360 4310.00 0 0 0 -HCO + H <=> CO + H2 1.100e+08 0.000 0.00 0 0 0 -HCO + O <=> CO + OH 3.000e+07 0.000 0.00 0 0 0 -HCO + O <=> CO2 + H 3.000e+07 0.000 0.00 0 0 0 -HCO + OH <=> CO + H2O 1.100e+08 0.000 0.00 0 0 0 -HCO + O2 <=> CO + HO2 3.400e+06 0.000 0.00 0 0 0 -HCO + HO2 <=> CO2 + OH + H 3.000e+07 0.000 0.00 0 0 0 -HCO + HCO <=> CO + CH2O 2.700e+07 0.000 0.00 0 0 0 -CH4 + H <=> CH3 + H2 4.100e-03 3.156 8755.00 0 0 0 -CH4 + O <=> CH3 + OH 4.400e-01 2.500 6577.00 0 0 0 -CH4 + OH <=> CH3 + H2O 1.000e+00 2.182 2506.00 0 0 0 -CH4 + HO2 <=> CH3 + H2O2 4.700e-02 2.500 21000.00 0 0 0 -CH4 + CH2 <=> CH3 + CH3 4.300e+06 0.000 10030.00 0 0 0 -CH4 + CH2(S) <=> CH3 + CH3 4.300e+07 0.000 0.00 0 0 0 -CH3 + H <=> CH2 + H2 9.000e+07 0.000 15100.00 0 0 0 -CH2(S) + H2 <=> CH3 + H 7.200e+07 0.000 0.00 0 0 0 -CH3 + O <=> CH2O + H 6.900e+07 0.000 0.00 0 0 0 -CH3 + O <=> H2 + CO + H 1.500e+07 0.000 0.00 0 0 0 -CH3 + OH <=> CH2 + H2O 1.100e-03 3.000 2780.00 0 0 0 -CH2(S) + H2O <=> CH3 + OH 3.000e+09 -0.600 0.00 0 0 0 -CH3 + HO2 <=> CH4 + O2 1.200e-01 2.228 -3020.00 0 0 0 -CH3 + HO2 <=> CH3O + OH 1.000e+06 0.269 -687.50 0 0 0 -CH3 + O2 <=> CH3O + O 7.500e+06 0.000 28297.00 0 0 0 -CH3 + O2 <=> CH2O + OH 1.900e+05 0.000 9842.00 0 0 0 -CH3 + HCO <=> CH4 + CO 2.800e+07 0.000 0.00 0 0 0 -CH3 + CH3 <=> C2H5 + H 5.400e+07 0.000 16055.00 0 0 0 -CH2 + O <=> CO + H + H 5.000e+07 0.000 0.00 0 0 0 -CH2 + O <=> CO + H2 3.000e+07 0.000 0.00 0 0 0 -CH2 + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2 + O2 <=> CO + H2O 2.200e+16 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO2 + H + H 3.300e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CH2O + O 3.300e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO2 + H2 2.600e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO + OH + H 1.600e+15 -3.300 2867.00 0 0 0 -CH2 + CO2 <=> CO + CH2O 1.000e+05 0.000 1000.00 0 0 0 -CH2(S) + H <=> CH2 + H 2.000e+08 0.000 0.00 0 0 0 -CH2(S) + O <=> CO + H + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> CO + OH + H 7.000e+07 0.000 0.00 0 0 0 -CH2(S) + H2O <=> CH2 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2O + CO 1.100e+07 0.000 0.00 0 0 0 -CH3OH + H <=> CH2OH + H2 2.900e+03 1.240 4491.00 0 0 0 -CH3OH + H <=> CH3O + H2 5.100e+02 1.240 4491.00 0 0 0 -CH3OH + O <=> CH2OH + OH 2.100e+07 0.000 5305.00 0 0 0 -CH3OH + O <=> CH3O + OH 3.700e+06 0.000 5305.00 0 0 0 -CH3OH + OH <=> CH2OH + H2O 1.500e+02 1.443 113.00 0 0 0 -CH3OH + OH <=> CH3O + H2O 2.700e+01 1.443 113.00 0 0 0 -CH3OH + HO2 <=> CH2OH + H2O2 2.000e+07 0.000 15000.00 0 0 0 -CH3OH + O2 <=> CH2OH + HO2 6.000e+07 0.000 46600.00 0 0 0 -CH3OH + O2 <=> CH3O + HO2 6.000e+07 0.000 54800.00 0 0 0 -CH2OH + H <=> CH2O + H2 1.400e+07 0.000 0.00 0 0 0 -CH2OH + H <=> CH3 + OH 6.000e+06 0.000 0.00 0 0 0 -CH2OH + O <=> CH2O + OH 6.600e+07 0.000 -693.00 0 0 0 -CH2OH + OH <=> CH2O + H2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + HO2 <=> CH2O + H2O2 1.200e+07 0.000 0.00 0 0 0 -CH2OH + O2 <=> CH2O + HO2 7.200e+07 0.000 3736.00 0 0 0 - DUPLICATE -CH2OH + O2 <=> CH2O + HO2 2.900e+10 -1.500 0.00 0 0 0 - DUPLICATE -CH2OH + HCO <=> CH3OH + CO 1.000e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH2O + CH2O 1.500e+07 0.000 0.00 0 0 0 -CH2OH + CH2O <=> CH3OH + HCO 5.500e-03 2.810 5862.00 0 0 0 -CH2OH + CH2OH <=> CH3OH + CH2O 4.800e+06 0.000 0.00 0 0 0 -CH2OH + CH3O <=> CH3OH + CH2O 2.400e+06 0.000 0.00 0 0 0 -CH2OH + CH4 <=> CH3OH + CH3 2.200e-05 3.100 16227.00 0 0 0 -CH3O + H <=> CH2O + H2 5.300e+07 0.000 745.00 0 0 0 -CH3O + H <=> CH3 + OH 4.600e+06 0.000 745.00 0 0 0 -CH3O + O <=> CH2O + OH 3.800e+06 0.000 0.00 0 0 0 -CH3O + OH <=> CH2O + H2O 1.800e+07 0.000 0.00 0 0 0 -CH3O + HO2 <=> CH2O + H2O2 3.000e+05 0.000 0.00 0 0 0 -CH3O + O2 <=> CH2O + HO2 2.200e+04 0.000 1749.00 0 0 0 -CH3O + CO <=> CH3 + CO2 9.500e+19 -4.930 9080.00 0 0 0 -CH3O + CH3 <=> CH2O + CH4 2.400e+07 0.000 0.00 0 0 0 -CH3O + CH4 <=> CH3OH + CH3 1.300e+08 0.000 15073.00 0 0 0 -CH3O + CH2O <=> CH3OH + HCO 1.000e+05 0.000 2981.00 0 0 0 -CH3O + CH3O <=> CH3OH + CH2O 6.000e+07 0.000 0.00 0 0 0 -CH3OOH + H <=> CH2O + OH + H2 5.400e+04 0.000 1860.00 0 0 0 -CH3OOH + H <=> CH3OO + H2 5.400e+04 0.000 1860.00 0 0 0 -CH3OOH + H <=> CH3O + H2O 1.200e+04 0.000 1860.00 0 0 0 -CH3OOH + O <=> CH2O + OH + OH 1.600e+07 0.000 4750.00 0 0 0 -CH3OOH + O <=> CH3OO + OH 8.700e+06 0.000 4750.00 0 0 0 -CH3OOH + OH <=> CH3OO + H2O 1.100e+06 0.000 -437.00 0 0 0 -CH3OOH + OH <=> CH2O + OH + H2O 7.200e+05 0.000 -258.00 0 0 0 -CH3OOH + HO2 <=> CH3OO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH3OO + H <=> CH3O + OH 1.000e+08 0.000 0.00 0 0 0 -CH3OO + O <=> CH3O + O2 1.600e+07 0.000 -445.00 0 0 0 -CH3OO + OH <=> CH3OH + O2 2.000e+09 -0.600 0.00 0 0 0 -CH3OO + OH <=> CH3O + HO2 4.000e+05 0.600 0.00 0 0 0 -CH3OO + HO2 <=> CH3OOH + O2 2.500e+05 0.000 -1490.00 0 0 0 -CH3OO + CH3 <=> CH3O + CH3O 5.100e+06 0.000 -1411.00 0 0 0 -CH3OO + CH4 <=> CH3OOH + CH3 4.700e-02 2.500 21000.00 0 0 0 -CH3OO + HCO <=> CH3O + H + CO2 3.000e+07 0.000 0.00 0 0 0 -CH3OO + CO <=> CH3O + CO2 1.600e-01 2.180 17940.00 0 0 0 -CH3OO + CH2O <=> CH3OOH + HCO 4.100e-02 2.500 10206.00 0 0 0 -CH3OO + CH3O <=> CH2O + CH3OOH 3.000e+05 0.000 0.00 0 0 0 -CH3OO + CH3OH <=> CH3OOH + CH2OH 4.000e+07 0.000 19400.00 0 0 0 -CH3OO + CH3OO <=> CH3O + CH3O + O2 1.100e+12 -2.400 1800.00 0 0 0 - DUPLICATE -CH3OO + CH3OO <=> CH3O + CH3O + O2 7.000e+04 0.000 800.00 0 0 0 - DUPLICATE -CH3OO + CH3OO <=> CH3OH + CH2O + O2 2.000e+05 -0.550 -1600.00 0 0 0 -CH3OO + C2H5 <=> CH3O + CH3CH2O 5.100e+06 0.000 -1410.00 0 0 0 -CH3OO + C2H6 <=> CH3OOH + C2H5 1.900e-05 3.640 17100.00 0 0 0 -C2H6 + H <=> C2H5 + H2 9.800e+07 0.000 9220.00 0 0 0 -C2H6 + O <=> C2H5 + OH 1.100e-13 6.500 274.00 0 0 0 -C2H6 + OH <=> C2H5 + H2O 9.200e+00 2.000 990.00 0 0 0 -C2H6 + HO2 <=> C2H5 + H2O2 1.100e-01 2.500 16850.00 0 0 0 -C2H6 + O2 <=> C2H5 + HO2 7.300e-01 2.500 49160.00 0 0 0 -C2H6 + CH3 <=> C2H5 + CH4 5.600e+04 0.000 9418.00 0 0 0 - DUPLICATE -C2H6 + CH3 <=> C2H5 + CH4 8.400e+08 0.000 22250.00 0 0 0 - DUPLICATE -C2H6 + CH2(S) <=> C2H5 + CH3 1.200e+08 0.000 0.00 0 0 0 -C2H5 + O <=> CH3 + CH2O 4.200e+07 0.000 0.00 0 0 0 -C2H5 + O <=> CH3CHO + H 5.300e+07 0.000 0.00 0 0 0 -C2H5 + O <=> C2H4 + OH 3.100e+07 0.000 0.00 0 0 0 -C2H5 + OH <=> C2H4 + H2O 2.400e+07 0.000 0.00 0 0 0 -C2H5 + HO2 <=> CH3CH2O + OH 3.100e+07 0.000 0.00 0 0 0 -C2H5 + O2 <=> C2H4 + HO2 1.400e+01 1.090 -1975.00 0 0 0 -C2H5 + CH2O <=> C2H6 + HCO 5.500e-03 2.810 5860.00 0 0 0 -C2H5 + HCO <=> C2H6 + CO 4.300e+07 0.000 0.00 0 0 0 -C2H5 + CH3 <=> C2H4 + CH4 9.000e+05 0.000 0.00 0 0 0 -C2H5 + C2H5 <=> C2H6 + C2H4 1.500e+06 0.000 0.00 0 0 0 -C2H4 + H <=> C2H3 + H2 2.400e-04 3.620 11266.00 0 0 0 -CH3 + CH2 <=> C2H4 + H 4.200e+07 0.000 0.00 0 0 0 -CH3 + CH2(S) <=> C2H4 + H 2.000e+07 0.000 0.00 0 0 0 -C2H4 + O <=> CH3 + HCO 3.900e+06 0.000 1494.00 0 0 0 - DUPLICATE -C2H4 + O <=> CH3 + HCO 6.200e+07 0.000 6855.00 0 0 0 - DUPLICATE -C2H4 + O <=> CH2CHO + H 1.700e+06 0.000 1494.00 0 0 0 - DUPLICATE -C2H4 + O <=> CH2CHO + H 2.800e+07 0.000 6855.00 0 0 0 - DUPLICATE -C2H4 + OH <=> C2H3 + H2O 5.400e+01 1.800 4166.00 0 0 0 -C2H4 + HO2 <=> cC2H4O + OH 2.200e+06 0.000 17200.00 0 0 0 -C2H4 + O2 <=> C2H3 + HO2 7.100e+07 0.000 60010.00 0 0 0 -C2H4 + CH3 <=> C2H3 + CH4 6.000e+01 1.560 16630.00 0 0 0 -C2H3 + H <=> C2H2 + H2 4.500e+07 0.000 0.00 0 0 0 -C2H3 + O <=> CH2CO + H 3.000e+07 0.000 0.00 0 0 0 -C2H3 + OH <=> C2H2 + H2O 2.000e+07 0.000 0.00 0 0 0 -C2H3 + HO2 <=> CH2CHO + OH 3.000e+07 0.000 0.00 0 0 0 -C2H3 + O2 <=> CH2CHOO 3.000e+30 -8.000 5680.00 0 0 0 -C2H3 + O2 <=> CH2O + HCO 6.300e+06 0.000 3130.00 0 0 0 -C2H3 + O2 <=> CH2CHO + O 4.800e+06 0.000 4800.00 0 0 0 -C2H3 + O2 <=> C2H2 + HO2 7.600e+05 0.000 7930.00 0 0 0 -C2H3 + O2 <=> CH3O + CO 2.800e+05 0.000 3130.00 0 0 0 -C2H3 + O2 <=> CH3 + CO2 1.300e+04 0.000 3130.00 0 0 0 -C2H3 + CH2O <=> C2H4 + HCO 5.400e-03 2.810 5860.00 0 0 0 -C2H3 + HCO <=> C2H4 + CO 9.000e+07 0.000 0.00 0 0 0 -C2H3 + CH3 <=> C2H2 + CH4 2.100e+07 0.000 0.00 0 0 0 -C2H3 + C2H3 <=> C2H4 + C2H2 1.500e+07 0.000 0.00 0 0 0 -C2H3 + C2H <=> C2H2 + C2H2 3.000e+07 0.000 0.00 0 0 0 -CH2 + CH2 <=> C2H2 + H + H 3.200e+07 0.000 0.00 0 0 0 -C2H2 + O <=> HCCO + H 1.400e+01 2.000 1900.00 0 0 0 -C2H2 + O <=> CH2 + CO 6.100e+00 2.000 1900.00 0 0 0 -C2H2 + O <=> C2H + OH 3.200e+09 -0.600 15000.00 0 0 0 -C2H2 + HO2 <=> CH2O + HCO 3.000e+06 0.000 10000.00 0 0 0 -C2H2 + HO2 <=> CH2CHO + O 3.000e+06 0.000 10000.00 0 0 0 -C2H2 + O2 <=> HCO + HCO 7.000e+01 1.800 30600.00 0 0 0 -C2H2 + CH2(S) <=> C2H2 + CH2 4.000e+07 0.000 0.00 0 0 0 -H2CC <=> C2H2 1.000e+07 0.000 0.00 0 0 0 -H2CC + H <=> C2H2 + H 1.000e+08 0.000 0.00 0 0 0 -H2CC + OH <=> CH2CO + H 2.000e+07 0.000 0.00 0 0 0 -H2CC + O2 <=> CH2 + CO2 1.000e+07 0.000 0.00 0 0 0 -C2 + H2 <=> C2H + H 4.000e-01 2.400 1000.00 0 0 0 -C2H + OH <=> HCCO + H 2.000e+07 0.000 0.00 0 0 0 -C2H + OH <=> C2 + H2O 4.000e+01 2.000 8000.00 0 0 0 -C2H + H2 <=> C2H2 + H 4.100e-01 2.390 864.00 0 0 0 -C2H + O2 <=> CO + CO + H 4.700e+07 -0.160 0.00 0 0 0 -C2H + CH4 <=> CH3 + C2H2 7.200e+06 0.000 976.00 0 0 0 -C2 + OH <=> C2O + H 5.000e+07 0.000 0.00 0 0 0 -C2 + O2 <=> CO + CO 9.000e+06 0.000 980.00 0 0 0 -CH3CH2OH + H <=> CH3CHOH + H2 2.600e+01 1.650 2827.00 0 0 0 -CH3CH2OH + H <=> CH2CH2OH + H2 1.200e+01 1.800 5098.00 0 0 0 -CH3CH2OH + H <=> CH3CH2O + H2 1.500e+01 1.650 3038.00 0 0 0 -CH3CH2OH + O <=> CH3CHOH + OH 1.900e+01 1.850 1824.00 0 0 0 -CH3CH2OH + O <=> CH2CH2OH + OH 9.400e+01 1.700 5459.00 0 0 0 -CH3CH2OH + O <=> CH3CH2O + OH 1.600e+01 2.000 4448.00 0 0 0 -CH3CH2OH + OH <=> CH3CHOH + H2O 4.600e+05 0.150 0.00 0 0 0 -CH3CH2OH + OH <=> CH2CH2OH + H2O 1.700e+05 0.270 600.00 0 0 0 -CH3CH2OH + OH <=> CH3CH2O + H2O 7.500e+05 0.300 1634.00 0 0 0 -CH3CH2OH + HO2 <=> CH3CHOH + H2O2 8.200e-03 2.550 10750.00 0 0 0 -CH3CH2OH + HO2 <=> CH2CH2OH + H2O2 1.200e-02 2.550 15750.00 0 0 0 -CH3CH2OH + HO2 <=> CH3CH2O + H2O2 2.500e+06 0.000 24000.00 0 0 0 -CH3CH2OH + CH3 <=> CH3CHOH + CH4 7.300e-04 2.990 7948.00 0 0 0 -CH3CH2OH + CH3 <=> CH2CH2OH + CH4 2.200e-04 3.180 9622.00 0 0 0 -CH3CH2OH + CH3 <=> CH3CH2O + CH4 1.500e-04 2.990 7649.00 0 0 0 -CH3CHOH + O <=> CH3CHO + OH 1.000e+08 0.000 0.00 0 0 0 -CH3CHOH + H <=> CH2OH + CH3 3.000e+07 0.000 0.00 0 0 0 -CH3CHOH + H <=> C2H4 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH3CHOH + OH <=> CH3CHO + H2O 5.000e+06 0.000 0.00 0 0 0 -CH3CHOH + HO2 <=> CH3CHO + OH + OH 4.000e+07 0.000 0.00 0 0 0 -CH3CHOH + O2 <=> CH3CHO + HO2 8.400e+09 -1.200 0.00 0 0 0 - DUPLICATE -CH3CHOH + O2 <=> CH3CHO + HO2 4.800e+08 0.000 5017.00 0 0 0 - DUPLICATE -CH2CH2OH <=> CH2CHOH + H 2.200e+05 2.840 32920.00 0 0 0 -CH3CH2O <=> CH2CH2OH 2.800e-29 11.900 4450.00 0 0 0 -CH2CH2OH + H <=> CH3 + CH2OH 1.000e+08 0.000 0.00 0 0 0 -CH2CH2OH + O <=> CH2O + CH2OH 4.000e+07 0.000 0.00 0 0 0 -CH2CH2OH + OH <=> CH2CHOH + H2O 2.400e+07 0.000 0.00 0 0 0 -CH2CH2OH + HO2 <=> CH3CH2OH + O2 1.000e+06 0.000 0.00 0 0 0 -CH2CH2OH + HO2 <=> CH2OH + CH2O + OH 3.000e+07 0.000 0.00 0 0 0 -CH2CH2OH + O2 <=> CH2CHOH + HO2 1.400e+01 1.090 -1975.00 0 0 0 -CH3CH2O <=> CH3CHO + H 1.300e+13 0.000 20060.00 0 0 0 -CH3CH2O + H <=> CH3CHO + H2 3.000e+07 0.000 0.00 0 0 0 -CH3CH2O + OH <=> CH3CHO + H2O 3.000e+07 0.000 0.00 0 0 0 -CH3CH2O + O2 <=> CH3CHO + HO2 1.500e+04 0.000 645.00 0 0 0 -CH3CH2O + CO <=> C2H5 + CO2 9.500e+19 -4.930 9080.00 0 0 0 -CH3CHO + H <=> CH3CO + H2 4.700e+07 -0.350 3000.00 0 0 0 -CH3CHO + H <=> CH2CHO + H2 1.900e+06 0.400 5359.00 0 0 0 -CH3CHO + O <=> CH3CO + OH 1.800e+12 -1.900 2975.00 0 0 0 -CH3CHO + O <=> CH2CHO + OH 3.700e+07 -0.200 3556.00 0 0 0 -CH3CHO + OH <=> CH3CO + H2O 2.400e+05 0.300 -1000.00 0 0 0 -CH3CHO + OH <=> CH2CHO + H2O 3.000e+07 -0.600 800.00 0 0 0 -CH3CHO + HO2 <=> CH3CO + H2O2 2.400e+13 -2.200 14030.00 0 0 0 -CH3CHO + HO2 <=> CH2CHO + H2O2 2.300e+05 0.400 14864.00 0 0 0 -CH3CHO + O2 <=> CH3CO + HO2 1.200e-01 2.500 37554.00 0 0 0 -CH3CHO + CH3 <=> CH3CO + CH4 3.900e-13 5.800 2200.00 0 0 0 -CH3CHO + CH3 <=> CH2CHO + CH4 2.500e-05 3.150 5727.00 0 0 0 -cC2H4O <=> CH2CHO + H 1.800e+13 0.200 71780.00 0 0 0 -cC2H4O <=> CH3 + HCO 5.600e+13 0.400 61880.00 0 0 0 -cC2H4O <=> CH3CO + H 2.400e+13 0.250 65310.00 0 0 0 -cC2H4O <=> CH2CO + H2 3.600e+12 -0.200 63030.00 0 0 0 -cC2H4O <=> CH3CHO 3.200e+12 -0.750 46424.00 0 0 0 -cC2H4O <=> C2H2 + H2O 7.600e+12 0.060 69530.00 0 0 0 -cC2H4O + H <=> cC2H3O + H2 2.000e+07 0.000 8310.00 0 0 0 -cC2H4O + H <=> C2H3 + H2O 5.000e+03 0.000 5000.00 0 0 0 -cC2H4O + H <=> C2H4 + OH 9.500e+04 0.000 5000.00 0 0 0 -cC2H4O + O <=> cC2H3O + OH 1.900e+06 0.000 5250.00 0 0 0 -cC2H4O + OH <=> cC2H3O + H2O 1.800e+07 0.000 3610.00 0 0 0 -cC2H4O + HO2 <=> cC2H3O + H2O2 4.000e+06 0.000 17000.00 0 0 0 -cC2H4O + O2 <=> cC2H3O + HO2 4.000e+07 0.000 61500.00 0 0 0 -cC2H4O + CH3 <=> cC2H3O + CH4 1.100e+06 0.000 11830.00 0 0 0 -CH2CHOH + H <=> CHCHOH + H2 2.400e-04 3.630 11266.00 0 0 0 -CH2CHOH + H <=> CH2CHO + H2 1.500e+01 1.700 3000.00 0 0 0 -CH2CHOH + O <=> CH2OH + HCO 3.900e+06 0.000 1494.00 0 0 0 - DUPLICATE -CH2CHOH + O <=> CH2OH + HCO 6.200e+07 0.000 6855.00 0 0 0 - DUPLICATE -CH2CHOH + O <=> CH2CHO + OH 1.600e+01 2.000 4400.00 0 0 0 -CH2CHOH + OH <=> CHCHOH + H2O 1.300e-07 4.200 -860.00 0 0 0 -CH2CHOH + OH <=> CH2CHO + H2O 7.500e+05 0.300 1600.00 0 0 0 -CH2CHOH + O2 <=> CH2O + HCO + OH 3.500e+01 1.800 39000.00 0 0 0 -CHCHOH + H <=> CH2CHO + H 5.000e+07 0.000 0.00 0 0 0 -CHCHOH + O <=> OCHCHO + H 5.000e+07 0.000 0.00 0 0 0 -CHCHOH + O2 <=> HCCOH + HO2 1.400e-04 3.400 3700.00 0 0 0 -cC2H3O <=> CH2CHO 8.700e+31 -6.900 14994.00 0 0 0 -cC2H3O <=> CH2CO + H 5.000e+13 0.000 14863.00 0 0 0 -cC2H3O <=> CH3 + CO 7.100e+12 0.000 14280.00 0 0 0 -CH2CHO + H <=> CH3 + HCO 1.000e+08 0.000 0.00 0 0 0 -CH2CHO + H <=> CH3CO + H 3.000e+07 0.000 0.00 0 0 0 -CH2CHO + H <=> CH2CO + H2 2.000e+07 0.000 0.00 0 0 0 -CH2CHO + O <=> CH2CO + OH 5.000e+07 0.000 0.00 0 0 0 -CH2CHO + OH <=> CH2CO + H2O 2.000e+07 0.000 0.00 0 0 0 -CH2CHO + OH <=> CH2OH + HCO 1.000e+07 0.000 0.00 0 0 0 -CH2CHO + CH3 <=> C2H5 + CO + H 4.900e+08 -0.500 0.00 0 0 0 -CH2CHO + HO2 <=> CH2O + HCO + OH 7.000e+06 -0.500 0.00 0 0 0 -CH2CHO + HO2 <=> CH3CHO + O2 3.000e+06 -0.500 0.00 0 0 0 -CH2CHO + CH2 <=> C2H4 + HCO 5.000e+07 0.000 0.00 0 0 0 -CH2CO + H <=> CH3CO 2.300e+02 1.610 2627.00 0 0 0 -CH3CO + H <=> CH3 + HCO 2.100e+07 0.000 0.00 0 0 0 -CH3CO + H <=> CH2CO + H2 1.200e+07 0.000 0.00 0 0 0 -CH3CO + O <=> CH3 + CO2 1.600e+08 0.000 0.00 0 0 0 -CH3CO + O <=> CH2CO + OH 5.300e+07 0.000 0.00 0 0 0 -CH3CO + OH <=> CH2CO + H2O 1.200e+07 0.000 0.00 0 0 0 -CH3CO + CH3OO <=> CH3 + CO2 + CH3O 2.400e+07 0.000 0.00 0 0 0 -CH3CO + CH3 <=> C2H6 + CO 3.300e+07 0.000 0.00 0 0 0 -CH3CO + CH3 <=> CH2CO + CH4 5.300e+07 0.000 0.00 0 0 0 -CH3CO + O2 <=> CH2O + CO + OH 1.900e+06 0.000 0.00 0 0 0 -CH2CO + H <=> CH3 + CO 3.300e+04 0.851 2840.00 0 0 0 -CH2CO + H <=> HCCO + H2 3.000e+01 2.000 10000.00 0 0 0 -CH2CO + O <=> CO2 + CH2 1.800e+06 0.000 1350.00 0 0 0 -CH2CO + O <=> HCCO + OH 2.000e+01 2.000 10000.00 0 0 0 -CH2CO + OH <=> CH2OH + CO 1.000e+06 0.000 -1013.00 0 0 0 -CH2CO + OH <=> CH3 + CO2 6.700e+05 0.000 -1013.00 0 0 0 -CH2CO + OH <=> HCCO + H2O 1.000e+01 2.000 3000.00 0 0 0 -CH2CO + CH2(S) <=> C2H4 + CO 1.600e+08 0.000 0.00 0 0 0 -HCCOH + H <=> HCCO + H2 3.000e+01 2.000 1000.00 0 0 0 -HCCOH + O <=> HCCO + OH 2.000e+01 2.000 1900.00 0 0 0 -HCCOH + OH <=> HCCO + H2O 1.000e+01 2.000 1000.00 0 0 0 -HCCO + H <=> CH2(S) + CO 1.500e+08 0.000 0.00 0 0 0 -HCCO + O <=> CO + CO + H 1.000e+08 0.000 0.00 0 0 0 -HCCO + OH <=> HCO + HCO 1.000e+07 0.000 0.00 0 0 0 -HCCO + OH <=> C2O + H2O 6.000e+07 0.000 0.00 0 0 0 -HCCO + O2 <=> CO2 + CO + H 4.900e+06 -0.142 1150.00 0 0 0 -HCCO + O2 <=> CO + CO + OH 1.600e+05 -0.020 1020.00 0 0 0 -HCCO + O2 <=> HCO + CO + O 2.200e-04 2.690 3540.00 0 0 0 -HCCO + CH2 <=> C2H3 + CO 3.000e+07 0.000 0.00 0 0 0 -HCCO + HCCO <=> C2H2 + CO + CO 1.000e+07 0.000 0.00 0 0 0 -C2O + O <=> CO + CO 5.200e+07 0.000 0.00 0 0 0 -C2O + OH <=> CO + CO + H 2.000e+07 0.000 0.00 0 0 0 -C2O + O2 <=> CO + CO + O 1.000e+07 0.000 2600.00 0 0 0 -C2O + O2 <=> CO + CO2 1.000e+07 0.000 2600.00 0 0 0 -CH3CH2OOH + H <=> CH3CHO + OH + H2 6.500e+04 0.000 1860.00 0 0 0 -CH3CH2OOH + H <=> CH3CH2OO + H2 4.300e+04 0.000 1860.00 0 0 0 -CH3CH2OOH + H <=> CH3CH2O + H2O 1.200e+04 0.000 1860.00 0 0 0 -CH3CH2OOH + O <=> CH3CHO + OH + OH 1.600e+07 0.000 4750.00 0 0 0 -CH3CH2OOH + O <=> CH3CH2OO + OH 8.700e+06 0.000 4750.00 0 0 0 -CH3CH2OOH + OH <=> CH3CHO + OH + H2O 7.200e+05 0.000 -258.00 0 0 0 -CH3CH2OOH + OH <=> CH3CH2OO + H2O 1.100e+06 0.000 -437.00 0 0 0 -CH3CH2OOH + HO2 <=> CH3CH2OO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH3CH2OO + H <=> CH3CH2O + OH 9.600e+07 0.000 0.00 0 0 0 -CH3CH2OO + O <=> CH3CH2O + O2 1.600e+07 0.000 -145.00 0 0 0 -CH3CH2OO + OH <=> CH3CH2OH + O2 2.000e+09 -0.600 0.00 0 0 0 -CH3CH2OO + OH <=> CH3CH2O + HO2 4.000e+05 0.600 0.00 0 0 0 -CH3CH2OO + HO2 <=> CH3CH2OOH + O2 4.500e+05 0.000 -1391.00 0 0 0 -CH3CH2OO + CO <=> CH3CH2O + CO2 1.600e-01 2.180 17940.00 0 0 0 -CH3CH2OO + CH3 <=> CH3CH2O + CH3O 5.100e+06 0.000 -1411.00 0 0 0 -CH3CH2OO + CH4 <=> CH3CH2OOH + CH3 4.700e-02 2.500 21000.00 0 0 0 -CH3CH2OO + CH3OH <=> CH3CH2OOH + CH2OH 4.000e+07 0.000 19400.00 0 0 0 -CH3CH2OO + CH2O <=> CH3CH2OOH + HCO 4.100e-02 2.500 10206.00 0 0 0 -CH3CH2OO + C2H5 <=> CH3CH2O + CH3CH2O 5.100e+06 0.000 -1411.00 0 0 0 -CH3CH2OO + C2H6 <=> CH3CH2OOH + C2H5 8.600e-06 3.760 17200.00 0 0 0 -CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH3CO 2.400e+13 -2.200 14030.00 0 0 0 -CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH2CHO 2.300e+05 0.400 14864.00 0 0 0 -CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2 2.900e+05 -0.270 408.00 0 0 0 -CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2 4.300e+03 0.000 -850.00 0 0 0 -CH2CH2OOH <=> cC2H4O + OH 1.300e+10 0.720 15380.00 0 0 0 -CH2CH2OOH <=> CH3CH2OO 1.200e+07 1.040 17980.00 0 0 0 -CH2CH2OOH <=> C2H4 + HO2 1.300e+11 0.520 16150.00 0 0 0 -CH2CHOOH + H <=> CH2CHOO + H2 4.300e+04 0.000 1860.00 0 0 0 -CH2CHOOH + H <=> CH2CHO + H2O 1.200e+04 0.000 1860.00 0 0 0 -CH2CHOOH + O <=> CH2CHOO + OH 8.700e+06 0.000 4750.00 0 0 0 -CH2CHOOH + OH <=> CH2CHOO + H2O 1.100e+06 0.000 -437.00 0 0 0 -CH2CHOOH + HO2 <=> CH2CHOO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH2CHOO <=> C2H2 + HO2 9.600e+48 -8.868 110591.00 0 0 0 -CH2CHOO <=> CH2O + HCO 3.100e+47 -8.701 111046.00 0 0 0 -CH2CHOO + H <=> CH2CHO + OH 9.600e+07 0.000 0.00 0 0 0 -CH2CHOO + O <=> CH2CHO + O2 1.600e+07 0.000 -145.00 0 0 0 -CH2CHOO + OH <=> CH2CHOH + O2 2.000e+09 -0.600 0.00 0 0 0 -CH2CHOO + OH <=> CH2CHO + HO2 4.000e+05 0.600 0.00 0 0 0 -CH2CHOO + HO2 <=> CH2CHOOH + O2 4.500e+05 0.000 -1391.00 0 0 0 -CH2CHOO + CO <=> CH2CHO + CO2 1.600e-01 2.180 17940.00 0 0 0 -CH2CHOO + CH3 <=> CH2CHO + CH3O 5.100e+06 0.000 -1411.00 0 0 0 -CH2CHOO + CH4 <=> CH2CHOOH + CH3 4.700e-02 2.500 21000.00 0 0 0 -CH2CHOO + CH3OH <=> CH2CHOOH + CH2OH 4.000e+07 0.000 19400.00 0 0 0 -CH2CHOO + CH2O <=> CH2CHOOH + HCO 4.100e-02 2.500 10206.00 0 0 0 -CH2CHOO + C2H6 <=> CH2CHOOH + C2H5 8.600e-06 3.760 17200.00 0 0 0 -OCHCHO + H <=> CH2O + HCO 3.000e+07 0.000 0.00 0 0 0 -OCHCHO + OH <=> HCO + CO + H2O 6.600e+06 0.000 0.00 0 0 0 -C2H5 + HCO <=> C2H5CHO 1.800e+07 0.000 0.00 0 0 0 -C2H5 + CO <=> C2H5CO 1.500e+05 0.000 4800.00 0 0 0 -CH2CHO + CH3 <=> C2H5CHO 5.000e+07 0.000 0.00 0 0 0 -C2H5CHO + H <=> C2H5CO + H2 8.000e+07 0.000 0.00 0 0 0 -C2H5CHO + O <=> C2H5CO + OH 7.800e+06 0.000 1730.00 0 0 0 -C2H5CHO + OH <=> C2H5CO + H2O 1.200e+07 0.000 0.00 0 0 0 -C3H6 <=> C2H2 + CH4 3.500e+12 0.000 70000.00 0 0 0 -C3H6 <=> H2CCCH2 + H2 4.000e+13 0.000 80000.00 0 0 0 -C3H6 + H <=> C2H4 + CH3 7.200e+06 0.000 1302.00 0 0 0 -C3H6 + H <=> CH2CHCH2 + H2 1.700e-01 2.500 2492.00 0 0 0 -C3H6 + H <=> CH3CCH2 + H2 4.100e-01 2.500 9794.00 0 0 0 -C3H6 + H <=> CH3CHCH + H2 8.000e-01 2.500 12284.00 0 0 0 -C3H6 + O <=> C2H5 + HCO 1.600e+01 1.760 -1220.00 0 0 0 -C3H6 + O <=> CH2CHCH2 + OH 5.200e+05 0.700 5884.00 0 0 0 -C3H6 + O <=> CH3CHCH + OH 1.200e+05 0.700 8959.00 0 0 0 -C3H6 + O <=> CH3CCH2 + OH 6.000e+04 0.700 7632.00 0 0 0 -C3H6 + O <=> CH3CHCO + H + H 5.000e+01 1.760 76.00 0 0 0 -C3H6 + OH <=> CH2CHCH2 + H2O 3.100e+00 2.000 -298.00 0 0 0 -C3H6 + OH <=> CH3CCH2 + H2O 1.100e+00 2.000 1451.00 0 0 0 -C3H6 + OH <=> CH3CHCH + H2O 2.100e+00 2.000 2778.00 0 0 0 -C3H6 + HO2 <=> CH2CHCH2 + H2O2 9.600e-03 2.600 13910.00 0 0 0 -C3H6 + HCO <=> CH2CHCH2 + CH2O 1.100e+01 1.900 17010.00 0 0 0 -C3H6 + CH3 <=> CH2CHCH2 + CH4 2.200e-06 3.500 5675.00 0 0 0 -C3H6 + CH3 <=> CH3CCH2 + CH4 8.400e-07 3.500 11656.00 0 0 0 -C3H6 + CH3 <=> CH3CHCH + CH4 1.400e-06 3.500 12848.00 0 0 0 -CH3CHCH + H <=> C3H6 1.000e+08 0.000 0.00 0 0 0 -CH3CCH2 + H <=> C3H6 5.000e+07 0.000 0.00 0 0 0 -CH3CHCH + HO2 <=> C3H6 + O2 2.000e+06 0.000 0.00 0 0 0 -CH2CHCH2 + HO2 <=> C3H6 + O2 3.000e+06 0.000 0.00 0 0 0 -CH3CCH2 + HO2 <=> C3H6 + O2 1.000e+06 0.000 0.00 0 0 0 -CH2CHCH2 + CH2CHCH2 <=> C3H6 + H2CCCH2 1.000e+07 0.000 0.00 0 0 0 -C2H2 + CH3 <=> CH3CHCH 3.200e+29 -7.760 13300.00 0 0 0 -CH3CHCH + H <=> CH2CHCH2 + H 1.000e+08 0.000 0.00 0 0 0 -CH3CHCH + H <=> H3CCCH + H2 2.000e+07 0.000 0.00 0 0 0 -CH3CHCH + O <=> CH3CHCO + H 1.000e+08 0.000 0.00 0 0 0 -CH3CHCH + OH <=> H3CCCH + H2O 1.000e+07 0.000 0.00 0 0 0 -CH3CHCH + O2 <=> CH3CHO + HCO 1.200e+17 -3.290 3892.00 0 0 0 -CH3CHCH + O2 <=> CH3CHCO + H + O 1.600e+09 -0.780 3135.00 0 0 0 -C2H2 + CH3 <=> CH3CCH2 5.000e+16 -4.390 18850.00 0 0 0 -CH3CCH2 + H <=> CH2CHCH2 + H 1.000e+08 0.000 0.00 0 0 0 -CH3CCH2 + H <=> H3CCCH + H2 4.000e+07 0.000 0.00 0 0 0 -CH3CCH2 + O <=> CH2CO + CH3 1.000e+08 0.000 0.00 0 0 0 -CH3CCH2 + OH <=> H3CCCH + H2O 2.000e+07 0.000 0.00 0 0 0 -CH3CCH2 + O2 <=> CH3CO + CH2O 1.200e+16 -3.290 3892.00 0 0 0 -CH3CCH2 + CH3 <=> H3CCCH + CH4 1.000e+05 0.000 0.00 0 0 0 -C2H4 + CH2(S) <=> CH2CHCH2 + H 1.300e+08 0.000 0.00 0 0 0 -C2H3 + CH3 <=> CH2CHCH2 + H 4.700e-04 3.700 5677.00 0 0 0 -C2H2 + CH3 <=> CH2CHCH2 2.700e+47 -12.820 35730.00 0 0 0 -CH2CHCH2 + H <=> H2CCCH2 + H2 5.000e+07 0.000 0.00 0 0 0 -CH2CHCH2 + O <=> CH2CHCHO + H 1.800e+08 0.000 0.00 0 0 0 -CH2CHCH2 + OH <=> H2CCCH2 + H2O 1.000e+07 0.000 0.00 0 0 0 -CH2CHCH2 + HO2 <=> CH2CHCHO + H + OH 1.000e+07 0.000 0.00 0 0 0 -CH2CHCH2 + O2 <=> H2CCCH2 + HO2 5.000e+09 -1.400 22428.00 0 0 0 -CH2CHCH2 + O2 <=> CH2CHO + CH2O 1.100e+04 0.340 12840.00 0 0 0 -CH2CHCH2 + O2 <=> C2H2 + CH2O + OH 2.800e+19 -4.800 15468.00 0 0 0 -CH2CHCH2 + O2 <=> CH2CHCHO + OH 1.800e+07 -0.410 22860.00 0 0 0 -CH2CHCH2 + CH3 <=> H2CCCH2 + CH4 3.000e+06 -0.300 -131.00 0 0 0 -C2H3 + CH2 <=> H2CCCH2 + H 3.000e+07 0.000 0.00 0 0 0 -C2H2 + CH3 <=> H2CCCH2 + H 5.100e+03 0.860 22153.00 0 0 0 -H2CCCH2 <=> H3CCCH 2.200e+14 0.000 68100.00 0 0 0 -H2CCCH2 + H <=> H3CCCH + H 1.000e+07 0.000 5000.00 0 0 0 -H2CCCH2 + H <=> H2CCCH + H2 3.000e+01 2.000 5000.00 0 0 0 -H2CCCH2 + O <=> C2H4 + CO 2.000e+01 1.800 1000.00 0 0 0 -H2CCCH2 + OH <=> H2CCCH + H2O 2.000e+01 2.000 1000.00 0 0 0 -H2CCCH2 + CH3 <=> H2CCCH + CH4 1.300e+06 0.000 7700.00 0 0 0 -H2CCCH2 + C2H <=> C2H2 + H2CCCH 1.000e+07 0.000 0.00 0 0 0 -C2H2 + CH3 <=> H3CCCH + H 2.600e+03 1.100 13644.00 0 0 0 -H3CCCH + H <=> H2CCCH + H2 3.000e+01 2.000 5000.00 0 0 0 -H3CCCH + O <=> HCCO + CH3 2.000e+07 0.000 2250.00 0 0 0 -H3CCCH + O <=> C2H4 + CO 5.800e+06 0.000 2250.00 0 0 0 -H3CCCH + OH <=> H2CCCH + H2O 2.000e+01 2.000 1000.00 0 0 0 -H3CCCH + O2 <=> CH3 + HCO + CO 4.000e+08 0.000 41900.00 0 0 0 -H3CCCH + CH3 <=> H2CCCH + CH4 1.800e+06 0.000 7700.00 0 0 0 -H3CCCH + C2H <=> C2H2 + H2CCCH 1.000e+07 0.000 0.00 0 0 0 -C2H2 + CH2 <=> H2CCCH + H 1.200e+07 0.000 6621.00 0 0 0 -C2H2 + CH2(S) <=> H2CCCH + H 1.800e+08 0.000 0.00 0 0 0 -C2H2 + HCCO <=> H2CCCH + CO 1.000e+05 0.000 3000.00 0 0 0 -C2H3 + C2H3 <=> H2CCCH + CH3 1.800e+07 0.000 0.00 0 0 0 -H2CCCH <=> C3H2 + H 5.200e+12 0.000 78447.00 0 0 0 -H2CCCH + H <=> C3H2 + H2 5.000e+07 0.000 1000.00 0 0 0 -H2CCCH + O <=> CH2O + C2H 1.400e+08 0.000 0.00 0 0 0 -H2CCCH + OH <=> C3H2 + H2O 2.000e+07 0.000 0.00 0 0 0 -H2CCCH + OH <=> CH2O + C2H2 2.000e+07 0.000 0.00 0 0 0 -H2CCCH + OH <=> C2H3 + HCO 2.000e+07 0.000 0.00 0 0 0 -H2CCCH + HO2 <=> H2CCCH2 + O2 3.000e+05 0.000 0.00 0 0 0 -H2CCCH + HO2 <=> H3CCCH + O2 3.000e+05 0.000 0.00 0 0 0 -H2CCCH + O2 <=> CH2CO + HCO 1.700e-01 1.700 1500.00 0 0 0 -H2CCCH + HCO <=> H2CCCH2 + CO 2.500e+07 0.000 0.00 0 0 0 -H2CCCH + HCO <=> H3CCCH + CO 2.500e+07 0.000 0.00 0 0 0 -C3H2 + O <=> C2H2 + CO 1.000e+08 0.000 0.00 0 0 0 -C3H2 + OH <=> C2H2 + HCO 5.000e+07 0.000 0.00 0 0 0 -C3H2 + O2 <=> HCCO + CO + H 2.000e+06 0.000 1000.00 0 0 0 +Reactions: + + + +// Glarborg, +// +// ***************************************************************************** +// H2/O2 subset * +// ***************************************************************************** +// + + H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 + + + H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 + H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 + + O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 + DUPLICATE + O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 + DUPLICATE + + OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 + + + OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 + H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 + HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 + HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 + HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 + +// These three add up to give Glarborg's preferred rate, but the third of them +// has a negative A which RMG does not like: + // HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 + // // DUPLICATE + // HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + // // DUPLICATE + // HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 + // // DUPLICATE +// Instead here is a rate from Baulch et al JPCRF 1994 as reported by +// http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 +// although the valid temperature range is not very large... + HO2 + OH = H2O + O2 2.89E13 0.000 -497 *1.58 0.0 0.0 + + HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 + DUPLICATE + HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 + DUPLICATE + + H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 + H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 + H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 + + H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 + DUPLICATE + H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 + DUPLICATE + +// +// ***************************************************************************** +// CO/CO2 subset * +// ***************************************************************************** +// + + + CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 + CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 + + HOCO + OH = CO2 + H2O 4.6E12 0.000 -89 0.0 0.0 0.0 + DUPLICATE + HOCO + OH = CO2 + H2O 9.5E06 2.000 -89 0.0 0.0 0.0 + DUPLICATE + + HOCO + OH = CO + H2O2 1.0E13 0.000 0 0.0 0.0 0.0 + HOCO + O2 = CO2 + HO2 9.9E11 0.000 0 0.0 0.0 0.0 + +// +// ***************************************************************************** +// CH2O subset * +// ***************************************************************************** +// + + CH2O + H = HCO + H2 4.1E08 1.470 2444 0.0 0.0 0.0 + CH2O + O = HCO + OH 4.2E11 0.570 2760 0.0 0.0 0.0 + CH2O + O2 = HCO + HO2 2.4E05 2.500 36461 0.0 0.0 0.0 + +//SCRATCH: RMG doesn't like this rate; cfg replaced it with baulch + CH2O + OH = HCO + H2O 7.8E07 1.630 -1055 0.0 0.0 0.0 +//CH2O + OH = HCO + H2O 4.9E12 0.0 -79.5 0.0 0.0 0.0 + CH2O + HO2 = HCO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + CH2O + CH3 = HCO + CH4 3.2E01 3.360 4310 0.0 0.0 0.0 + + HCO + H = CO + H2 1.1E14 0.000 0 0.0 0.0 0.0 + HCO + O = CO + OH 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + O = CO2 + H 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + OH = CO + H2O 1.1E14 0.000 0 0.0 0.0 0.0 + HCO + O2 = CO + HO2 3.4E12 0.000 0 0.0 0.0 0.0 + HCO + HO2 = CO2 + OH + H 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + HCO = CO + CH2O 2.7E13 0.000 0 0.0 0.0 0.0 + +// +// ***************************************************************************** +// CH4 subset * +// ***************************************************************************** +// + + CH4 + H = CH3 + H2 4.1E03 3.156 8755 0.0 0.0 0.0 + CH4 + O = CH3 + OH 4.4E05 2.500 6577 0.0 0.0 0.0 + CH4 + OH = CH3 + H2O 1.0E06 2.182 2506 0.0 0.0 0.0 + CH4 + HO2 = CH3 + H2O2 4.7E04 2.500 21000 0.0 0.0 0.0 +//CH4 + O2 = CH3 + HO2 see reverse + CH4 + CH2 = CH3 + CH3 4.3E12 0.000 10030 0.0 0.0 0.0 + CH4 + CH2(S) = CH3 + CH3 4.3E13 0.000 0 0.0 0.0 0.0 + + + CH3 + H = CH2 + H2 9.0E13 0.000 15100 0.0 0.0 0.0 + CH2(S) + H2 = CH3 + H 7.2E13 0.000 0 0.0 0.0 0.0 + CH3 + O = CH2O + H 6.9E13 0.000 0 0.0 0.0 0.0 + CH3 + O = H2 + CO + H 1.5E13 0.000 0 0.0 0.0 0.0 + CH3 + OH = CH2 + H2O 1.1E03 3.000 2780 0.0 0.0 0.0 + CH2(S) + H2O = CH3 + OH 3.0E15 -0.600 0 0.0 0.0 0.0 + + + CH3 + HO2 = CH4 + O2 1.2E05 2.228 -3020 0.0 0.0 0.0 +// RMG dislikes! replaced with Jasper +//CH3 + HO2 = CH4 + O2 2.5E08 1.250 -1630 0.0 0.0 0.0 +//CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 + +// replace with Jasper +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 +// CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 + CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 + CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 + + + CH3 + HCO = CH4 + CO 2.8E13 0.000 0 0.0 0.0 0.0 + CH3 + CH3 = C2H5 + H 5.4E13 0.000 16055 0.0 0.0 0.0 + + +// CH2 + H = CH + H2 1.0E18 -1.560 0 0.0 0.0 0.0 + CH2 + O = CO + H + H 5.0E13 0.000 0 0.0 0.0 0.0 + CH2 + O = CO + H2 3.0E13 0.000 0 0.0 0.0 0.0 + CH2 + OH = CH2O + H 3.0E13 0.000 0 0.0 0.0 0.0 +// CH2 + OH = CH + H2O 1.1E07 2.000 3000 0.0 0.0 0.0 + CH2 + O2 = CO + H2O 2.2E22 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO2 + H + H 3.3E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CH2O + O 3.3E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO2 + H2 2.6E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO + OH + H 1.6E21 -3.300 2867 0.0 0.0 0.0 + CH2 + CO2 = CO + CH2O 1.0E11 0.000 1000 0.0 0.0 0.0 + + + CH2(S) + H = CH2 + H 2.0E14 0.000 0 0.0 0.0 0.0 +// CH2(S) + H = CH + H2 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + O = CO + H + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + OH = CH2O + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + O2 = CO + OH + H 7.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + H2O = CH2 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + CO2 = CH2O + CO 1.1E13 0.000 0 0.0 0.0 0.0 +// CH + H = C + H2 1.5E14 0.000 0 0.0 0.0 0.0 +// CH + O = CO + H 5.7E13 0.000 0 0.0 0.0 0.0 +// CH + OH = HCO + H 3.0E13 0.000 0 0.0 0.0 0.0 +// CH + OH = C + H2O 4.0E07 2.000 3000 0.0 0.0 0.0 +// CH + O2 = HCO + O 3.3E13 0.000 0 0.0 0.0 0.0 +// CH + H2O = CH2O + H 5.7E12 0.000 -755 0.0 0.0 0.0 +// CH + CO2 = HCO + CO 8.8E06 1.750 -1040 0.0 0.0 0.0 +// C + OH = CO + H 5.0E13 0.000 0 0.0 0.0 0.0 +// C + O2 = CO + O 2.0E13 0.000 0 0.0 0.0 0.0 + + + CH3OH + H = CH2OH + H2 2.9E09 1.240 4491 0.0 0.0 0.0 + CH3OH + H = CH3O + H2 5.1E08 1.240 4491 0.0 0.0 0.0 + CH3OH + O = CH2OH + OH 2.1E13 0.000 5305 0.0 0.0 0.0 + CH3OH + O = CH3O + OH 3.7E12 0.000 5305 0.0 0.0 0.0 + CH3OH + OH = CH2OH + H2O 1.5E08 1.4434 113 0.0 0.0 0.0 + CH3OH + OH = CH3O + H2O 2.7E07 1.4434 113 0.0 0.0 0.0 + CH3OH + HO2 = CH2OH + H2O2 2.0E13 0.000 15000 0.0 0.0 0.0 + CH3OH + O2 = CH2OH + HO2 6.0E13 0.000 46600 0.0 0.0 0.0 + CH3OH + O2 = CH3O + HO2 6.0E13 0.000 54800 0.0 0.0 0.0 + + + CH2OH + H = CH2O + H2 1.4E13 0.000 0 0.0 0.0 0.0 + CH2OH + H = CH3 + OH 6.0E12 0.000 0 0.0 0.0 0.0 + + + CH2OH + O = CH2O + OH 6.6E13 0.000 -693 0.0 0.0 0.0 + CH2OH + OH = CH2O + H2O 2.4E13 0.000 0 0.0 0.0 0.0 + CH2OH + HO2 = CH2O + H2O2 1.2E13 0.000 0 0.0 0.0 0.0 + + CH2OH + O2 = CH2O + HO2 7.2E13 0.000 3736 0.0 0.0 0.0 + DUPLICATE + CH2OH + O2 = CH2O + HO2 2.9E16 -1.500 0 0.0 0.0 0.0 + DUPLICATE + + CH2OH + HCO = CH3OH + CO 1.0E13 0.000 0 0.0 0.0 0.0 + CH2OH + HCO = CH2O + CH2O 1.5E13 0.000 0 0.0 0.0 0.0 + CH2OH + CH2O = CH3OH + HCO 5.5E03 2.810 5862 0.0 0.0 0.0 + CH2OH + CH2OH = CH3OH + CH2O 4.8E12 0.000 0 0.0 0.0 0.0 + CH2OH + CH3O = CH3OH + CH2O 2.4E12 0.000 0 0.0 0.0 0.0 + CH2OH + CH4 = CH3OH + CH3 2.2E01 3.100 16227 0.0 0.0 0.0 + + + CH3O + H = CH2O + H2 5.3E13 0.000 745 0.0 0.0 0.0 + CH3O + H = CH3 + OH 4.6E12 0.000 745 0.0 0.0 0.0 + + + CH3O + O = CH2O + OH 3.8E12 0.000 0 0.0 0.0 0.0 + CH3O + OH = CH2O + H2O 1.8E13 0.000 0 0.0 0.0 0.0 + CH3O + HO2 = CH2O + H2O2 3.0E11 0.000 0 0.0 0.0 0.0 + CH3O + O2 = CH2O + HO2 2.2E10 0.000 1749 0.0 0.0 0.0 + CH3O + CO = CH3 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 + CH3O + CH3 = CH2O + CH4 2.4E13 0.000 0 0.0 0.0 0.0 + CH3O + CH4 = CH3OH + CH3 1.3E14 0.000 15073 0.0 0.0 0.0 + CH3O + CH2O = CH3OH + HCO 1.0E11 0.000 2981 0.0 0.0 0.0 + + CH3O + CH3O = CH3OH + CH2O 6.0E13 0.000 0 0.0 0.0 0.0 + + + CH3OOH + H = CH2O + OH + H2 5.4E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + H = CH3OO + H2 5.4E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + H = CH3O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + O = CH2O + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 + CH3OOH + O = CH3OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 + CH3OOH + OH = CH3OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 + CH3OOH + OH = CH2O + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 + CH3OOH + HO2 = CH3OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + + CH3OO + H = CH3O + OH 1.0E14 0.000 0 0.0 0.0 0.0 + CH3OO + O = CH3O + O2 1.6E13 0.000 -445 0.0 0.0 0.0 + CH3OO + OH = CH3OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + CH3OO + OH = CH3O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 + CH3OO + HO2 = CH3OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 + CH3OO + CH3 = CH3O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH3OO + CH4 = CH3OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 + CH3OO + HCO = CH3O + H + CO2 3.0E13 0.000 0 0.0 0.0 0.0 + CH3OO + CO = CH3O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 + CH3OO + CH2O = CH3OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 + CH3OO + CH3O = CH2O + CH3OOH 3.0E11 0.000 0 0.0 0.0 0.0 + CH3OO + CH3OH = CH3OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 + CH3OO + CH3OO = CH3O + CH3O + O2 1.1E18 -2.400 1800 0.0 0.0 0.0 + DUPLICATE + CH3OO + CH3OO = CH3O + CH3O + O2 7.0E10 0.000 800 0.0 0.0 0.0 + DUPLICATE + + CH3OO + CH3OO = CH3OH + CH2O + O2 2.0E11 -0.550 -1600 0.0 0.0 0.0 + CH3OO + C2H5 = CH3O + CH3CH2O 5.1E12 0.000 -1410 0.0 0.0 0.0 + CH3OO + C2H6 = CH3OOH + C2H5 1.9E01 3.640 17100 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// C2 subset * +// ***************************************************************************** +// + + C2H6 + H = C2H5 + H2 9.8E13 0.000 9220 0.0 0.0 0.0 + C2H6 + O = C2H5 + OH 1.1E-07 6.500 274 0.0 0.0 0.0 + C2H6 + OH = C2H5 + H2O 9.2E06 2.000 990 0.0 0.0 0.0 + C2H6 + HO2 = C2H5 + H2O2 1.1E05 2.500 16850 0.0 0.0 0.0 + C2H6 + O2 = C2H5 + HO2 7.3E05 2.500 49160 0.0 0.0 0.0 + + C2H6 + CH3 = C2H5 + CH4 5.6E10 0.000 9418 0.0 0.0 0.0 + DUPLICATE + C2H6 + CH3 = C2H5 + CH4 8.4E14 0.000 22250 0.0 0.0 0.0 + DUPLICATE + + C2H6 + CH2(S) = C2H5 + CH3 1.2E14 0.000 0 0.0 0.0 0.0 + + C2H5 + O = CH3 + CH2O 4.2E13 0.000 0 0.0 0.0 0.0 + C2H5 + O = CH3CHO + H 5.3E13 0.000 0 0.0 0.0 0.0 + C2H5 + O = C2H4 + OH 3.1E13 0.000 0 0.0 0.0 0.0 + C2H5 + OH = C2H4 + H2O 2.4E13 0.000 0 0.0 0.0 0.0 + C2H5 + HO2 = CH3CH2O + OH 3.1E13 0.000 0 0.0 0.0 0.0 + + C2H5 + O2 = C2H4 + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 + + C2H5 + CH2O = C2H6 + HCO 5.5E03 2.810 5860 0.0 0.0 0.0 + C2H5 + HCO = C2H6 + CO 4.3E13 0.000 0 0.0 0.0 0.0 +//C2H5 + HCO = C2H6 + CO 1.2E14 0.000 0 0.0 0.0 0.0 + C2H5 + CH3 = C2H4 + CH4 9.0E11 0.000 0 0.0 0.0 0.0 + C2H5 + C2H5 = C2H6 + C2H4 1.5E12 0.000 0 0.0 0.0 0.0 + + C2H4 + H = C2H3 + H2 2.4E02 3.620 11266 0.0 0.0 0.0 +// CH4 + CH = C2H4 + H 3.0E13 0.000 -400 0.0 0.0 0.0 + CH3 + CH2 = C2H4 + H 4.2E13 0.000 0 0.0 0.0 0.0 + CH3 + CH2(S) = C2H4 + H 2.0E13 0.000 0 0.0 0.0 0.0 + + C2H4 + O = CH3 + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 + DUPLICATE + C2H4 + O = CH3 + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 + DUPLICATE + + C2H4 + O = CH2CHO + H 1.7E12 0.000 1494 0.0 0.0 0.0 + DUPLICATE + C2H4 + O = CH2CHO + H 2.8E13 0.000 6855 0.0 0.0 0.0 + DUPLICATE + +// RMG doesn't like this rate; I replaced it with NIST +// C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 +C2H4 + OH = C2H3 + H2O 5.4E07 1.8 4166 0.0 0.0 0.0 + +// Alternative fit to 60 atm,600-900K with no duplicate +// fit to 60 atm,600-900K +// C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 0.0 0.0 0.0 + + C2H4 + HO2 = cC2H4O + OH 2.2E12 0.000 17200 0.0 0.0 0.0 + C2H4 + O2 = C2H3 + HO2 7.1E13 0.000 60010 0.0 0.0 0.0 + C2H4 + CH3 = C2H3 + CH4 6.0E07 1.560 16630 0.0 0.0 0.0 + + C2H3 + H = C2H2 + H2 4.5E13 0.000 0 0.0 0.0 0.0 +// CH3 + CH = C2H3 + H 3.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + O = CH2CO + H 3.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + OH = C2H2 + H2O 2.0E13 0.000 0 0.0 0.0 0.0 + + C2H3 + HO2 = CH2CHO + OH 3.0E13 0.000 0 0.0 0.0 0.0 +// PM 60 bar +// RMG dislikes; cfg replaced w mclin +// C2H3 + O2 = CH2CHOO 1.1E12 0.000 -1680 0.0 0.0 0.0 +// C.F.Goldsmith replaced the above rate expression from Glarborg with the following rate expression from +// A. M. Mebel, E. W. G. Diau, M. C. Lin, and K. Morokuma J. Am. Chem. Soc. 1996, 118, 9759-9771 http://dx.doi.org/10.1021/ja961476e + C2H3 + O2 = CH2CHOO 3.0E36 -8.0 5680 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH2O + HCO 6.3E12 0.000 3130 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH2CHO + O 4.8E12 0.000 4800 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = C2H2 + HO2 7.6E11 0.000 7930 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH3O + CO 2.8E11 0.000 3130 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH3 + CO2 1.3E10 0.000 3130 0.0 0.0 0.0 + + + C2H3 + CH2O = C2H4 + HCO 5.4E03 2.810 5860 0.0 0.0 0.0 + C2H3 + HCO = C2H4 + CO 9.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + CH3 = C2H2 + CH4 2.1E13 0.000 0 0.0 0.0 0.0 +// C2H3 + CH = CH2 + C2H2 5.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + C2H3 = C2H4 + C2H2 1.5E13 0.000 0 0.0 0.0 0.0 + C2H3 + C2H = C2H2 + C2H2 3.0E13 0.000 0 0.0 0.0 0.0 + +// CH3 + C = C2H2 + H 5.0E13 0.000 0 0.0 0.0 0.0 +// CH2 + CH = C2H2 + H 4.0E13 0.000 0 0.0 0.0 0.0 + CH2 + CH2 = C2H2 + H + H 3.2E13 0.000 0 0.0 0.0 0.0 +//CH2 + CH2 = C2H2 + H + H 4.0E13 0.000 0 0.0 0.0 0.0 + + C2H2 + O = HCCO + H 1.4E07 2.000 1900 0.0 0.0 0.0 + C2H2 + O = CH2 + CO 6.1E06 2.000 1900 0.0 0.0 0.0 + C2H2 + O = C2H + OH 3.2E15 -0.600 15000 0.0 0.0 0.0 + C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 + C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 + C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 + C2H2 + CH2(S) = C2H2 + CH2 4.0E13 0.000 0 0.0 0.0 0.0 + + H2CC = C2H2 1.0E07 0.000 0 0.0 0.0 0.0 + H2CC + H = C2H2 + H 1.0E14 0.000 0 0.0 0.0 0.0 + H2CC + OH = CH2CO + H 2.0E13 0.000 0 0.0 0.0 0.0 + H2CC + O2 = CH2 + CO2 1.0E13 0.000 0 0.0 0.0 0.0 + + C2 + H2 = C2H + H 4.0E05 2.40 1000 0.0 0.0 0.0 +// CH2 + C = C2H + H 5.0E13 0.000 0 0.0 0.0 0.0 +// C2H + O = CH + CO 5.0E13 0.000 0 0.0 0.0 0.0 + C2H + OH = HCCO + H 2.0E13 0.000 0 0.0 0.0 0.0 + C2H + OH = C2 + H2O 4.0E07 2.000 8000 0.0 0.0 0.0 + C2H + H2 = C2H2 + H 4.1E05 2.390 864 0.0 0.0 0.0 + C2H + O2 = CO + CO + H 4.7E13 -0.16 0 0.0 0.0 0.0 + C2H + CH4 = CH3 + C2H2 7.2E12 0.000 976 0.0 0.0 0.0 + + +// C2 + O = C + CO 1.0E14 0.000 0 0.0 0.0 0.0 + C2 + OH = C2O + H 5.0E13 0.000 0 0.0 0.0 0.0 + C2 + O2 = CO + CO 9.0E12 0.000 980 0.0 0.0 0.0 + + + CH3CH2OH + H = CH3CHOH + H2 2.6E07 1.650 2827 0.0 0.0 0.0 + CH3CH2OH + H = CH2CH2OH + H2 1.2E07 1.800 5098 0.0 0.0 0.0 + CH3CH2OH + H = CH3CH2O + H2 1.5E07 1.650 3038 0.0 0.0 0.0 + CH3CH2OH + O = CH3CHOH + OH 1.9E07 1.850 1824 0.0 0.0 0.0 + CH3CH2OH + O = CH2CH2OH + OH 9.4E07 1.700 5459 0.0 0.0 0.0 + CH3CH2OH + O = CH3CH2O + OH 1.6E07 2.000 4448 0.0 0.0 0.0 + CH3CH2OH + OH = CH3CHOH + H2O 4.6E11 0.150 0 0.0 0.0 0.0 + CH3CH2OH + OH = CH2CH2OH + H2O 1.7E11 0.270 600 0.0 0.0 0.0 + CH3CH2OH + OH = CH3CH2O + H2O 7.5E11 0.300 1634 0.0 0.0 0.0 + CH3CH2OH + HO2 = CH3CHOH + H2O2 8.2E03 2.550 10750 0.0 0.0 0.0 + CH3CH2OH + HO2 = CH2CH2OH + H2O2 1.2E04 2.550 15750 0.0 0.0 0.0 + CH3CH2OH + HO2 = CH3CH2O + H2O2 2.5E12 0.000 24000 0.0 0.0 0.0 + CH3CH2OH + CH3 = CH3CHOH + CH4 7.3E02 2.990 7948 0.0 0.0 0.0 + CH3CH2OH + CH3 = CH2CH2OH + CH4 2.2E02 3.180 9622 0.0 0.0 0.0 + CH3CH2OH + CH3 = CH3CH2O + CH4 1.5E02 2.990 7649 0.0 0.0 0.0 + + CH3CHOH + O = CH3CHO + OH 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CHOH + H = CH2OH + CH3 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CHOH + H = C2H4 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CHOH + OH = CH3CHO + H2O 5.0E12 0.000 0 0.0 0.0 0.0 + CH3CHOH + HO2 = CH3CHO + OH + OH 4.0E13 0.000 0 0.0 0.0 0.0 + + CH3CHOH + O2 = CH3CHO + HO2 8.4E15 -1.200 0 0.0 0.0 0.0 + DUPLICATE + CH3CHOH + O2 = CH3CHO + HO2 4.8E14 0.000 5017 0.0 0.0 0.0 + DUPLICATE + + CH2CH2OH = CH2CHOH + H 2.2E05 2.840 32920 0.0 0.0 0.0 + CH3CH2O = CH2CH2OH 2.8E-29 11.900 4450 0.0 0.0 0.0 + CH2CH2OH + H = CH3 + CH2OH 1.0E14 0.000 0 0.0 0.0 0.0 + + CH2CH2OH + O = CH2O + CH2OH 4.0E13 0.000 0 0.0 0.0 0.0 +//CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + CH2CH2OH + OH = CH2CHOH + H2O 2.4E13 0.000 0 0.0 0.0 0.0 +//CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 + CH2CH2OH + HO2 = CH3CH2OH + O2 1.0E12 0.000 0 0.0 0.0 0.0 + CH2CH2OH + HO2 => CH2OH + CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 +//CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 + CH2CH2OH + O2 = CH2CHOH + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 + + CH3CH2O = CH3CHO + H 1.3E13 0.000 20060 0.0 0.0 0.0 + CH3CH2O + H = CH3CHO + H2 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CH2O + OH = CH3CHO + H2O 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CH2O + O2 = CH3CHO + HO2 1.5E10 0.000 645 0.0 0.0 0.0 + CH3CH2O + CO = C2H5 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 + + + CH3CHO + H = CH3CO + H2 4.7E13 -0.350 3000 0.0 0.0 0.0 + CH3CHO + H = CH2CHO + H2 1.9E12 0.400 5359 0.0 0.0 0.0 + CH3CHO + O = CH3CO + OH 1.8E18 -1.900 2975 0.0 0.0 0.0 + CH3CHO + O = CH2CHO + OH 3.7E13 -0.200 3556 0.0 0.0 0.0 + CH3CHO + OH = CH3CO + H2O 2.4E11 0.300 -1000 0.0 0.0 0.0 + CH3CHO + OH = CH2CHO + H2O 3.0E13 -0.600 800 0.0 0.0 0.0 + CH3CHO + HO2 = CH3CO + H2O2 2.4E19 -2.200 14030 0.0 0.0 0.0 + CH3CHO + HO2 = CH2CHO + H2O2 2.3E11 0.400 14864 0.0 0.0 0.0 + CH3CHO + O2 = CH3CO + HO2 1.2E05 2.500 37554 0.0 0.0 0.0 + CH3CHO + CH3 = CH3CO + CH4 3.9E-07 5.800 2200 0.0 0.0 0.0 + CH3CHO + CH3 = CH2CHO + CH4 2.5E01 3.150 5727 0.0 0.0 0.0 + + cC2H4O = CH2CHO + H 1.8E13 0.200 71780 0.0 0.0 0.0 + cC2H4O = CH3 + HCO 5.6E13 0.400 61880 0.0 0.0 0.0 + cC2H4O = CH3CO + H 2.4E13 0.250 65310 0.0 0.0 0.0 + cC2H4O = CH2CO + H2 3.6E12 -0.200 63030 0.0 0.0 0.0 + cC2H4O = CH3CHO 3.2E12 -0.750 46424 0.0 0.0 0.0 + cC2H4O = C2H2 + H2O 7.6E12 0.060 69530 0.0 0.0 0.0 +//cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 + cC2H4O + H = cC2H3O + H2 2.0E13 0.000 8310 0.0 0.0 0.0 + cC2H4O + H = C2H3 + H2O 5.0E09 0.000 5000 0.0 0.0 0.0 + cC2H4O + H = C2H4 + OH 9.5E10 0.000 5000 0.0 0.0 0.0 + cC2H4O + O = cC2H3O + OH 1.9E12 0.000 5250 0.0 0.0 0.0 + cC2H4O + OH = cC2H3O + H2O 1.8E13 0.000 3610 0.0 0.0 0.0 + cC2H4O + HO2 = cC2H3O + H2O2 4.0E12 0.000 17000 0.0 0.0 0.0 + cC2H4O + O2 = cC2H3O + HO2 4.0E13 0.000 61500 0.0 0.0 0.0 + cC2H4O + CH3 = cC2H3O + CH4 1.1E12 0.000 11830 0.0 0.0 0.0 + + CH2CHOH + H = CHCHOH + H2 2.4E02 3.630 11266 0.0 0.0 0.0 + CH2CHOH + H = CH2CHO + H2 1.5E07 1.700 3000 0.0 0.0 0.0 + + CH2CHOH + O = CH2OH + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 + DUPLICATE + CH2CHOH + O = CH2OH + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 + DUPLICATE + + CH2CHOH + O = CH2CHO + OH 1.6E07 2.000 4400 0.0 0.0 0.0 + CH2CHOH + OH = CHCHOH + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 + CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 + CH2CHOH + O2 => CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 + + CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 +//#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 0.0 0.0 0.0 + + cC2H3O = CH2CHO 8.7E31 -6.900 14994 0.0 0.0 0.0 + cC2H3O = CH2CO + H 5.0E13 0.000 14863 0.0 0.0 0.0 + cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 + + + CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 + CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + O = CH2CO + OH 5.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 + +//#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 + CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 + CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 + CH2CHO + HO2 = CH3CHO + O2 3.0E12 -0.500 0 0.0 0.0 0.0 + CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 +// CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 + + + CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 + CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 + CH3CO + H = CH2CO + H2 1.2E13 0.000 0 0.0 0.0 0.0 + CH3CO + O = CH3 + CO2 1.6E14 0.000 0 0.0 0.0 0.0 + CH3CO + O = CH2CO + OH 5.3E13 0.000 0 0.0 0.0 0.0 + CH3CO + OH = CH2CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 + CH3CO + CH3OO = CH3 + CO2 + CH3O 2.4E13 0.000 0 0.0 0.0 0.0 + CH3CO + CH3 = C2H6 + CO 3.3E13 0.000 0 0.0 0.0 0.0 + CH3CO + CH3 = CH2CO + CH4 5.3E13 0.000 0 0.0 0.0 0.0 + CH3CO + O2 = CH2O + CO + OH 1.9E12 0.000 0 0.0 0.0 0.0 + + CH2CO + H = CH3 + CO 3.3E10 0.851 2840 0.0 0.0 0.0 + CH2CO + H = HCCO + H2 3.0E07 2.000 10000 0.0 0.0 0.0 +// CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 + CH2CO + O = CO2 + CH2 1.8E12 0.000 1350 0.0 0.0 0.0 + CH2CO + O = HCCO + OH 2.0E07 2.000 10000 0.0 0.0 0.0 + CH2CO + OH = CH2OH + CO 1.0E12 0.000 -1013 0.0 0.0 0.0 + CH2CO + OH = CH3 + CO2 6.7E11 0.000 -1013 0.0 0.0 0.0 + CH2CO + OH = HCCO + H2O 1.0E07 2.000 3000 0.0 0.0 0.0 + CH2CO + CH2(S) = C2H4 + CO 1.6E14 0.000 0 0.0 0.0 0.0 + + HCCOH + H = HCCO + H2 3.0E07 2.000 1000 0.0 0.0 0.0 + HCCOH + O = HCCO + OH 2.0E07 2.000 1900 0.0 0.0 0.0 + HCCOH + OH = HCCO + H2O 1.0E07 2.000 1000 0.0 0.0 0.0 + + + HCCO + H = CH2(S) + CO 1.5E14 0.000 0 0.0 0.0 0.0 + HCCO + O = CO + CO + H 1.0E14 0.000 0 0.0 0.0 0.0 + HCCO + OH = HCO + HCO 1.0E13 0.000 0 0.0 0.0 0.0 + HCCO + OH = C2O + H2O 6.0E13 0.000 0 0.0 0.0 0.0 + HCCO + O2 = CO2 + CO + H 4.9E12 -0.142 1150 0.0 0.0 0.0 + HCCO + O2 = CO + CO + OH 1.6E11 -0.020 1020 0.0 0.0 0.0 + HCCO + O2 = HCO + CO + O 2.2E02 2.690 3540 0.0 0.0 0.0 + HCCO + CH2 = C2H3 + CO 3.0E13 0.000 0 0.0 0.0 0.0 +// HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 + HCCO + HCCO = C2H2 + CO + CO 1.0E13 0.000 0 0.0 0.0 0.0 + + + +// C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 + C2O + O = CO + CO 5.2E13 0.000 0 0.0 0.0 0.0 + C2O + OH = CO + CO + H 2.0E13 0.000 0 0.0 0.0 0.0 + C2O + O2 = CO + CO + O 1.0E13 0.000 2600 0.0 0.0 0.0 + C2O + O2 = CO + CO2 1.0E13 0.000 2600 0.0 0.0 0.0 + +// C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 + + + CH3CH2OOH + H = CH3CHO + OH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 + CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 + CH3CH2OOH + H = CH3CH2O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 + CH3CH2OOH + O = CH3CHO + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 + CH3CH2OOH + O = CH3CH2OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 + CH3CH2OOH + OH = CH3CHO + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 + CH3CH2OOH + OH = CH3CH2OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 + CH3CH2OOH + HO2 = CH3CH2OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + + + CH3CH2OO + H = CH3CH2O + OH 9.6E13 0.000 0 0.0 0.0 0.0 + CH3CH2OO + O = CH3CH2O + O2 1.6E13 0.000 -145 0.0 0.0 0.0 + CH3CH2OO + OH = CH3CH2OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + CH3CH2OO + OH = CH3CH2O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 + CH3CH2OO + HO2 = CH3CH2OOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 + CH3CH2OO + CO = CH3CH2O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 + CH3CH2OO + CH3 = CH3CH2O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH3CH2OO + CH4 = CH3CH2OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 + CH3CH2OO + CH3OH = CH3CH2OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 + CH3CH2OO + CH2O = CH3CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 + CH3CH2OO + C2H5 = CH3CH2O + CH3CH2O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH3CH2OO + C2H6 = CH3CH2OOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 + CH3CH2OO + CH3CHO = CH3CH2OOH + CH3CO 2.4E19 -2.200 14030 0.0 0.0 0.0 + CH3CH2OO + CH3CHO = CH3CH2OOH + CH2CHO 2.3E11 0.400 14864 0.0 0.0 0.0 + CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 + CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 + + CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 + CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 + CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 + + CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 + CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 + CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 + CH2CHOOH + OH = CH2CHOO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 + CH2CHOOH + HO2 = CH2CHOO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + +// 100 atm + CH2CHOO = C2H2 + HO2 9.6E48 -8.868 110591 0.0 0.0 0.0 +// 100 atm + CH2CHOO = CH2O + HCO 3.1E47 -8.701 111046 0.0 0.0 0.0 +// 60atm, 6-900K fit +// CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 +// 100 atm +//CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 + + CH2CHOO + H = CH2CHO + OH 9.6E13 0.000 0 0.0 0.0 0.0 + CH2CHOO + O = CH2CHO + O2 1.6E13 0.000 -145 0.0 0.0 0.0 + CH2CHOO + OH = CH2CHOH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + CH2CHOO + OH = CH2CHO + HO2 4.0E11 0.600 0 0.0 0.0 0.0 + CH2CHOO + HO2 = CH2CHOOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 + CH2CHOO + CO = CH2CHO + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 + CH2CHOO + CH3 = CH2CHO + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH2CHOO + CH4 = CH2CHOOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 + CH2CHOO + CH3OH = CH2CHOOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 + CH2CHOO + CH2O = CH2CHOOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 + CH2CHOO + C2H6 = CH2CHOOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 + +// 60atm, 6-900K fit +// CYCOOC. = CH2O + HCO 6.1E10 0.000 914 0.0 0.0 0.0 +// meohcys4e (100 atm) +// CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 + + + + OCHCHO + H = CH2O + HCO 3.0E13 0.000 0 0.0 0.0 0.0 + OCHCHO + OH = HCO + CO + H2O 6.6E12 0.000 0 0.0 0.0 0.0 + +// HOCH2CH2OO = CH2O + CH2O + OH 9.4E08 0.994 22250 0.0 0.0 0.0 +//HOCH2CH2OO + HO2 = HOCH2CH2OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +//HOCH2CH2OO + HO2 => HOCH2CH2O + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +//HOCH2CH2OO + HO2 => CH2O + CH2OH + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +// HOCH2CH2OO + HO2 => CH2O + OH + CH2OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +//HOCH2CH2OO + CH2O => HOCH2CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 +//HOCH2CH2OO + CH2O => CH2O + CH2OH + OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 +// HOCH2CH2OO + CH2O => CH2O + OH + CH2OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 +//HOCH2CH2OO + C2H4 => HOCH2CH2O + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 +// HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// C3 subset * +// ***************************************************************************** +// + + C2H5 + HCO = C2H5CHO 1.8E13 0.000 0 0.0 0.0 0.0 + C2H5 + CO = C2H5CO 1.5E11 0.000 4800 0.0 0.0 0.0 + + CH2CHO + CH3 = C2H5CHO 5.0E13 0.000 0 0.0 0.0 0.0 + + C2H5CHO + H = C2H5CO + H2 8.0E13 0.000 0 0.0 0.0 0.0 + C2H5CHO + O = C2H5CO + OH 7.8E12 0.000 1730 0.0 0.0 0.0 + C2H5CHO + OH = C2H5CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 + + + + + C3H6 = C2H2 + CH4 3.5E12 0.000 70000 0.0 0.0 0.0 + C3H6 = H2CCCH2 + H2 4.0E13 0.000 80000 0.0 0.0 0.0 + + C3H6 + H = C2H4 + CH3 7.2E12 0.000 1302 0.0 0.0 0.0 + C3H6 + H = CH2CHCH2 + H2 1.7E05 2.500 2492 0.0 0.0 0.0 + C3H6 + H = CH3CCH2 + H2 4.1E05 2.500 9794 0.0 0.0 0.0 + C3H6 + H = CH3CHCH + H2 8.0E05 2.500 12284 0.0 0.0 0.0 + C3H6 + O = C2H5 + HCO 1.6E07 1.760 -1220 0.0 0.0 0.0 + C3H6 + O = CH2CHCH2 + OH 5.2E11 0.700 5884 0.0 0.0 0.0 + C3H6 + O = CH3CHCH + OH 1.2E11 0.700 8959 0.0 0.0 0.0 + C3H6 + O = CH3CCH2 + OH 6.0E10 0.700 7632 0.0 0.0 0.0 + C3H6 + O = CH3CHCO + H + H 5.0E07 1.760 76 0.0 0.0 0.0 + C3H6 + OH = CH2CHCH2 + H2O 3.1E06 2.000 -298 0.0 0.0 0.0 + C3H6 + OH = CH3CCH2 + H2O 1.1E06 2.000 1451 0.0 0.0 0.0 + C3H6 + OH = CH3CHCH + H2O 2.1E06 2.000 2778 0.0 0.0 0.0 + C3H6 + HO2 = CH2CHCH2 + H2O2 9.6E03 2.600 13910 0.0 0.0 0.0 + + C3H6 + HCO = CH2CHCH2 + CH2O 1.1E07 1.900 17010 0.0 0.0 0.0 + C3H6 + CH3 = CH2CHCH2 + CH4 2.2E00 3.500 5675 0.0 0.0 0.0 + C3H6 + CH3 = CH3CCH2 + CH4 8.4E-1 3.500 11656 0.0 0.0 0.0 + C3H6 + CH3 = CH3CHCH + CH4 1.4E00 3.500 12848 0.0 0.0 0.0 + + CH3CHCH + H = C3H6 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CCH2 + H = C3H6 5.0E13 0.000 0 0.0 0.0 0.0 + CH3CHCH + HO2 = C3H6 + O2 2.0E12 0.000 0 0.0 0.0 0.0 + CH2CHCH2 + HO2 = C3H6 + O2 3.0E12 0.000 0 0.0 0.0 0.0 + CH3CCH2 + HO2 = C3H6 + O2 1.0E12 0.000 0 0.0 0.0 0.0 + + CH2CHCH2 + CH2CHCH2 = C3H6 + H2CCCH2 1.0E13 0.000 0 0.0 0.0 0.0 + + + C2H2 + CH3 = CH3CHCH 3.2E35 -7.760 13300 0.0 0.0 0.0 + + CH3CHCH + H = CH2CHCH2 + H 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CHCH + H = H3CCCH + H2 2.0E13 0.000 0 0.0 0.0 0.0 + CH3CHCH + O = CH3CHCO + H 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CHCH + OH = H3CCCH + H2O 1.0E13 0.000 0 0.0 0.0 0.0 + CH3CHCH + O2 = CH3CHO + HCO 1.2E23 -3.290 3892 0.0 0.0 0.0 + CH3CHCH + O2 = CH3CHCO + H + O 1.6E15 -0.780 3135 0.0 0.0 0.0 + + + C2H2 + CH3 = CH3CCH2 5.0E22 -4.390 18850 0.0 0.0 0.0 + + CH3CCH2 + H = CH2CHCH2 + H 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CCH2 + H = H3CCCH + H2 4.0E13 0.000 0 0.0 0.0 0.0 + CH3CCH2 + O = CH2CO + CH3 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CCH2 + OH = H3CCCH + H2O 2.0E13 0.000 0 0.0 0.0 0.0 + CH3CCH2 + O2 = CH3CO + CH2O 1.2E22 -3.290 3892 0.0 0.0 0.0 + CH3CCH2 + CH3 = H3CCCH + CH4 1.0E11 0.000 0 0.0 0.0 0.0 + + C2H4 + CH2(S) = CH2CHCH2 + H 1.3E14 0.000 0 0.0 0.0 0.0 + + C2H3 + CH3 = CH2CHCH2 + H 4.7E02 3.700 5677 0.0 0.0 0.0 + + C2H2 + CH3 = CH2CHCH2 2.7E53 -12.820 35730 0.0 0.0 0.0 + + + CH2CHCH2 + H = H2CCCH2 + H2 5.0E13 0.000 0 0.0 0.0 0.0 + CH2CHCH2 + O = CH2CHCHO + H 1.8E14 0.000 0 0.0 0.0 0.0 + CH2CHCH2 + OH = H2CCCH2 + H2O 1.0E13 0.000 0 0.0 0.0 0.0 + CH2CHCH2 + HO2 = CH2CHCHO + H + OH 1.0E13 0.000 0 0.0 0.0 0.0 + CH2CHCH2 + O2 = H2CCCH2 + HO2 5.0E15 -1.400 22428 0.0 0.0 0.0 + CH2CHCH2 + O2 = CH2CHO + CH2O 1.1E10 0.340 12840 0.0 0.0 0.0 + CH2CHCH2 + O2 = C2H2 + CH2O + OH 2.8E25 -4.800 15468 0.0 0.0 0.0 + CH2CHCH2 + O2 = CH2CHCHO + OH 1.8E13 -0.410 22860 0.0 0.0 0.0 + CH2CHCH2 + CH3 = H2CCCH2 + CH4 3.0E12 -0.300 -131 0.0 0.0 0.0 + + + C2H3 + CH2 = H2CCCH2 + H 3.0E13 0.000 0 0.0 0.0 0.0 + + C2H2 + CH3 = H2CCCH2 + H 5.1E09 0.86 22153 0.0 0.0 0.0 + + H2CCCH2 = H3CCCH 2.2E14 0.000 68100 0.0 0.0 0.0 + H2CCCH2 + H = H3CCCH + H 1.0E13 0.000 5000 0.0 0.0 0.0 + H2CCCH2 + H = H2CCCH + H2 3.0E07 2.000 5000 0.0 0.0 0.0 +// The rates for aC3H4 + H -> products are from doi:10.1021/jp982762a +// and are for 0.1 bar; that reference also has data at higher pressures +// These reactions also have Troe expressions in the other file, whose low-P +// limit values are similar to these; therefore we will keep those and omit these +// H2CCCH2 + H = CH3CHCH 1.1E30 -6.52 15200 0.0 0.0 0.0 +// H2CCCH2 + H = CH3CCH2 9.2E38 -8.65 7000 0.0 0.0 0.0 +// H2CCCH2 + H = CH2CHCH2 9.6E61 -14.67 26000 0.0 0.0 0.0 + H2CCCH2 + O = C2H4 + CO 2.0E07 1.800 1000 0.0 0.0 0.0 + H2CCCH2 + OH = H2CCCH + H2O 2.0E07 2.000 1000 0.0 0.0 0.0 + H2CCCH2 + CH3 = H2CCCH + CH4 1.3E12 0.000 7700 0.0 0.0 0.0 + H2CCCH2 + C2H = C2H2 + H2CCCH 1.0E13 0.000 0 0.0 0.0 0.0 + C2H2 + CH3 = H3CCCH + H 2.6E09 1.100 13644 0.0 0.0 0.0 + H3CCCH + H = H2CCCH + H2 3.0E07 2.000 5000 0.0 0.0 0 + H3CCCH + O = HCCO + CH3 2.0E13 0.000 2250 0.0 0.0 0.0 + H3CCCH + O = C2H4 + CO 5.8E12 0.000 2250 0.0 0.0 0.0 + H3CCCH + OH = H2CCCH + H2O 2.0E07 2.000 1000 0.0 0.0 0.0 + H3CCCH + O2 => CH3 + HCO + CO 4.0E14 0.000 41900 0.0 0.0 0.0 + H3CCCH + CH3 = H2CCCH + CH4 1.8E12 0.000 7700 0.0 0.0 0.0 + H3CCCH + C2H = C2H2 + H2CCCH 1.0E13 0.000 0 0.0 0.0 0.0 + + // cC3H4 = H2CCCH2 1.5E14 0.000 50450 0.0 0.0 0.0 + //cC3H4 = H3CCCH 1.2E15 0.000 43730 0.0 0.0 0.0 + + C2H2 + CH2 = H2CCCH + H 1.2E13 0.000 6621 0.0 0.0 0.0 + C2H2 + CH2(S) = H2CCCH + H 1.8E14 0.000 0 0.0 0.0 0.0 + C2H2 + HCCO = H2CCCH + CO 1.0E11 0.000 3000 0.0 0.0 0.0 + C2H3 + C2H3 = H2CCCH + CH3 1.8E13 0.000 0 0.0 0.0 0.0 + H2CCCH = C3H2 + H 5.2E12 0.000 78447 0.0 0.0 0.0 + + + + + H2CCCH + H = C3H2 + H2 5.0E13 0.000 1000 0.0 0.0 0.0 + H2CCCH + O = CH2O + C2H 1.4E14 0.000 0 0.0 0.0 0.0 + H2CCCH + OH = C3H2 + H2O 2.0E13 0.000 0 0.0 0.0 0.0 + H2CCCH + OH = CH2O + C2H2 2.0E13 0.000 0 0.0 0.0 0.0 + + + H2CCCH + OH = C2H3 + HCO 2.0E13 0.000 0 0.0 0.0 0.0 + + H2CCCH + HO2 = H2CCCH2 + O2 3.0E11 0.000 0 0.0 0.0 0.0 + H2CCCH + HO2 = H3CCCH + O2 3.0E11 0.000 0 0.0 0.0 0.0 + H2CCCH + O2 = CH2CO + HCO 1.7E05 1.70 1500 0.0 0.0 0.0 + H2CCCH + HCO = H2CCCH2 + CO 2.5E13 0.000 0 0.0 0.0 0.0 + H2CCCH + HCO = H3CCCH + CO 2.5E13 0.000 0 0.0 0.0 0.0 +// C3H2 + H = C3H + H2 1.0E13 0.000 0 0.0 0.0 0.0 +// C2H2 + CH = C3H2 + H 2.1E14 0.000 -121 0.0 0.0 0.0 + C3H2 + O = C2H2 + CO 1.0E14 0.000 0 0.0 0.0 0.0 + C3H2 + OH = C2H2 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 + C3H2 + O2 = HCCO + CO + H 2.0E12 0.000 1000 0.0 0.0 0.0 + + + + + + + + + + + + + + diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C3/readme.txt b/output/RMG_database/kinetics_libraries/Glarborg/C3/readme.txt index cc57bdfe80..9e62be12db 100644 --- a/output/RMG_database/kinetics_libraries/Glarborg/C3/readme.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C3/readme.txt @@ -1,4 +1,4 @@ -bla: original reactions list -new_file: original reactions list with spaced formatting -new_file.txt.new: truncated reactions list modified from new_file +bla: original reactions list +new_file: original reactions list with spaced formatting +new_file.txt.new: truncated reactions list modified from new_file reactions.txt: same as new_file.txt.new but for RMG \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/Glarborg/C3/species.txt b/output/RMG_database/kinetics_libraries/Glarborg/C3/species.txt index e4916f41b8..362a74c804 100755 --- a/output/RMG_database/kinetics_libraries/Glarborg/C3/species.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/C3/species.txt @@ -1,291 +1,373 @@ -C2 -1 C 1 {2,T} -2 C 1 {1,T} +/// H,O species -C2H -1 C 0 {2,T} -2 C 1 {1,T} +H +1 H 1 -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} -C2H3 -1 C 0 {2,D} -2 C 1 {1,D} +O +1 O 2T -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +OH +1 O 1 {2,S} +2 H 0 {1,S} -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +H2 +1 H 0 {2,S} +2 H 0 {1,S} -C2H5CHO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} +O2 +1 O 1 {2,S} +2 O 1 {1,S} -C2H5CO -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} +HO2 +1 O 0 {2,S} {3,S} +2 O 1 {1,S} +3 H 0 {1,S} -C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +H2O +1 O 0 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} -C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 C 1 {1,D} +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} + +// CO species + +CO +1 C 2T {2,D} +2 O 0 {1,D} + +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +HOCO +1 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} + +// C1 species + +CH4 +1 C 0 + +CH3 +1 C 1 -C3H6 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} CH2 -1 C 2T +1 C 2T CH2(S) -1 C 2S +1 C 2S -CH2CH2OH -1 C 0 {2,S} {3,S} -2 C 1 {1,S} -3 O 0 {1,S} -CH2CH2OOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} -4 C 1 {2,S} - -CH2CHCH2 -1 C 0 {2,S} {3,D} -2 C 1 {1,S} -3 C 0 {1,D} +//CH +//1 C 3 -CH2CHCHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 O 0 {2,D} +//C +//1 C 4 -CH2CHO -1 C 0 {2,S} {3,D} -2 C 1 {1,S} -3 O 0 {1,D} +//---------------------- -CH2CHOH -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 O 0 {1,S} +CH3OH +1 C 0 {2,S} +2 O 0 {1,S} -CH2CHOO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 O 1 {1,S} -4 C 0 {2,D} +CH3O +1 O 1 {2,S} +2 C 0 {1,S} -CH2CHOOH -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} CH2O -1 C 0 {2,D} -2 O 0 {1,D} +1 C 0 {2,D} +2 O 0 {1,D} -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} +HCO +1 C 1 {2,D} +2 O 0 {1,D} -CH3 -1 C 1 +//----------------------- -CH3CCH2 -1 C 0 {3,S} -2 C 0 {3,D} -3 C 1 {1,S} {2,D} +CH3OOH +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} -CH3CH2O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 1 {1,S} +CH3OO +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} -CH3CH2OH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +//CH2OOH +//1 C 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 O 0 {2,S} -CH3CH2OO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 1 {1,S} -4 C 0 {2,S} -CH3CH2OOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} -4 C 0 {2,S} +// C2 species -CH3CHCH -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 1 {2,D} +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} -CH3CHCO -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -CH3CHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} -3 O 0 {1,D} +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} + +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} + +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} + + +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} + +H2CC +1 C 2 {2,D} +2 C 0 {1,D} + +C2H +1 C 1 {2,T} +2 C 0 {1,T} + +C2 +1 C 1 {2,T} +2 C 1 {1,T} + +//---------------------------- + +CH3CH2OH +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} + +CH3CH2O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 1 {2,S} CH3CHOH -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 O 0 {2,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 O 0 {2,S} -CH3CO -1 C 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} +CH2CH2OH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} -CH3O -1 C 0 {2,S} -2 O 1 {1,S} +CH3CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} +cC2H4O +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} -CH3OO -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -CH3OOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +//-------------------- -CH4 -1 C 0 +CH2CHOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} CHCHOH -1 C 0 {2,D} {3,S} -2 C 1 {1,D} -3 O 0 {1,S} +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} -CO -1 C 2T {2,D} -2 O 0 {1,D} +cC2H3O +1 C 1 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +HCCOH +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 O 0 {2,S} -H -1 H 1 +CH3CO +1 C 0 {2,S} +2 C 1 {1,S} {3,D} +3 O 0 {2,D} -H2 -1 H 0 {2,S} -2 H 0 {1,S} +CH2CHO +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} -H2CC -1 C 0 {2,D} -2 C 2S {1,D} +CH2CO +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -H2CCCH -1 C 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} +HCCO +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -H2CCCH2 -1 C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 0 {1,D} +C2O +1 C 2T {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -H2O -1 O 0 +OCHCHO +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} +// ---------------------- + +CH3CH2OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + +CH3CH2OO +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + + +//CH3CHOOH +//1 O 0 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 1 {2,S} {4,S} +//4 C 0 {3,S} + + +CH2CH2OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} + +CH2CHOOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + +CH2CHOO +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + +// what is this?!? +//CYCOOC. + +//HOCH2CH2OO +//1 O 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,S} +//4 C 0 {3,S} {5,S} +//5 O 0 {4,S} + +// ------------ + +C3H6 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} + +CH2CHCH2 +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} + +CH3CCH2 +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} + +CH3CHCH +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} + +H2CCCH2 +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} H3CCCH -1 C 0 {2,S} {3,T} -2 C 0 {1,S} -3 C 0 {1,T} +1 C 0 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} -HCCO -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 O 0 {1,D} +//cC3H4 +//1 C 0 {2,S} {3,S} +//2 C 0 {1,S} {3,D} +//3 C 0 {1,S} {2,D} -HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} -3 O 0 {1,S} +H2CCCH +1 C 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} -HCO -1 C 1 {2,D} -2 O 0 {1,D} +C3H2 +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 C 1 {2,D} -HO2 -1 O 0 {2,S} -2 O 1 {1,S} +//C3H +//1 C 1 {2,D} {3,S} +//2 C 0 {1,D} {3,D} +//3 C 0 {1,S} {2,D} -HOCO -1 C 1 {2,S} {3,D} -2 O 0 {1,S} -3 O 0 {1,D} +// ------------------------- -O -1 O 2T +C2H5CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -O2 -1 O 1 {2,S} -2 O 1 {1,S} -OCHCHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 O 0 {1,D} -4 O 0 {2,D} +C2H5CO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} -OH -1 O 1 -cC2H3O -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {3,S} -3 O 0 {1,S} {2,S} +CH2CHCHO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -cC2H4O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} +CH3CHCO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,D} +4 O 0 {3,D} + +CH2CHCO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} diff --git a/output/RMG_database/kinetics_libraries/Glarborg/highP/pdepreactions.txt b/output/RMG_database/kinetics_libraries/Glarborg/highP/pdepreactions.txt index 477bcdd472..8bba057ac6 100644 --- a/output/RMG_database/kinetics_libraries/Glarborg/highP/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/highP/pdepreactions.txt @@ -1,5 +1,10 @@ +// + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: + +// This library is for high-pressure limit rate expressions only. +// It's intended for use as a reaction library - to provide input to the PDep calculations. \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/Glarborg/highP/reactions.txt b/output/RMG_database/kinetics_libraries/Glarborg/highP/reactions.txt old mode 100755 new mode 100644 index 52199688de..cb3b1a8151 --- a/output/RMG_database/kinetics_libraries/Glarborg/highP/reactions.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/highP/reactions.txt @@ -1,517 +1,841 @@ +// CFG + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol -Reactions: -H + O2 <=> O + OH 3.600e+09 -0.410 16600.00 0 0 0 -H + H + H2 <=> H2 + H2 1.000e+05 -0.600 0.00 0 0 0 -H + H + H2O <=> H2 + H2O 1.000e+07 -1.000 0.00 0 0 0 -O + H2 <=> OH + H 3.800e+06 0.000 7948.00 0 0 0 - DUPLICATE -O + H2 <=> OH + H 8.800e+08 0.000 19175.00 0 0 0 - DUPLICATE -OH + OH <=> O + H2O 4.300e-03 2.700 -1822.00 0 0 0 -OH + H2 <=> H + H2O 2.100e+02 1.520 3449.00 0 0 0 -H2 + O2 <=> HO2 + H 7.400e-01 2.433 53502.00 0 0 0 -HO2 + H <=> OH + OH 8.400e+07 0.000 400.00 0 0 0 -HO2 + H <=> H2O + O 1.400e+06 0.000 0.00 0 0 0 -HO2 + O <=> OH + O2 1.600e+07 0.000 -445.00 0 0 0 -HO2 + OH <=> H2O + O2 2.890e+07 0.000 -497.00 *1.58 0 0 -HO2 + HO2 <=> H2O2 + O2 1.900e+05 0.000 -1408.00 0 0 0 - DUPLICATE -HO2 + HO2 <=> H2O2 + O2 1.000e+08 0.000 11034.00 0 0 0 - DUPLICATE -H2O2 + H <=> H2O + OH 1.000e+07 0.000 3580.00 0 0 0 -H2O2 + H <=> HO2 + H2 1.700e+06 0.000 3760.00 0 0 0 -H2O2 + O <=> HO2 + OH 9.600e+00 2.000 3970.00 0 0 0 -H2O2 + OH <=> H2O + HO2 1.900e+06 0.000 427.00 0 0 0 - DUPLICATE -H2O2 + OH <=> H2O + HO2 1.600e+12 0.000 29410.00 0 0 0 - DUPLICATE -CO + O2 <=> CO2 + O 4.700e+06 0.000 60500.00 0 0 0 -CO + HO2 <=> CO2 + OH 1.600e-01 2.180 17943.00 0 0 0 -CO + OH <=> HOCO 5.500e+38 -11.000 7948.00 0 0 0 - DUPLICATE -CO + OH <=> HOCO 2.700e+61 -17.000 22851.00 0 0 0 - DUPLICATE -CO + OH <=> HOCO 1.000e+68 -18.000 37157.00 0 0 0 - DUPLICATE -HOCO <=> CO2 + H 2.800e+58 -15.000 46500.00 0 0 0 - DUPLICATE -HOCO <=> CO2 + H 2.000e+71 -18.000 60000.00 0 0 0 - DUPLICATE -HOCO + OH <=> CO2 + H2O 4.600e+06 0.000 -89.00 0 0 0 - DUPLICATE -HOCO + OH <=> CO2 + H2O 9.500e+00 2.000 -89.00 0 0 0 - DUPLICATE -HOCO + OH <=> CO + H2O2 1.000e+07 0.000 0.00 0 0 0 -HOCO + O2 <=> CO2 + HO2 9.900e+05 0.000 0.00 0 0 0 -CH2O + H <=> HCO + H2 4.100e+02 1.470 2444.00 0 0 0 -CH2O + O <=> HCO + OH 4.200e+05 0.570 2760.00 0 0 0 -CH2O + O2 <=> HCO + HO2 2.400e-01 2.500 36461.00 0 0 0 -CH2O + OH <=> HCO + H2O 7.800e+01 1.630 -1055.00 0 0 0 -CH2O + HO2 <=> HCO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH2O + CH3 <=> HCO + CH4 3.200e-05 3.360 4310.00 0 0 0 -HCO <=> H + CO 5.300e+13 -0.865 16755.00 0 0 0 -HCO + H <=> CO + H2 1.100e+08 0.000 0.00 0 0 0 -HCO + O <=> CO + OH 3.000e+07 0.000 0.00 0 0 0 -HCO + O <=> CO2 + H 3.000e+07 0.000 0.00 0 0 0 -HCO + OH <=> CO + H2O 1.100e+08 0.000 0.00 0 0 0 -HCO + O2 <=> CO + HO2 3.400e+06 0.000 0.00 0 0 0 -HCO + HO2 <=> CO2 + OH + H 3.000e+07 0.000 0.00 0 0 0 -HCO + HCO <=> CO + CH2O 2.700e+07 0.000 0.00 0 0 0 -CH4 + H <=> CH3 + H2 4.100e-03 3.156 8755.00 0 0 0 -CH4 + O <=> CH3 + OH 4.400e-01 2.500 6577.00 0 0 0 -CH4 + OH <=> CH3 + H2O 1.000e+00 2.182 2506.00 0 0 0 -CH4 + HO2 <=> CH3 + H2O2 4.700e-02 2.500 21000.00 0 0 0 -CH4 + CH2 <=> CH3 + CH3 4.300e+06 0.000 10030.00 0 0 0 -CH4 + CH2(S) <=> CH3 + CH3 4.300e+07 0.000 0.00 0 0 0 -CH3 + H <=> CH2 + H2 9.000e+07 0.000 15100.00 0 0 0 -CH2(S) + H2 <=> CH3 + H 7.200e+07 0.000 0.00 0 0 0 -CH3 + O <=> CH2O + H 6.900e+07 0.000 0.00 0 0 0 -CH3 + O <=> H2 + CO + H 1.500e+07 0.000 0.00 0 0 0 -CH3 + OH <=> CH2 + H2O 1.100e-03 3.000 2780.00 0 0 0 -CH2(S) + H2O <=> CH3 + OH 3.000e+09 -0.600 0.00 0 0 0 -CH3 + HO2 <=> CH4 + O2 1.200e-01 2.228 -3020.00 0 0 0 -CH3 + HO2 <=> CH3O + OH 1.000e+06 0.269 -687.50 0 0 0 -CH3 + O2 <=> CH3O + O 7.500e+06 0.000 28297.00 0 0 0 -CH3 + O2 <=> CH2O + OH 1.900e+05 0.000 9842.00 0 0 0 -CH3 + O2 <=> CH3OO 1.100e+13 -2.300 1800.00 0 0 0 - DUPLICATE -CH3 + O2 <=> CH3OO 4.100e+24 -5.700 8750.00 0 0 0 - DUPLICATE -CH3 + HCO <=> CH4 + CO 2.800e+07 0.000 0.00 0 0 0 -CH3 + CH3 <=> C2H5 + H 5.400e+07 0.000 16055.00 0 0 0 -CH2 + O <=> CO + H + H 5.000e+07 0.000 0.00 0 0 0 -CH2 + O <=> CO + H2 3.000e+07 0.000 0.00 0 0 0 -CH2 + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2 + O2 <=> CO + H2O 2.200e+16 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO2 + H + H 3.300e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CH2O + O 3.300e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO2 + H2 2.600e+15 -3.300 2867.00 0 0 0 -CH2 + O2 <=> CO + OH + H 1.600e+15 -3.300 2867.00 0 0 0 -CH2 + CO2 <=> CO + CH2O 1.000e+05 0.000 1000.00 0 0 0 -CH2(S) + H <=> CH2 + H 2.000e+08 0.000 0.00 0 0 0 -CH2(S) + O <=> CO + H + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + OH <=> CH2O + H 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + O2 <=> CO + OH + H 7.000e+07 0.000 0.00 0 0 0 -CH2(S) + H2O <=> CH2 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH2(S) + CO2 <=> CH2O + CO 1.100e+07 0.000 0.00 0 0 0 -CH3OH + H <=> CH2OH + H2 2.900e+03 1.240 4491.00 0 0 0 -CH3OH + H <=> CH3O + H2 5.100e+02 1.240 4491.00 0 0 0 -CH3OH + O <=> CH2OH + OH 2.100e+07 0.000 5305.00 0 0 0 -CH3OH + O <=> CH3O + OH 3.700e+06 0.000 5305.00 0 0 0 -CH3OH + OH <=> CH2OH + H2O 1.500e+02 1.443 113.00 0 0 0 -CH3OH + OH <=> CH3O + H2O 2.700e+01 1.443 113.00 0 0 0 -CH3OH + HO2 <=> CH2OH + H2O2 2.000e+07 0.000 15000.00 0 0 0 -CH3OH + O2 <=> CH2OH + HO2 6.000e+07 0.000 46600.00 0 0 0 -CH3OH + O2 <=> CH3O + HO2 6.000e+07 0.000 54800.00 0 0 0 -CH2OH + H <=> CH2O + H2 1.400e+07 0.000 0.00 0 0 0 -CH2OH + H <=> CH3 + OH 6.000e+06 0.000 0.00 0 0 0 -CH2OH + O <=> CH2O + OH 6.600e+07 0.000 -693.00 0 0 0 -CH2OH + OH <=> CH2O + H2O 2.400e+07 0.000 0.00 0 0 0 -CH2OH + HO2 <=> CH2O + H2O2 1.200e+07 0.000 0.00 0 0 0 -CH2OH + O2 <=> CH2O + HO2 7.200e+07 0.000 3736.00 0 0 0 - DUPLICATE -CH2OH + O2 <=> CH2O + HO2 2.900e+10 -1.500 0.00 0 0 0 - DUPLICATE -CH2OH + HCO <=> CH3OH + CO 1.000e+07 0.000 0.00 0 0 0 -CH2OH + HCO <=> CH2O + CH2O 1.500e+07 0.000 0.00 0 0 0 -CH2OH + CH2O <=> CH3OH + HCO 5.500e-03 2.810 5862.00 0 0 0 -CH2OH + CH2OH <=> CH3OH + CH2O 4.800e+06 0.000 0.00 0 0 0 -CH2OH + CH3O <=> CH3OH + CH2O 2.400e+06 0.000 0.00 0 0 0 -CH2OH + CH4 <=> CH3OH + CH3 2.200e-05 3.100 16227.00 0 0 0 -CH3O + H <=> CH2O + H2 5.300e+07 0.000 745.00 0 0 0 -CH3O + H <=> CH3 + OH 4.600e+06 0.000 745.00 0 0 0 -CH3O + O <=> CH2O + OH 3.800e+06 0.000 0.00 0 0 0 -CH3O + OH <=> CH2O + H2O 1.800e+07 0.000 0.00 0 0 0 -CH3O + HO2 <=> CH2O + H2O2 3.000e+05 0.000 0.00 0 0 0 -CH3O + O2 <=> CH2O + HO2 2.200e+04 0.000 1749.00 0 0 0 -CH3O + CO <=> CH3 + CO2 9.500e+19 -4.930 9080.00 0 0 0 -CH3O + CH3 <=> CH2O + CH4 2.400e+07 0.000 0.00 0 0 0 -CH3O + CH4 <=> CH3OH + CH3 1.300e+08 0.000 15073.00 0 0 0 -CH3O + CH2O <=> CH3OH + HCO 1.000e+05 0.000 2981.00 0 0 0 -CH3O + CH3O <=> CH3OH + CH2O 6.000e+07 0.000 0.00 0 0 0 -CH3OOH <=> CH3O + OH 2.200e+17 -0.420 44622.00 0 0 0 -CH3OOH + H <=> CH2O + OH + H2 5.400e+04 0.000 1860.00 0 0 0 -CH3OOH + H <=> CH3OO + H2 5.400e+04 0.000 1860.00 0 0 0 -CH3OOH + H <=> CH3O + H2O 1.200e+04 0.000 1860.00 0 0 0 -CH3OOH + O <=> CH2O + OH + OH 1.600e+07 0.000 4750.00 0 0 0 -CH3OOH + O <=> CH3OO + OH 8.700e+06 0.000 4750.00 0 0 0 -CH3OOH + OH <=> CH3OO + H2O 1.100e+06 0.000 -437.00 0 0 0 -CH3OOH + OH <=> CH2O + OH + H2O 7.200e+05 0.000 -258.00 0 0 0 -CH3OOH + HO2 <=> CH3OO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH3OO + H <=> CH3O + OH 1.000e+08 0.000 0.00 0 0 0 -CH3OO + O <=> CH3O + O2 1.600e+07 0.000 -445.00 0 0 0 -CH3OO + OH <=> CH3OH + O2 2.000e+09 -0.600 0.00 0 0 0 -CH3OO + OH <=> CH3O + HO2 4.000e+05 0.600 0.00 0 0 0 -CH3OO + HO2 <=> CH3OOH + O2 2.500e+05 0.000 -1490.00 0 0 0 -CH3OO + CH3 <=> CH3O + CH3O 5.100e+06 0.000 -1411.00 0 0 0 -CH3OO + CH4 <=> CH3OOH + CH3 4.700e-02 2.500 21000.00 0 0 0 -CH3OO + HCO <=> CH3O + H + CO2 3.000e+07 0.000 0.00 0 0 0 -CH3OO + CO <=> CH3O + CO2 1.600e-01 2.180 17940.00 0 0 0 -CH3OO + CH2O <=> CH3OOH + HCO 4.100e-02 2.500 10206.00 0 0 0 -CH3OO + CH3O <=> CH2O + CH3OOH 3.000e+05 0.000 0.00 0 0 0 -CH3OO + CH3OH <=> CH3OOH + CH2OH 4.000e+07 0.000 19400.00 0 0 0 -CH3OO + CH3OO <=> CH3O + CH3O + O2 1.100e+12 -2.400 1800.00 0 0 0 - DUPLICATE -CH3OO + CH3OO <=> CH3O + CH3O + O2 7.000e+04 0.000 800.00 0 0 0 - DUPLICATE -CH3OO + CH3OO <=> CH3OH + CH2O + O2 2.000e+05 -0.550 -1600.00 0 0 0 -CH3OO + C2H5 <=> CH3O + CH3CH2O 5.100e+06 0.000 -1410.00 0 0 0 -CH3OO + C2H6 <=> CH3OOH + C2H5 1.900e-05 3.640 17100.00 0 0 0 -C2H6 + H <=> C2H5 + H2 9.800e+07 0.000 9220.00 0 0 0 -C2H6 + O <=> C2H5 + OH 1.100e-13 6.500 274.00 0 0 0 -C2H6 + OH <=> C2H5 + H2O 9.200e+00 2.000 990.00 0 0 0 -C2H6 + HO2 <=> C2H5 + H2O2 1.100e-01 2.500 16850.00 0 0 0 -C2H6 + O2 <=> C2H5 + HO2 7.300e-01 2.500 49160.00 0 0 0 -C2H6 + CH3 <=> C2H5 + CH4 5.600e+04 0.000 9418.00 0 0 0 - DUPLICATE -C2H6 + CH3 <=> C2H5 + CH4 8.400e+08 0.000 22250.00 0 0 0 - DUPLICATE -C2H6 + CH2(S) <=> C2H5 + CH3 1.200e+08 0.000 0.00 0 0 0 -C2H5 + O <=> CH3 + CH2O 4.200e+07 0.000 0.00 0 0 0 -C2H5 + O <=> CH3CHO + H 5.300e+07 0.000 0.00 0 0 0 -C2H5 + O <=> C2H4 + OH 3.100e+07 0.000 0.00 0 0 0 -C2H5 + OH <=> C2H4 + H2O 2.400e+07 0.000 0.00 0 0 0 -C2H5 + HO2 <=> CH3CH2O + OH 3.100e+07 0.000 0.00 0 0 0 -C2H5 + O2 <=> C2H4 + HO2 1.400e+01 1.090 -1975.00 0 0 0 -C2H5 + CH2O <=> C2H6 + HCO 5.500e-03 2.810 5860.00 0 0 0 -C2H5 + HCO <=> C2H6 + CO 4.300e+07 0.000 0.00 0 0 0 -C2H5 + CH3 <=> C2H4 + CH4 9.000e+05 0.000 0.00 0 0 0 -C2H5 + C2H5 <=> C2H6 + C2H4 1.500e+06 0.000 0.00 0 0 0 -C2H4 + H <=> C2H3 + H2 2.400e-04 3.620 11266.00 0 0 0 -CH3 + CH2 <=> C2H4 + H 4.200e+07 0.000 0.00 0 0 0 -CH3 + CH2(S) <=> C2H4 + H 2.000e+07 0.000 0.00 0 0 0 -C2H4 + O <=> CH3 + HCO 3.900e+06 0.000 1494.00 0 0 0 - DUPLICATE -C2H4 + O <=> CH3 + HCO 6.200e+07 0.000 6855.00 0 0 0 - DUPLICATE -C2H4 + O <=> CH2CHO + H 1.700e+06 0.000 1494.00 0 0 0 - DUPLICATE -C2H4 + O <=> CH2CHO + H 2.800e+07 0.000 6855.00 0 0 0 - DUPLICATE -C2H4 + OH <=> C2H3 + H2O 5.400e+01 1.800 4166.00 0 0 0 -C2H4 + OH <=> CH3 + CH2O 2.800e+07 -0.500 11455.00 0 0 0 -C2H4 + OH <=> CH3CHO + H 6.800e+03 0.810 13867.00 0 0 0 -C2H4 + OH <=> CH2CHOH + H 8.500e+04 0.750 11491.00 0 0 0 -C2H4 + OH <=> CH2CH2OH 6.000e+31 -7.440 14269.00 0 0 0 - DUPLICATE -C2H4 + OH <=> CH2CH2OH 2.800e+13 -2.410 1011.00 0 0 0 - DUPLICATE -C2H4 + HO2 <=> cC2H4O + OH 2.200e+06 0.000 17200.00 0 0 0 -C2H4 + O2 <=> C2H3 + HO2 7.100e+07 0.000 60010.00 0 0 0 -C2H4 + CH3 <=> C2H3 + CH4 6.000e+01 1.560 16630.00 0 0 0 -C2H3 + H <=> C2H2 + H2 4.500e+07 0.000 0.00 0 0 0 -C2H3 + O <=> CH2CO + H 3.000e+07 0.000 0.00 0 0 0 -C2H3 + OH <=> C2H2 + H2O 2.000e+07 0.000 0.00 0 0 0 -C2H3 + HO2 <=> CH2CHO + OH 3.000e+07 0.000 0.00 0 0 0 -C2H3 + O2 <=> CH2CHOO 3.000e+30 -8.000 5680.00 0 0 0 -C2H3 + O2 <=> CH2O + HCO 6.300e+06 0.000 3130.00 0 0 0 -C2H3 + O2 <=> CH2CHO + O 4.800e+06 0.000 4800.00 0 0 0 -C2H3 + O2 <=> C2H2 + HO2 7.600e+05 0.000 7930.00 0 0 0 -C2H3 + O2 <=> CH3O + CO 2.800e+05 0.000 3130.00 0 0 0 -C2H3 + O2 <=> CH3 + CO2 1.300e+04 0.000 3130.00 0 0 0 -C2H3 + CH2O <=> C2H4 + HCO 5.400e-03 2.810 5860.00 0 0 0 -C2H3 + HCO <=> C2H4 + CO 9.000e+07 0.000 0.00 0 0 0 -C2H3 + CH3 <=> C2H2 + CH4 2.100e+07 0.000 0.00 0 0 0 -C2H3 + C2H3 <=> C2H4 + C2H2 1.500e+07 0.000 0.00 0 0 0 -C2H3 + C2H <=> C2H2 + C2H2 3.000e+07 0.000 0.00 0 0 0 -CH2 + CH2 <=> C2H2 + H + H 3.200e+07 0.000 0.00 0 0 0 -C2H2 + O <=> HCCO + H 1.400e+01 2.000 1900.00 0 0 0 -C2H2 + O <=> CH2 + CO 6.100e+00 2.000 1900.00 0 0 0 -C2H2 + O <=> C2H + OH 3.200e+09 -0.600 15000.00 0 0 0 -C2H2 + OH <=> CH3 + CO 8.300e-01 1.770 4697.00 0 0 0 -C2H2 + OH <=> HCCOH + H 7.300e+00 1.890 13603.00 0 0 0 -C2H2 + OH <=> CHCHOH 1.100e+02 1.340 332.00 0 0 0 - DUPLICATE -C2H2 + OH <=> CHCHOH 6.000e+01 1.620 240.00 0 0 0 - DUPLICATE -C2H2 + OH <=> CH2CO + H 1.500e-02 2.450 4477.00 0 0 0 -C2H2 + HO2 <=> CH2O + HCO 3.000e+06 0.000 10000.00 0 0 0 -C2H2 + HO2 <=> CH2CHO + O 3.000e+06 0.000 10000.00 0 0 0 -C2H2 + O2 <=> HCO + HCO 7.000e+01 1.800 30600.00 0 0 0 -C2H2 + CH2(S) <=> C2H2 + CH2 4.000e+07 0.000 0.00 0 0 0 -H2CC <=> C2H2 1.000e+07 0.000 0.00 0 0 0 -H2CC + H <=> C2H2 + H 1.000e+08 0.000 0.00 0 0 0 -H2CC + OH <=> CH2CO + H 2.000e+07 0.000 0.00 0 0 0 -H2CC + O2 <=> CH2 + CO2 1.000e+07 0.000 0.00 0 0 0 -C2 + H2 <=> C2H + H 4.000e-01 2.400 1000.00 0 0 0 -C2H + OH <=> HCCO + H 2.000e+07 0.000 0.00 0 0 0 -C2H + OH <=> C2 + H2O 4.000e+01 2.000 8000.00 0 0 0 -C2H + H2 <=> C2H2 + H 4.100e-01 2.390 864.00 0 0 0 -C2H + O2 <=> CO + CO + H 4.700e+07 -0.160 0.00 0 0 0 -C2H + CH4 <=> CH3 + C2H2 7.200e+06 0.000 976.00 0 0 0 -C2 + OH <=> C2O + H 5.000e+07 0.000 0.00 0 0 0 -C2 + O2 <=> CO + CO 9.000e+06 0.000 980.00 0 0 0 -CH3CH2OH + H <=> CH3CHOH + H2 2.600e+01 1.650 2827.00 0 0 0 -CH3CH2OH + H <=> CH2CH2OH + H2 1.200e+01 1.800 5098.00 0 0 0 -CH3CH2OH + H <=> CH3CH2O + H2 1.500e+01 1.650 3038.00 0 0 0 -CH3CH2OH + O <=> CH3CHOH + OH 1.900e+01 1.850 1824.00 0 0 0 -CH3CH2OH + O <=> CH2CH2OH + OH 9.400e+01 1.700 5459.00 0 0 0 -CH3CH2OH + O <=> CH3CH2O + OH 1.600e+01 2.000 4448.00 0 0 0 -CH3CH2OH + OH <=> CH3CHOH + H2O 4.600e+05 0.150 0.00 0 0 0 -CH3CH2OH + OH <=> CH2CH2OH + H2O 1.700e+05 0.270 600.00 0 0 0 -CH3CH2OH + OH <=> CH3CH2O + H2O 7.500e+05 0.300 1634.00 0 0 0 -CH3CH2OH + HO2 <=> CH3CHOH + H2O2 8.200e-03 2.550 10750.00 0 0 0 -CH3CH2OH + HO2 <=> CH2CH2OH + H2O2 1.200e-02 2.550 15750.00 0 0 0 -CH3CH2OH + HO2 <=> CH3CH2O + H2O2 2.500e+06 0.000 24000.00 0 0 0 -CH3CH2OH + CH3 <=> CH3CHOH + CH4 7.300e-04 2.990 7948.00 0 0 0 -CH3CH2OH + CH3 <=> CH2CH2OH + CH4 2.200e-04 3.180 9622.00 0 0 0 -CH3CH2OH + CH3 <=> CH3CH2O + CH4 1.500e-04 2.990 7649.00 0 0 0 -CH3CHOH + O <=> CH3CHO + OH 1.000e+08 0.000 0.00 0 0 0 -CH3CHOH + H <=> CH2OH + CH3 3.000e+07 0.000 0.00 0 0 0 -CH3CHOH + H <=> C2H4 + H2O 3.000e+07 0.000 0.00 0 0 0 -CH3CHOH + OH <=> CH3CHO + H2O 5.000e+06 0.000 0.00 0 0 0 -CH3CHOH + HO2 <=> CH3CHO + OH + OH 4.000e+07 0.000 0.00 0 0 0 -CH3CHOH + O2 <=> CH3CHO + HO2 8.400e+09 -1.200 0.00 0 0 0 - DUPLICATE -CH3CHOH + O2 <=> CH3CHO + HO2 4.800e+08 0.000 5017.00 0 0 0 - DUPLICATE -CH2CH2OH <=> CH2CHOH + H 2.200e+05 2.840 32920.00 0 0 0 -CH3CH2O <=> CH2CH2OH 2.800e-29 11.900 4450.00 0 0 0 -CH2CH2OH + H <=> CH3 + CH2OH 1.000e+08 0.000 0.00 0 0 0 -CH2CH2OH + O <=> CH2O + CH2OH 4.000e+07 0.000 0.00 0 0 0 -CH2CH2OH + OH <=> CH2CHOH + H2O 2.400e+07 0.000 0.00 0 0 0 -CH2CH2OH + HO2 <=> CH3CH2OH + O2 1.000e+06 0.000 0.00 0 0 0 -CH2CH2OH + HO2 <=> CH2OH + CH2O + OH 3.000e+07 0.000 0.00 0 0 0 -CH2CH2OH + O2 <=> CH2CHOH + HO2 1.400e+01 1.090 -1975.00 0 0 0 -CH3CH2O <=> CH3CHO + H 1.300e+13 0.000 20060.00 0 0 0 -CH3CH2O + H <=> CH3CHO + H2 3.000e+07 0.000 0.00 0 0 0 -CH3CH2O + OH <=> CH3CHO + H2O 3.000e+07 0.000 0.00 0 0 0 -CH3CH2O + O2 <=> CH3CHO + HO2 1.500e+04 0.000 645.00 0 0 0 -CH3CH2O + CO <=> C2H5 + CO2 9.500e+19 -4.930 9080.00 0 0 0 -CH3CHO + H <=> CH3CO + H2 4.700e+07 -0.350 3000.00 0 0 0 -CH3CHO + H <=> CH2CHO + H2 1.900e+06 0.400 5359.00 0 0 0 -CH3CHO + O <=> CH3CO + OH 1.800e+12 -1.900 2975.00 0 0 0 -CH3CHO + O <=> CH2CHO + OH 3.700e+07 -0.200 3556.00 0 0 0 -CH3CHO + OH <=> CH3CO + H2O 2.400e+05 0.300 -1000.00 0 0 0 -CH3CHO + OH <=> CH2CHO + H2O 3.000e+07 -0.600 800.00 0 0 0 -CH3CHO + HO2 <=> CH3CO + H2O2 2.400e+13 -2.200 14030.00 0 0 0 -CH3CHO + HO2 <=> CH2CHO + H2O2 2.300e+05 0.400 14864.00 0 0 0 -CH3CHO + O2 <=> CH3CO + HO2 1.200e-01 2.500 37554.00 0 0 0 -CH3CHO + CH3 <=> CH3CO + CH4 3.900e-13 5.800 2200.00 0 0 0 -CH3CHO + CH3 <=> CH2CHO + CH4 2.500e-05 3.150 5727.00 0 0 0 -cC2H4O <=> CH2CHO + H 1.800e+13 0.200 71780.00 0 0 0 -cC2H4O <=> CH3 + HCO 5.600e+13 0.400 61880.00 0 0 0 -cC2H4O <=> CH3CO + H 2.400e+13 0.250 65310.00 0 0 0 -cC2H4O <=> CH2CO + H2 3.600e+12 -0.200 63030.00 0 0 0 -cC2H4O <=> CH3CHO 3.200e+12 -0.750 46424.00 0 0 0 -cC2H4O <=> C2H2 + H2O 7.600e+12 0.060 69530.00 0 0 0 -cC2H4O + H <=> cC2H3O + H2 2.000e+07 0.000 8310.00 0 0 0 -cC2H4O + H <=> C2H3 + H2O 5.000e+03 0.000 5000.00 0 0 0 -cC2H4O + H <=> C2H4 + OH 9.500e+04 0.000 5000.00 0 0 0 -cC2H4O + O <=> cC2H3O + OH 1.900e+06 0.000 5250.00 0 0 0 -cC2H4O + OH <=> cC2H3O + H2O 1.800e+07 0.000 3610.00 0 0 0 -cC2H4O + HO2 <=> cC2H3O + H2O2 4.000e+06 0.000 17000.00 0 0 0 -cC2H4O + O2 <=> cC2H3O + HO2 4.000e+07 0.000 61500.00 0 0 0 -cC2H4O + CH3 <=> cC2H3O + CH4 1.100e+06 0.000 11830.00 0 0 0 -CH2CHOH + H <=> CHCHOH + H2 2.400e-04 3.630 11266.00 0 0 0 -CH2CHOH + H <=> CH2CHO + H2 1.500e+01 1.700 3000.00 0 0 0 -CH2CHOH + O <=> CH2OH + HCO 3.900e+06 0.000 1494.00 0 0 0 - DUPLICATE -CH2CHOH + O <=> CH2OH + HCO 6.200e+07 0.000 6855.00 0 0 0 - DUPLICATE -CH2CHOH + O <=> CH2CHO + OH 1.600e+01 2.000 4400.00 0 0 0 -CH2CHOH + OH <=> CHCHOH + H2O 1.300e-07 4.200 -860.00 0 0 0 -CH2CHOH + OH <=> CH2CHO + H2O 7.500e+05 0.300 1600.00 0 0 0 -CH2CHOH + O2 <=> CH2O + HCO + OH 3.500e+01 1.800 39000.00 0 0 0 -CHCHOH <=> HCCOH + H 5.500e+29 -5.057 52377.00 0 0 0 -CHCHOH + H <=> CH2CHO + H 5.000e+07 0.000 0.00 0 0 0 -CHCHOH + O <=> OCHCHO + H 5.000e+07 0.000 0.00 0 0 0 -CHCHOH + O2 <=> HCCOH + HO2 1.400e-04 3.400 3700.00 0 0 0 -cC2H3O <=> CH2CHO 8.700e+31 -6.900 14994.00 0 0 0 -cC2H3O <=> CH2CO + H 5.000e+13 0.000 14863.00 0 0 0 -cC2H3O <=> CH3 + CO 7.100e+12 0.000 14280.00 0 0 0 -CH2CHO <=> CH2CO + H 1.400e+15 -0.150 45606.00 0 0 0 -CH2CHO <=> CH3 + CO 2.900e+12 0.290 40326.00 0 0 0 -CH2CHO + H <=> CH3 + HCO 1.000e+08 0.000 0.00 0 0 0 -CH2CHO + H <=> CH3CO + H 3.000e+07 0.000 0.00 0 0 0 -CH2CHO + H <=> CH2CO + H2 2.000e+07 0.000 0.00 0 0 0 -CH2CHO + O <=> CH2CO + OH 5.000e+07 0.000 0.00 0 0 0 -CH2CHO + OH <=> CH2CO + H2O 2.000e+07 0.000 0.00 0 0 0 -CH2CHO + OH <=> CH2OH + HCO 1.000e+07 0.000 0.00 0 0 0 -CH2CHO + O2 <=> CH2O + CO + OH 1.500e-16 6.690 4868.00 0 0 0 -CH2CHO + CH3 <=> C2H5 + CO + H 4.900e+08 -0.500 0.00 0 0 0 -CH2CHO + HO2 <=> CH2O + HCO + OH 7.000e+06 -0.500 0.00 0 0 0 -CH2CHO + HO2 <=> CH3CHO + O2 3.000e+06 -0.500 0.00 0 0 0 -CH2CHO + CH2 <=> C2H4 + HCO 5.000e+07 0.000 0.00 0 0 0 -CH3CO <=> CH3 + CO 1.100e+12 0.630 16895.00 0 0 0 -CH2CO + H <=> CH3CO 2.300e+02 1.610 2627.00 0 0 0 -CH3CO + H <=> CH3 + HCO 2.100e+07 0.000 0.00 0 0 0 -CH3CO + H <=> CH2CO + H2 1.200e+07 0.000 0.00 0 0 0 -CH3CO + O <=> CH3 + CO2 1.600e+08 0.000 0.00 0 0 0 -CH3CO + O <=> CH2CO + OH 5.300e+07 0.000 0.00 0 0 0 -CH3CO + OH <=> CH2CO + H2O 1.200e+07 0.000 0.00 0 0 0 -CH3CO + CH3OO <=> CH3 + CO2 + CH3O 2.400e+07 0.000 0.00 0 0 0 -CH3CO + CH3 <=> C2H6 + CO 3.300e+07 0.000 0.00 0 0 0 -CH3CO + CH3 <=> CH2CO + CH4 5.300e+07 0.000 0.00 0 0 0 -CH3CO + O2 <=> CH2O + CO + OH 1.900e+06 0.000 0.00 0 0 0 -CH2CO + H <=> CH3 + CO 3.300e+04 0.851 2840.00 0 0 0 -CH2CO + H <=> HCCO + H2 3.000e+01 2.000 10000.00 0 0 0 -CH2CO + O <=> CO2 + CH2 1.800e+06 0.000 1350.00 0 0 0 -CH2CO + O <=> HCCO + OH 2.000e+01 2.000 10000.00 0 0 0 -CH2CO + OH <=> CH2OH + CO 1.000e+06 0.000 -1013.00 0 0 0 -CH2CO + OH <=> CH3 + CO2 6.700e+05 0.000 -1013.00 0 0 0 -CH2CO + OH <=> HCCO + H2O 1.000e+01 2.000 3000.00 0 0 0 -CH2CO + CH2(S) <=> C2H4 + CO 1.600e+08 0.000 0.00 0 0 0 -HCCOH + H <=> HCCO + H2 3.000e+01 2.000 1000.00 0 0 0 -HCCOH + O <=> HCCO + OH 2.000e+01 2.000 1900.00 0 0 0 -HCCOH + OH <=> HCCO + H2O 1.000e+01 2.000 1000.00 0 0 0 -HCCO + H <=> CH2(S) + CO 1.500e+08 0.000 0.00 0 0 0 -HCCO + O <=> CO + CO + H 1.000e+08 0.000 0.00 0 0 0 -HCCO + OH <=> HCO + HCO 1.000e+07 0.000 0.00 0 0 0 -HCCO + OH <=> C2O + H2O 6.000e+07 0.000 0.00 0 0 0 -HCCO + O2 <=> CO2 + CO + H 4.900e+06 -0.142 1150.00 0 0 0 -HCCO + O2 <=> CO + CO + OH 1.600e+05 -0.020 1020.00 0 0 0 -HCCO + O2 <=> HCO + CO + O 2.200e-04 2.690 3540.00 0 0 0 -HCCO + CH2 <=> C2H3 + CO 3.000e+07 0.000 0.00 0 0 0 -HCCO + HCCO <=> C2H2 + CO + CO 1.000e+07 0.000 0.00 0 0 0 -C2O + O <=> CO + CO 5.200e+07 0.000 0.00 0 0 0 -C2O + OH <=> CO + CO + H 2.000e+07 0.000 0.00 0 0 0 -C2O + O2 <=> CO + CO + O 1.000e+07 0.000 2600.00 0 0 0 -C2O + O2 <=> CO + CO2 1.000e+07 0.000 2600.00 0 0 0 -CH3CH2OOH <=> CH3CH2O + OH 2.200e+17 -0.420 44622.00 0 0 0 -CH3CH2OOH + H <=> CH3CHO + OH + H2 6.500e+04 0.000 1860.00 0 0 0 -CH3CH2OOH + H <=> CH3CH2OO + H2 4.300e+04 0.000 1860.00 0 0 0 -CH3CH2OOH + H <=> CH3CH2O + H2O 1.200e+04 0.000 1860.00 0 0 0 -CH3CH2OOH + O <=> CH3CHO + OH + OH 1.600e+07 0.000 4750.00 0 0 0 -CH3CH2OOH + O <=> CH3CH2OO + OH 8.700e+06 0.000 4750.00 0 0 0 -CH3CH2OOH + OH <=> CH3CHO + OH + H2O 7.200e+05 0.000 -258.00 0 0 0 -CH3CH2OOH + OH <=> CH3CH2OO + H2O 1.100e+06 0.000 -437.00 0 0 0 -CH3CH2OOH + HO2 <=> CH3CH2OO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH3CH2OO + H <=> CH3CH2O + OH 9.600e+07 0.000 0.00 0 0 0 -CH3CH2OO + O <=> CH3CH2O + O2 1.600e+07 0.000 -145.00 0 0 0 -CH3CH2OO + OH <=> CH3CH2OH + O2 2.000e+09 -0.600 0.00 0 0 0 -CH3CH2OO + OH <=> CH3CH2O + HO2 4.000e+05 0.600 0.00 0 0 0 -CH3CH2OO + HO2 <=> CH3CH2OOH + O2 4.500e+05 0.000 -1391.00 0 0 0 -CH3CH2OO + CO <=> CH3CH2O + CO2 1.600e-01 2.180 17940.00 0 0 0 -CH3CH2OO + CH3 <=> CH3CH2O + CH3O 5.100e+06 0.000 -1411.00 0 0 0 -CH3CH2OO + CH4 <=> CH3CH2OOH + CH3 4.700e-02 2.500 21000.00 0 0 0 -CH3CH2OO + CH3OH <=> CH3CH2OOH + CH2OH 4.000e+07 0.000 19400.00 0 0 0 -CH3CH2OO + CH2O <=> CH3CH2OOH + HCO 4.100e-02 2.500 10206.00 0 0 0 -CH3CH2OO + C2H5 <=> CH3CH2O + CH3CH2O 5.100e+06 0.000 -1411.00 0 0 0 -CH3CH2OO + C2H6 <=> CH3CH2OOH + C2H5 8.600e-06 3.760 17200.00 0 0 0 -CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH3CO 2.400e+13 -2.200 14030.00 0 0 0 -CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH2CHO 2.300e+05 0.400 14864.00 0 0 0 -CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2 2.900e+05 -0.270 408.00 0 0 0 -CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2 4.300e+03 0.000 -850.00 0 0 0 -CH2CH2OOH <=> cC2H4O + OH 1.300e+10 0.720 15380.00 0 0 0 -CH2CH2OOH <=> CH3CH2OO 1.200e+07 1.040 17980.00 0 0 0 -CH2CH2OOH <=> C2H4 + HO2 1.300e+11 0.520 16150.00 0 0 0 -CH2CHOOH <=> CH2CHO + OH 2.200e+17 -0.420 44622.00 0 0 0 -CH2CHOOH + H <=> CH2CHOO + H2 4.300e+04 0.000 1860.00 0 0 0 -CH2CHOOH + H <=> CH2CHO + H2O 1.200e+04 0.000 1860.00 0 0 0 -CH2CHOOH + O <=> CH2CHOO + OH 8.700e+06 0.000 4750.00 0 0 0 -CH2CHOOH + OH <=> CH2CHOO + H2O 1.100e+06 0.000 -437.00 0 0 0 -CH2CHOOH + HO2 <=> CH2CHOO + H2O2 4.100e-02 2.500 10206.00 0 0 0 -CH2CHOO <=> C2H2 + HO2 9.600e+48 -8.868 110591.00 0 0 0 -CH2CHOO <=> CH2O + HCO 3.100e+47 -8.701 111046.00 0 0 0 -CH2CHOO + H <=> CH2CHO + OH 9.600e+07 0.000 0.00 0 0 0 -CH2CHOO + O <=> CH2CHO + O2 1.600e+07 0.000 -145.00 0 0 0 -CH2CHOO + OH <=> CH2CHOH + O2 2.000e+09 -0.600 0.00 0 0 0 -CH2CHOO + OH <=> CH2CHO + HO2 4.000e+05 0.600 0.00 0 0 0 -CH2CHOO + HO2 <=> CH2CHOOH + O2 4.500e+05 0.000 -1391.00 0 0 0 -CH2CHOO + CO <=> CH2CHO + CO2 1.600e-01 2.180 17940.00 0 0 0 -CH2CHOO + CH3 <=> CH2CHO + CH3O 5.100e+06 0.000 -1411.00 0 0 0 -CH2CHOO + CH4 <=> CH2CHOOH + CH3 4.700e-02 2.500 21000.00 0 0 0 -CH2CHOO + CH3OH <=> CH2CHOOH + CH2OH 4.000e+07 0.000 19400.00 0 0 0 -CH2CHOO + CH2O <=> CH2CHOOH + HCO 4.100e-02 2.500 10206.00 0 0 0 -CH2CHOO + C2H6 <=> CH2CHOOH + C2H5 8.600e-06 3.760 17200.00 0 0 0 -OCHCHO + H <=> CH2O + HCO 3.000e+07 0.000 0.00 0 0 0 -OCHCHO + OH <=> HCO + CO + H2O 6.600e+06 0.000 0.00 0 0 0 -C2H5 + HCO <=> C2H5CHO 1.800e+07 0.000 0.00 0 0 0 -C2H5 + CO <=> C2H5CO 1.500e+05 0.000 4800.00 0 0 0 -CH2CHO + CH3 <=> C2H5CHO 5.000e+07 0.000 0.00 0 0 0 -C2H5CHO + H <=> C2H5CO + H2 8.000e+07 0.000 0.00 0 0 0 -C2H5CHO + O <=> C2H5CO + OH 7.800e+06 0.000 1730.00 0 0 0 -C2H5CHO + OH <=> C2H5CO + H2O 1.200e+07 0.000 0.00 0 0 0 -C3H6 <=> C2H2 + CH4 3.500e+12 0.000 70000.00 0 0 0 -C3H6 <=> H2CCCH2 + H2 4.000e+13 0.000 80000.00 0 0 0 -C3H6 + H <=> C2H4 + CH3 7.200e+06 0.000 1302.00 0 0 0 -C3H6 + H <=> CH2CHCH2 + H2 1.700e-01 2.500 2492.00 0 0 0 -C3H6 + H <=> CH3CCH2 + H2 4.100e-01 2.500 9794.00 0 0 0 -C3H6 + H <=> CH3CHCH + H2 8.000e-01 2.500 12284.00 0 0 0 -C3H6 + O <=> C2H5 + HCO 1.600e+01 1.760 -1220.00 0 0 0 -C3H6 + O <=> CH2CHCH2 + OH 5.200e+05 0.700 5884.00 0 0 0 -C3H6 + O <=> CH3CHCH + OH 1.200e+05 0.700 8959.00 0 0 0 -C3H6 + O <=> CH3CCH2 + OH 6.000e+04 0.700 7632.00 0 0 0 -C3H6 + O <=> CH3CHCO + H + H 5.000e+01 1.760 76.00 0 0 0 -C3H6 + OH <=> CH2CHCH2 + H2O 3.100e+00 2.000 -298.00 0 0 0 -C3H6 + OH <=> CH3CCH2 + H2O 1.100e+00 2.000 1451.00 0 0 0 -C3H6 + OH <=> CH3CHCH + H2O 2.100e+00 2.000 2778.00 0 0 0 -C3H6 + HO2 <=> CH2CHCH2 + H2O2 9.600e-03 2.600 13910.00 0 0 0 -C3H6 + HCO <=> CH2CHCH2 + CH2O 1.100e+01 1.900 17010.00 0 0 0 -C3H6 + CH3 <=> CH2CHCH2 + CH4 2.200e-06 3.500 5675.00 0 0 0 -C3H6 + CH3 <=> CH3CCH2 + CH4 8.400e-07 3.500 11656.00 0 0 0 -C3H6 + CH3 <=> CH3CHCH + CH4 1.400e-06 3.500 12848.00 0 0 0 -CH3CHCH + H <=> C3H6 1.000e+08 0.000 0.00 0 0 0 -CH3CCH2 + H <=> C3H6 5.000e+07 0.000 0.00 0 0 0 -CH3CHCH + HO2 <=> C3H6 + O2 2.000e+06 0.000 0.00 0 0 0 -CH2CHCH2 + HO2 <=> C3H6 + O2 3.000e+06 0.000 0.00 0 0 0 -CH3CCH2 + HO2 <=> C3H6 + O2 1.000e+06 0.000 0.00 0 0 0 -CH2CHCH2 + CH2CHCH2 <=> C3H6 + H2CCCH2 1.000e+07 0.000 0.00 0 0 0 -C2H2 + CH3 <=> CH3CHCH 3.200e+29 -7.760 13300.00 0 0 0 -CH3CHCH + H <=> CH2CHCH2 + H 1.000e+08 0.000 0.00 0 0 0 -CH3CHCH + H <=> H3CCCH + H2 2.000e+07 0.000 0.00 0 0 0 -CH3CHCH + O <=> CH3CHCO + H 1.000e+08 0.000 0.00 0 0 0 -CH3CHCH + OH <=> H3CCCH + H2O 1.000e+07 0.000 0.00 0 0 0 -CH3CHCH + O2 <=> CH3CHO + HCO 1.200e+17 -3.290 3892.00 0 0 0 -CH3CHCH + O2 <=> CH3CHCO + H + O 1.600e+09 -0.780 3135.00 0 0 0 -C2H2 + CH3 <=> CH3CCH2 5.000e+16 -4.390 18850.00 0 0 0 -CH3CCH2 + H <=> CH2CHCH2 + H 1.000e+08 0.000 0.00 0 0 0 -CH3CCH2 + H <=> H3CCCH + H2 4.000e+07 0.000 0.00 0 0 0 -CH3CCH2 + O <=> CH2CO + CH3 1.000e+08 0.000 0.00 0 0 0 -CH3CCH2 + OH <=> H3CCCH + H2O 2.000e+07 0.000 0.00 0 0 0 -CH3CCH2 + O2 <=> CH3CO + CH2O 1.200e+16 -3.290 3892.00 0 0 0 -CH3CCH2 + CH3 <=> H3CCCH + CH4 1.000e+05 0.000 0.00 0 0 0 -C2H4 + CH2(S) <=> CH2CHCH2 + H 1.300e+08 0.000 0.00 0 0 0 -C2H3 + CH3 <=> CH2CHCH2 + H 4.700e-04 3.700 5677.00 0 0 0 -C2H2 + CH3 <=> CH2CHCH2 2.700e+47 -12.820 35730.00 0 0 0 -CH2CHCH2 + H <=> H2CCCH2 + H2 5.000e+07 0.000 0.00 0 0 0 -CH2CHCH2 + O <=> CH2CHCHO + H 1.800e+08 0.000 0.00 0 0 0 -CH2CHCH2 + OH <=> H2CCCH2 + H2O 1.000e+07 0.000 0.00 0 0 0 -CH2CHCH2 + HO2 <=> CH2CHCHO + H + OH 1.000e+07 0.000 0.00 0 0 0 -CH2CHCH2 + O2 <=> H2CCCH2 + HO2 5.000e+09 -1.400 22428.00 0 0 0 -CH2CHCH2 + O2 <=> CH2CHO + CH2O 1.100e+04 0.340 12840.00 0 0 0 -CH2CHCH2 + O2 <=> C2H2 + CH2O + OH 2.800e+19 -4.800 15468.00 0 0 0 -CH2CHCH2 + O2 <=> CH2CHCHO + OH 1.800e+07 -0.410 22860.00 0 0 0 -CH2CHCH2 + CH3 <=> H2CCCH2 + CH4 3.000e+06 -0.300 -131.00 0 0 0 -C2H3 + CH2 <=> H2CCCH2 + H 3.000e+07 0.000 0.00 0 0 0 -C2H2 + CH3 <=> H2CCCH2 + H 5.100e+03 0.860 22153.00 0 0 0 -H2CCCH2 <=> H3CCCH 2.200e+14 0.000 68100.00 0 0 0 -H2CCCH2 + H <=> H3CCCH + H 1.000e+07 0.000 5000.00 0 0 0 -H2CCCH2 + H <=> H2CCCH + H2 3.000e+01 2.000 5000.00 0 0 0 -H2CCCH2 + H <=> CH3CHCH 1.100e+24 -6.520 15200.00 0 0 0 -H2CCCH2 + H <=> CH3CCH2 9.200e+32 -8.650 7000.00 0 0 0 -H2CCCH2 + H <=> CH2CHCH2 9.600e+55 -14.670 26000.00 0 0 0 -H2CCCH2 + O <=> C2H4 + CO 2.000e+01 1.800 1000.00 0 0 0 -H2CCCH2 + OH <=> H2CCCH + H2O 2.000e+01 2.000 1000.00 0 0 0 -H2CCCH2 + CH3 <=> H2CCCH + CH4 1.300e+06 0.000 7700.00 0 0 0 -H2CCCH2 + C2H <=> C2H2 + H2CCCH 1.000e+07 0.000 0.00 0 0 0 -C2H2 + CH3 <=> H3CCCH + H 2.600e+03 1.100 13644.00 0 0 0 -H3CCCH + H <=> H2CCCH + H2 3.000e+01 2.000 5000.00 0 0 0 -H3CCCH + O <=> HCCO + CH3 2.000e+07 0.000 2250.00 0 0 0 -H3CCCH + O <=> C2H4 + CO 5.800e+06 0.000 2250.00 0 0 0 -H3CCCH + OH <=> H2CCCH + H2O 2.000e+01 2.000 1000.00 0 0 0 -H3CCCH + O2 <=> CH3 + HCO + CO 4.000e+08 0.000 41900.00 0 0 0 -H3CCCH + CH3 <=> H2CCCH + CH4 1.800e+06 0.000 7700.00 0 0 0 -H3CCCH + C2H <=> C2H2 + H2CCCH 1.000e+07 0.000 0.00 0 0 0 -C2H2 + CH2 <=> H2CCCH + H 1.200e+07 0.000 6621.00 0 0 0 -C2H2 + CH2(S) <=> H2CCCH + H 1.800e+08 0.000 0.00 0 0 0 -C2H2 + HCCO <=> H2CCCH + CO 1.000e+05 0.000 3000.00 0 0 0 -C2H3 + C2H3 <=> H2CCCH + CH3 1.800e+07 0.000 0.00 0 0 0 -H2CCCH <=> C3H2 + H 5.200e+12 0.000 78447.00 0 0 0 -H2CCCH + H <=> C3H2 + H2 5.000e+07 0.000 1000.00 0 0 0 -H2CCCH + O <=> CH2O + C2H 1.400e+08 0.000 0.00 0 0 0 -H2CCCH + OH <=> C3H2 + H2O 2.000e+07 0.000 0.00 0 0 0 -H2CCCH + OH <=> CH2O + C2H2 2.000e+07 0.000 0.00 0 0 0 -H2CCCH + OH <=> C2H3 + HCO 2.000e+07 0.000 0.00 0 0 0 -H2CCCH + HO2 <=> H2CCCH2 + O2 3.000e+05 0.000 0.00 0 0 0 -H2CCCH + HO2 <=> H3CCCH + O2 3.000e+05 0.000 0.00 0 0 0 -H2CCCH + O2 <=> CH2CO + HCO 1.700e-01 1.700 1500.00 0 0 0 -H2CCCH + HCO <=> H2CCCH2 + CO 2.500e+07 0.000 0.00 0 0 0 -H2CCCH + HCO <=> H3CCCH + CO 2.500e+07 0.000 0.00 0 0 0 -C3H2 + O <=> C2H2 + CO 1.000e+08 0.000 0.00 0 0 0 -C3H2 + OH <=> C2H2 + HCO 5.000e+07 0.000 0.00 0 0 0 -C3H2 + O2 <=> HCCO + CO + H 2.000e+06 0.000 1000.00 0 0 0 +Reactions: + + + +// Glarborg, +// +// ***************************************************************************** +// H2/O2 subset * +// ***************************************************************************** +// + + H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 + + H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 + H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 + + O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 + DUPLICATE + O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 + DUPLICATE + + OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 + + + OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 + H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 + HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 + HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 + HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 + +// These three add up to give Glarborg's preferred rate, but the third of them +// has a negative A which RMG does not like: + // HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 + // // DUPLICATE + // HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + // // DUPLICATE + // HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 + // // DUPLICATE +// Instead here is a rate from Baulch et al JPCRF 1994 as reported by +// http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 +// although the valid temperature range is not very large... + HO2 + OH = H2O + O2 2.89E13 0.000 -497 *1.58 0.0 0.0 + + HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 + DUPLICATE + HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 + DUPLICATE + + H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 + H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 + H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 + + H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 + DUPLICATE + H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 + DUPLICATE + +// +// ***************************************************************************** +// CO/CO2 subset * +// ***************************************************************************** +// + + CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 + CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 + + +//CO + OH = CO2 + H well-skipping reaction - does not occur in high pressure limit + +// Glarborg's 2000 bar rate: + CO + OH = HOCO 5.5E44 -11.000 7948 0.0 0.0 0.0 + DUPLICATE + CO + OH = HOCO 2.7E67 -17.000 22851 0.0 0.0 0.0 + DUPLICATE + CO + OH = HOCO 1.0E74 -18.000 37157 0.0 0.0 0.0 + DUPLICATE + // Glarborg's 100 bar rate: + HOCO = CO2 + H 2.8E58 -15.000 46500 0.0 0.0 0.0 + DUPLICATE + HOCO = CO2 + H 2.0E71 -18.000 60000 0.0 0.0 0.0 + DUPLICATE + + HOCO + OH = CO2 + H2O 4.6E12 0.000 -89 0.0 0.0 0.0 + DUPLICATE + HOCO + OH = CO2 + H2O 9.5E06 2.000 -89 0.0 0.0 0.0 + DUPLICATE + + HOCO + OH = CO + H2O2 1.0E13 0.000 0 0.0 0.0 0.0 + HOCO + O2 = CO2 + HO2 9.9E11 0.000 0 0.0 0.0 0.0 +// +// ***************************************************************************** +// CH2O subset * +// ***************************************************************************** +// + + CH2O + H = HCO + H2 4.1E08 1.470 2444 0.0 0.0 0.0 + CH2O + O = HCO + OH 4.2E11 0.570 2760 0.0 0.0 0.0 + CH2O + O2 = HCO + HO2 2.4E05 2.500 36461 0.0 0.0 0.0 + +//SCRATCH: RMG doesn't like this rate; cfg replaced it with baulch + CH2O + OH = HCO + H2O 7.8E07 1.630 -1055 0.0 0.0 0.0 +//CH2O + OH = HCO + H2O 4.9E12 0.0 -79.5 0.0 0.0 0.0 + CH2O + HO2 = HCO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + CH2O + CH3 = HCO + CH4 3.2E01 3.360 4310 0.0 0.0 0.0 + +// 100 bar + HCO = H + CO 5.3E13 -0.865 16755 0.0 0.0 0.0 + + HCO + H = CO + H2 1.1E14 0.000 0 0.0 0.0 0.0 + HCO + O = CO + OH 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + O = CO2 + H 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + OH = CO + H2O 1.1E14 0.000 0 0.0 0.0 0.0 + HCO + O2 = CO + HO2 3.4E12 0.000 0 0.0 0.0 0.0 + HCO + HO2 = CO2 + OH + H 3.0E13 0.000 0 0.0 0.0 0.0 + HCO + HCO = CO + CH2O 2.7E13 0.000 0 0.0 0.0 0.0 + +// +// ***************************************************************************** +// CH4 subset * +// ***************************************************************************** +// + + CH4 + H = CH3 + H2 4.1E03 3.156 8755 0.0 0.0 0.0 + CH4 + O = CH3 + OH 4.4E05 2.500 6577 0.0 0.0 0.0 + CH4 + OH = CH3 + H2O 1.0E06 2.182 2506 0.0 0.0 0.0 + CH4 + HO2 = CH3 + H2O2 4.7E04 2.500 21000 0.0 0.0 0.0 +//CH4 + O2 = CH3 + HO2 see reverse + CH4 + CH2 = CH3 + CH3 4.3E12 0.000 10030 0.0 0.0 0.0 + CH4 + CH2(S) = CH3 + CH3 4.3E13 0.000 0 0.0 0.0 0.0 + + + CH3 + H = CH2 + H2 9.0E13 0.000 15100 0.0 0.0 0.0 + CH2(S) + H2 = CH3 + H 7.2E13 0.000 0 0.0 0.0 0.0 + CH3 + O = CH2O + H 6.9E13 0.000 0 0.0 0.0 0.0 + CH3 + O = H2 + CO + H 1.5E13 0.000 0 0.0 0.0 0.0 + CH3 + OH = CH2 + H2O 1.1E03 3.000 2780 0.0 0.0 0.0 + CH2(S) + H2O = CH3 + OH 3.0E15 -0.600 0 0.0 0.0 0.0 + + + CH3 + HO2 = CH4 + O2 1.2E05 2.228 -3020 0.0 0.0 0.0 +// RMG dislikes! replaced with Jasper +//CH3 + HO2 = CH4 + O2 2.5E08 1.250 -1630 0.0 0.0 0.0 +//CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 + +// replace with Jasper +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 +// CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 + CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 + CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 + +// fit to FER/TRO06 (100bar) + CH3 + O2 = CH3OO 1.1E19 -2.300 1800 0.0 0.0 0.0 + DUPLICATE + CH3 + O2 = CH3OO 4.1E30 -5.700 8750 0.0 0.0 0.0 + DUPLICATE + + + CH3 + HCO = CH4 + CO 2.8E13 0.000 0 0.0 0.0 0.0 + CH3 + CH3 = C2H5 + H 5.4E13 0.000 16055 0.0 0.0 0.0 + + +// CH2 + H = CH + H2 1.0E18 -1.560 0 0.0 0.0 0.0 + CH2 + O = CO + H + H 5.0E13 0.000 0 0.0 0.0 0.0 + CH2 + O = CO + H2 3.0E13 0.000 0 0.0 0.0 0.0 + CH2 + OH = CH2O + H 3.0E13 0.000 0 0.0 0.0 0.0 +// CH2 + OH = CH + H2O 1.1E07 2.000 3000 0.0 0.0 0.0 + CH2 + O2 = CO + H2O 2.2E22 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO2 + H + H 3.3E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CH2O + O 3.3E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO2 + H2 2.6E21 -3.300 2867 0.0 0.0 0.0 + CH2 + O2 = CO + OH + H 1.6E21 -3.300 2867 0.0 0.0 0.0 + CH2 + CO2 = CO + CH2O 1.0E11 0.000 1000 0.0 0.0 0.0 + + + CH2(S) + H = CH2 + H 2.0E14 0.000 0 0.0 0.0 0.0 +// CH2(S) + H = CH + H2 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + O = CO + H + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + OH = CH2O + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + O2 = CO + OH + H 7.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + H2O = CH2 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + CO2 = CH2O + CO 1.1E13 0.000 0 0.0 0.0 0.0 +// CH + H = C + H2 1.5E14 0.000 0 0.0 0.0 0.0 +// CH + O = CO + H 5.7E13 0.000 0 0.0 0.0 0.0 +// CH + OH = HCO + H 3.0E13 0.000 0 0.0 0.0 0.0 +// CH + OH = C + H2O 4.0E07 2.000 3000 0.0 0.0 0.0 +// CH + O2 = HCO + O 3.3E13 0.000 0 0.0 0.0 0.0 +// CH + H2O = CH2O + H 5.7E12 0.000 -755 0.0 0.0 0.0 +// CH + CO2 = HCO + CO 8.8E06 1.750 -1040 0.0 0.0 0.0 +// C + OH = CO + H 5.0E13 0.000 0 0.0 0.0 0.0 +// C + O2 = CO + O 2.0E13 0.000 0 0.0 0.0 0.0 + + + CH3OH + H = CH2OH + H2 2.9E09 1.240 4491 0.0 0.0 0.0 + CH3OH + H = CH3O + H2 5.1E08 1.240 4491 0.0 0.0 0.0 + CH3OH + O = CH2OH + OH 2.1E13 0.000 5305 0.0 0.0 0.0 + CH3OH + O = CH3O + OH 3.7E12 0.000 5305 0.0 0.0 0.0 + CH3OH + OH = CH2OH + H2O 1.5E08 1.4434 113 0.0 0.0 0.0 + CH3OH + OH = CH3O + H2O 2.7E07 1.4434 113 0.0 0.0 0.0 + CH3OH + HO2 = CH2OH + H2O2 2.0E13 0.000 15000 0.0 0.0 0.0 + CH3OH + O2 = CH2OH + HO2 6.0E13 0.000 46600 0.0 0.0 0.0 + CH3OH + O2 = CH3O + HO2 6.0E13 0.000 54800 0.0 0.0 0.0 + + + CH2OH + H = CH2O + H2 1.4E13 0.000 0 0.0 0.0 0.0 + CH2OH + H = CH3 + OH 6.0E12 0.000 0 0.0 0.0 0.0 + + + CH2OH + O = CH2O + OH 6.6E13 0.000 -693 0.0 0.0 0.0 + CH2OH + OH = CH2O + H2O 2.4E13 0.000 0 0.0 0.0 0.0 + CH2OH + HO2 = CH2O + H2O2 1.2E13 0.000 0 0.0 0.0 0.0 + + CH2OH + O2 = CH2O + HO2 7.2E13 0.000 3736 0.0 0.0 0.0 + DUPLICATE + CH2OH + O2 = CH2O + HO2 2.9E16 -1.500 0 0.0 0.0 0.0 + DUPLICATE + + CH2OH + HCO = CH3OH + CO 1.0E13 0.000 0 0.0 0.0 0.0 + CH2OH + HCO = CH2O + CH2O 1.5E13 0.000 0 0.0 0.0 0.0 + CH2OH + CH2O = CH3OH + HCO 5.5E03 2.810 5862 0.0 0.0 0.0 + CH2OH + CH2OH = CH3OH + CH2O 4.8E12 0.000 0 0.0 0.0 0.0 + CH2OH + CH3O = CH3OH + CH2O 2.4E12 0.000 0 0.0 0.0 0.0 + CH2OH + CH4 = CH3OH + CH3 2.2E01 3.100 16227 0.0 0.0 0.0 + + + CH3O + H = CH2O + H2 5.3E13 0.000 745 0.0 0.0 0.0 + CH3O + H = CH3 + OH 4.6E12 0.000 745 0.0 0.0 0.0 + + + CH3O + O = CH2O + OH 3.8E12 0.000 0 0.0 0.0 0.0 + CH3O + OH = CH2O + H2O 1.8E13 0.000 0 0.0 0.0 0.0 + CH3O + HO2 = CH2O + H2O2 3.0E11 0.000 0 0.0 0.0 0.0 + CH3O + O2 = CH2O + HO2 2.2E10 0.000 1749 0.0 0.0 0.0 + CH3O + CO = CH3 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 + CH3O + CH3 = CH2O + CH4 2.4E13 0.000 0 0.0 0.0 0.0 + CH3O + CH4 = CH3OH + CH3 1.3E14 0.000 15073 0.0 0.0 0.0 + CH3O + CH2O = CH3OH + HCO 1.0E11 0.000 2981 0.0 0.0 0.0 + + CH3O + CH3O = CH3OH + CH2O 6.0E13 0.000 0 0.0 0.0 0.0 + +// (high P limit) + CH3OOH = CH3O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + + + CH3OOH + H = CH2O + OH + H2 5.4E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + H = CH3OO + H2 5.4E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + H = CH3O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + O = CH2O + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 + CH3OOH + O = CH3OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 + CH3OOH + OH = CH3OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 + CH3OOH + OH = CH2O + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 + CH3OOH + HO2 = CH3OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + + CH3OO + H = CH3O + OH 1.0E14 0.000 0 0.0 0.0 0.0 + CH3OO + O = CH3O + O2 1.6E13 0.000 -445 0.0 0.0 0.0 + CH3OO + OH = CH3OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + CH3OO + OH = CH3O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 + CH3OO + HO2 = CH3OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 + CH3OO + CH3 = CH3O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH3OO + CH4 = CH3OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 + CH3OO + HCO = CH3O + H + CO2 3.0E13 0.000 0 0.0 0.0 0.0 + CH3OO + CO = CH3O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 + CH3OO + CH2O = CH3OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 + CH3OO + CH3O = CH2O + CH3OOH 3.0E11 0.000 0 0.0 0.0 0.0 + CH3OO + CH3OH = CH3OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 + CH3OO + CH3OO = CH3O + CH3O + O2 1.1E18 -2.400 1800 0.0 0.0 0.0 + DUPLICATE + CH3OO + CH3OO = CH3O + CH3O + O2 7.0E10 0.000 800 0.0 0.0 0.0 + DUPLICATE + + CH3OO + CH3OO = CH3OH + CH2O + O2 2.0E11 -0.550 -1600 0.0 0.0 0.0 + CH3OO + C2H5 = CH3O + CH3CH2O 5.1E12 0.000 -1410 0.0 0.0 0.0 + CH3OO + C2H6 = CH3OOH + C2H5 1.9E01 3.640 17100 0.0 0.0 0.0 + +// Since CFG converted all CH2OOH into CH2O + OH, this reaction is redundant. +// 100 atm +//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// C2 subset * +// ***************************************************************************** +// + + C2H6 + H = C2H5 + H2 9.8E13 0.000 9220 0.0 0.0 0.0 + C2H6 + O = C2H5 + OH 1.1E-07 6.500 274 0.0 0.0 0.0 + C2H6 + OH = C2H5 + H2O 9.2E06 2.000 990 0.0 0.0 0.0 + C2H6 + HO2 = C2H5 + H2O2 1.1E05 2.500 16850 0.0 0.0 0.0 + C2H6 + O2 = C2H5 + HO2 7.3E05 2.500 49160 0.0 0.0 0.0 + + C2H6 + CH3 = C2H5 + CH4 5.6E10 0.000 9418 0.0 0.0 0.0 + DUPLICATE + C2H6 + CH3 = C2H5 + CH4 8.4E14 0.000 22250 0.0 0.0 0.0 + DUPLICATE + + C2H6 + CH2(S) = C2H5 + CH3 1.2E14 0.000 0 0.0 0.0 0.0 + + C2H5 + O = CH3 + CH2O 4.2E13 0.000 0 0.0 0.0 0.0 + C2H5 + O = CH3CHO + H 5.3E13 0.000 0 0.0 0.0 0.0 + C2H5 + O = C2H4 + OH 3.1E13 0.000 0 0.0 0.0 0.0 + C2H5 + OH = C2H4 + H2O 2.4E13 0.000 0 0.0 0.0 0.0 + C2H5 + HO2 = CH3CH2O + OH 3.1E13 0.000 0 0.0 0.0 0.0 + + C2H5 + O2 = C2H4 + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 + + C2H5 + CH2O = C2H6 + HCO 5.5E03 2.810 5860 0.0 0.0 0.0 + C2H5 + HCO = C2H6 + CO 4.3E13 0.000 0 0.0 0.0 0.0 +//C2H5 + HCO = C2H6 + CO 1.2E14 0.000 0 0.0 0.0 0.0 + C2H5 + CH3 = C2H4 + CH4 9.0E11 0.000 0 0.0 0.0 0.0 + C2H5 + C2H5 = C2H6 + C2H4 1.5E12 0.000 0 0.0 0.0 0.0 + + C2H4 + H = C2H3 + H2 2.4E02 3.620 11266 0.0 0.0 0.0 +// CH4 + CH = C2H4 + H 3.0E13 0.000 -400 0.0 0.0 0.0 + CH3 + CH2 = C2H4 + H 4.2E13 0.000 0 0.0 0.0 0.0 + CH3 + CH2(S) = C2H4 + H 2.0E13 0.000 0 0.0 0.0 0.0 + + C2H4 + O = CH3 + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 + DUPLICATE + C2H4 + O = CH3 + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 + DUPLICATE + + C2H4 + O = CH2CHO + H 1.7E12 0.000 1494 0.0 0.0 0.0 + DUPLICATE + C2H4 + O = CH2CHO + H 2.8E13 0.000 6855 0.0 0.0 0.0 + DUPLICATE + +// RMG doesn't like this rate; I replaced it with NIST +// C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 +C2H4 + OH = C2H3 + H2O 5.4E07 1.8 4166 0.0 0.0 0.0 + +// 100 atm + C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 + +// 100 atm + C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 + +// 100 atm + C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 + + +// 100 atm + C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 + DUPLICATE + C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 + DUPLICATE + + C2H4 + HO2 = cC2H4O + OH 2.2E12 0.000 17200 0.0 0.0 0.0 + C2H4 + O2 = C2H3 + HO2 7.1E13 0.000 60010 0.0 0.0 0.0 + C2H4 + CH3 = C2H3 + CH4 6.0E07 1.560 16630 0.0 0.0 0.0 + + C2H3 + H = C2H2 + H2 4.5E13 0.000 0 0.0 0.0 0.0 +// CH3 + CH = C2H3 + H 3.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + O = CH2CO + H 3.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + OH = C2H2 + H2O 2.0E13 0.000 0 0.0 0.0 0.0 + + C2H3 + HO2 = CH2CHO + OH 3.0E13 0.000 0 0.0 0.0 0.0 +// PM 60 bar +// RMG dislikes; cfg replaced w mclin +// C2H3 + O2 = CH2CHOO 1.1E12 0.000 -1680 0.0 0.0 0.0 +// C.F.Goldsmith replaced the above rate expression from Glarborg with the following rate expression from +// A. M. Mebel, E. W. G. Diau, M. C. Lin, and K. Morokuma J. Am. Chem. Soc. 1996, 118, 9759-9771 http://dx.doi.org/10.1021/ja961476e + C2H3 + O2 = CH2CHOO 3.0E36 -8.0 5680 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH2O + HCO 6.3E12 0.000 3130 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH2CHO + O 4.8E12 0.000 4800 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = C2H2 + HO2 7.6E11 0.000 7930 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH3O + CO 2.8E11 0.000 3130 0.0 0.0 0.0 +// PM 60 bar + C2H3 + O2 = CH3 + CO2 1.3E10 0.000 3130 0.0 0.0 0.0 + + + C2H3 + CH2O = C2H4 + HCO 5.4E03 2.810 5860 0.0 0.0 0.0 + C2H3 + HCO = C2H4 + CO 9.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + CH3 = C2H2 + CH4 2.1E13 0.000 0 0.0 0.0 0.0 +// C2H3 + CH = CH2 + C2H2 5.0E13 0.000 0 0.0 0.0 0.0 + C2H3 + C2H3 = C2H4 + C2H2 1.5E13 0.000 0 0.0 0.0 0.0 + C2H3 + C2H = C2H2 + C2H2 3.0E13 0.000 0 0.0 0.0 0.0 + +// CH3 + C = C2H2 + H 5.0E13 0.000 0 0.0 0.0 0.0 +// CH2 + CH = C2H2 + H 4.0E13 0.000 0 0.0 0.0 0.0 + CH2 + CH2 = C2H2 + H + H 3.2E13 0.000 0 0.0 0.0 0.0 +//CH2 + CH2 = C2H2 + H + H 4.0E13 0.000 0 0.0 0.0 0.0 + + C2H2 + O = HCCO + H 1.4E07 2.000 1900 0.0 0.0 0.0 + C2H2 + O = CH2 + CO 6.1E06 2.000 1900 0.0 0.0 0.0 + C2H2 + O = C2H + OH 3.2E15 -0.600 15000 0.0 0.0 0.0 + +// 100 atm + C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 + + +// 100 atm + C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 + + +// >>100 atm + C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 + DUPLICATE + C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 + DUPLICATE + +// 100 atm + C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 + + C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 + C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 + C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 + C2H2 + CH2(S) = C2H2 + CH2 4.0E13 0.000 0 0.0 0.0 0.0 + + H2CC = C2H2 1.0E07 0.000 0 0.0 0.0 0.0 + H2CC + H = C2H2 + H 1.0E14 0.000 0 0.0 0.0 0.0 + H2CC + OH = CH2CO + H 2.0E13 0.000 0 0.0 0.0 0.0 + H2CC + O2 = CH2 + CO2 1.0E13 0.000 0 0.0 0.0 0.0 + + C2 + H2 = C2H + H 4.0E05 2.40 1000 0.0 0.0 0.0 +// CH2 + C = C2H + H 5.0E13 0.000 0 0.0 0.0 0.0 +// C2H + O = CH + CO 5.0E13 0.000 0 0.0 0.0 0.0 + C2H + OH = HCCO + H 2.0E13 0.000 0 0.0 0.0 0.0 + C2H + OH = C2 + H2O 4.0E07 2.000 8000 0.0 0.0 0.0 + C2H + H2 = C2H2 + H 4.1E05 2.390 864 0.0 0.0 0.0 + C2H + O2 = CO + CO + H 4.7E13 -0.16 0 0.0 0.0 0.0 + C2H + CH4 = CH3 + C2H2 7.2E12 0.000 976 0.0 0.0 0.0 + + +// C2 + O = C + CO 1.0E14 0.000 0 0.0 0.0 0.0 + C2 + OH = C2O + H 5.0E13 0.000 0 0.0 0.0 0.0 + C2 + O2 = CO + CO 9.0E12 0.000 980 0.0 0.0 0.0 + + + CH3CH2OH + H = CH3CHOH + H2 2.6E07 1.650 2827 0.0 0.0 0.0 + CH3CH2OH + H = CH2CH2OH + H2 1.2E07 1.800 5098 0.0 0.0 0.0 + CH3CH2OH + H = CH3CH2O + H2 1.5E07 1.650 3038 0.0 0.0 0.0 + CH3CH2OH + O = CH3CHOH + OH 1.9E07 1.850 1824 0.0 0.0 0.0 + CH3CH2OH + O = CH2CH2OH + OH 9.4E07 1.700 5459 0.0 0.0 0.0 + CH3CH2OH + O = CH3CH2O + OH 1.6E07 2.000 4448 0.0 0.0 0.0 + CH3CH2OH + OH = CH3CHOH + H2O 4.6E11 0.150 0 0.0 0.0 0.0 + CH3CH2OH + OH = CH2CH2OH + H2O 1.7E11 0.270 600 0.0 0.0 0.0 + CH3CH2OH + OH = CH3CH2O + H2O 7.5E11 0.300 1634 0.0 0.0 0.0 + CH3CH2OH + HO2 = CH3CHOH + H2O2 8.2E03 2.550 10750 0.0 0.0 0.0 + CH3CH2OH + HO2 = CH2CH2OH + H2O2 1.2E04 2.550 15750 0.0 0.0 0.0 + CH3CH2OH + HO2 = CH3CH2O + H2O2 2.5E12 0.000 24000 0.0 0.0 0.0 + CH3CH2OH + CH3 = CH3CHOH + CH4 7.3E02 2.990 7948 0.0 0.0 0.0 + CH3CH2OH + CH3 = CH2CH2OH + CH4 2.2E02 3.180 9622 0.0 0.0 0.0 + CH3CH2OH + CH3 = CH3CH2O + CH4 1.5E02 2.990 7649 0.0 0.0 0.0 + + CH3CHOH + O = CH3CHO + OH 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CHOH + H = CH2OH + CH3 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CHOH + H = C2H4 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CHOH + OH = CH3CHO + H2O 5.0E12 0.000 0 0.0 0.0 0.0 + CH3CHOH + HO2 = CH3CHO + OH + OH 4.0E13 0.000 0 0.0 0.0 0.0 + + CH3CHOH + O2 = CH3CHO + HO2 8.4E15 -1.200 0 0.0 0.0 0.0 + DUPLICATE + CH3CHOH + O2 = CH3CHO + HO2 4.8E14 0.000 5017 0.0 0.0 0.0 + DUPLICATE + + CH2CH2OH = CH2CHOH + H 2.2E05 2.840 32920 0.0 0.0 0.0 + CH3CH2O = CH2CH2OH 2.8E-29 11.900 4450 0.0 0.0 0.0 + CH2CH2OH + H = CH3 + CH2OH 1.0E14 0.000 0 0.0 0.0 0.0 + + CH2CH2OH + O = CH2O + CH2OH 4.0E13 0.000 0 0.0 0.0 0.0 +//CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + CH2CH2OH + OH = CH2CHOH + H2O 2.4E13 0.000 0 0.0 0.0 0.0 +//CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 + CH2CH2OH + HO2 = CH3CH2OH + O2 1.0E12 0.000 0 0.0 0.0 0.0 + CH2CH2OH + HO2 => CH2OH + CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 +//CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 + CH2CH2OH + O2 = CH2CHOH + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 + + CH3CH2O = CH3CHO + H 1.3E13 0.000 20060 0.0 0.0 0.0 + CH3CH2O + H = CH3CHO + H2 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CH2O + OH = CH3CHO + H2O 3.0E13 0.000 0 0.0 0.0 0.0 + CH3CH2O + O2 = CH3CHO + HO2 1.5E10 0.000 645 0.0 0.0 0.0 + CH3CH2O + CO = C2H5 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 + + + CH3CHO + H = CH3CO + H2 4.7E13 -0.350 3000 0.0 0.0 0.0 + CH3CHO + H = CH2CHO + H2 1.9E12 0.400 5359 0.0 0.0 0.0 + CH3CHO + O = CH3CO + OH 1.8E18 -1.900 2975 0.0 0.0 0.0 + CH3CHO + O = CH2CHO + OH 3.7E13 -0.200 3556 0.0 0.0 0.0 + CH3CHO + OH = CH3CO + H2O 2.4E11 0.300 -1000 0.0 0.0 0.0 + CH3CHO + OH = CH2CHO + H2O 3.0E13 -0.600 800 0.0 0.0 0.0 + CH3CHO + HO2 = CH3CO + H2O2 2.4E19 -2.200 14030 0.0 0.0 0.0 + CH3CHO + HO2 = CH2CHO + H2O2 2.3E11 0.400 14864 0.0 0.0 0.0 + CH3CHO + O2 = CH3CO + HO2 1.2E05 2.500 37554 0.0 0.0 0.0 + CH3CHO + CH3 = CH3CO + CH4 3.9E-07 5.800 2200 0.0 0.0 0.0 + CH3CHO + CH3 = CH2CHO + CH4 2.5E01 3.150 5727 0.0 0.0 0.0 + + cC2H4O = CH2CHO + H 1.8E13 0.200 71780 0.0 0.0 0.0 + cC2H4O = CH3 + HCO 5.6E13 0.400 61880 0.0 0.0 0.0 + cC2H4O = CH3CO + H 2.4E13 0.250 65310 0.0 0.0 0.0 + cC2H4O = CH2CO + H2 3.6E12 -0.200 63030 0.0 0.0 0.0 + cC2H4O = CH3CHO 3.2E12 -0.750 46424 0.0 0.0 0.0 + cC2H4O = C2H2 + H2O 7.6E12 0.060 69530 0.0 0.0 0.0 +//cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 + cC2H4O + H = cC2H3O + H2 2.0E13 0.000 8310 0.0 0.0 0.0 + cC2H4O + H = C2H3 + H2O 5.0E09 0.000 5000 0.0 0.0 0.0 + cC2H4O + H = C2H4 + OH 9.5E10 0.000 5000 0.0 0.0 0.0 + cC2H4O + O = cC2H3O + OH 1.9E12 0.000 5250 0.0 0.0 0.0 + cC2H4O + OH = cC2H3O + H2O 1.8E13 0.000 3610 0.0 0.0 0.0 + cC2H4O + HO2 = cC2H3O + H2O2 4.0E12 0.000 17000 0.0 0.0 0.0 + cC2H4O + O2 = cC2H3O + HO2 4.0E13 0.000 61500 0.0 0.0 0.0 + cC2H4O + CH3 = cC2H3O + CH4 1.1E12 0.000 11830 0.0 0.0 0.0 + + CH2CHOH + H = CHCHOH + H2 2.4E02 3.630 11266 0.0 0.0 0.0 + CH2CHOH + H = CH2CHO + H2 1.5E07 1.700 3000 0.0 0.0 0.0 + + CH2CHOH + O = CH2OH + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 + DUPLICATE + CH2CHOH + O = CH2OH + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 + DUPLICATE + + CH2CHOH + O = CH2CHO + OH 1.6E07 2.000 4400 0.0 0.0 0.0 + CH2CHOH + OH = CHCHOH + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 + CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 + CH2CHOH + O2 => CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 + + +// 100 atm + CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 + + CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 + CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 +//#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 0.0 0.0 0.0 + + cC2H3O = CH2CHO 8.7E31 -6.900 14994 0.0 0.0 0.0 + cC2H3O = CH2CO + H 5.0E13 0.000 14863 0.0 0.0 0.0 + cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 + +// (high-PL) + CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 + +// (high-PL) + CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 + + CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 + CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + O = CH2CO + OH 5.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 + CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 + +// 100 atm + CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 + +//#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 + CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 + CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 + CH2CHO + HO2 = CH3CHO + O2 3.0E12 -0.500 0 0.0 0.0 0.0 + CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 +// CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 + +// (high-PL) + CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 + + CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 + CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 + CH3CO + H = CH2CO + H2 1.2E13 0.000 0 0.0 0.0 0.0 + CH3CO + O = CH3 + CO2 1.6E14 0.000 0 0.0 0.0 0.0 + CH3CO + O = CH2CO + OH 5.3E13 0.000 0 0.0 0.0 0.0 + CH3CO + OH = CH2CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 + CH3CO + CH3OO = CH3 + CO2 + CH3O 2.4E13 0.000 0 0.0 0.0 0.0 + CH3CO + CH3 = C2H6 + CO 3.3E13 0.000 0 0.0 0.0 0.0 + CH3CO + CH3 = CH2CO + CH4 5.3E13 0.000 0 0.0 0.0 0.0 + CH3CO + O2 = CH2O + CO + OH 1.9E12 0.000 0 0.0 0.0 0.0 + + CH2CO + H = CH3 + CO 3.3E10 0.851 2840 0.0 0.0 0.0 + CH2CO + H = HCCO + H2 3.0E07 2.000 10000 0.0 0.0 0.0 +// CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 + CH2CO + O = CO2 + CH2 1.8E12 0.000 1350 0.0 0.0 0.0 + CH2CO + O = HCCO + OH 2.0E07 2.000 10000 0.0 0.0 0.0 + CH2CO + OH = CH2OH + CO 1.0E12 0.000 -1013 0.0 0.0 0.0 + CH2CO + OH = CH3 + CO2 6.7E11 0.000 -1013 0.0 0.0 0.0 + CH2CO + OH = HCCO + H2O 1.0E07 2.000 3000 0.0 0.0 0.0 + CH2CO + CH2(S) = C2H4 + CO 1.6E14 0.000 0 0.0 0.0 0.0 + + HCCOH + H = HCCO + H2 3.0E07 2.000 1000 0.0 0.0 0.0 + HCCOH + O = HCCO + OH 2.0E07 2.000 1900 0.0 0.0 0.0 + HCCOH + OH = HCCO + H2O 1.0E07 2.000 1000 0.0 0.0 0.0 + + + HCCO + H = CH2(S) + CO 1.5E14 0.000 0 0.0 0.0 0.0 + HCCO + O = CO + CO + H 1.0E14 0.000 0 0.0 0.0 0.0 + HCCO + OH = HCO + HCO 1.0E13 0.000 0 0.0 0.0 0.0 + HCCO + OH = C2O + H2O 6.0E13 0.000 0 0.0 0.0 0.0 + HCCO + O2 = CO2 + CO + H 4.9E12 -0.142 1150 0.0 0.0 0.0 + HCCO + O2 = CO + CO + OH 1.6E11 -0.020 1020 0.0 0.0 0.0 + HCCO + O2 = HCO + CO + O 2.2E02 2.690 3540 0.0 0.0 0.0 + HCCO + CH2 = C2H3 + CO 3.0E13 0.000 0 0.0 0.0 0.0 +// HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 + HCCO + HCCO = C2H2 + CO + CO 1.0E13 0.000 0 0.0 0.0 0.0 + + + +// C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 + C2O + O = CO + CO 5.2E13 0.000 0 0.0 0.0 0.0 + C2O + OH = CO + CO + H 2.0E13 0.000 0 0.0 0.0 0.0 + C2O + O2 = CO + CO + O 1.0E13 0.000 2600 0.0 0.0 0.0 + C2O + O2 = CO + CO2 1.0E13 0.000 2600 0.0 0.0 0.0 + +// C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 + + +// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) + CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + + CH3CH2OOH + H = CH3CHO + OH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 + CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 + CH3CH2OOH + H = CH3CH2O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 + CH3CH2OOH + O = CH3CHO + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 + CH3CH2OOH + O = CH3CH2OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 + CH3CH2OOH + OH = CH3CHO + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 + CH3CH2OOH + OH = CH3CH2OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 + CH3CH2OOH + HO2 = CH3CH2OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + + + CH3CH2OO + H = CH3CH2O + OH 9.6E13 0.000 0 0.0 0.0 0.0 + CH3CH2OO + O = CH3CH2O + O2 1.6E13 0.000 -145 0.0 0.0 0.0 + CH3CH2OO + OH = CH3CH2OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + CH3CH2OO + OH = CH3CH2O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 + CH3CH2OO + HO2 = CH3CH2OOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 + CH3CH2OO + CO = CH3CH2O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 + CH3CH2OO + CH3 = CH3CH2O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH3CH2OO + CH4 = CH3CH2OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 + CH3CH2OO + CH3OH = CH3CH2OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 + CH3CH2OO + CH2O = CH3CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 + CH3CH2OO + C2H5 = CH3CH2O + CH3CH2O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH3CH2OO + C2H6 = CH3CH2OOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 + CH3CH2OO + CH3CHO = CH3CH2OOH + CH3CO 2.4E19 -2.200 14030 0.0 0.0 0.0 + CH3CH2OO + CH3CHO = CH3CH2OOH + CH2CHO 2.3E11 0.400 14864 0.0 0.0 0.0 + CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 + CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 + + +// 100 atm +// CH3CHOOH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 + + CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 + CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 + CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 + + +// est = CH3OOH = CH3O + OH,high P limit) + CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + + CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 + CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 + CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 + CH2CHOOH + OH = CH2CHOO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 + CH2CHOOH + HO2 = CH2CHOO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 + +// 100 atm + CH2CHOO = C2H2 + HO2 9.6E48 -8.868 110591 0.0 0.0 0.0 +// 100 atm + CH2CHOO = CH2O + HCO 3.1E47 -8.701 111046 0.0 0.0 0.0 +// 60atm, 6-900K fit +// CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 +// 100 atm +//CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 + + CH2CHOO + H = CH2CHO + OH 9.6E13 0.000 0 0.0 0.0 0.0 + CH2CHOO + O = CH2CHO + O2 1.6E13 0.000 -145 0.0 0.0 0.0 + CH2CHOO + OH = CH2CHOH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 + CH2CHOO + OH = CH2CHO + HO2 4.0E11 0.600 0 0.0 0.0 0.0 + CH2CHOO + HO2 = CH2CHOOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 + CH2CHOO + CO = CH2CHO + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 + CH2CHOO + CH3 = CH2CHO + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 + CH2CHOO + CH4 = CH2CHOOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 + CH2CHOO + CH3OH = CH2CHOOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 + CH2CHOO + CH2O = CH2CHOOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 + CH2CHOO + C2H6 = CH2CHOOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 + +// 60atm, 6-900K fit +// CYCOOC. = CH2O + HCO 6.1E10 0.000 914 0.0 0.0 0.0 +// meohcys4e (100 atm) +// CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 + + + + OCHCHO + H = CH2O + HCO 3.0E13 0.000 0 0.0 0.0 0.0 + OCHCHO + OH = HCO + CO + H2O 6.6E12 0.000 0 0.0 0.0 0.0 + +// HOCH2CH2OO = CH2O + CH2O + OH 9.4E08 0.994 22250 0.0 0.0 0.0 +//HOCH2CH2OO + HO2 = HOCH2CH2OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +//HOCH2CH2OO + HO2 => HOCH2CH2O + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +//HOCH2CH2OO + HO2 => CH2O + CH2OH + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +// HOCH2CH2OO + HO2 => CH2O + OH + CH2OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 +//HOCH2CH2OO + CH2O => HOCH2CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 +//HOCH2CH2OO + CH2O => CH2O + CH2OH + OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 +// HOCH2CH2OO + CH2O => CH2O + OH + CH2OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 +//HOCH2CH2OO + C2H4 => HOCH2CH2O + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 +// HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 + + +// +// ***************************************************************************** +// C3 subset * +// ***************************************************************************** +// + + C2H5 + HCO = C2H5CHO 1.8E13 0.000 0 0.0 0.0 0.0 + C2H5 + CO = C2H5CO 1.5E11 0.000 4800 0.0 0.0 0.0 + + CH2CHO + CH3 = C2H5CHO 5.0E13 0.000 0 0.0 0.0 0.0 + + C2H5CHO + H = C2H5CO + H2 8.0E13 0.000 0 0.0 0.0 0.0 + C2H5CHO + O = C2H5CO + OH 7.8E12 0.000 1730 0.0 0.0 0.0 + C2H5CHO + OH = C2H5CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 + + + + + C3H6 = C2H2 + CH4 3.5E12 0.000 70000 0.0 0.0 0.0 + C3H6 = H2CCCH2 + H2 4.0E13 0.000 80000 0.0 0.0 0.0 + + C3H6 + H = C2H4 + CH3 7.2E12 0.000 1302 0.0 0.0 0.0 + C3H6 + H = CH2CHCH2 + H2 1.7E05 2.500 2492 0.0 0.0 0.0 + C3H6 + H = CH3CCH2 + H2 4.1E05 2.500 9794 0.0 0.0 0.0 + C3H6 + H = CH3CHCH + H2 8.0E05 2.500 12284 0.0 0.0 0.0 + C3H6 + O = C2H5 + HCO 1.6E07 1.760 -1220 0.0 0.0 0.0 + C3H6 + O = CH2CHCH2 + OH 5.2E11 0.700 5884 0.0 0.0 0.0 + C3H6 + O = CH3CHCH + OH 1.2E11 0.700 8959 0.0 0.0 0.0 + C3H6 + O = CH3CCH2 + OH 6.0E10 0.700 7632 0.0 0.0 0.0 + C3H6 + O = CH3CHCO + H + H 5.0E07 1.760 76 0.0 0.0 0.0 + C3H6 + OH = CH2CHCH2 + H2O 3.1E06 2.000 -298 0.0 0.0 0.0 + C3H6 + OH = CH3CCH2 + H2O 1.1E06 2.000 1451 0.0 0.0 0.0 + C3H6 + OH = CH3CHCH + H2O 2.1E06 2.000 2778 0.0 0.0 0.0 + C3H6 + HO2 = CH2CHCH2 + H2O2 9.6E03 2.600 13910 0.0 0.0 0.0 + + C3H6 + HCO = CH2CHCH2 + CH2O 1.1E07 1.900 17010 0.0 0.0 0.0 + C3H6 + CH3 = CH2CHCH2 + CH4 2.2E00 3.500 5675 0.0 0.0 0.0 + C3H6 + CH3 = CH3CCH2 + CH4 8.4E-1 3.500 11656 0.0 0.0 0.0 + C3H6 + CH3 = CH3CHCH + CH4 1.4E00 3.500 12848 0.0 0.0 0.0 + + CH3CHCH + H = C3H6 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CCH2 + H = C3H6 5.0E13 0.000 0 0.0 0.0 0.0 + CH3CHCH + HO2 = C3H6 + O2 2.0E12 0.000 0 0.0 0.0 0.0 + CH2CHCH2 + HO2 = C3H6 + O2 3.0E12 0.000 0 0.0 0.0 0.0 + CH3CCH2 + HO2 = C3H6 + O2 1.0E12 0.000 0 0.0 0.0 0.0 + + CH2CHCH2 + CH2CHCH2 = C3H6 + H2CCCH2 1.0E13 0.000 0 0.0 0.0 0.0 + + + C2H2 + CH3 = CH3CHCH 3.2E35 -7.760 13300 0.0 0.0 0.0 + + CH3CHCH + H = CH2CHCH2 + H 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CHCH + H = H3CCCH + H2 2.0E13 0.000 0 0.0 0.0 0.0 + CH3CHCH + O = CH3CHCO + H 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CHCH + OH = H3CCCH + H2O 1.0E13 0.000 0 0.0 0.0 0.0 + CH3CHCH + O2 = CH3CHO + HCO 1.2E23 -3.290 3892 0.0 0.0 0.0 + CH3CHCH + O2 = CH3CHCO + H + O 1.6E15 -0.780 3135 0.0 0.0 0.0 + + + C2H2 + CH3 = CH3CCH2 5.0E22 -4.390 18850 0.0 0.0 0.0 + + CH3CCH2 + H = CH2CHCH2 + H 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CCH2 + H = H3CCCH + H2 4.0E13 0.000 0 0.0 0.0 0.0 + CH3CCH2 + O = CH2CO + CH3 1.0E14 0.000 0 0.0 0.0 0.0 + CH3CCH2 + OH = H3CCCH + H2O 2.0E13 0.000 0 0.0 0.0 0.0 + CH3CCH2 + O2 = CH3CO + CH2O 1.2E22 -3.290 3892 0.0 0.0 0.0 + CH3CCH2 + CH3 = H3CCCH + CH4 1.0E11 0.000 0 0.0 0.0 0.0 + + C2H4 + CH2(S) = CH2CHCH2 + H 1.3E14 0.000 0 0.0 0.0 0.0 + + C2H3 + CH3 = CH2CHCH2 + H 4.7E02 3.700 5677 0.0 0.0 0.0 + + C2H2 + CH3 = CH2CHCH2 2.7E53 -12.820 35730 0.0 0.0 0.0 + + + CH2CHCH2 + H = H2CCCH2 + H2 5.0E13 0.000 0 0.0 0.0 0.0 + CH2CHCH2 + O = CH2CHCHO + H 1.8E14 0.000 0 0.0 0.0 0.0 + CH2CHCH2 + OH = H2CCCH2 + H2O 1.0E13 0.000 0 0.0 0.0 0.0 + CH2CHCH2 + HO2 = CH2CHCHO + H + OH 1.0E13 0.000 0 0.0 0.0 0.0 + CH2CHCH2 + O2 = H2CCCH2 + HO2 5.0E15 -1.400 22428 0.0 0.0 0.0 + CH2CHCH2 + O2 = CH2CHO + CH2O 1.1E10 0.340 12840 0.0 0.0 0.0 + CH2CHCH2 + O2 = C2H2 + CH2O + OH 2.8E25 -4.800 15468 0.0 0.0 0.0 + CH2CHCH2 + O2 = CH2CHCHO + OH 1.8E13 -0.410 22860 0.0 0.0 0.0 + CH2CHCH2 + CH3 = H2CCCH2 + CH4 3.0E12 -0.300 -131 0.0 0.0 0.0 + + + C2H3 + CH2 = H2CCCH2 + H 3.0E13 0.000 0 0.0 0.0 0.0 + + C2H2 + CH3 = H2CCCH2 + H 5.1E09 0.86 22153 0.0 0.0 0.0 + + H2CCCH2 = H3CCCH 2.2E14 0.000 68100 0.0 0.0 0.0 + H2CCCH2 + H = H3CCCH + H 1.0E13 0.000 5000 0.0 0.0 0.0 + H2CCCH2 + H = H2CCCH + H2 3.0E07 2.000 5000 0.0 0.0 0.0 + H2CCCH2 + H = CH3CHCH 1.1E30 -6.52 15200 0.0 0.0 0.0 + H2CCCH2 + H = CH3CCH2 9.2E38 -8.65 7000 0.0 0.0 0.0 + H2CCCH2 + H = CH2CHCH2 9.6E61 -14.67 26000 0.0 0.0 0.0 + H2CCCH2 + O = C2H4 + CO 2.0E07 1.800 1000 0.0 0.0 0.0 + H2CCCH2 + OH = H2CCCH + H2O 2.0E07 2.000 1000 0.0 0.0 0.0 + H2CCCH2 + CH3 = H2CCCH + CH4 1.3E12 0.000 7700 0.0 0.0 0.0 + H2CCCH2 + C2H = C2H2 + H2CCCH 1.0E13 0.000 0 0.0 0.0 0.0 + C2H2 + CH3 = H3CCCH + H 2.6E09 1.100 13644 0.0 0.0 0.0 + H3CCCH + H = H2CCCH + H2 3.0E07 2.000 5000 0.0 0.0 0.0 + + H3CCCH + O = HCCO + CH3 2.0E13 0.000 2250 0.0 0.0 0.0 + H3CCCH + O = C2H4 + CO 5.8E12 0.000 2250 0.0 0.0 0.0 + H3CCCH + OH = H2CCCH + H2O 2.0E07 2.000 1000 0.0 0.0 0.0 + H3CCCH + O2 => CH3 + HCO + CO 4.0E14 0.000 41900 0.0 0.0 0.0 + H3CCCH + CH3 = H2CCCH + CH4 1.8E12 0.000 7700 0.0 0.0 0.0 + H3CCCH + C2H = C2H2 + H2CCCH 1.0E13 0.000 0 0.0 0.0 0.0 + +// cC3H4 = H2CCCH2 1.5E14 0.000 50450 0.0 0.0 0.0 + //cC3H4 = H3CCCH 1.2E15 0.000 43730 0.0 0.0 0.0 + + C2H2 + CH2 = H2CCCH + H 1.2E13 0.000 6621 0.0 0.0 0.0 + C2H2 + CH2(S) = H2CCCH + H 1.8E14 0.000 0 0.0 0.0 0.0 + C2H2 + HCCO = H2CCCH + CO 1.0E11 0.000 3000 0.0 0.0 0.0 + C2H3 + C2H3 = H2CCCH + CH3 1.8E13 0.000 0 0.0 0.0 0.0 + H2CCCH = C3H2 + H 5.2E12 0.000 78447 0.0 0.0 0.0 + + + H2CCCH + H = C3H2 + H2 5.0E13 0.000 1000 0.0 0.0 0.0 + H2CCCH + O = CH2O + C2H 1.4E14 0.000 0 0.0 0.0 0.0 + H2CCCH + OH = C3H2 + H2O 2.0E13 0.000 0 0.0 0.0 0.0 + H2CCCH + OH = CH2O + C2H2 2.0E13 0.000 0 0.0 0.0 0.0 + + H2CCCH + OH = C2H3 + HCO 2.0E13 0.000 0 0.0 0.0 0.0 + + H2CCCH + HO2 = H2CCCH2 + O2 3.0E11 0.000 0 0.0 0.0 0.0 + H2CCCH + HO2 = H3CCCH + O2 3.0E11 0.000 0 0.0 0.0 0.0 + H2CCCH + O2 = CH2CO + HCO 1.7E05 1.70 1500 0.0 0.0 0.0 + H2CCCH + HCO = H2CCCH2 + CO 2.5E13 0.000 0 0.0 0.0 0.0 + H2CCCH + HCO = H3CCCH + CO 2.5E13 0.000 0 0.0 0.0 0.0 +// C3H2 + H = C3H + H2 1.0E13 0.000 0 0.0 0.0 0.0 +// C2H2 + CH = C3H2 + H 2.1E14 0.000 -121 0.0 0.0 0.0 + C3H2 + O = C2H2 + CO 1.0E14 0.000 0 0.0 0.0 0.0 + C3H2 + OH = C2H2 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 + C3H2 + O2 = HCCO + CO + H 2.0E12 0.000 1000 0.0 0.0 0.0 diff --git a/output/RMG_database/kinetics_libraries/Glarborg/highP/readme.txt b/output/RMG_database/kinetics_libraries/Glarborg/highP/readme.txt index 0f2ac97d5a..3b9a52ef79 100644 --- a/output/RMG_database/kinetics_libraries/Glarborg/highP/readme.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/highP/readme.txt @@ -1,4 +1,4 @@ - -This library contains high pressure rate expressions from the Glarborg/C3 library. -The rates here are all for the highest reported pressure, when several -pressures were reported. This is quite often 100 bar. + +This library contains high pressure rate expressions from the Glarborg/C3 library. +The rates here are all for the highest reported pressure, when several +pressures were reported. This is quite often 100 bar. diff --git a/output/RMG_database/kinetics_libraries/Glarborg/highP/species.txt b/output/RMG_database/kinetics_libraries/Glarborg/highP/species.txt index 8298977049..02e35f8594 100755 --- a/output/RMG_database/kinetics_libraries/Glarborg/highP/species.txt +++ b/output/RMG_database/kinetics_libraries/Glarborg/highP/species.txt @@ -1,291 +1,373 @@ -C2 -1 C 1 {2,T} -2 C 1 {1,T} +/// H,O species -C2H -1 C 1 {2,T} -2 C 0 {1,T} +H +1 H 1 -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} -C2H3 -1 C 1 {2,D} -2 C 0 {1,D} +O +1 O 2T -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +OH +1 O 1 {2,S} +2 H 0 {1,S} -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +H2 +1 H 0 {2,S} +2 H 0 {1,S} -C2H5CHO -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} +O2 +1 O 1 {2,S} +2 O 1 {1,S} -C2H5CO -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} +HO2 +1 O 0 {2,S} {3,S} +2 O 1 {1,S} +3 H 0 {1,S} -C2O -1 C 0 {2,D} {3,D} -2 C 2T {1,D} -3 O 0 {1,D} +H2O +1 O 0 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} -C3H2 -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 C 1 {1,D} +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} + +// CO species + +CO +1 C 2T {2,D} +2 O 0 {1,D} + +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +HOCO +1 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} + +// C1 species + +CH4 +1 C 0 + +CH3 +1 C 1 -C3H6 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} CH2 -1 C 2T +1 C 2T CH2(S) -1 C 2S +1 C 2S -CH2CH2OH -1 C 0 {2,S} {3,S} -2 C 1 {1,S} -3 O 0 {1,S} -CH2CH2OOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} -4 C 1 {2,S} - -CH2CHCH2 -1 C 0 {2,S} {3,D} -2 C 1 {1,S} -3 C 0 {1,D} +//CH +//1 C 3 -CH2CHCHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 C 0 {1,D} -4 O 0 {2,D} +//C +//1 C 4 -CH2CHO -1 C 0 {2,S} {3,D} -2 C 1 {1,S} -3 O 0 {1,D} +//---------------------- -CH2CHOH -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 O 0 {1,S} +CH3OH +1 C 0 {2,S} +2 O 0 {1,S} -CH2CHOO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 O 1 {1,S} -4 C 0 {2,D} +CH3O +1 O 1 {2,S} +2 C 0 {1,S} -CH2CHOOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 O 0 {1,S} -4 C 0 {2,D} -CH2CO -1 C 0 {2,D} {3,D} -2 C 0 {1,D} -3 O 0 {1,D} +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} CH2O -1 C 0 {2,D} -2 O 0 {1,D} +1 C 0 {2,D} +2 O 0 {1,D} -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} +HCO +1 C 1 {2,D} +2 O 0 {1,D} -CH3 -1 C 1 +//----------------------- -CH3CCH2 -1 C 1 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} +CH3OOH +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} -CH3CH2O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 1 {1,S} +CH3OO +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} -CH3CH2OH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +//CH2OOH +//1 C 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 O 0 {2,S} -CH3CH2OO -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 1 {1,S} -4 C 0 {2,S} -CH3CH2OOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 O 0 {1,S} -4 C 0 {2,S} +// C2 species -CH3CHCH -1 C 0 {2,D} {3,S} -2 C 1 {1,D} -3 C 0 {1,S} +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} -CH3CHCO -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {4,D} -3 C 0 {1,S} -4 O 0 {2,D} -CH3CHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} -3 O 0 {1,D} +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} + +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} + +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} + + +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} + +H2CC +1 C 2 {2,D} +2 C 0 {1,D} + +C2H +1 C 1 {2,T} +2 C 0 {1,T} + +C2 +1 C 1 {2,T} +2 C 1 {1,T} + +//---------------------------- + +CH3CH2OH +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} + +CH3CH2O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 1 {2,S} CH3CHOH -1 C 1 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 O 0 {2,S} -CH3CO -1 C 1 {2,S} {3,D} -2 C 0 {1,S} -3 O 0 {1,D} +CH2CH2OH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} -CH3O -1 O 1 {2,S} -2 C 0 {1,S} +CH3CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} +cC2H4O +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} -CH3OO -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 C 0 {1,S} -CH3OOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +//-------------------- -CH4 -1 C 0 +CH2CHOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} CHCHOH -1 C 0 {2,D} {3,S} -2 C 1 {1,D} -3 O 0 {1,S} +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} -CO -1 C 2T {2,D} -2 O 0 {1,D} +cC2H3O +1 C 1 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +HCCOH +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 O 0 {2,S} -H -1 H 1 +CH3CO +1 C 0 {2,S} +2 C 1 {1,S} {3,D} +3 O 0 {2,D} -H2 -1 H 0 {2,S} -2 H 0 {1,S} +CH2CHO +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} -H2CC -1 C 2S {2,D} -2 C 0 {1,D} +CH2CO +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -H2CCCH -1 C 0 {2,S} {3,T} -2 C 1 {1,S} -3 C 0 {1,T} +HCCO +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -H2CCCH2 -1 C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 0 {1,D} +C2O +1 C 2T {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -H2O -1 O 0 +OCHCHO +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} +// ---------------------- + +CH3CH2OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + +CH3CH2OO +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + + +//CH3CHOOH +//1 O 0 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 1 {2,S} {4,S} +//4 C 0 {3,S} + + +CH2CH2OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} + +CH2CHOOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + +CH2CHOO +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + +// what is this?!? +//CYCOOC. + +//HOCH2CH2OO +//1 O 1 {2,S} +//2 O 0 {1,S} {3,S} +//3 C 0 {2,S} {4,S} +//4 C 0 {3,S} {5,S} +//5 O 0 {4,S} + +// ------------ + +C3H6 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} + +CH2CHCH2 +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} + +CH3CCH2 +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} + +CH3CHCH +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} + +H2CCCH2 +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} H3CCCH -1 C 0 {2,S} {3,T} -2 C 0 {1,S} -3 C 0 {1,T} +1 C 0 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} -HCCO -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 O 0 {1,D} +//cC3H4 +//1 C 0 {2,S} {3,S} +//2 C 0 {1,S} {3,D} +//3 C 0 {1,S} {2,D} -HCCOH -1 C 0 {2,T} {3,S} -2 C 0 {1,T} -3 O 0 {1,S} +H2CCCH +1 C 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} -HCO -1 C 1 {2,D} -2 O 0 {1,D} +C3H2 +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 C 1 {2,D} -HO2 -1 O 0 {2,S} -2 O 1 {1,S} +//C3H +//1 C 1 {2,D} {3,S} +//2 C 0 {1,D} {3,D} +//3 C 0 {1,S} {2,D} -HOCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} +// ------------------------- -O -1 O 2T +C2H5CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -O2 -1 O 1 {2,S} -2 O 1 {1,S} -OCHCHO -1 C 0 {2,S} {3,D} -2 C 0 {1,S} {4,D} -3 O 0 {1,D} -4 O 0 {2,D} +C2H5CO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} -OH -1 O 1 -cC2H3O -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} +CH2CHCHO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -cC2H4O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} +CH3CHCO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,D} +4 O 0 {3,D} + +CH2CHCO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} diff --git a/output/RMG_database/kinetics_libraries/Methylformate/pdepreactions.txt b/output/RMG_database/kinetics_libraries/Methylformate/pdepreactions.txt index 477bcdd472..8bba057ac6 100644 --- a/output/RMG_database/kinetics_libraries/Methylformate/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/Methylformate/pdepreactions.txt @@ -1,5 +1,10 @@ +// + Unit: -A: mol/m3/s +A: mol/cm3/s E: cal/mol Reactions: + +// This library is for high-pressure limit rate expressions only. +// It's intended for use as a reaction library - to provide input to the PDep calculations. \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/Methylformate/reactions.txt b/output/RMG_database/kinetics_libraries/Methylformate/reactions.txt index 33af66518c..c8b7046526 100644 --- a/output/RMG_database/kinetics_libraries/Methylformate/reactions.txt +++ b/output/RMG_database/kinetics_libraries/Methylformate/reactions.txt @@ -1,17 +1,45 @@ +// Some methylformate reactions. +// These are HIGH PRESSURE LIMITS (for use as a reaction library, not a seed mechanism) +// Some rates provided by CFGold; file compiled by RWest. + Unit: -A: mol/m3/s -E: cal/mol +A: mol/cm3/s +E: kcal/mol Reactions: -Mfmt <=> CO + CH3OH 2.128e+12 0.735 68628.00 0 0 0 -Mfmt <=> CH2O + CH2O 2.158e+09 1.280 75979.00 0 0 0 -Mfmt <=> CO2 + CH4 4.536e+11 0.832 83612.00 0 0 0 -Mofml <=> CO2 + CH3j 2.300e+09 1.090 14900.00 0 0 0 -CO + CH3Oj <=> Mofml 1.970e+03 1.270 5810.00 0 0 0 -HCjO + CH2O <=> Fmoml 5.030e-03 2.480 9320.00 0 0 0 -Hj + Mfmt <=> H2 + Mofml 2.280e-01 2.500 6560.00 0 0 0 -Hj + Mfmt <=> H2 + Fmoml 1.160e-01 2.550 7620.00 0 0 0 -CH3j + Mfmt <=> CH4 + Mofml 6.340e-06 2.820 6810.00 0 0 0 -CH3j + Mfmt <=> CH4 + Fmoml 2.570e-07 3.960 8020.00 0 0 0 -CH3Oj + HCjO <=> Mfmt 1.800e+07 0.000 0.00 0 0 0 -CH3j + OjCHO <=> Mfmt 1.800e+07 0.000 0.00 0 0 0 + +// Mfmt is methylformate SMILES: COC=O +// Mofml is methoxy-formyl radical SMILES: CO[C]=O +// Fmoml is Formyloxy-methyl radical SMILES: [CH2]OC=O + +// Unimolecular decomposition high-pressure rates. + +// These are from http://dx.doi.org/10.1021/jp9120436 +// W. K. Metcalfe, J. M. Simmie, and H. J. Curran. Ab Initio Chemical Kinetics of +// Methyl Formate Decomposition: The Simplest Model Biodiesel. The Journal of +// Physical Chemistry A, 114(17):5478-5484, May 2010. +Mfmt = CO + CH3OH 2.128e12 0.735 68.628 0 0 0 +Mfmt = CH2O + CH2O 2.158e9 1.280 75.979 0 0 0 +Mfmt = CO2 + CH4 4.536e11 0.832 83.612 0 0 0 + +// These are CFGoldsmith's QCI calculations +//Mfmt = CO + CH3OH 6.49e+04 2.62 64.4 0 0 0 +//Mfmt = CO2 + CH4 4.52e+06 2.06 79.4 0 0 0 +Mofml = CO2 + CH3j 2.3e+09 1.09 14.9 0 0 0 +CO + CH3Oj = Mofml 1.97e+09 1.27 5.81 0 0 0 +HCjO + CH2O = Fmoml 5.03e+03 2.48 9.32 0 0 0 + + + +// H-abstraction +// These are done using CBS-QB3, since the QCI method takes too long. +Hj + Mfmt = H2 + Mofml 2.28e+05 2.5 6.56 0 0 0 +Hj + Mfmt = H2 + Fmoml 1.16e+05 2.55 7.62 0 0 0 +CH3j + Mfmt = CH4 + Mofml 6.34 2.82 6.81 0 0 0 +CH3j + Mfmt = CH4 + Fmoml 0.257 3.96 8.02 0 0 0 + + +// Radical-Radical recombinations guessed by Mike (based on Klippenstein's rule of thumb) +// (Klippenstein said they were 1.8e13 times-or-divide 5) +CH3Oj + HCjO = Mfmt 1.8e13 0 0 0 0 0 +CH3j + OjCHO = Mfmt 1.8e13 0 0 0 0 0 diff --git a/output/RMG_database/kinetics_libraries/Methylformate/species.txt b/output/RMG_database/kinetics_libraries/Methylformate/species.txt index dfaaecb5a1..d7addbc5c9 100644 --- a/output/RMG_database/kinetics_libraries/Methylformate/species.txt +++ b/output/RMG_database/kinetics_libraries/Methylformate/species.txt @@ -1,61 +1,65 @@ -CH2O -1 C 0 {2,D} -2 O 0 {1,D} +// Some methylformate species. -CH3OH -1 O 0 {2,S} -2 C 0 {1,S} +// methylformate +Mfmt +1 C 0 {4,S} +2 C 0 {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {1,S} {2,S} -CH3Oj -1 O 1 {2,S} -2 C 0 {1,S} +// methoxyformyl +Mofml +1 C 0 {4,S} +2 C 1 {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {1,S} {2,S} -CH3j -1 C 1 +// formyloxymethyl +Fmoml +1 C 1 {4,S} +2 C 0 {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {1,S} {2,S} -CH4 -1 C 0 +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} CO -1 C 2T {2,D} -2 O 0 {1,D} +1 C 2T {2,D} +2 O 0 {1,D} -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +CH3Oj +1 O 1 {2,S} +2 C 0 {1,S} -Fmoml -1 C 0 {2,S} {4,D} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} -4 O 0 {1,D} +CH3OH +1 O 0 {2,S} +2 C 0 {1,S} -H2 -1 H 0 {2,S} -2 H 0 {1,S} +CH4 +1 C 0 -HCjO -1 C 1 {2,D} -2 O 0 {1,D} +CH3j +1 C 1 Hj -1 H 1 +1 H 1 -Mfmt -1 C 0 {2,S} {4,D} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} -4 O 0 {1,D} +H2 +1 H 0 {2,S} +2 H 0 {1,S} -Mofml -1 C 1 {2,S} {4,D} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} -4 O 0 {1,D} +HCjO +1 C 1 {2,D} +2 O 0 {1,D} -OjCHO -1 O 1 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} +OjCHO +1 O 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} +CH2O +1 C 0 {2,D} +2 O 0 {1,D} diff --git a/output/RMG_database/kinetics_libraries/OxygenSingTrip/pdepreactions.txt b/output/RMG_database/kinetics_libraries/OxygenSingTrip/pdepreactions.txt index c4ef161790..b9bd9269b6 100644 --- a/output/RMG_database/kinetics_libraries/OxygenSingTrip/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/OxygenSingTrip/pdepreactions.txt @@ -1,13 +1,17 @@ -Unit: -A: mol/m3/s -E: cal/mol - -Reactions: -O2S + M <=> O2 + M 4.050e+00 0.000 0.00 0 0 0 -CO2/4.29/ CO2/4.29/ O2/5.43/ - DUPLICATE - -O2S + M <=> O2 + M 3.000e+06 0.000 0.00 0 0 0 -AR/0.00/ CO/14.00/ CO/14.00/ H2O/1.78/ H2O/1.78/ H2/1.00/ H2/1.00/ C6H6/1.07/ C6H6/1.07/ O2/0.34/ N2/0.03/ - DUPLICATE +// Oxygen singlet-triplet interconversion library. +// Rates from, in general, C. Schweitzer and R. Schmidt. Physical mechanisms of generation and deactivation of singlet oxygen. Chemical Reviews 103:1685-1757, 2003. + +Unit: +A: mol/cm3/s +E: kJ/mol + +Reactions: + +// Irreversible, radiative deactivation +O2S + M => O2 + M 4.05E+0 0.0 0.0 0.0 0.0 0.0 +O2/5.43/ CO2/4.29/ + +// Reversible, electronic-to-vibrational energy transfer +O2S + M <=> O2 + M 3.00E6 0 0 0 0 0 +Ar/1.66E-3/ N2/0.028/ O2/0.34/ H2/1/ H2O/1.783/ C6H6/1.067/ CO/14/ diff --git a/output/RMG_database/kinetics_libraries/OxygenSingTrip/reactions.txt b/output/RMG_database/kinetics_libraries/OxygenSingTrip/reactions.txt index 70159d5000..26285d9e32 100644 --- a/output/RMG_database/kinetics_libraries/OxygenSingTrip/reactions.txt +++ b/output/RMG_database/kinetics_libraries/OxygenSingTrip/reactions.txt @@ -1,7 +1,9 @@ +// Oxygen singlet-triplet interconversion library. +// Rates from, in general, C. Schweitzer and R. Schmidt. Physical mechanisms of generation and deactivation of singlet oxygen. Chemical Reviews 103:1685-1757, 2003. + Unit: -A: mol/m3/s -E: cal/mol +A: mol/cm3/s +E: kJ/mol -Reactions: -O2S <=> O2 2.300e-04 0.000 0.00 0 0 0 - DUPLICATE +Reactions: +O2S => O2 2.3e-4 0 0 0 0 0 \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/OxygenSingTrip/species.txt b/output/RMG_database/kinetics_libraries/OxygenSingTrip/species.txt index b8d7f2ddc0..88e4dc129c 100644 --- a/output/RMG_database/kinetics_libraries/OxygenSingTrip/species.txt +++ b/output/RMG_database/kinetics_libraries/OxygenSingTrip/species.txt @@ -1,32 +1,42 @@ -C6H6 -1 C 0 {2,B} {6,B} -2 C 0 {1,B} {3,B} -3 C 0 {2,B} {4,B} -4 C 0 {3,B} {5,B} -5 C 0 {4,B} {6,B} -6 C 0 {1,B} {5,B} +// Oxygen singlet-triplet interconversion library. +// Rates from, in general, C. Schweitzer and R. Schmidt. Physical mechanisms of generation and deactivation of singlet oxygen. Chemical Reviews 103:1685-1757, 2003. -CO -1 C 2T {2,D} -2 O 0 {1,D} +O2 +1 O 1 {2,S} +2 O 1 {1,S} + +O2S +1 O 0 {2,D} +2 O 0 {1,D} CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +1 O 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 {2,S} +2 H 0 {1,S} H2O -1 O 0 +1 H 0 {2,S} +2 O 0 {1,S} {3,S} +3 H 0 {2,S} -O2 -1 O 1 {2,S} -2 O 1 {1,S} - -O2S -1 O 0 {2,D} -2 O 0 {1,D} +C6H6 +1 C 0 {6,B} {2,B} {7,S} +2 C 0 {1,B} {3,B} {8,S} +3 C 0 {2,B} {4,B} {9,S} +4 C 0 {3,B} {5,B} {10,S} +5 C 0 {4,B} {6,B} {11,S} +6 C 0 {5,B} {1,B} {12,S} +7 H 0 {1,S} +8 H 0 {2,S} +9 H 0 {3,S} +10 H 0 {4,S} +11 H 0 {5,S} +12 H 0 {6,S} +CO +1 C 2T {2,D} +2 O 0 {1,D} \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/TEOS/reactions.txt b/output/RMG_database/kinetics_libraries/TEOS/reactions.txt index 38dd7059b7..47aea52c32 100644 --- a/output/RMG_database/kinetics_libraries/TEOS/reactions.txt +++ b/output/RMG_database/kinetics_libraries/TEOS/reactions.txt @@ -1,36 +1,49 @@ +// Reactions and modified Arrhenius parameters from: +// J Herzler, JA Manion, W Tsang +// "Single-Pulse Shock Tube Study of the Decomposition of Tetraethoxysilane and Related Compounds" +// J. Phys. Chem. A 1997, 101, 5500-5508 + Unit: -A: mol/m3/s -E: cal/mol +A: mol/cm3/s +E: kcal/mol Reactions: -Si(OC2H5)4 <=> C2H4 + Si(OC2H5)3OH 1.995e+15 0.000 68552.00 0 0 0 -Si(OC2H5)4 <=> CH3 + CH2OSi(OC2H5)3 3.981e+17 0.000 86037.00 0 0 0 -Si(OC2H5)3OH <=> C2H4 + Si(OC2H5)2(OH)2 1.585e+15 0.000 68552.00 0 0 0 -Si(OC2H5)3OH <=> C2H5OH + O_Si(OC2H5)2 5.012e+11 0.000 45105.00 0 0 0 -Si(OC2H5)3OH <=> CH3 + CH2OSi(OC2H5)2OH 3.162e+17 0.000 86037.00 0 0 0 -Si(OC2H5)2(OH)2 <=> C2H4 + Si(OC2H5)(OH)3 1.000e+15 0.000 68552.00 0 0 0 -Si(OC2H5)2(OH)2 <=> H2O + O_Si(OC2H5)2 5.012e+11 0.000 39740.00 0 0 0 -Si(OC2H5)2(OH)2 <=> C2H5OH + O_Si(OC2H5)OH 6.310e+11 0.000 45105.00 0 0 0 -Si(OC2H5)2(OH)2 <=> CH3 + CH2OSi(OC2H5)(OH)2 1.995e+17 0.000 86037.00 0 0 0 -Si(OC2H5)(OH)3 <=> C2H4 + Si(OH)4 6.310e+14 0.000 68552.00 0 0 0 -Si(OC2H5)(OH)3 <=> H2O + O_Si(OC2H5)OH 5.012e+11 0.000 39740.00 0 0 0 -Si(OC2H5)(OH)3 <=> C2H5OH + O_Si(OH)2 5.012e+11 0.000 45105.00 0 0 0 -Si(OC2H5)(OH)3 <=> CH3 + CH2OSi(OH)3 1.000e+17 0.000 86037.00 0 0 0 -O_Si(OC2H5)2 <=> C2H4 + O_Si(OC2H5)OH 1.000e+13 0.000 52059.00 0 0 0 - DUPLICATE -O_Si(OC2H5)2 <=> C2H4 + O_Si(OC2H5)OH 1.000e+15 0.000 68552.00 0 0 0 - DUPLICATE -O_Si(OC2H5)2 <=> CH3 + CH2OSiO(OC2H5) 1.995e+17 0.000 86037.00 0 0 0 -O_Si(OC2H5)OH <=> C2H4 + O_Si(OH)2 5.012e+12 0.000 52059.00 0 0 0 - DUPLICATE -O_Si(OC2H5)OH <=> C2H4 + O_Si(OH)2 5.012e+14 0.000 68552.00 0 0 0 - DUPLICATE -O_Si(OC2H5)OH <=> C2H5OH + SiO2 1.585e+11 0.000 47092.00 0 0 0 -O_Si(OC2H5)OH <=> CH3 + CH2OSiO(OH) 1.000e+17 0.000 86037.00 0 0 0 -CH3OSi(OC2H5)2(OC2H3) <=> C2H4 + CH3OSi(OC2H5)(OC2H3)OH 1.000e+15 0.000 68552.00 0 0 0 -CH3OSi(OC2H5)2(OC2H3) <=> CH3 + CH2OSi(OC2H5)(OC2H3)(OCH3) 1.995e+17 0.000 86037.00 0 0 0 -CH3OSi(OC2H5)(OC2H3)OH <=> C2H4 + CH3OSi(OC2H3)(OH)2 5.012e+14 0.000 68552.00 0 0 0 -CH3OSi(OC2H5)(OC2H3)OH <=> CH3 + CH2OSi(OCH3)(OC2H3)OH 1.000e+17 0.000 86037.00 0 0 0 -CH3OSi(OC2H5)(OC2H3)OH <=> C2H5OH + CH3OSi(O)OC2H3 1.585e+11 0.000 45105.00 0 0 0 -C2H5OH <=> C2H4 + H2O 6.310e+13 0.000 66167.00 0 0 0 -C2H5OH <=> CH3 + CH2OH 1.000e+16 0.000 83057.00 0 0 0 +Si(OC2H5)4 = C2H4 + Si(OC2H5)3OH 1.995E+15 0.0 68.552 0.0 0.0 0.0 +Si(OC2H5)4 = CH3 + CH2OSi(OC2H5)3 3.981E+17 0.0 86.037 0.0 0.0 0.0 +Si(OC2H5)3OH = C2H4 + Si(OC2H5)2(OH)2 1.585E+15 0.0 68.552 0.0 0.0 0.0 +Si(OC2H5)3OH = C2H5OH + O_Si(OC2H5)2 5.012E+11 0.0 45.105 0.0 0.0 0.0 +Si(OC2H5)3OH = CH3 + CH2OSi(OC2H5)2OH 3.162E+17 0.0 86.037 0.0 0.0 0.0 +Si(OC2H5)2(OH)2 = C2H4 + Si(OC2H5)(OH)3 1.000E+15 0.0 68.552 0.0 0.0 0.0 +Si(OC2H5)2(OH)2 = H2O + O_Si(OC2H5)2 5.012E+11 0.0 39.740 0.0 0.0 0.0 +Si(OC2H5)2(OH)2 = C2H5OH + O_Si(OC2H5)OH 6.310E+11 0.0 45.105 0.0 0.0 0.0 +Si(OC2H5)2(OH)2 = CH3 + CH2OSi(OC2H5)(OH)2 1.995E+17 0.0 86.037 0.0 0.0 0.0 +Si(OC2H5)(OH)3 = C2H4 + Si(OH)4 6.310E+14 0.0 68.552 0.0 0.0 0.0 +Si(OC2H5)(OH)3 = H2O + O_Si(OC2H5)OH 5.012E+11 0.0 39.740 0.0 0.0 0.0 +Si(OC2H5)(OH)3 = C2H5OH + O_Si(OH)2 5.012E+11 0.0 45.105 0.0 0.0 0.0 +Si(OC2H5)(OH)3 = CH3 + CH2OSi(OH)3 1.000E+17 0.0 86.037 0.0 0.0 0.0 +O_Si(OC2H5)2 = C2H4 + O_Si(OC2H5)OH 1.000E+13 0.0 52.059 0.0 0.0 0.0 +DUPLICATE +O_Si(OC2H5)2 = C2H4 + O_Si(OC2H5)OH 1.000E+15 0.0 68.552 0.0 0.0 0.0 +DUPLICATE +O_Si(OC2H5)2 = CH3 + CH2OSiO(OC2H5) 1.995E+17 0.0 86.037 0.0 0.0 0.0 +O_Si(OC2H5)OH = C2H4 + O_Si(OH)2 5.012E+12 0.0 52.059 0.0 0.0 0.0 +DUPLICATE +O_Si(OC2H5)OH = C2H4 + O_Si(OH)2 5.012E+14 0.0 68.552 0.0 0.0 0.0 +DUPLICATE +O_Si(OC2H5)OH = C2H5OH + SiO2 1.585E+11 0.0 47.092 0.0 0.0 0.0 +O_Si(OC2H5)OH = CH3 + CH2OSiO(OH) 1.000E+17 0.0 86.037 0.0 0.0 0.0 + +// CH2OSi(OC2H5)3 = CH3OSi(OC2H5)2(OC2H3) + H +// CH2OSi(OC2H5)2OH = CH3OSi(OC2H5)(OC2H3)OH + H +// CH2OSi(OC2H5)(OH)2 = CH3OSi(OC2H3)(OH)2 + H + +CH3OSi(OC2H5)2(OC2H3) = C2H4 + CH3OSi(OC2H5)(OC2H3)OH 1.000E+15 0.0 68.552 0.0 0.0 0.0 +CH3OSi(OC2H5)2(OC2H3) = CH3 + CH2OSi(OC2H5)(OC2H3)(OCH3) 1.995E+17 0.0 86.037 0.0 0.0 0.0 + +// CH2OSi(OC2H5)(OC2H3)(OCH3) = SI(OCH3)2(C2H3)2 + H + +CH3OSi(OC2H5)(OC2H3)OH = C2H4 + CH3OSi(OC2H3)(OH)2 5.012E+14 0.0 68.552 0.0 0.0 0.0 +CH3OSi(OC2H5)(OC2H3)OH = CH3 + CH2OSi(OCH3)(OC2H3)OH 1.000E+17 0.0 86.037 0.0 0.0 0.0 +CH3OSi(OC2H5)(OC2H3)OH = C2H5OH + CH3OSi(O)OC2H3 1.585E+11 0.0 45.105 0.0 0.0 0.0 +C2H5OH = C2H4 + H2O 6.310E+13 0.0 66.167 0.0 0.0 0.0 +C2H5OH = CH3 + CH2OH 1.000E+16 0.0 83.057 0.0 0.0 0.0 \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/TEOS/species.txt b/output/RMG_database/kinetics_libraries/TEOS/species.txt index 651890b86e..7f4685f9e2 100644 --- a/output/RMG_database/kinetics_libraries/TEOS/species.txt +++ b/output/RMG_database/kinetics_libraries/TEOS/species.txt @@ -1,232 +1,252 @@ +// Reactions and modified Arrhenius parameters from: +// J Herzler, JA Manion, W Tsang +// "Single-Pulse Shock Tube Study of the Decomposition of Tetraethoxysilane and Related Compounds" +// J. Phys. Chem. A 1997, 101, 5500-5508 + C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +1 C 0 {2,D} +2 C 0 {1,D} C2H5OH -1 C 0 {2,S} {3,S} -2 C 0 {1,S} -3 O 0 {1,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} CH2OH -1 C 1 {2,S} -2 O 0 {1,S} +1 C 1 {2,S} +2 O 0 {1,S} CH2OSi(OC2H5)(OC2H3)(OCH3) -1 C 0 {5,D} -2 C 0 {6,S} -3 C 1 {7,S} -4 C 0 {8,S} -5 C 0 {1,D} {9,S} -6 C 0 {2,S} {10,S} -7 O 0 {3,S} {11,S} -8 O 0 {4,S} {11,S} -9 O 0 {5,S} {11,S} -10 O 0 {6,S} {11,S} -11 Si 0 {7,S} {8,S} {9,S} {10,S} +1 C 0 {5,D} +2 C 0 {6,S} +3 C 1 {7,S} +4 C 0 {8,S} +5 C 0 {1,D} {9,S} +6 C 0 {2,S} {10,S} +7 O 0 {3,S} {11,S} +8 O 0 {4,S} {11,S} +9 O 0 {5,S} {11,S} +10 O 0 {6,S} {11,S} +11 Si 0 {7,S} {8,S} {9,S} {10,S} CH2OSi(OC2H5)(OH)2 -1 C 0 {3,S} -2 C 1 {6,S} -3 C 0 {1,S} {7,S} -4 O 0 {8,S} -5 O 0 {8,S} -6 O 0 {2,S} {8,S} -7 O 0 {3,S} {8,S} -8 Si 0 {4,S} {5,S} {6,S} {7,S} +1 C 0 {3,S} +2 C 1 {6,S} +3 C 0 {1,S} {7,S} +4 O 0 {8,S} +5 O 0 {8,S} +6 O 0 {2,S} {8,S} +7 O 0 {3,S} {8,S} +8 Si 0 {4,S} {5,S} {6,S} {7,S} CH2OSi(OC2H5)2OH -1 C 0 {4,S} -2 C 0 {5,S} -3 C 1 {7,S} -4 C 0 {1,S} {8,S} -5 C 0 {2,S} {9,S} -6 O 0 {10,S} -7 O 0 {3,S} {10,S} -8 O 0 {4,S} {10,S} -9 O 0 {5,S} {10,S} -10 Si 0 {6,S} {7,S} {8,S} {9,S} +1 C 0 {4,S} +2 C 0 {5,S} +3 C 1 {7,S} +4 C 0 {1,S} {8,S} +5 C 0 {2,S} {9,S} +6 O 0 {10,S} +7 O 0 {3,S} {10,S} +8 O 0 {4,S} {10,S} +9 O 0 {5,S} {10,S} +10 Si 0 {6,S} {7,S} {8,S} {9,S} CH2OSi(OC2H5)3 -1 C 0 {5,S} -2 C 0 {6,S} -3 C 0 {7,S} -4 C 1 {8,S} -5 C 0 {1,S} {9,S} -6 C 0 {2,S} {10,S} -7 C 0 {3,S} {11,S} -8 O 0 {4,S} {12,S} -9 O 0 {5,S} {12,S} -10 O 0 {6,S} {12,S} -11 O 0 {7,S} {12,S} -12 Si 0 {8,S} {9,S} {10,S} {11,S} +1 C 0 {5,S} +2 C 0 {6,S} +3 C 0 {7,S} +4 C 1 {8,S} +5 C 0 {1,S} {9,S} +6 C 0 {2,S} {10,S} +7 C 0 {3,S} {11,S} +8 O 0 {4,S} {12,S} +9 O 0 {5,S} {12,S} +10 O 0 {6,S} {12,S} +11 O 0 {7,S} {12,S} +12 Si 0 {8,S} {9,S} {10,S} {11,S} CH2OSi(OCH3)(OC2H3)OH -1 C 0 {4,D} -2 C 1 {6,S} -3 C 0 {7,S} -4 C 0 {1,D} {8,S} -5 O 0 {9,S} -6 O 0 {2,S} {9,S} -7 O 0 {3,S} {9,S} -8 O 0 {4,S} {9,S} -9 Si 0 {5,S} {6,S} {7,S} {8,S} +1 C 0 {4,D} +2 C 1 {6,S} +3 C 0 {7,S} +4 C 0 {1,D} {8,S} +5 O 0 {9,S} +6 O 0 {2,S} {9,S} +7 O 0 {3,S} {9,S} +8 O 0 {4,S} {9,S} +9 Si 0 {5,S} {6,S} {7,S} {8,S} CH2OSi(OH)3 -1 C 1 {5,S} -2 O 0 {6,S} -3 O 0 {6,S} -4 O 0 {6,S} -5 O 0 {1,S} {6,S} -6 Si 0 {2,S} {3,S} {4,S} {5,S} +1 C 1 {5,S} +2 O 0 {6,S} +3 O 0 {6,S} +4 O 0 {6,S} +5 O 0 {1,S} {6,S} +6 Si 0 {2,S} {3,S} {4,S} {5,S} CH2OSiO(OC2H5) -1 C 0 {3,S} -2 C 1 {5,S} -3 C 0 {1,S} {6,S} -4 O 0 {7,D} -5 O 0 {2,S} {7,S} -6 O 0 {3,S} {7,S} -7 Si 0 {4,D} {5,S} {6,S} +1 C 0 {3,S} +2 C 1 {5,S} +3 C 0 {1,S} {6,S} +4 O 0 {7,D} +5 O 0 {2,S} {7,S} +6 O 0 {3,S} {7,S} +7 Si 0 {4,D} {5,S} {6,S} CH2OSiO(OH) -1 C 1 {4,S} -2 O 0 {5,S} -3 O 0 {5,D} -4 O 0 {1,S} {5,S} -5 Si 0 {2,S} {3,D} {4,S} +1 C 1 {4,S} +2 O 0 {5,S} +3 O 0 {5,D} +4 O 0 {1,S} {5,S} +5 Si 0 {2,S} {3,D} {4,S} CH3 -1 C 1 +1 C 1 CH3OSi(O)OC2H3 -1 C 0 {3,D} -2 C 0 {5,S} -3 C 0 {1,D} {6,S} -4 O 0 {7,D} -5 O 0 {2,S} {7,S} -6 O 0 {3,S} {7,S} -7 Si 0 {4,D} {5,S} {6,S} +1 C 0 {3,D} +2 C 0 {5,S} +3 C 0 {1,D} {6,S} +4 O 0 {7,D} +5 O 0 {2,S} {7,S} +6 O 0 {3,S} {7,S} +7 Si 0 {4,D} {5,S} {6,S} CH3OSi(OC2H3)(OH)2 -1 C 0 {3,D} -2 C 0 {6,S} -3 C 0 {1,D} {7,S} -4 O 0 {8,S} -5 O 0 {8,S} -6 O 0 {2,S} {8,S} -7 O 0 {3,S} {8,S} -8 Si 0 {4,S} {5,S} {6,S} {7,S} +1 C 0 {3,D} +2 C 0 {6,S} +3 C 0 {1,D} {7,S} +4 O 0 {8,S} +5 O 0 {8,S} +6 O 0 {2,S} {8,S} +7 O 0 {3,S} {8,S} +8 Si 0 {4,S} {5,S} {6,S} {7,S} CH3OSi(OC2H5)(OC2H3)OH -1 Si 0 {2,S} {3,S} {4,S} {7,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,S} {8,S} -5 C 0 {2,S} {9,D} -6 C 0 {3,S} {10,S} -7 O 0 {1,S} -8 C 0 {4,S} -9 C 0 {5,D} -10 C 0 {6,S} +1 C 0 {4,D} +2 C 0 {5,S} +3 C 0 {7,S} +4 C 0 {1,D} {8,S} +5 C 0 {2,S} {9,S} +6 O 0 {10,S} +7 O 0 {3,S} {10,S} +8 O 0 {4,S} {10,S} +9 O 0 {5,S} {10,S} +10 Si 0 {6,S} {7,S} {8,S} {9,S} CH3OSi(OC2H5)2(OC2H3) -1 Si 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 0 {1,S} {7,S} -4 O 0 {1,S} {8,S} -5 O 0 {1,S} {9,S} -6 C 0 {2,S} {10,D} -7 C 0 {3,S} {11,S} -8 C 0 {4,S} {12,S} -9 C 0 {5,S} -10 C 0 {6,D} -11 C 0 {7,S} -12 C 0 {8,S} +1 C 0 {5,D} +2 C 0 {6,S} +3 C 0 {7,S} +4 C 0 {8,S} +5 C 0 {1,D} {9,S} +6 C 0 {2,S} {10,S} +7 C 0 {3,S} {11,S} +8 O 0 {4,S} {12,S} +9 O 0 {5,S} {12,S} +10 O 0 {6,S} {12,S} +11 O 0 {7,S} {12,S} +12 Si 0 {8,S} {9,S} {10,S} {11,S} + +H +1 H 0 H2O -1 O 0 +1 O 0 O_Si(OC2H5)2 -1 Si 0 {2,S} {3,S} {6,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} {7,S} -5 C 0 {3,S} {8,S} -6 O 0 {1,D} -7 C 0 {4,S} -8 C 0 {5,S} +1 C 0 {3,S} +2 C 0 {4,S} +3 C 0 {1,S} {6,S} +4 C 0 {2,S} {7,S} +5 O 0 {8,D} +6 O 0 {3,S} {8,S} +7 O 0 {4,S} {8,S} +8 Si 0 {5,D} {6,S} {7,S} O_Si(OC2H5)OH -1 Si 0 {2,S} {4,S} {5,D} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {6,S} -4 O 0 {1,S} -5 O 0 {1,D} -6 C 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {5,S} +3 O 0 {6,S} +4 O 0 {6,D} +5 O 0 {2,S} {6,S} +6 Si 0 {3,S} {4,D} {5,S} O_Si(OH)2 -1 Si 0 {2,S} {3,S} {4,D} -2 O 0 {1,S} -3 O 0 {1,S} -4 O 0 {1,D} +1 O 0 {4,S} +2 O 0 {4,S} +3 O 0 {4,D} +4 Si 0 {1,S} {2,S} {3,D} Si(OC2H5)(OH)3 -1 Si 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {7,S} -4 O 0 {1,S} -5 O 0 {1,S} -6 O 0 {1,S} -7 C 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {6,S} +3 O 0 {7,S} +4 O 0 {7,S} +5 O 0 {7,S} +6 O 0 {2,S} {7,S} +7 Si 0 {3,S} {4,S} {5,S} {6,S} Si(OC2H5)2(OH)2 -1 Si 0 {2,S} {3,S} {6,S} {7,S} -2 O 0 {1,S} {4,S} -3 O 0 {1,S} {5,S} -4 C 0 {2,S} {8,S} -5 C 0 {3,S} {9,S} -6 O 0 {1,S} -7 O 0 {1,S} -8 C 0 {4,S} -9 C 0 {5,S} +1 C 0 {3,S} +2 C 0 {4,S} +3 C 0 {1,S} {7,S} +4 C 0 {2,S} {8,S} +5 O 0 {9,S} +6 O 0 {9,S} +7 O 0 {3,S} {9,S} +8 O 0 {4,S} {9,S} +9 Si 0 {5,S} {6,S} {7,S} {8,S} Si(OC2H5)3OH -1 Si 0 {2,S} {3,S} {4,S} {8,S} -2 O 0 {1,S} {5,S} -3 O 0 {1,S} {6,S} -4 O 0 {1,S} {7,S} -5 C 0 {2,S} {9,S} -6 C 0 {3,S} {10,S} -7 C 0 {4,S} {11,S} -8 O 0 {1,S} -9 C 0 {5,S} -10 C 0 {6,S} -11 C 0 {7,S} +1 C 0 {4,S} +2 C 0 {5,S} +3 C 0 {6,S} +4 C 0 {1,S} {8,S} +5 C 0 {2,S} {9,S} +6 C 0 {3,S} {10,S} +7 O 0 {11,S} +8 O 0 {4,S} {11,S} +9 O 0 {5,S} {11,S} +10 O 0 {6,S} {11,S} +11 Si 0 {7,S} {8,S} {9,S} {10,S} Si(OC2H5)4 -1 Si 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 {1,S} {6,S} -3 O 0 {1,S} {7,S} -4 O 0 {1,S} {8,S} -5 O 0 {1,S} {9,S} -6 C 0 {2,S} {10,S} -7 C 0 {3,S} {11,S} -8 C 0 {4,S} {12,S} -9 C 0 {5,S} {13,S} -10 C 0 {6,S} -11 C 0 {7,S} -12 C 0 {8,S} -13 C 0 {9,S} +1 C 0 {5,S} +2 C 0 {6,S} +3 C 0 {7,S} +4 C 0 {8,S} +5 C 0 {1,S} {9,S} +6 C 0 {2,S} {10,S} +7 C 0 {3,S} {11,S} +8 C 0 {4,S} {12,S} +9 O 0 {5,S} {13,S} +10 O 0 {6,S} {13,S} +11 O 0 {7,S} {13,S} +12 O 0 {8,S} {13,S} +13 Si 0 {9,S} {10,S} {11,S} {12,S} + +Si(OCH3)2(OC2H3)2 +1 C 0 {5,D} +2 C 0 {6,D} +3 C 0 {7,S} +4 C 0 {8,S} +5 C 0 {1,D} {9,S} +6 C 0 {2,D} {10,S} +7 O 0 {3,S} {11,S} +8 O 0 {4,S} {11,S} +9 O 0 {5,S} {11,S} +10 O 0 {6,S} {11,S} +11 Si 0 {7,S} {8,S} {9,S} {10,S} Si(OH)4 -1 O 0 {5,S} -2 O 0 {5,S} -3 O 0 {5,S} -4 O 0 {5,S} -5 Si 0 {1,S} {2,S} {3,S} {4,S} +1 O 0 {5,S} +2 O 0 {5,S} +3 O 0 {5,S} +4 O 0 {5,S} +5 Si 0 {1,S} {2,S} {3,S} {4,S} SiO2 -1 O 0 {3,D} -2 O 0 {3,D} -3 Si 0 {1,D} {2,D} - +1 O 0 {3,D} +2 O 0 {3,D} +3 Si 0 {1,D} {2,D} diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version2/pdepreactions.txt b/output/RMG_database/kinetics_libraries/combustion_core/version2/pdepreactions.txt index 604076561a..6153d5b746 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version2/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version2/pdepreactions.txt @@ -1,35 +1,38 @@ -Unit: -A: mol/m3/s -E: cal/mol - -Reactions: -CO + O + M <=> CO2 + M 1.540e+09 0.000 3001.91 0 0 0 -O2/0.40/ C2H6/3.00/ CO/0.75/ CO2/1.50/ AR/0.35/ CH4/3.00/ H2O/6.50/ N2/0.40/ - -CH2O + M <=> HCO + H + M 1.400e+36 -5.540 96696.94 0 0 0 -C2H6/3.00/ H2O/6.50/ N2/0.40/ CO2/1.50/ CO/0.75/ O2/0.40/ AR/0.35/ CH4/3.00/ - -CH2O + M <=> H2 + CO + M 3.260e+36 -5.540 96696.94 0 0 0 -CH4/3.00/ O2/0.40/ N2/0.40/ CO/0.75/ CO2/1.50/ H2O/6.50/ C2H6/3.00/ AR/0.35/ - -CH2CO + M <=> CH2 + CO + M 6.570e+15 0.000 57607.55 0 0 0 -CO2/1.50/ H2O/6.50/ N2/0.40/ CO/0.75/ CH4/3.00/ C2H6/3.00/ AR/0.35/ O2/0.40/ - -HCO + M <=> H + CO + M 4.490e+14 0.000 15757.65 0 0 0 -CH4/3.00/ N2/0.40/ CO/0.75/ CO2/1.50/ C2H6/3.00/ O2/0.40/ AR/0.35/ H2O/6.50/ - -CH2(S) + M <=> CH2 + M 1.510e+13 0.000 0.00 0 0 0 -CO2/1.50/ N2/0.40/ O2/0.40/ CO/0.75/ C2H4/1.60/ CH4/0.48/ AR/0.24/ H2O/6.50/ C2H6/1.44/ C2H2/3.20/ - -CH3 + M <=> CH2 + H + M 2.910e+16 0.000 90616.63 0 0 0 -CH4/3.00/ AR/0.35/ C2H6/3.00/ O2/0.40/ CO/0.75/ N2/0.40/ CO2/1.50/ H2O/6.50/ - -C2H4 + M <=> C2H2 + H2 + M 9.970e+16 0.000 71539.20 0 0 0 -CO/0.75/ C2H6/3.00/ CH4/3.00/ AR/0.35/ O2/0.40/ H2O/6.50/ CO2/1.50/ N2/0.40/ - -O + O + M <=> O2 + M 5.400e+07 0.000 -1787.76 0 0 0 -AR/0.35/ C2H6/3.00/ CO/0.75/ N2/0.40/ H2O/6.50/ CO2/1.50/ CH4/3.00/ O2/0.40/ - -O2 + H + M <=> HO2 + M 2.100e+12 -0.800 0.00 0 0 0 -O2/0.40/ CO2/1.50/ H2O/0.00/ CO/0.75/ N2/0.67/ AR/0.29/ CH4/3.00/ C2H6/3.00/ - +// small molecule oxidation library, third body reaction file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html + +Unit: +A: mol/cm3/s +E: kJ/mol + +Reactions: + CO + O + M = CO2 + M 1.54E15 0.00 12.56 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2O + M = HCO + H + M 1.40E36 -5.54 404.58 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2O + M = H2 + CO + M 3.26E36 -5.54 404.58 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2CO + M = CH2 + CO + M 6.57E15 0.00 241.03 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + HCO + M = H + CO + M 4.49E14 0.00 65.93 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2(S) + M = CH2 + M 1.51E13 0.00 0.00 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.48/ C2H2/3.2/ C2H4/1.6/ C2H6/1.44/ AR/0.24/ + + CH3 + M = CH2 + H + M 2.91E16 0.00 379.14 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + C2H4 + M = C2H2 + H2 + M 9.97E16 0.00 299.32 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + O + O + M = O2 + M 5.40E13 0.00 -7.48 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + O2 + H + M = HO2 + M 2.10E18 -0.8 0.00 0.0 0.0 0.0 +N2/0.67/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version2/reactions.txt b/output/RMG_database/kinetics_libraries/combustion_core/version2/reactions.txt index cd774a9d92..e98046e7ac 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version2/reactions.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version2/reactions.txt @@ -1,101 +1,116 @@ +// small molecule oxidation library, reaction file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html + Unit: -A: mol/m3/s -E: cal/mol +A: mol/cm3/s +E: kJ/mol + +Reactions: +// part with CO + C2H2 + O = CH2 + CO 2.17E06 2.1 6.57 0.0 0.0 0.0 + C2H2 + O = HCCO + H 5.06E06 2.1 6.57 0.0 0.0 0.0 + C4H2 + O = C3H2 + CO 7.89E12 0.00 5.64 0.0 0.0 0.0 + O2 + CO = CO2 + O 1.26E13 0.00 196.90 0.0 0.0 0.0 + O2 + CH = CO + OH 1.66E13 0.00 0.00 0.0 0.0 0.0 + O2 + CH = CO2 + H 1.66E13 0.00 0.00 0.0 0.0 0.0 + O2 + CH2 = CO2 + H2 5.43E12 0.00 6.24 0.0 0.0 0.0 + O2 + CH2 = CO2 + H + H 5.43E12 0.00 6.24 0.0 0.0 0.0 + O2 + CH2 = CO + OH + H 8.15E12 0.00 6.24 0.0 0.0 0.0 + O2 + CH2 = CO + H2O 1.48E12 0.00 6.24 0.0 0.0 0.0 + O2 + CH2 = CH2O + O 4.20E12 0.00 6.24 0.0 0.0 0.0 + O2 + CH2(S) = CO + OH + H 3.13E13 0.00 0.00 0.0 0.0 0.0 + O2 + HCO = HO2 + CO 3.01E12 0.00 0.00 0.0 0.0 0.0 + O2 + HCCO = CO + CO + OH 1.63E12 0.00 3.58 0.0 0.0 0.0 + CO + OH = CO2 + H 1.66E07 1.30 -3.20 0.0 0.0 0.0 + CO + HO2 = CO2 + OH 1.51E14 0.00 99.02 0.0 0.0 0.0 + CO + CH = HCCO 2.77E11 0.00 -7.15 0.0 0.0 0.0 + CO2 + CH = HCO + CO 3.43E12 0.00 2.87 0.0 0.0 0.0 + CO2 + CH2 = CH2O + CO 2.35E10 0.00 0.00 0.0 0.0 0.0 + CH2CO + H = CH3 + CO 1.81E13 0.00 14.13 0.0 0.0 0.0 + CH2CO + O = CH2 + CO2 1.33E12 0.00 5.65 0.0 0.0 0.0 + CH2CO + O = CH2O + CO 4.58E11 0.00 5.65 0.0 0.0 0.0 + CH2CO + O = HCO + H + CO 2.52E11 0.00 5.65 0.0 0.0 0.0 + CH2CO + O = HCO + HCO 2.52E11 0.00 5.65 0.0 0.0 0.0 + CH2CO + OH = CH3 + CO2 2.52E12 0.00 0.00 0.0 0.0 0.0 + CH2CO + OH = CH2OH + CO 4.68E12 0.00 0.00 0.0 0.0 0.0 + H + HCO = CO + H2 9.03E13 0.00 0.00 0.0 0.0 0.0 + H + HCCO = CH2 + CO 1.51E14 0.00 0.00 0.0 0.0 0.0 + CH + O = CO + H 3.97E13 0.00 0.00 0.0 0.0 0.0 + CH3 + HCO = CH4 + CO 1.20E14 0.00 0.00 0.0 0.0 0.0 + C2H + O = CH + CO 1.00E13 0.00 0.00 0.0 0.0 0.0 + C2H + OH = CH2 + CO 1.81E13 0.00 0.00 0.0 0.0 0.0 + C2H3 + O = CO + CH3 3.00E13 0.00 0.00 0.0 0.0 0.0 + H2CCCH + O = C2H2 + CO + H 1.39E14 0.00 0.00 0.0 0.0 0.0 + O + HCO = CO + OH 3.01E13 0.00 0.00 0.0 0.0 0.0 + O + HCCO = H + CO + CO 9.64E13 0.00 0.00 0.0 0.0 0.0 + OH + HCO = H2O + CO 1.02E14 0.00 0.00 0.0 0.0 0.0 + OH + HCCO = HCO + HCO 1.00E13 0.00 0.00 0.0 0.0 0.0 + OH + HCCO = CH2O + CO 1.00E13 0.00 0.00 0.0 0.0 0.0 + HCO + HCO = CH2O + CO 3.01E13 0.00 0.00 0.0 0.0 0.0 + HCCO + HCCO = C2H2 + CO + CO 1.00E13 0.00 0.00 0.0 0.0 0.0 + CH + HCCO = C2H2 + CO 5.00E13 0.00 0.00 0.0 0.0 0.0 + CH2 + O = CO + H + H 7.20E13 0.00 0.00 0.0 0.0 0.0 + CH2 + O = CO + H2 4.80E13 0.00 0.00 0.0 0.0 0.0 + CH2 + HCO = CH3 + CO 1.81E13 0.00 0.00 0.0 0.0 0.0 + CH2 + HCCO = C2H3 + CO 3.00E13 0.00 0.00 0.0 0.0 0.0 + +// part with CO2 + O2 + C2H = CO2 + CH 9.05E12 0.00 0.00 0.0 0.0 0.0 + O + HCO = CO2 + H 3.01E13 0.00 0.00 0.0 0.0 0.0 + +// part with CH + CH4 + CH = C2H4 + H 3.01E13 0.00 -1.66 0.0 0.0 0.0 + C2H2 + CH = C2H + CH2 2.11E14 0.00 -0.51 0.0 0.0 0.0 + C2H4 + CH = C3H4 + H 1.32E14 0.00 -1.44 0.0 0.0 0.0 + C2H6 + CH = C2H4 + CH3 1.08E14 0.00 -1.10 0.0 0.0 0.0 + CH2O + CH = CH2 + HCO 9.64E13 0.00 -2.16 0.0 0.0 0.0 + H + CH2 = CH + H2 6.02E12 0.00 -7.48 0.0 0.0 0.0 + CH + CH2 = C2H2 + H 4.00E13 0.00 0.00 0.0 0.0 0.0 + CH + CH3 = C2H3 + H 3.00E13 0.00 0.00 0.0 0.0 0.0 + CH + C2H3 = CH2 + C2H2 5.00E13 0.00 0.00 0.0 0.0 0.0 + CH + OH = HCO + H 3.00E13 0.00 0.00 0.0 0.0 0.0 + +// part with CH2 and CH2(S) + CH2 + CH2 = C2H2 + H2 1.20E13 0.00 3.33 0.0 0.0 0.0 + CH2 + CH2 = C2H2 + H + H 1.08E14 0.00 3.33 0.0 0.0 0.0 + CH2 + CH3 = C2H4 + H 4.22E13 0.00 0.00 0.0 0.0 0.0 + CH2 + C2H3 = C2H2 + CH3 1.81E13 0.00 0.00 0.0 0.0 0.0 + CH2 + OH = CH2O + H 1.81E13 0.00 0.00 0.0 0.0 0.0 + CH2 + HCCO = C2H + CH2O 1.00E13 0.00 8.37 0.0 0.0 0.0 + CH4 + CH2 = CH3 + CH3 4.30E12 0.00 42.00 0.0 0.0 0.0 + CH4 + CH2(S) = CH3 + CH3 7.00E13 0.00 0.00 0.0 0.0 0.0 + C2H2 + CH2 = C3H4 1.20E13 0.00 27.69 0.0 0.0 0.0 + C2H2 + CH2(S) = H2CCCH + H 1.75E14 0.00 0.00 0.0 0.0 0.0 + H + CH2(S) = CH2 + H 2.00E14 0.00 0.00 0.0 0.0 0.0 + H2 + CH2(S) = CH3 + H 7.23E13 0.00 0.00 0.0 0.0 0.0 + C2H4 + CH2(S) = C3H6 9.64E13 0.00 0.00 0.0 0.0 0.0 + C2H6 + CH2(S) = CH3 + C2H5 2.40E14 0.00 0.00 0.0 0.0 0.0 + CH3 + OH = CH2(S) + H2O 7.23E13 0.00 11.64 0.0 0.0 0.0 + +// others + C2H2 + C2H2 = H2CCCCH+ H 2.00E09 0.00 242.00 0.0 0.0 0.0 + C2H2 + C2H = C4H2 + H 9.03E13 0.00 0.00 0.0 0.0 0.0 + C2H4 + O = H + CH2HCO 4.74E06 1.88 0.75 0.0 0.0 0.0 + C2H4 + O = CH3 + HCO 8.13E06 1.88 0.75 0.0 0.0 0.0 + C2H4 + O = CH2CO + H2 6.80E05 1.88 0.75 0.0 0.0 0.0 + C4H2 + OH = C3H2 + HCO 6.68E12 0.00 -1.71 0.0 0.0 0.0 + O2 + H + H2O = HO2 + H2O 6.89E15 0.0 -8.73 0.0 0.0 0.0 + O2 + H = OH + O 9.756E13 0.00 62.11 0.0 0.0 0.0 + O2 + CH3 = CH2O + OH 3.31E11 0.00 37.42 0.0 0.0 0.0 + O2 + C2H = HCCO + O 9.05E12 0.00 0.00 0.0 0.0 0.0 + O2 + C3H2 = HCO + HCCO 1.00E13 0.00 0.00 0.0 0.0 0.0 + O2 + H2CCCH = CH2CO + HCO 3.01E10 0.00 12.00 0.0 0.0 0.0 + H2O2 + H = OH + H2O 1.02E13 0.00 14.97 0.0 0.0 0.0 + CH3 + CH3 = C2H5 + H 3.01E13 0.00 56.54 0.0 0.0 0.0 + H + HO2 = OH + OH 1.69E14 0.00 3.66 0.0 0.0 0.0 + H + HO2 = H2O + O 3.01E13 0.00 7.20 0.0 0.0 0.0 + H + CH2OH = CH3 + OH 1.02E13 0.00 0.00 0.0 0.0 0.0 + CH3 + O = CH2O + H 8.43E13 0.00 0.00 0.0 0.0 0.0 + CH3 + HO2 = CH3O + OH 1.80E13 0.00 0.00 0.0 0.0 0.0 + C2H + OH = HCCO + H 2.00E13 0.00 0.00 0.0 0.0 0.0 + C2H5 + O = CH2O + CH3 6.62E13 0.00 0.00 0.0 0.0 0.0 + O2 + CH3 = CH3O + O 4.40E13 0.00 131.37 0.0 0.0 0.0 + OH + OH = O + H2O 1.51E09 1.14 0.42 0.0 0.0 0.0 + -Reactions: -C2H2 + O <=> CH2 + CO 2.170e+00 2.100 1570.27 0 0 0 -C2H2 + O <=> HCCO + H 5.060e+00 2.100 1570.27 0 0 0 -C4H2 + O <=> C3H2 + CO 7.890e+06 0.000 1347.99 0 0 0 -O2 + CO <=> CO2 + O 1.260e+07 0.000 47060.23 0 0 0 -O2 + CH <=> CO + OH 1.660e+07 0.000 0.00 0 0 0 -O2 + CH <=> CO2 + H 1.660e+07 0.000 0.00 0 0 0 -O2 + CH2 <=> CO2 + H2 5.430e+06 0.000 1491.40 0 0 0 -O2 + CH2 <=> CO2 + H + H 5.430e+06 0.000 1491.40 0 0 0 -O2 + CH2 <=> CO + OH + H 8.150e+06 0.000 1491.40 0 0 0 -O2 + CH2 <=> CO + H2O 1.480e+06 0.000 1491.40 0 0 0 -O2 + CH2 <=> CH2O + O 4.200e+06 0.000 1491.40 0 0 0 -O2 + CH2(S) <=> CO + OH + H 3.130e+07 0.000 0.00 0 0 0 -O2 + HCO <=> HO2 + CO 3.010e+06 0.000 0.00 0 0 0 -O2 + HCCO <=> CO + CO + OH 1.630e+06 0.000 855.64 0 0 0 -CO + OH <=> CO2 + H 1.660e+01 1.300 -764.82 0 0 0 -CO + HO2 <=> CO2 + OH 1.510e+08 0.000 23666.35 0 0 0 -CO + CH <=> HCCO 2.770e+05 0.000 -1708.89 0 0 0 -CO2 + CH <=> HCO + CO 3.430e+06 0.000 685.95 0 0 0 -CO2 + CH2 <=> CH2O + CO 2.350e+04 0.000 0.00 0 0 0 -CH2CO + H <=> CH3 + CO 1.810e+07 0.000 3377.15 0 0 0 -CH2CO + O <=> CH2 + CO2 1.330e+06 0.000 1350.38 0 0 0 -CH2CO + O <=> CH2O + CO 4.580e+05 0.000 1350.38 0 0 0 -CH2CO + O <=> HCO + H + CO 2.520e+05 0.000 1350.38 0 0 0 -CH2CO + O <=> HCO + HCO 2.520e+05 0.000 1350.38 0 0 0 -CH2CO + OH <=> CH3 + CO2 2.520e+06 0.000 0.00 0 0 0 -CH2CO + OH <=> CH2OH + CO 4.680e+06 0.000 0.00 0 0 0 -H + HCO <=> CO + H2 9.030e+07 0.000 0.00 0 0 0 -H + HCCO <=> CH2 + CO 1.510e+08 0.000 0.00 0 0 0 -CH + O <=> CO + H 3.970e+07 0.000 0.00 0 0 0 -CH3 + HCO <=> CH4 + CO 1.200e+08 0.000 0.00 0 0 0 -C2H + O <=> CH + CO 1.000e+07 0.000 0.00 0 0 0 -C2H + OH <=> CH2 + CO 1.810e+07 0.000 0.00 0 0 0 -C2H3 + O <=> CO + CH3 3.000e+07 0.000 0.00 0 0 0 -H2CCCH + O <=> C2H2 + CO + H 1.390e+08 0.000 0.00 0 0 0 -O + HCO <=> CO + OH 3.010e+07 0.000 0.00 0 0 0 -O + HCCO <=> H + CO + CO 9.640e+07 0.000 0.00 0 0 0 -OH + HCO <=> H2O + CO 1.020e+08 0.000 0.00 0 0 0 -OH + HCCO <=> HCO + HCO 1.000e+07 0.000 0.00 0 0 0 -OH + HCCO <=> CH2O + CO 1.000e+07 0.000 0.00 0 0 0 -HCO + HCO <=> CH2O + CO 3.010e+07 0.000 0.00 0 0 0 -HCCO + HCCO <=> C2H2 + CO + CO 1.000e+07 0.000 0.00 0 0 0 -CH + HCCO <=> C2H2 + CO 5.000e+07 0.000 0.00 0 0 0 -CH2 + O <=> CO + H + H 7.200e+07 0.000 0.00 0 0 0 -CH2 + O <=> CO + H2 4.800e+07 0.000 0.00 0 0 0 -CH2 + HCO <=> CH3 + CO 1.810e+07 0.000 0.00 0 0 0 -CH2 + HCCO <=> C2H3 + CO 3.000e+07 0.000 0.00 0 0 0 -O2 + C2H <=> CO2 + CH 9.050e+06 0.000 0.00 0 0 0 -O + HCO <=> CO2 + H 3.010e+07 0.000 0.00 0 0 0 -CH4 + CH <=> C2H4 + H 3.010e+07 0.000 -396.75 0 0 0 -C2H2 + CH <=> C2H + CH2 2.110e+08 0.000 -121.89 0 0 0 -C2H4 + CH <=> C3H4 + H 1.320e+08 0.000 -344.17 0 0 0 -C2H6 + CH <=> C2H4 + CH3 1.080e+08 0.000 -262.91 0 0 0 -CH2O + CH <=> CH2 + HCO 9.640e+07 0.000 -516.25 0 0 0 -H + CH2 <=> CH + H2 6.020e+06 0.000 -1787.76 0 0 0 -CH + CH2 <=> C2H2 + H 4.000e+07 0.000 0.00 0 0 0 -CH + CH3 <=> C2H3 + H 3.000e+07 0.000 0.00 0 0 0 -CH + C2H3 <=> CH2 + C2H2 5.000e+07 0.000 0.00 0 0 0 -CH + OH <=> HCO + H 3.000e+07 0.000 0.00 0 0 0 -CH2 + CH2 <=> C2H2 + H2 1.200e+07 0.000 795.89 0 0 0 -CH2 + CH2 <=> C2H2 + H + H 1.080e+08 0.000 795.89 0 0 0 -CH2 + CH3 <=> C2H4 + H 4.220e+07 0.000 0.00 0 0 0 -CH2 + C2H3 <=> C2H2 + CH3 1.810e+07 0.000 0.00 0 0 0 -CH2 + OH <=> CH2O + H 1.810e+07 0.000 0.00 0 0 0 -CH2 + HCCO <=> C2H + CH2O 1.000e+07 0.000 2000.48 0 0 0 -CH4 + CH2 <=> CH3 + CH3 4.300e+06 0.000 10038.24 0 0 0 -CH4 + CH2(S) <=> CH3 + CH3 7.000e+07 0.000 0.00 0 0 0 -C2H2 + CH2 <=> C3H4 1.200e+07 0.000 6618.07 0 0 0 -C2H2 + CH2(S) <=> H2CCCH + H 1.750e+08 0.000 0.00 0 0 0 -H + CH2(S) <=> CH2 + H 2.000e+08 0.000 0.00 0 0 0 -H2 + CH2(S) <=> CH3 + H 7.230e+07 0.000 0.00 0 0 0 -C2H4 + CH2(S) <=> C3H6 9.640e+07 0.000 0.00 0 0 0 -C2H6 + CH2(S) <=> CH3 + C2H5 2.400e+08 0.000 0.00 0 0 0 -CH3 + OH <=> CH2(S) + H2O 7.230e+07 0.000 2782.03 0 0 0 -C2H2 + C2H2 <=> H2CCCCH + H 2.000e+03 0.000 57839.39 0 0 0 -C2H2 + C2H <=> C4H2 + H 9.030e+07 0.000 0.00 0 0 0 -C2H4 + O <=> H + CH2HCO 4.740e+00 1.880 179.25 0 0 0 -C2H4 + O <=> CH3 + HCO 8.130e+00 1.880 179.25 0 0 0 -C2H4 + O <=> CH2CO + H2 6.800e-01 1.880 179.25 0 0 0 -C4H2 + OH <=> C3H2 + HCO 6.680e+06 0.000 -408.70 0 0 0 -O2 + H + H2O <=> HO2 + H2O 6.890e+03 0.000 -2086.52 0 0 0 -O2 + H <=> OH + O 9.756e+07 0.000 14844.65 0 0 0 -O2 + CH3 <=> CH2O + OH 3.310e+05 0.000 8943.59 0 0 0 -O2 + C2H <=> HCCO + O 9.050e+06 0.000 0.00 0 0 0 -O2 + C3H2 <=> HCO + HCCO 1.000e+07 0.000 0.00 0 0 0 -O2 + H2CCCH <=> CH2CO + HCO 3.010e+04 0.000 2868.07 0 0 0 -H2O2 + H <=> OH + H2O 1.020e+07 0.000 3577.92 0 0 0 -CH3 + CH3 <=> C2H5 + H 3.010e+07 0.000 13513.38 0 0 0 -H + HO2 <=> OH + OH 1.690e+08 0.000 874.76 0 0 0 -H + HO2 <=> H2O + O 3.010e+07 0.000 1720.84 0 0 0 -H + CH2OH <=> CH3 + OH 1.020e+07 0.000 0.00 0 0 0 -CH3 + O <=> CH2O + H 8.430e+07 0.000 0.00 0 0 0 -CH3 + HO2 <=> CH3O + OH 1.800e+07 0.000 0.00 0 0 0 -C2H + OH <=> HCCO + H 2.000e+07 0.000 0.00 0 0 0 -C2H5 + O <=> CH2O + CH3 6.620e+07 0.000 0.00 0 0 0 -O2 + CH3 <=> CH3O + O 4.400e+07 0.000 31398.18 0 0 0 -OH + OH <=> O + H2O 1.510e+03 1.140 100.38 0 0 0 diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version2/species.txt b/output/RMG_database/kinetics_libraries/combustion_core/version2/species.txt index 088e78636f..4057519bb0 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version2/species.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version2/species.txt @@ -1,139 +1,145 @@ -C2H -1 C 0 {2,T} -2 C 1 {1,T} +// small molecule oxidation library, species file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html +// Note: every species except C in Leeds mechanism are included in our small molecule oxidation library +// some quesion remained: is C3H2 singlet or triplet? I made it triplet, need to be clarified. -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} -C2H3 -1 C 0 {2,D} -2 C 1 {1,D} +H2 +1 H 0 {2,S} +2 H 0 {1,S} -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +CH4 +1 C 0 -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} -C3H2 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {3,S} -3 C 2S {1,S} {2,S} +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} C3H4 -1 C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 0 {1,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} C3H6 -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} -4 C 0 {2,T} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -CH -1 C 3 +O2 +1 O 1 {2,S} +2 O 1 {1,S} -CH2 -1 C 2T +H2O +1 O 0 -CH2(S) -1 C 2S +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +CO +1 C 2T {2,D} +2 O 0 {1,D} -CH2HCO -1 C 1 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} CH2O -1 C 0 {2,D} -2 O 0 {1,D} +1 C 0 {2,D} +2 O 0 {1,D} -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} +CH2CO +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -CH3 -1 C 1 +H +1 H 1 -CH3O -1 C 0 {2,S} -2 O 1 {1,S} +CH +1 C 3 -CH4 -1 C 0 +CH2 +1 C 2T -CO -1 C 2T {2,D} -2 O 0 {1,D} +CH2(S) +1 C 2S -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +CH3 +1 C 1 -H -1 H 1 +C2H +1 C 1 {2,T} +2 C 0 {1,T} -H2 -1 H 0 {2,S} -2 H 0 {1,S} +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} -H2CCCCH -1 C 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} -H2CCCH -1 C 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} +C3H2 +1 C 2S {2,S} {3,S} +2 C 0 {1,S} {3,D} +3 C 0 {1,S} {2,D} -H2O -1 O 0 +H2CCCH +1 C 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} +H2CCCCH +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -HCCO -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 O 0 {1,D} +O +1 O 2T -HCO -1 C 1 {2,D} -2 O 0 {1,D} +OH +1 O 1 HO2 -1 O 0 {2,S} -2 O 1 {1,S} +1 O 1 {2,S} +2 O 0 {1,S} -O -1 O 2T +HCO +1 C 1 {2,D} +2 O 0 {1,D} -O2 -1 O 1 {2,S} -2 O 1 {1,S} +CH3O +1 C 0 {2,S} +2 O 1 {1,S} -OH -1 O 1 +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} +HCCO +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} + +CH2HCO +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version3/pdepreactions.txt b/output/RMG_database/kinetics_libraries/combustion_core/version3/pdepreactions.txt index 0280796068..c429aa36c0 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version3/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version3/pdepreactions.txt @@ -1,53 +1,57 @@ -Unit: -A: mol/m3/s -E: cal/mol - -Reactions: -CO + O + M <=> CO2 + M 1.540e+09 0.000 3001.91 0 0 0 -H2O/6.50/ CH4/3.00/ AR/0.35/ CO/0.75/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ - -CH2O + M <=> HCO + H + M 1.400e+36 -5.540 96696.94 0 0 0 -CO2/1.50/ AR/0.35/ N2/0.40/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ O2/0.40/ - -CH2O + M <=> H2 + CO + M 3.260e+36 -5.540 96696.94 0 0 0 -O2/0.40/ AR/0.35/ CO2/1.50/ N2/0.40/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ - -CH2CO + M <=> CH2 + CO + M 6.570e+15 0.000 57607.55 0 0 0 -N2/0.40/ AR/0.35/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ O2/0.40/ CO2/1.50/ - -HCO + M <=> H + CO + M 4.490e+14 0.000 15757.65 0 0 0 -CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ H2O/6.50/ - -CH2(S) + M <=> CH2 + M 1.510e+13 0.000 0.00 0 0 0 -O2/0.40/ CO2/1.50/ AR/0.24/ N2/0.40/ C2H6/1.44/ C2H2/3.20/ H2O/6.50/ CH4/0.48/ C2H4/1.60/ CO/0.75/ - -CH3 + M <=> CH2 + H + M 2.910e+16 0.000 90616.63 0 0 0 -O2/0.40/ H2O/6.50/ CO2/1.50/ N2/0.40/ C2H6/3.00/ CH4/3.00/ AR/0.35/ CO/0.75/ - -C2H4 + M <=> C2H2 + H2 + M 9.970e+16 0.000 71539.20 0 0 0 -C2H6/3.00/ CH4/3.00/ H2O/6.50/ CO/0.75/ O2/0.40/ AR/0.35/ CO2/1.50/ N2/0.40/ - -O + O + M <=> O2 + M 5.400e+07 0.000 -1787.76 0 0 0 -CH4/3.00/ AR/0.35/ CO/0.75/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ H2O/6.50/ - -O2 + H + M <=> HO2 + M 2.100e+12 -0.800 0.00 0 0 0 -H2O/0.00/ N2/0.67/ C2H6/3.00/ CH4/3.00/ CO/0.75/ AR/0.29/ O2/0.40/ CO2/1.50/ - -C2H4 + M <=> C2H3 + H + M 7.400e+17 0.000 96579.83 0 0 0 -CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ H2O/6.50/ N2/0.40/ C2H6/3.00/ - -H + H + M <=> H2 + M 1.870e+12 -1.000 0.00 0 0 0 -CO2/1.50/ H2/0.00/ N2/0.40/ C2H6/3.00/ AR/0.35/ H2O/6.50/ CH4/3.00/ CO/0.75/ O2/0.40/ - -H + O + M <=> OH + M 1.180e+13 -1.000 0.00 0 0 0 -CO2/1.50/ AR/0.35/ N2/0.40/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ O2/0.40/ - -H + OH + M <=> H2O + M 5.530e+16 -2.000 0.00 0 0 0 -CO/0.75/ H2O/2.55/ O2/0.40/ CO2/1.50/ AR/0.15/ N2/0.40/ C2H6/3.00/ CH4/3.00/ - -CH3O + M <=> CH2O + H + M 1.550e+14 0.000 13494.26 0 0 0 -N2/0.40/ C2H6/3.00/ H2O/6.50/ AR/0.35/ CH4/3.00/ CO/0.75/ O2/0.40/ CO2/1.50/ - -CH2OH + M <=> CH2O + H + M 1.260e+16 0.000 30019.12 0 0 0 -AR/0.35/ CH4/3.00/ H2O/6.50/ CO/0.75/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ - +// small molecule oxidation library, third body reaction file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html + +Unit: +A: mol/cm3/s +E: kJ/mol + +Reactions: + CO + O + M = CO2 + M 1.54E15 0.00 12.56 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2O + M = HCO + H + M 1.40E36 -5.54 404.58 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2O + M = H2 + CO + M 3.26E36 -5.54 404.58 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2CO + M = CH2 + CO + M 6.57E15 0.00 241.03 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + HCO + M = H + CO + M 4.49E14 0.00 65.93 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2(S) + M = CH2 + M 1.51E13 0.00 0.00 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.48/ C2H2/3.2/ C2H4/1.6/ C2H6/1.44/ AR/0.24/ + + CH3 + M = CH2 + H + M 2.91E16 0.00 379.14 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + C2H4 + M = C2H2 + H2 + M 9.97E16 0.00 299.32 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + O + O + M = O2 + M 5.40E13 0.00 -7.48 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + O2 + H + M = HO2 + M 2.10E18 -0.8 0.00 0.0 0.0 0.0 +N2/0.67/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ + + C2H4 + M = C2H3 + H + M 7.40E17 0.00 404.09 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + H + H + M = H2 + M 1.87E18 -1.00 0.00 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ H2/0.0/ C2H6/3.0/ AR/0.35/ + + H + O + M = OH + M 1.18E19 -1.0 0.00 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + H + OH + M = H2O + M 5.53E+22 -2.0 0.00 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/2.55/ CH4/3.0/ C2H6/3.0/ AR/0.15/ + + CH3O + M = CH2O + H + M 1.55E14 0.00 56.46 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2OH + M = CH2O + H + M 1.26E16 0.00 125.60 0.0 0.0 0.0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version3/reactions.txt b/output/RMG_database/kinetics_libraries/combustion_core/version3/reactions.txt index 999a032d1c..62782b24e9 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version3/reactions.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version3/reactions.txt @@ -1,137 +1,154 @@ +// small molecule oxidation library, reaction file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html + Unit: -A: mol/m3/s -E: cal/mol +A: mol/cm3/s +E: kJ/mol + +Reactions: +// part with CO + C2H2 + O = CH2 + CO 2.17E06 2.1 6.57 0.0 0.0 0.0 + C2H2 + O = HCCO + H 5.06E06 2.1 6.57 0.0 0.0 0.0 + C4H2 + O = C3H2 + CO 7.89E12 0.00 5.64 0.0 0.0 0.0 + O2 + CO = CO2 + O 1.26E13 0.00 196.90 0.0 0.0 0.0 + O2 + CH = CO + OH 1.66E13 0.00 0.00 0.0 0.0 0.0 + O2 + CH = CO2 + H 1.66E13 0.00 0.00 0.0 0.0 0.0 + O2 + CH2 = CO2 + H2 5.43E12 0.00 6.24 0.0 0.0 0.0 + O2 + CH2 = CO2 + H + H 5.43E12 0.00 6.24 0.0 0.0 0.0 + O2 + CH2 = CO + OH + H 8.15E12 0.00 6.24 0.0 0.0 0.0 + O2 + CH2 = CO + H2O 1.48E12 0.00 6.24 0.0 0.0 0.0 + O2 + CH2 = CH2O + O 4.20E12 0.00 6.24 0.0 0.0 0.0 + O2 + CH2(S) = CO + OH + H 3.13E13 0.00 0.00 0.0 0.0 0.0 + O2 + HCO = HO2 + CO 3.01E12 0.00 0.00 0.0 0.0 0.0 + O2 + HCCO = CO + CO + OH 1.63E12 0.00 3.58 0.0 0.0 0.0 + CO + OH = CO2 + H 1.66E07 1.30 -3.20 0.0 0.0 0.0 + CO + HO2 = CO2 + OH 1.51E14 0.00 99.02 0.0 0.0 0.0 + CO + CH = HCCO 2.77E11 0.00 -7.15 0.0 0.0 0.0 + CO2 + CH = HCO + CO 3.43E12 0.00 2.87 0.0 0.0 0.0 + CO2 + CH2 = CH2O + CO 2.35E10 0.00 0.00 0.0 0.0 0.0 + CH2CO + H = CH3 + CO 1.81E13 0.00 14.13 0.0 0.0 0.0 + CH2CO + O = CH2 + CO2 1.33E12 0.00 5.65 0.0 0.0 0.0 + CH2CO + O = CH2O + CO 4.58E11 0.00 5.65 0.0 0.0 0.0 + CH2CO + O = HCO + H + CO 2.52E11 0.00 5.65 0.0 0.0 0.0 + CH2CO + O = HCO + HCO 2.52E11 0.00 5.65 0.0 0.0 0.0 + CH2CO + OH = CH3 + CO2 2.52E12 0.00 0.00 0.0 0.0 0.0 + CH2CO + OH = CH2OH + CO 4.68E12 0.00 0.00 0.0 0.0 0.0 + H + HCO = CO + H2 9.03E13 0.00 0.00 0.0 0.0 0.0 + H + HCCO = CH2 + CO 1.51E14 0.00 0.00 0.0 0.0 0.0 + CH + O = CO + H 3.97E13 0.00 0.00 0.0 0.0 0.0 + CH3 + HCO = CH4 + CO 1.20E14 0.00 0.00 0.0 0.0 0.0 + C2H + O = CH + CO 1.00E13 0.00 0.00 0.0 0.0 0.0 + C2H + OH = CH2 + CO 1.81E13 0.00 0.00 0.0 0.0 0.0 + C2H3 + O = CO + CH3 3.00E13 0.00 0.00 0.0 0.0 0.0 + H2CCCH + O = C2H2 + CO + H 1.39E14 0.00 0.00 0.0 0.0 0.0 + O + HCO = CO + OH 3.01E13 0.00 0.00 0.0 0.0 0.0 + O + HCCO = H + CO + CO 9.64E13 0.00 0.00 0.0 0.0 0.0 + OH + HCO = H2O + CO 1.02E14 0.00 0.00 0.0 0.0 0.0 + OH + HCCO = HCO + HCO 1.00E13 0.00 0.00 0.0 0.0 0.0 + OH + HCCO = CH2O + CO 1.00E13 0.00 0.00 0.0 0.0 0.0 + HCO + HCO = CH2O + CO 3.01E13 0.00 0.00 0.0 0.0 0.0 + HCCO + HCCO = C2H2 + CO + CO 1.00E13 0.00 0.00 0.0 0.0 0.0 + CH + HCCO = C2H2 + CO 5.00E13 0.00 0.00 0.0 0.0 0.0 + CH2 + O = CO + H + H 7.20E13 0.00 0.00 0.0 0.0 0.0 + CH2 + O = CO + H2 4.80E13 0.00 0.00 0.0 0.0 0.0 + CH2 + HCO = CH3 + CO 1.81E13 0.00 0.00 0.0 0.0 0.0 + CH2 + HCCO = C2H3 + CO 3.00E13 0.00 0.00 0.0 0.0 0.0 + +// part with CO2 + O2 + C2H = CO2 + CH 9.05E12 0.00 0.00 0.0 0.0 0.0 + O + HCO = CO2 + H 3.01E13 0.00 0.00 0.0 0.0 0.0 + +// part with CH + CH4 + CH = C2H4 + H 3.01E13 0.00 -1.66 0.0 0.0 0.0 + C2H2 + CH = C2H + CH2 2.11E14 0.00 -0.51 0.0 0.0 0.0 + C2H4 + CH = C3H4 + H 1.32E14 0.00 -1.44 0.0 0.0 0.0 + C2H6 + CH = C2H4 + CH3 1.08E14 0.00 -1.10 0.0 0.0 0.0 + CH2O + CH = CH2 + HCO 9.64E13 0.00 -2.16 0.0 0.0 0.0 + H + CH2 = CH + H2 6.02E12 0.00 -7.48 0.0 0.0 0.0 + CH + CH2 = C2H2 + H 4.00E13 0.00 0.00 0.0 0.0 0.0 + CH + CH3 = C2H3 + H 3.00E13 0.00 0.00 0.0 0.0 0.0 + CH + C2H3 = CH2 + C2H2 5.00E13 0.00 0.00 0.0 0.0 0.0 + CH + OH = HCO + H 3.00E13 0.00 0.00 0.0 0.0 0.0 + +// part with CH2 and CH2(S) + CH2 + CH2 = C2H2 + H2 1.20E13 0.00 3.33 0.0 0.0 0.0 + CH2 + CH2 = C2H2 + H + H 1.08E14 0.00 3.33 0.0 0.0 0.0 + CH2 + CH3 = C2H4 + H 4.22E13 0.00 0.00 0.0 0.0 0.0 + CH2 + C2H3 = C2H2 + CH3 1.81E13 0.00 0.00 0.0 0.0 0.0 + CH2 + OH = CH2O + H 1.81E13 0.00 0.00 0.0 0.0 0.0 + CH2 + HCCO = C2H + CH2O 1.00E13 0.00 8.37 0.0 0.0 0.0 + CH4 + CH2 = CH3 + CH3 4.30E12 0.00 42.00 0.0 0.0 0.0 + CH4 + CH2(S) = CH3 + CH3 7.00E13 0.00 0.00 0.0 0.0 0.0 + C2H2 + CH2 = C3H4 1.20E13 0.00 27.69 0.0 0.0 0.0 + C2H2 + CH2(S) = H2CCCH + H 1.75E14 0.00 0.00 0.0 0.0 0.0 + H + CH2(S) = CH2 + H 2.00E14 0.00 0.00 0.0 0.0 0.0 + H2 + CH2(S) = CH3 + H 7.23E13 0.00 0.00 0.0 0.0 0.0 + C2H4 + CH2(S) = C3H6 9.64E13 0.00 0.00 0.0 0.0 0.0 + C2H6 + CH2(S) = CH3 + C2H5 2.40E14 0.00 0.00 0.0 0.0 0.0 + CH3 + OH = CH2(S) + H2O 7.23E13 0.00 11.64 0.0 0.0 0.0 + +// others + C2H2 + C2H2 = H2CCCCH+ H 2.00E09 0.00 242.00 0.0 0.0 0.0 + C2H2 + C2H = C4H2 + H 9.03E13 0.00 0.00 0.0 0.0 0.0 + C2H4 + O = H + CH2HCO 4.74E06 1.88 0.75 0.0 0.0 0.0 + C2H4 + O = CH3 + HCO 8.13E06 1.88 0.75 0.0 0.0 0.0 + C2H4 + O = CH2CO + H2 6.80E05 1.88 0.75 0.0 0.0 0.0 + C4H2 + OH = C3H2 + HCO 6.68E12 0.00 -1.71 0.0 0.0 0.0 + O2 + H + H2O = HO2 + H2O 6.89E15 0.0 -8.73 0.0 0.0 0.0 + O2 + H = OH + O 9.756E13 0.00 62.11 0.0 0.0 0.0 + O2 + CH3 = CH2O + OH 3.31E11 0.00 37.42 0.0 0.0 0.0 + O2 + C2H = HCCO + O 9.05E12 0.00 0.00 0.0 0.0 0.0 + O2 + C3H2 = HCO + HCCO 1.00E13 0.00 0.00 0.0 0.0 0.0 + O2 + H2CCCH = CH2CO + HCO 3.01E10 0.00 12.00 0.0 0.0 0.0 + H2O2 + H = OH + H2O 1.02E13 0.00 14.97 0.0 0.0 0.0 + CH3 + CH3 = C2H5 + H 3.01E13 0.00 56.54 0.0 0.0 0.0 + H + HO2 = OH + OH 1.69E14 0.00 3.66 0.0 0.0 0.0 + H + HO2 = H2O + O 3.01E13 0.00 7.20 0.0 0.0 0.0 + H + CH2OH = CH3 + OH 1.02E13 0.00 0.00 0.0 0.0 0.0 + CH3 + O = CH2O + H 8.43E13 0.00 0.00 0.0 0.0 0.0 + CH3 + HO2 = CH3O + OH 1.80E13 0.00 0.00 0.0 0.0 0.0 + C2H + OH = HCCO + H 2.00E13 0.00 0.00 0.0 0.0 0.0 + C2H5 + O = CH2O + CH3 6.62E13 0.00 0.00 0.0 0.0 0.0 + O2 + CH3 = CH3O + O 4.40E13 0.00 131.37 0.0 0.0 0.0 + OH + OH = O + H2O 1.51E09 1.14 0.42 0.0 0.0 0.0 + +// new adding from version 2 to version 3 + H2 + O = OH + H 5.12E04 2.67 26.27 0.0 0.0 0.0 + H2O + H = H2 + OH 4.52E08 1.6 77.08 0.0 0.0 0.0 + CH4 + O = CH3 + OH 7.23E08 1.56 35.5 0.0 0.0 0.0 + CH4 + OH = CH3 + H2O 1.57E07 1.83 11.64 0.0 0.0 0.0 + C2H2 + OH = C2H + H2O 6.00E13 0.00 54.04 0.0 0.0 0.0 + C2H4 + H = C2H3 + H2 5.42E14 0.00 62.36 0.0 0.0 0.0 + C2H4 + OH = C2H3 + H2O 2.05E13 0.00 24.86 0.0 0.0 0.0 + C2H6 + H = C2H5 + H2 1.45E09 1.5 31.01 0.0 0.0 0.0 + C2H6 + CH3 = C2H5 + CH4 1.51E-7 6.0 25.30 0.0 0.0 0.0 + C2H6 + O = C2H5 + OH 1.00E09 1.5 24.28 0.0 0.0 0.0 + C2H6 + OH = C2H5 + H2O 7.23E06 2.00 3.62 0.0 0.0 0.0 + C2H6 + HO2 = H2O2 + C2H5 1.32E13 0.00 85.63 0.0 0.0 0.0 + O2 + CH2O = HCO + HO2 6.02E13 0.00 170.11 0.0 0.0 0.0 + O2 + CH3O = CH2O + HO2 2.17E10 0.00 7.32 0.0 0.0 0.0 + H2O2 + H = HO2 + H2 1.69E12 0.00 15.71 0.0 0.0 0.0 + H2O2 + O = OH + HO2 6.62E11 0.00 16.63 0.0 0.0 0.0 + H2O2 + OH = H2O + HO2 7.83E12 0.00 5.57 0.0 0.0 0.0 + CH2O + H = HCO + H2 1.26E08 1.62 9.06 0.0 0.0 0.0 + CH2O + CH3 = CH4 + HCO 7.83E-08 6.1 8.23 0.0 0.0 0.0 + CH2O + O = HCO + OH 4.16E11 0.57 11.56 0.0 0.0 0.0 + CH2O + OH = HCO + H2O 3.43E09 1.18 -1.87 0.0 0.0 0.0 + H + HO2 = H2 + O2 4.28E13 0.00 5.90 0.0 0.0 0.0 + H + CH3O = CH2O + H2 1.81E13 0.00 0.00 0.0 0.0 0.0 + O + HO2 = O2 + OH 3.19E13 0.00 0.00 0.0 0.0 0.0 + OH + HO2 = H2O + O2 2.89E13 0.00 -2.08 0.0 0.0 0.0 -Reactions: -C2H2 + O <=> CH2 + CO 2.170e+00 2.100 1570.27 0 0 0 -C2H2 + O <=> HCCO + H 5.060e+00 2.100 1570.27 0 0 0 -C4H2 + O <=> C3H2 + CO 7.890e+06 0.000 1347.99 0 0 0 -O2 + CO <=> CO2 + O 1.260e+07 0.000 47060.23 0 0 0 -O2 + CH <=> CO + OH 1.660e+07 0.000 0.00 0 0 0 -O2 + CH <=> CO2 + H 1.660e+07 0.000 0.00 0 0 0 -O2 + CH2 <=> CO2 + H2 5.430e+06 0.000 1491.40 0 0 0 -O2 + CH2 <=> CO2 + H + H 5.430e+06 0.000 1491.40 0 0 0 -O2 + CH2 <=> CO + OH + H 8.150e+06 0.000 1491.40 0 0 0 -O2 + CH2 <=> CO + H2O 1.480e+06 0.000 1491.40 0 0 0 -O2 + CH2 <=> CH2O + O 4.200e+06 0.000 1491.40 0 0 0 -O2 + CH2(S) <=> CO + OH + H 3.130e+07 0.000 0.00 0 0 0 -O2 + HCO <=> HO2 + CO 3.010e+06 0.000 0.00 0 0 0 -O2 + HCCO <=> CO + CO + OH 1.630e+06 0.000 855.64 0 0 0 -CO + OH <=> CO2 + H 1.660e+01 1.300 -764.82 0 0 0 -CO + HO2 <=> CO2 + OH 1.510e+08 0.000 23666.35 0 0 0 -CO + CH <=> HCCO 2.770e+05 0.000 -1708.89 0 0 0 -CO2 + CH <=> HCO + CO 3.430e+06 0.000 685.95 0 0 0 -CO2 + CH2 <=> CH2O + CO 2.350e+04 0.000 0.00 0 0 0 -CH2CO + H <=> CH3 + CO 1.810e+07 0.000 3377.15 0 0 0 -CH2CO + O <=> CH2 + CO2 1.330e+06 0.000 1350.38 0 0 0 -CH2CO + O <=> CH2O + CO 4.580e+05 0.000 1350.38 0 0 0 -CH2CO + O <=> HCO + H + CO 2.520e+05 0.000 1350.38 0 0 0 -CH2CO + O <=> HCO + HCO 2.520e+05 0.000 1350.38 0 0 0 -CH2CO + OH <=> CH3 + CO2 2.520e+06 0.000 0.00 0 0 0 -CH2CO + OH <=> CH2OH + CO 4.680e+06 0.000 0.00 0 0 0 -H + HCO <=> CO + H2 9.030e+07 0.000 0.00 0 0 0 -H + HCCO <=> CH2 + CO 1.510e+08 0.000 0.00 0 0 0 -CH + O <=> CO + H 3.970e+07 0.000 0.00 0 0 0 -CH3 + HCO <=> CH4 + CO 1.200e+08 0.000 0.00 0 0 0 -C2H + O <=> CH + CO 1.000e+07 0.000 0.00 0 0 0 -C2H + OH <=> CH2 + CO 1.810e+07 0.000 0.00 0 0 0 -C2H3 + O <=> CO + CH3 3.000e+07 0.000 0.00 0 0 0 -H2CCCH + O <=> C2H2 + CO + H 1.390e+08 0.000 0.00 0 0 0 -O + HCO <=> CO + OH 3.010e+07 0.000 0.00 0 0 0 -O + HCCO <=> H + CO + CO 9.640e+07 0.000 0.00 0 0 0 -OH + HCO <=> H2O + CO 1.020e+08 0.000 0.00 0 0 0 -OH + HCCO <=> HCO + HCO 1.000e+07 0.000 0.00 0 0 0 -OH + HCCO <=> CH2O + CO 1.000e+07 0.000 0.00 0 0 0 -HCO + HCO <=> CH2O + CO 3.010e+07 0.000 0.00 0 0 0 -HCCO + HCCO <=> C2H2 + CO + CO 1.000e+07 0.000 0.00 0 0 0 -CH + HCCO <=> C2H2 + CO 5.000e+07 0.000 0.00 0 0 0 -CH2 + O <=> CO + H + H 7.200e+07 0.000 0.00 0 0 0 -CH2 + O <=> CO + H2 4.800e+07 0.000 0.00 0 0 0 -CH2 + HCO <=> CH3 + CO 1.810e+07 0.000 0.00 0 0 0 -CH2 + HCCO <=> C2H3 + CO 3.000e+07 0.000 0.00 0 0 0 -O2 + C2H <=> CO2 + CH 9.050e+06 0.000 0.00 0 0 0 -O + HCO <=> CO2 + H 3.010e+07 0.000 0.00 0 0 0 -CH4 + CH <=> C2H4 + H 3.010e+07 0.000 -396.75 0 0 0 -C2H2 + CH <=> C2H + CH2 2.110e+08 0.000 -121.89 0 0 0 -C2H4 + CH <=> C3H4 + H 1.320e+08 0.000 -344.17 0 0 0 -C2H6 + CH <=> C2H4 + CH3 1.080e+08 0.000 -262.91 0 0 0 -CH2O + CH <=> CH2 + HCO 9.640e+07 0.000 -516.25 0 0 0 -H + CH2 <=> CH + H2 6.020e+06 0.000 -1787.76 0 0 0 -CH + CH2 <=> C2H2 + H 4.000e+07 0.000 0.00 0 0 0 -CH + CH3 <=> C2H3 + H 3.000e+07 0.000 0.00 0 0 0 -CH + C2H3 <=> CH2 + C2H2 5.000e+07 0.000 0.00 0 0 0 -CH + OH <=> HCO + H 3.000e+07 0.000 0.00 0 0 0 -CH2 + CH2 <=> C2H2 + H2 1.200e+07 0.000 795.89 0 0 0 -CH2 + CH2 <=> C2H2 + H + H 1.080e+08 0.000 795.89 0 0 0 -CH2 + CH3 <=> C2H4 + H 4.220e+07 0.000 0.00 0 0 0 -CH2 + C2H3 <=> C2H2 + CH3 1.810e+07 0.000 0.00 0 0 0 -CH2 + OH <=> CH2O + H 1.810e+07 0.000 0.00 0 0 0 -CH2 + HCCO <=> C2H + CH2O 1.000e+07 0.000 2000.48 0 0 0 -CH4 + CH2 <=> CH3 + CH3 4.300e+06 0.000 10038.24 0 0 0 -CH4 + CH2(S) <=> CH3 + CH3 7.000e+07 0.000 0.00 0 0 0 -C2H2 + CH2 <=> C3H4 1.200e+07 0.000 6618.07 0 0 0 -C2H2 + CH2(S) <=> H2CCCH + H 1.750e+08 0.000 0.00 0 0 0 -H + CH2(S) <=> CH2 + H 2.000e+08 0.000 0.00 0 0 0 -H2 + CH2(S) <=> CH3 + H 7.230e+07 0.000 0.00 0 0 0 -C2H4 + CH2(S) <=> C3H6 9.640e+07 0.000 0.00 0 0 0 -C2H6 + CH2(S) <=> CH3 + C2H5 2.400e+08 0.000 0.00 0 0 0 -CH3 + OH <=> CH2(S) + H2O 7.230e+07 0.000 2782.03 0 0 0 -C2H2 + C2H2 <=> H2CCCCH + H 2.000e+03 0.000 57839.39 0 0 0 -C2H2 + C2H <=> C4H2 + H 9.030e+07 0.000 0.00 0 0 0 -C2H4 + O <=> H + CH2HCO 4.740e+00 1.880 179.25 0 0 0 -C2H4 + O <=> CH3 + HCO 8.130e+00 1.880 179.25 0 0 0 -C2H4 + O <=> CH2CO + H2 6.800e-01 1.880 179.25 0 0 0 -C4H2 + OH <=> C3H2 + HCO 6.680e+06 0.000 -408.70 0 0 0 -O2 + H + H2O <=> HO2 + H2O 6.890e+03 0.000 -2086.52 0 0 0 -O2 + H <=> OH + O 9.756e+07 0.000 14844.65 0 0 0 -O2 + CH3 <=> CH2O + OH 3.310e+05 0.000 8943.59 0 0 0 -O2 + C2H <=> HCCO + O 9.050e+06 0.000 0.00 0 0 0 -O2 + C3H2 <=> HCO + HCCO 1.000e+07 0.000 0.00 0 0 0 -O2 + H2CCCH <=> CH2CO + HCO 3.010e+04 0.000 2868.07 0 0 0 -H2O2 + H <=> OH + H2O 1.020e+07 0.000 3577.92 0 0 0 -CH3 + CH3 <=> C2H5 + H 3.010e+07 0.000 13513.38 0 0 0 -H + HO2 <=> OH + OH 1.690e+08 0.000 874.76 0 0 0 -H + HO2 <=> H2O + O 3.010e+07 0.000 1720.84 0 0 0 -H + CH2OH <=> CH3 + OH 1.020e+07 0.000 0.00 0 0 0 -CH3 + O <=> CH2O + H 8.430e+07 0.000 0.00 0 0 0 -CH3 + HO2 <=> CH3O + OH 1.800e+07 0.000 0.00 0 0 0 -C2H + OH <=> HCCO + H 2.000e+07 0.000 0.00 0 0 0 -C2H5 + O <=> CH2O + CH3 6.620e+07 0.000 0.00 0 0 0 -O2 + CH3 <=> CH3O + O 4.400e+07 0.000 31398.18 0 0 0 -OH + OH <=> O + H2O 1.510e+03 1.140 100.38 0 0 0 -H2 + O <=> OH + H 5.120e-02 2.670 6278.68 0 0 0 -H2O + H <=> H2 + OH 4.520e+02 1.600 18422.56 0 0 0 -CH4 + O <=> CH3 + OH 7.230e+02 1.560 8484.70 0 0 0 -CH4 + OH <=> CH3 + H2O 1.570e+01 1.830 2782.03 0 0 0 -C2H2 + OH <=> C2H + H2O 6.000e+07 0.000 12915.87 0 0 0 -C2H4 + H <=> C2H3 + H2 5.420e+08 0.000 14904.40 0 0 0 -C2H4 + OH <=> C2H3 + H2O 2.050e+07 0.000 5941.68 0 0 0 -C2H6 + H <=> C2H5 + H2 1.450e+03 1.500 7411.57 0 0 0 -C2H6 + CH3 <=> C2H5 + CH4 1.510e-13 6.000 6046.85 0 0 0 -C2H6 + O <=> C2H5 + OH 1.000e+03 1.500 5803.06 0 0 0 -C2H6 + OH <=> C2H5 + H2O 7.230e+00 2.000 865.20 0 0 0 -C2H6 + HO2 <=> H2O2 + C2H5 1.320e+07 0.000 20466.06 0 0 0 -O2 + CH2O <=> HCO + HO2 6.020e+07 0.000 40657.27 0 0 0 -O2 + CH3O <=> CH2O + HO2 2.170e+04 0.000 1749.52 0 0 0 -H2O2 + H <=> HO2 + H2 1.690e+06 0.000 3754.78 0 0 0 -H2O2 + O <=> OH + HO2 6.620e+05 0.000 3974.67 0 0 0 -H2O2 + OH <=> H2O + HO2 7.830e+06 0.000 1331.26 0 0 0 -CH2O + H <=> HCO + H2 1.260e+02 1.620 2165.39 0 0 0 -CH2O + CH3 <=> CH4 + HCO 7.830e-14 6.100 1967.02 0 0 0 -CH2O + O <=> HCO + OH 4.160e+05 0.570 2762.91 0 0 0 -CH2O + OH <=> HCO + H2O 3.430e+03 1.180 -446.94 0 0 0 -H + HO2 <=> H2 + O2 4.280e+07 0.000 1410.13 0 0 0 -H + CH3O <=> CH2O + H2 1.810e+07 0.000 0.00 0 0 0 -O + HO2 <=> O2 + OH 3.190e+07 0.000 0.00 0 0 0 -OH + HO2 <=> H2O + O2 2.890e+07 0.000 -497.13 0 0 0 -O2 + CH3 <=> CH3O2 2.613e+02 0.000 0.00 0 0 0 -O2 + C3H5 <=> C3H5O2 3.056e+01 0.000 0.00 0 0 0 -O2 + C2H5 <=> C2H5O2 1.480e+02 0.000 0.00 0 0 0 -O2 + CH2OH <=> CH3O3_2 5.783e+01 0.000 0.00 0 0 0 -O2 + C3H7 <=> C3H7O2 5.921e+02 0.000 0.00 0 0 0 -C2H4 + H <=> C2H5 7.060e+00 1.280 308.32 0 0 0 -O2 + CH2HCO <=> C2H3O3 1.497e+02 0.000 0.00 0 0 0 -C3H6 + H <=> C3H7 6.949e+05 0.000 372.85 0 0 0 -O2 + HCO <=> CHO3 2.911e+02 0.000 0.00 0 0 0 -CH2O + HO2 <=> CH3O3_1 8.380e-04 0.000 862.55 0 0 0 -C2H5 + C2H4 <=> C4H9 4.807e-08 2.440 1283.46 0 0 0 +// p-dependent pathway fall off factor at T = 715, P = 0.8atm added + O2 + CH3 = CH3O2 2.613E8 0 0 0.0 0.0 0.0 + O2 + C3H5 = C3H5O2 3.0559E7 0 0 0.0 0.0 0.0 + O2 + C2H5 = C2H5O2 1.4796E8 0 0 0.0 0.0 0.0 + O2 + CH2OH = CH3O3_2 5.7828E7 0 0 0.0 0.0 0.0 + O2 + C3H7 = C3H7O2 5.9207E8 0 0 0.0 0.0 0.0 + C2H4 + H = C2H5 7.05977E6 1.28 1.29 0.0 0.0 0.0 + O2 + CH2HCO = C2H3O3 1.4967127E8 0 0 0.0 0.0 0.0 + C3H6 + H = C3H7 6.94934E11 0 1.56 0.0 0.0 0.0 + O2 + HCO = CHO3 2.91137E8 0 0 0.0 0.0 0.0 + CH2O + HO2 = CH3O3_1 8.380E2 0 3.6089 0.0 0.0 0.0 + C2H5 + C2H4 = C4H9 4.8070991E-2 2.44 5.37 0.0 0.0 0.0 diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version3/species.txt b/output/RMG_database/kinetics_libraries/combustion_core/version3/species.txt index cbdda80588..439cc47084 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version3/species.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version3/species.txt @@ -1,205 +1,212 @@ -C2H -1 C 0 {2,T} -2 C 1 {1,T} +// small molecule oxidation library, species file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html +// Note: every species except C in Leeds mechanism are included in our small molecule oxidation library +// some quesion remained: is C3H2 singlet or triplet? I made it triplet, need to be clarified. -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} -C2H3 -1 C 0 {2,D} -2 C 1 {1,D} +H2 +1 H 0 {2,S} +2 H 0 {1,S} -C2H3O3 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 O 0 {1,S} {5,S} -4 O 0 {2,D} -5 O 1 {3,S} +CH4 +1 C 0 + +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +1 C 0 {2,D} +2 C 0 {1,D} -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} -C2H5O2 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} +C3H4 +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} +C3H6 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} -C3H2 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {3,S} -3 C 2S {1,S} {2,S} +C4H2 +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -C3H4 -1 C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 0 {1,D} +O2 +1 O 1 {2,S} +2 O 1 {1,S} -C3H5 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 1 {1,S} +H2O +1 O 0 -C3H5O2 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} -C3H6 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} +CO +1 C 2T {2,D} +2 O 0 {1,D} -C3H7 -1 C 1 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} -C3H7O2 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} +CH2O +1 C 0 {2,D} +2 O 0 {1,D} -C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} -4 C 0 {2,T} +CH2CO +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -C4H9 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 1 {3,S} +H +1 H 1 CH -1 C 3 +1 C 3 CH2 -1 C 2T +1 C 2T CH2(S) -1 C 2S +1 C 2S -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +CH3 +1 C 1 -CH2HCO -1 C 0 {2,S} {3,D} -2 C 1 {1,S} -3 O 0 {1,D} +C2H +1 C 1 {2,T} +2 C 0 {1,T} -CH2O -1 C 0 {2,D} -2 O 0 {1,D} +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} -CH3 -1 C 1 +C3H2 +1 C 2S {2,S} {3,S} +2 C 0 {1,S} {3,D} +3 C 0 {1,S} {2,D} -CH3O -1 C 0 {2,S} -2 O 1 {1,S} +H2CCCH +1 C 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} -CH3O2 -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} +H2CCCCH +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -CH3O3_1 -1 C 0 {2,S} {3,S} -2 O 1 {1,S} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} +O +1 O 2T -CH3O3_2 -1 C 0 {2,S} {3,S} -2 O 0 {1,S} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} +OH +1 O 1 -CH4 -1 C 0 +HO2 +1 O 1 {2,S} +2 O 0 {1,S} -CHO3 -1 C 0 {2,S} {3,D} -2 O 0 {1,S} {4,S} -3 O 0 {1,D} -4 O 1 {2,S} +HCO +1 C 1 {2,D} +2 O 0 {1,D} -CO -1 C 2T {2,D} -2 O 0 {1,D} +CH3O +1 C 0 {2,S} +2 O 1 {1,S} -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} -H -1 H 1 +HCCO +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -H2 -1 H 0 {2,S} -2 H 0 {1,S} +CH2HCO +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} -H2CCCCH -1 C 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} +// P-DEPENDENT SPECIES +CH3O2 +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 1 {2,S} -H2CCCH -1 C 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} +C3H5 +1 C 0 {2,D} {3,S} +2 C 0 {1,D} +3 C 1 {1,S} -H2O -1 O 0 +C3H5O2 +1 C 0 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} +C2H5O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 1 {3,S} -HCCO -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 O 0 {1,D} +C3H7 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} -HCO -1 C 1 {2,D} -2 O 0 {1,D} +C3H7O2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 1 {4,S} -HO2 -1 O 0 {2,S} -2 O 1 {1,S} +C2H3O3 +1 C 0 {2,S} {3,D} +2 C 0 {1,S} {4,S} +3 O 0 {1,D} +4 O 0 {2,S} {5,S} +5 O 1 {4,S} -O -1 O 2T +CHO3 +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} -O2 -1 O 1 {2,S} -2 O 1 {1,S} +CH3O3_1 +1 C 0 {2,S} {3,S} +2 O 1 {1,S} +3 O 0 {1,S} {4,S} +4 O 0 {3,S} -OH -1 O 1 +CH3O3_2 +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} +C4H9 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version4/pdepreactions.txt b/output/RMG_database/kinetics_libraries/combustion_core/version4/pdepreactions.txt index dd74a12b87..4d0cca260c 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version4/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version4/pdepreactions.txt @@ -1,75 +1,87 @@ -Unit: -A: mol/m3/s -E: cal/mol - -Reactions: -CO + O + M <=> CO2 + M 1.540e+09 0.000 3001.91 *1.2 0 0 -C2H6/3.00/ H2O/6.50/ CH4/3.00/ AR/0.35/ CO/0.75/ O2/0.40/ CO2/1.50/ N2/0.40/ - -CH2O + M <=> HCO + H + M 1.400e+36 -5.540 96696.94 *1.2 0 0 -H2O/6.50/ AR/0.35/ CH4/3.00/ CO/0.75/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ - -CH2O + M <=> H2 + CO + M 3.260e+36 -5.540 96696.94 *1.2 0 0 -C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ N2/0.40/ - -CH2CO + M <=> CH2 + CO + M 6.570e+15 0.000 57607.55 *1.2 0 0 -CH4/3.00/ AR/0.35/ CO/0.75/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ H2O/6.50/ - -CH2(S) + M <=> CH2 + M 1.510e+13 0.000 0.00 *1.2 0 0 -C2H2/3.20/ O2/0.40/ CO2/1.50/ AR/0.24/ N2/0.40/ C2H6/1.44/ H2O/6.50/ C2H4/1.60/ CH4/0.48/ CO/0.75/ - -CH3 + M <=> CH2 + H + M 2.910e+16 0.000 90616.63 *1.2 0 0 -AR/0.35/ CO2/1.50/ N2/0.40/ C2H6/3.00/ CH4/3.00/ H2O/6.50/ CO/0.75/ O2/0.40/ - -C2H4 + M <=> C2H2 + H2 + M 9.970e+16 0.000 71539.20 *1.2 0 0 -N2/0.40/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ - -O + O + M <=> O2 + M 5.400e+07 0.000 -1787.76 *1.2 0 0 -CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ H2O/6.50/ - -O2 + H + M <=> HO2 + M 2.100e+12 -0.800 0.00 *1.2 0 0 -N2/0.67/ C2H6/3.00/ H2O/0.00/ CH4/3.00/ CO/0.75/ AR/0.29/ O2/0.40/ CO2/1.50/ - -C2H4 + M <=> C2H3 + H + M 7.400e+17 0.000 96579.83 *1.2 0 0 -H2O/6.50/ CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ - -H + H + M <=> H2 + M 1.870e+12 -1.000 0.00 *1.2 0 0 -CO2/1.50/ AR/0.35/ N2/0.40/ C2H6/3.00/ H2/0.00/ CH4/3.00/ CO/0.75/ H2O/6.50/ O2/0.40/ - -H + O + M <=> OH + M 1.180e+13 -1.000 0.00 *1.2 0 0 -N2/0.40/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ - -H + OH + M <=> H2O + M 5.530e+16 -2.000 0.00 *1.2 0 0 -H2O/2.55/ CO/0.75/ O2/0.40/ AR/0.15/ CO2/1.50/ N2/0.40/ C2H6/3.00/ CH4/3.00/ - -CH3O + M <=> CH2O + H + M 1.550e+14 0.000 13494.26 *1.2 0 0 -N2/0.40/ C2H6/3.00/ CH4/3.00/ H2O/6.50/ CO/0.75/ O2/0.40/ AR/0.35/ CO2/1.50/ - -CH2OH + M <=> CH2O + H + M 1.260e+16 0.000 30019.12 *1.2 0 0 -H2O/6.50/ CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ - -C2H2 + H (+M) <=> C2H3 (+M) 8.430e+06 0.000 2583.65 *1.2 0 0 -H2O/6.50/ N2/0.40/ C2H6/3.00/ CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ - LOW / 3.430e+12 0.000 1469.89/ - TROE / 1.0000 1 1 1.2e+03/ - -C2H4 + H (+M) <=> C2H5 (+M) 3.970e+03 1.280 1290.63 *1.2 0 0 -C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ N2/0.40/ - LOW / 1.350e+13 0.000 755.26/ - TROE / 0.7600 40 1e+03/ - -OH + OH (+M) <=> H2O2 (+M) 7.230e+07 -0.370 0.00 *1.2 0 0 -H2O/6.50/ CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ - LOW / 5.530e+13 -0.760 0.00/ - TROE / 1.0000 1 1 1e+03/ - -H + CH3 (+M) <=> CH4 (+M) 1.688e+08 0.000 0.00 *1.2 0 0 -H2O/6.50/ CO/0.75/ O2/0.40/ AR/0.35/ CO2/1.50/ N2/0.40/ C2H6/3.00/ CH4/3.00/ - LOW / 1.408e+18 -1.800 0.00/ - TROE / 0.3700 3.3e+03 61/ - -CH3 + CH3 (+M) <=> C2H6 (+M) 3.610e+07 0.000 0.00 *1.2 0 0 -N2/0.40/ C2H6/3.00/ AR/0.35/ CH4/3.00/ CO/0.75/ O2/0.40/ CO2/1.50/ H2O/6.50/ - LOW / 3.630e+35 -7.000 2762.91/ - TROE / 0.6200 73 1.2e+03/ - +// small molecule oxidation library, third body reaction file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html + +Unit: +A: mol/cm3/s +E: kJ/mol + +Reactions: + CO + O + M = CO2 + M 1.54E15 0.00 12.56 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2O + M = HCO + H + M 1.40E36 -5.54 404.58 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2O + M = H2 + CO + M 3.26E36 -5.54 404.58 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2CO + M = CH2 + CO + M 6.57E15 0.00 241.03 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + +// HCO + M = H + CO + M 4.49E14 0.00 65.93 *1.2 0 0 +//N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2(S) + M = CH2 + M 1.51E13 0.00 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.48/ C2H2/3.2/ C2H4/1.6/ C2H6/1.44/ AR/0.24/ + + CH3 + M = CH2 + H + M 2.91E16 0.00 379.14 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + C2H4 + M = C2H2 + H2 + M 9.97E16 0.00 299.32 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + O + O + M = O2 + M 5.40E13 0.00 -7.48 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + O2 + H + M = HO2 + M 2.10E18 -0.8 0.00 *1.2 0 0 +N2/0.67/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ + + C2H4 + M = C2H3 + H + M 7.40E17 0.00 404.09 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + H + H + M = H2 + M 1.87E18 -1.00 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ H2/0.0/ C2H6/3.0/ AR/0.35/ + + H + O + M = OH + M 1.18E19 -1.0 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + H + OH + M = H2O + M 5.53E+22 -2.0 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/2.55/ CH4/3.0/ C2H6/3.0/ AR/0.15/ + + CH3O + M = CH2O + H + M 1.55E14 0.00 56.46 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2OH + M = CH2O + H + M 1.26E16 0.00 125.60 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + +// Small molecule oxidation library, pressure-dependent reaction file, PEY, 7-Jul-04 +// Originally from Leeds methane oxidation mechanism v1.5. Includes all of +// the Leeds pressure-dependent reactions. +// The order of reactions is the same as the original model. +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html + + C2H2 + H (+M) = C2H3 (+M) 8.43E12 0.00 10.81 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + LOW / 3.43E18 0.0 6.15 / + TROE / 1 1 1 1231 / + + C2H4 + H (+M) = C2H5 (+M) 3.97E09 1.28 5.40 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + LOW / 1.35E19 0.00 3.16 / + TROE / 0.76 40 1025/ + + OH + OH (+M) = H2O2 (+M) 7.23E13 -0.37 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + LOW /5.53E19 -0.76 0.00 / + TROE /1 1 1 1040/ + + H + CH3 (+M) = CH4 (+M) 1.688E14 0.00 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + LOW / 1.408E24 -1.8 0.0 / + TROE / 0.37 3315 61 / + + CH3 + CH3 (+M) = C2H6 (+M) 3.61E13 0.00 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + LOW / 3.63E41 -7.0 11.56 / + TROE / 0.62 73 1180 / \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version4/reactions.txt b/output/RMG_database/kinetics_libraries/combustion_core/version4/reactions.txt index 5679042054..04419869fa 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version4/reactions.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version4/reactions.txt @@ -1,132 +1,167 @@ +// small molecule oxidation library, reaction file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html +// fix bug for O2 + HCO = HO2 + CO 1.52E13 0.00 -7.09, change E into positive, change A into 5.12E13 according to NIST + + Unit: -A: mol/m3/s -E: cal/mol +A: mol/cm3/s +E: kJ/mol + +Reactions: +// part with CO + C2H2 + O = CH2 + CO 2.17E06 2.1 6.57 *1.2 0 0 + C2H2 + O = HCCO + H 5.06E06 2.1 6.57 *1.2 0 0 + C4H2 + O = C3H2 + CO 7.89E12 0.00 5.64 *2.0 0 0 + O2 + CO = CO2 + O 1.26E13 0.00 196.90 *1.7 0 0 + O2 + CH = CO + OH 1.66E13 0.00 0.00 *1.5 0 0 + O2 + CH = CO2 + H 1.66E13 0.00 0.00 *1.5 0 0 + O2 + CH2 = CO2 + H2 5.43E12 0.00 6.24 *1.5 0 0 + O2 + CH2 = CO2 + H + H 5.43E12 0.00 6.24 *1.5 0 0 + O2 + CH2 = CO + OH + H 8.15E12 0.00 6.24 *1.5 0 0 + O2 + CH2 = CO + H2O 1.48E12 0.00 6.24 *1.5 0 0 + O2 + CH2 = CH2O + O 4.20E12 0.00 6.24 *1.5 0 0 + O2 + CH2(S) = CO + OH + H 3.13E13 0.00 0.00 *1.5 0 0 + O2 + HCO = HO2 + CO 5.12E13 0.00 7.09 *1.3 0 0 + O2 + HCCO = CO + CO + OH 1.63E12 0.00 3.58 *1.7 0 0 + CO + OH = CO2 + H 1.66E07 1.30 -3.20 *1.5 0 0 + CO + HO2 = CO2 + OH 1.51E14 0.00 99.02 *1.3 0 0 + CO + CH = HCCO 2.77E11 0.00 -7.15 *2.0 0 0 + CO2 + CH = HCO + CO 3.43E12 0.00 2.87 *2.0 0 0 + CO2 + CH2 = CH2O + CO 2.35E10 0.00 0.00 *1.2 0 0 + CH2CO + H = CH3 + CO 1.81E13 0.00 14.13 *2.0 0 0 + CH2CO + O = CH2 + CO2 1.33E12 0.00 5.65 *1.3 0 0 + CH2CO + O = CH2O + CO 4.58E11 0.00 5.65 *1.3 0 0 + CH2CO + O = HCO + H + CO 2.52E11 0.00 5.65 *1.3 0 0 + CH2CO + O = HCO + HCO 2.52E11 0.00 5.65 *1.3 0 0 + CH2CO + OH = CH3 + CO2 2.52E12 0.00 0.00 *2.0 0 0 + CH2CO + OH = CH2OH + CO 4.68E12 0.00 0.00 *2.0 0 0 + H + HCO = CO + H2 9.03E13 0.00 0.00 *1.3 0 0 + H + HCCO = CH2 + CO 1.51E14 0.00 0.00 *1.4 0 0 + CH + O = CO + H 3.97E13 0.00 0.00 *1.5 0 0 + CH3 + HCO = CH4 + CO 1.20E14 0.00 0.00 *1.3 0 0 + C2H + O = CH + CO 1.00E13 0.00 0.00 *2.0 0 0 + C2H + OH = CH2 + CO 1.81E13 0.00 0.00 *1.7 0 0 + C2H3 + O = CO + CH3 3.00E13 0.00 0.00 *1.5 0 0 + H2CCCH + O = C2H2 + CO + H 1.39E14 0.00 0.00 *2.0 0 0 + O + HCO = CO + OH 3.01E13 0.00 0.00 *1.3 0 0 + O + HCCO = H + CO + CO 9.64E13 0.00 0.00 *1.3 0 0 + OH + HCO = H2O + CO 1.02E14 0.00 0.00 *1.3 0 0 + OH + HCCO = HCO + HCO 1.00E13 0.00 0.00 *2.0 0 0 + OH + HCCO = CH2O + CO 1.00E13 0.00 0.00 *2.0 0 0 + HCO + HCO = CH2O + CO 3.01E13 0.00 0.00 *1.3 0 0 + HCCO + HCCO = C2H2 + CO + CO 1.00E13 0.00 0.00 *2.0 0 0 + CH + HCCO = C2H2 + CO 5.00E13 0.00 0.00 *2.0 0 0 + CH2 + O = CO + H + H 7.20E13 0.00 0.00 *1.7 0 0 + CH2 + O = CO + H2 4.80E13 0.00 0.00 *1.7 0 0 + CH2 + HCO = CH3 + CO 1.81E13 0.00 0.00 *1.5 0 0 + CH2 + HCCO = C2H3 + CO 3.00E13 0.00 0.00 *2.0 0 0 + +// part with CO2 + O2 + C2H = CO2 + CH 9.05E12 0.00 0.00 *1.5 0 0 + O + HCO = CO2 + H 3.01E13 0.00 0.00 *1.3 0 0 + +// part with CH + CH4 + CH = C2H4 + H 3.01E13 0.00 -1.66 *2.0 0 0 + C2H2 + CH = C2H + CH2 2.11E14 0.00 -0.51 *2.0 0 0 + C2H4 + CH = C3H4 + H 1.32E14 0.00 -1.44 *2.0 0 0 + C2H6 + CH = C2H4 + CH3 1.08E14 0.00 -1.10 *2.0 0 0 + CH2O + CH = CH2 + HCO 9.64E13 0.00 -2.16 *2.0 0 0 + H + CH2 = CH + H2 6.02E12 0.00 -7.48 *1.7 0 0 + CH + CH2 = C2H2 + H 4.00E13 0.00 0.00 *2.0 0 0 + CH + CH3 = C2H3 + H 3.00E13 0.00 0.00 *2.0 0 0 + CH + C2H3 = CH2 + C2H2 5.00E13 0.00 0.00 *2.0 0 0 + CH + OH = HCO + H 3.00E13 0.00 0.00 *2.0 0 0 + +// part with CH2 and CH2(S) + CH2 + CH2 = C2H2 + H2 1.20E13 0.00 3.33 *1.5 0 0 + CH2 + CH2 = C2H2 + H + H 1.08E14 0.00 3.33 *1.5 0 0 + CH2 + CH3 = C2H4 + H 4.22E13 0.00 0.00 *1.4 0 0 + CH2 + C2H3 = C2H2 + CH3 1.81E13 0.00 0.00 *1.5 0 0 + CH2 + OH = CH2O + H 1.81E13 0.00 0.00 *1.5 0 0 + CH2 + HCCO = C2H + CH2O 1.00E13 0.00 8.37 *2.0 0 0 + CH4 + CH2 = CH3 + CH3 4.30E12 0.00 42.00 *2.0 0 0 + CH4 + CH2(S) = CH3 + CH3 7.00E13 0.00 0.00 *2.0 0 0 + C2H2 + CH2 = C3H4 1.20E13 0.00 27.69 *1.3 0 0 + C2H2 + CH2(S) = H2CCCH + H 1.75E14 0.00 0.00 *1.7 0 0 + H + CH2(S) = CH2 + H 2.00E14 0.00 0.00 *2.0 0 0 + H2 + CH2(S) = CH3 + H 7.23E13 0.00 0.00 *1.3 0 0 + C2H4 + CH2(S) = C3H6 9.64E13 0.00 0.00 *1.5 0 0 + C2H6 + CH2(S) = CH3 + C2H5 2.40E14 0.00 0.00 *2.0 0 0 + CH3 + OH = CH2(S) + H2O 7.23E13 0.00 11.64 *1.5 0 0 + +// others + C2H2 + C2H2 = H2CCCCH+ H 2.00E09 0.00 242.00 *1.5 0 0 + C2H2 + C2H = C4H2 + H 9.03E13 0.00 0.00 *1.5 0 0 + C2H4 + O = H + CH2HCO 4.74E06 1.88 0.75 *1.3 0 0 + C2H4 + O = CH3 + HCO 8.13E06 1.88 0.75 *1.3 0 0 + C2H4 + O = CH2CO + H2 6.80E05 1.88 0.75 *1.3 0 0 + C4H2 + OH = C3H2 + HCO 6.68E12 0.00 -1.71 *1.5 0 0 + O2 + H + H2O = HO2 + H2O 6.89E15 0.0 -8.73 *1.5 0 0 + O2 + H = OH + O 9.756E13 0.00 62.11 *1.3 0 0 + O2 + CH3 = CH2O + OH 3.31E11 0.00 37.42 *1.5 0 0 + O2 + C2H = HCCO + O 9.05E12 0.00 0.00 *1.5 0 0 + O2 + C3H2 = HCO + HCCO 1.00E13 0.00 0.00 *2.0 0 0 + O2 + H2CCCH = CH2CO + HCO 3.01E10 0.00 12.00 *2.0 0 0 + H2O2 + H = OH + H2O 2.41E13 0.00 16.59 *1.3 0 0 + CH3 + CH3 = C2H5 + H 3.01E13 0.00 56.54 *1.6 0 0 + H + HO2 = OH + OH 1.69E14 0.00 3.66 *1.3 0 0 + H + HO2 = H2O + O 3.01E13 0.00 7.20 *1.3 0 0 + H + CH2OH = CH3 + OH 1.02E13 0.00 0.00 *1.3 0 0 + CH3 + O = CH2O + H 8.43E13 0.00 0.00 *1.2 0 0 + CH3 + HO2 = CH3O + OH 1.80E13 0.00 0.00 *1.7 0 0 + C2H + OH = HCCO + H 2.00E13 0.00 0.00 *2.0 0 0 + C2H5 + O = CH2O + CH3 6.62E13 0.00 0.00 *1.5 0 0 + O2 + CH3 = CH3O + O 4.40E13 0.00 131.37 *1.5 0 0 + OH + OH = O + H2O 1.51E09 1.14 0.42 *1.2 0 0 + +// new adding from version 2 to version 3 + H2 + O = OH + H 5.12E04 2.67 26.27 *1.2 0 0 + H2O + H = H2 + OH 4.52E08 1.6 77.08 *1.2 0 0 + CH4 + O = CH3 + OH 7.23E08 1.56 35.5 *1.2 0 0 + CH4 + OH = CH3 + H2O 1.57E07 1.83 11.64 *1.15 0 0 + C2H2 + OH = C2H + H2O 6.00E13 0.00 54.04 *2.0 0 0 + C2H4 + H = C2H3 + H2 5.42E14 0.00 62.36 *1.5 0 0 + C2H4 + OH = C2H3 + H2O 2.05E13 0.00 24.86 *1.5 0 0 + C2H6 + H = C2H5 + H2 1.45E09 1.5 31.01 *1.3 0 0 + C2H6 + CH3 = C2H5 + CH4 1.51E-7 6.0 25.30 *1.2 0 0 + C2H6 + O = C2H5 + OH 1.00E09 1.5 24.28 *1.15 0 0 + C2H6 + OH = C2H5 + H2O 7.23E06 2.00 3.62 *1.1 0 0 + C2H6 + HO2 = H2O2 + C2H5 1.32E13 0.00 85.63 *1.3 0 0 + O2 + CH2O = HCO + HO2 6.02E13 0.00 170.11 *1.5 0 0 + O2 + CH3O = CH2O + HO2 2.17E10 0.00 7.32 *1.3 0 0 + H2O2 + H = HO2 + H2 1.69E12 0.00 15.71 *1.3 0 0 + H2O2 + O = OH + HO2 6.62E11 0.00 16.63 *1.3 0 0 + H2O2 + OH = H2O + HO2 7.83E12 0.00 5.57 *1.5 0 0 + CH2O + H = HCO + H2 1.26E08 1.62 9.06 *1.3 0 0 + CH2O + CH3 = CH4 + HCO 4.09E12 0.00 36.95 *1.2 0 0 + CH2O + O = HCO + OH 4.16E11 0.57 11.56 *1.3 0 0 + CH2O + OH = HCO + H2O 3.43E09 1.18 -1.87 *1.5 0 0 + H + HO2 = H2 + O2 4.28E13 0.00 5.90 *1.3 0 0 + H + CH3O = CH2O + H2 1.81E13 0.00 0.00 *1.5 0 0 + O + HO2 = O2 + OH 3.19E13 0.00 0.00 *1.5 0 0 + OH + HO2 = H2O + O2 2.89E13 0.00 -2.08 *1.5 0 0 + +// n-butane + HO2, JS, 12/10/2003, from NIST +// use C4H10 + HO2 in Pitz et al, Combustion and Flame, 63: 113-133(1986) + C4H10 + HO2 = C4H9_1 + H2O2 1.12E13 0 81.1 *2.0 0 0 + C4H10 + HO2 = C4H9_2 + H2O2 6.76E12 0 71.1 *2.0 0 0 + +// C4H10 + HO2 = C4H9_1 + H2O2 4.76E4 2.55 69.01 *2.0 0 0 +// C4H10 + HO2 = C4H9_2 + H2O2 9.63E3 2.6 58.20 *2.0 0 0 + + C4H10 + OH = C4H9_1 + H2O 3.31E7 1.8 3.99 *2.0 0 0 + C4H10 + OH = C4H9_2 + H2O 5.36E6 2.0 -2.49 *2.0 0 0 + +// CH2O + HO2 = HCO + H2O2 4.11E4 2.5 42.68 *2.0 0 0 + +// JS, from Kojima, S., Combustion and Flame, 99:87-136 +// C4H9O = CH3CHO + C2H5 2.51E14 0 61.1 *3.16 0 0 + +// HO2 disprop, from NIST +// use H2O2 + O2 in Pitz et al, Combustion and Flame, 63: 113-133(1986) + HO2 + HO2 = H2O2 + O2 1.0E13 0 4.18 *2.0 0 0 -Reactions: -C2H2 + O <=> CH2 + CO 2.170e+00 2.100 1570.27 *1.2 0 0 -C2H2 + O <=> HCCO + H 5.060e+00 2.100 1570.27 *1.2 0 0 -C4H2 + O <=> C3H2 + CO 7.890e+06 0.000 1347.99 *2 0 0 -O2 + CO <=> CO2 + O 1.260e+07 0.000 47060.23 *1.7 0 0 -O2 + CH <=> CO + OH 1.660e+07 0.000 0.00 *1.5 0 0 -O2 + CH <=> CO2 + H 1.660e+07 0.000 0.00 *1.5 0 0 -O2 + CH2 <=> CO2 + H2 5.430e+06 0.000 1491.40 *1.5 0 0 -O2 + CH2 <=> CO2 + H + H 5.430e+06 0.000 1491.40 *1.5 0 0 -O2 + CH2 <=> CO + OH + H 8.150e+06 0.000 1491.40 *1.5 0 0 -O2 + CH2 <=> CO + H2O 1.480e+06 0.000 1491.40 *1.5 0 0 -O2 + CH2 <=> CH2O + O 4.200e+06 0.000 1491.40 *1.5 0 0 -O2 + CH2(S) <=> CO + OH + H 3.130e+07 0.000 0.00 *1.5 0 0 -O2 + HCO <=> HO2 + CO 5.120e+07 0.000 1694.55 *1.3 0 0 -O2 + HCCO <=> CO + CO + OH 1.630e+06 0.000 855.64 *1.7 0 0 -CO + OH <=> CO2 + H 1.660e+01 1.300 -764.82 *1.5 0 0 -CO + HO2 <=> CO2 + OH 1.510e+08 0.000 23666.35 *1.3 0 0 -CO + CH <=> HCCO 2.770e+05 0.000 -1708.89 *2 0 0 -CO2 + CH <=> HCO + CO 3.430e+06 0.000 685.95 *2 0 0 -CO2 + CH2 <=> CH2O + CO 2.350e+04 0.000 0.00 *1.2 0 0 -CH2CO + H <=> CH3 + CO 1.810e+07 0.000 3377.15 *2 0 0 -CH2CO + O <=> CH2 + CO2 1.330e+06 0.000 1350.38 *1.3 0 0 -CH2CO + O <=> CH2O + CO 4.580e+05 0.000 1350.38 *1.3 0 0 -CH2CO + O <=> HCO + H + CO 2.520e+05 0.000 1350.38 *1.3 0 0 -CH2CO + O <=> HCO + HCO 2.520e+05 0.000 1350.38 *1.3 0 0 -CH2CO + OH <=> CH3 + CO2 2.520e+06 0.000 0.00 *2 0 0 -CH2CO + OH <=> CH2OH + CO 4.680e+06 0.000 0.00 *2 0 0 -H + HCO <=> CO + H2 9.030e+07 0.000 0.00 *1.3 0 0 -H + HCCO <=> CH2 + CO 1.510e+08 0.000 0.00 *1.4 0 0 -CH + O <=> CO + H 3.970e+07 0.000 0.00 *1.5 0 0 -CH3 + HCO <=> CH4 + CO 1.200e+08 0.000 0.00 *1.3 0 0 -C2H + O <=> CH + CO 1.000e+07 0.000 0.00 *2 0 0 -C2H + OH <=> CH2 + CO 1.810e+07 0.000 0.00 *1.7 0 0 -C2H3 + O <=> CO + CH3 3.000e+07 0.000 0.00 *1.5 0 0 -H2CCCH + O <=> C2H2 + CO + H 1.390e+08 0.000 0.00 *2 0 0 -O + HCO <=> CO + OH 3.010e+07 0.000 0.00 *1.3 0 0 -O + HCCO <=> H + CO + CO 9.640e+07 0.000 0.00 *1.3 0 0 -OH + HCO <=> H2O + CO 1.020e+08 0.000 0.00 *1.3 0 0 -OH + HCCO <=> HCO + HCO 1.000e+07 0.000 0.00 *2 0 0 -OH + HCCO <=> CH2O + CO 1.000e+07 0.000 0.00 *2 0 0 -HCO + HCO <=> CH2O + CO 3.010e+07 0.000 0.00 *1.3 0 0 -HCCO + HCCO <=> C2H2 + CO + CO 1.000e+07 0.000 0.00 *2 0 0 -CH + HCCO <=> C2H2 + CO 5.000e+07 0.000 0.00 *2 0 0 -CH2 + O <=> CO + H + H 7.200e+07 0.000 0.00 *1.7 0 0 -CH2 + O <=> CO + H2 4.800e+07 0.000 0.00 *1.7 0 0 -CH2 + HCO <=> CH3 + CO 1.810e+07 0.000 0.00 *1.5 0 0 -CH2 + HCCO <=> C2H3 + CO 3.000e+07 0.000 0.00 *2 0 0 -O2 + C2H <=> CO2 + CH 9.050e+06 0.000 0.00 *1.5 0 0 -O + HCO <=> CO2 + H 3.010e+07 0.000 0.00 *1.3 0 0 -CH4 + CH <=> C2H4 + H 3.010e+07 0.000 -396.75 *2 0 0 -C2H2 + CH <=> C2H + CH2 2.110e+08 0.000 -121.89 *2 0 0 -C2H4 + CH <=> C3H4 + H 1.320e+08 0.000 -344.17 *2 0 0 -C2H6 + CH <=> C2H4 + CH3 1.080e+08 0.000 -262.91 *2 0 0 -CH2O + CH <=> CH2 + HCO 9.640e+07 0.000 -516.25 *2 0 0 -H + CH2 <=> CH + H2 6.020e+06 0.000 -1787.76 *1.7 0 0 -CH + CH2 <=> C2H2 + H 4.000e+07 0.000 0.00 *2 0 0 -CH + CH3 <=> C2H3 + H 3.000e+07 0.000 0.00 *2 0 0 -CH + C2H3 <=> CH2 + C2H2 5.000e+07 0.000 0.00 *2 0 0 -CH + OH <=> HCO + H 3.000e+07 0.000 0.00 *2 0 0 -CH2 + CH2 <=> C2H2 + H2 1.200e+07 0.000 795.89 *1.5 0 0 -CH2 + CH2 <=> C2H2 + H + H 1.080e+08 0.000 795.89 *1.5 0 0 -CH2 + CH3 <=> C2H4 + H 4.220e+07 0.000 0.00 *1.4 0 0 -CH2 + C2H3 <=> C2H2 + CH3 1.810e+07 0.000 0.00 *1.5 0 0 -CH2 + OH <=> CH2O + H 1.810e+07 0.000 0.00 *1.5 0 0 -CH2 + HCCO <=> C2H + CH2O 1.000e+07 0.000 2000.48 *2 0 0 -CH4 + CH2 <=> CH3 + CH3 4.300e+06 0.000 10038.24 *2 0 0 -CH4 + CH2(S) <=> CH3 + CH3 7.000e+07 0.000 0.00 *2 0 0 -C2H2 + CH2 <=> C3H4 1.200e+07 0.000 6618.07 *1.3 0 0 -C2H2 + CH2(S) <=> H2CCCH + H 1.750e+08 0.000 0.00 *1.7 0 0 -H + CH2(S) <=> CH2 + H 2.000e+08 0.000 0.00 *2 0 0 -H2 + CH2(S) <=> CH3 + H 7.230e+07 0.000 0.00 *1.3 0 0 -C2H4 + CH2(S) <=> C3H6 9.640e+07 0.000 0.00 *1.5 0 0 -C2H6 + CH2(S) <=> CH3 + C2H5 2.400e+08 0.000 0.00 *2 0 0 -CH3 + OH <=> CH2(S) + H2O 7.230e+07 0.000 2782.03 *1.5 0 0 -C2H2 + C2H2 <=> H2CCCCH + H 2.000e+03 0.000 57839.39 *1.5 0 0 -C2H2 + C2H <=> C4H2 + H 9.030e+07 0.000 0.00 *1.5 0 0 -C2H4 + O <=> H + CH2HCO 4.740e+00 1.880 179.25 *1.3 0 0 -C2H4 + O <=> CH3 + HCO 8.130e+00 1.880 179.25 *1.3 0 0 -C2H4 + O <=> CH2CO + H2 6.800e-01 1.880 179.25 *1.3 0 0 -C4H2 + OH <=> C3H2 + HCO 6.680e+06 0.000 -408.70 *1.5 0 0 -O2 + H + H2O <=> HO2 + H2O 6.890e+03 0.000 -2086.52 *1.5 0 0 -O2 + H <=> OH + O 9.756e+07 0.000 14844.65 *1.3 0 0 -O2 + CH3 <=> CH2O + OH 3.310e+05 0.000 8943.59 *1.5 0 0 -O2 + C2H <=> HCCO + O 9.050e+06 0.000 0.00 *1.5 0 0 -O2 + C3H2 <=> HCO + HCCO 1.000e+07 0.000 0.00 *2 0 0 -O2 + H2CCCH <=> CH2CO + HCO 3.010e+04 0.000 2868.07 *2 0 0 -H2O2 + H <=> OH + H2O 2.410e+07 0.000 3965.11 *1.3 0 0 -CH3 + CH3 <=> C2H5 + H 3.010e+07 0.000 13513.38 *1.6 0 0 -H + HO2 <=> OH + OH 1.690e+08 0.000 874.76 *1.3 0 0 -H + HO2 <=> H2O + O 3.010e+07 0.000 1720.84 *1.3 0 0 -H + CH2OH <=> CH3 + OH 1.020e+07 0.000 0.00 *1.3 0 0 -CH3 + O <=> CH2O + H 8.430e+07 0.000 0.00 *1.2 0 0 -CH3 + HO2 <=> CH3O + OH 1.800e+07 0.000 0.00 *1.7 0 0 -C2H + OH <=> HCCO + H 2.000e+07 0.000 0.00 *2 0 0 -C2H5 + O <=> CH2O + CH3 6.620e+07 0.000 0.00 *1.5 0 0 -O2 + CH3 <=> CH3O + O 4.400e+07 0.000 31398.18 *1.5 0 0 -OH + OH <=> O + H2O 1.510e+03 1.140 100.38 *1.2 0 0 -H2 + O <=> OH + H 5.120e-02 2.670 6278.68 *1.2 0 0 -H2O + H <=> H2 + OH 4.520e+02 1.600 18422.56 *1.2 0 0 -CH4 + O <=> CH3 + OH 7.230e+02 1.560 8484.70 *1.2 0 0 -CH4 + OH <=> CH3 + H2O 1.570e+01 1.830 2782.03 *1.15 0 0 -C2H2 + OH <=> C2H + H2O 6.000e+07 0.000 12915.87 *2 0 0 -C2H4 + H <=> C2H3 + H2 5.420e+08 0.000 14904.40 *1.5 0 0 -C2H4 + OH <=> C2H3 + H2O 2.050e+07 0.000 5941.68 *1.5 0 0 -C2H6 + H <=> C2H5 + H2 1.450e+03 1.500 7411.57 *1.3 0 0 -C2H6 + CH3 <=> C2H5 + CH4 1.510e-13 6.000 6046.85 *1.2 0 0 -C2H6 + O <=> C2H5 + OH 1.000e+03 1.500 5803.06 *1.15 0 0 -C2H6 + OH <=> C2H5 + H2O 7.230e+00 2.000 865.20 *1.1 0 0 -C2H6 + HO2 <=> H2O2 + C2H5 1.320e+07 0.000 20466.06 *1.3 0 0 -O2 + CH2O <=> HCO + HO2 6.020e+07 0.000 40657.27 *1.5 0 0 -O2 + CH3O <=> CH2O + HO2 2.170e+04 0.000 1749.52 *1.3 0 0 -H2O2 + H <=> HO2 + H2 1.690e+06 0.000 3754.78 *1.3 0 0 -H2O2 + O <=> OH + HO2 6.620e+05 0.000 3974.67 *1.3 0 0 -H2O2 + OH <=> H2O + HO2 7.830e+06 0.000 1331.26 *1.5 0 0 -CH2O + H <=> HCO + H2 1.260e+02 1.620 2165.39 *1.3 0 0 -CH2O + CH3 <=> CH4 + HCO 4.090e+06 0.000 8831.26 *1.2 0 0 -CH2O + O <=> HCO + OH 4.160e+05 0.570 2762.91 *1.3 0 0 -CH2O + OH <=> HCO + H2O 3.430e+03 1.180 -446.94 *1.5 0 0 -H + HO2 <=> H2 + O2 4.280e+07 0.000 1410.13 *1.3 0 0 -H + CH3O <=> CH2O + H2 1.810e+07 0.000 0.00 *1.5 0 0 -O + HO2 <=> O2 + OH 3.190e+07 0.000 0.00 *1.5 0 0 -OH + HO2 <=> H2O + O2 2.890e+07 0.000 -497.13 *1.5 0 0 -C4H10 + HO2 <=> C4H9_1 + H2O2 1.120e+07 0.000 19383.37 *2 0 0 -C4H10 + HO2 <=> C4H9_2 + H2O2 6.760e+06 0.000 16993.31 *2 0 0 -C4H10 + OH <=> C4H9_1 + H2O 3.310e+01 1.800 953.63 *2 0 0 -C4H10 + OH <=> C4H9_2 + H2O 5.360e+00 2.000 -595.12 *2 0 0 -HO2 + HO2 <=> H2O2 + O2 1.000e+07 0.000 999.04 *2 0 0 -O2 + C2H3 <=> HCO + CH2O 4.560e+10 -1.390 1008.60 *3.16 0 0 +// From NIST + O2 + C2H3 = HCO + CH2O 4.56E16 -1.39 4.22 *3.16 0 0 + \ No newline at end of file diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version4/species.txt b/output/RMG_database/kinetics_libraries/combustion_core/version4/species.txt index 90ce0a5319..82c7549258 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version4/species.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version4/species.txt @@ -1,157 +1,170 @@ -C2H -1 C 0 {2,T} -2 C 1 {1,T} +// small molecule oxidation library, species file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html +// Note: every species except C in Leeds mechanism are included in our small molecule oxidation library +// some quesion remained: is C3H2 singlet or triplet? I made it triplet, need to be clarified. -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} -C2H3 -1 C 0 {2,D} -2 C 1 {1,D} +H2 +1 H 0 {2,S} +2 H 0 {1,S} -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +CH4 +1 C 0 -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} -C3H2 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {3,S} -3 C 2S {1,S} {2,S} +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} C3H4 -1 C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 0 {1,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} C3H6 -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} - -C4H10 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} -4 C 0 {2,T} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -C4H9_1 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 1 {2,S} +O2 +1 O 1 {2,S} +2 O 1 {1,S} -C4H9_2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +H2O +1 O 0 -CH -1 C 3 +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} -CH2 -1 C 2T +CO +1 C 2T {2,D} +2 O 0 {1,D} -CH2(S) -1 C 2S +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +CH2O +1 C 0 {2,D} +2 O 0 {1,D} CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -CH2HCO -1 C 1 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} +H +1 H 1 -CH2O -1 C 0 {2,D} -2 O 0 {1,D} +CH +1 C 3 -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} +CH2 +1 C 2T -CH3 -1 C 1 +CH2(S) +1 C 2S -CH3O -1 C 0 {2,S} -2 O 1 {1,S} +CH3 +1 C 1 -CH4 -1 C 0 +C2H +1 C 1 {2,T} +2 C 0 {1,T} -CO -1 C 2T {2,D} -2 O 0 {1,D} +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} -H -1 H 1 +C3H2 +1 C 2S {2,S} {3,S} +2 C 0 {1,S} {3,D} +3 C 0 {1,S} {2,D} -H2 -1 H 0 {2,S} -2 H 0 {1,S} +H2CCCH +1 C 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} H2CCCCH -1 C 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -H2CCCH -1 C 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} +O +1 O 2T -H2O -1 O 0 +OH +1 O 1 -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} +HO2 +1 O 1 {2,S} +2 O 0 {1,S} + +HCO +1 C 1 {2,D} +2 O 0 {1,D} + +CH3O +1 C 0 {2,S} +2 O 1 {1,S} + +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} HCCO -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 O 0 {1,D} +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -HCO -1 C 1 {2,D} -2 O 0 {1,D} +CH2HCO +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} -HO2 -1 O 0 {2,S} -2 O 1 {1,S} +C3H5 +1 C 0 {2,D} {3,S} +2 C 0 {1,D} +3 C 1 {1,S} -O -1 O 2T +C4H10 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} -O2 -1 O 1 {2,S} -2 O 1 {1,S} +C4H9_1 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} + +C4H9_2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} -OH -1 O 1 diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version5/pdepreactions.txt b/output/RMG_database/kinetics_libraries/combustion_core/version5/pdepreactions.txt index 43d875bcf9..27bbc4660e 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version5/pdepreactions.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version5/pdepreactions.txt @@ -1,75 +1,103 @@ -Unit: -A: mol/m3/s -E: cal/mol - -Reactions: -CO + O + M <=> CO2 + M 1.540e+09 0.000 3001.91 *1.2 0 0 -AR/0.35/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ - -CH2O + M <=> HCO + H + M 1.400e+36 -5.540 96696.94 *1.2 0 0 -N2/0.40/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ O2/0.40/ AR/0.35/ CO2/1.50/ - -CH2O + M <=> H2 + CO + M 3.260e+36 -5.540 96696.94 *1.2 0 0 -O2/0.40/ CO2/1.50/ N2/0.40/ AR/0.35/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ - -CH2CO + M <=> CH2 + CO + M 6.570e+15 0.000 57607.55 *1.2 0 0 -N2/0.40/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ O2/0.40/ CO2/1.50/ AR/0.35/ - -CH2(S) + M <=> CH2 + M 1.510e+13 0.000 0.00 *1.2 0 0 -C2H4/1.60/ H2O/6.50/ C2H2/3.20/ CH4/0.48/ CO/0.75/ O2/0.40/ CO2/1.50/ N2/0.40/ AR/0.24/ C2H6/1.44/ - -CH3 + M <=> CH2 + H + M 2.910e+16 0.000 90616.63 *1.2 0 0 -C2H6/3.00/ CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ H2O/6.50/ N2/0.40/ - -C2H4 + M <=> C2H2 + H2 + M 9.970e+16 0.000 71539.20 *1.2 0 0 -O2/0.40/ AR/0.35/ CO2/1.50/ N2/0.40/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ - -O + O + M <=> O2 + M 5.400e+07 0.000 -1787.76 *1.2 0 0 -N2/0.40/ C2H6/3.00/ AR/0.35/ H2O/6.50/ CH4/3.00/ CO/0.75/ O2/0.40/ CO2/1.50/ - -O2 + H + M <=> HO2 + M 2.100e+12 -0.800 0.00 *1.2 0 0 -CO/0.75/ O2/0.40/ AR/0.29/ CO2/1.50/ H2O/0.00/ N2/0.67/ C2H6/3.00/ CH4/3.00/ - -C2H4 + M <=> C2H3 + H + M 7.400e+17 0.000 96579.83 *1.2 0 0 -N2/0.40/ H2O/6.50/ C2H6/3.00/ CH4/3.00/ CO/0.75/ O2/0.40/ AR/0.35/ CO2/1.50/ - -H + H + M <=> H2 + M 1.870e+12 -1.000 0.00 *1.2 0 0 -CH4/3.00/ AR/0.35/ CO/0.75/ O2/0.40/ H2O/6.50/ CO2/1.50/ N2/0.40/ H2/0.00/ C2H6/3.00/ - -H + O + M <=> OH + M 1.180e+13 -1.000 0.00 *1.2 0 0 -H2O/6.50/ CO/0.75/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ CH4/3.00/ AR/0.35/ - -H + OH + M <=> H2O + M 5.530e+16 -2.000 0.00 *1.2 0 0 -C2H6/3.00/ CH4/3.00/ CO/0.75/ AR/0.15/ O2/0.40/ CO2/1.50/ H2O/2.55/ N2/0.40/ - -CH3O + M <=> CH2O + H + M 1.550e+14 0.000 13494.26 *1.2 0 0 -CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ H2O/6.50/ N2/0.40/ C2H6/3.00/ CH4/3.00/ - -CH2OH + M <=> CH2O + H + M 1.260e+16 0.000 30019.12 *1.2 0 0 -CO2/1.50/ N2/0.40/ C2H6/3.00/ CH4/3.00/ AR/0.35/ CO/0.75/ O2/0.40/ H2O/6.50/ - -C2H2 + H (+M) <=> C2H3 (+M) 8.430e+06 0.000 2583.65 *1.2 0 0 -CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ H2O/6.50/ CH4/3.00/ - LOW / 3.430e+12 0.000 1469.89/ - TROE / 1.0000 1 1 1.2e+03/ - -C2H4 + H (+M) <=> C2H5 (+M) 3.970e+03 1.280 1290.63 *1.2 0 0 -O2/0.40/ CO2/1.50/ N2/0.40/ C2H6/3.00/ AR/0.35/ CH4/3.00/ H2O/6.50/ CO/0.75/ - LOW / 1.350e+13 0.000 755.26/ - TROE / 0.7600 40 1e+03/ - -OH + OH (+M) <=> H2O2 (+M) 7.230e+07 -0.370 0.00 *1.2 0 0 -N2/0.40/ H2O/6.50/ C2H6/3.00/ CH4/3.00/ CO/0.75/ O2/0.40/ AR/0.35/ CO2/1.50/ - LOW / 5.530e+13 -0.760 0.00/ - TROE / 1.0000 1 1 1e+03/ - -H + CH3 (+M) <=> CH4 (+M) 1.688e+08 0.000 0.00 *1.2 0 0 -C2H6/3.00/ H2O/6.50/ CH4/3.00/ CO/0.75/ AR/0.35/ O2/0.40/ CO2/1.50/ N2/0.40/ - LOW / 1.408e+18 -1.800 0.00/ - TROE / 0.3700 3.3e+03 61/ - -CH3 + CH3 (+M) <=> C2H6 (+M) 3.610e+07 0.000 0.00 *1.2 0 0 -H2O/6.50/ CO/0.75/ O2/0.40/ AR/0.35/ CO2/1.50/ N2/0.40/ C2H6/3.00/ CH4/3.00/ - LOW / 3.630e+35 -7.000 2762.91/ - TROE / 0.6200 73 1.2e+03/ - +// small molecule oxidation library, third body reaction file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html + +Unit: +A: mol/cm3/s +E: kJ/mol + +Reactions: + CO + O + M = CO2 + M 1.54E15 0.00 12.56 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2O + M = HCO + H + M 1.40E36 -5.54 404.58 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2O + M = H2 + CO + M 3.26E36 -5.54 404.58 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2CO + M = CH2 + CO + M 6.57E15 0.00 241.03 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + +// HCO + M = H + CO + M 4.49E14 0.00 65.93 *1.2 0 0 +//N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2(S) + M = CH2 + M 1.51E13 0.00 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.48/ C2H2/3.2/ C2H4/1.6/ C2H6/1.44/ AR/0.24/ + + CH3 + M = CH2 + H + M 2.91E16 0.00 379.14 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + C2H4 + M = C2H2 + H2 + M 9.97E16 0.00 299.32 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + O + O + M = O2 + M 5.40E13 0.00 -7.48 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + O2 + H + M = HO2 + M 2.10E18 -0.8 0.00 *1.2 0 0 +N2/0.67/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ + + C2H4 + M = C2H3 + H + M 7.40E17 0.00 404.09 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + H + H + M = H2 + M 1.87E18 -1.00 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ H2/0.0/ C2H6/3.0/ AR/0.35/ + + H + O + M = OH + M 1.18E19 -1.0 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + H + OH + M = H2O + M 5.53E+22 -2.0 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/2.55/ CH4/3.0/ C2H6/3.0/ AR/0.15/ + + CH3O + M = CH2O + H + M 1.55E14 0.00 56.46 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + + CH2OH + M = CH2O + H + M 1.26E16 0.00 125.60 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + +// Small molecule oxidation library, pressure-dependent reaction file, PEY, 7-Jul-04 +// Originally from Leeds methane oxidation mechanism v1.5. Includes all of +// the Leeds pressure-dependent reactions. +// The order of reactions is the same as the original model. +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html + +C2H2 + H (+M) = C2H3 (+M) 8.43E12 0.00 10.81 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + LOW / 3.43E18 0.0 6.15 / + TROE / 1 1 1 1231 / + + C2H4 + H (+M) = C2H5 (+M) 3.97E09 1.28 5.40 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + LOW / 1.35E19 0.00 3.16 / + TROE / 0.76 40 1025/ + + OH + OH (+M) = H2O2 (+M) 7.23E13 -0.37 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + LOW /5.53E19 -0.76 0.00 / + TROE /1 1 1 1040/ + + H + CH3 (+M) = CH4 (+M) 1.688E14 0.00 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + LOW / 1.408E24 -1.8 0.0 / + TROE / 0.37 3315 61 / + + CH3 + CH3 (+M) = C2H6 (+M) 3.61E13 0.00 0.00 *1.2 0 0 +N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ + LOW / 3.63E41 -7.0 11.56 / + TROE / 0.62 73 1180 / + +//****6/20/11: replacement rate for JP-10 modelling for HCO+M=H+CO+M, taken from GRI-Mech +HCO + M <=> H + CO + M 1.870E+17 -1.000 71.128 0.0 0.0 0.0 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ + +//1/25/12: replacement for JP-10 modelling +//! based on Jasper et al. JPCA 111, 2007, 3932-3950, fitted to Chebyshev form from a variant of Troe form using RMG-Py for Ar bath gas; the first coefficient supplied by old version of RMG-Py (now fixed by jwallen) was increased by log10 (Na~6.022E23) to convert to units of cm3/mole/s +CH3 + OH (+m) = CH2(S) + H2O (+m) 1.0E0 0.0 0.0 0.0 0.0 0.0 +TCHEB / 300.0 3000.0 / PCHEB / 0.0013156 131.56 / +CHEB / 6 4 / +CHEB / 1.24209299e+01 -7.99240713e-01 -2.99133178e-01 -1.43011979e-02 / +CHEB / 2.36291289e-01 8.56853348e-01 2.46313173e-01 -4.63755433e-02 / +CHEB / -8.27560935e-02 4.57236062e-02 1.05699460e-01 5.75309563e-02 / +CHEB / -4.91450296e-02 -7.60609148e-02 -2.14573921e-02 2.47001354e-02 / +CHEB / -6.64555754e-03 -4.12732608e-02 -3.08561333e-02 -9.59838131e-03 / +CHEB / 1.11918541e-02 -6.49913529e-03 -1.06088313e-02 -1.37528297e-02 / diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version5/reactions.txt b/output/RMG_database/kinetics_libraries/combustion_core/version5/reactions.txt index 5679042054..d37ab8190b 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version5/reactions.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version5/reactions.txt @@ -1,132 +1,180 @@ +// small molecule oxidation library, reaction file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html +// fix bug for O2 + HCO = HO2 + CO 1.52E13 0.00 -7.09, change E into positive, change A into 5.12E13 according to NIST + + Unit: -A: mol/m3/s -E: cal/mol - -Reactions: -C2H2 + O <=> CH2 + CO 2.170e+00 2.100 1570.27 *1.2 0 0 -C2H2 + O <=> HCCO + H 5.060e+00 2.100 1570.27 *1.2 0 0 -C4H2 + O <=> C3H2 + CO 7.890e+06 0.000 1347.99 *2 0 0 -O2 + CO <=> CO2 + O 1.260e+07 0.000 47060.23 *1.7 0 0 -O2 + CH <=> CO + OH 1.660e+07 0.000 0.00 *1.5 0 0 -O2 + CH <=> CO2 + H 1.660e+07 0.000 0.00 *1.5 0 0 -O2 + CH2 <=> CO2 + H2 5.430e+06 0.000 1491.40 *1.5 0 0 -O2 + CH2 <=> CO2 + H + H 5.430e+06 0.000 1491.40 *1.5 0 0 -O2 + CH2 <=> CO + OH + H 8.150e+06 0.000 1491.40 *1.5 0 0 -O2 + CH2 <=> CO + H2O 1.480e+06 0.000 1491.40 *1.5 0 0 -O2 + CH2 <=> CH2O + O 4.200e+06 0.000 1491.40 *1.5 0 0 -O2 + CH2(S) <=> CO + OH + H 3.130e+07 0.000 0.00 *1.5 0 0 -O2 + HCO <=> HO2 + CO 5.120e+07 0.000 1694.55 *1.3 0 0 -O2 + HCCO <=> CO + CO + OH 1.630e+06 0.000 855.64 *1.7 0 0 -CO + OH <=> CO2 + H 1.660e+01 1.300 -764.82 *1.5 0 0 -CO + HO2 <=> CO2 + OH 1.510e+08 0.000 23666.35 *1.3 0 0 -CO + CH <=> HCCO 2.770e+05 0.000 -1708.89 *2 0 0 -CO2 + CH <=> HCO + CO 3.430e+06 0.000 685.95 *2 0 0 -CO2 + CH2 <=> CH2O + CO 2.350e+04 0.000 0.00 *1.2 0 0 -CH2CO + H <=> CH3 + CO 1.810e+07 0.000 3377.15 *2 0 0 -CH2CO + O <=> CH2 + CO2 1.330e+06 0.000 1350.38 *1.3 0 0 -CH2CO + O <=> CH2O + CO 4.580e+05 0.000 1350.38 *1.3 0 0 -CH2CO + O <=> HCO + H + CO 2.520e+05 0.000 1350.38 *1.3 0 0 -CH2CO + O <=> HCO + HCO 2.520e+05 0.000 1350.38 *1.3 0 0 -CH2CO + OH <=> CH3 + CO2 2.520e+06 0.000 0.00 *2 0 0 -CH2CO + OH <=> CH2OH + CO 4.680e+06 0.000 0.00 *2 0 0 -H + HCO <=> CO + H2 9.030e+07 0.000 0.00 *1.3 0 0 -H + HCCO <=> CH2 + CO 1.510e+08 0.000 0.00 *1.4 0 0 -CH + O <=> CO + H 3.970e+07 0.000 0.00 *1.5 0 0 -CH3 + HCO <=> CH4 + CO 1.200e+08 0.000 0.00 *1.3 0 0 -C2H + O <=> CH + CO 1.000e+07 0.000 0.00 *2 0 0 -C2H + OH <=> CH2 + CO 1.810e+07 0.000 0.00 *1.7 0 0 -C2H3 + O <=> CO + CH3 3.000e+07 0.000 0.00 *1.5 0 0 -H2CCCH + O <=> C2H2 + CO + H 1.390e+08 0.000 0.00 *2 0 0 -O + HCO <=> CO + OH 3.010e+07 0.000 0.00 *1.3 0 0 -O + HCCO <=> H + CO + CO 9.640e+07 0.000 0.00 *1.3 0 0 -OH + HCO <=> H2O + CO 1.020e+08 0.000 0.00 *1.3 0 0 -OH + HCCO <=> HCO + HCO 1.000e+07 0.000 0.00 *2 0 0 -OH + HCCO <=> CH2O + CO 1.000e+07 0.000 0.00 *2 0 0 -HCO + HCO <=> CH2O + CO 3.010e+07 0.000 0.00 *1.3 0 0 -HCCO + HCCO <=> C2H2 + CO + CO 1.000e+07 0.000 0.00 *2 0 0 -CH + HCCO <=> C2H2 + CO 5.000e+07 0.000 0.00 *2 0 0 -CH2 + O <=> CO + H + H 7.200e+07 0.000 0.00 *1.7 0 0 -CH2 + O <=> CO + H2 4.800e+07 0.000 0.00 *1.7 0 0 -CH2 + HCO <=> CH3 + CO 1.810e+07 0.000 0.00 *1.5 0 0 -CH2 + HCCO <=> C2H3 + CO 3.000e+07 0.000 0.00 *2 0 0 -O2 + C2H <=> CO2 + CH 9.050e+06 0.000 0.00 *1.5 0 0 -O + HCO <=> CO2 + H 3.010e+07 0.000 0.00 *1.3 0 0 -CH4 + CH <=> C2H4 + H 3.010e+07 0.000 -396.75 *2 0 0 -C2H2 + CH <=> C2H + CH2 2.110e+08 0.000 -121.89 *2 0 0 -C2H4 + CH <=> C3H4 + H 1.320e+08 0.000 -344.17 *2 0 0 -C2H6 + CH <=> C2H4 + CH3 1.080e+08 0.000 -262.91 *2 0 0 -CH2O + CH <=> CH2 + HCO 9.640e+07 0.000 -516.25 *2 0 0 -H + CH2 <=> CH + H2 6.020e+06 0.000 -1787.76 *1.7 0 0 -CH + CH2 <=> C2H2 + H 4.000e+07 0.000 0.00 *2 0 0 -CH + CH3 <=> C2H3 + H 3.000e+07 0.000 0.00 *2 0 0 -CH + C2H3 <=> CH2 + C2H2 5.000e+07 0.000 0.00 *2 0 0 -CH + OH <=> HCO + H 3.000e+07 0.000 0.00 *2 0 0 -CH2 + CH2 <=> C2H2 + H2 1.200e+07 0.000 795.89 *1.5 0 0 -CH2 + CH2 <=> C2H2 + H + H 1.080e+08 0.000 795.89 *1.5 0 0 -CH2 + CH3 <=> C2H4 + H 4.220e+07 0.000 0.00 *1.4 0 0 -CH2 + C2H3 <=> C2H2 + CH3 1.810e+07 0.000 0.00 *1.5 0 0 -CH2 + OH <=> CH2O + H 1.810e+07 0.000 0.00 *1.5 0 0 -CH2 + HCCO <=> C2H + CH2O 1.000e+07 0.000 2000.48 *2 0 0 -CH4 + CH2 <=> CH3 + CH3 4.300e+06 0.000 10038.24 *2 0 0 -CH4 + CH2(S) <=> CH3 + CH3 7.000e+07 0.000 0.00 *2 0 0 -C2H2 + CH2 <=> C3H4 1.200e+07 0.000 6618.07 *1.3 0 0 -C2H2 + CH2(S) <=> H2CCCH + H 1.750e+08 0.000 0.00 *1.7 0 0 -H + CH2(S) <=> CH2 + H 2.000e+08 0.000 0.00 *2 0 0 -H2 + CH2(S) <=> CH3 + H 7.230e+07 0.000 0.00 *1.3 0 0 -C2H4 + CH2(S) <=> C3H6 9.640e+07 0.000 0.00 *1.5 0 0 -C2H6 + CH2(S) <=> CH3 + C2H5 2.400e+08 0.000 0.00 *2 0 0 -CH3 + OH <=> CH2(S) + H2O 7.230e+07 0.000 2782.03 *1.5 0 0 -C2H2 + C2H2 <=> H2CCCCH + H 2.000e+03 0.000 57839.39 *1.5 0 0 -C2H2 + C2H <=> C4H2 + H 9.030e+07 0.000 0.00 *1.5 0 0 -C2H4 + O <=> H + CH2HCO 4.740e+00 1.880 179.25 *1.3 0 0 -C2H4 + O <=> CH3 + HCO 8.130e+00 1.880 179.25 *1.3 0 0 -C2H4 + O <=> CH2CO + H2 6.800e-01 1.880 179.25 *1.3 0 0 -C4H2 + OH <=> C3H2 + HCO 6.680e+06 0.000 -408.70 *1.5 0 0 -O2 + H + H2O <=> HO2 + H2O 6.890e+03 0.000 -2086.52 *1.5 0 0 -O2 + H <=> OH + O 9.756e+07 0.000 14844.65 *1.3 0 0 -O2 + CH3 <=> CH2O + OH 3.310e+05 0.000 8943.59 *1.5 0 0 -O2 + C2H <=> HCCO + O 9.050e+06 0.000 0.00 *1.5 0 0 -O2 + C3H2 <=> HCO + HCCO 1.000e+07 0.000 0.00 *2 0 0 -O2 + H2CCCH <=> CH2CO + HCO 3.010e+04 0.000 2868.07 *2 0 0 -H2O2 + H <=> OH + H2O 2.410e+07 0.000 3965.11 *1.3 0 0 -CH3 + CH3 <=> C2H5 + H 3.010e+07 0.000 13513.38 *1.6 0 0 -H + HO2 <=> OH + OH 1.690e+08 0.000 874.76 *1.3 0 0 -H + HO2 <=> H2O + O 3.010e+07 0.000 1720.84 *1.3 0 0 -H + CH2OH <=> CH3 + OH 1.020e+07 0.000 0.00 *1.3 0 0 -CH3 + O <=> CH2O + H 8.430e+07 0.000 0.00 *1.2 0 0 -CH3 + HO2 <=> CH3O + OH 1.800e+07 0.000 0.00 *1.7 0 0 -C2H + OH <=> HCCO + H 2.000e+07 0.000 0.00 *2 0 0 -C2H5 + O <=> CH2O + CH3 6.620e+07 0.000 0.00 *1.5 0 0 -O2 + CH3 <=> CH3O + O 4.400e+07 0.000 31398.18 *1.5 0 0 -OH + OH <=> O + H2O 1.510e+03 1.140 100.38 *1.2 0 0 -H2 + O <=> OH + H 5.120e-02 2.670 6278.68 *1.2 0 0 -H2O + H <=> H2 + OH 4.520e+02 1.600 18422.56 *1.2 0 0 -CH4 + O <=> CH3 + OH 7.230e+02 1.560 8484.70 *1.2 0 0 -CH4 + OH <=> CH3 + H2O 1.570e+01 1.830 2782.03 *1.15 0 0 -C2H2 + OH <=> C2H + H2O 6.000e+07 0.000 12915.87 *2 0 0 -C2H4 + H <=> C2H3 + H2 5.420e+08 0.000 14904.40 *1.5 0 0 -C2H4 + OH <=> C2H3 + H2O 2.050e+07 0.000 5941.68 *1.5 0 0 -C2H6 + H <=> C2H5 + H2 1.450e+03 1.500 7411.57 *1.3 0 0 -C2H6 + CH3 <=> C2H5 + CH4 1.510e-13 6.000 6046.85 *1.2 0 0 -C2H6 + O <=> C2H5 + OH 1.000e+03 1.500 5803.06 *1.15 0 0 -C2H6 + OH <=> C2H5 + H2O 7.230e+00 2.000 865.20 *1.1 0 0 -C2H6 + HO2 <=> H2O2 + C2H5 1.320e+07 0.000 20466.06 *1.3 0 0 -O2 + CH2O <=> HCO + HO2 6.020e+07 0.000 40657.27 *1.5 0 0 -O2 + CH3O <=> CH2O + HO2 2.170e+04 0.000 1749.52 *1.3 0 0 -H2O2 + H <=> HO2 + H2 1.690e+06 0.000 3754.78 *1.3 0 0 -H2O2 + O <=> OH + HO2 6.620e+05 0.000 3974.67 *1.3 0 0 -H2O2 + OH <=> H2O + HO2 7.830e+06 0.000 1331.26 *1.5 0 0 -CH2O + H <=> HCO + H2 1.260e+02 1.620 2165.39 *1.3 0 0 -CH2O + CH3 <=> CH4 + HCO 4.090e+06 0.000 8831.26 *1.2 0 0 -CH2O + O <=> HCO + OH 4.160e+05 0.570 2762.91 *1.3 0 0 -CH2O + OH <=> HCO + H2O 3.430e+03 1.180 -446.94 *1.5 0 0 -H + HO2 <=> H2 + O2 4.280e+07 0.000 1410.13 *1.3 0 0 -H + CH3O <=> CH2O + H2 1.810e+07 0.000 0.00 *1.5 0 0 -O + HO2 <=> O2 + OH 3.190e+07 0.000 0.00 *1.5 0 0 -OH + HO2 <=> H2O + O2 2.890e+07 0.000 -497.13 *1.5 0 0 -C4H10 + HO2 <=> C4H9_1 + H2O2 1.120e+07 0.000 19383.37 *2 0 0 -C4H10 + HO2 <=> C4H9_2 + H2O2 6.760e+06 0.000 16993.31 *2 0 0 -C4H10 + OH <=> C4H9_1 + H2O 3.310e+01 1.800 953.63 *2 0 0 -C4H10 + OH <=> C4H9_2 + H2O 5.360e+00 2.000 -595.12 *2 0 0 -HO2 + HO2 <=> H2O2 + O2 1.000e+07 0.000 999.04 *2 0 0 -O2 + C2H3 <=> HCO + CH2O 4.560e+10 -1.390 1008.60 *3.16 0 0 +A: mol/cm3/s +E: kJ/mol + +Reactions: +// part with CO + C2H2 + O = CH2 + CO 2.17E06 2.1 6.57 *1.2 0 0 + C2H2 + O = HCCO + H 5.06E06 2.1 6.57 *1.2 0 0 +// C4H2 + O = C3H2 + CO 7.89E12 0.00 5.64 *2.0 0 0 + O2 + CO = CO2 + O 1.26E13 0.00 196.90 *1.7 0 0 +// O2 + CH = CO + OH 1.66E13 0.00 0.00 *1.5 0 0 +// O2 + CH = CO2 + H 1.66E13 0.00 0.00 *1.5 0 0 + O2 + CH2 = CO2 + H2 5.43E12 0.00 6.24 *1.5 0 0 + O2 + CH2 = CO2 + H + H 5.43E12 0.00 6.24 *1.5 0 0 + O2 + CH2 = CO + OH + H 8.15E12 0.00 6.24 *1.5 0 0 + O2 + CH2 = CO + H2O 1.48E12 0.00 6.24 *1.5 0 0 + O2 + CH2 = CH2O + O 4.20E12 0.00 6.24 *1.5 0 0 + O2 + CH2(S) = CO + OH + H 3.13E13 0.00 0.00 *1.5 0 0 + O2 + HCO = HO2 + CO 5.12E13 0.00 7.09 *1.3 0 0 + O2 + HCCO = CO + CO + OH 1.63E12 0.00 3.58 *1.7 0 0 + CO + OH = CO2 + H 1.66E07 1.30 -3.20 *1.5 0 0 + CO + HO2 = CO2 + OH 1.51E14 0.00 99.02 *1.3 0 0 +// CO + CH = HCCO 2.77E11 0.00 -7.15 *2.0 0 0 +// CO2 + CH = HCO + CO 3.43E12 0.00 2.87 *2.0 0 0 + CO2 + CH2 = CH2O + CO 2.35E10 0.00 0.00 *1.2 0 0 + CH2CO + H = CH3 + CO 1.81E13 0.00 14.13 *2.0 0 0 + CH2CO + O = CH2 + CO2 1.33E12 0.00 5.65 *1.3 0 0 + CH2CO + O = CH2O + CO 4.58E11 0.00 5.65 *1.3 0 0 + CH2CO + O = HCO + H + CO 2.52E11 0.00 5.65 *1.3 0 0 + CH2CO + O = HCO + HCO 2.52E11 0.00 5.65 *1.3 0 0 + CH2CO + OH = CH3 + CO2 2.52E12 0.00 0.00 *2.0 0 0 + CH2CO + OH = CH2OH + CO 4.68E12 0.00 0.00 *2.0 0 0 + H + HCO = CO + H2 9.03E13 0.00 0.00 *1.3 0 0 +// H + HCCO = CH2 + CO 1.51E14 0.00 0.00 *1.4 0 0 +// CH + O = CO + H 3.97E13 0.00 0.00 *1.5 0 0 + CH3 + HCO = CH4 + CO 1.20E14 0.00 0.00 *1.3 0 0 +// C2H + O = CH + CO 1.00E13 0.00 0.00 *2.0 0 0 + C2H + OH = CH2 + CO 1.81E13 0.00 0.00 *1.7 0 0 + C2H3 + O = CO + CH3 3.00E13 0.00 0.00 *1.5 0 0 + H2CCCH + O = C2H2 + CO + H 1.39E14 0.00 0.00 *2.0 0 0 + O + HCO = CO + OH 3.01E13 0.00 0.00 *1.3 0 0 + O + HCCO = H + CO + CO 9.64E13 0.00 0.00 *1.3 0 0 + OH + HCO = H2O + CO 1.02E14 0.00 0.00 *1.3 0 0 + OH + HCCO = HCO + HCO 1.00E13 0.00 0.00 *2.0 0 0 + OH + HCCO = CH2O + CO 1.00E13 0.00 0.00 *2.0 0 0 + HCO + HCO = CH2O + CO 3.01E13 0.00 0.00 *1.3 0 0 + HCCO + HCCO = C2H2 + CO + CO 1.00E13 0.00 0.00 *2.0 0 0 +// CH + HCCO = C2H2 + CO 5.00E13 0.00 0.00 *2.0 0 0 + CH2 + O = CO + H + H 7.20E13 0.00 0.00 *1.7 0 0 + CH2 + O = CO + H2 4.80E13 0.00 0.00 *1.7 0 0 + CH2 + HCO = CH3 + CO 1.81E13 0.00 0.00 *1.5 0 0 + CH2 + HCCO = C2H3 + CO 3.00E13 0.00 0.00 *2.0 0 0 + +// part with CO2 +// O2 + C2H = CO2 + CH 9.05E12 0.00 0.00 *1.5 0 0 + O + HCO = CO2 + H 3.01E13 0.00 0.00 *1.3 0 0 + +// part with CH +// CH4 + CH = C2H4 + H 3.01E13 0.00 -1.66 *2.0 0 0 +// C2H2 + CH = C2H + CH2 2.11E14 0.00 -0.51 *2.0 0 0 +// C2H4 + CH = C3H4 + H 1.32E14 0.00 -1.44 *2.0 0 0 +// C2H6 + CH = C2H4 + CH3 1.08E14 0.00 -1.10 *2.0 0 0 +// CH2O + CH = CH2 + HCO 9.64E13 0.00 -2.16 *2.0 0 0 +// H + CH2 = CH + H2 6.02E12 0.00 -7.48 *1.7 0 0 +// CH + CH2 = C2H2 + H 4.00E13 0.00 0.00 *2.0 0 0 +// CH + CH3 = C2H3 + H 3.00E13 0.00 0.00 *2.0 0 0 +// CH + C2H3 = CH2 + C2H2 5.00E13 0.00 0.00 *2.0 0 0 +// CH + OH = HCO + H 3.00E13 0.00 0.00 *2.0 0 0 + +// part with CH2 and CH2(S) + CH2 + CH2 = C2H2 + H2 1.20E13 0.00 3.33 *1.5 0 0 + CH2 + CH2 = C2H2 + H + H 1.08E14 0.00 3.33 *1.5 0 0 + CH2 + CH3 = C2H4 + H 4.22E13 0.00 0.00 *1.4 0 0 + CH2 + C2H3 = C2H2 + CH3 1.81E13 0.00 0.00 *1.5 0 0 + CH2 + OH = CH2O + H 1.81E13 0.00 0.00 *1.5 0 0 + CH2 + HCCO = C2H + CH2O 1.00E13 0.00 8.37 *2.0 0 0 + CH4 + CH2 = CH3 + CH3 4.30E12 0.00 42.00 *2.0 0 0 + CH4 + CH2(S) = CH3 + CH3 7.00E13 0.00 0.00 *2.0 0 0 + C2H2 + CH2 = C3H4 1.20E13 0.00 27.69 *1.3 0 0 + C2H2 + CH2(S) = H2CCCH + H 1.75E14 0.00 0.00 *1.7 0 0 + H + CH2(S) = CH2 + H 2.00E14 0.00 0.00 *2.0 0 0 + H2 + CH2(S) = CH3 + H 7.23E13 0.00 0.00 *1.3 0 0 + C2H4 + CH2(S) = C3H6 9.64E13 0.00 0.00 *1.5 0 0 + C2H6 + CH2(S) = CH3 + C2H5 2.40E14 0.00 0.00 *2.0 0 0 +// CH3 + OH = CH2(S) + H2O 7.23E13 0.00 11.64 *1.5 0 0 + +// others + C2H2 + C2H2 = H2CCCCH+ H 2.00E09 0.00 242.00 *1.5 0 0 +// C2H2 + C2H = C4H2 + H 9.03E13 0.00 0.00 *1.5 0 0 + C2H4 + O = H + CH2HCO 4.74E06 1.88 0.75 *1.3 0 0 + C2H4 + O = CH3 + HCO 8.13E06 1.88 0.75 *1.3 0 0 + C2H4 + O = CH2CO + H2 6.80E05 1.88 0.75 *1.3 0 0 + C4H2 + OH = C3H2 + HCO 6.68E12 0.00 -1.71 *1.5 0 0 + O2 + H + H2O = HO2 + H2O 6.89E15 0.0 -8.73 *1.5 0 0 +// O2 + H = OH + O 9.756E13 0.00 62.11 *1.3 0 0 + O2 + CH3 = CH2O + OH 3.31E11 0.00 37.42 *1.5 0 0 + O2 + C2H = HCCO + O 9.05E12 0.00 0.00 *1.5 0 0 + O2 + C3H2 = HCO + HCCO 1.00E13 0.00 0.00 *2.0 0 0 + O2 + H2CCCH = CH2CO + HCO 3.01E10 0.00 12.00 *2.0 0 0 + H2O2 + H = OH + H2O 2.41E13 0.00 16.59 *1.3 0 0 + CH3 + CH3 = C2H5 + H 3.01E13 0.00 56.54 *1.6 0 0 + H + HO2 = OH + OH 1.69E14 0.00 3.66 *1.3 0 0 + H + HO2 = H2O + O 3.01E13 0.00 7.20 *1.3 0 0 + H + CH2OH = CH3 + OH 1.02E13 0.00 0.00 *1.3 0 0 + CH3 + O = CH2O + H 8.43E13 0.00 0.00 *1.2 0 0 + CH3 + HO2 = CH3O + OH 1.80E13 0.00 0.00 *1.7 0 0 + C2H + OH = HCCO + H 2.00E13 0.00 0.00 *2.0 0 0 + C2H5 + O = CH2O + CH3 6.62E13 0.00 0.00 *1.5 0 0 + O2 + CH3 = CH3O + O 4.40E13 0.00 131.37 *1.5 0 0 + OH + OH = O + H2O 1.51E09 1.14 0.42 *1.2 0 0 + +// new adding from version 2 to version 3 + H2 + O = OH + H 5.12E04 2.67 26.27 *1.2 0 0 + H2O + H = H2 + OH 4.52E08 1.6 77.08 *1.2 0 0 + CH4 + O = CH3 + OH 7.23E08 1.56 35.5 *1.2 0 0 + CH4 + OH = CH3 + H2O 1.57E07 1.83 11.64 *1.15 0 0 + C2H2 + OH = C2H + H2O 6.00E13 0.00 54.04 *2.0 0 0 + C2H4 + H = C2H3 + H2 5.42E14 0.00 62.36 *1.5 0 0 + C2H4 + OH = C2H3 + H2O 2.05E13 0.00 24.86 *1.5 0 0 + C2H6 + H = C2H5 + H2 1.45E09 1.5 31.01 *1.3 0 0 + C2H6 + CH3 = C2H5 + CH4 1.51E-7 6.0 25.30 *1.2 0 0 + C2H6 + O = C2H5 + OH 1.00E09 1.5 24.28 *1.15 0 0 + C2H6 + OH = C2H5 + H2O 7.23E06 2.00 3.62 *1.1 0 0 + C2H6 + HO2 = H2O2 + C2H5 1.32E13 0.00 85.63 *1.3 0 0 + O2 + CH2O = HCO + HO2 6.02E13 0.00 170.11 *1.5 0 0 + O2 + CH3O = CH2O + HO2 2.17E10 0.00 7.32 *1.3 0 0 + H2O2 + H = HO2 + H2 1.69E12 0.00 15.71 *1.3 0 0 + H2O2 + O = OH + HO2 6.62E11 0.00 16.63 *1.3 0 0 + H2O2 + OH = H2O + HO2 7.83E12 0.00 5.57 *1.5 0 0 + CH2O + H = HCO + H2 1.26E08 1.62 9.06 *1.3 0 0 + CH2O + CH3 = CH4 + HCO 4.09E12 0.00 36.95 *1.2 0 0 + CH2O + O = HCO + OH 4.16E11 0.57 11.56 *1.3 0 0 + CH2O + OH = HCO + H2O 3.43E09 1.18 -1.87 *1.5 0 0 + H + HO2 = H2 + O2 4.28E13 0.00 5.90 *1.3 0 0 + H + CH3O = CH2O + H2 1.81E13 0.00 0.00 *1.5 0 0 + O + HO2 = O2 + OH 3.19E13 0.00 0.00 *1.5 0 0 + OH + HO2 = H2O + O2 2.89E13 0.00 -2.08 *1.5 0 0 + +// n-butane + HO2, JS, 12/10/2003, from NIST +// use C4H10 + HO2 in Pitz et al, Combustion and Flame, 63: 113-133(1986) + C4H10 + HO2 = C4H9_1 + H2O2 1.12E13 0 81.1 *2.0 0 0 + C4H10 + HO2 = C4H9_2 + H2O2 6.76E12 0 71.1 *2.0 0 0 + +// C4H10 + HO2 = C4H9_1 + H2O2 4.76E4 2.55 69.01 *2.0 0 0 +// C4H10 + HO2 = C4H9_2 + H2O2 9.63E3 2.6 58.20 *2.0 0 0 + + C4H10 + OH = C4H9_1 + H2O 3.31E7 1.8 3.99 *2.0 0 0 + C4H10 + OH = C4H9_2 + H2O 5.36E6 2.0 -2.49 *2.0 0 0 + +// CH2O + HO2 = HCO + H2O2 4.11E4 2.5 42.68 *2.0 0 0 + +// JS, from Kojima, S., Combustion and Flame, 99:87-136 +// C4H9O = CH3CHO + C2H5 2.51E14 0 61.1 *3.16 0 0 + +// HO2 disprop, from NIST +// use H2O2 + O2 in Pitz et al, Combustion and Flame, 63: 113-133(1986) + HO2 + HO2 = H2O2 + O2 1.0E13 0 4.18 *2.0 0 0 + +// From NIST + O2 + C2H3 = HCO + CH2O 4.56E16 -1.39 4.22 *3.16 0 0 + +//gmagoon 3/16/11: replacement rates: + + C4H2 + O = C3H2 + CO 2.7E13 0.00 7.19648 *2.0 0 0 +//Sandeep + +// H + HCCO = CH2(S) + CO 7.52173E15 -0.170761 6.60917192 *1.4 0 0 +//PDep fit at 1 atm, cf. Chebyshev evaluation and fitting for ketenyl.nb and ketene and keteneRL libraries used to get the Chebyshevs used in fitting + + C2H2 + C2H = C4H2 + H 2.37156E29 -6.78459 17.59932656 *1.5 0 0 +//Sandeep + +O2 + H = OH + O 1.04e+14 0.00 63.956624 *1.5 0 0 +// values from Hong Proci 33, 309-316 (via http://dx.doi.org/10.1016/j.combustflame.2010.10.002) to replace the above; the k here is about 10% lower around 1500 K diff --git a/output/RMG_database/kinetics_libraries/combustion_core/version5/species.txt b/output/RMG_database/kinetics_libraries/combustion_core/version5/species.txt index 90ce0a5319..fc660e2059 100644 --- a/output/RMG_database/kinetics_libraries/combustion_core/version5/species.txt +++ b/output/RMG_database/kinetics_libraries/combustion_core/version5/species.txt @@ -1,157 +1,198 @@ -C2H -1 C 0 {2,T} -2 C 1 {1,T} +// small molecule oxidation library, species file, version 2, JS, August 6, 2003 +// originally from Leeds methane oxidation mechanism v1.5 +// http://www.chem.leeds.ac.uk/Combustion/Combustion.html +// Note: every species except C in Leeds mechanism are included in our small molecule oxidation library +// some quesion remained: is C3H2 singlet or triplet? I made it triplet, need to be clarified. -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} -C2H3 -1 C 0 {2,D} -2 C 1 {1,D} +H2 +1 H 0 {2,S} +2 H 0 {1,S} -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +CH4 +1 C 0 -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} -C3H2 -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {3,S} -3 C 2S {1,S} {2,S} +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} C3H4 -1 C 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 0 {1,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} C3H6 -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} - -C4H10 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} C4H2 -1 C 0 {2,S} {3,T} -2 C 0 {1,S} {4,T} -3 C 0 {1,T} -4 C 0 {2,T} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -C4H9_1 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} -4 C 1 {2,S} +O2 +1 O 1 {2,S} +2 O 1 {1,S} -C4H9_2 -1 C 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 C 0 {1,S} -4 C 0 {2,S} +H2O +1 O 0 -CH -1 C 3 +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} -CH2 -1 C 2T +CO +1 C 2T {2,D} +2 O 0 {1,D} -CH2(S) -1 C 2S +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +CH2O +1 C 0 {2,D} +2 O 0 {1,D} CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -CH2HCO -1 C 1 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} +H +1 H 1 -CH2O -1 C 0 {2,D} -2 O 0 {1,D} +//CH +//1 C 3 -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} +CH2 +1 C 2T -CH3 -1 C 1 +CH2(S) +1 C 2S -CH3O -1 C 0 {2,S} -2 O 1 {1,S} +CH3 +1 C 1 -CH4 -1 C 0 +C2H +1 C 1 {2,T} +2 C 0 {1,T} -CO -1 C 2T {2,D} -2 O 0 {1,D} +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} -H -1 H 1 +C3H2 +1 C 2S {2,S} {3,S} +2 C 0 {1,S} {3,D} +3 C 0 {1,S} {2,D} -H2 -1 H 0 {2,S} -2 H 0 {1,S} +H2CCCH +1 C 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} H2CCCCH -1 C 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -H2CCCH -1 C 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} +O +1 O 2T -H2O -1 O 0 +OH +1 O 1 -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} +HO2 +1 O 1 {2,S} +2 O 0 {1,S} + +HCO +1 C 1 {2,D} +2 O 0 {1,D} + +CH3O +1 C 0 {2,S} +2 O 1 {1,S} + +CH2OH +1 C 1 {2,S} +2 O 0 {1,S} HCCO -1 C 0 {2,D} {3,D} -2 C 1 {1,D} -3 O 0 {1,D} +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} -HCO -1 C 1 {2,D} -2 O 0 {1,D} +CH2HCO +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} -HO2 -1 O 0 {2,S} -2 O 1 {1,S} +C3H5 +1 C 0 {2,D} {3,S} +2 C 0 {1,D} +3 C 1 {1,S} -O -1 O 2T +C4H10 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} -O2 -1 O 1 {2,S} -2 O 1 {1,S} +CH3CHO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + +C4H9_1 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} + +C4H9_2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} + +C4H9O2_1 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 1 {5,S} + +C4H9O2_2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 O 0 {3,S} {6,S} +6 O 1 {5,S} + +C3H5O2 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} -OH -1 O 1 diff --git a/output/RMG_database/thermo_groups/15_Dictionary.txt b/output/RMG_database/thermo_groups/15_Dictionary.txt index 9049966192..d7d48e8e59 100644 --- a/output/RMG_database/thermo_groups/15_Dictionary.txt +++ b/output/RMG_database/thermo_groups/15_Dictionary.txt @@ -1,58 +1,72 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1,5-Interaction Corrections dictionary -// -//////////////////////////////////////////////////////////////////////////////// +CsOsSs +1 * {Cs,Os,Ss} 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} -Cs(Cs(CsCsCs)Cs(CsCsR)RR) -1 * Cs 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 Cs 0 {2,S} -7 Cs 0 {3,S} -8 Cs 0 {3,S} +Cs(Cs(CsCsCs)Cs(CsCsR)RR) //S(QT) +1 * Cs 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} -Cs(Cs(CsCsCs)Cs(CsCsCs)RR) -1 * Cs 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 Cs 0 {2,S} -7 Cs 0 {3,S} -8 Cs 0 {3,S} -9 Cs 0 {3,S} +Cs(Cs(CsCsCs)Cs(CsCsCs)RR) //S(QQ) +1 * Cs 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} -Os(Cs(CsCsCs)Cs(CsCsR)) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 Cs 0 {2,S} -7 Cs 0 {3,S} -8 Cs 0 {3,S} +Os(Cs(CsCsCs)Cs(CsCsR)) //S(QT) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} -Os(Cs(CsCsCs)Cs(CsCsCs)) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 Cs 0 {2,S} -7 Cs 0 {3,S} -8 Cs 0 {3,S} -9 Cs 0 {3,S} +Os(Cs(CsCsCs)Cs(CsCsCs)) //S(QQ) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} -CsOs -1 * {Cs,Os} 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 Cs 0 {2,S} -7 Cs 0 {3,S} -8 Cs 0 {3,S} +Ss(Cs(CsCsCs)Cs(CsCsR)) //S(QT) +1 * Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +Ss(Cs(CsCsCs)Cs(CsCsCs)) //S(QQ) +1 * Ss 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} diff --git a/output/RMG_database/thermo_groups/15_Library.txt b/output/RMG_database/thermo_groups/15_Library.txt index 0eae2dab2b..b456bce41b 100644 --- a/output/RMG_database/thermo_groups/15_Library.txt +++ b/output/RMG_database/thermo_groups/15_Library.txt @@ -1,11 +1,10 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1,5-Interaction Corrections library -// -//////////////////////////////////////////////////////////////////////////////// +//gmagoon 2/9/09: same references as for gauche library +//values used are 1976 values (1.5 kcal/mol per 1,5 interaction in alkanes and 3.5 per 1,5 interaction in ethers) -0 CsOs 0 0 0 0 0 0 0 0 0 0 0 0 -1 Cs(Cs(CsCsCs)Cs(CsCsR)RR) 1.5 0 0 0 0 0 0 0 0 0 0 0 -2 Cs(Cs(CsCsCs)Cs(CsCsCs)RR) 3 0 0 0 0 0 0 0 0 0 0 0 -3 Os(Cs(CsCsCs)Cs(CsCsR)) 3.5 0 0 0 0 0 0 0 0 0 0 0 -4 Os(Cs(CsCsCs)Cs(CsCsCs)) 7 0 0 0 0 0 0 0 0 0 0 0 +0 CsOsSs 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 +1 Cs(Cs(CsCsCs)Cs(CsCsR)RR) 1.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QT) one 1,5 interaction +2 Cs(Cs(CsCsCs)Cs(CsCsCs)RR) 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QQ) two 1,5 interactions +3 Os(Cs(CsCsCs)Cs(CsCsR)) 3.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QT) one 1,5 interaction +4 Os(Cs(CsCsCs)Cs(CsCsCs)) 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QQ) two 1,5 interactions +5 Ss(Cs(CsCsCs)Cs(CsCsR)) 2.6 -5.2 -0.9 -1.1 -1.1 -0.9 -0.6 -0.4 -0.5 0 0 0 //S(QT) one 1,5 interaction +6 Ss(Cs(CsCsCs)Cs(CsCsCs)) 5.7 -1.7 -1.0 -1.0 -0.8 -0.7 -0.6 -0.7 -1.0 0 0 0 //S(QQ) two 1,5 interactions diff --git a/output/RMG_database/thermo_groups/15_Tree.txt b/output/RMG_database/thermo_groups/15_Tree.txt index d32f67247a..8e31ccb7e5 100644 --- a/output/RMG_database/thermo_groups/15_Tree.txt +++ b/output/RMG_database/thermo_groups/15_Tree.txt @@ -1,11 +1,7 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// 1,5-Interaction Corrections tree -// -//////////////////////////////////////////////////////////////////////////////// - -L1: CsOs - L2: Cs(Cs(CsCsCs)Cs(CsCsR)RR) - L3: Cs(Cs(CsCsCs)Cs(CsCsCs)RR) - L2: Os(Cs(CsCsCs)Cs(CsCsR)) - L3: Os(Cs(CsCsCs)Cs(CsCsCs)) +L0: CsOsSs +L1: Cs(Cs(CsCsCs)Cs(CsCsR)RR) //S(QT) + L2: Cs(Cs(CsCsCs)Cs(CsCsCs)RR) //S(QQ) +L1: Os(Cs(CsCsCs)Cs(CsCsR)) //S(QT) + L2: Os(Cs(CsCsCs)Cs(CsCsCs)) //S(QQ) +L1: Ss(Cs(CsCsCs)Cs(CsCsR)) //S(QT) + L2: Ss(Cs(CsCsCs)Cs(CsCsCs)) //S(QQ) diff --git a/output/RMG_database/thermo_groups/Abraham_Dictionary.txt b/output/RMG_database/thermo_groups/Abraham_Dictionary.txt index 5ea090c04f..62cb407b1c 100644 --- a/output/RMG_database/thermo_groups/Abraham_Dictionary.txt +++ b/output/RMG_database/thermo_groups/Abraham_Dictionary.txt @@ -134,14 +134,6 @@ Cds(Od*)Cds=CdsCds(Od) 5 * Od 0 {3,D} 6 Od 0 {4,D} -Css(OssH)-Css(OssH) -1 * Cs 0 {2,S} {4,S} -2 Os 0 {1,S} {3,S} -3 H 0 {2,S} -4 Cs 0 {5,S} {1,S} -5 Os 0 {4,S} {6,S} -6 H 0 {5,S} - Css(Oss*H)-Css(OssH) 1 Cs 0 {2,S} {4,S} 2 * Os 0 {1,S} {3,S} @@ -182,6 +174,47 @@ Cds-noH Cdd 1 * Cdd 0 +//Added by AJ on March 22, 2011 + +CtH +1 * Ct 0 {2,S} +2 H 0 {1,S} + +OssH_phenolic +1 * Os 0 {2,S} {3,S} +2 H 0 {1,S} +3 Cb 0 {1,S} +Cb-noH +1 * Cb 0 {2,S} +2 R!H 0 {1,S} + +CssH2(OssH)-Css(OssH) +1 * Cs 0 {2,S} {4,S} {7,S} {8,S} +2 Os 0 {1,S} {3,S} +3 H 0 {2,S} +4 Cs 0 {5,S} {1,S} +5 Os 0 {4,S} {6,S} +6 H 0 {5,S} +7 H 0 {1,S} +8 H 0 {1,S} +CssH(OssH)-Css(OssH) +1 * Cs 0 {2,S} {4,S} {7,S} {8,S} +2 Os 0 {1,S} {3,S} +3 H 0 {2,S} +4 Cs 0 {5,S} {1,S} +5 Os 0 {4,S} {6,S} +6 H 0 {5,S} +7 H 0 {1,S} +8 C 0 {1,S} +Css(OssH)-Css(OssH) +1 * Cs 0 {2,S} {4,S} {7,S} {8,S} +2 Os 0 {1,S} {3,S} +3 H 0 {2,S} +4 Cs 0 {5,S} {1,S} +5 Os 0 {4,S} {6,S} +6 H 0 {5,S} +7 C 0 {1,S} +8 C 0 {1,S} \ No newline at end of file diff --git a/output/RMG_database/thermo_groups/Abraham_Library.txt b/output/RMG_database/thermo_groups/Abraham_Library.txt index 4229a09cab..d5ede97ded 100644 --- a/output/RMG_database/thermo_groups/Abraham_Library.txt +++ b/output/RMG_database/thermo_groups/Abraham_Library.txt @@ -19,10 +19,9 @@ 6 Oss-noncyclic 0.185 0.211 0.014 0.360 0 fragment 7 Od 0.370 0.334 -0.041 0.495 0 fragment 8 Oss(CdsOd) -0.124 -0.206 0.067 0.234 0 fragment -9 OssCds(Od)Oss -0.19 -0.267 0 0 0 fragment +//9 OssCds(Od)Oss -0.19 -0.267 0 0 0 fragment 10 Cds(Od)OssH -0.311 -0.308 -0.012 0.255 0.243 fragment 12 Cds(Od)Cds=CdsCds(Od) -0.411 -0.051 0 0 0 fragment -13 Css(OssH)-Css(OssH) 0.052 0 -0.043 0.1 0 fragment 68 1,2-diol //14 CbCs-OssH fragment 15 CdsH2 -0.085 0.019 -0.045 0.244 0 fragment 16 CdsH 0.05 0.011 0.068 0.469 0 fragment @@ -36,4 +35,13 @@ 29 OssCds(Od*)Oss 0 0 0 0 0 fragment 31 Cds(Od*)Cds=CdsCds(Od) 0 0 0 0 0 fragment 32 Cb CdsH fragment -53 Cdd Cds-noH fragment \ No newline at end of file +53 Cdd Cds-noH fragment + +//Added by AJ on March 22, 2011 +54 CtH 0.034 0.028 0.04 0.332 0.082 fragment +55 OssH_phenolic 0.247 0.307 0.061 0.672 0.543 fragment +56 Cb-noH Cds-noH fragment +57 CssH2(OssH)-Css(OssH) 0.026 0 -0.0215 0.549 0 (0.5*fragment 68) + fragment 2 +58 CssH(OssH)-Css(OssH) 0.062 0.011 0.0675 0.499 0 (0.5*fragment 68) + fragment 3 +59 Css(OssH)-Css(OssH) 0.097 0.037 0.1655 0.493 0 (0.5*fragment 68) + fragment 4 +60 OssCds(Od)Oss 0.18 -0.089 -0.267 0.624 0 fragment 7 + fragment 46 diff --git a/output/RMG_database/thermo_groups/Abraham_Tree.txt b/output/RMG_database/thermo_groups/Abraham_Tree.txt index 6e5f6577c2..5f2eceb5d2 100644 --- a/output/RMG_database/thermo_groups/Abraham_Tree.txt +++ b/output/RMG_database/thermo_groups/Abraham_Tree.txt @@ -32,9 +32,9 @@ L1: C L2: Css L3: CssH3 L3: CssH2 - L4: Css(OssH)-Css(OssH) + L4: CssH2(OssH)-Css(OssH) L3: CssH - L4: Css(OssH)-Css(OssH) + L4: CssH(OssH)-Css(OssH) L3: Css-noH L4: Css(OssH)-Css(OssH) @@ -54,23 +54,21 @@ L1: C L4: Cds*(Od)Cds=CdsCds(Od) L2: Ct + L3: CtH L2: Cb + L3: Cb-noH L2: Cdd L1: O L2: Oss L3: OssH // Hydroxyl group - - L3: Oss*Cds(Od)Oss // Carbonate - L3: OssCds(Od)Oss* // Carbonate - - L3: Css(Oss*H)-Css(OssH) // 1,2-diol + L4: OssH_phenolic // Hydroxyl group attached to aromatic carbon + //L3: Oss*Cds(Od)Oss // Carbonate + //L3: OssCds(Od)Oss* // Carbonate + //L3: Css(Oss*H)-Css(OssH) // 1,2-diol L3: Oss-noncyclic L2: Od - - L3: OssCds(Od*)Oss // Carbonate - - L3: Cds(Od*)Cds=CdsCds(Od) // Quinone - + //L3: OssCds(Od*)Oss // Carbonate + L3: Cds(Od*)Cds=CdsCds(Od) // Quinone \ No newline at end of file diff --git a/output/RMG_database/thermo_groups/Gauche_Dictionary.txt b/output/RMG_database/thermo_groups/Gauche_Dictionary.txt index 9209a982a9..fc6e6a2af7 100644 --- a/output/RMG_database/thermo_groups/Gauche_Dictionary.txt +++ b/output/RMG_database/thermo_groups/Gauche_Dictionary.txt @@ -1,1387 +1,2250 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Gauche Interaction Corrections dictionary -// -//////////////////////////////////////////////////////////////////////////////// - -Cs(RRRR) -1 * Cs 0 - -Cs(CsRRR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} - -Cs(Cs(CsRR)RRR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} - -Cs(Cs(CsCsR)RRR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} - -Cs(Cs(CsCsCs)RRR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} - -Cs(CsCsRR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} - -Cs(Cs(CsRR)CsRR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Cs(Cs(CsRR)Cs(CsRR)RR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Cs(Cs(CsCsR)CsRR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Cs(Cs(CsCsR)Cs(CsRR)RR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Cs(Cs(CsCsR)Cs(CsCsR)RR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Cs(Cs(CsCsCs)CsRR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Cs(Cs(CsCsCs)Cs(CsRR)RR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Cs(Cs(CsCsCs)Cs(CsCsR)RR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)RR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} - -Cs(CsCsCsR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} - -Cs(Cs(CsRR)CsCsR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsRR)Cs(CsRR)CsR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsR)CsCsR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsR)Cs(CsRR)CsR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsR)Cs(CsCsR)CsR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsCs)CsCsR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsCs)Cs(CsRR)CsR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsCs)Cs(CsCsR)CsR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)CsR) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 Cs 0 {4,S} - -Cs(CsCsCsCs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs(Cs(CsRR)CsCsCs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsRR)Cs(CsRR)CsCs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsR)CsCsCs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsR)Cs(CsRR)CsCs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsR)Cs(CsCsR)CsCs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 Cs 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)CsCsCs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsRR)CsCs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsR)CsCs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 Cs 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -15 Cs 0 {5,S} -16 Cs 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 Cs 0 {4,S} -15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 Cs 0 {4,S} -15 Cs 0 {5,S} -16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 Cs 0 {4,S} -15 Cs 0 {5,S} -16 Cs 0 {5,S} -17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} - -Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {6,S} {7,S} {8,S} -3 Cs 0 {1,S} {9,S} {10,S} {11,S} -4 Cs 0 {1,S} {12,S} {13,S} {14,S} -5 Cs 0 {1,S} {15,S} {16,S} {17,S} -6 Cs 0 {2,S} -7 Cs 0 {2,S} -8 Cs 0 {2,S} -9 Cs 0 {3,S} -10 Cs 0 {3,S} -11 Cs 0 {3,S} -12 Cs 0 {4,S} -13 Cs 0 {4,S} -14 Cs 0 {4,S} -15 Cs 0 {5,S} -16 Cs 0 {5,S} -17 Cs 0 {5,S} - -Os(RR) -1 * Os 0 - -Os(CsR) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} - -Os(Cs(CsRR)R) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -4 Cs 0 {2,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} - -Os(Cs(CsCsR)R) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} - -Os(Cs(CsCsCs)R) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 Cs 0 {2,S} - -Os(CsCs) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} - -Os(Cs(CsRR)Cs) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 Cs 0 {2,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Os(Cs(CsRR)Cs(CsRR)) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 Cs 0 {2,S} -5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -7 Cs 0 {3,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Os(Cs(CsCsR)Cs) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Os(Cs(CsCsR)Cs(CsRR)) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -7 Cs 0 {3,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Os(Cs(CsCsR)Cs(CsCsR)) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} -7 Cs 0 {3,S} -8 Cs 0 {3,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Os(Cs(CsCsCs)Cs) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 Cs 0 {2,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Os(Cs(CsCsCs)Cs(CsRR)) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 Cs 0 {2,S} -7 Cs 0 {3,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Os(Cs(CsCsCs)Cs(CsCsR)) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 Cs 0 {2,S} -7 Cs 0 {3,S} -8 Cs 0 {3,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} - -Os(Cs(CsCsCs)Cs(CsCsCs)) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 Cs 0 {1,S} {7,S} {8,S} {9,S} -4 Cs 0 {2,S} -5 Cs 0 {2,S} -6 Cs 0 {2,S} -7 Cs 0 {3,S} -8 Cs 0 {3,S} -9 Cs 0 {3,S} - -Cd(CsCs) -1 * Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -Cd(Cs(CsRR)Cs) -1 * Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} {5,S} {6,S} {7,S} -4 Cs 0 {1,S} {8,S} {9,S} {10,S} -5 Cs 0 {3,S} -6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cd(Cs(CsRR)Cs(CsRR)) -1 * Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} {5,S} {6,S} {7,S} -4 Cs 0 {1,S} {8,S} {9,S} {10,S} -5 Cs 0 {3,S} -6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -8 Cs 0 {4,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cd(Cs(CsCsR)Cs) -1 * Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} {5,S} {6,S} {7,S} -4 Cs 0 {1,S} {8,S} {9,S} {10,S} -5 Cs 0 {3,S} -6 Cs 0 {3,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cd(Cs(CsCsR)Cs(CsRR)) -1 * Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} {5,S} {6,S} {7,S} -4 Cs 0 {1,S} {8,S} {9,S} {10,S} -5 Cs 0 {3,S} -6 Cs 0 {3,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -8 Cs 0 {4,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cd(Cs(CsCsR)Cs(CsCsR)) -1 * Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} {5,S} {6,S} {7,S} -4 Cs 0 {1,S} {8,S} {9,S} {10,S} -5 Cs 0 {3,S} -6 Cs 0 {3,S} -7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} -8 Cs 0 {4,S} -9 Cs 0 {4,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cd(Cs(CsCsCs)Cs) -1 * Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} {5,S} {6,S} {7,S} -4 Cs 0 {1,S} {8,S} {9,S} {10,S} -5 Cs 0 {3,S} -6 Cs 0 {3,S} -7 Cs 0 {3,S} -8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cd(Cs(CsCsCs)Cs(CsRR)) -1 * Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} {5,S} {6,S} {7,S} -4 Cs 0 {1,S} {8,S} {9,S} {10,S} -5 Cs 0 {3,S} -6 Cs 0 {3,S} -7 Cs 0 {3,S} -8 Cs 0 {4,S} -9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cd(Cs(CsCsCs)Cs(CsCsR)) -1 * Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} {5,S} {6,S} {7,S} -4 Cs 0 {1,S} {8,S} {9,S} {10,S} -5 Cs 0 {3,S} -6 Cs 0 {3,S} -7 Cs 0 {3,S} -8 Cs 0 {4,S} -9 Cs 0 {4,S} -10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} - -Cd(Cs(CsCsCs)Cs(CsCsCs)) -1 * Cd 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} {5,S} {6,S} {7,S} -4 Cs 0 {1,S} {8,S} {9,S} {10,S} -5 Cs 0 {3,S} -6 Cs 0 {3,S} -7 Cs 0 {3,S} -8 Cs 0 {4,S} -9 Cs 0 {4,S} -10 Cs 0 {4,S} +//P = primary Cs, S=secondary Cs, T=tertiary Cs, Q=quarternary Cs where n-ary Cs refers to a Cs bonded to n other Cs atoms +//notation in comments x(y1...yn) refers to central atom of type x, with ligands of type yi CsOsCd -1 * {Cs,Os,Cd} 0 +1 * {Cs,Os,Cd} 0 + +Cs(RRRR) //"zeroary" (methane, or bonded to all non-Cs atoms) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 {Cs,Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +3 {Cs,Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +4 {Cs,Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cs,Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} + +Cs(CsRRR) //P(P) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} + +Cs(Cs(CsRR)RRR) //P(S) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} + +Cs(Cs(CsCsR)RRR) //P(T) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} + +Cs(Cs(CsCsCs)RRR) //P(Q) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} + +Cs(CsCsRR) //S(PP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} + +Cs(Cs(CsRR)CsRR) //S(SP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs(Cs(CsRR)Cs(CsRR)RR) //S(SS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs(Cs(CsCsR)CsRR) //S(TP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs(Cs(CsCsR)Cs(CsRR)RR) //S(TS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs(Cs(CsCsR)Cs(CsCsR)RR) //S(TT) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs(Cs(CsCsCs)CsRR) //S(QP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs(Cs(CsCsCs)Cs(CsRR)RR) //S(QS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs(Cs(CsCsCs)Cs(CsCsR)RR) //S(QT) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)RR) //S(QQ) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} + +Cs(CsCsCsR) //T(PPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} + +Cs(Cs(CsRR)CsCsR) //T(SPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsRR)Cs(CsRR)CsR) //T(SSP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) //T(SSS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsR)CsCsR) //T(TPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsR)Cs(CsRR)CsR) //T(TSP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) //T(TSS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsR)Cs(CsCsR)CsR) //T(TTP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) //T(TTS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) //T(TTT) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsCs)CsCsR) //T(QPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsCs)Cs(CsRR)CsR) //T(QSP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) //T(QSS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsCs)Cs(CsCsR)CsR) //T(QTP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) //T(QTS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) //T(QTT) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)CsR) //T(QQP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) //T(QQS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) //T(QQT) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) //T(QQQ) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 Cs 0 {4,S} + +Cs(CsCsCsCs) //Q(PPPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} + +Cs(Cs(CsRR)CsCsCs) //Q(SPPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsRR)Cs(CsRR)CsCs) //Q(SSPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) //Q(SSSP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) //Q(SSSS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsR)CsCsCs) //Q(TPPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsR)Cs(CsRR)CsCs) //Q(TSPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) //Q(TSSP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) //Q(TSSS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsR)Cs(CsCsR)CsCs) //Q(TTPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) //Q(TTSP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) //Q(TTSS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) //Q(TTTP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) //Q(TTTS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) //Q(TTTT) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 Cs 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)CsCsCs) //Q(QPPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsRR)CsCs) //Q(QSPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs) //Q(QSSP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR)) //Q(QSSS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsR)CsCs) //Q(QTPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) //Q(QTSP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) //Q(QTSS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) //Q(QTTP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) //Q(QTTS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) //Q(QTTT) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 Cs 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs) //Q(QQPP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) //Q(QQSP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) //Q(QQSS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) //Q(QQTP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) //Q(QQTS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) //Q(QQTT) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +15 Cs 0 {5,S} +16 Cs 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) //Q(QQQP) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 Cs 0 {4,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) //Q(QQQS) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 Cs 0 {4,S} +15 Cs 0 {5,S} +16 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) //Q(QQQT) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 Cs 0 {4,S} +15 Cs 0 {5,S} +16 Cs 0 {5,S} +17 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) //Q(QQQQ) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {6,S} {7,S} {8,S} +3 Cs 0 {1,S} {9,S} {10,S} {11,S} +4 Cs 0 {1,S} {12,S} {13,S} {14,S} +5 Cs 0 {1,S} {15,S} {16,S} {17,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {2,S} +9 Cs 0 {3,S} +10 Cs 0 {3,S} +11 Cs 0 {3,S} +12 Cs 0 {4,S} +13 Cs 0 {4,S} +14 Cs 0 {4,S} +15 Cs 0 {5,S} +16 Cs 0 {5,S} +17 Cs 0 {5,S} + +Os(RR) //zeroary oxygen (water or no Cs groups) +1 * Os 0 + +Os(CsR) //P(P) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} + +Os(Cs(CsRR)R) //P(S) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +4 Cs 0 {2,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} + +Os(Cs(CsCsR)R) //P(T) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} + +Os(Cs(CsCsCs)R) //P(Q) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} + +Os(CsCs) //S(PP) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} + +Os(Cs(CsRR)Cs) //S(SP) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + + +Os(Cs(CsRR)Cs(CsRR)) //S(SS) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +7 Cs 0 {3,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Os(Cs(CsCsR)Cs) //S(TP) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Os(Cs(CsCsR)Cs(CsRR)) //S(TS) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +7 Cs 0 {3,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Os(Cs(CsCsR)Cs(CsCsR)) //S(TT) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Os(Cs(CsCsCs)Cs) //S(QP) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Os(Cs(CsCsCs)Cs(CsRR)) //S(QS) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Os(Cs(CsCsCs)Cs(CsCsR)) //S(QT) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Os(Cs(CsCsCs)Cs(CsCsCs)) //S(QQ) +1 * Os 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 Cs 0 {1,S} {7,S} {8,S} {9,S} +4 Cs 0 {2,S} +5 Cs 0 {2,S} +6 Cs 0 {2,S} +7 Cs 0 {3,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +Cd(CsCs) //S(PP) +1 * Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +Cd(Cs(CsRR)Cs) //S(SP) +1 * Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {8,S} {9,S} {10,S} +5 Cs 0 {3,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + + +Cd(Cs(CsRR)Cs(CsRR)) //S(SS) +1 * Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {8,S} {9,S} {10,S} +5 Cs 0 {3,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +8 Cs 0 {4,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cd(Cs(CsCsR)Cs) //S(TP) +1 * Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {8,S} {9,S} {10,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cd(Cs(CsCsR)Cs(CsRR)) //S(TS) +1 * Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {8,S} {9,S} {10,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +8 Cs 0 {4,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cd(Cs(CsCsR)Cs(CsCsR)) //S(TT) +1 * Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {8,S} {9,S} {10,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +8 Cs 0 {4,S} +9 Cs 0 {4,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cd(Cs(CsCsCs)Cs) //S(QP) +1 * Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {8,S} {9,S} {10,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cd(Cs(CsCsCs)Cs(CsRR)) //S(QS) +1 * Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {8,S} {9,S} {10,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 Cs 0 {4,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cd(Cs(CsCsCs)Cs(CsCsR)) //S(QT) +1 * Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {8,S} {9,S} {10,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 Cs 0 {4,S} +9 Cs 0 {4,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cd(Cs(CsCsCs)Cs(CsCsCs)) //S(QQ) +1 * Cd 0 {2,D} {3,S} {4,S} +2 Cd 0 {1,D} +3 Cs 0 {1,S} {5,S} {6,S} {7,S} +4 Cs 0 {1,S} {8,S} {9,S} {10,S} +5 Cs 0 {3,S} +6 Cs 0 {3,S} +7 Cs 0 {3,S} +8 Cs 0 {4,S} +9 Cs 0 {4,S} +10 Cs 0 {4,S} + +//added AG Vandeputte to deal with 3 membered ring structures + +3memberedring +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 {Cs,Cd,Cdd,Ct,Cb,Cbf,Os,CO} 0 {1,S} {3,S} +3 {Cs,Cd,Cdd,Ct,Cb,Cbf,Os,CO} 0 {1,S} {2,S} +4 {Cs,Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cs,Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} + +Cs3 +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {1,S} {2,S} +4 {Cs,Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cs,Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} + +Cs3(CsCsRR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {1,S} {2,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} + +Cs3(Cs(CsRR)Cs(CsRR)RR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs3(Cs(CsCsR)Cs(CsRR)RR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs3(Cs(CsCsR)Cs(CsCsR)RR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs3(Cs(CsCsCs)Cs(CsRR)RR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + +Cs3(Cs(CsCsCs)Cs(CsCsR)RR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} + + +Cs3(Cs(CsCsCs)Cs(CsCsCs)RR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} + +Cs3(CsCsCsR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} + +Cs3(Cs(CsRR)Cs(CsRR)CsR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsR)Cs(CsRR)CsR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsR)Cs(CsCsR)CsR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsCs)Cs(CsRR)CsR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + + + +Cs3(Cs(CsCsCs)Cs(CsCsR)CsR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)CsR) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 Cs 0 {4,S} + +Cs3(CsCsCsCs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} +5 Cs 0 {1,S} + +Cs3(Cs(CsRR)Cs(CsRR)CsCs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsR)Cs(CsRR)CsCs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsR)Cs(CsCsR)CsCs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 Cs 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsRR)CsCs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsR)CsCs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 Cs 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)CsCs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {4,S} +13 Cs 0 {5,S} +14 Cs 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 Cs 0 {4,S} +13 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 Cs 0 {4,S} +13 Cs 0 {5,S} +14 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 Cs 0 {4,S} +13 Cs 0 {5,S} +14 Cs 0 {5,S} +15 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {5,S} + +Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {6,S} {7,S} +3 Cs 0 {1,S} {2,S} {8,S} {9,S} +4 Cs 0 {1,S} {10,S} {11,S} {12,S} +5 Cs 0 {1,S} {13,S} {14,S} {15,S} +6 Cs 0 {2,S} +7 Cs 0 {2,S} +8 Cs 0 {3,S} +9 Cs 0 {3,S} +10 Cs 0 {4,S} +11 Cs 0 {4,S} +12 Cs 0 {4,S} +13 Cs 0 {5,S} +14 Cs 0 {5,S} +15 Cs 0 {5,S} + + diff --git a/output/RMG_database/thermo_groups/Gauche_Library.txt b/output/RMG_database/thermo_groups/Gauche_Library.txt index 69c27de7f8..403bd53a73 100644 --- a/output/RMG_database/thermo_groups/Gauche_Library.txt +++ b/output/RMG_database/thermo_groups/Gauche_Library.txt @@ -1,102 +1,178 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Gauche Interaction Corrections library -// -//////////////////////////////////////////////////////////////////////////////// +//gmagoon, 2/9/09 +//the following gauche counting scheme is used (cf. Cohen and Benson, "The thermochemistry of alkanes and cycloalkanes" in The Chemistry of Alkanes and Cycloalkanes, ed. S. Patai, Z. Rappoport, 1992, p. 240 +//S-S(gauche) and S-T(syn) and T-T(cis) should be one and two and three, respectively, but they are ignored here and the lower value is used +//P-P,S,T,orQ: 0 +//S-S: 0 +//S-T: 1 +//S-Q: 2 +//T-T: 2 (except T-T-T, which is 5 total) +//T-Q: 4 +//Q-Q: 6 +//based on NIST Webbook Group additivity implementation, it seems that this is only applicable to non-rings and corrections are lower for ring atoms +//the above is the "simple" counting scheme (same as used by NIST Webbook with the exception of T-T-T); there is also the revised counting scheme, but as far as I know, it has only been tested on the 1992 revision of values (this is based on 1976 values to be consistent with rest of database) +//the total contributions for each group will be added and divided by two (since each bond will be counted twice) (except in the case of T-T-T, alkenes, and ethers, where it will not be divided by two, since it wouldn't be double-counted); the number of interactions (with division by two where applicable) appears in the comments +//a single gauche correction is worth 0.8 kcal/mol for alkanes and 0.5 kcal/mol for ethers (cf. Benson, Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters, 2nd Edition, 1976. and Cohen and Benson, Chem. Rev. 93 (1993) 2419) +//for alkenes, the value of 0.5 kcal/mol is used and the counting scheme discussed in Benson, Cruickshank, Golden, Haugen, O'Neal, Rodgers, Shaw, and Walsh, Chemical Reviews, 1969, 69, 279, (including neglecting gauche for "secondary" Cs) was used +//Modified 11/06/13 to be able to deal with 3-membered cyclic components by A.G. Vandeputte +//just referenced the open ring analogue for that node + +0 CsOsCd 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 +1 Cs(RRRR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //"zeroary" (e.g. methane) +2 Cs(CsRRR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //P(P) +3 Cs(Cs(CsRR)RRR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //P(S) +4 Cs(Cs(CsCsR)RRR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //P(T) +5 Cs(Cs(CsCsCs)RRR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //P(Q) +6 Cs(CsCsRR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(PP) +7 Cs(Cs(CsRR)CsRR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(SP) +8 Cs(Cs(CsRR)Cs(CsRR)RR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(SS) +9 Cs(Cs(CsCsR)CsRR) 0.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(TP) 0.5 gauche interactions +10 Cs(Cs(CsCsR)Cs(CsRR)RR) 0.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(TS) 0.5 gauche interactions +11 Cs(Cs(CsCsR)Cs(CsCsR)RR) 0.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(TT) 1 gauche interaction +12 Cs(Cs(CsCsCs)CsRR) 0.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QP) 1 gauche interaction(GI) +13 Cs(Cs(CsCsCs)Cs(CsRR)RR) 0.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QS) 1 GI +14 Cs(Cs(CsCsCs)Cs(CsCsR)RR) 1.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QT) 1.5 GI +15 Cs(Cs(CsCsCs)Cs(CsCsCs)RR) 1.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QQ) 2 GI +16 Cs(CsCsCsR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(PPP) +17 Cs(Cs(CsRR)CsCsR) 0.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(SPP) 0.5 GI +18 Cs(Cs(CsRR)Cs(CsRR)CsR) 0.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(SSP) 1 GI +19 Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) 1.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(SSS) 1.5 GI +20 Cs(Cs(CsCsR)CsCsR) 0.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(TPP) 1 GI +21 Cs(Cs(CsCsR)Cs(CsRR)CsR) 1.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(TSP) 1.5 GI +22 Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) 1.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(TSS) 2 GI +23 Cs(Cs(CsCsR)Cs(CsCsR)CsR) 2.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(TTP) 3 GI (4/2 + 1 for T-T-T) +24 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) 2.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(TTS) 3.5 GI (5/2 + 1 for T-T-T) +25 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) 3.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(TTT) 4 GI (6/2 + 1 for T-T-T) +26 Cs(Cs(CsCsCs)CsCsR) 1.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(QPP) 2 GI +27 Cs(Cs(CsCsCs)Cs(CsRR)CsR) 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(QSP) 2.5 GI +28 Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) 2.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(QSS) 3 GI +29 Cs(Cs(CsCsCs)Cs(CsCsR)CsR) 2.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(QTP) 3 GI +30 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) 2.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(QTS) 3.5 GI +31 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(QTT) 5 GI (8/2 + 1 for T-T-T) +32 Cs(Cs(CsCsCs)Cs(CsCsCs)CsR) 3.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(QQP) 4 GI +33 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) 3.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(QQS) 4.5 GI +34 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(QQT) 5 GI +35 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) 4.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //T(QQQ) 6 GI +36 Cs(CsCsCsCs) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(PPPP) +37 Cs(Cs(CsRR)CsCsCs) 0.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(SPPP) 1 GI +38 Cs(Cs(CsRR)Cs(CsRR)CsCs) 1.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(SSPP) 2 GI +39 Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) 2.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(SSSP) 3 GI +40 Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) 3.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(SSSS) 4 GI +41 Cs(Cs(CsCsR)CsCsCs) 1.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(TPPP) 2 GI +42 Cs(Cs(CsCsR)Cs(CsRR)CsCs) 2.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(TSPP) 3 GI +43 Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) 3.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(TSSP) 4 GI +44 Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(TSSS) 5 GI +45 Cs(Cs(CsCsR)Cs(CsCsR)CsCs) 3.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(TTPP) 4 GI +46 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(TTSP) 5 GI +47 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) 4.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(TTSS) 6 GI +48 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) 4.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(TTTP) 6 GI +49 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) 5.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(TTTS) 7 GI +50 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) 6.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(TTTT) 8 GI +51 Cs(Cs(CsCsCs)CsCsCs) 2.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QPPP) 3 GI +52 Cs(Cs(CsCsCs)Cs(CsRR)CsCs) 3.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QSPP) 4 GI +53 Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs) 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QSSP) 5 GI +54 Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR)) 4.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QSSS) 6 GI +55 Cs(Cs(CsCsCs)Cs(CsCsR)CsCs) 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QTPP) 5 GI +56 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) 4.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QTSP) 6 GI +57 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) 5.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QTSS) 7 GI +58 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) 5.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QTTP) 7 GI +59 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) 6.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QTTS) 8 GI +60 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) 7.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QTTT) 9 GI +61 Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs) 4.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QQPP) 6 GI +62 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) 5.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QQSP) 7 GI +63 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) 6.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QQSS) 8 GI +64 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) 6.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QQTP) 8 GI +65 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) 7.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QQTS) 9 GI +66 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QQTT) 10 GI +67 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) 7.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QQQP) 9 GI +68 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QQQS) 10 GI +69 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) 8.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QQQT) 11 GI +70 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) 9.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //Q(QQQQ) 12 GI +71 Os(RR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //zeroary oxygen (e.g. water) +72 Os(CsR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //P(P) +73 Os(Cs(CsRR)R) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //P(S) +74 Os(Cs(CsCsR)R) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //P(T) +75 Os(Cs(CsCsCs)R) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //P(Q) +76 Os(CsCs) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(PP) +77 Os(Cs(CsRR)Cs) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(SP) +78 Os(Cs(CsRR)Cs(CsRR)) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(SS) +79 Os(Cs(CsCsR)Cs) 0.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(TP) 1 GI +80 Os(Cs(CsCsR)Cs(CsRR)) 0.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(TS) 1 GI +81 Os(Cs(CsCsR)Cs(CsCsR)) 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(TT) 2 GI +82 Os(Cs(CsCsCs)Cs) 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QP) 2 GI +83 Os(Cs(CsCsCs)Cs(CsRR)) 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QS) 2 GI +84 Os(Cs(CsCsCs)Cs(CsCsR)) 1.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QT) 3 GI +85 Os(Cs(CsCsCs)Cs(CsCsCs)) 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QQ) 4 GI +86 Cd(CsCs) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(PP) +87 Cd(Cs(CsRR)Cs) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(SP) +88 Cd(Cs(CsRR)Cs(CsRR)) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(SS) +89 Cd(Cs(CsCsR)Cs) 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(TP) 2 GI +90 Cd(Cs(CsCsR)Cs(CsRR)) 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(TS) 2 GI +91 Cd(Cs(CsCsR)Cs(CsCsR)) 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(TT) 4 GI +92 Cd(Cs(CsCsCs)Cs) 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QP) 2 GI +93 Cd(Cs(CsCsCs)Cs(CsRR)) 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QS) 2 GI +94 Cd(Cs(CsCsCs)Cs(CsCsR)) 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QT) 4 GI +95 Cd(Cs(CsCsCs)Cs(CsCsCs)) 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QQ) 4 GI + +100 3memberedring Cs3 +101 Cs3 Cs3(CsCsRR) +102 Cs3(CsCsRR) Cs3(Cs(CsRR)Cs(CsRR)RR) +103 Cs3(Cs(CsRR)Cs(CsRR)RR) Cs(Cs(CsRR)Cs(CsRR)RR) +104 Cs3(Cs(CsCsR)Cs(CsRR)RR) Cs(Cs(CsCsR)Cs(CsRR)RR) +105 Cs3(Cs(CsCsR)Cs(CsCsR)RR) Cs(Cs(CsCsR)Cs(CsCsR)RR) +106 Cs3(Cs(CsCsCs)Cs(CsRR)RR) Cs(Cs(CsCsCs)Cs(CsRR)RR) +107 Cs3(Cs(CsCsCs)Cs(CsCsR)RR) Cs(Cs(CsCsCs)Cs(CsCsR)RR) +108 Cs3(Cs(CsCsCs)Cs(CsCsCs)RR) Cs(Cs(CsCsCs)Cs(CsCsCs)RR) +109 Cs3(CsCsCsR) Cs3(Cs(CsRR)Cs(CsRR)CsR) +110 Cs3(Cs(CsRR)Cs(CsRR)CsR) Cs(Cs(CsRR)Cs(CsRR)CsR) +111 Cs3(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) +112 Cs3(Cs(CsCsR)Cs(CsRR)CsR) Cs(Cs(CsCsR)Cs(CsRR)CsR) +113 Cs3(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) +114 Cs3(Cs(CsCsR)Cs(CsCsR)CsR) Cs(Cs(CsCsR)Cs(CsCsR)CsR) +115 Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) +116 Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) +117 Cs3(Cs(CsCsCs)Cs(CsRR)CsR) Cs(Cs(CsCsCs)Cs(CsRR)CsR) +118 Cs3(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) +119 Cs3(Cs(CsCsCs)Cs(CsCsR)CsR) Cs(Cs(CsCsCs)Cs(CsCsR)CsR) +120 Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) +121 Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) +122 Cs3(Cs(CsCsCs)Cs(CsCsCs)CsR) Cs(Cs(CsCsCs)Cs(CsCsCs)CsR) +123 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) +124 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) +125 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) +126 Cs3(CsCsCsCs) Cs3(Cs(CsRR)Cs(CsRR)CsCs) +127 Cs3(Cs(CsRR)Cs(CsRR)CsCs) Cs(Cs(CsRR)Cs(CsRR)CsCs) +128 Cs3(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) +129 Cs3(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) +130 Cs3(Cs(CsCsR)Cs(CsRR)CsCs) Cs(Cs(CsCsR)Cs(CsRR)CsCs) +131 Cs3(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) +132 Cs3(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) +133 Cs3(Cs(CsCsR)Cs(CsCsR)CsCs) Cs(Cs(CsCsR)Cs(CsCsR)CsCs) +134 Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) +135 Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) +136 Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) +137 Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) +138 Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) +139 Cs3(Cs(CsCsCs)Cs(CsCsR)CsCs) Cs(Cs(CsCsCs)Cs(CsCsR)CsCs) +140 Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) +141 Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) +142 Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) +143 Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) +144 Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) +145 Cs3(Cs(CsCsCs)Cs(CsCsCs)CsCs) Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs) +146 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) +147 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) +148 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) +149 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) +150 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) +151 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) +152 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) +153 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) +154 Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) + + + + + + + -0 CsOsCd 0 0 0 0 0 0 0 0 0 0 0 0 -1 Cs(RRRR) 0 0 0 0 0 0 0 0 0 0 0 0 -2 Cs(CsRRR) 0 0 0 0 0 0 0 0 0 0 0 0 -3 Cs(Cs(CsRR)RRR) 0 0 0 0 0 0 0 0 0 0 0 0 -4 Cs(Cs(CsCsR)RRR) 0 0 0 0 0 0 0 0 0 0 0 0 -5 Cs(Cs(CsCsCs)RRR) 0 0 0 0 0 0 0 0 0 0 0 0 -6 Cs(CsCsRR) 0 0 0 0 0 0 0 0 0 0 0 0 -7 Cs(Cs(CsRR)CsRR) 0 0 0 0 0 0 0 0 0 0 0 0 -8 Cs(Cs(CsRR)Cs(CsRR)RR) 0 0 0 0 0 0 0 0 0 0 0 0 -9 Cs(Cs(CsCsR)CsRR) 0.4 0 0 0 0 0 0 0 0 0 0 0 -10 Cs(Cs(CsCsR)Cs(CsRR)RR) 0.4 0 0 0 0 0 0 0 0 0 0 0 -11 Cs(Cs(CsCsR)Cs(CsCsR)RR) 0.8 0 0 0 0 0 0 0 0 0 0 0 -12 Cs(Cs(CsCsCs)CsRR) 0.8 0 0 0 0 0 0 0 0 0 0 0 -13 Cs(Cs(CsCsCs)Cs(CsRR)RR) 0.8 0 0 0 0 0 0 0 0 0 0 0 -14 Cs(Cs(CsCsCs)Cs(CsCsR)RR) 1.2 0 0 0 0 0 0 0 0 0 0 0 -15 Cs(Cs(CsCsCs)Cs(CsCsCs)RR) 1.6 0 0 0 0 0 0 0 0 0 0 0 -16 Cs(CsCsCsR) 0 0 0 0 0 0 0 0 0 0 0 0 -17 Cs(Cs(CsRR)CsCsR) 0.4 0 0 0 0 0 0 0 0 0 0 0 -18 Cs(Cs(CsRR)Cs(CsRR)CsR) 0.8 0 0 0 0 0 0 0 0 0 0 0 -19 Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) 1.2 0 0 0 0 0 0 0 0 0 0 0 -20 Cs(Cs(CsCsR)CsCsR) 0.8 0 0 0 0 0 0 0 0 0 0 0 -21 Cs(Cs(CsCsR)Cs(CsRR)CsR) 1.2 0 0 0 0 0 0 0 0 0 0 0 -22 Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) 1.6 0 0 0 0 0 0 0 0 0 0 0 -23 Cs(Cs(CsCsR)Cs(CsCsR)CsR) 2.4 0 0 0 0 0 0 0 0 0 0 0 -24 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) 2.8 0 0 0 0 0 0 0 0 0 0 0 -25 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) 3.2 0 0 0 0 0 0 0 0 0 0 0 -26 Cs(Cs(CsCsCs)CsCsR) 1.6 0 0 0 0 0 0 0 0 0 0 0 -27 Cs(Cs(CsCsCs)Cs(CsRR)CsR) 2 0 0 0 0 0 0 0 0 0 0 0 -28 Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) 2.4 0 0 0 0 0 0 0 0 0 0 0 -29 Cs(Cs(CsCsCs)Cs(CsCsR)CsR) 2.4 0 0 0 0 0 0 0 0 0 0 0 -30 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) 2.8 0 0 0 0 0 0 0 0 0 0 0 -31 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) 4 0 0 0 0 0 0 0 0 0 0 0 -32 Cs(Cs(CsCsCs)Cs(CsCsCs)CsR) 3.2 0 0 0 0 0 0 0 0 0 0 0 -33 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) 3.6 0 0 0 0 0 0 0 0 0 0 0 -34 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) 4 0 0 0 0 0 0 0 0 0 0 0 -35 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) 4.8 0 0 0 0 0 0 0 0 0 0 0 -36 Cs(CsCsCsCs) 0 0 0 0 0 0 0 0 0 0 0 0 -37 Cs(Cs(CsRR)CsCsCs) 0.8 0 0 0 0 0 0 0 0 0 0 0 -38 Cs(Cs(CsRR)Cs(CsRR)CsCs) 1.6 0 0 0 0 0 0 0 0 0 0 0 -39 Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) 2.4 0 0 0 0 0 0 0 0 0 0 0 -40 Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) 3.2 0 0 0 0 0 0 0 0 0 0 0 -41 Cs(Cs(CsCsR)CsCsCs) 1.6 0 0 0 0 0 0 0 0 0 0 0 -42 Cs(Cs(CsCsR)Cs(CsRR)CsCs) 2.4 0 0 0 0 0 0 0 0 0 0 0 -43 Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) 3.2 0 0 0 0 0 0 0 0 0 0 0 -44 Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) 4 0 0 0 0 0 0 0 0 0 0 0 -45 Cs(Cs(CsCsR)Cs(CsCsR)CsCs) 3.2 0 0 0 0 0 0 0 0 0 0 0 -46 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) 4 0 0 0 0 0 0 0 0 0 0 0 -47 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) 4.8 0 0 0 0 0 0 0 0 0 0 0 -48 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) 4.8 0 0 0 0 0 0 0 0 0 0 0 -49 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) 5.6 0 0 0 0 0 0 0 0 0 0 0 -50 Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) 6.4 0 0 0 0 0 0 0 0 0 0 0 -51 Cs(Cs(CsCsCs)CsCsCs) 2.4 0 0 0 0 0 0 0 0 0 0 0 -52 Cs(Cs(CsCsCs)Cs(CsRR)CsCs) 3.2 0 0 0 0 0 0 0 0 0 0 0 -53 Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs) 4 0 0 0 0 0 0 0 0 0 0 0 -54 Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR)) 4.8 0 0 0 0 0 0 0 0 0 0 0 -55 Cs(Cs(CsCsCs)Cs(CsCsR)CsCs) 4 0 0 0 0 0 0 0 0 0 0 0 -56 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) 4.8 0 0 0 0 0 0 0 0 0 0 0 -57 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) 5.6 0 0 0 0 0 0 0 0 0 0 0 -58 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) 5.6 0 0 0 0 0 0 0 0 0 0 0 -59 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) 6.4 0 0 0 0 0 0 0 0 0 0 0 -60 Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) 7.2 0 0 0 0 0 0 0 0 0 0 0 -61 Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs) 4.8 0 0 0 0 0 0 0 0 0 0 0 -62 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) 5.6 0 0 0 0 0 0 0 0 0 0 0 -63 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) 6.4 0 0 0 0 0 0 0 0 0 0 0 -64 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) 6.4 0 0 0 0 0 0 0 0 0 0 0 -65 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) 7.2 0 0 0 0 0 0 0 0 0 0 0 -66 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) 8 0 0 0 0 0 0 0 0 0 0 0 -67 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) 7.2 0 0 0 0 0 0 0 0 0 0 0 -68 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) 8 0 0 0 0 0 0 0 0 0 0 0 -69 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) 8.8 0 0 0 0 0 0 0 0 0 0 0 -70 Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) 9.6 0 0 0 0 0 0 0 0 0 0 0 -71 Os(RR) 0 0 0 0 0 0 0 0 0 0 0 0 -72 Os(CsR) 0 0 0 0 0 0 0 0 0 0 0 0 -73 Os(Cs(CsRR)R) 0 0 0 0 0 0 0 0 0 0 0 0 -74 Os(Cs(CsCsR)R) 0 0 0 0 0 0 0 0 0 0 0 0 -75 Os(Cs(CsCsCs)R) 0 0 0 0 0 0 0 0 0 0 0 0 -76 Os(CsCs) 0 0 0 0 0 0 0 0 0 0 0 0 -77 Os(Cs(CsRR)Cs) 0 0 0 0 0 0 0 0 0 0 0 0 -78 Os(Cs(CsRR)Cs(CsRR)) 0 0 0 0 0 0 0 0 0 0 0 0 -79 Os(Cs(CsCsR)Cs) 0.5 0 0 0 0 0 0 0 0 0 0 0 -80 Os(Cs(CsCsR)Cs(CsRR)) 0.5 0 0 0 0 0 0 0 0 0 0 0 -81 Os(Cs(CsCsR)Cs(CsCsR)) 1 0 0 0 0 0 0 0 0 0 0 0 -82 Os(Cs(CsCsCs)Cs) 1 0 0 0 0 0 0 0 0 0 0 0 -83 Os(Cs(CsCsCs)Cs(CsRR)) 1 0 0 0 0 0 0 0 0 0 0 0 -84 Os(Cs(CsCsCs)Cs(CsCsR)) 1.5 0 0 0 0 0 0 0 0 0 0 0 -85 Os(Cs(CsCsCs)Cs(CsCsCs)) 2 0 0 0 0 0 0 0 0 0 0 0 -86 Cd(CsCs) 0 0 0 0 0 0 0 0 0 0 0 0 -87 Cd(Cs(CsRR)Cs) 0 0 0 0 0 0 0 0 0 0 0 0 -88 Cd(Cs(CsRR)Cs(CsRR)) 0 0 0 0 0 0 0 0 0 0 0 0 -89 Cd(Cs(CsCsR)Cs) 1 0 0 0 0 0 0 0 0 0 0 0 -90 Cd(Cs(CsCsR)Cs(CsRR)) 1 0 0 0 0 0 0 0 0 0 0 0 -91 Cd(Cs(CsCsR)Cs(CsCsR)) 2 0 0 0 0 0 0 0 0 0 0 0 -92 Cd(Cs(CsCsCs)Cs) 1 0 0 0 0 0 0 0 0 0 0 0 -93 Cd(Cs(CsCsCs)Cs(CsRR)) 1 0 0 0 0 0 0 0 0 0 0 0 -94 Cd(Cs(CsCsCs)Cs(CsCsR)) 2 0 0 0 0 0 0 0 0 0 0 0 -95 Cd(Cs(CsCsCs)Cs(CsCsCs)) 2 0 0 0 0 0 0 0 0 0 0 0 diff --git a/output/RMG_database/thermo_groups/Gauche_Tree.txt b/output/RMG_database/thermo_groups/Gauche_Tree.txt index 0ef52e99ee..f223b65a09 100644 --- a/output/RMG_database/thermo_groups/Gauche_Tree.txt +++ b/output/RMG_database/thermo_groups/Gauche_Tree.txt @@ -1,102 +1,161 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Gauche Interaction Corrections tree -// -//////////////////////////////////////////////////////////////////////////////// +//note that the level should correspond to the number of Cs within 2 bonds (through Cs) of the central atom +//P = primary Cs, S=secondary Cs, T=tertiary Cs, Q=quarternary Cs where n-ary Cs refers to a Cs bonded to n other Cs atoms +//notation in comments x(y1...yn) refers to central atom of type x, with ligands of type yi +//here, R refers to R!Cs +L0: CsOsCd + L1: Cs(RRRR) //"zeroary" (e.g. methane) + L2: Cs(CsRRR) //P(P) + L3: Cs(Cs(CsRR)RRR) //P(S) + L3: Cs(Cs(CsCsR)RRR) //P(T) + L3: Cs(Cs(CsCsCs)RRR) //P(Q) + L2: Cs(CsCsRR) //S(PP) + L3: Cs(Cs(CsRR)CsRR) //S(SP) + L3: Cs(Cs(CsRR)Cs(CsRR)RR) //S(SS) + L3: Cs(Cs(CsCsR)CsRR) //S(TP) + L3: Cs(Cs(CsCsR)Cs(CsRR)RR) //S(TS) + L3: Cs(Cs(CsCsR)Cs(CsCsR)RR) //S(TT) + L3: Cs(Cs(CsCsCs)CsRR) //S(QP) + L3: Cs(Cs(CsCsCs)Cs(CsRR)RR) //S(QS) + L3: Cs(Cs(CsCsCs)Cs(CsCsR)RR) //S(QT) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)RR) //S(QQ) + L2: Cs(CsCsCsR) //T(PPP) + L3: Cs(Cs(CsRR)CsCsR) //T(SPP) + L3: Cs(Cs(CsRR)Cs(CsRR)CsR) //T(SSP) + L3: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) //T(SSS) + L3: Cs(Cs(CsCsR)CsCsR) //T(TPP) + L3: Cs(Cs(CsCsR)Cs(CsRR)CsR) //T(TSP) + L3: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) //T(TSS) + L3: Cs(Cs(CsCsR)Cs(CsCsR)CsR) //T(TTP) + L3: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) //T(TTS) + L3: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) //T(TTT) + L3: Cs(Cs(CsCsCs)CsCsR) //T(QPP) + L3: Cs(Cs(CsCsCs)Cs(CsRR)CsR) //T(QSP) + L3: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) //T(QSS) + L3: Cs(Cs(CsCsCs)Cs(CsCsR)CsR) //T(QTP) + L3: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) //T(QTS) + L3: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) //T(QTT) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)CsR) //T(QQP) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) //T(QQS) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) //T(QQT) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) //T(QQQ) + L2: Cs(CsCsCsCs) //Q(PPPP) + L3: Cs(Cs(CsRR)CsCsCs) //Q(SPPP) + L3: Cs(Cs(CsRR)Cs(CsRR)CsCs) //Q(SSPP) + L3: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) //Q(SSSP) + L3: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) //Q(SSSS) + L3: Cs(Cs(CsCsR)CsCsCs) //Q(TPPP) + L3: Cs(Cs(CsCsR)Cs(CsRR)CsCs) //Q(TSPP) + L3: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) //Q(TSSP) + L3: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) //Q(TSSS) + L3: Cs(Cs(CsCsR)Cs(CsCsR)CsCs) //Q(TTPP) + L3: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) //Q(TTSP) + L3: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) //Q(TTSS) + L3: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) //Q(TTTP) + L3: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) //Q(TTTS) + L3: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) //Q(TTTT) + L3: Cs(Cs(CsCsCs)CsCsCs) //Q(QPPP) + L3: Cs(Cs(CsCsCs)Cs(CsRR)CsCs) //Q(QSPP) + L3: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs) //Q(QSSP) + L3: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR)) //Q(QSSS) + L3: Cs(Cs(CsCsCs)Cs(CsCsR)CsCs) //Q(QTPP) + L3: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) //Q(QTSP) + L3: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) //Q(QTSS) + L3: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) //Q(QTTP) + L3: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) //Q(QTTS) + L3: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) //Q(QTTT) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs) //Q(QQPP) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) //Q(QQSP) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) //Q(QQSS) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) //Q(QQTP) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) //Q(QQTS) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) //Q(QQTT) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) //Q(QQQP) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) //Q(QQQS) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) //Q(QQQT) + L3: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) //Q(QQQQ) + L1: Os(RR) //zeroary oxygen (e.g. water) + L2: Os(CsR) //P(P) + L3: Os(Cs(CsRR)R) //P(S) + L3: Os(Cs(CsCsR)R) //P(T) + L3: Os(Cs(CsCsCs)R) //P(Q) + L2: Os(CsCs) //S(PP) + L3: Os(Cs(CsRR)Cs) //S(SP) + L3: Os(Cs(CsRR)Cs(CsRR)) //S(SS) + L3: Os(Cs(CsCsR)Cs) //S(TP) + L3: Os(Cs(CsCsR)Cs(CsRR)) //S(TS) + L3: Os(Cs(CsCsR)Cs(CsCsR)) //S(TT) + L3: Os(Cs(CsCsCs)Cs) //S(QP) + L3: Os(Cs(CsCsCs)Cs(CsRR)) //S(QS) + L3: Os(Cs(CsCsCs)Cs(CsCsR)) //S(QT) + L3: Os(Cs(CsCsCs)Cs(CsCsCs)) //S(QQ) + L1: Cd(CsCs) //S(PP) + L2: Cd(Cs(CsRR)Cs) //S(SP) + L2: Cd(Cs(CsRR)Cs(CsRR)) //S(SS) + L2: Cd(Cs(CsCsR)Cs) //S(TP) + L2: Cd(Cs(CsCsR)Cs(CsRR)) //S(TS) + L2: Cd(Cs(CsCsR)Cs(CsCsR)) //S(TT) + L2: Cd(Cs(CsCsCs)Cs) //S(QP) + L2: Cd(Cs(CsCsCs)Cs(CsRR)) //S(QS) + L2: Cd(Cs(CsCsCs)Cs(CsCsR)) //S(QT) + L2: Cd(Cs(CsCsCs)Cs(CsCsCs)) //S(QQ) + L1: 3memberedring + L2: Cs3 + L3: Cs3(CsCsRR) + L4: Cs3(Cs(CsRR)Cs(CsRR)RR) + L4: Cs3(Cs(CsCsR)Cs(CsRR)RR) + L4: Cs3(Cs(CsCsR)Cs(CsCsR)RR) + L4: Cs3(Cs(CsCsCs)Cs(CsRR)RR) + L4: Cs3(Cs(CsCsCs)Cs(CsCsR)RR) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)RR) + L3: Cs3(CsCsCsR) + L4: Cs3(Cs(CsRR)Cs(CsRR)CsR) + L4: Cs3(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) + L4: Cs3(Cs(CsCsR)Cs(CsRR)CsR) + L4: Cs3(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) + L4: Cs3(Cs(CsCsR)Cs(CsCsR)CsR) + L4: Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) + L4: Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) + L4: Cs3(Cs(CsCsCs)Cs(CsRR)CsR) + L4: Cs3(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) + L4: Cs3(Cs(CsCsCs)Cs(CsCsR)CsR) + L4: Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) + L4: Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)CsR) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) + L3: Cs3(CsCsCsCs) + L4: Cs3(Cs(CsRR)Cs(CsRR)CsCs) + L4: Cs3(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) + L4: Cs3(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) + L4: Cs3(Cs(CsCsR)Cs(CsRR)CsCs) + L4: Cs3(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) + L4: Cs3(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) + L4: Cs3(Cs(CsCsR)Cs(CsCsR)CsCs) + L4: Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) + L4: Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) + L4: Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) + L4: Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) + L4: Cs3(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) + L4: Cs3(Cs(CsCsCs)Cs(CsCsR)CsCs) + L4: Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) + L4: Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) + L4: Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) + L4: Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) + L4: Cs3(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)CsCs) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) + L4: Cs3(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) + + + + + -L1: CsOsCd - L2: Cs(RRRR) - L3: Cs(CsRRR) - L4: Cs(Cs(CsRR)RRR) - L4: Cs(Cs(CsCsR)RRR) - L4: Cs(Cs(CsCsCs)RRR) - L3: Cs(CsCsRR) - L4: Cs(Cs(CsRR)CsRR) - L4: Cs(Cs(CsRR)Cs(CsRR)RR) - L4: Cs(Cs(CsCsR)CsRR) - L4: Cs(Cs(CsCsR)Cs(CsRR)RR) - L4: Cs(Cs(CsCsR)Cs(CsCsR)RR) - L4: Cs(Cs(CsCsCs)CsRR) - L4: Cs(Cs(CsCsCs)Cs(CsRR)RR) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)RR) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)RR) - L3: Cs(CsCsCsR) - L4: Cs(Cs(CsRR)CsCsR) - L4: Cs(Cs(CsRR)Cs(CsRR)CsR) - L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) - L4: Cs(Cs(CsCsR)CsCsR) - L4: Cs(Cs(CsCsR)Cs(CsRR)CsR) - L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) - L4: Cs(Cs(CsCsR)Cs(CsCsR)CsR) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) - L4: Cs(Cs(CsCsCs)CsCsR) - L4: Cs(Cs(CsCsCs)Cs(CsRR)CsR) - L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)CsR) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)CsR) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) - L3: Cs(CsCsCsCs) - L4: Cs(Cs(CsRR)CsCsCs) - L4: Cs(Cs(CsRR)Cs(CsRR)CsCs) - L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) - L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)CsCsCs) - L4: Cs(Cs(CsCsR)Cs(CsRR)CsCs) - L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)Cs(CsCsR)CsCs) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)CsCsCs) - L4: Cs(Cs(CsCsCs)Cs(CsRR)CsCs) - L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)CsCs) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) - L2: Os(RR) - L3: Os(CsR) - L4: Os(Cs(CsRR)R) - L4: Os(Cs(CsCsR)R) - L4: Os(Cs(CsCsCs)R) - L3: Os(CsCs) - L4: Os(Cs(CsRR)Cs) - L4: Os(Cs(CsRR)Cs(CsRR)) - L4: Os(Cs(CsCsR)Cs) - L4: Os(Cs(CsCsR)Cs(CsRR)) - L4: Os(Cs(CsCsR)Cs(CsCsR)) - L4: Os(Cs(CsCsCs)Cs) - L4: Os(Cs(CsCsCs)Cs(CsRR)) - L4: Os(Cs(CsCsCs)Cs(CsCsR)) - L4: Os(Cs(CsCsCs)Cs(CsCsCs)) - L2: Cd(CsCs) - L3: Cd(Cs(CsRR)Cs) - L3: Cd(Cs(CsRR)Cs(CsRR)) - L3: Cd(Cs(CsCsR)Cs) - L3: Cd(Cs(CsCsR)Cs(CsRR)) - L3: Cd(Cs(CsCsR)Cs(CsCsR)) - L3: Cd(Cs(CsCsCs)Cs) - L3: Cd(Cs(CsCsCs)Cs(CsRR)) - L3: Cd(Cs(CsCsCs)Cs(CsCsR)) - L3: Cd(Cs(CsCsCs)Cs(CsCsCs)) diff --git a/output/RMG_database/thermo_groups/Group_Dictionary.txt b/output/RMG_database/thermo_groups/Group_Dictionary.txt index 6ceb545b9b..eef9e95bab 100644 --- a/output/RMG_database/thermo_groups/Group_Dictionary.txt +++ b/output/RMG_database/thermo_groups/Group_Dictionary.txt @@ -1,9146 +1,15784 @@ -//////////////////////////////////////////////////////////////////////////////// +///////////////////////////////////////////////////////////////////// +// Carbon Adjacency List +// +// Joanna Yu, May 11, 2004 // -// Functional Group Additivity Values dictionary -// -//////////////////////////////////////////////////////////////////////////////// - -C -1 * C 0 - -Cbf -1 * Cbf 0 - -Cbf-CbCbCbf -1 * Cbf 0 {2,B} {3,B} {4,B} -2 Cb 0 {1,B} -3 Cb 0 {1,B} -4 Cbf 0 {1,B} - -Cbf-CbCbfCbf -1 * Cbf 0 {2,B} {3,B} {4,B} -2 Cb 0 {1,B} -3 Cbf 0 {1,B} -4 Cbf 0 {1,B} - -Cbf-CbfCbfCbf -1 * Cbf 0 {2,B} {3,B} {4,B} -2 Cbf 0 {1,B} -3 Cbf 0 {1,B} -4 Cbf 0 {1,B} - -Cb -1 * Cb 0 - -Cb-H -1 * Cb 0 {2,S} -2 H 0 {1,S} - -Cb-Os -1 * Cb 0 {2,S} -2 Os 0 {1,S} - -Cb-C -1 * Cb 0 {2,S} -2 C 0 {1,S} - -Cb-Cs -1 * Cb 0 {2,S} -2 Cs 0 {1,S} - -Cb-Cds -1 * Cb 0 {2,S} -2 {Cd,CO} 0 {1,S} - -Cb-(Cds-Od) -1 * Cb 0 {2,S} -2 CO 0 {1,S} - -Cb-(Cds-Cd) -1 * Cb 0 {2,S} -2 Cd 0 {1,S} - -Cb-(Cds-Cds) -1 * Cb 0 {2,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} - -Cb-(Cds-Cdd) -1 * Cb 0 {2,S} -2 Cd 0 {1,S} {3,D} -3 Cdd 0 {2,D} - -Cb-(Cds-Cdd-Od) -1 * Cb 0 {2,S} -2 Cd 0 {1,S} {3,D} -3 Cdd 0 {2,D} {4,D} -4 Od 0 {3,D} - -Cb-(Cds-Cdd-Cd) -1 * Cb 0 {2,S} -2 Cd 0 {1,S} {3,D} -3 Cdd 0 {2,D} {4,D} -4 C 0 {3,D} - -Cb-Ct -1 * Cb 0 {2,S} -2 Ct 0 {1,S} - -Cb-Cb -1 * Cb 0 {2,S} -2 Cb 0 {1,S} - -Ct -1 * Ct 0 - -Ct-H -1 * Ct 0 {2,S} -2 H 0 {1,S} - -Ct-Os -1 * Ct 0 {2,S} -2 Os 0 {1,S} - -Ct-C -1 * Ct 0 {2,S} -2 C 0 {1,S} - -Ct-Cs -1 * Ct 0 {2,S} -2 Cs 0 {1,S} - -Ct-Cds -1 * Ct 0 {2,S} -2 {Cd,CO} 0 {1,S} - -Ct-(Cds-Od) -1 * Ct 0 {2,S} -2 CO 0 {1,S} - -Ct-(Cds-Cd) -1 * Ct 0 {2,S} -2 Cd 0 {1,S} - -Ct-(Cds-Cds) -1 * Ct 0 {2,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} - -Ct-(Cds-Cdd) -1 * Ct 0 {2,S} -2 Cd 0 {1,S} {3,D} -3 Cdd 0 {2,D} - -Ct-(Cds-Cdd-Od) -1 * Ct 0 {2,S} -2 Cd 0 {1,S} {3,D} -3 Cdd 0 {2,D} {4,D} -4 Od 0 {3,D} - -Ct-(Cds-Cdd-Cd) -1 * Ct 0 {2,S} -2 Cd 0 {1,S} {3,D} -3 Cdd 0 {2,D} {4,D} -4 C 0 {3,D} - -Ct-Ct -1 * Ct 0 {2,S} -2 Ct 0 {1,S} - -Ct-Cb -1 * Ct 0 {2,S} -2 Cb 0 {1,S} - -Cdd -1 * Cdd 0 - -Cdd-OdOd -1 * Cdd 0 {2,D} {3,D} -2 Od 0 {1,D} -3 Od 0 {1,D} - -Cdd-CdOd -1 * Cdd 0 {2,D} {3,D} -2 C 0 {1,D} -3 Od 0 {1,D} - -Cdd-CdsOd -1 * Cdd 0 {2,D} {3,D} -2 Cd 0 {1,D} -3 Od 0 {1,D} - -Cdd-CddOd -1 * Cdd 0 {2,D} {3,D} -2 Cdd 0 {1,D} -3 Od 0 {1,D} - -Cdd-(Cdd-Od)Od -1 * Cdd 0 {2,D} {3,D} -2 Cdd 0 {1,D} {4,D} -3 Od 0 {1,D} -4 Od 0 {2,D} - -Cdd-(Cdd-Cd)Od -1 * Cdd 0 {2,D} {3,D} -2 Cdd 0 {1,D} {4,D} -3 Od 0 {1,D} -4 C 0 {2,D} - -Cdd-CdCd -1 * Cdd 0 {2,D} {3,D} -2 C 0 {1,D} -3 C 0 {1,D} - -Cdd-CddCdd -1 * Cdd 0 {2,D} {3,D} -2 Cdd 0 {1,D} -3 Cdd 0 {1,D} - -Cdd-(Cdd-Od)(Cdd-Od) -1 * Cdd 0 {2,D} {3,D} -2 Cdd 0 {1,D} {4,D} -3 Cdd 0 {1,D} {5,D} -4 Od 0 {2,D} -5 Od 0 {3,D} - -Cdd-(Cdd-Od)(Cdd-Cd) -1 * Cdd 0 {2,D} {3,D} -2 Cdd 0 {1,D} {4,D} -3 Cdd 0 {1,D} {5,D} -4 Od 0 {2,D} -5 C 0 {3,D} - -Cdd-(Cdd-Cd)(Cdd-Cd) -1 * Cdd 0 {2,D} {3,D} -2 Cdd 0 {1,D} {4,D} -3 Cdd 0 {1,D} {5,D} -4 C 0 {2,D} -5 C 0 {3,D} - -Cdd-CddCds -1 * Cdd 0 {2,D} {3,D} -2 Cdd 0 {1,D} -3 Cd 0 {1,D} - -Cdd-(Cdd-Od)Cds -1 * Cdd 0 {2,D} {3,D} -2 Cdd 0 {1,D} {4,D} -3 Cd 0 {1,D} -4 Od 0 {2,D} - -Cdd-(Cdd-Cd)Cds -1 * Cdd 0 {2,D} {3,D} -2 Cdd 0 {1,D} {4,D} -3 Cd 0 {1,D} -4 C 0 {2,D} - -Cdd-CdsCds -1 * Cdd 0 {2,D} {3,D} -2 Cd 0 {1,D} -3 Cd 0 {1,D} - -Cds -1 * {Cd,CO} 0 - -Cds-OdHH -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} - -Cds-OdOsH -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Os 0 {1,S} -4 H 0 {1,S} - -Cds-OdOsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Os 0 {1,S} -4 Os 0 {1,S} - -Cds-OdCH -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 C 0 {1,S} -4 H 0 {1,S} - -Cds-OdCsH -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cs 0 {1,S} -4 H 0 {1,S} - -Cds-OdCdsH -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 H 0 {1,S} - -Cds-Od(Cds-Od)H -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 CO 0 {1,S} -4 H 0 {1,S} - -Cds-Od(Cds-Cd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} -4 H 0 {1,S} - -Cds-Od(Cds-Cds)H -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 H 0 {1,S} -5 Cd 0 {3,D} - -Cds-Od(Cds-Cdd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 H 0 {1,S} -5 Cdd 0 {3,D} - -Cds-Od(Cds-Cdd-Od)H -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 H 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 Od 0 {5,D} - -Cds-Od(Cds-Cdd-Cd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 H 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 C 0 {5,D} - -Cds-OdCtH -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Ct 0 {1,S} -4 H 0 {1,S} - -Cds-OdCbH -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 H 0 {1,S} - -Cds-OdCOs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 C 0 {1,S} -4 Os 0 {1,S} - -Cds-OdCsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} - -Cds-OdCdsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} - -Cds-Od(Cds-Od)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 CO 0 {1,S} -4 Os 0 {1,S} - -Cds-Od(Cds-Cd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} -4 Os 0 {1,S} - -Cds-Od(Cds-Cds)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Os 0 {1,S} -5 Cd 0 {3,D} - -Cds-Od(Cds-Cdd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Os 0 {1,S} -5 Cdd 0 {3,D} - -Cds-Od(Cds-Cdd-Od)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Os 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 Od 0 {5,D} - -Cds-Od(Cds-Cdd-Cd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Os 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 C 0 {5,D} - -Cds-OdCtOs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} - -Cds-OdCbOs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} - -Cds-OdCC -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 C 0 {1,S} -4 C 0 {1,S} - -Cds-OdCsCs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -Cds-OdCdsCs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} - -Cds-Od(Cds-Od)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 CO 0 {1,S} -4 Cs 0 {1,S} - -Cds-Od(Cds-Cd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} -4 Cs 0 {1,S} - -Cds-Od(Cds-Cds)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cs 0 {1,S} -5 Cd 0 {3,D} - -Cds-Od(Cds-Cdd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cs 0 {1,S} -5 Cdd 0 {3,D} - -Cds-Od(Cds-Cdd-Od)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cs 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 Od 0 {5,D} - -Cds-Od(Cds-Cdd-Cd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cs 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 C 0 {5,D} - -Cds-OdCdsCds -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} - -Cds-Od(Cds-Od)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 CO 0 {1,S} -4 CO 0 {1,S} - -Cds-Od(Cds-Cd)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} -4 CO 0 {1,S} - -Cds-Od(Cds-Cds)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 CO 0 {1,S} -5 Cd 0 {3,D} - -Cds-Od(Cds-Cdd)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 CO 0 {1,S} -5 Cdd 0 {3,D} - -Cds-Od(Cds-Cdd-Od)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 CO 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 Od 0 {5,D} - -Cds-Od(Cds-Cdd-Cd)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 CO 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 C 0 {5,D} - -Cds-Od(Cds-Cd)(Cds-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} -4 Cd 0 {1,S} - -Cds-Od(Cds-Cds)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {3,D} -6 Cd 0 {4,D} - -Cds-Od(Cds-Cdd)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cdd 0 {3,D} -6 Cd 0 {4,D} - -Cds-Od(Cds-Cdd-Od)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cdd 0 {3,D} {7,D} -6 Cd 0 {4,D} -7 Od 0 {5,D} - -Cds-Od(Cds-Cdd-Cd)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cdd 0 {3,D} {7,D} -6 Cd 0 {4,D} -7 C 0 {5,D} - -Cds-Od(Cds-Cdd)(Cds-Cdd) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cdd 0 {3,D} -6 Cdd 0 {4,D} - -Cds-Od(Cds-Cdd-Od)(Cds-Cdd-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cdd 0 {3,D} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Od 0 {5,D} -8 Od 0 {6,D} - -Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cdd 0 {3,D} {7,D} -6 Cdd 0 {4,D} {8,D} -7 C 0 {5,D} -8 Od 0 {6,D} - -Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cdd 0 {3,D} {7,D} -6 Cdd 0 {4,D} {8,D} -7 C 0 {5,D} -8 C 0 {6,D} - -Cds-OdCtCs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} - -Cds-OdCtCds -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} - -Cds-OdCt(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Ct 0 {1,S} -4 CO 0 {1,S} - -Cds-OdCt(Cds-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Ct 0 {1,S} -4 Cd 0 {1,S} - -Cds-OdCt(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cd 0 {4,D} - -Cds-OdCt(Cds-Cdd) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cdd 0 {4,D} - -Cds-OdCt(Cds-Cdd-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cdd 0 {4,D} {6,D} -6 Od 0 {5,D} - -Cds-OdCt(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cdd 0 {4,D} {6,D} -6 C 0 {5,D} - -Cds-OdCtCt -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} - -Cds-OdCbCs -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} - -Cds-OdCbCds -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 {Cd,CO} 0 {1,S} - -Cds-OdCb(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 CO 0 {1,S} - -Cds-OdCb(Cds-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 Cd 0 {1,S} - -Cds-OdCb(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cd 0 {4,D} - -Cds-OdCb(Cds-Cdd) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cdd 0 {4,D} - -Cds-OdCb(Cds-Cdd-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cdd 0 {4,D} {6,D} -6 Od 0 {5,D} - -Cds-OdCb(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cdd 0 {4,D} {6,D} -6 C 0 {5,D} - -Cds-OdCbCt -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} - -Cds-OdCbCb -1 * C 0 {2,D} {3,S} {4,S} -2 Od 0 {1,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} - -Cds-CdHH -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} - -Cds-CdsHH -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} - -Cds-CddHH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 H 0 {1,S} -4 H 0 {1,S} - -Cds-(Cdd-Od)HH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)HH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} - -Cds-CdOsH -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 Os 0 {1,S} -4 H 0 {1,S} - -Cds-CdsOsH -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Os 0 {1,S} -4 H 0 {1,S} - -Cds-CddOsH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Os 0 {1,S} -4 H 0 {1,S} - -Cds-(Cdd-Od)OsH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Os 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)OsH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Os 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} - -Cds-CdOsOs -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 Os 0 {1,S} -4 Os 0 {1,S} - -Cds-CdsOsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Os 0 {1,S} -4 Os 0 {1,S} - -Cds-CddOsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Os 0 {1,S} -4 Os 0 {1,S} - -Cds-(Cdd-Od)OsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)OsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 C 0 {2,D} - -Cds-CdCH -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 C 0 {1,S} -4 H 0 {1,S} - -Cds-CdsCsH -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} -4 H 0 {1,S} - -Cds-CdsCdsH -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 H 0 {1,S} - -Cds-Cds(Cds-Od)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 CO 0 {1,S} -4 H 0 {1,S} - -Cds-Cds(Cds-Cd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} -4 H 0 {1,S} - -Cds-Cds(Cds-Cds)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 H 0 {1,S} -5 Cd 0 {3,D} - -Cds-Cds(Cds-Cdd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 H 0 {1,S} -5 Cdd 0 {3,D} - -Cds-Cds(Cds-Cdd-Od)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 H 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 Od 0 {5,D} - -Cds-Cds(Cds-Cdd-Cd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 H 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 C 0 {5,D} - -Cds-CdsCtH -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Ct 0 {1,S} -4 H 0 {1,S} - -Cds-CdsCbH -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cb 0 {1,S} -4 H 0 {1,S} - -Cds-CddCsH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Cs 0 {1,S} -4 H 0 {1,S} - -Cds-(Cdd-Od)CsH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CsH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} - -Cds-CddCdsH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 H 0 {1,S} - -Cds-(Cdd-Od)(Cds-Od)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cds)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 Od 0 {2,D} -6 Cd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd-Od)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Od)(Cds-Cdd-Cd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Od)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} - -Cds-(Cdd-Cd)(Cds-Cd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} - -Cds-(Cdd-Cd)(Cds-Cds)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 C 0 {2,D} -6 Cd 0 {3,D} - -Cds-(Cdd-Cd)(Cds-Cdd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Od)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Cd)H -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cds-CddCtH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Ct 0 {1,S} -4 H 0 {1,S} - -Cds-(Cdd-Od)CtH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CtH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} - -Cds-CddCbH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Cb 0 {1,S} -4 H 0 {1,S} - -Cds-(Cdd-Od)CbH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cb 0 {1,S} -4 H 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CbH -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cb 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} - -Cds-CdCO -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 C 0 {1,S} -4 O 0 {1,S} - -Cds-CdsCsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} - -Cds-CdsCdsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} - -Cds-Cds(Cds-Od)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 CO 0 {1,S} -4 Os 0 {1,S} - -Cds-Cds(Cds-Cd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} -4 Os 0 {1,S} - -Cds-Cds(Cds-Cds)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Os 0 {1,S} -5 Cd 0 {3,D} - -Cds-Cds(Cds-Cdd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Os 0 {1,S} -5 Cdd 0 {3,D} - -Cds-Cds(Cds-Cdd-Od)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Os 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 Od 0 {5,D} - -Cds-Cds(Cds-Cdd-Cd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Os 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 C 0 {5,D} - -Cds-CdsCtOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} - -Cds-CdsCbOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} - -Cds-CddCsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} - -Cds-(Cdd-Od)CsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 C 0 {2,D} - -Cds-CddCdsOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} - -Cds-(Cdd-Od)(Cds-Od)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 Os 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 Os 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cds)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 Od 0 {2,D} -6 Cd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd-Od)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Od)(Cds-Cdd-Cd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 Os 0 {1,S} -5 C 0 {2,D} - -Cds-(Cdd-Cd)(Cds-Cds)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 C 0 {2,D} -6 Cd 0 {3,D} - -Cds-(Cdd-Cd)(Cds-Cdd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Od)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cds-CddCtOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} - -Cds-(Cdd-Od)CtOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CtOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 C 0 {2,D} - -Cds-CddCbOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} - -Cds-(Cdd-Od)CbOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CbOs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 C 0 {2,D} - -Cds-CdCC -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} -3 C 0 {1,S} -4 C 0 {1,S} - -Cds-CdsCsCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -Cds-CdsCdsCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} - -Cds-Cds(Cds-Od)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 CO 0 {1,S} -4 Cs 0 {1,S} - -Cds-Cds(Cds-Cd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} -4 Cs 0 {1,S} - -Cds-Cds(Cds-Cds)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cs 0 {1,S} -5 Cd 0 {3,D} - -Cds-Cds(Cds-Cdd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cs 0 {1,S} -5 Cdd 0 {3,D} - -Cds-Cds(Cds-Cdd-Od)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cs 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 Od 0 {5,D} - -Cds-Cds(Cds-Cdd-Cd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cs 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 C 0 {5,D} - -Cds-CdsCdsCds -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} - -Cds-Cds(Cds-Od)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 CO 0 {1,S} -4 CO 0 {1,S} - -Cds-Cds(Cds-Od)(Cds-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 CO 0 {1,S} -4 Cd 0 {1,S} - -Cds-Cds(Cds-Od)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 CO 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cd 0 {4,D} - -Cds-Cds(Cds-Od)(Cds-Cdd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 CO 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cdd 0 {4,D} - -Cds-Cds(Cds-Od)(Cds-Cdd-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 CO 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cdd 0 {4,D} {6,D} -6 Od 0 {5,D} - -Cds-Cds(Cds-Od)(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 CO 0 {1,S} -4 Cd 0 {1,S} {5,D} -5 Cdd 0 {4,D} {6,D} -6 C 0 {5,D} - -Cds-Cds(Cds-Cd)(Cds-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} -4 Cd 0 {1,S} - -Cds-Cds(Cds-Cds)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {3,D} -6 Cd 0 {4,D} - -Cds-Cds(Cds-Cds)(Cds-Cdd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {3,D} -6 Cdd 0 {4,D} - -Cds-Cds(Cds-Cds)(Cds-Cdd-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {3,D} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} - -Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {3,D} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} - -Cds-Cds(Cds-Cdd)(Cds-Cdd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cdd 0 {3,D} -6 Cdd 0 {4,D} - -Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cdd 0 {3,D} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Od 0 {5,D} -8 Od 0 {6,D} - -Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cdd 0 {3,D} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Od 0 {5,D} -8 C 0 {6,D} - -Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cd 0 {1,S} {6,D} -5 Cdd 0 {3,D} {7,D} -6 Cdd 0 {4,D} {8,D} -7 C 0 {5,D} -8 C 0 {6,D} - -Cds-CdsCtCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} - -Cds-CdsCtCds -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} - -Cds-CdsCt(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Ct 0 {1,S} -4 CO 0 {1,S} - -Cds-CdsCt(Cds-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Ct 0 {1,S} -4 Cd 0 {1,S} - -Cds-Cds(Cds-Cds)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Ct 0 {1,S} -5 Cd 0 {3,D} - -Cds-Cds(Cds-Cdd)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Ct 0 {1,S} -5 Cdd 0 {3,D} - -Cds-Cds(Cds-Cdd-Od)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Ct 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 Od 0 {5,D} - -Cds-Cds(Cds-Cdd-Cd)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Ct 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 C 0 {5,D} - -Cds-CdsCtCt -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} - -Cds-CdsCbCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} - -Cds-CdsCbCds -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cb 0 {1,S} -4 {Cd,CO} 0 {1,S} - -Cds-CdsCb(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cb 0 {1,S} -4 CO 0 {1,S} - -Cds-Cds(Cds-Cd)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} -4 Cb 0 {1,S} - -Cds-Cds(Cds-Cds)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cb 0 {1,S} -5 Cd 0 {3,D} - -Cds-Cds(Cds-Cdd)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cb 0 {1,S} -5 Cdd 0 {3,D} - -Cds-Cds(Cds-Cdd-Od)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cb 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 Od 0 {5,D} - -Cds-Cds(Cds-Cdd-Cd)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cd 0 {1,S} {5,D} -4 Cb 0 {1,S} -5 Cdd 0 {3,D} {6,D} -6 C 0 {5,D} - -Cds-CdsCbCt -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} - -Cds-CdsCbCb -1 * C 0 {2,D} {3,S} {4,S} -2 Cd 0 {1,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} - -Cds-CddCsCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -Cds-(Cdd-Od)CsCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CsCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 C 0 {2,D} - -Cds-CddCdsCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} - -Cds-(Cdd-Od)(Cds-Od)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 Cs 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cds)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Od 0 {2,D} -6 Cd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd-Od)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 C 0 {2,D} - -Cds-(Cdd-Cd)(Cds-Cds)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 C 0 {2,D} -6 Cd 0 {3,D} - -Cds-(Cdd-Cd)(Cds-Cdd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cds-CddCdsCds -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} - -Cds-(Cdd-Od)(Cds-Od)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cd)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 CO 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 CO 0 {1,S} -5 Od 0 {2,D} -6 Cd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 CO 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 CO 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 CO 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cds-(Cdd-Od)(Cds-Cd)(Cds-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Od 0 {2,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} - -Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Od 0 {2,D} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} - -Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Od 0 {6,D} - -Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} - -Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cdd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Od 0 {2,D} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} - -Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cds-(Cdd-Cd)(Cds-Od)(Cds-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 C 0 {2,D} - -Cds-(Cdd-Cd)(Cds-Od)(Cds-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 Cd 0 {1,S} -5 C 0 {2,D} - -Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 C 0 {2,D} -6 Cd 0 {4,D} - -Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 C 0 {2,D} -6 Cdd 0 {4,D} - -Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 C 0 {2,D} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 C 0 {2,D} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 C 0 {2,D} - -Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 C 0 {2,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} - -Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 C 0 {2,D} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 C 0 {2,D} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Od 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 C 0 {2,D} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 C 0 {2,D} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Od) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 C 0 {2,D} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 C 0 {2,D} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 C 0 {2,D} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cds-CddCtCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} - -Cds-(Cdd-Od)CtCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CtCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 C 0 {2,D} - -Cds-CddCtCds -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} - -Cds-(Cdd-Od)(Cds-Od)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 Ct 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cd)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cds)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Od 0 {2,D} -6 Cd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd-Od)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cd)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 C 0 {2,D} - -Cds-(Cdd-Cd)(Cds-Cds)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 C 0 {2,D} -6 Cd 0 {3,D} - -Cds-(Cdd-Cd)(Cds-Cdd)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cds-CddCtCt -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} - -Cds-(Cdd-Od)CtCt -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CtCt -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 C 0 {2,D} - -Cds-CddCbCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} - -Cds-(Cdd-Od)CbCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CbCs -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 C 0 {2,D} - -Cds-CddCbCds -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Cb 0 {1,S} -4 {Cd,CO} 0 {1,S} - -Cds-(Cdd-Od)(Cds-Od)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 CO 0 {1,S} -4 Cb 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cd)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Od)(Cds-Cds)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Od 0 {2,D} -6 Cd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} - -Cds-(Cdd-Od)(Cds-Cdd-Od)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Od 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cd)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 C 0 {2,D} - -Cds-(Cdd-Cd)(Cds-Cds)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 C 0 {2,D} -6 Cd 0 {3,D} - -Cds-(Cdd-Cd)(Cds-Cdd)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 C 0 {2,D} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cds-CddCbCt -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} - -Cds-(Cdd-Od)CbCt -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CbCt -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 C 0 {2,D} - -Cds-CddCbCb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} - -Cds-(Cdd-Od)CbCb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Od 0 {2,D} - -Cds-(Cdd-Cd)CbCb -1 * C 0 {2,D} {3,S} {4,S} -2 Cdd 0 {1,D} {5,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 C 0 {2,D} - -Cs -1 * Cs 0 - -Cs-HHHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CHHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CsHHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CdsHHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)HHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)HHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)HHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)HHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)HHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)HHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtHHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CbHHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-OsHHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-OsOsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-OsOsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-CCHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CsCsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CdsCsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)CsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)CsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)CsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CdsCdsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CtCsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CtCdsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)CtHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)CtHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)CtHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CtHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CtHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CtHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtCtHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CbCsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CbCdsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)CbHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)CbHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)CbHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCtHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CbCbHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CCCH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 H 0 {1,S} - -Cs-CsCsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-CdsCsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)CsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)CsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)CsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtCsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-CbCsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-CdsCdsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CtCdsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)CtCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)CtCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)CtCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CtCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CtCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CtCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCdsCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)CbCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)CbCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)CbCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtCtCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-CbCtCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-CbCbCsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 H 0 {1,S} - -Cs-CdsCdsCdsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 H 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Od 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 C 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 Od 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 Od 0 {8,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 H 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-CtCdsCdsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Ct 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CbCdsCdsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cb 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CtCtCdsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 H 0 {1,S} - -Cs-CtCt(Cds-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 CO 0 {1,S} -5 H 0 {1,S} - -Cs-CtCt(Cds-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} -5 H 0 {1,S} - -Cs-CtCt(Cds-Cds)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cd 0 {4,D} - -Cs-CtCt(Cds-Cdd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} - -Cs-CtCt(Cds-Cdd-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} - -Cs-CtCt(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} - -Cs-CbCtCdsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 H 0 {1,S} - -Cs-CbCt(Cds-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 CO 0 {1,S} -5 H 0 {1,S} - -Cs-CbCt(Cds-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} -5 H 0 {1,S} - -Cs-CbCt(Cds-Cds)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cd 0 {4,D} - -Cs-CbCt(Cds-Cdd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} - -Cs-CbCt(Cds-Cdd-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} - -Cs-CbCt(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} - -Cs-CbCbCdsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 H 0 {1,S} - -Cs-CbCb(Cds-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 CO 0 {1,S} -5 H 0 {1,S} - -Cs-CbCb(Cds-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} -5 H 0 {1,S} - -Cs-CbCb(Cds-Cds)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cd 0 {4,D} - -Cs-CbCb(Cds-Cdd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} - -Cs-CbCb(Cds-Cdd-Od)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} - -Cs-CbCb(Cds-Cdd-Cd)H -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 H 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} - -Cs-CtCtCtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 H 0 {1,S} - -Cs-CbCtCtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 H 0 {1,S} - -Cs-CbCbCtH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 H 0 {1,S} - -Cs-CbCbCbH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 H 0 {1,S} - -Cs-CCCC -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 0 {1,S} - -Cs-CsCsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-CdsCsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)CsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cd)CsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cds)CsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtCsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-CbCsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-CdsCdsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CtCdsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)CtCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cd)CtCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cds)CtCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CtCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CtCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CtCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCdsCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)CbCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cd)CbCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cds)CbCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtCtCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-CbCtCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-CbCbCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-CdsCdsCdsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cs 0 {1,S} -6 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cs 0 {1,S} -6 Cdd 0 {4,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cs 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cs 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cs 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Od 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 C 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 Od 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 Od 0 {8,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-CtCdsCdsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CbCdsCdsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CtCtCdsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)CtCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cd)CtCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cds)CtCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CtCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CtCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CtCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCtCdsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)CbCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cd)CbCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cds)CbCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCbCdsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Od)CbCbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cd)CbCbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} - -Cs-(Cds-Cds)CbCbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbCbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbCbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbCbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtCtCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} - -Cs-CbCtCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} - -Cs-CbCbCtCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Cs 0 {1,S} - -Cs-CbCbCbCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cs 0 {1,S} - -Cs-CdsCdsCdsCds -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 {Cd,CO} 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Od) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 CO 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cd 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 Cd 0 {5,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 Cdd 0 {5,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Od) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 Cdd 0 {5,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cd 0 {1,S} {6,D} -6 Cdd 0 {5,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cd)(Cds-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cd 0 {4,D} -7 Cd 0 {5,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cds) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} -7 Cd 0 {5,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cd 0 {5,D} -8 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cd 0 {5,D} -8 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cdd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} -7 Cdd 0 {5,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cdd 0 {5,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cdd 0 {5,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cd 0 {1,S} {7,D} -6 Cdd 0 {4,D} {8,D} -7 Cdd 0 {5,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)(Cds-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cd 0 {5,D} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cdd 0 {5,D} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cdd 0 {5,D} {9,D} -9 Od 0 {8,D} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cd 0 {4,D} -8 Cdd 0 {5,D} {9,D} -9 C 0 {8,D} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} -8 Cdd 0 {5,D} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} {9,D} -8 Cdd 0 {5,D} {10,D} -9 Od 0 {7,D} -10 Od 0 {8,D} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} {9,D} -8 Cdd 0 {5,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cd 0 {3,D} -7 Cdd 0 {4,D} {9,D} -8 Cdd 0 {5,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} -8 Cdd 0 {5,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 Od 0 {8,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cd 0 {1,S} {8,D} -6 Cdd 0 {3,D} {9,D} -7 Cdd 0 {4,D} {10,D} -8 Cdd 0 {5,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cd 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} -9 Cd 0 {5,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} -9 Cdd 0 {5,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} -9 Cdd 0 {5,D} {10,D} -10 Od 0 {9,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} -9 Cdd 0 {5,D} {10,D} -10 C 0 {9,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} -9 Cdd 0 {5,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {10,D} -9 Cdd 0 {5,D} {11,D} -10 Od 0 {8,D} -11 Od 0 {9,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {10,D} -9 Cdd 0 {5,D} {11,D} -10 Od 0 {8,D} -11 C 0 {9,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {10,D} -9 Cdd 0 {5,D} {11,D} -10 C 0 {8,D} -11 C 0 {9,D} - -Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} -9 Cdd 0 {5,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Cdd 0 {5,D} {12,D} -10 Od 0 {7,D} -11 Od 0 {8,D} -12 Od 0 {9,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Cdd 0 {5,D} {12,D} -10 Od 0 {7,D} -11 Od 0 {8,D} -12 C 0 {9,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Cdd 0 {5,D} {12,D} -10 Od 0 {7,D} -11 C 0 {8,D} -12 C 0 {9,D} - -Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Cdd 0 {5,D} {12,D} -10 C 0 {7,D} -11 C 0 {8,D} -12 C 0 {9,D} - -Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} -9 Cdd 0 {5,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Od 0 {6,D} -11 Od 0 {7,D} -12 Od 0 {8,D} -13 Od 0 {9,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Od 0 {6,D} -11 Od 0 {7,D} -12 Od 0 {8,D} -13 C 0 {9,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Od 0 {6,D} -11 Od 0 {7,D} -12 C 0 {8,D} -13 C 0 {9,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 Od 0 {6,D} -11 C 0 {7,D} -12 C 0 {8,D} -13 C 0 {9,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cd 0 {1,S} {9,D} -6 Cdd 0 {2,D} {10,D} -7 Cdd 0 {3,D} {11,D} -8 Cdd 0 {4,D} {12,D} -9 Cdd 0 {5,D} {13,D} -10 C 0 {6,D} -11 C 0 {7,D} -12 C 0 {8,D} -13 C 0 {9,D} - -Cs-CtCdsCdsCds -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 {Cd,CO} 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cdd 0 {4,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Ct 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Od 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 C 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 Od 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 Od 0 {8,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-CbCdsCdsCds -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 {Cd,CO} 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Cb 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} -5 Cb 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cdd 0 {4,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Cb 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cb 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Cb 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Od 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 C 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 Od 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 Od 0 {8,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-CtCtCdsCds -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 {Cd,CO} 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CbCtCdsCds -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 {Cd,CO} 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CbCbCdsCds -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 {Cd,CO} 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CtCtCtCds -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 {Cd,CO} 0 {1,S} - -Cs-(Cds-Od)CtCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Cd)CtCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Cds)CtCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CtCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CtCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CtCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCtCtCds -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 {Cd,CO} 0 {1,S} - -Cs-(Cds-Od)CbCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Cd)CbCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Cds)CbCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCbCtCds -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 {Cd,CO} 0 {1,S} - -Cs-(Cds-Od)CbCbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Cd)CbCbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} - -Cs-(Cds-Cds)CbCbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbCbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbCbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbCbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCbCbCds -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 {Cd,CO} 0 {1,S} - -Cs-(Cds-Od)CbCbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} - -Cs-(Cds-Cd)CbCbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} - -Cs-(Cds-Cds)CbCbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbCbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbCbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbCbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtCtCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} - -Cs-CbCtCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} - -Cs-CbCbCtCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Ct 0 {1,S} - -Cs-CbCbCbCt -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Ct 0 {1,S} - -Cs-CbCbCbCb -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Cb 0 {1,S} - -Cs-CCCOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 Os 0 {1,S} - -Cs-CsCsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-CdsCsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)CsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cd)CsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)CsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-OsCtCsCs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Cs 0 {1,S} - -Cs-CbCsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-CdsCdsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CtCdsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)CtCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cd)CtCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)CtCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CtCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CtCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CtCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCdsCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)CbCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cd)CbCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)CbCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtCtCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-CbCtCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-CbCbCsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cs 0 {1,S} -5 Os 0 {1,S} - -Cs-CdsCdsCdsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Od)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 CO 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Os 0 {1,S} -6 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Os 0 {1,S} -6 Cdd 0 {4,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Os 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cd 0 {1,S} {6,D} -5 Os 0 {1,S} -6 Cdd 0 {4,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cd 0 {3,D} -7 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} -7 Cd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cd 0 {4,D} -8 C 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} -7 Cdd 0 {4,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cd 0 {1,S} {7,D} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {8,D} -7 Cdd 0 {4,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cd 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 Od 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} -8 Cdd 0 {4,D} {9,D} -9 C 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 Od 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 Od 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cdd 0 {3,D} {9,D} -8 Cdd 0 {4,D} {10,D} -9 C 0 {7,D} -10 C 0 {8,D} - -Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} -8 Cdd 0 {4,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 Od 0 {8,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 Od 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 Od 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cd 0 {1,S} {8,D} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {9,D} -7 Cdd 0 {3,D} {10,D} -8 Cdd 0 {4,D} {11,D} -9 C 0 {6,D} -10 C 0 {7,D} -11 C 0 {8,D} - -Cs-CtCdsCdsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CbCdsCdsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CtCtCdsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)CtCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cd)CtCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)CtCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CtCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CtCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CtCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCtCdsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)CbCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cd)CbCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)CbCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCbCdsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 {Cd,CO} 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)CbCbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cd)CbCbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)CbCbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbCbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbCbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbCbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtCtCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} - -Cs-CbCtCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} - -Cs-CbCbCtOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Ct 0 {1,S} -5 Os 0 {1,S} - -Cs-CbCbCbOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Cb 0 {1,S} -5 Os 0 {1,S} - -Cs-CCOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-CsCsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-CdsCsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)CsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cd)CsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)CsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CdsCdsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CtCsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-CtCdsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)CtOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cd)CtOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)CtOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CtOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CtOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CtOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtCtOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-CbCsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-CbCdsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)CbOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cd)CbOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)CbOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCtOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-CbCbOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-COsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-CsOsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-CdsOsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Od)OsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cd)OsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-(Cds-Cds)OsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)OsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)OsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)OsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtOsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-CbOsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-OsOsOsOs -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Os 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 Os 0 {1,S} - -Cs-COsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-CsOsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-CdsOsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)OsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)OsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)OsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)OsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)OsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)OsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtOsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-CbOsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Os 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-CCOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-CsCsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-CdsCsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)CsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)CsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)CsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CdsCdsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Od)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 CO 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Cd)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)(Cds-Cds)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} - -Cs-(Cds-Od)(Cds-Cdd-Od)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Od)(Cds-Cdd-Cd)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} {6,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {3,D} {7,D} -7 C 0 {6,D} - -Cs-(Cds-Cd)(Cds-Cd)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)(Cds-Cds)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd)(Cds-Cds)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cds)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cd 0 {3,D} -8 C 0 {6,D} - -Cs-(Cds-Cdd)(Cds-Cdd)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} -7 Cdd 0 {3,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 Od 0 {7,D} - -Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 Od 0 {6,D} -9 C 0 {7,D} - -Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cd 0 {1,S} {7,D} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {8,D} -7 Cdd 0 {3,D} {9,D} -8 C 0 {6,D} -9 C 0 {7,D} - -Cs-CtCsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-CtCdsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)CtOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)CtOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)CtOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CtOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CtOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CtOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtCtOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-CbCsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cs 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-CbCdsOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 {Cd,CO} 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)CbOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)CbOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)CbOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)CbOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)CbOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)CbOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CbCtOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Ct 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-CbCbOsH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} -4 Os 0 {1,S} -5 H 0 {1,S} - -Cs-COsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CsOsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CdsOsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 {Cd,CO} 0 {1,S} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Od)OsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 CO 0 {1,S} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cd)OsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-(Cds-Cds)OsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cd 0 {2,D} - -Cs-(Cds-Cdd)OsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} - -Cs-(Cds-Cdd-Od)OsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 Od 0 {6,D} - -Cs-(Cds-Cdd-Cd)OsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cd 0 {1,S} {6,D} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} -6 Cdd 0 {2,D} {7,D} -7 C 0 {6,D} - -Cs-CtOsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Ct 0 {1,S} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -Cs-CbOsHH -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cb 0 {1,S} -3 Os 0 {1,S} -4 H 0 {1,S} -5 H 0 {1,S} - -O -1 * O 0 - -Od -1 * Od 0 - -Od-Cd -1 * Od 0 {2,D} -2 {Cd,CO} 0 {1,D} - -Od-Od -1 * Od 0 {2,D} -2 Od 0 {1,D} - -Os -1 * Os 0 - -Os-HH -1 * Os 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} - -Os-OsH -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 H 0 {1,S} - -Os-OsOs -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 Os 0 {1,S} - -Os-CH -1 * Os 0 {2,S} {3,S} -2 C 0 {1,S} -3 H 0 {1,S} - -Os-CtH -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 H 0 {1,S} - -Os-CdsH -1 * Os 0 {2,S} {3,S} -2 {Cd,CO} 0 {1,S} -3 H 0 {1,S} - -Os-(Cds-Od)H -1 * Os 0 {2,S} {3,S} -2 CO 0 {1,S} -3 H 0 {1,S} - -Os-(Cds-Cd)H -1 * Os 0 {2,S} {3,S} -2 Cd 0 {1,S} -3 H 0 {1,S} - -Os-CsH -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 H 0 {1,S} - -Os-CbH -1 * Os 0 {2,S} {3,S} -2 Cb 0 {1,S} -3 H 0 {1,S} - -Os-OsC -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 C 0 {1,S} - -Os-OsCt -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 Ct 0 {1,S} - -Os-OsCds -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 {Cd,CO} 0 {1,S} - -Os-Os(Cds-Od) -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 CO 0 {1,S} - -Os-Os(Cds-Cd) -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 Cd 0 {1,S} - -Os-OsCs -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 Cs 0 {1,S} - -Os-OsCb -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} -3 Cb 0 {1,S} - -Os-CC -1 * Os 0 {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} - -Os-CtCt -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 Ct 0 {1,S} - -Os-CtCds -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 {Cd,CO} 0 {1,S} - -Os-Ct(Cds-Od) -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 CO 0 {1,S} - -Os-Ct(Cds-Cd) -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 Cd 0 {1,S} - -Os-CtCs -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} - -Os-CtCb -1 * Os 0 {2,S} {3,S} -2 Ct 0 {1,S} -3 Cb 0 {1,S} - -Os-CdsCds -1 * Os 0 {2,S} {3,S} -2 {Cd,CO} 0 {1,S} -3 {Cd,CO} 0 {1,S} - -Os-(Cds-Od)(Cds-Od) -1 * Os 0 {2,S} {3,S} -2 CO 0 {1,S} -3 CO 0 {1,S} - -Os-(Cds-Od)(Cds-Cd) -1 * Os 0 {2,S} {3,S} -2 CO 0 {1,S} -3 Cd 0 {1,S} - -Os-(Cds-Cd)(Cds-Cd) -1 * Os 0 {2,S} {3,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} - -Os-CdsCs -1 * Os 0 {2,S} {3,S} -2 {Cd,CO} 0 {1,S} -3 Cs 0 {1,S} - -Os-Cs(Cds-Od) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 CO 0 {1,S} - -Os-Cs(Cds-Cd) -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cd 0 {1,S} - -Os-CdsCb -1 * Os 0 {2,S} {3,S} -2 {Cd,CO} 0 {1,S} -3 Cb 0 {1,S} - -Os-Cb(Cds-Od) -1 * Os 0 {2,S} {3,S} -2 Cb 0 {1,S} -3 CO 0 {1,S} - -Os-Cb(Cds-Cd) -1 * Os 0 {2,S} {3,S} -2 Cb 0 {1,S} -3 Cd 0 {1,S} - -Os-CsCs -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} - -Os-CsCb -1 * Os 0 {2,S} {3,S} -2 Cs 0 {1,S} -3 Cb 0 {1,S} - -Os-CbCb -1 * Os 0 {2,S} {3,S} -2 Cb 0 {1,S} -3 Cb 0 {1,S} - -Si -1 * Si 0 - -S -1 * S 0 - -R -1 * R 0 - +// This version uses the Functional Group definitions +// +///////////////////////////////////////////////////////////////////// + + + R + 1 * R 0 + +// Carbon adjList + + C // L1 Node + 1 * C 0 + + Cbf // L2 Node + 1 * Cbf 0 + + Cbf-CbCbCbf + 1 * Cbf 0 {2,B} {3,B} {4,B} + 2 Cb 0 {1,B} + 3 Cb 0 {1,B} + 4 Cbf 0 {1,B} + + Cbf-CbCbfCbf + 1 * Cbf 0 {2,B} {3,B} {4,B} + 2 Cb 0 {1,B} + 3 Cbf 0 {1,B} + 4 Cbf 0 {1,B} + + Cbf-CbfCbfCbf + 1 * Cbf 0 {2,B} {3,B} {4,B} + 2 Cbf 0 {1,B} + 3 Cbf 0 {1,B} + 4 Cbf 0 {1,B} + + Cb + 1 * Cb 0 + + Cb-H + 1 * Cb 0 {2,S} + 2 H 0 {1,S} + + Cb-Os + 1 * Cb 0 {2,S} + 2 Os 0 {1,S} + + Cb-C + 1 * Cb 0 {2,S} + 2 C 0 {1,S} + + Cb-Cs + 1 * Cb 0 {2,S} + 2 Cs 0 {1,S} + + Cb-Cds + 1 * Cb 0 {2,S} + 2 {Cd,CO} 0 {1,S} + + Cb-(Cds-Od) + 1 * Cb 0 {2,S} + 2 CO 0 {1,S} + + Cb-(Cds-Cd) + 1 * Cb 0 {2,S} + 2 Cd 0 {1,S} + + Cb-(Cds-Cds) + 1 * Cb 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Cd 0 {2,D} + + Cb-(Cds-Cdd) + 1 * Cb 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Cdd 0 {2,D} + + Cb-(Cds-Cdd-Od) + 1 * Cb 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Cdd 0 {2,D} {4,D} + 4 Od 0 {3,D} + + Cb-(Cds-Cdd-Cd) + 1 * Cb 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Cdd 0 {2,D} {4,D} + 4 C 0 {3,D} + + Cb-Ct + 1 * Cb 0 {2,S} + 2 Ct 0 {1,S} + + Cb-Cb + 1 * Cb 0 {2,S} + 2 Cb 0 {1,S} + + Ct + 1 * Ct 0 + + Ct-H + 1 * Ct 0 {2,S} + 2 H 0 {1,S} + + Ct-Os + 1 * Ct 0 {2,S} + 2 Os 0 {1,S} + + Ct-C + 1 * Ct 0 {2,S} + 2 C 0 {1,S} + + Ct-Cs + 1 * Ct 0 {2,S} + 2 Cs 0 {1,S} + + Ct-Cds + 1 * Ct 0 {2,S} + 2 {Cd,CO} 0 {1,S} + + Ct-(Cds-Od) + 1 * Ct 0 {2,S} + 2 CO 0 {1,S} + + Ct-(Cds-Cd) + 1 * Ct 0 {2,S} + 2 Cd 0 {1,S} + + Ct-(Cds-Cds) + 1 * Ct 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Cd 0 {2,D} + + Ct-(Cds-Cdd) + 1 * Ct 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Cdd 0 {2,D} + + Ct-(Cds-Cdd-Od) + 1 * Ct 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Cdd 0 {2,D} {4,D} + 4 Od 0 {3,D} + + Ct-(Cds-Cdd-Cd) + 1 * Ct 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Cdd 0 {2,D} {4,D} + 4 C 0 {3,D} + + Ct-Ct + 1 * Ct 0 {2,S} + 2 Ct 0 {1,S} + + Ct-Cb + 1 * Ct 0 {2,S} + 2 Cb 0 {1,S} + + Cdd + 1 * Cdd 0 + + Cdd-OdOd + 1 * Cdd 0 {2,D} {3,D} + 2 Od 0 {1,D} + 3 Od 0 {1,D} + + Cdd-CdOd + 1 * Cdd 0 {2,D} {3,D} + 2 C 0 {1,D} + 3 Od 0 {1,D} + + Cdd-CdsOd + 1 * Cdd 0 {2,D} {3,D} + 2 Cd 0 {1,D} + 3 Od 0 {1,D} + + Cdd-CddOd + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} + 3 Od 0 {1,D} + + Cdd-(Cdd-Cd)Od + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Od 0 {1,D} + 4 C 0 {2,D} + + Cdd-(Cdd-Od)Od + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Od 0 {1,D} + 4 Od 0 {2,D} + + Cdd-CdCd + 1 * Cdd 0 {2,D} {3,D} + 2 C 0 {1,D} + 3 C 0 {1,D} + + Cdd-CddCdd + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} + 3 Cdd 0 {1,D} + + Cdd-(Cdd-Od)(Cdd-Od) + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Cdd 0 {1,D} {5,D} + 4 Od 0 {2,D} + 5 Od 0 {3,D} + + Cdd-(Cdd-Od)(Cdd-Cd) + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Cdd 0 {1,D} {5,D} + 4 Od 0 {2,D} + 5 C 0 {3,D} + + Cdd-(Cdd-Cd)(Cdd-Cd) + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Cdd 0 {1,D} {5,D} + 4 C 0 {2,D} + 5 C 0 {3,D} + + Cdd-CddCds + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} + 3 Cd 0 {1,D} + + Cdd-(Cdd-Od)Cds + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Cd 0 {1,D} + 4 Od 0 {2,D} + + Cdd-(Cdd-Cd)Cds + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Cd 0 {1,D} + 4 C 0 {2,D} + + Cdd-CdsCds + 1 * Cdd 0 {2,D} {3,D} + 2 Cd 0 {1,D} + 3 Cd 0 {1,D} + + Cds + 1 * {Cd,CO} 0 + + Cds-OdHH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + + Cds-OdOsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Os 0 {1,S} + 4 H 0 {1,S} + + Cds-OdOsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + + Cds-OdCH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 C 0 {1,S} + 4 H 0 {1,S} + + Cds-OdCsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + + Cds-OdCdsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 H 0 {1,S} + + Cds-Od(Cds-Od)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 CO 0 {1,S} + 4 H 0 {1,S} + + Cds-Od(Cds-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} + 4 H 0 {1,S} + + Cds-Od(Cds-Cds)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cd 0 {3,D} + + Cds-Od(Cds-Cdd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cdd 0 {3,D} + + Cds-Od(Cds-Cdd-Od)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Od 0 {5,D} + + Cds-Od(Cds-Cdd-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + Cds-OdCtH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + + Cds-OdCbH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + + Cds-OdCOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 C 0 {1,S} + 4 Os 0 {1,S} + + Cds-OdCsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + + Cds-OdCdsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 Os 0 {1,S} + + Cds-Od(Cds-Od)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 CO 0 {1,S} + 4 Os 0 {1,S} + + Cds-Od(Cds-Cd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} + 4 Os 0 {1,S} + + Cds-Od(Cds-Cds)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Os 0 {1,S} + 5 Cd 0 {3,D} + + Cds-Od(Cds-Cdd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Os 0 {1,S} + 5 Cdd 0 {3,D} + + Cds-Od(Cds-Cdd-Od)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Os 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Od 0 {5,D} + + Cds-Od(Cds-Cdd-Cd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Os 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + Cds-OdCtOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + + Cds-OdCbOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + + Cds-OdCC + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 C 0 {1,S} + 4 C 0 {1,S} + + Cds-OdCsCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + + Cds-OdCdsCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + + Cds-Od(Cds-Od)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 CO 0 {1,S} + 4 Cs 0 {1,S} + + Cds-Od(Cds-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + + Cds-Od(Cds-Cds)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cd 0 {3,D} + + Cds-Od(Cds-Cdd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cdd 0 {3,D} + + Cds-Od(Cds-Cdd-Od)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Od 0 {5,D} + + Cds-Od(Cds-Cdd-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + Cds-OdCdsCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + + Cds-Od(Cds-Od)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + + Cds-Od(Cds-Cd)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} + 4 CO 0 {1,S} + + Cds-Od(Cds-Cds)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 CO 0 {1,S} + 5 Cd 0 {3,D} + + Cds-Od(Cds-Cdd)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 CO 0 {1,S} + 5 Cdd 0 {3,D} + + Cds-Od(Cds-Cdd-Od)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 CO 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Od 0 {5,D} + + Cds-Od(Cds-Cdd-Cd)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 CO 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + Cds-Od(Cds-Cd)(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + + Cds-Od(Cds-Cds)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {3,D} + 6 Cd 0 {4,D} + + Cds-Od(Cds-Cdd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} + 6 Cd 0 {4,D} + + Cds-Od(Cds-Cdd-Od)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cd 0 {4,D} + 7 Od 0 {5,D} + + Cds-Od(Cds-Cdd-Cd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cd 0 {4,D} + 7 C 0 {5,D} + + Cds-Od(Cds-Cdd)(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} + 6 Cdd 0 {4,D} + + Cds-Od(Cds-Cdd-Od)(Cds-Cdd-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Od 0 {5,D} + 8 Od 0 {6,D} + + Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 C 0 {5,D} + 8 Od 0 {6,D} + + Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 C 0 {5,D} + 8 C 0 {6,D} + + Cds-OdCtCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + + Cds-OdCtCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Ct 0 {1,S} + 4 {Cd,CO} 0 {1,S} + + Cds-OdCt(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Ct 0 {1,S} + 4 CO 0 {1,S} + + Cds-OdCt(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} + + Cds-OdCt(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cd 0 {4,D} + + Cds-OdCt(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} + + Cds-OdCt(Cds-Cdd-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 Od 0 {5,D} + + Cds-OdCt(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 C 0 {5,D} + + Cds-OdCtCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + + Cds-OdCbCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + + Cds-OdCbCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 {Cd,CO} 0 {1,S} + + Cds-OdCb(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 CO 0 {1,S} + + Cds-OdCb(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} + + Cds-OdCb(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cd 0 {4,D} + + Cds-OdCb(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} + + Cds-OdCb(Cds-Cdd-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 Od 0 {5,D} + + Cds-OdCb(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 C 0 {5,D} + + Cds-OdCbCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + + Cds-OdCbCb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Od 0 {1,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + + Cds-CdHH + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + + Cds-CdsHH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + + Cds-CddHH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + + Cds-(Cdd-Od)HH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)HH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 C 0 {2,D} + + Cds-CdOsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 Os 0 {1,S} + 4 H 0 {1,S} + + Cds-CdsOsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Os 0 {1,S} + 4 H 0 {1,S} + + Cds-CddOsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Os 0 {1,S} + 4 H 0 {1,S} + + Cds-(Cdd-Od)OsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)OsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 C 0 {2,D} + + Cds-CdOsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + + Cds-CdsOsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + + Cds-CddOsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + + Cds-(Cdd-Od)OsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)OsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 C 0 {2,D} + + Cds-CdCH + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 C 0 {1,S} + 4 H 0 {1,S} + + Cds-CdsCsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + + Cds-CdsCdsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 H 0 {1,S} + + Cds-Cds(Cds-Od)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 CO 0 {1,S} + 4 H 0 {1,S} + + Cds-Cds(Cds-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} + 4 H 0 {1,S} + + Cds-Cds(Cds-Cds)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cd 0 {3,D} + + Cds-Cds(Cds-Cdd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cdd 0 {3,D} + + Cds-Cds(Cds-Cdd-Od)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Od 0 {5,D} + + Cds-Cds(Cds-Cdd-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + Cds-CdsCtH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + + Cds-CdsCbH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + + Cds-CddCsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + + Cds-(Cdd-Od)CsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 C 0 {2,D} + + Cds-CddCdsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 H 0 {1,S} + + Cds-(Cdd-Od)(Cds-Od)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 H 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 H 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cds)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 Od 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd-Od)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Od)(Cds-Cdd-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Od)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 H 0 {1,S} + 5 C 0 {2,D} + + Cds-(Cdd-Cd)(Cds-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 H 0 {1,S} + 5 C 0 {2,D} + + Cds-(Cdd-Cd)(Cds-Cds)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 C 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Od)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-CddCtH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + + Cds-(Cdd-Od)CtH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CtH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 C 0 {2,D} + + Cds-CddCbH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + + Cds-(Cdd-Od)CbH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CbH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 C 0 {2,D} + + Cds-CdCO + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 C 0 {1,S} + 4 O 0 {1,S} + + Cds-CdsCsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + + Cds-CdsCdsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 Os 0 {1,S} + + Cds-Cds(Cds-Od)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 CO 0 {1,S} + 4 Os 0 {1,S} + + Cds-Cds(Cds-Cd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} + 4 Os 0 {1,S} + + Cds-Cds(Cds-Cds)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Os 0 {1,S} + 5 Cd 0 {3,D} + + Cds-Cds(Cds-Cdd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Os 0 {1,S} + 5 Cdd 0 {3,D} + + Cds-Cds(Cds-Cdd-Od)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Os 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Od 0 {5,D} + + Cds-Cds(Cds-Cdd-Cd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Os 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + Cds-CdsCtOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + + Cds-CdsCbOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + + Cds-CddCsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + + Cds-(Cdd-Od)CsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 C 0 {2,D} + + Cds-CddCdsOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 Os 0 {1,S} + + Cds-(Cdd-Od)(Cds-Od)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 Os 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Os 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cds)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 Od 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd-Od)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Od)(Cds-Cdd-Cd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Os 0 {1,S} + 5 C 0 {2,D} + + Cds-(Cdd-Cd)(Cds-Cds)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 C 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Od)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-CddCtOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + + Cds-(Cdd-Od)CtOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CtOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 C 0 {2,D} + + Cds-CddCbOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + + Cds-(Cdd-Od)CbOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CbOs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 C 0 {2,D} + + Cds-CdCC + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 C 0 {1,S} + 4 C 0 {1,S} + + Cds-CdsCsCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + + Cds-CdsCdsCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + + Cds-Cds(Cds-Od)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 CO 0 {1,S} + 4 Cs 0 {1,S} + + Cds-Cds(Cds-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + + Cds-Cds(Cds-Cds)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cd 0 {3,D} + + Cds-Cds(Cds-Cdd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cdd 0 {3,D} + + Cds-Cds(Cds-Cdd-Od)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Od 0 {5,D} + + Cds-Cds(Cds-Cdd-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + Cds-CdsCdsCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + + Cds-Cds(Cds-Od)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + + Cds-Cds(Cds-Od)(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} + + Cds-Cds(Cds-Od)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cd 0 {4,D} + + Cds-Cds(Cds-Od)(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} + + Cds-Cds(Cds-Od)(Cds-Cdd-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 Od 0 {5,D} + + Cds-Cds(Cds-Od)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 C 0 {5,D} + + Cds-Cds(Cds-Cd)(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + + Cds-Cds(Cds-Cds)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {3,D} + 6 Cd 0 {4,D} + + Cds-Cds(Cds-Cds)(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {3,D} + 6 Cdd 0 {4,D} + + Cds-Cds(Cds-Cds)(Cds-Cdd-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {3,D} + 6 Cdd 0 {4,D} {7,D} + 7 Od 0 {6,D} + + Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {3,D} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + + Cds-Cds(Cds-Cdd)(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} + 6 Cdd 0 {4,D} + + Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Od 0 {5,D} + 8 Od 0 {6,D} + + Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Od 0 {5,D} + 8 C 0 {6,D} + + Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 C 0 {5,D} + 8 C 0 {6,D} + + Cds-CdsCtCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + + Cds-CdsCtCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Ct 0 {1,S} + 4 {Cd,CO} 0 {1,S} + + Cds-CdsCt(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Ct 0 {1,S} + 4 CO 0 {1,S} + + Cds-CdsCt(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} + + Cds-Cds(Cds-Cds)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ct 0 {1,S} + 5 Cd 0 {3,D} + + Cds-Cds(Cds-Cdd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ct 0 {1,S} + 5 Cdd 0 {3,D} + + Cds-Cds(Cds-Cdd-Od)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ct 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Od 0 {5,D} + + Cds-Cds(Cds-Cdd-Cd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ct 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + Cds-CdsCtCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + + Cds-CdsCbCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + + Cds-CdsCbCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cb 0 {1,S} + 4 {Cd,CO} 0 {1,S} + + Cds-CdsCb(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cb 0 {1,S} + 4 CO 0 {1,S} + + Cds-Cds(Cds-Cd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + + Cds-Cds(Cds-Cds)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cb 0 {1,S} + 5 Cd 0 {3,D} + + Cds-Cds(Cds-Cdd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cb 0 {1,S} + 5 Cdd 0 {3,D} + + Cds-Cds(Cds-Cdd-Od)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cb 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Od 0 {5,D} + + Cds-Cds(Cds-Cdd-Cd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cb 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + Cds-CdsCbCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + + Cds-CdsCbCb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + + Cds-CddCsCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + + Cds-(Cdd-Od)CsCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CsCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 C 0 {2,D} + + Cds-CddCdsCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + + Cds-(Cdd-Od)(Cds-Od)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 Cs 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cds)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Od 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd-Od)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 C 0 {2,D} + + Cds-(Cdd-Cd)(Cds-Cds)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 C 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-CddCdsCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + + Cds-(Cdd-Od)(Cds-Od)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cd)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 CO 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 CO 0 {1,S} + 5 Od 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 CO 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 CO 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 CO 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Od)(Cds-Cd)(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Od 0 {2,D} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + + Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + + Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Od 0 {6,D} + + Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + + Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + + Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cds-(Cdd-Cd)(Cds-Od)(Cds-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 C 0 {2,D} + + Cds-(Cdd-Cd)(Cds-Od)(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} + 5 C 0 {2,D} + + Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 C 0 {2,D} + 6 Cd 0 {4,D} + + Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 C 0 {2,D} + 6 Cdd 0 {4,D} + + Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 C 0 {2,D} + 6 Cdd 0 {4,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 C 0 {2,D} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 C 0 {2,D} + + Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + + Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Od 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Od) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cds-CddCtCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + + Cds-(Cdd-Od)CtCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CtCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 C 0 {2,D} + + Cds-CddCtCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Ct 0 {1,S} + 4 {Cd,CO} 0 {1,S} + + Cds-(Cdd-Od)(Cds-Od)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 Ct 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cds)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Od 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd-Od)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 C 0 {2,D} + + Cds-(Cdd-Cd)(Cds-Cds)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 C 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-CddCtCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + + Cds-(Cdd-Od)CtCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CtCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 C 0 {2,D} + + Cds-CddCbCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + + Cds-(Cdd-Od)CbCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CbCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 C 0 {2,D} + + Cds-CddCbCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cb 0 {1,S} + 4 {Cd,CO} 0 {1,S} + + Cds-(Cdd-Od)(Cds-Od)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 CO 0 {1,S} + 4 Cb 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Od)(Cds-Cds)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Od 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Od)(Cds-Cdd-Od)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Od 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 C 0 {2,D} + + Cds-(Cdd-Cd)(Cds-Cds)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 C 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-CddCbCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + + Cds-(Cdd-Od)CbCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CbCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 C 0 {2,D} + + Cds-CddCbCb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + + Cds-(Cdd-Od)CbCb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Od 0 {2,D} + + Cds-(Cdd-Cd)CbCb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 C 0 {2,D} + + Cs + 1 * Cs 0 + + Cs-HHHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 H 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CHHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CsHHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsHHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)HHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)HHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)HHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)HHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)HHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)HHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtHHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CbHHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-OsHHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Os 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-OsOsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Os 0 {1,S} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-OsOsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Os 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-OsSsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Os 0 {1,S} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-OsOsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Os 0 {1,S} + 3 Os 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CCHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CsCsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsCsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)CsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)CsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CdsCdsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CtCdsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)CtHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)CtHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CtHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CtHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCdsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)CbHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)CbHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CbHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCtHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCbHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CCCH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + 4 C 0 {1,S} + 5 H 0 {1,S} + + Cs-CsCsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsCsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)CsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)CsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsCdsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCdsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)CtCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)CtCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CtCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CtCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCdsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)CbCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)CbCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CbCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCtCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCbCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsCdsCdsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 Od 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Od 0 {7,D} + 10 Od 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Od 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 C 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 Od 0 {8,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 C 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-CtCdsCdsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CbCdsCdsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCtCdsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 H 0 {1,S} + + Cs-CtCt(Cds-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 CO 0 {1,S} + 5 H 0 {1,S} + + Cs-CtCt(Cds-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} + 5 H 0 {1,S} + + Cs-CtCt(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cd 0 {4,D} + + Cs-CtCt(Cds-Cdd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} + + Cs-CtCt(Cds-Cdd-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Od 0 {6,D} + + Cs-CtCt(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCtCdsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCt(Cds-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 CO 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCt(Cds-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCt(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cd 0 {4,D} + + Cs-CbCt(Cds-Cdd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} + + Cs-CbCt(Cds-Cdd-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Od 0 {6,D} + + Cs-CbCt(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCbCdsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCb(Cds-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 CO 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCb(Cds-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCb(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cd 0 {4,D} + + Cs-CbCb(Cds-Cdd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} + + Cs-CbCb(Cds-Cdd-Od)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Od 0 {6,D} + + Cs-CbCb(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtCtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCtCtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCbCtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCbCbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + + Cs-CCCC + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + 4 C 0 {1,S} + 5 C 0 {1,S} + + Cs-CsCsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CdsCsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)CsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cd)CsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cds)CsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CbCsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CdsCdsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCdsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)CtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cd)CtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cds)CtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCdsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)CbCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cd)CbCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cds)CbCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CbCtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CbCbCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CdsCdsCdsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cs 0 {1,S} + 6 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {4,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 Od 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Od 0 {7,D} + 10 Od 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Od 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 C 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 Od 0 {8,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 C 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-CtCdsCdsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CbCdsCdsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCtCdsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)CtCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cd)CtCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cds)CtCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CtCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCtCdsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)CbCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cd)CbCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cds)CbCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCbCdsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Od)CbCbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cd)CbCbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + + Cs-(Cds-Cds)CbCbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbCbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CbCtCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CbCbCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CbCbCbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CdsCdsCdsCds + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 {Cd,CO} 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Od) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 CO 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 Cd 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 Cd 0 {1,S} {6,D} + 6 Cd 0 {5,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 Cd 0 {1,S} {6,D} + 6 Cdd 0 {5,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Od) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 Cd 0 {1,S} {6,D} + 6 Cdd 0 {5,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 Cd 0 {1,S} {6,D} + 6 Cdd 0 {5,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cd)(Cds-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} + 5 Cd 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cd 0 {4,D} + 7 Cd 0 {5,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} + 7 Cd 0 {5,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Cd 0 {5,D} + 8 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Cd 0 {5,D} + 8 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} + 7 Cdd 0 {5,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Cdd 0 {5,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Cdd 0 {5,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Cdd 0 {5,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)(Cds-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Cd 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Cd 0 {5,D} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Cdd 0 {5,D} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Cdd 0 {5,D} {9,D} + 9 Od 0 {8,D} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Cdd 0 {5,D} {9,D} + 9 C 0 {8,D} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cdd 0 {4,D} + 8 Cdd 0 {5,D} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cdd 0 {4,D} {9,D} + 8 Cdd 0 {5,D} {10,D} + 9 Od 0 {7,D} + 10 Od 0 {8,D} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cdd 0 {4,D} {9,D} + 8 Cdd 0 {5,D} {10,D} + 9 Od 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cdd 0 {4,D} {9,D} + 8 Cdd 0 {5,D} {10,D} + 9 C 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + 8 Cdd 0 {5,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cdd 0 {3,D} {9,D} + 7 Cdd 0 {4,D} {10,D} + 8 Cdd 0 {5,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 Od 0 {8,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cdd 0 {3,D} {9,D} + 7 Cdd 0 {4,D} {10,D} + 8 Cdd 0 {5,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cdd 0 {3,D} {9,D} + 7 Cdd 0 {4,D} {10,D} + 8 Cdd 0 {5,D} {11,D} + 9 Od 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cdd 0 {3,D} {9,D} + 7 Cdd 0 {4,D} {10,D} + 8 Cdd 0 {5,D} {11,D} + 9 C 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Cd 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cd 0 {4,D} + 9 Cd 0 {5,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cd 0 {4,D} + 9 Cdd 0 {5,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cd 0 {4,D} + 9 Cdd 0 {5,D} {10,D} + 10 Od 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cd 0 {4,D} + 9 Cdd 0 {5,D} {10,D} + 10 C 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} + 9 Cdd 0 {5,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {10,D} + 9 Cdd 0 {5,D} {11,D} + 10 Od 0 {8,D} + 11 Od 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {10,D} + 9 Cdd 0 {5,D} {11,D} + 10 Od 0 {8,D} + 11 C 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {10,D} + 9 Cdd 0 {5,D} {11,D} + 10 C 0 {8,D} + 11 C 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + 9 Cdd 0 {5,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Cdd 0 {5,D} {12,D} + 10 Od 0 {7,D} + 11 Od 0 {8,D} + 12 Od 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Cdd 0 {5,D} {12,D} + 10 Od 0 {7,D} + 11 Od 0 {8,D} + 12 C 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Cdd 0 {5,D} {12,D} + 10 Od 0 {7,D} + 11 C 0 {8,D} + 12 C 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Cdd 0 {5,D} {12,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + 12 C 0 {9,D} + + Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + 9 Cdd 0 {5,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cdd 0 {2,D} {10,D} + 7 Cdd 0 {3,D} {11,D} + 8 Cdd 0 {4,D} {12,D} + 9 Cdd 0 {5,D} {13,D} + 10 Od 0 {6,D} + 11 Od 0 {7,D} + 12 Od 0 {8,D} + 13 Od 0 {9,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cdd 0 {2,D} {10,D} + 7 Cdd 0 {3,D} {11,D} + 8 Cdd 0 {4,D} {12,D} + 9 Cdd 0 {5,D} {13,D} + 10 Od 0 {6,D} + 11 Od 0 {7,D} + 12 Od 0 {8,D} + 13 C 0 {9,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cdd 0 {2,D} {10,D} + 7 Cdd 0 {3,D} {11,D} + 8 Cdd 0 {4,D} {12,D} + 9 Cdd 0 {5,D} {13,D} + 10 Od 0 {6,D} + 11 Od 0 {7,D} + 12 C 0 {8,D} + 13 C 0 {9,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cdd 0 {2,D} {10,D} + 7 Cdd 0 {3,D} {11,D} + 8 Cdd 0 {4,D} {12,D} + 9 Cdd 0 {5,D} {13,D} + 10 Od 0 {6,D} + 11 C 0 {7,D} + 12 C 0 {8,D} + 13 C 0 {9,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cdd 0 {2,D} {10,D} + 7 Cdd 0 {3,D} {11,D} + 8 Cdd 0 {4,D} {12,D} + 9 Cdd 0 {5,D} {13,D} + 10 C 0 {6,D} + 11 C 0 {7,D} + 12 C 0 {8,D} + 13 C 0 {9,D} + + Cs-CtCdsCdsCds + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 {Cd,CO} 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Ct 0 {1,S} + 6 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {4,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 Od 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Od 0 {7,D} + 10 Od 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Od 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 C 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 Od 0 {8,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 C 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-CbCdsCdsCds + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 {Cd,CO} 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 Cb 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} + 5 Cb 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cb 0 {1,S} + 6 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {4,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Cb 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Cb 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 Od 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Od 0 {7,D} + 10 Od 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Od 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 C 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 Od 0 {8,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 C 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-CtCtCdsCds + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 {Cd,CO} 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CbCtCdsCds + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 {Cd,CO} 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CbCbCdsCds + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 {Cd,CO} 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCtCtCds + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 {Cd,CO} 0 {1,S} + + Cs-(Cds-Od)CtCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Cd)CtCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Cds)CtCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CtCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCtCtCds + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 {Cd,CO} 0 {1,S} + + Cs-(Cds-Od)CbCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Cd)CbCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Cds)CbCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCbCtCds + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 {Cd,CO} 0 {1,S} + + Cs-(Cds-Od)CbCbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Cd)CbCbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + + Cs-(Cds-Cds)CbCbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbCbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCbCbCds + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 {Cd,CO} 0 {1,S} + + Cs-(Cds-Od)CbCbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + + Cs-(Cds-Cd)CbCbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + + Cs-(Cds-Cds)CbCbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbCbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + + Cs-CbCtCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + + Cs-CbCbCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + + Cs-CbCbCbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + + Cs-CbCbCbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + + Cs-CCCOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + 4 C 0 {1,S} + 5 Os 0 {1,S} + + Cs-CsCsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-CdsCsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)CsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cd)CsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)CsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-OsCtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Os 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CbCsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-CdsCdsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCdsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)CtCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cd)CtCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)CtCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CtCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCdsCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)CbCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cd)CbCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)CbCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-CbCtCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-CbCbCsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Os 0 {1,S} + + Cs-CdsCdsCdsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Od)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 CO 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Os 0 {1,S} + 6 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Os 0 {1,S} + 6 Cdd 0 {4,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Os 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Os 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Os 0 {1,S} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 Od 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Od 0 {7,D} + 10 Od 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Od 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 C 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 Od 0 {8,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 Od 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Od 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 C 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-CtCdsCdsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CbCdsCdsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCtCdsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)CtCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cd)CtCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)CtCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CtCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCtCdsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)CbCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cd)CbCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)CbCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCbCdsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 {Cd,CO} 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)CbCbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cd)CbCbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)CbCbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbCbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + + Cs-CbCtCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + + Cs-CbCbCtOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Os 0 {1,S} + + Cs-CbCbCbOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Os 0 {1,S} + + Cs-CCOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-CsCsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-CdsCsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)CsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cd)CsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)CsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CdsCdsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-CtCdsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)CtOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cd)CtOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)CtOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CtOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-CbCsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-CbCdsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)CbOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cd)CbOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)CbOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCtOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-CbCbOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-COsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-CsOsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-CdsOsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Od)OsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cd)OsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-(Cds-Cds)OsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)OsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)OsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)OsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtOsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-CbOsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-OsOsOsOs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Os 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Os 0 {1,S} + + Cs-COsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-CsOsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsOsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)OsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)OsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)OsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)OsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)OsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)OsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtOsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-CbOsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-COsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 Os 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CsOsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Os 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsOsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Os 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CtOsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Os 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CbOsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Os 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-COsOsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CsOsOsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Os 0 {1,S} + 4 Os 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CCOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-CsCsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsCsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)CsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)CsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CdsCdsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Od)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Cd)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)(Cds-Cds)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + + Cs-(Cds-Od)(Cds-Cdd-Od)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Od)(Cds-Cdd-Cd)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} {6,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cs-(Cds-Cd)(Cds-Cd)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cds)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 Od 0 {7,D} + + Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Od 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-CtCdsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)CtOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)CtOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CtOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CtOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cs 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCdsOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 {Cd,CO} 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)CbOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)CbOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CbOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)CbOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCtOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCbOsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Os 0 {1,S} + 5 H 0 {1,S} + + Cs-COsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CsOsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsOsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 {Cd,CO} 0 {1,S} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Od)OsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 CO 0 {1,S} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cd)OsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)OsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)OsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Od)OsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Od 0 {6,D} + + Cs-(Cds-Cdd-Cd)OsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtOsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CbOsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Os 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cb-Ss + 1 * Cb 0 {2,S} + 2 Ss 0 {1,S} + + Cb-C=S + 1 * Cb 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Sd 0 {2,D} + + Cb-(Cds-Cdd-Sd) + 1 * Cb 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Cdd 0 {2,D} {4,D} + 4 Sd 0 {3,D} + + Ct-Ss + 1 * Ct 0 {2,S} + 2 Ss 0 {1,S} + + Ct-C=S + 1 * Ct 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Sd 0 {2,D} + + Ct-(Cds-Cdd-Sd) + 1 * Ct 0 {2,S} + 2 Cd 0 {1,S} {3,D} + 3 Cdd 0 {2,D} {4,D} + 4 Sd 0 {3,D} + + Cdd-SdSd + 1 * Cdd 0 {2,D} {3,D} + 2 Sd 0 {1,D} + 3 Sd 0 {1,D} + + Cdd-CdSd + 1 * Cdd 0 {2,D} {3,D} + 2 C 0 {1,D} + 3 Sd 0 {1,D} + + Cdd-CdsSd + 1 * Cdd 0 {2,D} {3,D} + 2 Cd 0 {1,D} + 3 Sd 0 {1,D} + + Cdd-CddSd + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} + 3 Sd 0 {1,D} + + Cdd-(Cdd-Cd)Sd + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Sd 0 {1,D} + 4 C 0 {2,D} + + Cdd-(Cdd-Sd)Sd + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Sd 0 {1,D} + 4 Sd 0 {2,D} + + Cdd-(Cdd-Sd)(Cdd-Sd) + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Cdd 0 {1,D} {5,D} + 4 Sd 0 {2,D} + 5 Sd 0 {3,D} + + Cdd-(Cdd-Sd)(Cdd-Cd) + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Cdd 0 {1,D} {5,D} + 4 Sd 0 {2,D} + 5 C 0 {3,D} + + Cdd-(Cdd-Sd)Cds + 1 * Cdd 0 {2,D} {3,D} + 2 Cdd 0 {1,D} {4,D} + 3 Cd 0 {1,D} + 4 Sd 0 {2,D} + + C=S-HH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + + C=S-SsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + + C=S-SsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + + C=S-CH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 C 0 {1,S} + 4 H 0 {1,S} + + C=S-CsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + + C=S-CdsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} + 4 H 0 {1,S} + + C=S-C=SH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Sd 0 {3,D} + + C=S-(Cds-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} + 4 H 0 {1,S} + + C=S-(Cds-Cds)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cd 0 {3,D} + + C=S-(Cds-Cdd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cdd 0 {3,D} + + C=S-(Cds-Cdd-Sd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Sd 0 {5,D} + + C=S-(Cds-Cdd-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + C=S-CtH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + + C=S-CbH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + + C=S-CSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 C 0 {1,S} + 4 Ss 0 {1,S} + + C=S-CsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + + C=S-CdsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + + C=S-C=SSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ss 0 {1,S} + 5 Sd 0 {3,D} + + C=S-(Cds-Cd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + + C=S-(Cds-Cds)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ss 0 {1,S} + 5 Cd 0 {3,D} + + C=S-(Cds-Cdd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ss 0 {1,S} + 5 Cdd 0 {3,D} + + C=S-(Cds-Cdd-Sd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ss 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Sd 0 {5,D} + + C=S-(Cds-Cdd-Cd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ss 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + C=S-CtSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + + C=S-CbSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + + C=S-CC + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 C 0 {1,S} + 4 C 0 {1,S} + + C=S-CsCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + + C=S-CdsCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + + C=S-C=SCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Sd 0 {3,D} + + C=S-(Cds-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + + C=S-(Cds-Cds)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cd 0 {3,D} + + C=S-(Cds-Cdd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cdd 0 {3,D} + + C=S-(Cds-Cdd-Sd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Sd 0 {5,D} + + C=S-(Cds-Cdd-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + C=S-CdsCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + + C=S-C=SC=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Sd 0 {3,D} + 6 Sd 0 {4,D} + + C=S-(Cds-Cd)C=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Sd 0 {4,D} + + C=S-(Cds-Cds)C=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {3,D} + 6 Sd 0 {4,D} + + C=S-(Cds-Cdd)C=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} + 6 Sd 0 {4,D} + + C=S-(Cds-Cdd-Sd)C=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {7,D} + 5 Cdd 0 {3,D} {6,D} + 6 Sd 0 {5,D} + 7 Sd 0 {4,D} + + C=S-(Cds-Cdd-Cd)C=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {7,D} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + 7 Sd 0 {4,D} + + C=S-(Cds-Cd)(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + + C=S-(Cds-Cds)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {3,D} + 6 Cd 0 {4,D} + + C=S-(Cds-Cdd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} + 6 Cd 0 {4,D} + + C=S-(Cds-Cdd-Sd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cd 0 {4,D} + 7 Sd 0 {5,D} + + C=S-(Cds-Cdd-Cd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cd 0 {4,D} + 7 C 0 {5,D} + + C=S-(Cds-Cdd)(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} + 6 Cdd 0 {4,D} + + C=S-(Cds-Cdd-Sd)(Cds-Cdd-Sd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Sd 0 {5,D} + 8 Sd 0 {6,D} + + C=S-(Cds-Cdd-Cd)(Cds-Cdd-Sd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 C 0 {5,D} + 8 Sd 0 {6,D} + + C=S-(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 C 0 {5,D} + 8 C 0 {6,D} + + C=S-CtCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + + C=S-CtCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} + + C=S-CtC=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Sd 0 {4,D} + + C=S-Ct(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} + + C=S-Ct(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cd 0 {4,D} + + C=S-Ct(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} + + C=S-Ct(Cds-Cdd-Sd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 Sd 0 {5,D} + + C=S-Ct(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 C 0 {5,D} + + C=S-CtCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + + C=S-CbCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + + C=S-CbCds + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} + + C=S-CbC=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Sd 0 {4,D} + + C=S-Cb(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} + + C=S-Cb(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cd 0 {4,D} + + C=S-Cb(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} + + C=S-Cb(Cds-Cdd-Sd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 Sd 0 {5,D} + + C=S-Cb(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 C 0 {5,D} + + C=S-CbCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + + C=S-CbCb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Sd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + + Cds-(Cdd-Sd)HH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 Sd 0 {2,D} + + Cds-CdSsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + + Cds-CdsSsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + + Cds-CddSsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + + Cds-(Cdd-Sd)SsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Cd)SsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 C 0 {2,D} + + Cds-CdSsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + + Cds-CdsSsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + + Cds-CddSsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + + Cds-(Cdd-Sd)SsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Cd)SsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 C 0 {2,D} + + Cds-CdsC=SH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Sd 0 {3,D} + + Cds-Cds(Cds-Cdd-Sd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 H 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Sd 0 {5,D} + + Cds-(Cdd-Sd)CsH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)C=SH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 Sd 0 {2,D} + 6 Sd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 H 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)(Cds-Cds)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 Sd 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cdd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Sd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Cd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Cd)C=SH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 C 0 {2,D} + 6 Sd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Sd)H + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + + Cds-(Cdd-Sd)CtH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)CbH + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 Sd 0 {2,D} + + Cds-CdCS + 1 * C 0 {2,D} {3,S} {4,S} + 2 C 0 {1,D} + 3 C 0 {1,S} + 4 S 0 {1,S} + + Cds-CdsCsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + + Cds-CdsCdsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + + Cds-CdsC=SSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ss 0 {1,S} + 5 Sd 0 {3,D} + + Cds-Cds(Cds-Cd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + + Cds-Cds(Cds-Cds)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ss 0 {1,S} + 5 Cd 0 {3,D} + + Cds-Cds(Cds-Cdd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ss 0 {1,S} + 5 Cdd 0 {3,D} + + Cds-Cds(Cds-Cdd-Sd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ss 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Sd 0 {5,D} + + Cds-Cds(Cds-Cdd-Cd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ss 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 C 0 {5,D} + + Cds-CdsCtSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + + Cds-CdsCbSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + + Cds-CddCsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + + Cds-(Cdd-Sd)CsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Cd)CsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 C 0 {2,D} + + Cds-CddCdsSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + + Cds-(Cdd-Sd)C=SSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 Sd 0 {2,D} + 6 Sd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)(Cds-Cds)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 Sd 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cdd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 C 0 {2,D} + + Cds-(Cdd-Cd)(Cds-Cds)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 C 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ss + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-CddCtSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + + Cds-(Cdd-Sd)CtSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Cd)CtSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 C 0 {2,D} + + Cds-CddCbSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + + Cds-(Cdd-Sd)CbSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Cd)CbSs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 C 0 {2,D} + + Cds-CdsC=SCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Sd 0 {3,D} + + Cds-Cds(Cds-Cdd-Sd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cs 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Sd 0 {5,D} + + Cds-CdsC=SC=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Sd 0 {3,D} + 6 Sd 0 {4,D} + + Cds-CdsC=S(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} + 5 Sd 0 {3,D} + + Cds-CdsC=S(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {5,D} + 5 Cd 0 {4,D} + 6 Sd 0 {3,D} + + Cds-CdsC=S(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} + 6 Sd 0 {3,D} + + Cds-CdsC=S(Cds-Cdd-Sd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 Sd 0 {5,D} + 7 Sd 0 {3,D} + + Cds-CdsC=S(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {5,D} + 5 Cdd 0 {4,D} {6,D} + 6 C 0 {5,D} + 7 Sd 0 {3,D} + + Cds-Cds(Cds-Cds)(Cds-Cdd-Sd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {3,D} + 6 Cdd 0 {4,D} {7,D} + 7 Sd 0 {6,D} + + Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Sd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Sd 0 {5,D} + 8 Sd 0 {6,D} + + Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cd 0 {1,S} {6,D} + 5 Cdd 0 {3,D} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Sd 0 {5,D} + 8 C 0 {6,D} + + Cds-CdsCtC=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Sd 0 {4,D} + + Cds-Cds(Cds-Cdd-Sd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Ct 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Sd 0 {5,D} + + Cds-CdsCbC=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {5,D} + 5 Sd 0 {4,D} + + Cds-Cds(Cds-Cdd-Sd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cd 0 {1,D} + 3 Cd 0 {1,S} {5,D} + 4 Cb 0 {1,S} + 5 Cdd 0 {3,D} {6,D} + 6 Sd 0 {5,D} + + Cds-(Cdd-Sd)CsCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)C=SCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Sd 0 {2,D} + 6 Sd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)(Cds-Cds)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Sd 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cdd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + + Cds-(Cdd-Sd)C=SC=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Sd 0 {2,D} + 6 Sd 0 {3,D} + 7 Sd 0 {4,D} + + Cds-(Cdd-Sd)(Cds-Cd)C=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 Sd 0 {2,D} + 6 Sd 0 {4,D} + + Cds-(Cdd-Sd)(Cds-Cds)C=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Sd 0 {2,D} + 6 Cd 0 {3,D} + 7 Sd 0 {4,D} + + Cds-(Cdd-Sd)(Cds-Cdd)C=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} + 7 Sd 0 {4,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Sd)C=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {8,D} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {4,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Cd)C=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {8,D} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {4,D} + + Cds-(Cdd-Sd)(Cds-Cd)(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)(Cds-Cds)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Sd 0 {2,D} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + + Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Sd 0 {6,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + + Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cds-(Cdd-Cd)C=SC=S + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Sd 0 {3,D} + 7 Sd 0 {4,D} + + Cds-(Cdd-Cd)C=S(Cds-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} + 5 C 0 {2,D} + 6 Sd 0 {3,D} + + Cds-(Cdd-Cd)C=S(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {6,D} + 5 C 0 {2,D} + 6 Cd 0 {4,D} + 7 Sd 0 {3,D} + + Cds-(Cdd-Cd)C=S(Cds-Cdd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {6,D} + 5 C 0 {2,D} + 6 Cdd 0 {4,D} + 7 Sd 0 {3,D} + + Cds-(Cdd-Cd)C=S(Cds-Cdd-Sd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 C 0 {2,D} + 6 Cdd 0 {4,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {3,D} + + Cds-(Cdd-Cd)C=S(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 C 0 {2,D} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {3,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cds) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Sd 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cds-(Cdd-Sd)CtCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)C=SCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Sd 0 {2,D} + 6 Sd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)(Cds-Cds)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Sd 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cdd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ct + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + + Cds-(Cdd-Sd)CtCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)CbCs + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)C=SCb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Sd 0 {2,D} + 6 Sd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)(Cds-Cds)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Sd 0 {2,D} + 6 Cd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cdd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + + Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Sd 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + + Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 C 0 {2,D} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + + Cds-(Cdd-Sd)CbCt + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Sd 0 {2,D} + + Cds-(Cdd-Sd)CbCb + 1 * C 0 {2,D} {3,S} {4,S} + 2 Cdd 0 {1,D} {5,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Sd 0 {2,D} + + Cs-C=SHHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)HHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-SsHHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ss 0 {1,S} + 3 H 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-SsSsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ss 0 {1,S} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-SsSsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ss 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-C=SCsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SC=SHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)HH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-C=SCtHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CtHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SCbHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SCsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CsCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SC=SCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-C=SCtCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CtCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SCbCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbCsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SC=SC=SH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + 8 Sd 0 {4,D} + + Cs-C=SC=S(Cds-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cd 0 {4,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Sd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)(Cds-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Sd 0 {6,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)(Cds-Cdd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 Sd 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Sd 0 {7,D} + 10 Sd 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Sd 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 Sd 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-C=SC=SCtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-C=SC=SCbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCtC=SH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Sd 0 {4,D} + + Cs-CtCt(Cds-Cdd-Sd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Sd 0 {6,D} + + Cs-CbCtC=SH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Sd 0 {4,D} + + Cs-CbCt(Cds-Cdd-Sd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Sd 0 {6,D} + + Cs-CbCbC=SH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Sd 0 {4,D} + + Cs-CbCb(Cds-Cdd-Sd)H + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} {6,D} + 5 H 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SCsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CsCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SC=SCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-C=SCtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SCbCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SC=SC=SCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + 8 Sd 0 {4,D} + + Cs-C=SC=S(Cds-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cds)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 Cs 0 {1,S} + 6 Cd 0 {4,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {4,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Sd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)(Cds-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cds)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)(Cds-Cds)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Sd 0 {6,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)(Cds-Cdd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 Sd 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Sd 0 {7,D} + 10 Sd 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Sd 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 Sd 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-C=SC=SCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-C=SC=SCbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-C=SCtCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CtCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SCbCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbCtCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SCbCbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbCbCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cs 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SC=SC=SC=S + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + 8 Sd 0 {4,D} + 9 Sd 0 {5,D} + + Cs-C=SC=SC=S(Cds-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + 8 Sd 0 {4,D} + + Cs-C=SC=SC=S(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {9,D} + 5 Cd 0 {1,S} {6,D} + 6 Cd 0 {5,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + 9 Sd 0 {4,D} + + Cs-C=SC=SC=S(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {9,D} + 5 Cd 0 {1,S} {6,D} + 6 Cdd 0 {5,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + 9 Sd 0 {4,D} + + Cs-C=SC=SC=S(Cds-Cdd-Sd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {10,D} + 5 Cd 0 {1,S} {6,D} + 6 Cdd 0 {5,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + 10 Sd 0 {4,D} + + Cs-C=SC=SC=S(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {10,D} + 5 Cd 0 {1,S} {6,D} + 6 Cdd 0 {5,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + 10 Sd 0 {4,D} + + Cs-C=SC=S(Cds-Cd)(Cds-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} + 5 Cd 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cds)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cd 0 {4,D} + 7 Cd 0 {5,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} + 7 Cd 0 {5,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {10,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Cd 0 {5,D} + 8 Sd 0 {6,D} + 9 Sd 0 {2,D} + 10 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {10,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Cd 0 {5,D} + 8 C 0 {6,D} + 9 Sd 0 {2,D} + 10 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} + 7 Cdd 0 {5,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Sd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {11,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Cdd 0 {5,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + 10 Sd 0 {2,D} + 11 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {11,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Cdd 0 {5,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + 11 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {11,D} + 4 Cd 0 {1,S} {6,D} + 5 Cd 0 {1,S} {7,D} + 6 Cdd 0 {4,D} {8,D} + 7 Cdd 0 {5,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + 11 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)(Cds-Cd)(Cds-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Cd 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cds) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Cd 0 {5,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Cdd 0 {5,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Cdd 0 {5,D} {9,D} + 9 Sd 0 {8,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Cdd 0 {5,D} {9,D} + 9 C 0 {8,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cdd)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cdd 0 {4,D} + 8 Cdd 0 {5,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {11,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cdd 0 {4,D} {9,D} + 8 Cdd 0 {5,D} {10,D} + 9 Sd 0 {7,D} + 10 Sd 0 {8,D} + 11 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {11,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cdd 0 {4,D} {9,D} + 8 Cdd 0 {5,D} {10,D} + 9 Sd 0 {7,D} + 10 C 0 {8,D} + 11 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {11,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cd 0 {3,D} + 7 Cdd 0 {4,D} {9,D} + 8 Cdd 0 {5,D} {10,D} + 9 C 0 {7,D} + 10 C 0 {8,D} + 11 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + 8 Cdd 0 {5,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {12,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cdd 0 {3,D} {9,D} + 7 Cdd 0 {4,D} {10,D} + 8 Cdd 0 {5,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 Sd 0 {8,D} + 12 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {12,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cdd 0 {3,D} {9,D} + 7 Cdd 0 {4,D} {10,D} + 8 Cdd 0 {5,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 C 0 {8,D} + 12 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {12,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cdd 0 {3,D} {9,D} + 7 Cdd 0 {4,D} {10,D} + 8 Cdd 0 {5,D} {11,D} + 9 Sd 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + 12 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {12,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cd 0 {1,S} {8,D} + 6 Cdd 0 {3,D} {9,D} + 7 Cdd 0 {4,D} {10,D} + 8 Cdd 0 {5,D} {11,D} + 9 C 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + 12 Sd 0 {2,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cd 0 {4,D} + 9 Cdd 0 {5,D} {10,D} + 10 Sd 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {10,D} + 9 Cdd 0 {5,D} {11,D} + 10 Sd 0 {8,D} + 11 Sd 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {10,D} + 9 Cdd 0 {5,D} {11,D} + 10 Sd 0 {8,D} + 11 C 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Cdd 0 {5,D} {12,D} + 10 Sd 0 {7,D} + 11 Sd 0 {8,D} + 12 Sd 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Cdd 0 {5,D} {12,D} + 10 Sd 0 {7,D} + 11 Sd 0 {8,D} + 12 C 0 {9,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Cdd 0 {5,D} {12,D} + 10 Sd 0 {7,D} + 11 C 0 {8,D} + 12 C 0 {9,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cdd 0 {2,D} {10,D} + 7 Cdd 0 {3,D} {11,D} + 8 Cdd 0 {4,D} {12,D} + 9 Cdd 0 {5,D} {13,D} + 10 Sd 0 {6,D} + 11 Sd 0 {7,D} + 12 Sd 0 {8,D} + 13 Sd 0 {9,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cdd 0 {2,D} {10,D} + 7 Cdd 0 {3,D} {11,D} + 8 Cdd 0 {4,D} {12,D} + 9 Cdd 0 {5,D} {13,D} + 10 Sd 0 {6,D} + 11 Sd 0 {7,D} + 12 Sd 0 {8,D} + 13 C 0 {9,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cdd 0 {2,D} {10,D} + 7 Cdd 0 {3,D} {11,D} + 8 Cdd 0 {4,D} {12,D} + 9 Cdd 0 {5,D} {13,D} + 10 Sd 0 {6,D} + 11 Sd 0 {7,D} + 12 C 0 {8,D} + 13 C 0 {9,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cd 0 {1,S} {9,D} + 6 Cdd 0 {2,D} {10,D} + 7 Cdd 0 {3,D} {11,D} + 8 Cdd 0 {4,D} {12,D} + 9 Cdd 0 {5,D} {13,D} + 10 Sd 0 {6,D} + 11 C 0 {7,D} + 12 C 0 {8,D} + 13 C 0 {9,D} + + Cs-C=SC=SC=SCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + 8 Sd 0 {4,D} + + Cs-C=SC=S(Cds-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} + 5 Ct 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cds)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 Ct 0 {1,S} + 6 Cd 0 {4,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {4,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Sd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)(Cds-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Ct 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cds)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)(Cds-Cds)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Sd 0 {6,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)(Cds-Cdd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 Sd 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Sd 0 {7,D} + 10 Sd 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Sd 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 Sd 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-C=SC=SC=SCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + 8 Sd 0 {4,D} + + Cs-C=SC=S(Cds-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} + 5 Cb 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cds)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 Cb 0 {1,S} + 6 Cd 0 {4,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {4,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Sd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)(Cds-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Cb 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cds)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)(Cds-Cds)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Sd 0 {6,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)(Cds-Cdd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 Sd 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Sd 0 {7,D} + 10 Sd 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Sd 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 Sd 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-C=SC=SCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-C=SC=SCbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-C=SC=SCbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-C=SCtCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CtCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SCbCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbCtCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SCbCbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbCbCt + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ct 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-C=SCbCbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbCbCb + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Cb 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-CCCSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + 4 C 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CsCsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CdsCsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SCsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)CsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-SsCtCsCs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ss 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Cs 0 {1,S} + + Cs-CbCsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cs 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CdsCdsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SC=SCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cd)(Cds-Cd)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCdsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SCtCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CtCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)CtCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CtCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCdsCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cd 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SCbCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CbCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)CbCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CbCtCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CbCbCsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cs 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CdsCdsCdsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SC=SC=SSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + 8 Sd 0 {4,D} + + Cs-C=SC=S(Cds-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cds)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 Ss 0 {1,S} + 6 Cd 0 {4,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {8,D} + 4 Cd 0 {1,S} {6,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {4,D} + 7 Sd 0 {2,D} + 8 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Sd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=SC=S(Cds-Cdd-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {9,D} + 4 Cd 0 {1,S} {6,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {4,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + 9 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)(Cds-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)(Cds-Cds)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ss 0 {1,S} + 6 Cd 0 {3,D} + 7 Cd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)(Cds-Cds)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 Sd 0 {6,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {9,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cd 0 {4,D} + 8 C 0 {6,D} + 9 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)(Cds-Cdd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} + 7 Cdd 0 {4,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {10,D} + 3 Cd 0 {1,S} {6,D} + 4 Cd 0 {1,S} {7,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {8,D} + 7 Cdd 0 {4,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + 10 Sd 0 {2,D} + + Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 Sd 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + 8 Cdd 0 {4,D} {9,D} + 9 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Sd 0 {7,D} + 10 Sd 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 Sd 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cdd 0 {3,D} {9,D} + 8 Cdd 0 {4,D} {10,D} + 9 C 0 {7,D} + 10 C 0 {8,D} + + Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + 8 Cdd 0 {4,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 Sd 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 Sd 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 Sd 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cd 0 {1,S} {8,D} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {9,D} + 7 Cdd 0 {3,D} {10,D} + 8 Cdd 0 {4,D} {11,D} + 9 C 0 {6,D} + 10 C 0 {7,D} + 11 C 0 {8,D} + + Cs-CtCdsCdsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SC=SCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cd)(Cds-Cd)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CbCdsCdsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cd 0 {1,S} + 4 Cd 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SC=SCbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cd)(Cds-Cd)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCtCdsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SCtCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CtCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)CtCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CtCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCtCdsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Cd 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SCbCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CbCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)CbCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCbCdsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cd 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SCbCbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CbCbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)CbCbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbCbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbCbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbCbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CbCtCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CbCbCtSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Ct 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CbCbCbSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Cb 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CCSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CsCsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CdsCsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SCsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)CsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CdsCdsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SC=SSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cd)(Cds-Cd)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CtCdsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SCtSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CtSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)CtSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CtSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CbCsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CbCdsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SCbSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CbSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)CbSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCtSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CbCbSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CSsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CsSsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CdsSsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-C=SSsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)SsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-(Cds-Cds)SsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)SsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)SsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)SsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtSsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CbSsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-SsSsSsSs + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ss 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 Ss 0 {1,S} + + Cs-CSsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CsSsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsSsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-C=SSsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)SsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)SsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)SsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)SsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)SsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtSsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CbSsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ss 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CCSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CsCsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsCsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-C=SCsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CdsCdsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-C=SC=SSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + 7 Sd 0 {3,D} + + Cs-C=S(Cds-Cd)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-C=S(Cds-Cds)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {7,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} + 7 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Sd)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 Sd 0 {6,D} + 8 Sd 0 {2,D} + + Cs-C=S(Cds-Cdd-Cd)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {8,D} + 3 Cd 0 {1,S} {6,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {3,D} {7,D} + 7 C 0 {6,D} + 8 Sd 0 {2,D} + + Cs-(Cds-Cd)(Cds-Cd)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)(Cds-Cds)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd)(Cds-Cds)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cd 0 {3,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cds)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cds)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cd 0 {3,D} + 8 C 0 {6,D} + + Cs-(Cds-Cdd)(Cds-Cdd)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + 7 Cdd 0 {3,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 Sd 0 {7,D} + + Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 Sd 0 {6,D} + 9 C 0 {7,D} + + Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cd 0 {1,S} {7,D} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {8,D} + 7 Cdd 0 {3,D} {9,D} + 8 C 0 {6,D} + 9 C 0 {7,D} + + Cs-CtCsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CtCdsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-C=SCtSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CtSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CtSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CtSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CtSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CtSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtCtSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cs 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCdsSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cd 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-C=SCbSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)CbSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)CbSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)CbSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)CbSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)CbSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CbCtSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ct 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CbCbSsH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + 4 Ss 0 {1,S} + 5 H 0 {1,S} + + Cs-CSsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 C 0 {1,S} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CsSsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cs 0 {1,S} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CdsSsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-C=SSsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Sd 0 {2,D} + + Cs-(Cds-Cd)SsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-(Cds-Cds)SsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cd 0 {2,D} + + Cs-(Cds-Cdd)SsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} + + Cs-(Cds-Cdd-Sd)SsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 Sd 0 {6,D} + + Cs-(Cds-Cdd-Cd)SsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cd 0 {1,S} {6,D} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + 6 Cdd 0 {2,D} {7,D} + 7 C 0 {6,D} + + Cs-CtSsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Ct 0 {1,S} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + + Cs-CbSsHH + 1 * Cs 0 {2,S} {3,S} {4,S} {5,S} + 2 Cb 0 {1,S} + 3 Ss 0 {1,S} + 4 H 0 {1,S} + 5 H 0 {1,S} + +////////////////////////////////////////////////////////////////// +// Oxygen adjacency List +////////////////////////////////////////////////////////////////// + + O // L1 Node + 1 * O 0 + + Od // L2 Node + 1 * Od 0 + + Od-Cd // This group is not defined here. C should be the central atom. + 1 * Od 0 {2,D} + 2 {Cd,CO} 0 {1,D} + + Od-Od + 1 * Od 0 {2,D} + 2 Od 0 {1,D} + + Os // L2 Node + 1 * Os 0 + + Os-HH + 1 * Os 0 {2,S} {3,S} + 2 H 0 {1,S} + 3 H 0 {1,S} + + Os-OsH + 1 * Os 0 {2,S} {3,S} + 2 Os 0 {1,S} + 3 H 0 {1,S} + + Os-OsOs + 1 * Os 0 {2,S} {3,S} + 2 Os 0 {1,S} + 3 Os 0 {1,S} + + Os-CH + 1 * Os 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 H 0 {1,S} + + Os-CtH + 1 * Os 0 {2,S} {3,S} + 2 Ct 0 {1,S} + 3 H 0 {1,S} + + Os-CdsH + 1 * Os 0 {2,S} {3,S} + 2 {Cd,CO} 0 {1,S} + 3 H 0 {1,S} + + Os-(Cds-Od)H + 1 * Os 0 {2,S} {3,S} + 2 CO 0 {1,S} + 3 H 0 {1,S} + + Os-(Cds-Cd)H + 1 * Os 0 {2,S} {3,S} + 2 Cd 0 {1,S} + 3 H 0 {1,S} + + Os-CsH + 1 * Os 0 {2,S} {3,S} + 2 Cs 0 {1,S} + 3 H 0 {1,S} + + Os-CbH + 1 * Os 0 {2,S} {3,S} + 2 Cb 0 {1,S} + 3 H 0 {1,S} + + Os-OsC + 1 * Os 0 {2,S} {3,S} + 2 Os 0 {1,S} + 3 C 0 {1,S} + + Os-OsCt + 1 * Os 0 {2,S} {3,S} + 2 Os 0 {1,S} + 3 Ct 0 {1,S} + + Os-OsCds + 1 * Os 0 {2,S} {3,S} + 2 Os 0 {1,S} + 3 {Cd,CO} 0 {1,S} + + Os-Os(Cds-Od) + 1 * Os 0 {2,S} {3,S} + 2 Os 0 {1,S} + 3 CO 0 {1,S} + + Os-Os(Cds-Cd) + 1 * Os 0 {2,S} {3,S} + 2 Os 0 {1,S} + 3 Cd 0 {1,S} + + Os-OsCs + 1 * Os 0 {2,S} {3,S} + 2 Os 0 {1,S} + 3 Cs 0 {1,S} + + Os-OsCb + 1 * Os 0 {2,S} {3,S} + 2 Os 0 {1,S} + 3 Cb 0 {1,S} + + Os-CC + 1 * Os 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + + Os-CtCt + 1 * Os 0 {2,S} {3,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + + Os-CtCds + 1 * Os 0 {2,S} {3,S} + 2 Ct 0 {1,S} + 3 {Cd,CO} 0 {1,S} + + Os-Ct(Cds-Od) + 1 * Os 0 {2,S} {3,S} + 2 Ct 0 {1,S} + 3 CO 0 {1,S} + + Os-Ct(Cds-Cd) + 1 * Os 0 {2,S} {3,S} + 2 Ct 0 {1,S} + 3 Cd 0 {1,S} + + Os-CtCs + 1 * Os 0 {2,S} {3,S} + 2 Ct 0 {1,S} + 3 Cs 0 {1,S} + + Os-CtCb + 1 * Os 0 {2,S} {3,S} + 2 Ct 0 {1,S} + 3 Cb 0 {1,S} + + Os-CdsCds + 1 * Os 0 {2,S} {3,S} + 2 {Cd,CO} 0 {1,S} + 3 {Cd,CO} 0 {1,S} + + Os-(Cds-Od)(Cds-Od) + 1 * Os 0 {2,S} {3,S} + 2 CO 0 {1,S} + 3 CO 0 {1,S} + + Os-(Cds-Od)(Cds-Cd) + 1 * Os 0 {2,S} {3,S} + 2 CO 0 {1,S} + 3 Cd 0 {1,S} + + Os-(Cds-Cd)(Cds-Cd) + 1 * Os 0 {2,S} {3,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + + Os-CdsCs + 1 * Os 0 {2,S} {3,S} + 2 {Cd,CO} 0 {1,S} + 3 Cs 0 {1,S} + + Os-Cs(Cds-Od) + 1 * Os 0 {2,S} {3,S} + 2 Cs 0 {1,S} + 3 CO 0 {1,S} + + Os-Cs(Cds-Cd) + 1 * Os 0 {2,S} {3,S} + 2 Cs 0 {1,S} + 3 Cd 0 {1,S} + + Os-CdsCb + 1 * Os 0 {2,S} {3,S} + 2 {Cd,CO} 0 {1,S} + 3 Cb 0 {1,S} + + Os-Cb(Cds-Od) + 1 * Os 0 {2,S} {3,S} + 2 Cb 0 {1,S} + 3 CO 0 {1,S} + + Os-Cb(Cds-Cd) + 1 * Os 0 {2,S} {3,S} + 2 Cb 0 {1,S} + 3 Cd 0 {1,S} + + Os-CsCs + 1 * Os 0 {2,S} {3,S} + 2 Cs 0 {1,S} + 3 Cs 0 {1,S} + + Os-CsCb + 1 * Os 0 {2,S} {3,S} + 2 Cs 0 {1,S} + 3 Cb 0 {1,S} + + Os-CbCb + 1 * Os 0 {2,S} {3,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + + Si + 1 * Si 0 + +////////////////////////////////////////////////////////////////// +// Sulfur adjacency List +////////////////////////////////////////////////////////////////// + + S // L1 Node + 1 * S 0 + + Sd // L2 Node + 1 * Sd 0 + + Sd-Cd // This group is not defined here. C should be the central atom. + 1 * Sd 0 {2,D} + 2 Cd 0 {1,D} + + Sd-Sd + 1 * Sd 0 {2,D} + 2 Sd 0 {1,D} + + Ss // L2 Node + 1 * Ss 0 + + Ss-HH // L3 Node + 1 * Ss 0 {2,S} {3,S} + 2 H 0 {1,S} + 3 H 0 {1,S} + + Ss-CH + 1 * Ss 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 H 0 {1,S} + + Ss-CsH // L4 Node + 1 * Ss 0 {2,S} {3,S} + 2 Cs 0 {1,S} + 3 H 0 {1,S} + + Ss-CdH + 1 * Ss 0 {2,S} {3,S} + 2 Cd 0 {1,S} + 3 H 0 {1,S} + + Ss-C=SH // L5 Node + 1 * Ss 0 {2,S} {3,S} + 2 Cd 0 {1,S} {4,D} + 3 H 0 {1,S} + 4 Sd 0 {2,D} + + Ss-CtH + 1 * Ss 0 {2,S} {3,S} + 2 Ct 0 {1,S} + 3 H 0 {1,S} + + Ss-CbH + 1 * Ss 0 {2,S} {3,S} + 2 Cb 0 {1,S} + 3 H 0 {1,S} + + Ss-SsH + 1 * Ss 0 {2,S} {3,S} + 2 Ss 0 {1,S} + 3 H 0 {1,S} + + Ss-SsSs + 1 * Ss 0 {2,S} {3,S} + 2 Ss 0 {1,S} + 3 Ss 0 {1,S} + + Ss-SsC // L3 Node + 1 * Ss 0 {2,S} {3,S} + 2 Ss 0 {1,S} + 3 C 0 {1,S} + + Ss-SsCs + 1 * Ss 0 {2,S} {3,S} + 2 Ss 0 {1,S} + 3 Cs 0 {1,S} + + Ss-SsCd + 1 * Ss 0 {2,S} {3,S} + 2 Ss 0 {1,S} + 3 Cd 0 {1,S} + + Ss-C=SSs + 1 * Ss 0 {2,S} {3,S} + 2 Ss 0 {1,S} + 3 Cd 0 {1,S} {4,D} + 4 Sd 0 {3,D} + + Ss-SsCt + 1 * Ss 0 {2,S} {3,S} + 2 Ss 0 {1,S} + 3 Ct 0 {1,S} + + Ss-SsCb + 1 * Ss 0 {2,S} {3,S} + 2 Ss 0 {1,S} + 3 Cb 0 {1,S} + + Ss-CC + 1 * Ss 0 {2,S} {3,S} + 2 C 0 {1,S} + 3 C 0 {1,S} + + Ss-CsCs + 1 * Ss 0 {2,S} {3,S} + 2 Cs 0 {1,S} + 3 Cs 0 {1,S} + + Ss-CsCd + 1 * Ss 0 {2,S} {3,S} + 2 Cs 0 {1,S} + 3 Cd 0 {1,S} + + Ss-C=SCs + 1 * Ss 0 {2,S} {3,S} + 2 Cs 0 {1,S} + 3 Cd 0 {1,S} {4,D} + 4 Sd 0 {3,D} + + Ss-CsCt + 1 * Ss 0 {2,S} {3,S} + 2 Cs 0 {1,S} + 3 Ct 0 {1,S} + + Ss-CsCb + 1 * Ss 0 {2,S} {3,S} + 2 Cs 0 {1,S} + 3 Cb 0 {1,S} + + Ss-CdCd + 1 * Ss 0 {2,S} {3,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} + + Ss-C=SCd + 1 * Ss 0 {2,S} {3,S} + 2 Cd 0 {1,S} + 3 Cd 0 {1,S} {4,D} + 4 Sd 0 {3,D} + + Ss-C=SC=S + 1 * Ss 0 {2,S} {3,S} + 2 Cd 0 {1,S} {4,D} + 3 Cd 0 {1,S} {5,D} + 4 Sd 0 {2,D} + 5 Sd 0 {3,D} + + Ss-CdCt + 1 * Ss 0 {2,S} {3,S} + 2 Cd 0 {1,S} + 3 Ct 0 {1,S} + + Ss-C=SCt + 1 * Ss 0 {2,S} {3,S} + 2 Cd 0 {1,S} {4,D} + 3 Ct 0 {1,S} + 4 Sd 0 {2,D} + + Ss-CdCb + 1 * Ss 0 {2,S} {3,S} + 2 Cd 0 {1,S} + 3 Cb 0 {1,S} + + Ss-C=SCb + 1 * Ss 0 {2,S} {3,S} + 2 Cd 0 {1,S} {4,D} + 3 Cb 0 {1,S} + 4 Sd 0 {2,D} + + Ss-CtCt + 1 * Ss 0 {2,S} {3,S} + 2 Ct 0 {1,S} + 3 Ct 0 {1,S} + + Ss-CtCb + 1 * Ss 0 {2,S} {3,S} + 2 Ct 0 {1,S} + 3 Cb 0 {1,S} + + Ss-CbCb + 1 * Ss 0 {2,S} {3,S} + 2 Cb 0 {1,S} + 3 Cb 0 {1,S} + + +CO-SsH +1 * C 0 {2,D} {3,S} {4,S} +2 Od 0 {1,D} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CO-CsSs +1 * C 0 {2,D} {3,S} {4,S} +2 Od 0 {1,D} +3 Ss 0 {1,S} +4 Cs 0 {1,S} + +CS-OsH +1 * C 0 {2,D} {3,S} {4,S} +2 Sd 0 {1,D} +3 Os 0 {1,S} +4 H 0 {1,S} + +CS-CsOs +1 * C 0 {2,D} {3,S} {4,S} +2 Sd 0 {1,D} +3 Os 0 {1,S} +4 Cs 0 {1,S} + +Os-CSH +1 * O 0 {2,S} {3,S} +2 C 0 {1,S} {4,D} +3 H 0 {1,S} +4 Sd 0 {2,D} + +Ss-COH +1 * S 0 {2,S} {3,S} +2 C 0 {1,S} {4,D} +3 H 0 {1,S} +4 Od 0 {2,D} diff --git a/output/RMG_database/thermo_groups/Group_Library.txt b/output/RMG_database/thermo_groups/Group_Library.txt index dd426fa8bc..ec68013422 100644 --- a/output/RMG_database/thermo_groups/Group_Library.txt +++ b/output/RMG_database/thermo_groups/Group_Library.txt @@ -1,1139 +1,1234 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Functional Group Additivity Values library -// -//////////////////////////////////////////////////////////////////////////////// +//# Group H S Cp300 Cp400 Cp500 Cp600 Cp800 Cp1000 Cp1500 dH dS dCp Note +// unit +// H: kcal/mole +// S and Cp: cal/mole/K + +1 C Cs-CsCsCsCs +2 Cbf Cbf-CbCbCbf +3 Cbf-CbCbCbf 4.80 -5.0 3.01 3.68 4.2 4.61 5.2 5.7 6.2 0.17 0.1 0.1 "Cbf-CbfCbCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714" +4 Cbf-CbCbfCbf 3.70 -5.0 3.01 3.68 4.2 4.61 5.2 5.7 6.2 0.3 0.15 0.15 "Cbf-CbfCbfCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714" +5 Cbf-CbfCbfCbf 1.5 1.8 2.0 3.11 3.9 4.42 5.0 5.3 5.7 0.3 0.15 0.15 "Cbf-CbfCbfCbf STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714" +6 Cb Cb-Cs +7 Cb-H 3.30 11.53 3.24 4.44 5.46 6.3 7.54 8.41 9.73 0.11 0.12 0.1 Cb-H BENSON +8 Cb-Os -0.9 -10.2 3.9 5.3 6.2 6.6 6.9 6.9 7.07 0.16 0.1 0.1 Cb-O BENSON Cp1500=3D Cp1000*(Cp1500/Cp1000: Cb/Cd) +9 Cb-C Cb-Cs +10 Cb-Cs 5.51 -7.69 2.67 3.14 3.68 4.15 4.96 5.44 5.98 0.13 0.1 0.07 Cb-Cs BENSON +11 Cb-Cds Cb-(Cds-Cds) +12 Cb-(Cds-Od) 3.69 -7.8 3.59 3.97 4.38 4.72 5.28 5.61 5.75 0.2 0.1 0.1 "Enthalpy from Cb-CO, entropies and heat capacities assigned value of Cb-Cd" +13 Cb-(Cds-Cd) Cb-(Cds-Cds) +14 Cb-(Cds-Cds) 5.69 -7.8 3.59 3.97 4.38 4.72 5.28 5.61 5.75 0.2 0.1 0.1 "Cb-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714" +15 Cb-(Cds-Cdd) Cb-(Cds-Cdd-Cd) +16 Cb-(Cds-Cdd-Od) Cb-(Cds-Cds) +17 Cb-(Cds-Cdd-Cd) Cb-(Cds-Cds) +18 Cb-Ct 5.69 -7.8 3.59 3.97 4.38 4.72 5.28 5.61 5.75 0.3 0.15 0.15 "Cb-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714" +19 Cb-Cb 4.96 -8.64 3.33 4.22 4.89 5.27 5.76 5.95 6.05 0.3 0.15 0.15 Cb-Cb BENSON +20 Ct Ct-Cs +21 Ct-H 26.93 24.7 5.28 5.99 6.49 6.87 7.47 7.96 8.85 0.05 0.07 0.07 "Ct-H STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714" +22 Ct-Os 31.40 4.91 3.64 4.39 4.85 5.63 5.66 5.73 5.73 0.27 0.09 0.1 Ct-O MELIUS / hc#coh !!!WARNING! Cp1500 value taken as Cp1000 +23 Ct-C Ct-Cs +24 Ct-Cs 27.55 6.35 3.13 3.48 3.81 4.09 4.6 4.92 6.35 0.27 0.09 0.1 "Ct-Cs STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714" +25 Ct-Cds Ct-(Cds-Cds) +26 Ct-(Cds-Od) Ct-Cs +27 Ct-(Cds-Cd) Ct-(Cds-Cds) +28 Ct-(Cds-Cds) 28.20 6.43 2.57 3.54 3.5 4.92 5.34 5.5 5.8 0.27 0.09 0.1 "Ct-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714" +29 Ct-(Cds-Cdd) Ct-(Cds-Cdd-Cd) +30 Ct-(Cds-Cdd-Od) Ct-(Cds-Cds) +31 Ct-(Cds-Cdd-Cd) Ct-(Cds-Cds) +32 Ct-Ct 25.60 5.88 3.54 4.06 4.4 4.64 5 5.23 5.57 0.27 0.09 0.1 "Ct-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714" +33 Ct-Cb 24.67 6.43 2.57 3.54 4.5 4.92 5.34 5.5 5.8 0.27 0.09 0.1 "Ct-Cb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714" +34 Cdd Cdd-CdsCds +35 Cdd-OdOd -94.05 52.46 8.91 9.86 10.65 11.31 12.32 12.99 13.93 0.03 0.002 0 CHEMKIN DATABASE: S(group) = S(CO2) + Rln(2) +36 Cdd-CdOd Cdd-CdsOd +37 Cdd-CdsOd 0 0 0 0 0 0 0 0 0 0 0 0 "O=C*=C< currently treat the adjacent C as Ck" +38 Cdd-CddOd Cdd-(Cdd-Cd)Od +39 Cdd-(Cdd-Cd)Od Cdd-CdsOd O=C*=C= currently not defined. Assigned same value as Ca +40 Cdd-(Cdd-Od)Od Cdd-CdsOd +41 Cdd-CdCd Cdd-CdsCds +42 Cdd-CddCdd Cdd-(Cdd-Cd)(Cdd-Cd) +43 Cdd-(Cdd-Od)(Cdd-Od) Cdd-CdsCds "O=C=C*=C=O, currently not defined. Assigned same value as Ca" +44 Cdd-(Cdd-Od)(Cdd-Cd) Cdd-(Cdd-Od)Cds "O=C=C*=C=C, currently not defined. Assigned same value as Ca" +45 Cdd-(Cdd-Cd)(Cdd-Cd) Cdd-CdsCds "C=C=C*=C=C, currently not defined. Assigned same value as Ca" +46 Cdd-CddCds Cdd-(Cdd-Cd)(Cdd-Cd) +47 Cdd-(Cdd-Od)Cds Cdd-CdsCds "O=C=C*=C<, currently not defined. Assigned same value as Ca " +48 Cdd-(Cdd-Cd)Cds Cdd-CdsCds "C=C=C*=C<, currently not defined. Assigned same value as Ca " +49 Cdd-CdsCds 34.20 6.0 3.9 4.4 4.7 5 5.3 5.5 5.7 0.2 0.1 0.1 "Benson's Ca " +50 Cds Cds-CdsCsCs +51 Cds-OdHH -25.95 53.68 8.47 9.38 10.46 11.52 13.37 14.81 14.81 0.11 0.06 0.06 CO-HH BENSON !!!WARNING! Cp1500 value taken as Cp1000, S(group) = S(CH2O) + Rln(2) +52 Cds-OdOsH -32.1 34.9 7.03 7.87 8.82 9.68 11.2 12.2 12.2 0.3 0.15 0.15 CO-OH BENSON !!!WARNING! Cp1500 value taken as Cp1000 +53 Cds-OdOsOs -31.45 10.78 5.97 6.7 7.4 8.02 8.87 9.36 9.36 0.3 0.15 0.15 "CO-OO BOZZELLI 8/91, S CO/C/O, Hf PEDLEY ccoc*oocc Bsn Hf-24 !!!WARNING! Cp1500 value taken as Cp1000" +54 Cds-OdCH Cds-OdCsH +55 Cds-OdCsH -29.1 34.9 7.03 7.87 8.82 9.68 11.2 12.2 12.2 0.3 0.15 0.15 CO-CsH BENSON !!!WARNING! Cp1500 value taken as Cp1000 +56 Cds-OdCdsH Cds-Od(Cds-Cds)H +57 Cds-Od(Cds-Od)H -25.3 33.4 7.45 8.77 9.82 10.7 12.14 12.9 12.9 0.3 0.15 0.15 "CO-COH Hf BENSON S,Cp =3D CO/Cs/H-del(Cd/Cd/H-Cd/Cs/H) !!!WARNING! Cp1500 value taken as Cp1000" +58 Cds-Od(Cds-Cd)H Cds-Od(Cds-Cds)H +59 Cds-Od(Cds-Cds)H -30.9 33.4 7.45 8.77 9.82 10.7 12.14 12.9 12.9 0.3 0.15 0.15 "CO-CdH Hf BOZZELLI S,Cp =3D CO/C/H-del(cd syst) !!!WARNING! Cp1500 value taken as Cp1000" +60 Cds-Od(Cds-Cdd)H Cds-Od(Cds-Cdd-Cd)H +61 Cds-Od(Cds-Cdd-Od)H Cds-Od(Cds-Cds)H +62 Cds-Od(Cds-Cdd-Cd)H Cds-Od(Cds-Cds)H +63 Cds-OdCtH Cds-Od(Cds-Cds)H +64 Cds-OdCbH Cds-Od(Cds-Cds)H +65 Cds-OdCOs Cds-OdCsOs +66 Cds-OdCsOs -35.1 10.04 6.1 6.7 7.4 8.02 8.87 9.36 9.36 0.3 0.15 0.15 CO-OCs Hf BENSON S STULL !!!WARNING! Cp1500 value taken as Cp1000 +67 Cds-OdCdsOs Cds-Od(Cds-Cds)Os +68 Cds-Od(Cds-Od)Os -29.3 14.6 5.46 6.32 7.17 7.88 9 9.77 9.77 0.3 0.15 0.15 "CO-OCO Hf,S BOZZELLI Cp BENSON !!!WARNING! Cp1500 value taken as Cp1000" +69 Cds-Od(Cds-Cd)Os Cds-Od(Cds-Cds)Os +70 Cds-Od(Cds-Cds)Os -32.1 14.78 5.97 6.7 7.4 8.02 8.87 9.36 9.36 0.3 0.15 0.15 CO-OCd RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000 +71 Cds-Od(Cds-Cdd)Os Cds-Od(Cds-Cdd-Cd)Os +72 Cds-Od(Cds-Cdd-Od)Os Cds-Od(Cds-Cds)Os +73 Cds-Od(Cds-Cdd-Cd)Os Cds-Od(Cds-Cds)Os +74 Cds-OdCtOs Cds-Od(Cds-Cds)Os +75 Cds-OdCbOs -36.6 14.78 5.97 6.7 7.4 8.02 8.87 9.36 9.36 0.3 0.15 0.15 CO-OCb RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000 +76 Cds-OdCC Cds-OdCsCs +77 Cds-OdCsCs -31.4 15.01 5.59 6.32 7.09 7.76 8.89 9.61 9.61 0.3 0.15 0.15 CO-CsCs BENSON !!!WARNING! Cp1500 value taken as Cp1000 +78 Cds-OdCdsCs Cds-Od(Cds-Cds)Cs +79 Cds-Od(Cds-Od)Cs -29.1 14.6 5.46 6.32 7.17 7.88 9 9.77 9.77 0.3 0.15 0.15 "CO-COCs Hf,S BOZZELLI Cp BENSON !!!WARNING! Cp1500 value taken as Cp1000" +80 Cds-Od(Cds-Cd)Cs Cds-Od(Cds-Cds)Cs +81 Cds-Od(Cds-Cds)Cs -30.9 14.6 5.46 6.32 7.17 7.88 9 9.77 9.77 0.3 0.15 0.15 "CO-CdCs Hf BENSON =3D CO/Cb/C S,Cp !!!WARNING! Cp1500 value taken as Cp1000" +82 Cds-Od(Cds-Cdd)Cs Cds-Od(Cds-Cdd-Cd)Cs +83 Cds-Od(Cds-Cdd-Od)Cs Cds-Od(Cds-Cds)Cs +84 Cds-Od(Cds-Cdd-Cd)Cs Cds-Od(Cds-Cds)Cs +85 Cds-OdCdsCds Cds-Od(Cds-Cds)(Cds-Cds) +86 Cds-Od(Cds-Od)(Cds-Od) Cds-OdCsCs +87 Cds-Od(Cds-Cd)(Cds-Od) Cds-Od(Cds-Cds)(Cds-Od) +88 Cds-Od(Cds-Cds)(Cds-Od) Cds-Od(Cds-Od)Cs +89 Cds-Od(Cds-Cdd)(Cds-Od) Cds-Od(Cds-Cdd-Cd)(Cds-Od) +90 Cds-Od(Cds-Cdd-Od)(Cds-Od) Cds-Od(Cds-Cdd-Od)Cs +91 Cds-Od(Cds-Cdd-Cd)(Cds-Od) Cds-Od(Cds-Cds)(Cds-Od) +92 Cds-Od(Cds-Cd)(Cds-Cd) Cds-Od(Cds-Cds)(Cds-Cds) +93 Cds-Od(Cds-Cds)(Cds-Cds) -30.9 14.6 5.46 6.32 7.17 7.88 9 9.77 9.77 0.3 0.15 0.15 CO-CdCd Estimate BOZZELLI !!!WARNING! Cp1500 value taken as Cp1000 +94 Cds-Od(Cds-Cdd)(Cds-Cds) Cds-Od(Cds-Cdd-Cd)(Cds-Cds) +95 Cds-Od(Cds-Cdd-Od)(Cds-Cds) Cds-Od(Cds-Cdd-Od)Cs +96 Cds-Od(Cds-Cdd-Cd)(Cds-Cds) Cds-Od(Cds-Cds)(Cds-Cds) +97 Cds-Od(Cds-Cdd)(Cds-Cdd) Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Cd) +98 Cds-Od(Cds-Cdd-Od)(Cds-Cdd-Od) Cds-Od(Cds-Cds)(Cds-Cds) +99 Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Od) Cds-Od(Cds-Cdd-Od)(Cds-Cds) +100 Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cds-Od(Cds-Cds)(Cds-Cds) +101 Cds-OdCtCs Cds-Od(Cds-Cds)Cs +102 Cds-OdCtCds Cds-OdCt(Cds-Cds) +103 Cds-OdCt(Cds-Od) Cds-Od(Cds-Cds)(Cds-Od) +104 Cds-OdCt(Cds-Cd) Cds-OdCt(Cds-Cds) +105 Cds-OdCt(Cds-Cds) Cds-Od(Cds-Cds)(Cds-Cds) +106 Cds-OdCt(Cds-Cdd) Cds-OdCt(Cds-Cdd-Cd) +107 Cds-OdCt(Cds-Cdd-Od) Cds-Od(Cds-Cdd-Od)(Cds-Cds) +108 Cds-OdCt(Cds-Cdd-Cd) Cds-OdCt(Cds-Cds) +109 Cds-OdCtCt Cds-Od(Cds-Cds)(Cds-Cds) +110 Cds-OdCbCs Cds-Od(Cds-Cds)Cs +111 Cds-OdCbCds Cds-OdCb(Cds-Cds) +112 Cds-OdCb(Cds-Od) Cds-Od(Cds-Cds)(Cds-Od) +113 Cds-OdCb(Cds-Cd) Cds-OdCb(Cds-Cds) +114 Cds-OdCb(Cds-Cds) Cds-Od(Cds-Cds)(Cds-Cds) +115 Cds-OdCb(Cds-Cdd) Cds-OdCb(Cds-Cdd-Cd) +116 Cds-OdCb(Cds-Cdd-Od) Cds-Od(Cds-Cdd-Od)(Cds-Cds) +117 Cds-OdCb(Cds-Cdd-Cd) Cds-OdCb(Cds-Cds) +118 Cds-OdCbCt Cds-OdCt(Cds-Cds) +119 Cds-OdCbCb Cds-Od(Cds-Cds)(Cds-Cds) +120 Cds-CdHH Cds-CdsHH +121 Cds-CdsHH 6.26 27.61 5.1 6.36 7.51 8.5 10.07 11.27 13.19 0.19 0.1 0.07 Cd-HH BENSON +122 Cds-CddHH Cds-(Cdd-Cd)HH +123 Cds-(Cdd-Od)HH -11.34 57.47 12.08 13.91 15.40 16.64 18.61 20.10 22.47 0.19 0.1 0.07 {CCO/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +124 Cds-(Cdd-Cd)HH Cds-CdsHH // Cd-CaHH +125 Cds-CdOsH Cds-CdsOsH +126 Cds-CdsOsH 2.03 6.2 4.75 6.46 7.64 8.35 9.1 9.56 10.46 0.19 0.1 0.07 "Cd-OH BOZZELLI Hf vin-oh RADOM + C/Cd/H, S&Cp LAY" +127 Cds-CddOsH Cds-(Cdd-Cd)OsH +128 Cds-(Cdd-Od)OsH 2.110 38.17 11.29 13.67 15.10 16.10 17.36 18.25 19.75 0.19 0.1 0.07 {CCO/O/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +129 Cds-(Cdd-Cd)OsH Cds-CdsOsH +130 Cds-CdOsOs Cds-CdsOsOs +131 Cds-CdsOsOs Cds-CdsCsCs +132 Cds-CddOsOs Cds-(Cdd-Cd)OsOs +133 Cds-(Cdd-Od)OsOs 2.403 13.42 11.56 15.58 17.69 18.67 18.78 18.40 18.01 0.19 0.1 0.07 {CCO/O2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +134 Cds-(Cdd-Cd)OsOs Cds-CdsOsOs +135 Cds-CdCH Cds-CdsCsH +136 Cds-CdsCsH 8.59 7.97 4.16 5.03 5.81 6.5 7.65 8.45 9.62 0.17 0.1 0.06 Cd-CsH BENSON +137 Cds-CdsCdsH Cds-Cds(Cds-Cds)H +138 Cds-Cds(Cds-Od)H 4.32 6.38 4.46 5.79 6.75 7.42 8.35 9.11 10.09 0.2 0.1 0.1 "Cd-COH BOZZELLI lit rev Jul91 S,Cp Cd/Cd/H" +139 Cds-Cds(Cds-Cd)H Cds-Cds(Cds-Cds)H +140 Cds-Cds(Cds-Cds)H 6.78 6.38 4.46 5.79 6.75 7.42 8.35 8.99 9.98 0.2 0.1 0.1 Cd-CdH BENSON +141 Cds-Cds(Cds-Cdd)H Cds-Cds(Cds-Cdd-Cd)H +142 Cds-Cds(Cds-Cdd-Od)H Cds-Cds(Cds-Cds)H +143 Cds-Cds(Cds-Cdd-Cd)H Cds-Cds(Cds-Cds)H +144 Cds-CdsCtH 6.78 6.38 4.46 5.79 6.75 7.42 8.35 8.99 9.98 0.2 0.1 0.1 Cd-CtH BENSON +145 Cds-CdsCbH 6.78 6.38 4.46 5.79 6.75 7.42 8.35 8.99 9.98 0.2 0.1 0.1 Cd-CbH BENSON +146 Cds-CddCsH Cds-(Cdd-Cd)CsH +147 Cds-(Cdd-Od)CsH -4.947 40.04 10.31 11.72 12.94 13.98 15.71 16.95 18.78 0.2 0.1 0.1 {CCO/H/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +148 Cds-(Cdd-Cd)CsH Cds-CdsCsH +149 Cds-CddCdsH Cds-(Cdd-Cd)(Cds-Cds)H +150 Cds-(Cdd-Od)(Cds-Od)H Cds-(Cdd-Od)CsH +151 Cds-(Cdd-Od)(Cds-Cd)H Cds-(Cdd-Od)(Cds-Cds)H +152 Cds-(Cdd-Od)(Cds-Cds)H Cds-(Cdd-Od)CsH +153 Cds-(Cdd-Od)(Cds-Cdd)H Cds-(Cdd-Od)(Cds-Cdd-Cd)H +154 Cds-(Cdd-Od)(Cds-Cdd-Od)H -4.998 39.06 10.55 12.41 13.82 14.91 16.51 17.62 19.24 0.2 0.1 0.1 {CCO/H/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +155 Cds-(Cdd-Od)(Cds-Cdd-Cd)H Cds-(Cdd-Od)(Cds-Cds)H +156 Cds-(Cdd-Cd)(Cds-Od)H Cds-Cds(Cds-Od)H +157 Cds-(Cdd-Cd)(Cds-Cd)H Cds-(Cdd-Cd)(Cds-Cds)H +158 Cds-(Cdd-Cd)(Cds-Cds)H Cds-Cds(Cds-Cds)H +159 Cds-(Cdd-Cd)(Cds-Cdd)H Cds-(Cdd-Cd)(Cds-Cdd-Cd)H +160 Cds-(Cdd-Cd)(Cds-Cdd-Od)H Cds-Cds(Cds-Cdd-Od)H +161 Cds-(Cdd-Cd)(Cds-Cdd-Cd)H Cds-(Cdd-Cd)(Cds-Cds)H +162 Cds-CddCtH Cds-(Cdd-Cd)CtH +163 Cds-(Cdd-Od)CtH Cds-(Cdd-Od)(Cds-Cds)H +164 Cds-(Cdd-Cd)CtH Cds-CdsCtH +165 Cds-CddCbH Cds-(Cdd-Cd)CbH +166 Cds-(Cdd-Od)CbH Cds-(Cdd-Od)(Cds-Cds)H +167 Cds-(Cdd-Cd)CbH Cds-CdsCbH +168 Cds-CdCO Cds-CdsCsOs +169 Cds-CdsCsOs 3.03 -12.32 3.59 4.56 5.04 5.3 5.84 6.07 6.16 0.2 0.1 0.1 Cd-OCs BOZZELLI-RADOM vin-oh and del (ccoh-ccohc) +170 Cds-CdsCdsOs Cds-Cds(Cds-Cds)Os +171 Cds-Cds(Cds-Od)Os 5.13 -14.6 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.2 0.1 0.1 Cd-OCO adj BENSON for RADOM c*coh +172 Cds-Cds(Cds-Cd)Os Cds-Cds(Cds-Cds)Os +173 Cds-Cds(Cds-Cds)Os 1.5 -14.4 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.2 0.1 0.1 Cd-OCd jwb need calc +174 Cds-Cds(Cds-Cdd)Os Cds-Cds(Cds-Cdd-Cd)Os +175 Cds-Cds(Cds-Cdd-Od)Os Cds-Cds(Cds-Cds)Os +176 Cds-Cds(Cds-Cdd-Cd)Os Cds-Cds(Cds-Cds)Os +177 Cds-CdsCtOs Cds-Cds(Cds-Cds)Os +178 Cds-CdsCbOs 1.5 -14.4 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.2 0.1 0.1 Cd-OCb jwb need calc +179 Cds-CddCsOs Cds-(Cdd-Cd)CsOs +180 Cds-(Cdd-Od)CsOs 3.273 18.58 10.91 12.65 13.59 14.22 15.00 15.48 16.28 0.2 0.1 0.1 {CCO/O/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +181 Cds-(Cdd-Cd)CsOs Cds-CdsCsOs +182 Cds-CddCdsOs Cds-(Cdd-Cd)(Cds-Cds)Os +183 Cds-(Cdd-Od)(Cds-Od)Os Cds-(Cdd-Od)CsOs +184 Cds-(Cdd-Od)(Cds-Cd)Os Cds-(Cdd-Od)(Cds-Cds)Os +185 Cds-(Cdd-Od)(Cds-Cds)Os Cds-(Cdd-Od)CsOs +186 Cds-(Cdd-Od)(Cds-Cdd)Os Cds-(Cdd-Od)(Cds-Cdd-Cd)Os +187 Cds-(Cdd-Od)(Cds-Cdd-Od)Os 1.607 17.73 11.01 12.97 14.17 14.97 15.80 16.26 16.88 0.2 0.1 0.1 {CCO/O/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +188 Cds-(Cdd-Od)(Cds-Cdd-Cd)Os Cds-(Cdd-Od)(Cds-Cds)Os +189 Cds-(Cdd-Cd)(Cds-Cd)Os Cds-(Cdd-Cd)(Cds-Cds)Os +190 Cds-(Cdd-Cd)(Cds-Cds)Os Cds-Cds(Cds-Cds)Os +191 Cds-(Cdd-Cd)(Cds-Cdd)Os Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os +192 Cds-(Cdd-Cd)(Cds-Cdd-Od)Os Cds-Cds(Cds-Cdd-Od)Os +193 Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os Cds-(Cdd-Cd)(Cds-Cds)Os +194 Cds-CddCtOs Cds-(Cdd-Cd)CtOs +195 Cds-(Cdd-Od)CtOs Cds-(Cdd-Od)(Cds-Cds)Os +196 Cds-(Cdd-Cd)CtOs Cds-CdsCtOs +197 Cds-CddCbOs Cds-(Cdd-Cd)CbOs +198 Cds-(Cdd-Od)CbOs Cds-(Cdd-Od)(Cds-Cds)Os +199 Cds-(Cdd-Cd)CbOs Cds-CdsCbOs +200 Cds-CdCC Cds-CdsCsCs +201 Cds-CdsCsCs 10.34 -12.7 4.1 4.61 4.99 5.26 5.8 6.08 6.36 0.24 0.12 0.1 Cd-CsCs BENSON +202 Cds-CdsCdsCs Cds-Cds(Cds-Cds)Cs +203 Cds-Cds(Cds-Od)Cs 7.50 -14.6 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.24 0.12 0.1 "Cd-COCs BENSON Hf, Cd/C/Cd =3D S,Cp" +204 Cds-Cds(Cds-Cd)Cs Cds-Cds(Cds-Cds)Cs +205 Cds-Cds(Cds-Cds)Cs 8.88 -14.6 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.24 0.12 0.1 Cd-CdCs BENSON +206 Cds-Cds(Cds-Cdd)Cs Cds-Cds(Cds-Cdd-Cd)Cs +207 Cds-Cds(Cds-Cdd-Od)Cs Cds-Cds(Cds-Cds)Cs +208 Cds-Cds(Cds-Cdd-Cd)Cs Cds-Cds(Cds-Cds)Cs +209 Cds-CdsCdsCds Cds-Cds(Cds-Cds)(Cds-Cds) +210 Cds-Cds(Cds-Od)(Cds-Od) Cds-CdsCsCs +211 Cds-Cds(Cds-Od)(Cds-Cd) Cds-Cds(Cds-Od)(Cds-Cds) +212 Cds-Cds(Cds-Od)(Cds-Cds) 4.60 -16.5 4.7 6.13 6.87 7.1 7.2 7.16 7.06 0.24 0.12 0.1 Cd-COCd from CD/CD2/ jwb est 6/97 +213 Cds-Cds(Cds-Od)(Cds-Cdd) Cds-Cds(Cds-Od)(Cds-Cdd-Cd) +214 Cds-Cds(Cds-Od)(Cds-Cdd-Od) Cds-Cds(Cds-Cdd-Od)Cs +215 Cds-Cds(Cds-Od)(Cds-Cdd-Cd) Cds-Cds(Cds-Od)(Cds-Cds) +216 Cds-Cds(Cds-Cd)(Cds-Cd) Cds-Cds(Cds-Cds)(Cds-Cds) +217 Cds-Cds(Cds-Cds)(Cds-Cds) 4.60 -15.67 1.9 2.69 3.5 4.28 5.57 6.21 7.37 0.24 0.12 0.1 "Cd-CdCd Hf=3D est S,Cp mopac nov99" +218 Cds-Cds(Cds-Cds)(Cds-Cdd) Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) +219 Cds-Cds(Cds-Cds)(Cds-Cdd-Od) Cds-Cds(Cds-Cdd-Od)Cs +220 Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) Cds-Cds(Cds-Cds)(Cds-Cds) +221 Cds-Cds(Cds-Cdd)(Cds-Cdd) Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd) +222 Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od) Cds-Cds(Cds-Cds)(Cds-Cds) +223 Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Cd) Cds-Cds(Cds-Cds)(Cds-Cdd-Od) +224 Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) +225 Cds-CdsCtCs 8.11 -13.02 3.5 3.88 4.88 4.18 4.86 5.4 6.01 0.24 0.12 0.1 Cd-CtCs RAMAN & GREEN JPCA 2002, 106, 11141-11149 +226 Cds-CdsCtCds Cds-Cds(Cds-Cds)Ct +227 Cds-CdsCt(Cds-Od) Cds-Cds(Cds-Od)(Cds-Cds) +228 Cds-CdsCt(Cds-Cd) Cds-Cds(Cds-Cds)Ct +229 Cds-Cds(Cds-Cds)Ct 7.54 -14.65 3.89 5.26 5.98 6.37 6.67 6.78 6.89 0.24 0.12 0.1 Cd-CtCd RAMAN & GREEN JPCA 2002, 106, 11141-11149 +230 Cds-Cds(Cds-Cdd)Ct Cds-Cds(Cds-Cdd-Cd)Ct +231 Cds-Cds(Cds-Cdd-Od)Ct Cds-Cds(Cds-Cds)(Cds-Cdd-Od) +232 Cds-Cds(Cds-Cdd-Cd)Ct Cds-Cds(Cds-Cds)Ct +233 Cds-CdsCtCt 8.81 -13.51 3.23 4.59 5.41 5.93 6.48 6.74 7.02 0.24 0.12 0.1 Cd-CtCt RAMAN & GREEN JPCA 2002, 106, 11141-11149 +234 Cds-CdsCbCs 8.64 -14.6 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.24 0.12 0.1 Cd-CbCs BENSON +235 Cds-CdsCbCds Cds-Cds(Cds-Cds)Cb +236 Cds-CdsCb(Cds-Od) Cds-Cds(Cds-Od)(Cds-Cds) +237 Cds-Cds(Cds-Cd)Cb Cds-Cds(Cds-Cds)Cb +238 Cds-Cds(Cds-Cds)Cb 7.18 -16.5 4.7 6.13 6.87 7.1 7.2 7.16 7.06 0.24 0.12 0.1 Cd-CbCd BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cd - Cd/Cs/Cs) +239 Cds-Cds(Cds-Cdd)Cb Cds-Cds(Cds-Cdd-Cd)Cb +240 Cds-Cds(Cds-Cdd-Od)Cb Cds-Cds(Cds-Cds)(Cds-Cdd-Od) +241 Cds-Cds(Cds-Cdd-Cd)Cb Cds-Cds(Cds-Cds)Cb +242 Cds-CdsCbCt 6.70 -17.04 2.22 3.14 4.54 4.11 5.06 5.79 6.71 0.24 0.12 0.1 "Cd-CbCt Hf=3D est S,Cp mopac nov99" +243 Cds-CdsCbCb 8.00 -16.5 4.7 6.13 6.87 7.1 7.2 7.16 7.06 0.24 0.12 0.1 Cd-CbCb BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cb - Cd/Cs/Cs) +244 Cds-CddCsCs Cds-(Cdd-Cd)CsCs +245 Cds-(Cdd-Od)CsCs -1.644 20.02 9.82 10.74 11.53 13.22 13.46 14.28 15.35 0.24 0.12 0.1 {CCO/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +246 Cds-(Cdd-Cd)CsCs Cds-CdsCsCs +247 Cds-CddCdsCs Cds-(Cdd-Cd)(Cds-Cds)Cs +248 Cds-(Cdd-Od)(Cds-Od)Cs Cds-(Cdd-Od)CsCs +249 Cds-(Cdd-Od)(Cds-Cd)Cs Cds-(Cdd-Od)(Cds-Cds)Cs +250 Cds-(Cdd-Od)(Cds-Cds)Cs Cds-(Cdd-Od)CsCs +251 Cds-(Cdd-Od)(Cds-Cdd)Cs Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs +252 Cds-(Cdd-Od)(Cds-Cdd-Od)Cs -2.070 19.65 10.10 11.24 12.12 12.84 14.00 14.75 15.72 0.24 0.12 0.1 {CCO/C/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +253 Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs Cds-(Cdd-Od)(Cds-Cds)Cs +254 Cds-(Cdd-Cd)(Cds-Cd)Cs Cds-(Cdd-Cd)(Cds-Cds)Cs +255 Cds-(Cdd-Cd)(Cds-Cds)Cs Cds-Cds(Cds-Cds)Cs +256 Cds-(Cdd-Cd)(Cds-Cdd)Cs Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs +257 Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs Cds-Cds(Cds-Cdd-Od)Cs +258 Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs Cds-(Cdd-Cd)(Cds-Cds)Cs +259 Cds-CddCdsCds Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) +260 Cds-(Cdd-Od)(Cds-Od)(Cds-Od) Cds-(Cdd-Od)CsCs +261 Cds-(Cdd-Od)(Cds-Cd)(Cds-Od) Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) +262 Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) Cds-(Cdd-Od)(Cds-Od)Cs +263 Cds-(Cdd-Od)(Cds-Cdd)(Cds-Od) Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od) +264 Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Od) Cds-(Cdd-Od)(Cds-Cdd-Od)Cs +265 Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od) Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) +266 Cds-(Cdd-Od)(Cds-Cd)(Cds-Cd) Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) +267 Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) Cds-(Cdd-Od)CsCs +268 Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cds) Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds) +269 Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) Cds-(Cdd-Od)(Cds-Cdd-Od)Cs +270 Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds) Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) +271 Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cdd) Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) +272 Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) +273 Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) +274 Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) +275 Cds-(Cdd-Cd)(Cds-Od)(Cds-Od) Cds-Cds(Cds-Od)(Cds-Od) +276 Cds-(Cdd-Cd)(Cds-Od)(Cds-Cd) Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds) +277 Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds) Cds-Cds(Cds-Od)(Cds-Cds) +278 Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd) Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd) +279 Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Od) Cds-Cds(Cds-Od)(Cds-Cdd-Od) +280 Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd) Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds) +281 Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd) Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) +282 Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) Cds-Cds(Cds-Cds)(Cds-Cds) +283 Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds) Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds) +284 Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds) Cds-Cds(Cds-Cds)(Cds-Cdd-Od) +285 Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds) Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) +286 Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd) Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) +287 Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Od) Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od) +288 Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds) +289 Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) +290 Cds-CddCtCs Cds-(Cdd-Cd)CtCs +291 Cds-(Cdd-Od)CtCs Cds-(Cdd-Od)(Cds-Cds)Cs +292 Cds-(Cdd-Cd)CtCs Cds-CdsCtCs +293 Cds-CddCtCds Cds-(Cdd-Cd)(Cds-Cds)Ct +294 Cds-(Cdd-Od)(Cds-Od)Ct Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) +295 Cds-(Cdd-Od)(Cds-Cd)Ct Cds-(Cdd-Od)(Cds-Cds)Ct +296 Cds-(Cdd-Od)(Cds-Cds)Ct Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) +297 Cds-(Cdd-Od)(Cds-Cdd)Ct Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct +298 Cds-(Cdd-Od)(Cds-Cdd-Od)Ct Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) +299 Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct Cds-(Cdd-Od)(Cds-Cds)Ct +300 Cds-(Cdd-Cd)(Cds-Cd)Ct Cds-(Cdd-Cd)(Cds-Cds)Ct +301 Cds-(Cdd-Cd)(Cds-Cds)Ct Cds-Cds(Cds-Cds)Ct +302 Cds-(Cdd-Cd)(Cds-Cdd)Ct Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct +303 Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct Cds-Cds(Cds-Cdd-Od)Ct +304 Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct Cds-(Cdd-Cd)(Cds-Cds)Ct +305 Cds-CddCtCt Cds-(Cdd-Cd)CtCt +306 Cds-(Cdd-Od)CtCt Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) +307 Cds-(Cdd-Cd)CtCt Cds-CdsCtCt +308 Cds-CddCbCs Cds-(Cdd-Cd)CbCs +309 Cds-(Cdd-Od)CbCs Cds-(Cdd-Od)(Cds-Cds)Cs +310 Cds-(Cdd-Cd)CbCs Cds-CdsCbCs +311 Cds-CddCbCds Cds-(Cdd-Cd)(Cds-Cds)Cb +312 Cds-(Cdd-Od)(Cds-Od)Cb Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) +313 Cds-(Cdd-Od)(Cds-Cd)Cb Cds-(Cdd-Od)(Cds-Cds)Cb +314 Cds-(Cdd-Od)(Cds-Cds)Cb Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) +315 Cds-(Cdd-Od)(Cds-Cdd)Cb Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb +316 Cds-(Cdd-Od)(Cds-Cdd-Od)Cb Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) +317 Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb Cds-(Cdd-Od)(Cds-Cds)Cb +318 Cds-(Cdd-Cd)(Cds-Cd)Cb Cds-(Cdd-Cd)(Cds-Cds)Cb +319 Cds-(Cdd-Cd)(Cds-Cds)Cb Cds-Cds(Cds-Cds)Cb +320 Cds-(Cdd-Cd)(Cds-Cdd)Cb Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb +321 Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb Cds-Cds(Cds-Cdd-Od)Cb +322 Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb Cds-(Cdd-Cd)(Cds-Cds)Cb +323 Cds-CddCbCt Cds-(Cdd-Cd)CbCt +324 Cds-(Cdd-Od)CbCt Cds-(Cdd-Od)(Cds-Cds)Ct +325 Cds-(Cdd-Cd)CbCt Cds-CdsCbCt +326 Cds-CddCbCb Cds-(Cdd-Cd)CbCb +327 Cds-(Cdd-Od)CbCb Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) +328 Cds-(Cdd-Cd)CbCb Cds-CdsCbCb +329 Cs Cs-CsCsCsCs +330 Cs-HHHH -17.90 49.41 8.43 9.84 11.14 12.41 15.00 17.25 20.63 0.1 0.05 0.06 CHEMKIN DATABASE S(group) = S(CH4) + Rln(12) +331 Cs-CHHH Cs-CsHHH +332 Cs-CsHHH -10.20 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.12 0.08 0.08 Cs-CsHHH BENSON +333 Cs-CdsHHH Cs-(Cds-Cds)HHH +334 Cs-(Cds-Od)HHH -10.08 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.08 0.04 0.04 Cs-COHHH BENSON: Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/Cd/H3) +335 Cs-(Cds-Cd)HHH Cs-(Cds-Cds)HHH +336 Cs-(Cds-Cds)HHH -10.20 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.08 0.04 0.04 Cs-CdHHH BENSON (Assigned Cs-CsHHH) +337 Cs-(Cds-Cdd)HHH Cs-(Cds-Cdd-Cd)HHH +338 Cs-(Cds-Cdd-Od)HHH -10.08 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.08 0.04 0.04 "{CCO/C/H3} RAMAN & GREEN JPCA 2002, 106, 7937-7949, assigened same value as Cs-CsHHH" +339 Cs-(Cds-Cdd-Cd)HHH Cs-(Cds-Cds)HHH +340 Cs-CtHHH -10.20 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.15 0.08 0.08 Cs-CtHHH BENSON (Assigned Cs-CsHHH) +341 Cs-CbHHH -10.20 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.18 0.14 0.1 Cs-CbHHH BENSON (Assigned Cs-CsHHH) +342 Cs-OsHHH -10.10 30.41 6.19 7.84 9.4 10.79 13.03 14.77 17.58 0.2 0.1 0.1 Cs-OHHH BENSON +343 Cs-OsOsHH -15.23 9.42 5.5 6.95 8.25 9.35 11.07 12.34 12.34 0.2 0.1 0.1 "Cs-OOHH PEDLEY Hf, BOZZELLI C/C2/H2 !!!WARNING! Cp1500 value taken as Cp1000" +344 Cs-OsOsOsH -21.23 -12.07 4.54 6 7.17 8.05 9.31 10.05 10.05 0.2 0.1 0.1 "Cs-OOOH BOZZELLI del C/C2/O - C/C3/O, series !!!WARNING! Cp1500 value taken as Cp1000" +345 Cs-CCHH Cs-CsCsHH +346 Cs-CsCsHH -4.93 9.42 5.5 6.95 8.25 9.35 11.07 12.34 14.25 0.05 0.13 0.04 Cs-CsCsHH BENSON +347 Cs-CdsCsHH Cs-(Cds-Cds)CsHH +348 Cs-(Cds-Od)CsHH -5.2 9.6 6.2 7.7 8.7 9.5 11.1 12.2 14.07 0.16 0.1 0.1 Cs-COCsHH BENSON Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/C/Cd/H2) +349 Cs-(Cds-Cd)CsHH Cs-(Cds-Cds)CsHH +350 Cs-(Cds-Cds)CsHH -4.76 9.8 5.12 6.86 8.32 9.49 11.22 12.48 14.36 0.16 0.1 0.1 Cs-CdCsHH BENSON +351 Cs-(Cds-Cdd)CsHH Cs-(Cds-Cdd-Cd)CsHH +352 Cs-(Cds-Cdd-Od)CsHH -5.723 9.37 5.35 6.83 8.25 9.45 11.19 12.46 14.34 0.16 0.1 0.1 {C/C/H2/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +353 Cs-(Cds-Cdd-Cd)CsHH Cs-(Cds-Cds)CsHH +354 Cs-CdsCdsHH Cs-(Cds-Cds)(Cds-Cds)HH +355 Cs-(Cds-Od)(Cds-Od)HH -7.6 5.82 5.03 7.44 9.16 10.49 12.17 13.57 13.57 0.16 0.1 0.1 "Cs-COCOHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000" +356 Cs-(Cds-Od)(Cds-Cd)HH Cs-(Cds-Od)(Cds-Cds)HH +357 Cs-(Cds-Od)(Cds-Cds)HH -3.8 6.31 4.75 7.11 8.92 10.32 12.16 13.61 13.61 0.16 0.1 0.1 "Cs-COCdHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000" +358 Cs-(Cds-Od)(Cds-Cdd)HH Cs-(Cds-Od)(Cds-Cdd-Cd)HH +359 Cs-(Cds-Od)(Cds-Cdd-Od)HH Cs-(Cds-Cdd-Od)CsHH +360 Cs-(Cds-Od)(Cds-Cdd-Cd)HH Cs-(Cds-Od)(Cds-Cds)HH +361 Cs-(Cds-Cd)(Cds-Cd)HH Cs-(Cds-Cds)(Cds-Cds)HH +362 Cs-(Cds-Cds)(Cds-Cds)HH -4.29 10.2 4.7 6.8 8.4 9.6 11.3 12.6 14.4 0.16 0.1 0.1 Cs-CdCdHH BENSON +363 Cs-(Cds-Cdd)(Cds-Cds)HH Cs-(Cds-Cdd-Cd)(Cds-Cds)HH +364 Cs-(Cds-Cdd-Od)(Cds-Cds)HH Cs-(Cds-Cdd-Od)CsHH +365 Cs-(Cds-Cdd-Cd)(Cds-Cds)HH Cs-(Cds-Cds)(Cds-Cds)HH +366 Cs-(Cds-Cdd)(Cds-Cdd)HH Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH +367 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)HH -5.301 7.18 6.68 8.28 9.58 10.61 12.04 13.13 14.87 0.16 0.1 0.1 {C/H2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +368 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)HH Cs-(Cds-Cdd-Od)(Cds-Cds)HH +369 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH Cs-(Cds-Cds)(Cds-Cds)HH +370 Cs-CtCsHH -4.73 10.3 4.95 6.56 7.93 9.08 10.86 12.19 14.2 0.28 0.07 0.08 Cs-CtCsHH BENSON +371 Cs-CtCdsHH Cs-(Cds-Cds)CtHH +372 Cs-(Cds-Od)CtHH -5.4 7.68 3.85 6.22 8.01 9.43 11.29 12.76 12.76 0.28 0.07 0.08 "Cs-COCtHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000" +373 Cs-(Cds-Cd)CtHH Cs-(Cds-Cds)CtHH +374 Cs-(Cds-Cds)CtHH -3.49 9.31 4.4 6.33 7.9 9.16 10.93 12.29 13.43 0.28 0.07 0.08 Cs-CtCdHH RAMAN & GREEN JPCA 2002, 106, 11141-11149 +375 Cs-(Cds-Cdd)CtHH Cs-(Cds-Cdd-Cd)CtHH +376 Cs-(Cds-Cdd-Od)CtHH Cs-(Cds-Cdd-Od)(Cds-Cds)HH +377 Cs-(Cds-Cdd-Cd)CtHH Cs-(Cds-Cds)CtHH +378 Cs-CtCtHH -0.82 10.04 4 6.07 7.71 9.03 10.88 12.3 12.48 0.28 0.07 0.08 Cs-CtCtHH RAMAN & GREEN JPCA 2002, 106, 11141-11149 +379 Cs-CbCsHH -4.86 9.34 5.84 7.61 8.98 10.01 11.49 12.54 13.76 0.2 0.19 0.1 Cs-CbCsHH BENSON +380 Cs-CbCdsHH Cs-(Cds-Cds)CbHH +381 Cs-(Cds-Od)CbHH -5.4 5.89 5.38 7.59 9.25 10.51 12.19 13.52 13.52 0.2 0.19 0.1 "Cs-COCbHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000" +382 Cs-(Cds-Cd)CbHH Cs-(Cds-Cds)CbHH +383 Cs-(Cds-Cds)CbHH -4.29 2 4.51 6.76 8.61 10.01 11.97 13.4 15.47 0.2 0.19 0.2 "Cs-CbCdHH Hf=Stein S,Cp=3D mopac nov99" +384 Cs-(Cds-Cdd)CbHH Cs-(Cds-Cdd-Cd)CbHH +385 Cs-(Cds-Cdd-Od)CbHH Cs-(Cds-Cdd-Od)(Cds-Cds)HH +386 Cs-(Cds-Cdd-Cd)CbHH Cs-(Cds-Cds)CbHH +387 Cs-CbCtHH -4.29 9.84 4.28 6.43 8.16 9.5 11.36 12.74 13.7 0.28 0.07 0.08 "Cs-CbCtHH Hf=Stein S,Cp=3D mopac nov99" +388 Cs-CbCbHH -4.29 8.07 5.67 7.7 9.31 10.52 12.21 13.47 15.11 0.2 0.19 0.2 "Cs-CbCbHH Hf=3Dbsn/Cs/Cd2/H2 S,Cp=3D mopac nov99" +389 Cs-CCCH Cs-CsCsCsH +390 Cs-CsCsCsH -1.9 -12.07 4.54 6 7.17 8.05 9.31 10.05 11.17 0.15 0.07 0.07 Cs-CsCsCsH BENSON +391 Cs-CdsCsCsH Cs-(Cds-Cds)CsCsH +392 Cs-(Cds-Od)CsCsH -1.7 -11.7 4.16 5.91 7.34 8.19 9.46 10.19 10.19 0.27 0.15 0.13 "Cs-COCsCsH BOZZELLI - BENSON Hf, S, -C/C2Cd/H =3D Cp !!!WARNING! Cp1500 value taken as Cp1000" +393 Cs-(Cds-Cd)CsCsH Cs-(Cds-Cds)CsCsH +394 Cs-(Cds-Cds)CsCsH -1.48 -11.69 4.16 5.91 7.34 8.19 9.46 10.19 11.28 0.27 0.15 0.13 Cs-CdCsCsH BENSON +395 Cs-(Cds-Cdd)CsCsH Cs-(Cds-Cdd-Cd)CsCsH +396 Cs-(Cds-Cdd-Od)CsCsH -3.634 -12.31 4.96 6.35 7.61 8.54 9.65 10.35 11.19 0.27 0.15 0.13 {C/C2/CCO/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +397 Cs-(Cds-Cdd-Cd)CsCsH -1.48 -11.69 4.16 5.91 7.34 8.19 9.46 10.19 11.28 0.27 0.15 0.13 Cs-CdCsCsH BENSON +398 Cs-CtCsCsH -1.72 -11.19 3.99 5.61 6.85 7.78 9.1 9.9 11.12 0.27 0.15 0.13 Cs-CtCsCsH BENSON +399 Cs-CbCsCsH -0.98 -12.15 4.88 6.66 7.9 8.75 9.73 10.25 10.68 0.27 0.15 0.13 Cs-CbCsCsH BENSON +400 Cs-CdsCdsCsH Cs-(Cds-Cds)(Cds-Cds)CsH +401 Cs-(Cds-Od)(Cds-Od)CsH Cs-CsCsCsH +402 Cs-(Cds-Od)(Cds-Cd)CsH Cs-(Cds-Od)(Cds-Cds)CsH +403 Cs-(Cds-Od)(Cds-Cds)CsH Cs-(Cds-Od)CsCsH +404 Cs-(Cds-Od)(Cds-Cdd)CsH Cs-(Cds-Od)(Cds-Cdd-Cd)CsH +405 Cs-(Cds-Od)(Cds-Cdd-Od)CsH Cs-(Cds-Cdd-Od)CsCsH +406 Cs-(Cds-Od)(Cds-Cdd-Cd)CsH Cs-(Cds-Od)(Cds-Cds)CsH +407 Cs-(Cds-Cd)(Cds-Cd)CsH Cs-(Cds-Cds)(Cds-Cds)CsH +408 Cs-(Cds-Cds)(Cds-Cds)CsH -1.1 -13.03 5.28 6.54 7.67 8.48 9.45 10.18 11.24 0.27 0.15 0.13 Cs-CdCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149 +409 Cs-(Cds-Cdd)(Cds-Cds)CsH Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH +410 Cs-(Cds-Cdd-Od)(Cds-Cds)CsH Cs-(Cds-Cdd-Od)CsCsH +411 Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH Cs-(Cds-Cds)(Cds-Cds)CsH +412 Cs-(Cds-Cdd)(Cds-Cdd)CsH Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH +413 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH -3.714 -14.12 6.33 7.96 9.13 9.91 10.7 11.19 11.81 0.27 0.15 0.13 {C/C/H/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +414 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsH Cs-(Cds-Cdd-Od)(Cds-Cds)CsH +415 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH Cs-(Cds-Cds)(Cds-Cds)CsH +416 Cs-CtCdsCsH Cs-(Cds-Cds)CtCsH +417 Cs-(Cds-Od)CtCsH Cs-(Cds-Od)(Cds-Cds)CsH +418 Cs-(Cds-Cd)CtCsH Cs-(Cds-Cds)CtCsH +419 Cs-(Cds-Cds)CtCsH -6.9 -13.48 5.55 7.21 8.39 9.17 10 10.61 10.51 0.27 0.15 0.13 Cs-CtCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149 +420 Cs-(Cds-Cdd)CtCsH Cs-(Cds-Cdd-Cd)CtCsH +421 Cs-(Cds-Cdd-Od)CtCsH Cs-(Cds-Cdd-Od)(Cds-Cds)CsH +422 Cs-(Cds-Cdd-Cd)CtCsH Cs-(Cds-Cds)CtCsH +423 Cs-CbCdsCsH Cs-(Cds-Cds)CbCsH +424 Cs-(Cds-Od)CbCsH Cs-(Cds-Od)(Cds-Cds)CsH +425 Cs-(Cds-Cd)CbCsH Cs-(Cds-Cds)CbCsH +426 Cs-(Cds-Cds)CbCsH -1.56 -11.77 4.5 6.57 8.07 8.89 9.88 10.39 10.79 0.27 0.15 0.13 Cs-CbCdCsH BOZZELLI =3D Cs/Cs2/Cd/H + (Cs/Cs2/Cb/H - Cs/Cs3/H) +427 Cs-(Cds-Cdd)CbCsH Cs-(Cds-Cdd-Cd)CbCsH +428 Cs-(Cds-Cdd-Od)CbCsH Cs-(Cds-Cdd-Od)(Cds-Cds)CsH +429 Cs-(Cds-Cdd-Cd)CbCsH Cs-(Cds-Cds)CbCsH +430 Cs-CtCtCsH 1.72 -11.61 3.27 5.32 6.9 8.03 9.33 10.21 9.38 0.27 0.15 0.13 Cs-CtCtCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149 +431 Cs-CbCtCsH -1.55 -11.65 4.33 6.27 7.58 8.48 9.52 10.1 10.63 0.27 0.15 0.13 Cs-CbCtCsH BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Ct/H - Cs/Cs3/H) +432 Cs-CbCbCsH -1.06 -12.23 5.22 7.32 8.63 8.45 10.15 10.45 10.89 0.27 0.15 0.13 Cs-CbCbCsCs BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Cb/H - Cs/Cs3/H) +433 Cs-CdsCdsCdsH Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H +434 Cs-(Cds-Od)(Cds-Od)(Cds-Od)H Cs-CsCsCsH +435 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)H Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H +436 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H Cs-(Cds-Od)(Cds-Od)CsH +437 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)H Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H +438 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)H Cs-(Cds-Cdd-Od)CsCsH +439 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H +440 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)H Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H +441 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H Cs-(Cds-Od)CsCsH +442 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)H Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H +443 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H Cs-(Cds-Od)(Cds-Cdd-Od)CsH +444 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H +445 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)H Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H +446 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH +447 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H +448 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H +449 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H +450 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H 0.41 -11.82 4.51 5.96 7.13 7.98 9.06 9.9 11.23 0.27 0.15 0.13 Cs-CdCdCdH RAMAN & GREEN JPC 2002 +451 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H +452 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H Cs-(Cds-Cdd-Od)CsCsH +453 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H +454 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H +455 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH +456 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H +457 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H +458 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H +459 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H +460 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H +461 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H +462 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H +463 Cs-CtCdsCdsH Cs-(Cds-Cds)(Cds-Cds)CtH +464 Cs-(Cds-Od)(Cds-Od)CtH Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H +465 Cs-(Cds-Od)(Cds-Cd)CtH Cs-(Cds-Od)(Cds-Cds)CtH +466 Cs-(Cds-Od)(Cds-Cds)CtH Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H +467 Cs-(Cds-Od)(Cds-Cdd)CtH Cs-(Cds-Od)(Cds-Cdd-Cd)CtH +468 Cs-(Cds-Od)(Cds-Cdd-Od)CtH Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H +469 Cs-(Cds-Od)(Cds-Cdd-Cd)CtH Cs-(Cds-Od)(Cds-Cds)CtH +470 Cs-(Cds-Cd)(Cds-Cd)CtH Cs-(Cds-Cds)(Cds-Cds)CtH +471 Cs-(Cds-Cds)(Cds-Cds)CtH 1.88 -13.75 6.68 7.85 8.62 9.16 9.81 10.42 10.49 0.27 0.15 0.13 Cs-CtCdCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149 +472 Cs-(Cds-Cdd)(Cds-Cds)CtH Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH +473 Cs-(Cds-Cdd-Od)(Cds-Cds)CtH Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H +474 Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH Cs-(Cds-Cds)(Cds-Cds)CtH +475 Cs-(Cds-Cdd)(Cds-Cdd)CtH Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH +476 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtH Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H +477 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtH Cs-(Cds-Cdd-Od)(Cds-Cds)CtH +478 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH Cs-(Cds-Cds)(Cds-Cds)CtH +479 Cs-CbCdsCdsH Cs-(Cds-Cds)(Cds-Cds)CbH +480 Cs-(Cds-Od)(Cds-Od)CbH Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H +481 Cs-(Cds-Od)(Cds-Cd)CbH Cs-(Cds-Od)(Cds-Cds)CbH +482 Cs-(Cds-Od)(Cds-Cds)CbH Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H +483 Cs-(Cds-Od)(Cds-Cdd)CbH Cs-(Cds-Od)(Cds-Cdd-Cd)CbH +484 Cs-(Cds-Od)(Cds-Cdd-Od)CbH Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H +485 Cs-(Cds-Od)(Cds-Cdd-Cd)CbH Cs-(Cds-Od)(Cds-Cds)CbH +486 Cs-(Cds-Cd)(Cds-Cd)CbH Cs-(Cds-Cds)(Cds-Cds)CbH +487 Cs-(Cds-Cds)(Cds-Cds)CbH -1.39 -11.39 4.12 6.51 8.24 9 10.03 10.53 10.89 0.27 0.15 0.13 Cs-CbCdCdH BOZZELLI =3D Cs/Cs/Cd2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H) +488 Cs-(Cds-Cdd)(Cds-Cds)CbH Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH +489 Cs-(Cds-Cdd-Od)(Cds-Cds)CbH Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H +490 Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH Cs-(Cds-Cds)(Cds-Cds)CbH +491 Cs-(Cds-Cdd)(Cds-Cdd)CbH Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH +492 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbH Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H +493 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbH Cs-(Cds-Cdd-Od)(Cds-Cds)CbH +494 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH Cs-(Cds-Cds)(Cds-Cds)CbH +495 Cs-CtCtCdsH Cs-CtCt(Cds-Cds)H +496 Cs-CtCt(Cds-Od)H Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H +497 Cs-CtCt(Cds-Cd)H Cs-CtCt(Cds-Cds)H +498 Cs-CtCt(Cds-Cds)H 4.73 -11.46 3.58 5.68 7.11 8.12 9.27 10.13 9.44 0.27 0.15 0.13 Cs-CtCtCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149 +499 Cs-CtCt(Cds-Cdd)H Cs-CtCt(Cds-Cdd-Cd)H +500 Cs-CtCt(Cds-Cdd-Od)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H +501 Cs-CtCt(Cds-Cdd-Cd)H Cs-CtCt(Cds-Cds)H +502 Cs-CbCtCdsH Cs-CbCt(Cds-Cds)H +503 Cs-CbCt(Cds-Od)H Cs-(Cds-Od)(Cds-Cds)CtH +504 Cs-CbCt(Cds-Cd)H Cs-CbCt(Cds-Cds)H +505 Cs-CbCt(Cds-Cds)H Cs-(Cds-Cds)(Cds-Cds)CtH +506 Cs-CbCt(Cds-Cdd)H Cs-CbCt(Cds-Cdd-Cd)H +507 Cs-CbCt(Cds-Cdd-Od)H Cs-(Cds-Cdd-Od)(Cds-Cds)CtH +508 Cs-CbCt(Cds-Cdd-Cd)H Cs-CbCt(Cds-Cds)H +509 Cs-CbCbCdsH Cs-CbCb(Cds-Cds)H +510 Cs-CbCb(Cds-Od)H Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H +511 Cs-CbCb(Cds-Cds)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H +512 Cs-CbCb(Cds-Cdd)H Cs-CbCb(Cds-Cdd-Cd)H +513 Cs-CbCb(Cds-Cdd-Od)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H +514 Cs-CbCb(Cds-Cdd-Cd)H Cs-CbCb(Cds-Cds)H +515 Cs-CtCtCtH 10.11 -10.46 3.03 5.27 6.78 7.88 9.14 10.08 8.47 0.27 0.15 0.13 Cs-CtCtCtH RAMAN & GREEN JPCA 2002, 106, 11141-11149 +516 Cs-CbCtCtH Cs-CtCt(Cds-Cds)H +517 Cs-CbCbCtH Cs-(Cds-Cds)(Cds-Cds)CtH +518 Cs-CbCbCbH -0.34 -12.31 5.56 7.98 9.36 10.15 10.57 10.65 9.7 0.27 0.15 0.13 Cs-CbCbCbH BOZZELLI =3D Cs/Cs/Cb2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H) +519 Cs-CCCC Cs-CsCsCsCs +520 Cs-CsCsCsCs 0.5 -35.1 4.37 6.13 7.36 8.12 8.77 8.76 8.12 0.27 0.15 0.13 Cs-CsCsCsCs BENSON +521 Cs-CdsCsCsCs Cs-(Cds-Cds)CsCsCs +522 Cs-(Cds-Od)CsCsCs 1.4 -34.72 3.99 6.04 7.43 8.26 8.92 8.96 8.23 0.27 0.15 0.13 "Cs-COCsCsCs Hf BENSON S,Cp =3D C/Cd/C3" +523 Cs-(Cds-Cd)CsCsCs Cs-(Cds-Cds)CsCsCs +524 Cs-(Cds-Cds)CsCsCs 1.68 -34.72 3.99 6.04 7.43 8.26 8.92 8.96 8.23 0.27 0.15 0.13 Cs-CdCsCsCs BENSON +525 Cs-(Cds-Cdd)CsCsCs Cs-(Cds-Cdd-Cd)CsCsCs +526 Cs-(Cds-Cdd-Od)CsCsCs -2.896 -34.87 4.48 6.06 7.31 8.07 8.59 8.66 8.29 0.27 0.15 0.13 {C/C3/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +527 Cs-(Cds-Cdd-Cd)CsCsCs Cs-(Cds-Cds)CsCsCs +528 Cs-CtCsCsCs 2.81 -35.18 4.37 6.79 8.09 8.78 9.19 8.96 7.63 0.27 0.15 0.13 Cs-CtCsCsCs BENSON +529 Cs-CbCsCsCs 2.81 -35.18 4.37 6.79 8.09 8.78 9.19 8.96 7.63 0.26 0.13 0.13 Cs-CbCsCsCs BENSON +530 Cs-CdsCdsCsCs Cs-(Cds-Cds)(Cds-Cds)CsCs +531 Cs-(Cds-Od)(Cds-Od)CsCs Cs-CsCsCsCs +532 Cs-(Cds-Od)(Cds-Cd)CsCs Cs-(Cds-Od)(Cds-Cds)CsCs +533 Cs-(Cds-Od)(Cds-Cds)CsCs Cs-(Cds-Od)CsCsCs +534 Cs-(Cds-Od)(Cds-Cdd)CsCs Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs +535 Cs-(Cds-Od)(Cds-Cdd-Od)CsCs Cs-(Cds-Cdd-Od)CsCsCs +536 Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs Cs-(Cds-Od)(Cds-Cds)CsCs +537 Cs-(Cds-Cd)(Cds-Cd)CsCs Cs-(Cds-Cds)(Cds-Cds)CsCs +538 Cs-(Cds-Cds)(Cds-Cds)CsCs 1.68 -34.72 3.99 6.04 7.43 8.26 8.92 8.96 8.23 0.26 0.13 0.13 Cs-CdCdCsCs BENSON +539 Cs-(Cds-Cdd)(Cds-Cds)CsCs Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs +540 Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs Cs-(Cds-Cdd-Od)CsCsCs +541 Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs Cs-(Cds-Cds)(Cds-Cds)CsCs +542 Cs-(Cds-Cdd)(Cds-Cdd)CsCs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs +543 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs -2.987 -36.46 6.73 8.10 9.02 9.53 9.66 9.52 8.93 0.26 0.13 0.13 {C/C2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +544 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsCs Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs +545 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs Cs-(Cds-Cds)(Cds-Cds)CsCs +546 Cs-CtCdsCsCs Cs-(Cds-Cds)CtCsCs +547 Cs-(Cds-Od)CtCsCs Cs-(Cds-Od)(Cds-Cds)CsCs +548 Cs-(Cds-Cd)CtCsCs Cs-(Cds-Cds)CtCsCs +549 Cs-(Cds-Cds)CtCsCs 2.99 -34.8 3.99 6.7 8.16 8.92 9.34 9.16 7.14 0.26 0.13 0.13 Cs-CtCdCsCs BOZZELLI =3D Cs/Cs3/Cd + (Cs/Cs3/Ct - Cs/Cs4) +550 Cs-(Cds-Cdd)CtCsCs Cs-(Cds-Cdd-Cd)CtCsCs +551 Cs-(Cds-Cdd-Od)CtCsCs Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs +552 Cs-(Cds-Cdd-Cd)CtCsCs Cs-(Cds-Cds)CtCsCs +553 Cs-CbCdsCsCs Cs-(Cds-Cds)CbCsCs +554 Cs-(Cds-Od)CbCsCs Cs-(Cds-Od)(Cds-Cds)CsCs +555 Cs-(Cds-Cd)CbCsCs Cs-(Cds-Cds)CbCsCs +556 Cs-(Cds-Cds)CbCsCs 2.99 -34.8 3.99 6.7 8.16 8.92 9.34 9.16 7.14 0.26 0.13 0.13 Cs-CbCdCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Cd - Cs/Cs4) +557 Cs-(Cds-Cdd)CbCsCs Cs-(Cds-Cdd-Cd)CbCsCs +558 Cs-(Cds-Cdd-Od)CbCsCs Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs +559 Cs-(Cds-Cdd-Cd)CbCsCs Cs-(Cds-Cds)CbCsCs +560 Cs-CtCtCsCs 1.16 -35.26 3.57 5.98 7.51 8.37 9 9.02 8.34 0.26 0.13 0.13 Cs-CtCtCsCs BOZZELLI =3D Cs/Cs3/Ct + (Cs/Cs3/Ct - Cs/Cs4) +561 Cs-CbCtCsCs 1.16 -35.26 3.57 5.98 7.51 8.37 9 9.02 8.34 0.26 0.13 0.13 Cs-CbCtCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Ct - Cs/Cs4) +562 Cs-CbCbCsCs 1.16 -35.26 3.57 5.98 7.51 8.37 9 9.02 8.34 0.26 0.13 0.13 Cs-CbCbCsCs BENSON +563 Cs-CdsCdsCdsCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs +564 Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs Cs-CsCsCsCs +565 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs +566 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs Cs-(Cds-Od)(Cds-Od)CsCs +567 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cs Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs +568 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs Cs-(Cds-Cdd-Od)CsCsCs +569 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs +570 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs +571 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs Cs-(Cds-Od)CsCsCs +572 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cs Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs +573 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs Cs-(Cds-Od)(Cds-Cdd-Od)CsCs +574 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs +575 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cs Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs +576 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs +577 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs +578 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs // Would have same value as Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs +579 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs +580 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs 2.54 -33.96 3.32 5.86 7.57 8.54 9.22 9.36 8.45 0.26 0.13 0.13 Cs-CdCdCdCs BOZZELLI =3D Cs/Cs2/Cd2 + (Cs/Cs3/Cd - Cs/Cs4) +581 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs +582 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs Cs-(Cds-Cdd-Od)CsCsCs +583 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs +584 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs +585 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs +586 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs +587 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs +588 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs +589 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs +590 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs +591 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs +592 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs +593 Cs-CtCdsCdsCs Cs-(Cds-Cds)(Cds-Cds)CtCs +594 Cs-(Cds-Od)(Cds-Od)CtCs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs +595 Cs-(Cds-Od)(Cds-Cd)CtCs Cs-(Cds-Od)(Cds-Cds)CtCs +596 Cs-(Cds-Od)(Cds-Cds)CtCs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs +597 Cs-(Cds-Od)(Cds-Cdd)CtCs Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs +598 Cs-(Cds-Od)(Cds-Cdd-Od)CtCs Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs +599 Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs Cs-(Cds-Od)(Cds-Cds)CtCs +600 Cs-(Cds-Cd)(Cds-Cd)CtCs Cs-(Cds-Cds)(Cds-Cds)CtCs +601 Cs-(Cds-Cds)(Cds-Cds)CtCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs +602 Cs-(Cds-Cdd)(Cds-Cds)CtCs Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs +603 Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs +604 Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs Cs-(Cds-Cds)(Cds-Cds)CtCs +605 Cs-(Cds-Cdd)(Cds-Cdd)CtCs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs +606 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCs Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs +607 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCs Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs +608 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs Cs-(Cds-Cds)(Cds-Cds)CtCs +609 Cs-CbCdsCdsCs Cs-(Cds-Cds)(Cds-Cds)CbCs +610 Cs-(Cds-Od)(Cds-Od)CbCs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs +611 Cs-(Cds-Od)(Cds-Cd)CbCs Cs-(Cds-Od)(Cds-Cds)CbCs +612 Cs-(Cds-Od)(Cds-Cds)CbCs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs +613 Cs-(Cds-Od)(Cds-Cdd)CbCs Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs +614 Cs-(Cds-Od)(Cds-Cdd-Od)CbCs Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs +615 Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs Cs-(Cds-Od)(Cds-Cds)CbCs +616 Cs-(Cds-Cd)(Cds-Cd)CbCs Cs-(Cds-Cds)(Cds-Cds)CbCs +617 Cs-(Cds-Cds)(Cds-Cds)CbCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs +618 Cs-(Cds-Cdd)(Cds-Cds)CbCs Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs +619 Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs +620 Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs Cs-(Cds-Cds)(Cds-Cds)CbCs +621 Cs-(Cds-Cdd)(Cds-Cdd)CbCs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs +622 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCs Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs +623 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCs Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs +624 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs Cs-(Cds-Cds)(Cds-Cds)CbCs +625 Cs-CtCtCdsCs Cs-(Cds-Cds)CtCtCs +626 Cs-(Cds-Od)CtCtCs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs +627 Cs-(Cds-Cd)CtCtCs Cs-(Cds-Cds)CtCtCs +628 Cs-(Cds-Cds)CtCtCs 5.10 -34.88 3.99 7.36 8.89 9.58 9.76 9.16 7.25 0.26 0.13 0.13 Cs-CtCtCdCs BOZZELLI =3D Cs/Cd2/Cs2 + (Cs/Cs3/Ct - Cs/Cs4) +629 Cs-(Cds-Cdd)CtCtCs Cs-(Cds-Cdd-Cd)CtCtCs +630 Cs-(Cds-Cdd-Od)CtCtCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs +631 Cs-(Cds-Cdd-Cd)CtCtCs Cs-(Cds-Cds)CtCtCs +632 Cs-CbCtCdsCs Cs-(Cds-Cds)CbCtCs +633 Cs-(Cds-Od)CbCtCs Cs-(Cds-Od)(Cds-Cds)CtCs +634 Cs-(Cds-Cd)CbCtCs Cs-(Cds-Cds)CbCtCs +635 Cs-(Cds-Cds)CbCtCs 5.10 -34.88 3.99 7.36 8.89 9.58 9.76 9.16 7.25 0.26 0.13 0.13 Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4) +636 Cs-(Cds-Cdd)CbCtCs Cs-(Cds-Cdd-Cd)CbCtCs +637 Cs-(Cds-Cdd-Od)CbCtCs Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs +638 Cs-(Cds-Cdd-Cd)CbCtCs 5.10 -34.88 3.99 7.36 8.89 9.58 9.76 9.16 7.25 0.26 0.13 0.13 Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4) +639 Cs-CbCbCdsCs Cs-(Cds-Cds)CbCbCs +640 Cs-(Cds-Od)CbCbCs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs +641 Cs-(Cds-Cd)CbCbCs Cs-(Cds-Cds)CbCbCs +642 Cs-(Cds-Cds)CbCbCs 5.10 -34.88 3.99 7.36 8.89 9.58 9.76 9.16 7.25 0.26 0.13 0.13 Cs-CbCbCdCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cd - Cs/Cs4) +643 Cs-(Cds-Cdd)CbCbCs Cs-(Cds-Cdd-Cd)CbCbCs +644 Cs-(Cds-Cdd-Od)CbCbCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs +645 Cs-(Cds-Cdd-Cd)CbCbCs Cs-(Cds-Cds)CbCbCs +646 Cs-CtCtCtCs 6.23 -35.34 4.37 8.11 9.55 10.1 10.03 9.36 6.65 0.26 0.13 0.13 Cs-CtCtCtCs BOZZELLI =3D Cs/Cs2/Ct2 + (Cs/Cs3/Ct - Cs/Cs4) +647 Cs-CbCtCtCs 6.23 -35.34 4.37 8.11 9.55 10.1 10.03 9.36 6.65 0.26 0.13 0.13 Cs-CbCtCtCs BOZZELLI =3D Cs/Cs2/Cb/Ct + (Cs/Cs3/Ct - Cs/Cs4) +648 Cs-CbCbCtCs 6.43 -35.34 4.37 8.11 9.55 10.1 10.03 9.36 6.65 0.26 0.13 0.13 Cs-CbCbCtCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Ct - Cs/Cs4) +649 Cs-CbCbCbCs 6.23 -35.34 4.37 8.11 9.55 10.1 10.03 9.36 6.65 0.26 0.13 0.13 Cs-CbCbCbCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cb - Cs/Cs4) +650 Cs-CdsCdsCdsCds Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +651 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Od) Cs-CsCsCsCs +652 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cd) Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) +653 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs +654 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd) Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd) +655 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)CsCsCs +656 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) +657 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)(Cds-Cd) Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) +658 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) Cs-(Cds-Od)(Cds-Od)CsCs +659 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cds) Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds) +660 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs +661 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds) Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) +662 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) +663 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs +664 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) +665 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) +666 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)(Cds-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) +667 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) Cs-(Cds-Od)CsCsCs +668 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) +669 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) Cs-(Cds-Od)(Cds-Cdd-Od)CsCs +670 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) +671 Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) +672 Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs +673 Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +674 Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) +675 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) +676 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs +677 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) +678 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +679 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) // Would have same value as Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) +680 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +681 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) Cs-CsCsCsCs +682 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) +683 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)CsCsCs +684 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) // Would have same value as Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +685 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) +686 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs +687 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +688 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) // Would have same value as Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +689 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) +690 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs +691 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) +692 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +693 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +694 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) +695 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +696 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) +697 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) +698 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +699 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +700 Cs-CtCdsCdsCds Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct +701 Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) +702 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct +703 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) +704 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct +705 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) +706 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct +707 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct +708 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) +709 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Ct Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct +710 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +711 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct +712 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Ct Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct +713 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) +714 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct +715 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct +716 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct +717 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +718 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct +719 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +720 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct +721 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct +722 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) +723 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct +724 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct +725 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct +726 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) +727 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct +728 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct +729 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct +730 Cs-CbCdsCdsCds Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb +731 Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) +732 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb +733 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) +734 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb +735 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) +736 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb +737 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb +738 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) +739 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cb Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb +740 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +741 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb +742 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cb Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb +743 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) +744 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb +745 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb +746 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb +747 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +748 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb +749 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +750 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb +751 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb +752 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) +753 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb +754 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb +755 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb +756 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) +757 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb +758 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb +759 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb +760 Cs-CtCtCdsCds Cs-(Cds-Cds)(Cds-Cds)CtCt +761 Cs-(Cds-Od)(Cds-Od)CtCt Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) +762 Cs-(Cds-Od)(Cds-Cd)CtCt Cs-(Cds-Od)(Cds-Cds)CtCt +763 Cs-(Cds-Od)(Cds-Cds)CtCt Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) +764 Cs-(Cds-Od)(Cds-Cdd)CtCt Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt +765 Cs-(Cds-Od)(Cds-Cdd-Od)CtCt Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +766 Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt Cs-(Cds-Od)(Cds-Cds)CtCt +767 Cs-(Cds-Cd)(Cds-Cd)CtCt Cs-(Cds-Cds)(Cds-Cds)CtCt +768 Cs-(Cds-Cds)(Cds-Cds)CtCt 5.48 -34.5 3.61 7.3 8.97 9.69 9.84 9.42 7.36 0.26 0.13 0.13 Cs-CtCtCdCd BOZZELLI =3D Cs/Cs/Cd/Ct2 + (Cs/Cs3/Cd - Cs/Cs4) +769 Cs-(Cds-Cdd)(Cds-Cds)CtCt Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt +770 Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +771 Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt Cs-(Cds-Cds)(Cds-Cds)CtCt // Would have same value as Cs-(Cds-Cds)(Cds-Cds)CtCt +772 Cs-(Cds-Cdd)(Cds-Cdd)CtCt Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt +773 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) +774 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCt Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt +775 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt Cs-(Cds-Cds)(Cds-Cds)CtCt +776 Cs-CbCtCdsCds Cs-(Cds-Cds)(Cds-Cds)CbCt +777 Cs-(Cds-Od)(Cds-Od)CbCt Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct +778 Cs-(Cds-Od)(Cds-Cd)CbCt Cs-(Cds-Od)(Cds-Cds)CbCt +779 Cs-(Cds-Od)(Cds-Cds)CbCt Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct +780 Cs-(Cds-Od)(Cds-Cdd)CbCt Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt +781 Cs-(Cds-Od)(Cds-Cdd-Od)CbCt Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct +782 Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt Cs-(Cds-Od)(Cds-Cds)CbCt +783 Cs-(Cds-Cd)(Cds-Cd)CbCt Cs-(Cds-Cds)(Cds-Cds)CbCt +784 Cs-(Cds-Cds)(Cds-Cds)CbCt 5.48 -34.5 3.61 7.3 8.97 9.69 9.84 9.42 7.36 0.26 0.13 0.13 Cs-CbCtCdCd BOZZELLI =3D Cs/Cs/Cb/Cd2 + (Cs/Cs3/Ct - Cs/Cs4) +785 Cs-(Cds-Cdd)(Cds-Cds)CbCt Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt +786 Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct +787 Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt Cs-(Cds-Cds)(Cds-Cds)CbCt +788 Cs-(Cds-Cdd)(Cds-Cdd)CbCt Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt +789 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCt Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct +790 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCt Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt +791 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt Cs-(Cds-Cds)(Cds-Cds)CbCt +792 Cs-CbCbCdsCds Cs-(Cds-Cds)(Cds-Cds)CbCb +793 Cs-(Cds-Od)(Cds-Od)CbCb Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) +794 Cs-(Cds-Od)(Cds-Cd)CbCb Cs-(Cds-Od)(Cds-Cds)CbCb +795 Cs-(Cds-Od)(Cds-Cds)CbCb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) +796 Cs-(Cds-Od)(Cds-Cdd)CbCb Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb +797 Cs-(Cds-Od)(Cds-Cdd-Od)CbCb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +798 Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb Cs-(Cds-Od)(Cds-Cds)CbCb +799 Cs-(Cds-Cd)(Cds-Cd)CbCb Cs-(Cds-Cds)(Cds-Cds)CbCb +800 Cs-(Cds-Cds)(Cds-Cds)CbCb 5.48 -34.5 3.61 7.3 8.97 9.69 9.84 9.42 7.36 0.26 0.13 0.13 Cs-CbCbCdCd BOZZELLI =3D Cs/Cs/Cb2/Cd + (Cs/Cs3/Cd - Cs/Cs4) +801 Cs-(Cds-Cdd)(Cds-Cds)CbCb Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb +802 Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +803 Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb Cs-(Cds-Cds)(Cds-Cds)CbCb +804 Cs-(Cds-Cdd)(Cds-Cdd)CbCb Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb +805 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) +806 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCb Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb +807 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb Cs-(Cds-Cds)(Cds-Cds)CbCb +808 Cs-CtCtCtCds Cs-(Cds-Cds)CtCtCt +809 Cs-(Cds-Od)CtCtCt Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) +810 Cs-(Cds-Cds)CtCtCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +811 Cs-(Cds-Cdd)CtCtCt Cs-(Cds-Cdd-Cd)CtCtCt +812 Cs-(Cds-Cdd-Od)CtCtCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +813 Cs-(Cds-Cdd-Cd)CtCtCt Cs-(Cds-Cds)CtCtCt // Would have same value as Cs-(Cds-Cds)CtCtCt +814 Cs-CbCtCtCds Cs-(Cds-Cds)CbCtCt +815 Cs-(Cds-Od)CbCtCt Cs-(Cds-Od)(Cds-Cds)CtCt +816 Cs-(Cds-Cd)CbCtCt Cs-(Cds-Cds)CbCtCt +817 Cs-(Cds-Cds)CbCtCt Cs-(Cds-Cds)(Cds-Cds)CtCt +818 Cs-(Cds-Cdd)CbCtCt Cs-(Cds-Cdd-Cd)CbCtCt +819 Cs-(Cds-Cdd-Od)CbCtCt Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt +820 Cs-(Cds-Cdd-Cd)CbCtCt Cs-(Cds-Cds)CbCtCt +821 Cs-CbCbCtCds Cs-(Cds-Cds)CbCbCt +822 Cs-(Cds-Od)CbCbCt Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct +823 Cs-(Cds-Cd)CbCbCt Cs-(Cds-Cds)CbCbCt +824 Cs-(Cds-Cds)CbCbCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct +825 Cs-(Cds-Cdd)CbCbCt Cs-(Cds-Cdd-Cd)CbCbCt +826 Cs-(Cds-Cdd-Od)CbCbCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct +827 Cs-(Cds-Cdd-Cd)CbCbCt Cs-(Cds-Cds)CbCbCt +828 Cs-CbCbCbCds Cs-(Cds-Cds)CbCbCb +829 Cs-(Cds-Od)CbCbCb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) +830 Cs-(Cds-Cd)CbCbCb Cs-(Cds-Cds)CbCbCb +831 Cs-(Cds-Cds)CbCbCb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +832 Cs-(Cds-Cdd)CbCbCb Cs-(Cds-Cdd-Cd)CbCbCb +833 Cs-(Cds-Cdd-Od)CbCbCb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) +834 Cs-(Cds-Cdd-Cd)CbCbCb Cs-(Cds-Cds)CbCbCb +835 Cs-CtCtCtCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +836 Cs-CbCtCtCt Cs-(Cds-Cds)CtCtCt +837 Cs-CbCbCtCt Cs-(Cds-Cds)(Cds-Cds)CtCt +838 Cs-CbCbCbCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct +839 Cs-CbCbCbCb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) +840 Cs-CCCOs Cs-CsCsCsOs +841 Cs-CsCsCsOs -6.6 -33.56 4.33 6.19 7.25 7.7 8.2 8.24 8.24 0.4 0.2 0.2 Cs-OCsCsCs BENSON !!!WARNING! Cp1500 value taken as Cp1000 +842 Cs-CdsCsCsOs Cs-(Cds-Cds)CsCsOs +843 Cs-(Cds-Od)CsCsOs -3.6 -34.72 3.99 6.04 7.43 8.26 8.92 8.96 8.23 0.4 0.2 0.2 "Cs-OCOCsCs Hf BENSON S,Cp =3D C/Cd/C3" +844 Cs-(Cds-Cd)CsCsOs Cs-(Cds-Cds)CsCsOs +845 Cs-(Cds-Cds)CsCsOs -6.6 -32.56 4.63 6.79 7.95 8.4 8.8 8.44 8.44 0.4 0.2 0.2 "Cs-OCdCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000" +846 Cs-(Cds-Cdd)CsCsOs Cs-(Cds-Cdd-Cd)CsCsOs +847 Cs-(Cds-Cdd-Od)CsCsOs -9.725 -36.50 8.39 9.66 10.03 10.07 9.64 9.26 8.74 0.4 0.2 0.2 {C/CCO/O/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +848 Cs-(Cds-Cdd-Cd)CsCsOs Cs-(Cds-Cds)CsCsOs +849 Cs-OsCtCsCs Cs-(Cds-Cds)CsCsOs +850 Cs-CbCsCsOs -6.6 -32.56 4.63 6.79 7.95 8.4 8.8 8.44 8.44 0.4 0.2 0.2 "Cs-OCbCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000" +851 Cs-CdsCdsCsOs Cs-(Cds-Cds)(Cds-Cds)CsOs +852 Cs-(Cds-Od)(Cds-Od)CsOs Cs-CsCsCsOs +853 Cs-(Cds-Od)(Cds-Cd)CsOs Cs-(Cds-Od)(Cds-Cds)CsOs +854 Cs-(Cds-Od)(Cds-Cds)CsOs Cs-(Cds-Od)CsCsOs +855 Cs-(Cds-Od)(Cds-Cdd)CsOs Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs +856 Cs-(Cds-Od)(Cds-Cdd-Od)CsOs Cs-(Cds-Cdd-Od)CsCsOs +857 Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs Cs-(Cds-Od)(Cds-Cds)CsOs +858 Cs-(Cds-Cd)(Cds-Cd)CsOs Cs-(Cds-Cds)(Cds-Cds)CsOs +859 Cs-(Cds-Cds)(Cds-Cds)CsOs -8.01 -34.34 3.61 5.98 7.51 8.37 9 9.02 8.34 0.4 0.2 0.2 "Cs-OCdCdCs Hf jwb 697 S,Cp from C/Cd2/C2" +860 Cs-(Cds-Cdd)(Cds-Cds)CsOs Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs +861 Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs Cs-(Cds-Cdd-Od)CsCsOs +862 Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs Cs-(Cds-Cds)(Cds-Cds)CsOs +863 Cs-(Cds-Cdd)(Cds-Cdd)CsOs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs +864 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs Cs-(Cds-Cds)(Cds-Cds)CsOs +865 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsOs Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs +866 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs Cs-(Cds-Cds)(Cds-Cds)CsOs +867 Cs-CtCdsCsOs Cs-(Cds-Cds)CtCsOs +868 Cs-(Cds-Od)CtCsOs Cs-(Cds-Od)(Cds-Cds)CsOs +869 Cs-(Cds-Cd)CtCsOs Cs-(Cds-Cds)CtCsOs +870 Cs-(Cds-Cds)CtCsOs Cs-(Cds-Cds)(Cds-Cds)CsOs +871 Cs-(Cds-Cdd)CtCsOs Cs-(Cds-Cdd-Cd)CtCsOs +872 Cs-(Cds-Cdd-Od)CtCsOs Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs +873 Cs-(Cds-Cdd-Cd)CtCsOs Cs-(Cds-Cds)CtCsOs +874 Cs-CbCdsCsOs Cs-(Cds-Cds)CbCsOs +875 Cs-(Cds-Od)CbCsOs Cs-(Cds-Od)(Cds-Cds)CsOs +876 Cs-(Cds-Cd)CbCsOs Cs-(Cds-Cds)CbCsOs +877 Cs-(Cds-Cds)CbCsOs Cs-(Cds-Cds)(Cds-Cds)CsOs +878 Cs-(Cds-Cdd)CbCsOs Cs-(Cds-Cdd-Cd)CbCsOs +879 Cs-(Cds-Cdd-Od)CbCsOs Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs +880 Cs-(Cds-Cdd-Cd)CbCsOs Cs-(Cds-Cds)CbCsOs +881 Cs-CtCtCsOs Cs-(Cds-Cds)(Cds-Cds)CsOs +882 Cs-CbCtCsOs Cs-(Cds-Cds)CtCsOs +883 Cs-CbCbCsOs Cs-(Cds-Cds)(Cds-Cds)CsOs +884 Cs-CdsCdsCdsOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +885 Cs-(Cds-Od)(Cds-Od)(Cds-Od)Os Cs-CsCsCsOs +886 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Os Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os +887 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os Cs-(Cds-Od)(Cds-Od)CsOs +888 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Os Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os +889 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Os Cs-(Cds-Cdd-Od)CsCsOs +890 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os +891 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Os Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os +892 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os Cs-(Cds-Od)CsCsOs +893 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Os Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os +894 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os Cs-(Cds-Od)(Cds-Cdd-Od)CsOs +895 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os +896 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Os Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os +897 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs +898 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os +899 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os +900 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +901 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os Cs-CsCsCsOs +902 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os +903 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os Cs-(Cds-Cdd-Od)CsCsOs +904 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +905 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Os Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os +906 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs +907 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os +908 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +909 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Os Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os +910 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +911 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os +912 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os +913 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +914 Cs-CtCdsCdsOs Cs-(Cds-Cds)(Cds-Cds)CtOs +915 Cs-(Cds-Od)(Cds-Od)CtOs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os +916 Cs-(Cds-Od)(Cds-Cd)CtOs Cs-(Cds-Od)(Cds-Cds)CtOs +917 Cs-(Cds-Od)(Cds-Cds)CtOs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os +918 Cs-(Cds-Od)(Cds-Cdd)CtOs Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs +919 Cs-(Cds-Od)(Cds-Cdd-Od)CtOs Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os +920 Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs Cs-(Cds-Od)(Cds-Cds)CtOs +921 Cs-(Cds-Cd)(Cds-Cd)CtOs Cs-(Cds-Cds)(Cds-Cds)CtOs +922 Cs-(Cds-Cds)(Cds-Cds)CtOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +923 Cs-(Cds-Cdd)(Cds-Cds)CtOs Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs +924 Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os +925 Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs Cs-(Cds-Cds)(Cds-Cds)CtOs +926 Cs-(Cds-Cdd)(Cds-Cdd)CtOs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs +927 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtOs Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os +928 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtOs Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs +929 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs Cs-(Cds-Cds)(Cds-Cds)CtOs +930 Cs-CbCdsCdsOs Cs-(Cds-Cds)(Cds-Cds)CbOs +931 Cs-(Cds-Od)(Cds-Od)CbOs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os +932 Cs-(Cds-Od)(Cds-Cd)CbOs Cs-(Cds-Od)(Cds-Cds)CbOs +933 Cs-(Cds-Od)(Cds-Cds)CbOs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os +934 Cs-(Cds-Od)(Cds-Cdd)CbOs Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs +935 Cs-(Cds-Od)(Cds-Cdd-Od)CbOs Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os +936 Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs Cs-(Cds-Od)(Cds-Cds)CbOs +937 Cs-(Cds-Cd)(Cds-Cd)CbOs Cs-(Cds-Cds)(Cds-Cds)CbOs +938 Cs-(Cds-Cds)(Cds-Cds)CbOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +939 Cs-(Cds-Cdd)(Cds-Cds)CbOs Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs +940 Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os +941 Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs Cs-(Cds-Cds)(Cds-Cds)CbOs +942 Cs-(Cds-Cdd)(Cds-Cdd)CbOs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs +943 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbOs Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os +944 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbOs Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs +945 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs Cs-(Cds-Cds)(Cds-Cds)CbOs +946 Cs-CtCtCdsOs Cs-(Cds-Cds)CtCtOs +947 Cs-(Cds-Od)CtCtOs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os +948 Cs-(Cds-Cd)CtCtOs Cs-(Cds-Cds)CtCtOs +949 Cs-(Cds-Cds)CtCtOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +950 Cs-(Cds-Cdd)CtCtOs Cs-(Cds-Cdd-Cd)CtCtOs +951 Cs-(Cds-Cdd-Od)CtCtOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os +952 Cs-(Cds-Cdd-Cd)CtCtOs Cs-(Cds-Cds)CtCtOs +953 Cs-CbCtCdsOs Cs-(Cds-Cds)CbCtOs +954 Cs-(Cds-Od)CbCtOs Cs-(Cds-Od)(Cds-Cds)CtOs +955 Cs-(Cds-Cd)CbCtOs Cs-(Cds-Cds)CbCtOs +956 Cs-(Cds-Cds)CbCtOs Cs-(Cds-Cds)(Cds-Cds)CtOs +957 Cs-(Cds-Cdd)CbCtOs Cs-(Cds-Cdd-Cd)CbCtOs +958 Cs-(Cds-Cdd-Od)CbCtOs Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs +959 Cs-(Cds-Cdd-Cd)CbCtOs Cs-(Cds-Cds)CbCtOs +960 Cs-CbCbCdsOs Cs-(Cds-Cds)CbCbOs +961 Cs-(Cds-Od)CbCbOs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os +962 Cs-(Cds-Cd)CbCbOs Cs-(Cds-Cds)CbCbOs +963 Cs-(Cds-Cds)CbCbOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +964 Cs-(Cds-Cdd)CbCbOs Cs-(Cds-Cdd-Cd)CbCbOs +965 Cs-(Cds-Cdd-Od)CbCbOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os +966 Cs-(Cds-Cdd-Cd)CbCbOs Cs-(Cds-Cds)CbCbOs +967 Cs-CtCtCtOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +968 Cs-CbCtCtOs Cs-(Cds-Cds)CtCtOs +969 Cs-CbCbCtOs Cs-(Cds-Cds)(Cds-Cds)CtOs +970 Cs-CbCbCbOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os +971 Cs-CCOsOs Cs-CsCsOsOs +972 Cs-CsCsOsOs -9.77 -33.18 3.8 6.09 7.3 7.78 8.24 8.24 8.24 0.4 0.2 0.2 Cs-OOCsCs BOZZELLI =3D C/C3/O - (C/C2/H2 - C/C/H2/O) !!!WARNING! Cp1500 value taken as Cp1000 +973 Cs-CdsCsOsOs Cs-(Cds-Cds)CsOsOs +974 Cs-(Cds-Od)CsOsOs Cs-CsCsOsOs +975 Cs-(Cds-Cd)CsOsOs Cs-(Cds-Cds)CsOsOs +976 Cs-(Cds-Cds)CsOsOs Cs-CsCsOsOs +977 Cs-(Cds-Cdd)CsOsOs Cs-(Cds-Cdd-Cd)CsOsOs +978 Cs-(Cds-Cdd-Od)CsOsOs Cs-(Cds-Cds)CsOsOs +979 Cs-(Cds-Cdd-Cd)CsOsOs Cs-(Cds-Cds)CsOsOs +980 Cs-CdsCdsOsOs Cs-(Cds-Cds)(Cds-Cds)OsOs +981 Cs-(Cds-Od)(Cds-Od)OsOs Cs-CsCsOsOs +982 Cs-(Cds-Od)(Cds-Cd)OsOs Cs-(Cds-Od)(Cds-Cds)OsOs +983 Cs-(Cds-Od)(Cds-Cds)OsOs Cs-(Cds-Od)CsOsOs +984 Cs-(Cds-Od)(Cds-Cdd)OsOs Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs +985 Cs-(Cds-Od)(Cds-Cdd-Od)OsOs Cs-(Cds-Cdd-Od)CsOsOs +986 Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs Cs-(Cds-Od)(Cds-Cds)OsOs +987 Cs-(Cds-Cd)(Cds-Cd)OsOs Cs-(Cds-Cds)(Cds-Cds)OsOs +988 Cs-(Cds-Cds)(Cds-Cds)OsOs Cs-CsCsOsOs +989 Cs-(Cds-Cdd)(Cds-Cds)OsOs Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs +990 Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs Cs-(Cds-Cdd-Od)CsOsOs +991 Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs Cs-(Cds-Cds)(Cds-Cds)OsOs +992 Cs-(Cds-Cdd)(Cds-Cdd)OsOs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs +993 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsOs Cs-(Cds-Cds)(Cds-Cds)OsOs +994 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsOs Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs +995 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs Cs-(Cds-Cds)(Cds-Cds)OsOs +996 Cs-CtCsOsOs Cs-(Cds-Cds)CsOsOs +997 Cs-CtCdsOsOs Cs-(Cds-Cds)CtOsOs +998 Cs-(Cds-Od)CtOsOs Cs-(Cds-Od)(Cds-Cds)OsOs +999 Cs-(Cds-Cd)CtOsOs Cs-(Cds-Cds)CtOsOs +1000 Cs-(Cds-Cds)CtOsOs Cs-(Cds-Cds)(Cds-Cds)OsOs +1001 Cs-(Cds-Cdd)CtOsOs Cs-(Cds-Cdd-Cd)CtOsOs +1002 Cs-(Cds-Cdd-Od)CtOsOs Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs +1003 Cs-(Cds-Cdd-Cd)CtOsOs Cs-(Cds-Cds)CtOsOs +1004 Cs-CtCtOsOs Cs-(Cds-Cds)(Cds-Cds)OsOs +1005 Cs-CbCsOsOs Cs-(Cds-Cds)CsOsOs +1006 Cs-CbCdsOsOs Cs-(Cds-Cds)CbOsOs +1007 Cs-(Cds-Od)CbOsOs Cs-(Cds-Od)(Cds-Cds)OsOs +1008 Cs-(Cds-Cd)CbOsOs Cs-(Cds-Cds)CbOsOs +1009 Cs-(Cds-Cds)CbOsOs Cs-(Cds-Cds)(Cds-Cds)OsOs +1010 Cs-(Cds-Cdd)CbOsOs Cs-(Cds-Cdd-Cd)CbOsOs +1011 Cs-(Cds-Cdd-Od)CbOsOs Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs +1012 Cs-(Cds-Cdd-Cd)CbOsOs Cs-(Cds-Cds)CbOsOs +1013 Cs-CbCtOsOs Cs-(Cds-Cds)CtOsOs +1014 Cs-CbCbOsOs Cs-(Cds-Cds)(Cds-Cds)OsOs +1015 Cs-COsOsOs Cs-CsOsOsOs +1016 Cs-CsOsOsOs -19 -33.56 4.33 6.19 7.25 7.7 8.2 8.24 8.24 0.4 0.2 0.2 Cs-OOOCs BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000 +1017 Cs-CdsOsOsOs Cs-(Cds-Cds)OsOsOs +1018 Cs-(Cds-Od)OsOsOs Cs-CsOsOsOs +1019 Cs-(Cds-Cd)OsOsOs Cs-(Cds-Cds)OsOsOs +1020 Cs-(Cds-Cds)OsOsOs Cs-CsOsOsOs +1021 Cs-(Cds-Cdd)OsOsOs Cs-(Cds-Cdd-Cd)OsOsOs +1022 Cs-(Cds-Cdd-Od)OsOsOs Cs-(Cds-Cds)OsOsOs +1023 Cs-(Cds-Cdd-Cd)OsOsOs Cs-(Cds-Cds)OsOsOs +1024 Cs-CtOsOsOs Cs-(Cds-Cds)OsOsOs +1025 Cs-CbOsOsOs Cs-(Cds-Cds)OsOsOs +1026 Cs-OsOsOsOs -23 -35.56 4.33 6.13 7.25 7.7 8.2 8.24 8.24 0.4 0.2 0.2 Cs-OOOO BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000 +1027 Cs-COsOsH Cs-CsOsOsH +1028 Cs-CsOsOsH -16 -12.07 5.25 7.1 8.81 9.55 10.31 11.05 11.05 0.24 0.12 0.12 "Cs-OOCsH BENSON Hf, BOZZELLI C/C3/H - C/C2/O/H !!!WARNING! Cp1500 value taken as Cp1000" +1029 Cs-CdsOsOsH Cs-(Cds-Cds)OsOsH +1030 Cs-(Cds-Od)OsOsH Cs-CsOsOsH +1031 Cs-(Cds-Cd)OsOsH Cs-(Cds-Cds)OsOsH +1032 Cs-(Cds-Cds)OsOsH Cs-CsOsOsH +1033 Cs-(Cds-Cdd)OsOsH Cs-(Cds-Cdd-Cd)OsOsH +1034 Cs-(Cds-Cdd-Od)OsOsH Cs-(Cds-Cds)OsOsH +1035 Cs-(Cds-Cdd-Cd)OsOsH Cs-(Cds-Cds)OsOsH +1036 Cs-CtOsOsH Cs-(Cds-Cds)OsOsH +1037 Cs-CbOsOsH Cs-(Cds-Cds)OsOsH +1038 Cs-CCOsH Cs-CsCsOsH +1039 Cs-CsCsOsH -7.2 -11 4.8 6.64 8.1 8.73 9.81 10.4 11.51 0.24 0.12 0.12 Cs-OCsCs BENSON: Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/C2Cd/H) +1040 Cs-CdsCsOsH Cs-(Cds-Cds)CsOsH +1041 Cs-(Cds-Od)CsOsH -6.0 -11.1 4.47 6.82 8.45 9.17 10.24 10.8 11.02 0.24 0.12 0.12 Cs-OCOCsH BOZZELLI +1042 Cs-(Cds-Cd)CsOsH Cs-(Cds-Cds)CsOsH +1043 Cs-(Cds-Cds)CsOsH -6.0 -11.1 4.47 6.82 8.45 9.17 10.24 10.8 11.02 0.24 0.12 0.12 Cs-OCdCsH BOZZELLI +1044 Cs-(Cds-Cdd)CsOsH Cs-(Cds-Cdd-Cd)CsOsH +1045 Cs-(Cds-Cdd-Od)CsOsH -8.370 -13.04 7.20 8.49 9.33 9.92 10.5 10.92 11.71 0.24 0.12 0.12 {C/CCO/O/C/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +1046 Cs-(Cds-Cdd-Cd)CsOsH Cs-(Cds-Cds)CsOsH +1047 Cs-CdsCdsOsH Cs-(Cds-Cds)(Cds-Cds)OsH +1048 Cs-(Cds-Od)(Cds-Od)OsH Cs-CsCsOsH +1049 Cs-(Cds-Od)(Cds-Cd)OsH Cs-(Cds-Od)(Cds-Cds)OsH +1050 Cs-(Cds-Od)(Cds-Cds)OsH Cs-(Cds-Od)CsOsH +1051 Cs-(Cds-Od)(Cds-Cdd)OsH Cs-(Cds-Od)(Cds-Cdd-Cd)OsH +1052 Cs-(Cds-Od)(Cds-Cdd-Od)OsH Cs-(Cds-Cdd-Od)CsOsH +1053 Cs-(Cds-Od)(Cds-Cdd-Cd)OsH Cs-(Cds-Od)(Cds-Cds)OsH +1054 Cs-(Cds-Cd)(Cds-Cd)OsH Cs-(Cds-Cds)(Cds-Cds)OsH +1055 Cs-(Cds-Cds)(Cds-Cds)OsH -6.67 -10.42 4.21 6.6 8.26 9.05 10.23 10.86 11.04 0.24 0.12 0.12 Cs-OCdCdH BOZZELLI +1056 Cs-(Cds-Cdd)(Cds-Cds)OsH Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH +1057 Cs-(Cds-Cdd-Od)(Cds-Cds)OsH Cs-(Cds-Cdd-Od)CsOsH +1058 Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH Cs-(Cds-Cds)(Cds-Cds)OsH +1059 Cs-(Cds-Cdd)(Cds-Cdd)OsH Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH +1060 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsH Cs-(Cds-Cds)(Cds-Cds)OsH +1061 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsH Cs-(Cds-Cdd-Od)(Cds-Cds)OsH +1062 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH Cs-(Cds-Cds)(Cds-Cds)OsH +1063 Cs-CtCsOsH Cs-(Cds-Cds)CsOsH +1064 Cs-CtCdsOsH Cs-(Cds-Cds)CtOsH +1065 Cs-(Cds-Od)CtOsH Cs-(Cds-Od)(Cds-Cds)OsH +1066 Cs-(Cds-Cd)CtOsH Cs-(Cds-Cds)CtOsH +1067 Cs-(Cds-Cds)CtOsH Cs-(Cds-Cds)(Cds-Cds)OsH +1068 Cs-(Cds-Cdd)CtOsH Cs-(Cds-Cdd-Cd)CtOsH +1069 Cs-(Cds-Cdd-Od)CtOsH Cs-(Cds-Cdd-Od)(Cds-Cds)OsH +1070 Cs-(Cds-Cdd-Cd)CtOsH Cs-(Cds-Cds)CtOsH +1071 Cs-CtCtOsH Cs-(Cds-Cds)(Cds-Cds)OsH +1072 Cs-CbCsOsH -6.0 -11.1 4.47 6.82 8.45 9.17 10.24 10.8 11.02 0.24 0.12 0.12 Cs-OCbCsH BOZZELLI =3D C/Cd/C/H/O Jul 91 +1073 Cs-CbCdsOsH Cs-(Cds-Cds)CbOsH +1074 Cs-(Cds-Od)CbOsH Cs-(Cds-Od)(Cds-Cds)OsH +1075 Cs-(Cds-Cd)CbOsH Cs-(Cds-Cds)CbOsH +1076 Cs-(Cds-Cds)CbOsH Cs-(Cds-Cds)(Cds-Cds)OsH +1077 Cs-(Cds-Cdd)CbOsH Cs-(Cds-Cdd-Cd)CbOsH +1078 Cs-(Cds-Cdd-Od)CbOsH Cs-(Cds-Cdd-Od)(Cds-Cds)OsH +1079 Cs-(Cds-Cdd-Cd)CbOsH Cs-(Cds-Cds)CbOsH +1080 Cs-CbCtOsH Cs-(Cds-Cds)CtOsH +1081 Cs-CbCbOsH Cs-(Cds-Cds)(Cds-Cds)OsH +1082 Cs-COsHH Cs-CsOsHH +1083 Cs-CsOsHH -8.1 9.8 4.99 6.85 8.3 9.43 11.11 12.33 12.33 0.2 0.1 0.1 Cs-OCsHH BENSON !!!WARNING! Cp1500 value taken as Cp1000 +1084 Cs-CdsOsHH Cs-(Cds-Cds)OsHH +1085 Cs-(Cds-Od)OsHH -5.28 10.17 2.95 6.74 8.53 9.8 11.61 12.65 14.4 0.2 0.1 0.1 Cs-OCOHH jwl 99 cdsQ cc*ocq +1086 Cs-(Cds-Cd)OsHH Cs-(Cds-Cds)OsHH +1087 Cs-(Cds-Cds)OsHH -6.76 9.8 5.12 6.86 8.32 9.49 11.22 12.48 14.4 0.2 0.1 0.1 Cs-OCdHH BOZZELLI Hf PEDLEY c*ccoh C/C/Cd/H2 +1088 Cs-(Cds-Cdd)OsHH Cs-(Cds-Cdd-Cd)OsHH +1089 Cs-(Cds-Cdd-Od)OsHH -8.680 8.43 7.15 8.67 9.75 10.65 11.93 12.97 14.86 0.2 0.1 0.1 {C/CCO/O/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 +1090 Cs-(Cds-Cdd-Cd)OsHH Cs-(Cds-Cds)OsHH +1091 Cs-CtOsHH -6.76 9.8 5.12 6.86 8.32 9.49 11.22 12.48 14.4 0.2 0.1 0.1 Cs-OCtHH BOZZELLI assigned C/Cd/H2/O +1092 Cs-CbOsHH Cs-(Cds-Cds)OsHH + +1093 O Os-CsCs +1094 Od Od-Cd +1095 Od-Cd 0 0 0 0 0 0 0 0 0 0 0 0 In this case the C is treated as the central atom +1096 Od-Od 0 25.19 3.5 3.61 3.72 3.825 4.035 4.175 4.36 0.001 0 0 "O2 Kee et al., SAND87-8215B, 1994", we cut it half to account for adding two single Od groups, also the symmetric number is considered too. S(group) = (S(o2) + Rln(sigma))/2 +// 1096 Od-Od 14.01 24.085 3.5 3.575 3.685 3.8 3.99 4.12 4.29 0 0 0 A. Vandeputte pipo's! (?) +1097 Os Os-(Cds-Cd)(Cds-Cd) +1098 Os-HH -57.8 46.51 8.03 8.19 8.42 8.68 9.26 9.86 11.26 0.01 0.002 0 O-HH WATER. !!!Using NIST value for H2O, S(group) = S(H2O) + Rln(2) +1099 Os-OsH -16.3 27.83 5.21 5.72 6.17 6.66 7.15 7.61 8.43 0.14 0.07 0.07 O-OH SANDIA 1/2*H2O2 +1100 Os-OsOs 8.85 9.4 2.2 3.64 4.2 4.34 4.62 4.9 4.9 0.16 0.1 0.1 O-OO LAY 1997=20 !!!WARNING! Cp1500 value taken as Cp1000 +1101 Os-CH Os-CsH +1102 Os-CtH -37.9 29.1 4.3 4.5 4.82 5.23 6.02 6.61 7.44 0.16 0.1 0.1 O-CtH BENSON (Assigned O-CsH) +1103 Os-CdsH Os-(Cds-Cd)H +1104 Os-(Cds-Od)H -58.1 24.5 3.8 5 5.8 6.3 7.2 7.8 7.8 0.16 0.1 0.1 O-COH !!!WARNING! Cp1500 value taken as Cp1000 +1105 Os-(Cds-Cd)H -37.9 29.1 4.3 4.5 4.82 5.23 6.02 6.61 7.44 0.16 0.1 0.1 O-CdH BENSON (Assigned O-CsH) +1106 Os-CsH -37.9 29.07 4.3 4.5 4.82 5.23 6.02 6.61 7.44 0.2 0.1 0.1 O-CsH BENSON +1107 Os-CbH -37.9 29.1 4.3 4.5 4.82 5.23 6.02 6.61 7.44 0.16 0.1 0.1 O-CbH BENSON (Assigned O-CsH) +1108 Os-OsC Os-OsCs +1109 Os-OsCt 7.0 10.8 3.9 4.31 4.6 4.84 5.32 5.8 5.8 0.3 0.15 0.15 "O-OCb Hf JWB plot S,Cp assigned O/O/Cd !!!WARNING! Cp1500 value taken as Cp1000" +1110 Os-OsCds Os-Os(Cds-Cd) +1111 Os-Os(Cds-Od) -23.22 9.11 3.53 5.02 5.79 6.08 6.54 6.49 6.49 0.3 0.15 0.15 O-OCO jwl cbsQ 99 cqcho=20 !!!WARNING! Cp1500 value taken as Cp1000 +1112 Os-Os(Cds-Cd) 1.64 10.12 3.5 3.87 3.95 4.15 4.73 4.89 4.89 0.3 0.15 0.15 "O-OCd WESTMORELAND S,Cp LAY'9405 !!!WARNING! Cp1500 value taken as Cp1000" +1113 Os-OsCs -5.40 8.54 3.9 4.31 4.6 4.84 5.32 5.8 5.8 0.3 0.15 0.15 O-OCs LAY 1997 !!!WARNING! Cp1500 value taken as Cp1000 +1114 Os-OsCb Os-Os(Cds-Cd) +1115 Os-CC Os-(Cds-Cd)(Cds-Cd) +1116 Os-CtCt Os-(Cds-Cd)(Cds-Cd) +1117 Os-CtCds Os-(Cds-Cd)(Cds-Cd) +1118 Os-Ct(Cds-Od) Os-(Cds-Cd)(Cds-Cd) +1119 Os-Ct(Cds-Cd) Os-(Cds-Cd)(Cds-Cd) +1120 Os-CtCs Os-Cs(Cds-Cd) +1121 Os-CtCb Os-(Cds-Cd)(Cds-Cd) +1122 Os-CdsCds Os-(Cds-Cd)(Cds-Cd) +1123 Os-(Cds-Od)(Cds-Od) -46.00 2.5 3.45 4.74 5.28 5.74 5.89 6.1 6.1 0.19 0.1 0.1 "O-COCO Hf BENSON S,Cp Mopac=3D" +1124 Os-(Cds-Od)(Cds-Cd) Os-(Cds-Cd)(Cds-Cd) +1125 Os-(Cds-Cd)(Cds-Cd) -19.61 10 3.4 3.7 3.7 3.8 4.4 4.6 4.8 0.19 0.1 0.1 O-CdCd BOZZELLI//sandeep has changes the value of H on 07/20/04 based on expt value of divinylether. +1126 Os-CdsCs Os-Cs(Cds-Cd) +1127 Os-Cs(Cds-Od) -42.19 8.4 3.91 4.31 4.6 4.84 5.32 5.8 5.8 0.19 0.1 0.1 "O-COCs BOZZELLI Jul91 S,Cp ABaldwin O/Cs/O !!!WARNING! Cp1500 value taken as Cp1000" +1128 Os-Cs(Cds-Cd) -23.73 9.7 3.91 4.31 4.6 4.84 5.32 5.8 5.8 0.19 0.1 0.1 O-CdCs Hf RADOM vin-oh S A.Baldwin O/Cs/O !!!WARNING! Cp1500 value taken as Cp1000 +1129 Os-CsCs -23.20 8.68 3.40 3.70 3.70 3.80 4.40 4.60 4.60 0.19 0.1 0.1 O-CsCs BENSON !!!WARNING! Cp1500 value taken as Cp1000 +1130 Os-CsCb -22.60 9.70 3.40 3.70 3.70 3.80 4.40 4.60 4.60 0.19 0.1 0.1 "O-CbCs REID, PRAUSNITZ and SHERWOOD !!!WARNING! Cp1500 value taken as Cp1000" +1131 Os-CbCb -18.77 13.59 1.19 -0.24 -0.72 -0.51 0.43 1.36 1.75 0.19 0.1 0.1 "O-CbCb CHERN 1/97 Hf PEDLEY, Mopac" + +1400 S Ss-CsCs +1132 Ss-HH -5.37 50.52 8.15 8.48 8.85 9.26 10.08 10.82 12.10 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1133 Ss-CsH 5.05 33.68 6.17 6.22 6.40 6.65 7.18 7.65 8.45 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1134 Ss-CdH 4.19 32.23 6.01 6.82 7.28 7.55 7.90 8.18 8.70 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1135 Ss-CtH 6.27 31.59 6.22 6.87 7.26 7.55 7.94 8.24 8.73 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1136 Ss-CbH 3.91 31.98 6.65 7.07 7.33 7.50 7.79 8.05 8.53 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1137 Ss-CsCs 11.41 13.72 5.80 5.76 5.63 5.51 5.30 5.18 5.07 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1138 Ss-CsCd 9.83 11.01 6.68 6.98 6.89 6.65 6.16 5.79 5.33 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1139 Ss-CsCt 12.03 13.23 5.45 5.71 5.77 5.73 5.57 5.42 5.20 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1140 Ss-CsCb 10.51 12.60 5.62 5.74 5.70 5.60 5.38 5.22 5.00 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1141 Ss-CdCd 10.56 12.24 5.82 6.48 6.62 6.51 6.09 5.74 5.25 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1142 Ss-CdCt 12.84 12.07 5.34 5.99 6.17 6.13 5.88 5.63 5.27 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1143 Ss-CdCb 10.23 11.93 5.91 6.42 6.51 6.38 6.00 5.65 5.07 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1144 Ss-CtCt 19.93 13.38 4.61 5.28 5.46 5.47 5.37 5.27 5.11 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1145 Ss-CtCb 13.27 11.87 5.60 5.94 5.94 5.82 5.56 5.35 5.06 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1146 Ss-CbCb 10.52 12.32 5.27 5.70 5.80 5.74 5.53 5.35 5.09 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1147 Ss-SsH 1.97 31.73 5.75 6.48 7.02 7.43 8.03 8.43 9.00 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1148 Ss-SsCs 6.99 12.61 5.59 5.73 5.79 5.80 5.74 5.65 5.43 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1149 Ss-SsCd 7.62 12.13 5.41 5.92 6.11 6.14 5.98 5.74 5.25 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1150 Ss-SsCt 11.93 12.73 5.30 5.80 5.94 5.94 5.77 5.57 5.24 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1151 Ss-SsCb 7.09 11.38 5.71 5.93 5.98 5.92 5.67 5.38 4.78 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1152 Ss-SsSs 3.03 11.18 6.19 6.32 6.38 6.44 6.47 6.39 5.95 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1153 Ss-C=SH 4.19 32.23 6.01 6.82 7.28 7.55 7.90 8.18 8.70 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1154 Ss-C=SCs 6.87 11.81 4.43 5.15 5.65 5.92 6.04 5.97 5.72 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1155 Ss-C=SCd 7.78 10.23 5.13 6.41 7.01 7.14 6.87 6.48 5.84 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1156 Ss-C=SCt 15.16 14.06 4.39 4.92 5.17 5.28 5.33 5.29 5.19 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1157 Ss-C=SCb 10.76 13.05 5.08 5.50 5.68 5.70 5.59 5.42 5.05 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1158 Ss-C=SC=S 12.91 12.96 4.98 5.28 5.67 6.04 6.51 6.52 5.77 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1159 Ss-C=SSs 7.90 13.34 5.25 5.49 5.65 5.74 5.74 5.65 5.37 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1160 Sd-Cd 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1161 Sd-Sd 22.82 26.89 3.90 4.08 4.20 4.27 4.35 4.39 4.43 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +1162 Cs-SsHHH -10.25 30.40 5.96 7.60 9.13 10.49 12.72 14.46 17.28 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1163 Cs-CsSsHH -4.94 9.92 5.11 6.59 7.97 9.15 10.99 12.33 14.32 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1164 Cs-CdsSsHH -5.07 6.75 8.17 9.71 10.55 11.14 12.11 12.95 14.43 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1165 Cs-CtSsHH -2.69 9.75 5.19 7.02 8.42 9.51 11.14 12.34 14.18 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1166 Cs-CbSsHH -5.04 8.26 6.30 7.96 9.19 10.12 11.53 12.59 14.26 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1167 Cs-SsSsHH -6.21 6.14 8.37 9.70 10.52 11.13 12.16 13.01 14.43 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1168 Cs-C=SSsHH -6.13 5.73 8.23 10.43 11.42 11.97 12.76 13.43 14.63 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1169 Cs-CsCsSsH -1.98 -11.89 5.01 6.70 7.96 8.83 9.89 10.51 11.27 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1170 Cs-CdsCsSsH -2.15 -15.26 7.41 9.85 10.93 11.28 11.37 11.41 11.61 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1171 Cs-CtCsSsH 0.72 -11.64 5.08 6.78 7.93 8.72 9.73 10.35 11.19 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1172 Cs-CbCsSsH -1.66 -13.65 6.38 7.96 9.03 9.69 10.45 10.89 11.47 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1173 Cs-CsSsSsH -3.30 -14.59 7.82 9.05 9.73 10.14 10.63 10.97 11.44 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1174 Cs-C=SCsSsH -3.49 -15.86 7.53 10.09 11.25 11.65 11.76 11.74 11.77 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1175 Cs-CsCsCsSs -0.49 -34.44 5.41 7.05 8.02 8.53 8.87 8.85 8.57 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1176 Cs-C=SHHH -10.25 30.40 5.96 7.60 9.13 10.49 12.72 14.46 17.28 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1177 Cs-C=SCsHH -4.89 9.83 5.23 6.82 8.16 9.27 10.96 12.20 14.13 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1178 Cs-C=SCsCsH -0.78 -11.46 4.78 6.25 7.44 8.35 9.57 10.31 11.20 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1179 Cs-C=SCsCsCs 1.36 -33.92 5.14 6.63 7.51 7.98 8.33 8.38 8.24 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1180 Cds-CdsSsH 8.87 7.87 4.41 5.20 5.98 6.68 7.80 8.62 9.84 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1181 Cds-CdsCsSs 10.63 -12.76 4.23 4.63 4.97 5.29 5.83 6.17 6.53 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1182 Cds-CdsC=SH 8.87 7.87 4.41 5.20 5.98 6.68 7.80 8.62 9.84 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1183 C=S-HH 27.71 56.51 9.08 10.34 11.51 12.50 14.07 15.25 17.14 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1184 C=S-CsH 27.32 37.56 8.11 9.03 9.88 10.61 11.74 12.55 13.82 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1185 C=S-CdsH 24.05 34.35 7.59 9.38 10.81 11.85 13.18 13.95 14.81 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1186 C=S-CtH 30.83 37.16 7.46 8.91 10.01 10.83 11.98 12.74 13.87 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1187 C=S-CbH 24.71 34.15 8.45 9.84 10.94 11.78 12.97 13.76 14.77 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1188 C=S-C=SH 26.96 35.65 7.79 9.18 10.41 11.42 12.82 13.63 14.54 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1189 C=S-SsH 21.55 34.41 8.38 9.78 10.83 11.66 12.86 13.71 14.87 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1190 C=S-CsCs 27.20 18.00 6.70 7.44 8.14 8.72 9.52 9.98 10.51 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1191 C=S-CdsCs 26.19 13.44 7.79 9.21 10.13 10.71 11.25 11.42 11.35 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1192 C=S-CtCs 30.12 17.46 6.87 7.88 8.60 9.13 9.80 10.17 10.59 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1193 C=S-CbCs 26.60 14.55 8.02 9.02 9.75 10.23 10.75 10.96 11.04 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1194 C=S-C=SCs 27.48 16.58 6.93 7.93 8.76 9.37 10.11 10.45 10.71 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1195 Ct-Ss 27.63 6.32 3.29 3.67 4.00 4.29 4.74 5.05 5.49 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1196 Ct-C=S 27.63 6.32 3.29 3.67 4.00 4.29 4.74 5.05 5.49 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1197 Cb-Ss 5.83 -7.94 2.46 3.24 3.92 4.49 5.27 5.75 6.30 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1198 Cb-C=S 5.83 -7.94 2.46 3.24 3.92 4.49 5.27 5.75 6.30 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1199 Cdd-SdSd 24.50 58.24 10.91 11.83 12.49 12.98 13.63 14.01 14.47 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +// Has to be rechecked, based on CBS-QB3 calculations for H2C=C=S (Cds-CddHH group = Cds-CdsHH) +1200 Cdd-CdSd 40.33 34.24 7.88 8.48 8.8 8.99 9.23 9.37 9.58 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1201 Cs-SsSsSsH -2.78 -15.38 6.84 9.14 10.24 10.73 11.12 11.33 11.57 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1202 Cs-CsCsSsSs -1.34 -36.66 7.17 8.72 9.40 9.63 9.55 9.29 8.67 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1203 Cs-CsSsSsSs -1.80 -38.19 7.45 9.59 10.49 10.71 10.42 9.94 8.92 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1204 Cds-CdsC=SCs 10.34 -11.67 4.44 4.73 4.94 5.14 5.48 5.75 6.24 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +1205 C=S-CSs C=S-CsSs +1206 C=S-CsSs 21.35 14.52 7.40 8.38 9.16 9.80 10.72 11.25 11.66 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 + +// S-C-O Groups, added by CAC +1451 Cs-OsSsHH -9.05 6.82 8.55 8.91 8.50 7.79 6.37 5.31 3.93 0 0 0 CBS-QB3 1DHR CAC +1452 Cs-CsOsSsH -10.28 -17.78 8.90 10.48 11.12 11.27 11.29 11.31 11.70 0 0 0 CBS-QB3 1DHR calc +1453 CO-SsH -1.13 26.69 4.26 4.48 4.61 4.70 4.89 4.95 4.98 0 0 0 CAC 1d-HR calc +1454 CO-CsSs -9.43 18.05 5.82 6.45 7.00 7.45 8.05 8.43 8.84 0 0 0 CAC 1d-HR calc +1455 CS-OsH -7.85 27.65 4.60 5.45 6.20 6.84 7.78 8.44 9.34 0 0 0 CAC 1d-HR calc +1456 CS-CsOs -11.19 6.94 3.56 4.06 4.48 4.82 5.35 5.70 6.03 0 0 0 CAC 1d-HR calc +1457 Os-CSH -20.04 33.59 7.17 8.51 9.68 10.66 12.14 13.14 14.38 0 0 0 CAC calc 1D-HR +1458 Ss-COH -25.85 29.06 7.72 8.66 9.51 10.25 11.37 12.18 13.21 0 0 0 CAC calc 1D-HR +1459 Cs-OsOsSsH -18.46 -14.64 6.29 8.57 9.99 10.79 11.56 11.96 12.58 0 0 0 CAC calc 1D-HR +1460 Cs-COsOsSs Cs-CsOsOsSs +1461 Cs-CsOsOsSs -19.49 -37.31 6.79 8.59 9.36 9.54 9.39 9.12 8.83 0 0 0 CAC calc 1D-HR + + +1600 Si Cs-HHHH + -1 C Cs-CsCsCsCs -2 Cbf Cbf-CbCbCbf -3 Cbf-CbCbCbf 4.8 -5 3.01 3.68 4.2 4.61 5.2 5.7 6.2 0.17 0.1 0.1 Cbf-CbfCbCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714 -4 Cbf-CbCbfCbf 3.7 -5 3.01 3.68 4.2 4.61 5.2 5.7 6.2 0.3 0.15 0.15 Cbf-CbfCbfCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714 -5 Cbf-CbfCbfCbf 1.5 1.8 2 3.11 3.9 4.42 5 5.3 5.7 0.3 0.15 0.15 Cbf-CbfCbfCbf STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714 -6 Cb Cb-Cs -7 Cb-H 3.3 11.53 3.24 4.44 5.46 6.3 7.54 8.41 9.73 0.11 0.12 0.1 Cb-H BENSON -8 Cb-Os -0.9 -10.2 3.9 5.3 6.2 6.6 6.9 6.9 7.07 0.16 0.1 0.1 Cb-O BENSON Cp1500=3D Cp1000*(Cp1500/Cp1000: Cb/Cd) -9 Cb-C Cb-Cs -10 Cb-Cs 5.51 -7.69 2.67 3.14 3.68 4.15 4.96 5.44 5.98 0.13 0.1 0.07 Cb-Cs BENSON -11 Cb-Cds Cb-(Cds-Cds) -12 Cb-(Cds-Od) 3.69 -7.8 3.59 3.97 4.38 4.72 5.28 5.61 5.75 0.2 0.1 0.1 Enthalpy from Cb-CO, entropies and heat capacities assigned value of Cb-Cd -13 Cb-(Cds-Cd) Cb-(Cds-Cds) -14 Cb-(Cds-Cds) 5.69 -7.8 3.59 3.97 4.38 4.72 5.28 5.61 5.75 0.2 0.1 0.1 Cb-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714 -15 Cb-(Cds-Cdd) Cb-(Cds-Cdd-Cd) -16 Cb-(Cds-Cdd-Od) Cb-(Cds-Cds) -17 Cb-(Cds-Cdd-Cd) Cb-(Cds-Cds) -18 Cb-Ct 5.69 -7.8 3.59 3.97 4.38 4.72 5.28 5.61 5.75 0.3 0.15 0.15 Cb-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714 -19 Cb-Cb 4.96 -8.64 3.33 4.22 4.89 5.27 5.76 5.95 6.05 0.3 0.15 0.15 Cb-Cb BENSON -20 Ct Ct-Cs -21 Ct-H 26.93 24.7 5.28 5.99 6.49 6.87 7.47 7.96 8.85 0.05 0.07 0.07 Ct-H STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714 -22 Ct-Os 31.4 4.91 3.64 4.39 4.85 5.63 5.66 5.73 5.73 0.27 0.09 0.1 Ct-O MELIUS / hc#coh !!!WARNING! Cp1500 value taken as Cp1000 -23 Ct-C Ct-Cs -24 Ct-Cs 27.55 6.35 3.13 3.48 3.81 4.09 4.6 4.92 6.35 0.27 0.09 0.1 Ct-Cs STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714 -25 Ct-Cds Ct-(Cds-Cds) -26 Ct-(Cds-Od) Ct-Cs -27 Ct-(Cds-Cd) Ct-(Cds-Cds) -28 Ct-(Cds-Cds) 28.2 6.43 2.57 3.54 3.5 4.92 5.34 5.5 5.8 0.27 0.09 0.1 Ct-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714 -29 Ct-(Cds-Cdd) Ct-(Cds-Cdd-Cd) -30 Ct-(Cds-Cdd-Od) Ct-(Cds-Cds) -31 Ct-(Cds-Cdd-Cd) Ct-(Cds-Cds) -32 Ct-Ct 25.6 5.88 3.54 4.06 4.4 4.64 5 5.23 5.57 0.27 0.09 0.1 Ct-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714 -33 Ct-Cb 24.67 6.43 2.57 3.54 4.5 4.92 5.34 5.5 5.8 0.27 0.09 0.1 Ct-Cb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714 -34 Cdd Cdd-CdsCds -35 Cdd-OdOd -94.05 52.46 8.91 9.86 10.65 11.31 12.32 12.99 13.93 0.03 0.002 0 CHEMKIN DATABASE: S(group) = S(CO2) + Rln(2) -36 Cdd-CdOd Cdd-CdsOd -37 Cdd-CdsOd 0 0 0 0 0 0 0 0 0 0 0 0 O=C*=C< currently treat the adjacent C as Ck -38 Cdd-CddOd Cdd-(Cdd-Cd)Od -39 Cdd-(Cdd-Cd)Od Cdd-CdsOd O=C*=C= currently not defined. Assigned same value as Ca -40 Cdd-(Cdd-Od)Od Cdd-CdsOd -41 Cdd-CdCd Cdd-CdsCds -42 Cdd-CddCdd Cdd-(Cdd-Cd)(Cdd-Cd) -43 Cdd-(Cdd-Od)(Cdd-Od) Cdd-CdsCds O=C=C*=C=O, currently not defined. Assigned same value as Ca -44 Cdd-(Cdd-Od)(Cdd-Cd) Cdd-(Cdd-Od)Cds O=C=C*=C=C, currently not defined. Assigned same value as Ca -45 Cdd-(Cdd-Cd)(Cdd-Cd) Cdd-CdsCds C=C=C*=C=C, currently not defined. Assigned same value as Ca -46 Cdd-CddCds Cdd-(Cdd-Cd)(Cdd-Cd) -47 Cdd-(Cdd-Od)Cds Cdd-CdsCds O=C=C*=C<, currently not defined. Assigned same value as Ca -48 Cdd-(Cdd-Cd)Cds Cdd-CdsCds C=C=C*=C<, currently not defined. Assigned same value as Ca -49 Cdd-CdsCds 34.2 6 3.9 4.4 4.7 5 5.3 5.5 5.7 0.2 0.1 0.1 Benson's Ca -50 Cds Cds-CdsCsCs -51 Cds-OdHH -25.95 53.68 8.47 9.38 10.46 11.52 13.37 14.81 14.81 0.11 0.06 0.06 CO-HH BENSON !!!WARNING! Cp1500 value taken as Cp1000, S(group) = S(CH2O) + Rln(2) -52 Cds-OdOsH -32.1 34.9 7.03 7.87 8.82 9.68 11.2 12.2 12.2 0.3 0.15 0.15 CO-OH BENSON !!!WARNING! Cp1500 value taken as Cp1000 -53 Cds-OdOsOs -31.45 10.78 5.97 6.7 7.4 8.02 8.87 9.36 9.36 0.3 0.15 0.15 CO-OO BOZZELLI 8/91, S CO/C/O, Hf PEDLEY ccoc*oocc Bsn Hf-24 !!!WARNING! Cp1500 value taken as Cp1000 -54 Cds-OdCH Cds-OdCsH -55 Cds-OdCsH -29.1 34.9 7.03 7.87 8.82 9.68 11.2 12.2 12.2 0.3 0.15 0.15 CO-CsH BENSON !!!WARNING! Cp1500 value taken as Cp1000 -56 Cds-OdCdsH Cds-Od(Cds-Cds)H -57 Cds-Od(Cds-Od)H -25.3 33.4 7.45 8.77 9.82 10.7 12.14 12.9 12.9 0.3 0.15 0.15 CO-COH Hf BENSON S,Cp =3D CO/Cs/H-del(Cd/Cd/H-Cd/Cs/H) !!!WARNING! Cp1500 value taken as Cp1000 -58 Cds-Od(Cds-Cd)H Cds-Od(Cds-Cds)H -59 Cds-Od(Cds-Cds)H -30.9 33.4 7.45 8.77 9.82 10.7 12.14 12.9 12.9 0.3 0.15 0.15 CO-CdH Hf BOZZELLI S,Cp =3D CO/C/H-del(cd syst) !!!WARNING! Cp1500 value taken as Cp1000 -60 Cds-Od(Cds-Cdd)H Cds-Od(Cds-Cdd-Cd)H -61 Cds-Od(Cds-Cdd-Od)H Cds-Od(Cds-Cds)H -62 Cds-Od(Cds-Cdd-Cd)H Cds-Od(Cds-Cds)H -63 Cds-OdCtH Cds-Od(Cds-Cds)H -64 Cds-OdCbH Cds-Od(Cds-Cds)H -65 Cds-OdCOs Cds-OdCsOs -66 Cds-OdCsOs -35.1 10.04 6.1 6.7 7.4 8.02 8.87 9.36 9.36 0.3 0.15 0.15 CO-OCs Hf BENSON S STULL !!!WARNING! Cp1500 value taken as Cp1000 -67 Cds-OdCdsOs Cds-Od(Cds-Cds)Os -68 Cds-Od(Cds-Od)Os -29.3 14.6 5.46 6.32 7.17 7.88 9 9.77 9.77 0.3 0.15 0.15 CO-OCO Hf,S BOZZELLI Cp BENSON !!!WARNING! Cp1500 value taken as Cp1000 -69 Cds-Od(Cds-Cd)Os Cds-Od(Cds-Cds)Os -70 Cds-Od(Cds-Cds)Os -32.1 14.78 5.97 6.7 7.4 8.02 8.87 9.36 9.36 0.3 0.15 0.15 CO-OCd RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000 -71 Cds-Od(Cds-Cdd)Os Cds-Od(Cds-Cdd-Cd)Os -72 Cds-Od(Cds-Cdd-Od)Os Cds-Od(Cds-Cds)Os -73 Cds-Od(Cds-Cdd-Cd)Os Cds-Od(Cds-Cds)Os -74 Cds-OdCtOs Cds-Od(Cds-Cds)Os -75 Cds-OdCbOs -36.6 14.78 5.97 6.7 7.4 8.02 8.87 9.36 9.36 0.3 0.15 0.15 CO-OCb RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000 -76 Cds-OdCC Cds-OdCsCs -77 Cds-OdCsCs -31.4 15.01 5.59 6.32 7.09 7.76 8.89 9.61 9.61 0.3 0.15 0.15 CO-CsCs BENSON !!!WARNING! Cp1500 value taken as Cp1000 -78 Cds-OdCdsCs Cds-Od(Cds-Cds)Cs -79 Cds-Od(Cds-Od)Cs -29.1 14.6 5.46 6.32 7.17 7.88 9 9.77 9.77 0.3 0.15 0.15 CO-COCs Hf,S BOZZELLI Cp BENSON !!!WARNING! Cp1500 value taken as Cp1000 -80 Cds-Od(Cds-Cd)Cs Cds-Od(Cds-Cds)Cs -81 Cds-Od(Cds-Cds)Cs -30.9 14.6 5.46 6.32 7.17 7.88 9 9.77 9.77 0.3 0.15 0.15 CO-CdCs Hf BENSON =3D CO/Cb/C S,Cp !!!WARNING! Cp1500 value taken as Cp1000 -82 Cds-Od(Cds-Cdd)Cs Cds-Od(Cds-Cdd-Cd)Cs -83 Cds-Od(Cds-Cdd-Od)Cs Cds-Od(Cds-Cds)Cs -84 Cds-Od(Cds-Cdd-Cd)Cs Cds-Od(Cds-Cds)Cs -85 Cds-OdCdsCds Cds-Od(Cds-Cds)(Cds-Cds) -86 Cds-Od(Cds-Od)(Cds-Od) Cds-OdCsCs -87 Cds-Od(Cds-Cd)(Cds-Od) Cds-Od(Cds-Cds)(Cds-Od) -88 Cds-Od(Cds-Cds)(Cds-Od) Cds-Od(Cds-Od)Cs -89 Cds-Od(Cds-Cdd)(Cds-Od) Cds-Od(Cds-Cdd-Cd)(Cds-Od) -90 Cds-Od(Cds-Cdd-Od)(Cds-Od) Cds-Od(Cds-Cdd-Od)Cs -91 Cds-Od(Cds-Cdd-Cd)(Cds-Od) Cds-Od(Cds-Cds)(Cds-Od) -92 Cds-Od(Cds-Cd)(Cds-Cd) Cds-Od(Cds-Cds)(Cds-Cds) -93 Cds-Od(Cds-Cds)(Cds-Cds) -30.9 14.6 5.46 6.32 7.17 7.88 9 9.77 9.77 0.3 0.15 0.15 CO-CdCd Estimate BOZZELLI !!!WARNING! Cp1500 value taken as Cp1000 -94 Cds-Od(Cds-Cdd)(Cds-Cds) Cds-Od(Cds-Cdd-Cd)(Cds-Cds) -95 Cds-Od(Cds-Cdd-Od)(Cds-Cds) Cds-Od(Cds-Cdd-Od)Cs -96 Cds-Od(Cds-Cdd-Cd)(Cds-Cds) Cds-Od(Cds-Cds)(Cds-Cds) -97 Cds-Od(Cds-Cdd)(Cds-Cdd) Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Cd) -98 Cds-Od(Cds-Cdd-Od)(Cds-Cdd-Od) Cds-Od(Cds-Cds)(Cds-Cds) -99 Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Od) Cds-Od(Cds-Cdd-Od)(Cds-Cds) -100 Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cds-Od(Cds-Cds)(Cds-Cds) -101 Cds-OdCtCs Cds-Od(Cds-Cds)Cs -102 Cds-OdCtCds Cds-OdCt(Cds-Cds) -103 Cds-OdCt(Cds-Od) Cds-Od(Cds-Cds)(Cds-Od) -104 Cds-OdCt(Cds-Cd) Cds-OdCt(Cds-Cds) -105 Cds-OdCt(Cds-Cds) Cds-Od(Cds-Cds)(Cds-Cds) -106 Cds-OdCt(Cds-Cdd) Cds-OdCt(Cds-Cdd-Cd) -107 Cds-OdCt(Cds-Cdd-Od) Cds-Od(Cds-Cdd-Od)(Cds-Cds) -108 Cds-OdCt(Cds-Cdd-Cd) Cds-OdCt(Cds-Cds) -109 Cds-OdCtCt Cds-Od(Cds-Cds)(Cds-Cds) -110 Cds-OdCbCs Cds-Od(Cds-Cds)Cs -111 Cds-OdCbCds Cds-OdCb(Cds-Cds) -112 Cds-OdCb(Cds-Od) Cds-Od(Cds-Cds)(Cds-Od) -113 Cds-OdCb(Cds-Cd) Cds-OdCb(Cds-Cds) -114 Cds-OdCb(Cds-Cds) Cds-Od(Cds-Cds)(Cds-Cds) -115 Cds-OdCb(Cds-Cdd) Cds-OdCb(Cds-Cdd-Cd) -116 Cds-OdCb(Cds-Cdd-Od) Cds-Od(Cds-Cdd-Od)(Cds-Cds) -117 Cds-OdCb(Cds-Cdd-Cd) Cds-OdCb(Cds-Cds) -118 Cds-OdCbCt Cds-OdCt(Cds-Cds) -119 Cds-OdCbCb Cds-Od(Cds-Cds)(Cds-Cds) -120 Cds-CdHH Cds-CdsHH -121 Cds-CdsHH 6.26 27.61 5.1 6.36 7.51 8.5 10.07 11.27 13.19 0.19 0.1 0.07 Cd-HH BENSON -122 Cds-CddHH Cds-(Cdd-Cd)HH -123 Cds-(Cdd-Od)HH -11.34 57.47 12.08 13.91 15.4 16.64 18.61 20.1 22.47 0.19 0.1 0.07 {CCO/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -124 Cds-(Cdd-Cd)HH Cds-CdsHH -125 Cds-CdOsH Cds-CdsOsH -126 Cds-CdsOsH 2.03 6.2 4.75 6.46 7.64 8.35 9.1 9.56 10.46 0.19 0.1 0.07 Cd-OH BOZZELLI Hf vin-oh RADOM + C/Cd/H, S&Cp LAY -127 Cds-CddOsH Cds-(Cdd-Cd)OsH -128 Cds-(Cdd-Od)OsH 2.11 38.17 11.29 13.67 15.1 16.1 17.36 18.25 19.75 0.19 0.1 0.07 {CCO/O/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -129 Cds-(Cdd-Cd)OsH Cds-CdsOsH -130 Cds-CdOsOs Cds-CdsOsOs -131 Cds-CdsOsOs Cds-CdsCsCs -132 Cds-CddOsOs Cds-(Cdd-Cd)OsOs -133 Cds-(Cdd-Od)OsOs 2.403 13.42 11.56 15.58 17.69 18.67 18.78 18.4 18.01 0.19 0.1 0.07 {CCO/O2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -134 Cds-(Cdd-Cd)OsOs Cds-CdsOsOs -135 Cds-CdCH Cds-CdsCsH -136 Cds-CdsCsH 8.59 7.97 4.16 5.03 5.81 6.5 7.65 8.45 9.62 0.17 0.1 0.06 Cd-CsH BENSON -137 Cds-CdsCdsH Cds-Cds(Cds-Cds)H -138 Cds-Cds(Cds-Od)H 4.32 6.38 4.46 5.79 6.75 7.42 8.35 9.11 10.09 0.2 0.1 0.1 Cd-COH BOZZELLI lit rev Jul91 S,Cp Cd/Cd/H -139 Cds-Cds(Cds-Cd)H Cds-Cds(Cds-Cds)H -140 Cds-Cds(Cds-Cds)H 6.78 6.38 4.46 5.79 6.75 7.42 8.35 8.99 9.98 0.2 0.1 0.1 Cd-CdH BENSON -141 Cds-Cds(Cds-Cdd)H Cds-Cds(Cds-Cdd-Cd)H -142 Cds-Cds(Cds-Cdd-Od)H Cds-Cds(Cds-Cds)H -143 Cds-Cds(Cds-Cdd-Cd)H Cds-Cds(Cds-Cds)H -144 Cds-CdsCtH 6.78 6.38 4.46 5.79 6.75 7.42 8.35 8.99 9.98 0.2 0.1 0.1 Cd-CtH BENSON -145 Cds-CdsCbH 6.78 6.38 4.46 5.79 6.75 7.42 8.35 8.99 9.98 0.2 0.1 0.1 Cd-CbH BENSON -146 Cds-CddCsH Cds-(Cdd-Cd)CsH -147 Cds-(Cdd-Od)CsH -4.947 40.04 10.31 11.72 12.94 13.98 15.71 16.95 18.78 0.2 0.1 0.1 {CCO/H/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -148 Cds-(Cdd-Cd)CsH Cds-CdsCsH -149 Cds-CddCdsH Cds-(Cdd-Cd)(Cds-Cds)H -150 Cds-(Cdd-Od)(Cds-Od)H Cds-(Cdd-Od)CsH -151 Cds-(Cdd-Od)(Cds-Cd)H Cds-(Cdd-Od)(Cds-Cds)H -152 Cds-(Cdd-Od)(Cds-Cds)H Cds-(Cdd-Od)CsH -153 Cds-(Cdd-Od)(Cds-Cdd)H Cds-(Cdd-Od)(Cds-Cdd-Cd)H -154 Cds-(Cdd-Od)(Cds-Cdd-Od)H -4.998 39.06 10.55 12.41 13.82 14.91 16.51 17.62 19.24 0.2 0.1 0.1 {CCO/H/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -155 Cds-(Cdd-Od)(Cds-Cdd-Cd)H Cds-(Cdd-Od)(Cds-Cds)H -156 Cds-(Cdd-Cd)(Cds-Od)H Cds-Cds(Cds-Od)H -157 Cds-(Cdd-Cd)(Cds-Cd)H Cds-(Cdd-Cd)(Cds-Cds)H -158 Cds-(Cdd-Cd)(Cds-Cds)H Cds-Cds(Cds-Cds)H -159 Cds-(Cdd-Cd)(Cds-Cdd)H Cds-(Cdd-Cd)(Cds-Cdd-Cd)H -160 Cds-(Cdd-Cd)(Cds-Cdd-Od)H Cds-Cds(Cds-Cdd-Od)H -161 Cds-(Cdd-Cd)(Cds-Cdd-Cd)H Cds-(Cdd-Cd)(Cds-Cds)H -162 Cds-CddCtH Cds-(Cdd-Cd)CtH -163 Cds-(Cdd-Od)CtH Cds-(Cdd-Od)(Cds-Cds)H -164 Cds-(Cdd-Cd)CtH Cds-CdsCtH -165 Cds-CddCbH Cds-(Cdd-Cd)CbH -166 Cds-(Cdd-Od)CbH Cds-(Cdd-Od)(Cds-Cds)H -167 Cds-(Cdd-Cd)CbH Cds-CdsCbH -168 Cds-CdCO Cds-CdsCsOs -169 Cds-CdsCsOs 3.03 -12.32 3.59 4.56 5.04 5.3 5.84 6.07 6.16 0.2 0.1 0.1 Cd-OCs BOZZELLI-RADOM vin-oh and del (ccoh-ccohc) -170 Cds-CdsCdsOs Cds-Cds(Cds-Cds)Os -171 Cds-Cds(Cds-Od)Os 5.13 -14.6 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.2 0.1 0.1 Cd-OCO adj BENSON for RADOM c*coh -172 Cds-Cds(Cds-Cd)Os Cds-Cds(Cds-Cds)Os -173 Cds-Cds(Cds-Cds)Os 1.5 -14.4 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.2 0.1 0.1 Cd-OCd jwb need calc -174 Cds-Cds(Cds-Cdd)Os Cds-Cds(Cds-Cdd-Cd)Os -175 Cds-Cds(Cds-Cdd-Od)Os Cds-Cds(Cds-Cds)Os -176 Cds-Cds(Cds-Cdd-Cd)Os Cds-Cds(Cds-Cds)Os -177 Cds-CdsCtOs Cds-Cds(Cds-Cds)Os -178 Cds-CdsCbOs 1.5 -14.4 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.2 0.1 0.1 Cd-OCb jwb need calc -179 Cds-CddCsOs Cds-(Cdd-Cd)CsOs -180 Cds-(Cdd-Od)CsOs 3.273 18.58 10.91 12.65 13.59 14.22 15 15.48 16.28 0.2 0.1 0.1 {CCO/O/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -181 Cds-(Cdd-Cd)CsOs Cds-CdsCsOs -182 Cds-CddCdsOs Cds-(Cdd-Cd)(Cds-Cds)Os -183 Cds-(Cdd-Od)(Cds-Od)Os Cds-(Cdd-Od)CsOs -184 Cds-(Cdd-Od)(Cds-Cd)Os Cds-(Cdd-Od)(Cds-Cds)Os -185 Cds-(Cdd-Od)(Cds-Cds)Os Cds-(Cdd-Od)CsOs -186 Cds-(Cdd-Od)(Cds-Cdd)Os Cds-(Cdd-Od)(Cds-Cdd-Cd)Os -187 Cds-(Cdd-Od)(Cds-Cdd-Od)Os 1.607 17.73 11.01 12.97 14.17 14.97 15.8 16.26 16.88 0.2 0.1 0.1 {CCO/O/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -188 Cds-(Cdd-Od)(Cds-Cdd-Cd)Os Cds-(Cdd-Od)(Cds-Cds)Os -189 Cds-(Cdd-Cd)(Cds-Cd)Os Cds-(Cdd-Cd)(Cds-Cds)Os -190 Cds-(Cdd-Cd)(Cds-Cds)Os Cds-Cds(Cds-Cds)Os -191 Cds-(Cdd-Cd)(Cds-Cdd)Os Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os -192 Cds-(Cdd-Cd)(Cds-Cdd-Od)Os Cds-Cds(Cds-Cdd-Od)Os -193 Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os Cds-(Cdd-Cd)(Cds-Cds)Os -194 Cds-CddCtOs Cds-(Cdd-Cd)CtOs -195 Cds-(Cdd-Od)CtOs Cds-(Cdd-Od)(Cds-Cds)Os -196 Cds-(Cdd-Cd)CtOs Cds-CdsCtOs -197 Cds-CddCbOs Cds-(Cdd-Cd)CbOs -198 Cds-(Cdd-Od)CbOs Cds-(Cdd-Od)(Cds-Cds)Os -199 Cds-(Cdd-Cd)CbOs Cds-CdsCbOs -200 Cds-CdCC Cds-CdsCsCs -201 Cds-CdsCsCs 10.34 -12.7 4.1 4.61 4.99 5.26 5.8 6.08 6.36 0.24 0.12 0.1 Cd-CsCs BENSON -202 Cds-CdsCdsCs Cds-Cds(Cds-Cds)Cs -203 Cds-Cds(Cds-Od)Cs 7.5 -14.6 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.24 0.12 0.1 Cd-COCs BENSON Hf, Cd/C/Cd =3D S,Cp -204 Cds-Cds(Cds-Cd)Cs Cds-Cds(Cds-Cds)Cs -205 Cds-Cds(Cds-Cds)Cs 8.88 -14.6 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.24 0.12 0.1 Cd-CdCs BENSON -206 Cds-Cds(Cds-Cdd)Cs Cds-Cds(Cds-Cdd-Cd)Cs -207 Cds-Cds(Cds-Cdd-Od)Cs Cds-Cds(Cds-Cds)Cs -208 Cds-Cds(Cds-Cdd-Cd)Cs Cds-Cds(Cds-Cds)Cs -209 Cds-CdsCdsCds Cds-Cds(Cds-Cds)(Cds-Cds) -210 Cds-Cds(Cds-Od)(Cds-Od) Cds-CdsCsCs -211 Cds-Cds(Cds-Od)(Cds-Cd) Cds-Cds(Cds-Od)(Cds-Cds) -212 Cds-Cds(Cds-Od)(Cds-Cds) 4.6 -16.5 4.7 6.13 6.87 7.1 7.2 7.16 7.06 0.24 0.12 0.1 Cd-COCd from CD/CD2/ jwb est 6/97 -213 Cds-Cds(Cds-Od)(Cds-Cdd) Cds-Cds(Cds-Od)(Cds-Cdd-Cd) -214 Cds-Cds(Cds-Od)(Cds-Cdd-Od) Cds-Cds(Cds-Cdd-Od)Cs -215 Cds-Cds(Cds-Od)(Cds-Cdd-Cd) Cds-Cds(Cds-Od)(Cds-Cds) -216 Cds-Cds(Cds-Cd)(Cds-Cd) Cds-Cds(Cds-Cds)(Cds-Cds) -217 Cds-Cds(Cds-Cds)(Cds-Cds) 4.6 -15.67 1.9 2.69 3.5 4.28 5.57 6.21 7.37 0.24 0.12 0.1 Cd-CdCd Hf=3D est S,Cp mopac nov99 -218 Cds-Cds(Cds-Cds)(Cds-Cdd) Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) -219 Cds-Cds(Cds-Cds)(Cds-Cdd-Od) Cds-Cds(Cds-Cdd-Od)Cs -220 Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) Cds-Cds(Cds-Cds)(Cds-Cds) -221 Cds-Cds(Cds-Cdd)(Cds-Cdd) Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd) -222 Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od) Cds-Cds(Cds-Cds)(Cds-Cds) -223 Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Cd) Cds-Cds(Cds-Cds)(Cds-Cdd-Od) -224 Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) -225 Cds-CdsCtCs 8.11 -13.02 3.5 3.88 4.88 4.18 4.86 5.4 6.01 0.24 0.12 0.1 Cd-CtCs RAMAN & GREEN JPCA 2002, 106, 11141-11149 -226 Cds-CdsCtCds Cds-Cds(Cds-Cds)Ct -227 Cds-CdsCt(Cds-Od) Cds-Cds(Cds-Od)(Cds-Cds) -228 Cds-CdsCt(Cds-Cd) Cds-Cds(Cds-Cds)Ct -229 Cds-Cds(Cds-Cds)Ct 7.54 -14.65 3.89 5.26 5.98 6.37 6.67 6.78 6.89 0.24 0.12 0.1 Cd-CtCd RAMAN & GREEN JPCA 2002, 106, 11141-11149 -230 Cds-Cds(Cds-Cdd)Ct Cds-Cds(Cds-Cdd-Cd)Ct -231 Cds-Cds(Cds-Cdd-Od)Ct Cds-Cds(Cds-Cds)(Cds-Cdd-Od) -232 Cds-Cds(Cds-Cdd-Cd)Ct Cds-Cds(Cds-Cds)Ct -233 Cds-CdsCtCt 8.81 -13.51 3.23 4.59 5.41 5.93 6.48 6.74 7.02 0.24 0.12 0.1 Cd-CtCt RAMAN & GREEN JPCA 2002, 106, 11141-11149 -234 Cds-CdsCbCs 8.64 -14.6 4.4 5.37 5.93 6.18 6.5 6.62 6.72 0.24 0.12 0.1 Cd-CbCs BENSON -235 Cds-CdsCbCds Cds-Cds(Cds-Cds)Cb -236 Cds-CdsCb(Cds-Od) Cds-Cds(Cds-Od)(Cds-Cds) -237 Cds-Cds(Cds-Cd)Cb Cds-Cds(Cds-Cds)Cb -238 Cds-Cds(Cds-Cds)Cb 7.18 -16.5 4.7 6.13 6.87 7.1 7.2 7.16 7.06 0.24 0.12 0.1 Cd-CbCd BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cd - Cd/Cs/Cs) -239 Cds-Cds(Cds-Cdd)Cb Cds-Cds(Cds-Cdd-Cd)Cb -240 Cds-Cds(Cds-Cdd-Od)Cb Cds-Cds(Cds-Cds)(Cds-Cdd-Od) -241 Cds-Cds(Cds-Cdd-Cd)Cb Cds-Cds(Cds-Cds)Cb -242 Cds-CdsCbCt 6.7 -17.04 2.22 3.14 4.54 4.11 5.06 5.79 6.71 0.24 0.12 0.1 Cd-CbCt Hf=3D est S,Cp mopac nov99 -243 Cds-CdsCbCb 8 -16.5 4.7 6.13 6.87 7.1 7.2 7.16 7.06 0.24 0.12 0.1 Cd-CbCb BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cb - Cd/Cs/Cs) -244 Cds-CddCsCs Cds-(Cdd-Cd)CsCs -245 Cds-(Cdd-Od)CsCs -1.644 20.02 9.82 10.74 11.53 13.22 13.46 14.28 15.35 0.24 0.12 0.1 {CCO/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -246 Cds-(Cdd-Cd)CsCs Cds-CdsCsCs -247 Cds-CddCdsCs Cds-(Cdd-Cd)(Cds-Cds)Cs -248 Cds-(Cdd-Od)(Cds-Od)Cs Cds-(Cdd-Od)CsCs -249 Cds-(Cdd-Od)(Cds-Cd)Cs Cds-(Cdd-Od)(Cds-Cds)Cs -250 Cds-(Cdd-Od)(Cds-Cds)Cs Cds-(Cdd-Od)CsCs -251 Cds-(Cdd-Od)(Cds-Cdd)Cs Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs -252 Cds-(Cdd-Od)(Cds-Cdd-Od)Cs -2.07 19.65 10.1 11.24 12.12 12.84 14 14.75 15.72 0.24 0.12 0.1 {CCO/C/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -253 Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs Cds-(Cdd-Od)(Cds-Cds)Cs -254 Cds-(Cdd-Cd)(Cds-Cd)Cs Cds-(Cdd-Cd)(Cds-Cds)Cs -255 Cds-(Cdd-Cd)(Cds-Cds)Cs Cds-Cds(Cds-Cds)Cs -256 Cds-(Cdd-Cd)(Cds-Cdd)Cs Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs -257 Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs Cds-Cds(Cds-Cdd-Od)Cs -258 Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs Cds-(Cdd-Cd)(Cds-Cds)Cs -259 Cds-CddCdsCds Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) -260 Cds-(Cdd-Od)(Cds-Od)(Cds-Od) Cds-(Cdd-Od)CsCs -261 Cds-(Cdd-Od)(Cds-Cd)(Cds-Od) Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) -262 Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) Cds-(Cdd-Od)(Cds-Od)Cs -263 Cds-(Cdd-Od)(Cds-Cdd)(Cds-Od) Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od) -264 Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Od) Cds-(Cdd-Od)(Cds-Cdd-Od)Cs -265 Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od) Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) -266 Cds-(Cdd-Od)(Cds-Cd)(Cds-Cd) Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) -267 Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) Cds-(Cdd-Od)CsCs -268 Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cds) Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds) -269 Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) Cds-(Cdd-Od)(Cds-Cdd-Od)Cs -270 Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds) Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) -271 Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cdd) Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -272 Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) -273 Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) -274 Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) -275 Cds-(Cdd-Cd)(Cds-Od)(Cds-Od) Cds-Cds(Cds-Od)(Cds-Od) -276 Cds-(Cdd-Cd)(Cds-Od)(Cds-Cd) Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds) -277 Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds) Cds-Cds(Cds-Od)(Cds-Cds) -278 Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd) Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd) -279 Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Od) Cds-Cds(Cds-Od)(Cds-Cdd-Od) -280 Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd) Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds) -281 Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd) Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) -282 Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) Cds-Cds(Cds-Cds)(Cds-Cds) -283 Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds) Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds) -284 Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds) Cds-Cds(Cds-Cds)(Cds-Cdd-Od) -285 Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds) Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) -286 Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd) Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -287 Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Od) Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od) -288 Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds) -289 Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) -290 Cds-CddCtCs Cds-(Cdd-Cd)CtCs -291 Cds-(Cdd-Od)CtCs Cds-(Cdd-Od)(Cds-Cds)Cs -292 Cds-(Cdd-Cd)CtCs Cds-CdsCtCs -293 Cds-CddCtCds Cds-(Cdd-Cd)(Cds-Cds)Ct -294 Cds-(Cdd-Od)(Cds-Od)Ct Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) -295 Cds-(Cdd-Od)(Cds-Cd)Ct Cds-(Cdd-Od)(Cds-Cds)Ct -296 Cds-(Cdd-Od)(Cds-Cds)Ct Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) -297 Cds-(Cdd-Od)(Cds-Cdd)Ct Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct -298 Cds-(Cdd-Od)(Cds-Cdd-Od)Ct Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) -299 Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct Cds-(Cdd-Od)(Cds-Cds)Ct -300 Cds-(Cdd-Cd)(Cds-Cd)Ct Cds-(Cdd-Cd)(Cds-Cds)Ct -301 Cds-(Cdd-Cd)(Cds-Cds)Ct Cds-Cds(Cds-Cds)Ct -302 Cds-(Cdd-Cd)(Cds-Cdd)Ct Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct -303 Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct Cds-Cds(Cds-Cdd-Od)Ct -304 Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct Cds-(Cdd-Cd)(Cds-Cds)Ct -305 Cds-CddCtCt Cds-(Cdd-Cd)CtCt -306 Cds-(Cdd-Od)CtCt Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) -307 Cds-(Cdd-Cd)CtCt Cds-CdsCtCt -308 Cds-CddCbCs Cds-(Cdd-Cd)CbCs -309 Cds-(Cdd-Od)CbCs Cds-(Cdd-Od)(Cds-Cds)Cs -310 Cds-(Cdd-Cd)CbCs Cds-CdsCbCs -311 Cds-CddCbCds Cds-(Cdd-Cd)(Cds-Cds)Cb -312 Cds-(Cdd-Od)(Cds-Od)Cb Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) -313 Cds-(Cdd-Od)(Cds-Cd)Cb Cds-(Cdd-Od)(Cds-Cds)Cb -314 Cds-(Cdd-Od)(Cds-Cds)Cb Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) -315 Cds-(Cdd-Od)(Cds-Cdd)Cb Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb -316 Cds-(Cdd-Od)(Cds-Cdd-Od)Cb Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) -317 Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb Cds-(Cdd-Od)(Cds-Cds)Cb -318 Cds-(Cdd-Cd)(Cds-Cd)Cb Cds-(Cdd-Cd)(Cds-Cds)Cb -319 Cds-(Cdd-Cd)(Cds-Cds)Cb Cds-Cds(Cds-Cds)Cb -320 Cds-(Cdd-Cd)(Cds-Cdd)Cb Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb -321 Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb Cds-Cds(Cds-Cdd-Od)Cb -322 Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb Cds-(Cdd-Cd)(Cds-Cds)Cb -323 Cds-CddCbCt Cds-(Cdd-Cd)CbCt -324 Cds-(Cdd-Od)CbCt Cds-(Cdd-Od)(Cds-Cds)Ct -325 Cds-(Cdd-Cd)CbCt Cds-CdsCbCt -326 Cds-CddCbCb Cds-(Cdd-Cd)CbCb -327 Cds-(Cdd-Od)CbCb Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) -328 Cds-(Cdd-Cd)CbCb Cds-CdsCbCb -329 Cs Cs-CsCsCsCs -330 Cs-HHHH -17.9 49.41 8.43 9.84 11.14 12.41 15 17.25 20.63 0.1 0.05 0.06 CHEMKIN DATABASE S(group) = S(CH4) + Rln(12) -331 Cs-CHHH Cs-CsHHH -332 Cs-CsHHH -10.2 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.12 0.08 0.08 Cs-CsHHH BENSON -333 Cs-CdsHHH Cs-(Cds-Cds)HHH -334 Cs-(Cds-Od)HHH -10.08 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.08 0.04 0.04 Cs-COHHH BENSON: Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/Cd/H3) -335 Cs-(Cds-Cd)HHH Cs-(Cds-Cds)HHH -336 Cs-(Cds-Cds)HHH -10.2 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.08 0.04 0.04 Cs-CdHHH BENSON (Assigned Cs-CsHHH) -337 Cs-(Cds-Cdd)HHH Cs-(Cds-Cdd-Cd)HHH -338 Cs-(Cds-Cdd-Od)HHH -10.08 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.08 0.04 0.04 {CCO/C/H3} RAMAN & GREEN JPCA 2002, 106, 7937-7949, assigened same value as Cs-CsHHH -339 Cs-(Cds-Cdd-Cd)HHH Cs-(Cds-Cds)HHH -340 Cs-CtHHH -10.2 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.15 0.08 0.08 Cs-CtHHH BENSON (Assigned Cs-CsHHH) -341 Cs-CbHHH -10.2 30.41 6.19 7.84 9.4 10.79 13.02 14.77 17.58 0.18 0.14 0.1 Cs-CbHHH BENSON (Assigned Cs-CsHHH) -342 Cs-OsHHH -10.1 30.41 6.19 7.84 9.4 10.79 13.03 14.77 17.58 0.2 0.1 0.1 Cs-OHHH BENSON -343 Cs-OsOsHH -15.23 9.42 5.5 6.95 8.25 9.35 11.07 12.34 12.34 0.2 0.1 0.1 Cs-OOHH PEDLEY Hf, BOZZELLI C/C2/H2 !!!WARNING! Cp1500 value taken as Cp1000 -344 Cs-OsOsOsH -21.23 -12.07 4.54 6 7.17 8.05 9.31 10.05 10.05 0.2 0.1 0.1 Cs-OOOH BOZZELLI del C/C2/O - C/C3/O, series !!!WARNING! Cp1500 value taken as Cp1000 -345 Cs-CCHH Cs-CsCsHH -346 Cs-CsCsHH -4.93 9.42 5.5 6.95 8.25 9.35 11.07 12.34 14.25 0.05 0.13 0.04 Cs-CsCsHH BENSON -347 Cs-CdsCsHH Cs-(Cds-Cds)CsHH -348 Cs-(Cds-Od)CsHH -5.2 9.6 6.2 7.7 8.7 9.5 11.1 12.2 14.07 0.16 0.1 0.1 Cs-COCsHH BENSON Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/C/Cd/H2) -349 Cs-(Cds-Cd)CsHH Cs-(Cds-Cds)CsHH -350 Cs-(Cds-Cds)CsHH -4.76 9.8 5.12 6.86 8.32 9.49 11.22 12.48 14.36 0.16 0.1 0.1 Cs-CdCsHH BENSON -351 Cs-(Cds-Cdd)CsHH Cs-(Cds-Cdd-Cd)CsHH -352 Cs-(Cds-Cdd-Od)CsHH -5.723 9.37 5.35 6.83 8.25 9.45 11.19 12.46 14.34 0.16 0.1 0.1 {C/C/H2/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -353 Cs-(Cds-Cdd-Cd)CsHH Cs-(Cds-Cds)CsHH -354 Cs-CdsCdsHH Cs-(Cds-Cds)(Cds-Cds)HH -355 Cs-(Cds-Od)(Cds-Od)HH -7.6 5.82 5.03 7.44 9.16 10.49 12.17 13.57 13.57 0.16 0.1 0.1 Cs-COCOHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000 -356 Cs-(Cds-Od)(Cds-Cd)HH Cs-(Cds-Od)(Cds-Cds)HH -357 Cs-(Cds-Od)(Cds-Cds)HH -3.8 6.31 4.75 7.11 8.92 10.32 12.16 13.61 13.61 0.16 0.1 0.1 Cs-COCdHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000 -358 Cs-(Cds-Od)(Cds-Cdd)HH Cs-(Cds-Od)(Cds-Cdd-Cd)HH -359 Cs-(Cds-Od)(Cds-Cdd-Od)HH Cs-(Cds-Cdd-Od)CsHH -360 Cs-(Cds-Od)(Cds-Cdd-Cd)HH Cs-(Cds-Od)(Cds-Cds)HH -361 Cs-(Cds-Cd)(Cds-Cd)HH Cs-(Cds-Cds)(Cds-Cds)HH -362 Cs-(Cds-Cds)(Cds-Cds)HH -4.29 10.2 4.7 6.8 8.4 9.6 11.3 12.6 14.4 0.16 0.1 0.1 Cs-CdCdHH BENSON -363 Cs-(Cds-Cdd)(Cds-Cds)HH Cs-(Cds-Cdd-Cd)(Cds-Cds)HH -364 Cs-(Cds-Cdd-Od)(Cds-Cds)HH Cs-(Cds-Cdd-Od)CsHH -365 Cs-(Cds-Cdd-Cd)(Cds-Cds)HH Cs-(Cds-Cds)(Cds-Cds)HH -366 Cs-(Cds-Cdd)(Cds-Cdd)HH Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH -367 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)HH -5.301 7.18 6.68 8.28 9.58 10.61 12.04 13.13 14.87 0.16 0.1 0.1 {C/H2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -368 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)HH Cs-(Cds-Cdd-Od)(Cds-Cds)HH -369 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH Cs-(Cds-Cds)(Cds-Cds)HH -370 Cs-CtCsHH -4.73 10.3 4.95 6.56 7.93 9.08 10.86 12.19 14.2 0.28 0.07 0.08 Cs-CtCsHH BENSON -371 Cs-CtCdsHH Cs-(Cds-Cds)CtHH -372 Cs-(Cds-Od)CtHH -5.4 7.68 3.85 6.22 8.01 9.43 11.29 12.76 12.76 0.28 0.07 0.08 Cs-COCtHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000 -373 Cs-(Cds-Cd)CtHH Cs-(Cds-Cds)CtHH -374 Cs-(Cds-Cds)CtHH -3.49 9.31 4.4 6.33 7.9 9.16 10.93 12.29 13.43 0.28 0.07 0.08 Cs-CtCdHH RAMAN & GREEN JPCA 2002, 106, 11141-11149 -375 Cs-(Cds-Cdd)CtHH Cs-(Cds-Cdd-Cd)CtHH -376 Cs-(Cds-Cdd-Od)CtHH Cs-(Cds-Cdd-Od)(Cds-Cds)HH -377 Cs-(Cds-Cdd-Cd)CtHH Cs-(Cds-Cds)CtHH -378 Cs-CtCtHH -0.82 10.04 4 6.07 7.71 9.03 10.88 12.3 12.48 0.28 0.07 0.08 Cs-CtCtHH RAMAN & GREEN JPCA 2002, 106, 11141-11149 -379 Cs-CbCsHH -4.86 9.34 5.84 7.61 8.98 10.01 11.49 12.54 13.76 0.2 0.19 0.1 Cs-CbCsHH BENSON -380 Cs-CbCdsHH Cs-(Cds-Cds)CbHH -381 Cs-(Cds-Od)CbHH -5.4 5.89 5.38 7.59 9.25 10.51 12.19 13.52 13.52 0.2 0.19 0.1 Cs-COCbHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000 -382 Cs-(Cds-Cd)CbHH Cs-(Cds-Cds)CbHH -383 Cs-(Cds-Cds)CbHH -4.29 2 4.51 6.76 8.61 10.01 11.97 13.4 15.47 0.2 0.19 0.2 Cs-CbCdHH Hf=Stein S,Cp=3D mopac nov99 -384 Cs-(Cds-Cdd)CbHH Cs-(Cds-Cdd-Cd)CbHH -385 Cs-(Cds-Cdd-Od)CbHH Cs-(Cds-Cdd-Od)(Cds-Cds)HH -386 Cs-(Cds-Cdd-Cd)CbHH Cs-(Cds-Cds)CbHH -387 Cs-CbCtHH -4.29 9.84 4.28 6.43 8.16 9.5 11.36 12.74 13.7 0.28 0.07 0.08 Cs-CbCtHH Hf=Stein S,Cp=3D mopac nov99 -388 Cs-CbCbHH -4.29 8.07 5.67 7.7 9.31 10.52 12.21 13.47 15.11 0.2 0.19 0.2 Cs-CbCbHH Hf=3Dbsn/Cs/Cd2/H2 S,Cp=3D mopac nov99 -389 Cs-CCCH Cs-CsCsCsH -390 Cs-CsCsCsH -1.9 -12.07 4.54 6 7.17 8.05 9.31 10.05 11.17 0.15 0.07 0.07 Cs-CsCsCsH BENSON -391 Cs-CdsCsCsH Cs-(Cds-Cds)CsCsH -392 Cs-(Cds-Od)CsCsH -1.7 -11.7 4.16 5.91 7.34 8.19 9.46 10.19 10.19 0.27 0.15 0.13 Cs-COCsCsH BOZZELLI - BENSON Hf, S, -C/C2Cd/H =3D Cp !!!WARNING! Cp1500 value taken as Cp1000 -393 Cs-(Cds-Cd)CsCsH Cs-(Cds-Cds)CsCsH -394 Cs-(Cds-Cds)CsCsH -1.48 -11.69 4.16 5.91 7.34 8.19 9.46 10.19 11.28 0.27 0.15 0.13 Cs-CdCsCsH BENSON -395 Cs-(Cds-Cdd)CsCsH Cs-(Cds-Cdd-Cd)CsCsH -396 Cs-(Cds-Cdd-Od)CsCsH -3.634 -12.31 4.96 6.35 7.61 8.54 9.65 10.35 11.19 0.27 0.15 0.13 {C/C2/CCO/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -397 Cs-(Cds-Cdd-Cd)CsCsH -1.48 -11.69 4.16 5.91 7.34 8.19 9.46 10.19 11.28 0.27 0.15 0.13 Cs-CdCsCsH BENSON -398 Cs-CtCsCsH -1.72 -11.19 3.99 5.61 6.85 7.78 9.1 9.9 11.12 0.27 0.15 0.13 Cs-CtCsCsH BENSON -399 Cs-CbCsCsH -0.98 -12.15 4.88 6.66 7.9 8.75 9.73 10.25 10.68 0.27 0.15 0.13 Cs-CbCsCsH BENSON -400 Cs-CdsCdsCsH Cs-(Cds-Cds)(Cds-Cds)CsH -401 Cs-(Cds-Od)(Cds-Od)CsH Cs-CsCsCsH -402 Cs-(Cds-Od)(Cds-Cd)CsH Cs-(Cds-Od)(Cds-Cds)CsH -403 Cs-(Cds-Od)(Cds-Cds)CsH Cs-(Cds-Od)CsCsH -404 Cs-(Cds-Od)(Cds-Cdd)CsH Cs-(Cds-Od)(Cds-Cdd-Cd)CsH -405 Cs-(Cds-Od)(Cds-Cdd-Od)CsH Cs-(Cds-Cdd-Od)CsCsH -406 Cs-(Cds-Od)(Cds-Cdd-Cd)CsH Cs-(Cds-Od)(Cds-Cds)CsH -407 Cs-(Cds-Cd)(Cds-Cd)CsH Cs-(Cds-Cds)(Cds-Cds)CsH -408 Cs-(Cds-Cds)(Cds-Cds)CsH -1.1 -13.03 5.28 6.54 7.67 8.48 9.45 10.18 11.24 0.27 0.15 0.13 Cs-CdCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149 -409 Cs-(Cds-Cdd)(Cds-Cds)CsH Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH -410 Cs-(Cds-Cdd-Od)(Cds-Cds)CsH Cs-(Cds-Cdd-Od)CsCsH -411 Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH Cs-(Cds-Cds)(Cds-Cds)CsH -412 Cs-(Cds-Cdd)(Cds-Cdd)CsH Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH -413 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH -3.714 -14.12 6.33 7.96 9.13 9.91 10.7 11.19 11.81 0.27 0.15 0.13 {C/C/H/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -414 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsH Cs-(Cds-Cdd-Od)(Cds-Cds)CsH -415 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH Cs-(Cds-Cds)(Cds-Cds)CsH -416 Cs-CtCdsCsH Cs-(Cds-Cds)CtCsH -417 Cs-(Cds-Od)CtCsH Cs-(Cds-Od)(Cds-Cds)CsH -418 Cs-(Cds-Cd)CtCsH Cs-(Cds-Cds)CtCsH -419 Cs-(Cds-Cds)CtCsH -6.9 -13.48 5.55 7.21 8.39 9.17 10 10.61 10.51 0.27 0.15 0.13 Cs-CtCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149 -420 Cs-(Cds-Cdd)CtCsH Cs-(Cds-Cdd-Cd)CtCsH -421 Cs-(Cds-Cdd-Od)CtCsH Cs-(Cds-Cdd-Od)(Cds-Cds)CsH -422 Cs-(Cds-Cdd-Cd)CtCsH Cs-(Cds-Cds)CtCsH -423 Cs-CbCdsCsH Cs-(Cds-Cds)CbCsH -424 Cs-(Cds-Od)CbCsH Cs-(Cds-Od)(Cds-Cds)CsH -425 Cs-(Cds-Cd)CbCsH Cs-(Cds-Cds)CbCsH -426 Cs-(Cds-Cds)CbCsH -1.56 -11.77 4.5 6.57 8.07 8.89 9.88 10.39 10.79 0.27 0.15 0.13 Cs-CbCdCsH BOZZELLI =3D Cs/Cs2/Cd/H + (Cs/Cs2/Cb/H - Cs/Cs3/H) -427 Cs-(Cds-Cdd)CbCsH Cs-(Cds-Cdd-Cd)CbCsH -428 Cs-(Cds-Cdd-Od)CbCsH Cs-(Cds-Cdd-Od)(Cds-Cds)CsH -429 Cs-(Cds-Cdd-Cd)CbCsH Cs-(Cds-Cds)CbCsH -430 Cs-CtCtCsH 1.72 -11.61 3.27 5.32 6.9 8.03 9.33 10.21 9.38 0.27 0.15 0.13 Cs-CtCtCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149 -431 Cs-CbCtCsH -1.55 -11.65 4.33 6.27 7.58 8.48 9.52 10.1 10.63 0.27 0.15 0.13 Cs-CbCtCsH BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Ct/H - Cs/Cs3/H) -432 Cs-CbCbCsH -1.06 -12.23 5.22 7.32 8.63 8.45 10.15 10.45 10.89 0.27 0.15 0.13 Cs-CbCbCsCs BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Cb/H - Cs/Cs3/H) -433 Cs-CdsCdsCdsH Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H -434 Cs-(Cds-Od)(Cds-Od)(Cds-Od)H Cs-CsCsCsH -435 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)H Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H -436 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H Cs-(Cds-Od)(Cds-Od)CsH -437 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)H Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H -438 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)H Cs-(Cds-Cdd-Od)CsCsH -439 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H -440 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)H Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H -441 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H Cs-(Cds-Od)CsCsH -442 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)H Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H -443 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H Cs-(Cds-Od)(Cds-Cdd-Od)CsH -444 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H -445 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)H Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H -446 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH -447 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H -448 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H -449 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H -450 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H 0.41 -11.82 4.51 5.96 7.13 7.98 9.06 9.9 11.23 0.27 0.15 0.13 Cs-CdCdCdH RAMAN & GREEN JPC 2002 -451 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H -452 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H Cs-(Cds-Cdd-Od)CsCsH -453 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H -454 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H -455 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH -456 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H -457 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H -458 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H -459 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H -460 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H -461 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H -462 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H -463 Cs-CtCdsCdsH Cs-(Cds-Cds)(Cds-Cds)CtH -464 Cs-(Cds-Od)(Cds-Od)CtH Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H -465 Cs-(Cds-Od)(Cds-Cd)CtH Cs-(Cds-Od)(Cds-Cds)CtH -466 Cs-(Cds-Od)(Cds-Cds)CtH Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H -467 Cs-(Cds-Od)(Cds-Cdd)CtH Cs-(Cds-Od)(Cds-Cdd-Cd)CtH -468 Cs-(Cds-Od)(Cds-Cdd-Od)CtH Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H -469 Cs-(Cds-Od)(Cds-Cdd-Cd)CtH Cs-(Cds-Od)(Cds-Cds)CtH -470 Cs-(Cds-Cd)(Cds-Cd)CtH Cs-(Cds-Cds)(Cds-Cds)CtH -471 Cs-(Cds-Cds)(Cds-Cds)CtH 1.88 -13.75 6.68 7.85 8.62 9.16 9.81 10.42 10.49 0.27 0.15 0.13 Cs-CtCdCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149 -472 Cs-(Cds-Cdd)(Cds-Cds)CtH Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH -473 Cs-(Cds-Cdd-Od)(Cds-Cds)CtH Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H -474 Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH Cs-(Cds-Cds)(Cds-Cds)CtH -475 Cs-(Cds-Cdd)(Cds-Cdd)CtH Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH -476 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtH Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H -477 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtH Cs-(Cds-Cdd-Od)(Cds-Cds)CtH -478 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH Cs-(Cds-Cds)(Cds-Cds)CtH -479 Cs-CbCdsCdsH Cs-(Cds-Cds)(Cds-Cds)CbH -480 Cs-(Cds-Od)(Cds-Od)CbH Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H -481 Cs-(Cds-Od)(Cds-Cd)CbH Cs-(Cds-Od)(Cds-Cds)CbH -482 Cs-(Cds-Od)(Cds-Cds)CbH Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H -483 Cs-(Cds-Od)(Cds-Cdd)CbH Cs-(Cds-Od)(Cds-Cdd-Cd)CbH -484 Cs-(Cds-Od)(Cds-Cdd-Od)CbH Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H -485 Cs-(Cds-Od)(Cds-Cdd-Cd)CbH Cs-(Cds-Od)(Cds-Cds)CbH -486 Cs-(Cds-Cd)(Cds-Cd)CbH Cs-(Cds-Cds)(Cds-Cds)CbH -487 Cs-(Cds-Cds)(Cds-Cds)CbH -1.39 -11.39 4.12 6.51 8.24 9 10.03 10.53 10.89 0.27 0.15 0.13 Cs-CbCdCdH BOZZELLI =3D Cs/Cs/Cd2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H) -488 Cs-(Cds-Cdd)(Cds-Cds)CbH Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH -489 Cs-(Cds-Cdd-Od)(Cds-Cds)CbH Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H -490 Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH Cs-(Cds-Cds)(Cds-Cds)CbH -491 Cs-(Cds-Cdd)(Cds-Cdd)CbH Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH -492 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbH Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H -493 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbH Cs-(Cds-Cdd-Od)(Cds-Cds)CbH -494 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH Cs-(Cds-Cds)(Cds-Cds)CbH -495 Cs-CtCtCdsH Cs-CtCt(Cds-Cds)H -496 Cs-CtCt(Cds-Od)H Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H -497 Cs-CtCt(Cds-Cd)H Cs-CtCt(Cds-Cds)H -498 Cs-CtCt(Cds-Cds)H 4.73 -11.46 3.58 5.68 7.11 8.12 9.27 10.13 9.44 0.27 0.15 0.13 Cs-CtCtCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149 -499 Cs-CtCt(Cds-Cdd)H Cs-CtCt(Cds-Cdd-Cd)H -500 Cs-CtCt(Cds-Cdd-Od)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H -501 Cs-CtCt(Cds-Cdd-Cd)H Cs-CtCt(Cds-Cds)H -502 Cs-CbCtCdsH Cs-CbCt(Cds-Cds)H -503 Cs-CbCt(Cds-Od)H Cs-(Cds-Od)(Cds-Cds)CtH -504 Cs-CbCt(Cds-Cd)H Cs-CbCt(Cds-Cds)H -505 Cs-CbCt(Cds-Cds)H Cs-(Cds-Cds)(Cds-Cds)CtH -506 Cs-CbCt(Cds-Cdd)H Cs-CbCt(Cds-Cdd-Cd)H -507 Cs-CbCt(Cds-Cdd-Od)H Cs-(Cds-Cdd-Od)(Cds-Cds)CtH -508 Cs-CbCt(Cds-Cdd-Cd)H Cs-CbCt(Cds-Cds)H -509 Cs-CbCbCdsH Cs-CbCb(Cds-Cds)H -510 Cs-CbCb(Cds-Od)H Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H -511 Cs-CbCb(Cds-Cds)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H -512 Cs-CbCb(Cds-Cdd)H Cs-CbCb(Cds-Cdd-Cd)H -513 Cs-CbCb(Cds-Cdd-Od)H Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H -514 Cs-CbCb(Cds-Cdd-Cd)H Cs-CbCb(Cds-Cds)H -515 Cs-CtCtCtH 10.11 -10.46 3.03 5.27 6.78 7.88 9.14 10.08 8.47 0.27 0.15 0.13 Cs-CtCtCtH RAMAN & GREEN JPCA 2002, 106, 11141-11149 -516 Cs-CbCtCtH Cs-CtCt(Cds-Cds)H -517 Cs-CbCbCtH Cs-(Cds-Cds)(Cds-Cds)CtH -518 Cs-CbCbCbH -0.34 -12.31 5.56 7.98 9.36 10.15 10.57 10.65 9.7 0.27 0.15 0.13 Cs-CbCbCbH BOZZELLI =3D Cs/Cs/Cb2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H) -519 Cs-CCCC Cs-CsCsCsCs -520 Cs-CsCsCsCs 0.5 -35.1 4.37 6.13 7.36 8.12 8.77 8.76 8.12 0.27 0.15 0.13 Cs-CsCsCsCs BENSON -521 Cs-CdsCsCsCs Cs-(Cds-Cds)CsCsCs -522 Cs-(Cds-Od)CsCsCs 1.4 -34.72 3.99 6.04 7.43 8.26 8.92 8.96 8.23 0.27 0.15 0.13 Cs-COCsCsCs Hf BENSON S,Cp =3D C/Cd/C3 -523 Cs-(Cds-Cd)CsCsCs Cs-(Cds-Cds)CsCsCs -524 Cs-(Cds-Cds)CsCsCs 1.68 -34.72 3.99 6.04 7.43 8.26 8.92 8.96 8.23 0.27 0.15 0.13 Cs-CdCsCsCs BENSON -525 Cs-(Cds-Cdd)CsCsCs Cs-(Cds-Cdd-Cd)CsCsCs -526 Cs-(Cds-Cdd-Od)CsCsCs -2.896 -34.87 4.48 6.06 7.31 8.07 8.59 8.66 8.29 0.27 0.15 0.13 {C/C3/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -527 Cs-(Cds-Cdd-Cd)CsCsCs Cs-(Cds-Cds)CsCsCs -528 Cs-CtCsCsCs 2.81 -35.18 4.37 6.79 8.09 8.78 9.19 8.96 7.63 0.27 0.15 0.13 Cs-CtCsCsCs BENSON -529 Cs-CbCsCsCs 2.81 -35.18 4.37 6.79 8.09 8.78 9.19 8.96 7.63 0.26 0.13 0.13 Cs-CbCsCsCs BENSON -530 Cs-CdsCdsCsCs Cs-(Cds-Cds)(Cds-Cds)CsCs -531 Cs-(Cds-Od)(Cds-Od)CsCs Cs-CsCsCsCs -532 Cs-(Cds-Od)(Cds-Cd)CsCs Cs-(Cds-Od)(Cds-Cds)CsCs -533 Cs-(Cds-Od)(Cds-Cds)CsCs Cs-(Cds-Od)CsCsCs -534 Cs-(Cds-Od)(Cds-Cdd)CsCs Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs -535 Cs-(Cds-Od)(Cds-Cdd-Od)CsCs Cs-(Cds-Cdd-Od)CsCsCs -536 Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs Cs-(Cds-Od)(Cds-Cds)CsCs -537 Cs-(Cds-Cd)(Cds-Cd)CsCs Cs-(Cds-Cds)(Cds-Cds)CsCs -538 Cs-(Cds-Cds)(Cds-Cds)CsCs 1.68 -34.72 3.99 6.04 7.43 8.26 8.92 8.96 8.23 0.26 0.13 0.13 Cs-CdCdCsCs BENSON -539 Cs-(Cds-Cdd)(Cds-Cds)CsCs Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs -540 Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs Cs-(Cds-Cdd-Od)CsCsCs -541 Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs Cs-(Cds-Cds)(Cds-Cds)CsCs -542 Cs-(Cds-Cdd)(Cds-Cdd)CsCs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs -543 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs -2.987 -36.46 6.73 8.1 9.02 9.53 9.66 9.52 8.93 0.26 0.13 0.13 {C/C2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -544 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsCs Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs -545 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs Cs-(Cds-Cds)(Cds-Cds)CsCs -546 Cs-CtCdsCsCs Cs-(Cds-Cds)CtCsCs -547 Cs-(Cds-Od)CtCsCs Cs-(Cds-Od)(Cds-Cds)CsCs -548 Cs-(Cds-Cd)CtCsCs Cs-(Cds-Cds)CtCsCs -549 Cs-(Cds-Cds)CtCsCs 2.99 -34.8 3.99 6.7 8.16 8.92 9.34 9.16 7.14 0.26 0.13 0.13 Cs-CtCdCsCs BOZZELLI =3D Cs/Cs3/Cd + (Cs/Cs3/Ct - Cs/Cs4) -550 Cs-(Cds-Cdd)CtCsCs Cs-(Cds-Cdd-Cd)CtCsCs -551 Cs-(Cds-Cdd-Od)CtCsCs Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs -552 Cs-(Cds-Cdd-Cd)CtCsCs Cs-(Cds-Cds)CtCsCs -553 Cs-CbCdsCsCs Cs-(Cds-Cds)CbCsCs -554 Cs-(Cds-Od)CbCsCs Cs-(Cds-Od)(Cds-Cds)CsCs -555 Cs-(Cds-Cd)CbCsCs Cs-(Cds-Cds)CbCsCs -556 Cs-(Cds-Cds)CbCsCs 2.99 -34.8 3.99 6.7 8.16 8.92 9.34 9.16 7.14 0.26 0.13 0.13 Cs-CbCdCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Cd - Cs/Cs4) -557 Cs-(Cds-Cdd)CbCsCs Cs-(Cds-Cdd-Cd)CbCsCs -558 Cs-(Cds-Cdd-Od)CbCsCs Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs -559 Cs-(Cds-Cdd-Cd)CbCsCs Cs-(Cds-Cds)CbCsCs -560 Cs-CtCtCsCs 1.16 -35.26 3.57 5.98 7.51 8.37 9 9.02 8.34 0.26 0.13 0.13 Cs-CtCtCsCs BOZZELLI =3D Cs/Cs3/Ct + (Cs/Cs3/Ct - Cs/Cs4) -561 Cs-CbCtCsCs 1.16 -35.26 3.57 5.98 7.51 8.37 9 9.02 8.34 0.26 0.13 0.13 Cs-CbCtCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Ct - Cs/Cs4) -562 Cs-CbCbCsCs 1.16 -35.26 3.57 5.98 7.51 8.37 9 9.02 8.34 0.26 0.13 0.13 Cs-CbCbCsCs BENSON -563 Cs-CdsCdsCdsCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs -564 Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs Cs-CsCsCsCs -565 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs -566 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs Cs-(Cds-Od)(Cds-Od)CsCs -567 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cs Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs -568 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs Cs-(Cds-Cdd-Od)CsCsCs -569 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs -570 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs -571 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs Cs-(Cds-Od)CsCsCs -572 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cs Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs -573 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs Cs-(Cds-Od)(Cds-Cdd-Od)CsCs -574 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs -575 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cs Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs -576 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs -577 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs -578 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs -579 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs -580 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs 2.54 -33.96 3.32 5.86 7.57 8.54 9.22 9.36 8.45 0.26 0.13 0.13 Cs-CdCdCdCs BOZZELLI =3D Cs/Cs2/Cd2 + (Cs/Cs3/Cd - Cs/Cs4) -581 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs -582 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs Cs-(Cds-Cdd-Od)CsCsCs -583 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs -584 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs -585 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs -586 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs -587 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs -588 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs -589 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs -590 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs -591 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs -592 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs -593 Cs-CtCdsCdsCs Cs-(Cds-Cds)(Cds-Cds)CtCs -594 Cs-(Cds-Od)(Cds-Od)CtCs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs -595 Cs-(Cds-Od)(Cds-Cd)CtCs Cs-(Cds-Od)(Cds-Cds)CtCs -596 Cs-(Cds-Od)(Cds-Cds)CtCs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs -597 Cs-(Cds-Od)(Cds-Cdd)CtCs Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs -598 Cs-(Cds-Od)(Cds-Cdd-Od)CtCs Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs -599 Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs Cs-(Cds-Od)(Cds-Cds)CtCs -600 Cs-(Cds-Cd)(Cds-Cd)CtCs Cs-(Cds-Cds)(Cds-Cds)CtCs -601 Cs-(Cds-Cds)(Cds-Cds)CtCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs -602 Cs-(Cds-Cdd)(Cds-Cds)CtCs Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs -603 Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs -604 Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs Cs-(Cds-Cds)(Cds-Cds)CtCs -605 Cs-(Cds-Cdd)(Cds-Cdd)CtCs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs -606 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCs Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs -607 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCs Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs -608 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs Cs-(Cds-Cds)(Cds-Cds)CtCs -609 Cs-CbCdsCdsCs Cs-(Cds-Cds)(Cds-Cds)CbCs -610 Cs-(Cds-Od)(Cds-Od)CbCs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs -611 Cs-(Cds-Od)(Cds-Cd)CbCs Cs-(Cds-Od)(Cds-Cds)CbCs -612 Cs-(Cds-Od)(Cds-Cds)CbCs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs -613 Cs-(Cds-Od)(Cds-Cdd)CbCs Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs -614 Cs-(Cds-Od)(Cds-Cdd-Od)CbCs Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs -615 Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs Cs-(Cds-Od)(Cds-Cds)CbCs -616 Cs-(Cds-Cd)(Cds-Cd)CbCs Cs-(Cds-Cds)(Cds-Cds)CbCs -617 Cs-(Cds-Cds)(Cds-Cds)CbCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs -618 Cs-(Cds-Cdd)(Cds-Cds)CbCs Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs -619 Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs -620 Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs Cs-(Cds-Cds)(Cds-Cds)CbCs -621 Cs-(Cds-Cdd)(Cds-Cdd)CbCs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs -622 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCs Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs -623 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCs Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs -624 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs Cs-(Cds-Cds)(Cds-Cds)CbCs -625 Cs-CtCtCdsCs Cs-(Cds-Cds)CtCtCs -626 Cs-(Cds-Od)CtCtCs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs -627 Cs-(Cds-Cd)CtCtCs Cs-(Cds-Cds)CtCtCs -628 Cs-(Cds-Cds)CtCtCs 5.1 -34.88 3.99 7.36 8.89 9.58 9.76 9.16 7.25 0.26 0.13 0.13 Cs-CtCtCdCs BOZZELLI =3D Cs/Cd2/Cs2 + (Cs/Cs3/Ct - Cs/Cs4) -629 Cs-(Cds-Cdd)CtCtCs Cs-(Cds-Cdd-Cd)CtCtCs -630 Cs-(Cds-Cdd-Od)CtCtCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs -631 Cs-(Cds-Cdd-Cd)CtCtCs Cs-(Cds-Cds)CtCtCs -632 Cs-CbCtCdsCs Cs-(Cds-Cds)CbCtCs -633 Cs-(Cds-Od)CbCtCs Cs-(Cds-Od)(Cds-Cds)CtCs -634 Cs-(Cds-Cd)CbCtCs Cs-(Cds-Cds)CbCtCs -635 Cs-(Cds-Cds)CbCtCs 5.1 -34.88 3.99 7.36 8.89 9.58 9.76 9.16 7.25 0.26 0.13 0.13 Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4) -636 Cs-(Cds-Cdd)CbCtCs Cs-(Cds-Cdd-Cd)CbCtCs -637 Cs-(Cds-Cdd-Od)CbCtCs Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs -638 Cs-(Cds-Cdd-Cd)CbCtCs 5.1 -34.88 3.99 7.36 8.89 9.58 9.76 9.16 7.25 0.26 0.13 0.13 Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4) -639 Cs-CbCbCdsCs Cs-(Cds-Cds)CbCbCs -640 Cs-(Cds-Od)CbCbCs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs -641 Cs-(Cds-Cd)CbCbCs Cs-(Cds-Cds)CbCbCs -642 Cs-(Cds-Cds)CbCbCs 5.1 -34.88 3.99 7.36 8.89 9.58 9.76 9.16 7.25 0.26 0.13 0.13 Cs-CbCbCdCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cd - Cs/Cs4) -643 Cs-(Cds-Cdd)CbCbCs Cs-(Cds-Cdd-Cd)CbCbCs -644 Cs-(Cds-Cdd-Od)CbCbCs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs -645 Cs-(Cds-Cdd-Cd)CbCbCs Cs-(Cds-Cds)CbCbCs -646 Cs-CtCtCtCs 6.23 -35.34 4.37 8.11 9.55 10.1 10.03 9.36 6.65 0.26 0.13 0.13 Cs-CtCtCtCs BOZZELLI =3D Cs/Cs2/Ct2 + (Cs/Cs3/Ct - Cs/Cs4) -647 Cs-CbCtCtCs 6.23 -35.34 4.37 8.11 9.55 10.1 10.03 9.36 6.65 0.26 0.13 0.13 Cs-CbCtCtCs BOZZELLI =3D Cs/Cs2/Cb/Ct + (Cs/Cs3/Ct - Cs/Cs4) -648 Cs-CbCbCtCs 6.43 -35.34 4.37 8.11 9.55 10.1 10.03 9.36 6.65 0.26 0.13 0.13 Cs-CbCbCtCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Ct - Cs/Cs4) -649 Cs-CbCbCbCs 6.23 -35.34 4.37 8.11 9.55 10.1 10.03 9.36 6.65 0.26 0.13 0.13 Cs-CbCbCbCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cb - Cs/Cs4) -650 Cs-CdsCdsCdsCds Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -651 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Od) Cs-CsCsCsCs -652 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cd) Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) -653 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs -654 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd) Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd) -655 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)CsCsCs -656 Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) -657 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)(Cds-Cd) Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) -658 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) Cs-(Cds-Od)(Cds-Od)CsCs -659 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cds) Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds) -660 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs -661 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds) Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) -662 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -663 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs -664 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) -665 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) -666 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)(Cds-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) -667 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) Cs-(Cds-Od)CsCsCs -668 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) -669 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) Cs-(Cds-Od)(Cds-Cdd-Od)CsCs -670 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) -671 Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -672 Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs -673 Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -674 Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) -675 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -676 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs -677 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) -678 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -679 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) -680 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -681 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) Cs-CsCsCsCs -682 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) -683 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)CsCsCs -684 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -685 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -686 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs -687 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -688 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -689 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -690 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs -691 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) -692 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -693 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -694 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) -695 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -696 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) -697 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) -698 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -699 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -700 Cs-CtCdsCdsCds Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct -701 Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) -702 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct -703 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) -704 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct -705 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) -706 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct -707 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct -708 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) -709 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Ct Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct -710 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -711 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct -712 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Ct Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct -713 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) -714 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct -715 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct -716 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct -717 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -718 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct -719 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -720 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct -721 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct -722 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) -723 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct -724 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct -725 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct -726 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) -727 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct -728 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct -729 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct -730 Cs-CbCdsCdsCds Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb -731 Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) -732 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb -733 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) -734 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb -735 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) -736 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb -737 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb -738 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) -739 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cb Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb -740 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -741 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb -742 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cb Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb -743 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) -744 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb -745 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb -746 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb -747 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -748 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb -749 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -750 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb -751 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb -752 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) -753 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb -754 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb -755 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb -756 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) -757 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb -758 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb -759 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb -760 Cs-CtCtCdsCds Cs-(Cds-Cds)(Cds-Cds)CtCt -761 Cs-(Cds-Od)(Cds-Od)CtCt Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) -762 Cs-(Cds-Od)(Cds-Cd)CtCt Cs-(Cds-Od)(Cds-Cds)CtCt -763 Cs-(Cds-Od)(Cds-Cds)CtCt Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) -764 Cs-(Cds-Od)(Cds-Cdd)CtCt Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt -765 Cs-(Cds-Od)(Cds-Cdd-Od)CtCt Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -766 Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt Cs-(Cds-Od)(Cds-Cds)CtCt -767 Cs-(Cds-Cd)(Cds-Cd)CtCt Cs-(Cds-Cds)(Cds-Cds)CtCt -768 Cs-(Cds-Cds)(Cds-Cds)CtCt 5.48 -34.5 3.61 7.3 8.97 9.69 9.84 9.42 7.36 0.26 0.13 0.13 Cs-CtCtCdCd BOZZELLI =3D Cs/Cs/Cd/Ct2 + (Cs/Cs3/Cd - Cs/Cs4) -769 Cs-(Cds-Cdd)(Cds-Cds)CtCt Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt -770 Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -771 Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt Cs-(Cds-Cds)(Cds-Cds)CtCt -772 Cs-(Cds-Cdd)(Cds-Cdd)CtCt Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt -773 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) -774 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCt Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt -775 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt Cs-(Cds-Cds)(Cds-Cds)CtCt -776 Cs-CbCtCdsCds Cs-(Cds-Cds)(Cds-Cds)CbCt -777 Cs-(Cds-Od)(Cds-Od)CbCt Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct -778 Cs-(Cds-Od)(Cds-Cd)CbCt Cs-(Cds-Od)(Cds-Cds)CbCt -779 Cs-(Cds-Od)(Cds-Cds)CbCt Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct -780 Cs-(Cds-Od)(Cds-Cdd)CbCt Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt -781 Cs-(Cds-Od)(Cds-Cdd-Od)CbCt Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct -782 Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt Cs-(Cds-Od)(Cds-Cds)CbCt -783 Cs-(Cds-Cd)(Cds-Cd)CbCt Cs-(Cds-Cds)(Cds-Cds)CbCt -784 Cs-(Cds-Cds)(Cds-Cds)CbCt 5.48 -34.5 3.61 7.3 8.97 9.69 9.84 9.42 7.36 0.26 0.13 0.13 Cs-CbCtCdCd BOZZELLI =3D Cs/Cs/Cb/Cd2 + (Cs/Cs3/Ct - Cs/Cs4) -785 Cs-(Cds-Cdd)(Cds-Cds)CbCt Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt -786 Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct -787 Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt Cs-(Cds-Cds)(Cds-Cds)CbCt -788 Cs-(Cds-Cdd)(Cds-Cdd)CbCt Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt -789 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCt Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct -790 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCt Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt -791 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt Cs-(Cds-Cds)(Cds-Cds)CbCt -792 Cs-CbCbCdsCds Cs-(Cds-Cds)(Cds-Cds)CbCb -793 Cs-(Cds-Od)(Cds-Od)CbCb Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) -794 Cs-(Cds-Od)(Cds-Cd)CbCb Cs-(Cds-Od)(Cds-Cds)CbCb -795 Cs-(Cds-Od)(Cds-Cds)CbCb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) -796 Cs-(Cds-Od)(Cds-Cdd)CbCb Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb -797 Cs-(Cds-Od)(Cds-Cdd-Od)CbCb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -798 Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb Cs-(Cds-Od)(Cds-Cds)CbCb -799 Cs-(Cds-Cd)(Cds-Cd)CbCb Cs-(Cds-Cds)(Cds-Cds)CbCb -800 Cs-(Cds-Cds)(Cds-Cds)CbCb 5.48 -34.5 3.61 7.3 8.97 9.69 9.84 9.42 7.36 0.26 0.13 0.13 Cs-CbCbCdCd BOZZELLI =3D Cs/Cs/Cb2/Cd + (Cs/Cs3/Cd - Cs/Cs4) -801 Cs-(Cds-Cdd)(Cds-Cds)CbCb Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb -802 Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -803 Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb Cs-(Cds-Cds)(Cds-Cds)CbCb -804 Cs-(Cds-Cdd)(Cds-Cdd)CbCb Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb -805 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) -806 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCb Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb -807 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb Cs-(Cds-Cds)(Cds-Cds)CbCb -808 Cs-CtCtCtCds Cs-(Cds-Cds)CtCtCt -809 Cs-(Cds-Od)CtCtCt Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) -810 Cs-(Cds-Cds)CtCtCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -811 Cs-(Cds-Cdd)CtCtCt Cs-(Cds-Cdd-Cd)CtCtCt -812 Cs-(Cds-Cdd-Od)CtCtCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -813 Cs-(Cds-Cdd-Cd)CtCtCt Cs-(Cds-Cds)CtCtCt -814 Cs-CbCtCtCds Cs-(Cds-Cds)CbCtCt -815 Cs-(Cds-Od)CbCtCt Cs-(Cds-Od)(Cds-Cds)CtCt -816 Cs-(Cds-Cd)CbCtCt Cs-(Cds-Cds)CbCtCt -817 Cs-(Cds-Cds)CbCtCt Cs-(Cds-Cds)(Cds-Cds)CtCt -818 Cs-(Cds-Cdd)CbCtCt Cs-(Cds-Cdd-Cd)CbCtCt -819 Cs-(Cds-Cdd-Od)CbCtCt Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt -820 Cs-(Cds-Cdd-Cd)CbCtCt Cs-(Cds-Cds)CbCtCt -821 Cs-CbCbCtCds Cs-(Cds-Cds)CbCbCt -822 Cs-(Cds-Od)CbCbCt Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct -823 Cs-(Cds-Cd)CbCbCt Cs-(Cds-Cds)CbCbCt -824 Cs-(Cds-Cds)CbCbCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct -825 Cs-(Cds-Cdd)CbCbCt Cs-(Cds-Cdd-Cd)CbCbCt -826 Cs-(Cds-Cdd-Od)CbCbCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct -827 Cs-(Cds-Cdd-Cd)CbCbCt Cs-(Cds-Cds)CbCbCt -828 Cs-CbCbCbCds Cs-(Cds-Cds)CbCbCb -829 Cs-(Cds-Od)CbCbCb Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) -830 Cs-(Cds-Cd)CbCbCb Cs-(Cds-Cds)CbCbCb -831 Cs-(Cds-Cds)CbCbCb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -832 Cs-(Cds-Cdd)CbCbCb Cs-(Cds-Cdd-Cd)CbCbCb -833 Cs-(Cds-Cdd-Od)CbCbCb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) -834 Cs-(Cds-Cdd-Cd)CbCbCb Cs-(Cds-Cds)CbCbCb -835 Cs-CtCtCtCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -836 Cs-CbCtCtCt Cs-(Cds-Cds)CtCtCt -837 Cs-CbCbCtCt Cs-(Cds-Cds)(Cds-Cds)CtCt -838 Cs-CbCbCbCt Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct -839 Cs-CbCbCbCb Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) -840 Cs-CCCOs Cs-CsCsCsOs -841 Cs-CsCsCsOs -6.6 -33.56 4.33 6.19 7.25 7.7 8.2 8.24 8.24 0.4 0.2 0.2 Cs-OCsCsCs BENSON !!!WARNING! Cp1500 value taken as Cp1000 -842 Cs-CdsCsCsOs Cs-(Cds-Cds)CsCsOs -843 Cs-(Cds-Od)CsCsOs -3.6 -34.72 3.99 6.04 7.43 8.26 8.92 8.96 8.23 0.4 0.2 0.2 Cs-OCOCsCs Hf BENSON S,Cp =3D C/Cd/C3 -844 Cs-(Cds-Cd)CsCsOs Cs-(Cds-Cds)CsCsOs -845 Cs-(Cds-Cds)CsCsOs -6.6 -32.56 4.63 6.79 7.95 8.4 8.8 8.44 8.44 0.4 0.2 0.2 Cs-OCdCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000 -846 Cs-(Cds-Cdd)CsCsOs Cs-(Cds-Cdd-Cd)CsCsOs -847 Cs-(Cds-Cdd-Od)CsCsOs -9.725 -36.5 8.39 9.66 10.03 10.07 9.64 9.26 8.74 0.4 0.2 0.2 {C/CCO/O/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -848 Cs-(Cds-Cdd-Cd)CsCsOs Cs-(Cds-Cds)CsCsOs -849 Cs-OsCtCsCs Cs-(Cds-Cds)CsCsOs -850 Cs-CbCsCsOs -6.6 -32.56 4.63 6.79 7.95 8.4 8.8 8.44 8.44 0.4 0.2 0.2 Cs-OCbCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000 -851 Cs-CdsCdsCsOs Cs-(Cds-Cds)(Cds-Cds)CsOs -852 Cs-(Cds-Od)(Cds-Od)CsOs Cs-CsCsCsOs -853 Cs-(Cds-Od)(Cds-Cd)CsOs Cs-(Cds-Od)(Cds-Cds)CsOs -854 Cs-(Cds-Od)(Cds-Cds)CsOs Cs-(Cds-Od)CsCsOs -855 Cs-(Cds-Od)(Cds-Cdd)CsOs Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs -856 Cs-(Cds-Od)(Cds-Cdd-Od)CsOs Cs-(Cds-Cdd-Od)CsCsOs -857 Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs Cs-(Cds-Od)(Cds-Cds)CsOs -858 Cs-(Cds-Cd)(Cds-Cd)CsOs Cs-(Cds-Cds)(Cds-Cds)CsOs -859 Cs-(Cds-Cds)(Cds-Cds)CsOs -8.01 -34.34 3.61 5.98 7.51 8.37 9 9.02 8.34 0.4 0.2 0.2 Cs-OCdCdCs Hf jwb 697 S,Cp from C/Cd2/C2 -860 Cs-(Cds-Cdd)(Cds-Cds)CsOs Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs -861 Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs Cs-(Cds-Cdd-Od)CsCsOs -862 Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs Cs-(Cds-Cds)(Cds-Cds)CsOs -863 Cs-(Cds-Cdd)(Cds-Cdd)CsOs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs -864 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs Cs-(Cds-Cds)(Cds-Cds)CsOs -865 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsOs Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs -866 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs Cs-(Cds-Cds)(Cds-Cds)CsOs -867 Cs-CtCdsCsOs Cs-(Cds-Cds)CtCsOs -868 Cs-(Cds-Od)CtCsOs Cs-(Cds-Od)(Cds-Cds)CsOs -869 Cs-(Cds-Cd)CtCsOs Cs-(Cds-Cds)CtCsOs -870 Cs-(Cds-Cds)CtCsOs Cs-(Cds-Cds)(Cds-Cds)CsOs -871 Cs-(Cds-Cdd)CtCsOs Cs-(Cds-Cdd-Cd)CtCsOs -872 Cs-(Cds-Cdd-Od)CtCsOs Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs -873 Cs-(Cds-Cdd-Cd)CtCsOs Cs-(Cds-Cds)CtCsOs -874 Cs-CbCdsCsOs Cs-(Cds-Cds)CbCsOs -875 Cs-(Cds-Od)CbCsOs Cs-(Cds-Od)(Cds-Cds)CsOs -876 Cs-(Cds-Cd)CbCsOs Cs-(Cds-Cds)CbCsOs -877 Cs-(Cds-Cds)CbCsOs Cs-(Cds-Cds)(Cds-Cds)CsOs -878 Cs-(Cds-Cdd)CbCsOs Cs-(Cds-Cdd-Cd)CbCsOs -879 Cs-(Cds-Cdd-Od)CbCsOs Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs -880 Cs-(Cds-Cdd-Cd)CbCsOs Cs-(Cds-Cds)CbCsOs -881 Cs-CtCtCsOs Cs-(Cds-Cds)(Cds-Cds)CsOs -882 Cs-CbCtCsOs Cs-(Cds-Cds)CtCsOs -883 Cs-CbCbCsOs Cs-(Cds-Cds)(Cds-Cds)CsOs -884 Cs-CdsCdsCdsOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -885 Cs-(Cds-Od)(Cds-Od)(Cds-Od)Os Cs-CsCsCsOs -886 Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Os Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os -887 Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os Cs-(Cds-Od)(Cds-Od)CsOs -888 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Os Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os -889 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Os Cs-(Cds-Cdd-Od)CsCsOs -890 Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os -891 Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Os Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os -892 Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os Cs-(Cds-Od)CsCsOs -893 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Os Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os -894 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os Cs-(Cds-Od)(Cds-Cdd-Od)CsOs -895 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os -896 Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Os Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os -897 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs -898 Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os -899 Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os -900 Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -901 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os Cs-CsCsCsOs -902 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os -903 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os Cs-(Cds-Cdd-Od)CsCsOs -904 Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -905 Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Os Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os -906 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs -907 Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os -908 Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -909 Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Os Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os -910 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -911 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os -912 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os -913 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -914 Cs-CtCdsCdsOs Cs-(Cds-Cds)(Cds-Cds)CtOs -915 Cs-(Cds-Od)(Cds-Od)CtOs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os -916 Cs-(Cds-Od)(Cds-Cd)CtOs Cs-(Cds-Od)(Cds-Cds)CtOs -917 Cs-(Cds-Od)(Cds-Cds)CtOs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os -918 Cs-(Cds-Od)(Cds-Cdd)CtOs Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs -919 Cs-(Cds-Od)(Cds-Cdd-Od)CtOs Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os -920 Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs Cs-(Cds-Od)(Cds-Cds)CtOs -921 Cs-(Cds-Cd)(Cds-Cd)CtOs Cs-(Cds-Cds)(Cds-Cds)CtOs -922 Cs-(Cds-Cds)(Cds-Cds)CtOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -923 Cs-(Cds-Cdd)(Cds-Cds)CtOs Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs -924 Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os -925 Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs Cs-(Cds-Cds)(Cds-Cds)CtOs -926 Cs-(Cds-Cdd)(Cds-Cdd)CtOs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs -927 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtOs Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os -928 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtOs Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs -929 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs Cs-(Cds-Cds)(Cds-Cds)CtOs -930 Cs-CbCdsCdsOs Cs-(Cds-Cds)(Cds-Cds)CbOs -931 Cs-(Cds-Od)(Cds-Od)CbOs Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os -932 Cs-(Cds-Od)(Cds-Cd)CbOs Cs-(Cds-Od)(Cds-Cds)CbOs -933 Cs-(Cds-Od)(Cds-Cds)CbOs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os -934 Cs-(Cds-Od)(Cds-Cdd)CbOs Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs -935 Cs-(Cds-Od)(Cds-Cdd-Od)CbOs Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os -936 Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs Cs-(Cds-Od)(Cds-Cds)CbOs -937 Cs-(Cds-Cd)(Cds-Cd)CbOs Cs-(Cds-Cds)(Cds-Cds)CbOs -938 Cs-(Cds-Cds)(Cds-Cds)CbOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -939 Cs-(Cds-Cdd)(Cds-Cds)CbOs Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs -940 Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os -941 Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs Cs-(Cds-Cds)(Cds-Cds)CbOs -942 Cs-(Cds-Cdd)(Cds-Cdd)CbOs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs -943 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbOs Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os -944 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbOs Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs -945 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs Cs-(Cds-Cds)(Cds-Cds)CbOs -946 Cs-CtCtCdsOs Cs-(Cds-Cds)CtCtOs -947 Cs-(Cds-Od)CtCtOs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os -948 Cs-(Cds-Cd)CtCtOs Cs-(Cds-Cds)CtCtOs -949 Cs-(Cds-Cds)CtCtOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -950 Cs-(Cds-Cdd)CtCtOs Cs-(Cds-Cdd-Cd)CtCtOs -951 Cs-(Cds-Cdd-Od)CtCtOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os -952 Cs-(Cds-Cdd-Cd)CtCtOs Cs-(Cds-Cds)CtCtOs -953 Cs-CbCtCdsOs Cs-(Cds-Cds)CbCtOs -954 Cs-(Cds-Od)CbCtOs Cs-(Cds-Od)(Cds-Cds)CtOs -955 Cs-(Cds-Cd)CbCtOs Cs-(Cds-Cds)CbCtOs -956 Cs-(Cds-Cds)CbCtOs Cs-(Cds-Cds)(Cds-Cds)CtOs -957 Cs-(Cds-Cdd)CbCtOs Cs-(Cds-Cdd-Cd)CbCtOs -958 Cs-(Cds-Cdd-Od)CbCtOs Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs -959 Cs-(Cds-Cdd-Cd)CbCtOs Cs-(Cds-Cds)CbCtOs -960 Cs-CbCbCdsOs Cs-(Cds-Cds)CbCbOs -961 Cs-(Cds-Od)CbCbOs Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os -962 Cs-(Cds-Cd)CbCbOs Cs-(Cds-Cds)CbCbOs -963 Cs-(Cds-Cds)CbCbOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -964 Cs-(Cds-Cdd)CbCbOs Cs-(Cds-Cdd-Cd)CbCbOs -965 Cs-(Cds-Cdd-Od)CbCbOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os -966 Cs-(Cds-Cdd-Cd)CbCbOs Cs-(Cds-Cds)CbCbOs -967 Cs-CtCtCtOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -968 Cs-CbCtCtOs Cs-(Cds-Cds)CtCtOs -969 Cs-CbCbCtOs Cs-(Cds-Cds)(Cds-Cds)CtOs -970 Cs-CbCbCbOs Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os -971 Cs-CCOsOs Cs-CsCsOsOs -972 Cs-CsCsOsOs -9.77 -33.18 3.8 6.09 7.3 7.78 8.24 8.24 8.24 0.4 0.2 0.2 Cs-OOCsCs BOZZELLI =3D C/C3/O - (C/C2/H2 - C/C/H2/O) !!!WARNING! Cp1500 value taken as Cp1000 -973 Cs-CdsCsOsOs Cs-(Cds-Cds)CsOsOs -974 Cs-(Cds-Od)CsOsOs Cs-CsCsOsOs -975 Cs-(Cds-Cd)CsOsOs Cs-(Cds-Cds)CsOsOs -976 Cs-(Cds-Cds)CsOsOs Cs-CsCsOsOs -977 Cs-(Cds-Cdd)CsOsOs Cs-(Cds-Cdd-Cd)CsOsOs -978 Cs-(Cds-Cdd-Od)CsOsOs Cs-(Cds-Cds)CsOsOs -979 Cs-(Cds-Cdd-Cd)CsOsOs Cs-(Cds-Cds)CsOsOs -980 Cs-CdsCdsOsOs Cs-(Cds-Cds)(Cds-Cds)OsOs -981 Cs-(Cds-Od)(Cds-Od)OsOs Cs-CsCsOsOs -982 Cs-(Cds-Od)(Cds-Cd)OsOs Cs-(Cds-Od)(Cds-Cds)OsOs -983 Cs-(Cds-Od)(Cds-Cds)OsOs Cs-(Cds-Od)CsOsOs -984 Cs-(Cds-Od)(Cds-Cdd)OsOs Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs -985 Cs-(Cds-Od)(Cds-Cdd-Od)OsOs Cs-(Cds-Cdd-Od)CsOsOs -986 Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs Cs-(Cds-Od)(Cds-Cds)OsOs -987 Cs-(Cds-Cd)(Cds-Cd)OsOs Cs-(Cds-Cds)(Cds-Cds)OsOs -988 Cs-(Cds-Cds)(Cds-Cds)OsOs Cs-CsCsOsOs -989 Cs-(Cds-Cdd)(Cds-Cds)OsOs Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs -990 Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs Cs-(Cds-Cdd-Od)CsOsOs -991 Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs Cs-(Cds-Cds)(Cds-Cds)OsOs -992 Cs-(Cds-Cdd)(Cds-Cdd)OsOs Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs -993 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsOs Cs-(Cds-Cds)(Cds-Cds)OsOs -994 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsOs Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs -995 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs Cs-(Cds-Cds)(Cds-Cds)OsOs -996 Cs-CtCsOsOs Cs-(Cds-Cds)CsOsOs -997 Cs-CtCdsOsOs Cs-(Cds-Cds)CtOsOs -998 Cs-(Cds-Od)CtOsOs Cs-(Cds-Od)(Cds-Cds)OsOs -999 Cs-(Cds-Cd)CtOsOs Cs-(Cds-Cds)CtOsOs -1000 Cs-(Cds-Cds)CtOsOs Cs-(Cds-Cds)(Cds-Cds)OsOs -1001 Cs-(Cds-Cdd)CtOsOs Cs-(Cds-Cdd-Cd)CtOsOs -1002 Cs-(Cds-Cdd-Od)CtOsOs Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs -1003 Cs-(Cds-Cdd-Cd)CtOsOs Cs-(Cds-Cds)CtOsOs -1004 Cs-CtCtOsOs Cs-(Cds-Cds)(Cds-Cds)OsOs -1005 Cs-CbCsOsOs Cs-(Cds-Cds)CsOsOs -1006 Cs-CbCdsOsOs Cs-(Cds-Cds)CbOsOs -1007 Cs-(Cds-Od)CbOsOs Cs-(Cds-Od)(Cds-Cds)OsOs -1008 Cs-(Cds-Cd)CbOsOs Cs-(Cds-Cds)CbOsOs -1009 Cs-(Cds-Cds)CbOsOs Cs-(Cds-Cds)(Cds-Cds)OsOs -1010 Cs-(Cds-Cdd)CbOsOs Cs-(Cds-Cdd-Cd)CbOsOs -1011 Cs-(Cds-Cdd-Od)CbOsOs Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs -1012 Cs-(Cds-Cdd-Cd)CbOsOs Cs-(Cds-Cds)CbOsOs -1013 Cs-CbCtOsOs Cs-(Cds-Cds)CtOsOs -1014 Cs-CbCbOsOs Cs-(Cds-Cds)(Cds-Cds)OsOs -1015 Cs-COsOsOs Cs-CsOsOsOs -1016 Cs-CsOsOsOs -19 -33.56 4.33 6.19 7.25 7.7 8.2 8.24 8.24 0.4 0.2 0.2 Cs-OOOCs BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000 -1017 Cs-CdsOsOsOs Cs-(Cds-Cds)OsOsOs -1018 Cs-(Cds-Od)OsOsOs Cs-CsOsOsOs -1019 Cs-(Cds-Cd)OsOsOs Cs-(Cds-Cds)OsOsOs -1020 Cs-(Cds-Cds)OsOsOs Cs-CsOsOsOs -1021 Cs-(Cds-Cdd)OsOsOs Cs-(Cds-Cdd-Cd)OsOsOs -1022 Cs-(Cds-Cdd-Od)OsOsOs Cs-(Cds-Cds)OsOsOs -1023 Cs-(Cds-Cdd-Cd)OsOsOs Cs-(Cds-Cds)OsOsOs -1024 Cs-CtOsOsOs Cs-(Cds-Cds)OsOsOs -1025 Cs-CbOsOsOs Cs-(Cds-Cds)OsOsOs -1026 Cs-OsOsOsOs -23 -35.56 4.33 6.13 7.25 7.7 8.2 8.24 8.24 0.4 0.2 0.2 Cs-OOOO BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000 -1027 Cs-COsOsH Cs-CsOsOsH -1028 Cs-CsOsOsH -16 -12.07 5.25 7.1 8.81 9.55 10.31 11.05 11.05 0.24 0.12 0.12 Cs-OOCsH BENSON Hf, BOZZELLI C/C3/H - C/C2/O/H !!!WARNING! Cp1500 value taken as Cp1000 -1029 Cs-CdsOsOsH Cs-(Cds-Cds)OsOsH -1030 Cs-(Cds-Od)OsOsH Cs-CsOsOsH -1031 Cs-(Cds-Cd)OsOsH Cs-(Cds-Cds)OsOsH -1032 Cs-(Cds-Cds)OsOsH Cs-CsOsOsH -1033 Cs-(Cds-Cdd)OsOsH Cs-(Cds-Cdd-Cd)OsOsH -1034 Cs-(Cds-Cdd-Od)OsOsH Cs-(Cds-Cds)OsOsH -1035 Cs-(Cds-Cdd-Cd)OsOsH Cs-(Cds-Cds)OsOsH -1036 Cs-CtOsOsH Cs-(Cds-Cds)OsOsH -1037 Cs-CbOsOsH Cs-(Cds-Cds)OsOsH -1038 Cs-CCOsH Cs-CsCsOsH -1039 Cs-CsCsOsH -7.2 -11 4.8 6.64 8.1 8.73 9.81 10.4 11.51 0.24 0.12 0.12 Cs-OCsCs BENSON: Cp1500 =3D Cp1000*(Cp1500/Cp1000: C/C2Cd/H) -1040 Cs-CdsCsOsH Cs-(Cds-Cds)CsOsH -1041 Cs-(Cds-Od)CsOsH -6 -11.1 4.47 6.82 8.45 9.17 10.24 10.8 11.02 0.24 0.12 0.12 Cs-OCOCsH BOZZELLI -1042 Cs-(Cds-Cd)CsOsH Cs-(Cds-Cds)CsOsH -1043 Cs-(Cds-Cds)CsOsH -6 -11.1 4.47 6.82 8.45 9.17 10.24 10.8 11.02 0.24 0.12 0.12 Cs-OCdCsH BOZZELLI -1044 Cs-(Cds-Cdd)CsOsH Cs-(Cds-Cdd-Cd)CsOsH -1045 Cs-(Cds-Cdd-Od)CsOsH -8.37 -13.04 7.2 8.49 9.33 9.92 10.5 10.92 11.71 0.24 0.12 0.12 {C/CCO/O/C/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -1046 Cs-(Cds-Cdd-Cd)CsOsH Cs-(Cds-Cds)CsOsH -1047 Cs-CdsCdsOsH Cs-(Cds-Cds)(Cds-Cds)OsH -1048 Cs-(Cds-Od)(Cds-Od)OsH Cs-CsCsOsH -1049 Cs-(Cds-Od)(Cds-Cd)OsH Cs-(Cds-Od)(Cds-Cds)OsH -1050 Cs-(Cds-Od)(Cds-Cds)OsH Cs-(Cds-Od)CsOsH -1051 Cs-(Cds-Od)(Cds-Cdd)OsH Cs-(Cds-Od)(Cds-Cdd-Cd)OsH -1052 Cs-(Cds-Od)(Cds-Cdd-Od)OsH Cs-(Cds-Cdd-Od)CsOsH -1053 Cs-(Cds-Od)(Cds-Cdd-Cd)OsH Cs-(Cds-Od)(Cds-Cds)OsH -1054 Cs-(Cds-Cd)(Cds-Cd)OsH Cs-(Cds-Cds)(Cds-Cds)OsH -1055 Cs-(Cds-Cds)(Cds-Cds)OsH -6.67 -10.42 4.21 6.6 8.26 9.05 10.23 10.86 11.04 0.24 0.12 0.12 Cs-OCdCdH BOZZELLI -1056 Cs-(Cds-Cdd)(Cds-Cds)OsH Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH -1057 Cs-(Cds-Cdd-Od)(Cds-Cds)OsH Cs-(Cds-Cdd-Od)CsOsH -1058 Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH Cs-(Cds-Cds)(Cds-Cds)OsH -1059 Cs-(Cds-Cdd)(Cds-Cdd)OsH Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH -1060 Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsH Cs-(Cds-Cds)(Cds-Cds)OsH -1061 Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsH Cs-(Cds-Cdd-Od)(Cds-Cds)OsH -1062 Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH Cs-(Cds-Cds)(Cds-Cds)OsH -1063 Cs-CtCsOsH Cs-(Cds-Cds)CsOsH -1064 Cs-CtCdsOsH Cs-(Cds-Cds)CtOsH -1065 Cs-(Cds-Od)CtOsH Cs-(Cds-Od)(Cds-Cds)OsH -1066 Cs-(Cds-Cd)CtOsH Cs-(Cds-Cds)CtOsH -1067 Cs-(Cds-Cds)CtOsH Cs-(Cds-Cds)(Cds-Cds)OsH -1068 Cs-(Cds-Cdd)CtOsH Cs-(Cds-Cdd-Cd)CtOsH -1069 Cs-(Cds-Cdd-Od)CtOsH Cs-(Cds-Cdd-Od)(Cds-Cds)OsH -1070 Cs-(Cds-Cdd-Cd)CtOsH Cs-(Cds-Cds)CtOsH -1071 Cs-CtCtOsH Cs-(Cds-Cds)(Cds-Cds)OsH -1072 Cs-CbCsOsH -6 -11.1 4.47 6.82 8.45 9.17 10.24 10.8 11.02 0.24 0.12 0.12 Cs-OCbCsH BOZZELLI =3D C/Cd/C/H/O Jul 91 -1073 Cs-CbCdsOsH Cs-(Cds-Cds)CbOsH -1074 Cs-(Cds-Od)CbOsH Cs-(Cds-Od)(Cds-Cds)OsH -1075 Cs-(Cds-Cd)CbOsH Cs-(Cds-Cds)CbOsH -1076 Cs-(Cds-Cds)CbOsH Cs-(Cds-Cds)(Cds-Cds)OsH -1077 Cs-(Cds-Cdd)CbOsH Cs-(Cds-Cdd-Cd)CbOsH -1078 Cs-(Cds-Cdd-Od)CbOsH Cs-(Cds-Cdd-Od)(Cds-Cds)OsH -1079 Cs-(Cds-Cdd-Cd)CbOsH Cs-(Cds-Cds)CbOsH -1080 Cs-CbCtOsH Cs-(Cds-Cds)CtOsH -1081 Cs-CbCbOsH Cs-(Cds-Cds)(Cds-Cds)OsH -1082 Cs-COsHH Cs-CsOsHH -1083 Cs-CsOsHH -8.1 9.8 4.99 6.85 8.3 9.43 11.11 12.33 12.33 0.2 0.1 0.1 Cs-OCsHH BENSON !!!WARNING! Cp1500 value taken as Cp1000 -1084 Cs-CdsOsHH Cs-(Cds-Cds)OsHH -1085 Cs-(Cds-Od)OsHH -5.28 10.17 2.95 6.74 8.53 9.8 11.61 12.65 14.4 0.2 0.1 0.1 Cs-OCOHH jwl 99 cdsQ cc*ocq -1086 Cs-(Cds-Cd)OsHH Cs-(Cds-Cds)OsHH -1087 Cs-(Cds-Cds)OsHH -6.76 9.8 5.12 6.86 8.32 9.49 11.22 12.48 14.4 0.2 0.1 0.1 Cs-OCdHH BOZZELLI Hf PEDLEY c*ccoh C/C/Cd/H2 -1088 Cs-(Cds-Cdd)OsHH Cs-(Cds-Cdd-Cd)OsHH -1089 Cs-(Cds-Cdd-Od)OsHH -8.68 8.43 7.15 8.67 9.75 10.65 11.93 12.97 14.86 0.2 0.1 0.1 {C/CCO/O/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949 -1090 Cs-(Cds-Cdd-Cd)OsHH Cs-(Cds-Cds)OsHH -1091 Cs-CtOsHH -6.76 9.8 5.12 6.86 8.32 9.49 11.22 12.48 14.4 0.2 0.1 0.1 Cs-OCtHH BOZZELLI assigned C/Cd/H2/O -1092 Cs-CbOsHH Cs-(Cds-Cds)OsHH -1093 O Os-CsCs -1094 Od Od-Cd -1095 Od-Cd 0 0 0 0 0 0 0 0 0 0 0 0 In this case the C is treated as the central atom -1096 Od-Od 0 25.19 3.5 3.61 3.72 3.825 4.035 4.175 4.36 0.001 0 0 O2 Kee et al., SAND87-8215B, 1994", we cut it half to account for adding two single Od groups, also the symmetric number is considered too. S(group) = (S(o2) + Rln(sigma))/2 -1097 Os Os-(Cds-Cd)(Cds-Cd) -1098 Os-HH -57.8 46.51 8.03 8.19 8.42 8.68 9.26 9.86 11.26 0.01 0.002 0 O-HH WATER. !!!Using NIST value for H2O, S(group) = S(H2O) + Rln(2) -1099 Os-OsH -16.3 27.83 5.21 5.72 6.17 6.66 7.15 7.61 8.43 0.14 0.07 0.07 O-OH SANDIA 1/2*H2O2 -1100 Os-OsOs 8.85 9.4 2.2 3.64 4.2 4.34 4.62 4.9 4.9 0.16 0.1 0.1 O-OO LAY 1997=20 !!!WARNING! Cp1500 value taken as Cp1000 -1101 Os-CH Os-CsH -1102 Os-CtH -37.9 29.1 4.3 4.5 4.82 5.23 6.02 6.61 7.44 0.16 0.1 0.1 O-CtH BENSON (Assigned O-CsH) -1103 Os-CdsH Os-(Cds-Cd)H -1104 Os-(Cds-Od)H -58.1 24.5 3.8 5 5.8 6.3 7.2 7.8 7.8 0.16 0.1 0.1 O-COH !!!WARNING! Cp1500 value taken as Cp1000 -1105 Os-(Cds-Cd)H -37.9 29.1 4.3 4.5 4.82 5.23 6.02 6.61 7.44 0.16 0.1 0.1 O-CdH BENSON (Assigned O-CsH) -1106 Os-CsH -37.9 29.07 4.3 4.5 4.82 5.23 6.02 6.61 7.44 0.2 0.1 0.1 O-CsH BENSON -1107 Os-CbH -37.9 29.1 4.3 4.5 4.82 5.23 6.02 6.61 7.44 0.16 0.1 0.1 O-CbH BENSON (Assigned O-CsH) -1108 Os-OsC Os-OsCs -1109 Os-OsCt 7 10.8 3.9 4.31 4.6 4.84 5.32 5.8 5.8 0.3 0.15 0.15 O-OCb Hf JWB plot S,Cp assigned O/O/Cd !!!WARNING! Cp1500 value taken as Cp1000 -1110 Os-OsCds Os-Os(Cds-Cd) -1111 Os-Os(Cds-Od) -23.22 9.11 3.53 5.02 5.79 6.08 6.54 6.49 6.49 0.3 0.15 0.15 O-OCO jwl cbsQ 99 cqcho=20 !!!WARNING! Cp1500 value taken as Cp1000 -1112 Os-Os(Cds-Cd) 1.64 10.12 3.5 3.87 3.95 4.15 4.73 4.89 4.89 0.3 0.15 0.15 O-OCd WESTMORELAND S,Cp LAY'9405 !!!WARNING! Cp1500 value taken as Cp1000 -1113 Os-OsCs -5.4 8.54 3.9 4.31 4.6 4.84 5.32 5.8 5.8 0.3 0.15 0.15 O-OCs LAY 1997 !!!WARNING! Cp1500 value taken as Cp1000 -1114 Os-OsCb Os-Os(Cds-Cd) -1115 Os-CC Os-(Cds-Cd)(Cds-Cd) -1116 Os-CtCt Os-(Cds-Cd)(Cds-Cd) -1117 Os-CtCds Os-(Cds-Cd)(Cds-Cd) -1118 Os-Ct(Cds-Od) Os-(Cds-Cd)(Cds-Cd) -1119 Os-Ct(Cds-Cd) Os-(Cds-Cd)(Cds-Cd) -1120 Os-CtCs Os-Cs(Cds-Cd) -1121 Os-CtCb Os-(Cds-Cd)(Cds-Cd) -1122 Os-CdsCds Os-(Cds-Cd)(Cds-Cd) -1123 Os-(Cds-Od)(Cds-Od) -46 2.5 3.45 4.74 5.28 5.74 5.89 6.1 6.1 0.19 0.1 0.1 O-COCO Hf BENSON S,Cp Mopac=3D -1124 Os-(Cds-Od)(Cds-Cd) Os-(Cds-Cd)(Cds-Cd) -1125 Os-(Cds-Cd)(Cds-Cd) -19.61 10 3.4 3.7 3.7 3.8 4.4 4.6 4.8 0.19 0.1 0.1 O-CdCd BOZZELLI -1126 Os-CdsCs Os-Cs(Cds-Cd) -1127 Os-Cs(Cds-Od) -42.19 8.4 3.91 4.31 4.6 4.84 5.32 5.8 5.8 0.19 0.1 0.1 O-COCs BOZZELLI Jul91 S,Cp ABaldwin O/Cs/O !!!WARNING! Cp1500 value taken as Cp1000 -1128 Os-Cs(Cds-Cd) -23.73 9.7 3.91 4.31 4.6 4.84 5.32 5.8 5.8 0.19 0.1 0.1 O-CdCs Hf RADOM vin-oh S A.Baldwin O/Cs/O !!!WARNING! Cp1500 value taken as Cp1000 -1129 Os-CsCs -23.2 8.68 3.4 3.7 3.7 3.8 4.4 4.6 4.6 0.19 0.1 0.1 O-CsCs BENSON !!!WARNING! Cp1500 value taken as Cp1000 -1130 Os-CsCb -22.6 9.7 3.4 3.7 3.7 3.8 4.4 4.6 4.6 0.19 0.1 0.1 O-CbCs REID, PRAUSNITZ and SHERWOOD !!!WARNING! Cp1500 value taken as Cp1000 -1131 Os-CbCb -18.77 13.59 1.19 -0.24 -0.72 -0.51 0.43 1.36 1.75 0.19 0.1 0.1 O-CbCb CHERN 1/97 Hf PEDLEY, Mopac -1132 Si Cs-HHHH -1133 S Os-HH diff --git a/output/RMG_database/thermo_groups/Group_Tree.txt b/output/RMG_database/thermo_groups/Group_Tree.txt index 8cd46a6ca9..cf9992c1be 100644 --- a/output/RMG_database/thermo_groups/Group_Tree.txt +++ b/output/RMG_database/thermo_groups/Group_Tree.txt @@ -1,1145 +1,2026 @@ -//////////////////////////////////////////////////////////////////////////////// +///////////////////////////////////////////////////////////////////// +// Tree +// +// Jing Song: combine Joanna's carbon tree "CarbonTree_021018.txt" and oxygen Tree in "OxygenTree_021018.txt" +// Nov 7, 2002 // -// Functional Group Additivity Values tree +///////////////////////////////////////////////////////////////////// + + +////////////////////////////////////////////////////////////////// +// Carbon Tree +// Joanna Yu +// Oct. 18, 2002 +////////////////////////////////////////////////////////////////// + +////////////////////////////////////////////////////////////////// +//Thermo Tree & Nomenclature for groups with C as the central atom +// +//C Carbon atom, bonds are still not defined +//Ct Carbon atom with one triple bond and one single bond +//Cs Carbon atom with four single bonds +//Cd Carbon atom with one double bond and the rest not defined +//Cdd Carbon atom with two double bonds +//Cds Carbon atom with one double bond and two single bonds +//Cb Carbon atom belonging to a benzene ring +//Cbf Carbon atom belonging to a fused benzene ring +//H Hydrogen atom +//Os Oxygen atom with two single bonds +//Od Oxygen atom with one double bond +////////////////////////////////////////////////////////////////// + +L0: R + +L1: C + L2: Cbf + L3: Cbf-CbCbCbf + L3: Cbf-CbCbfCbf + L3: Cbf-CbfCbfCbf + L2: Cb + L3: Cb-H + L3: Cb-Os + L3: Cb-Ss + L3: Cb-C + L4: Cb-Cs + L4: Cb-Cds + L5: Cb-(Cds-Od) // Cb-CO + L5: Cb-C=S // Cb-CS + L5: Cb-(Cds-Cd) + L6: Cb-(Cds-Cds) // Cb-Cd + L6: Cb-(Cds-Cdd) + L7: Cb-(Cds-Cdd-Od) // Cb-Ck + L7: Cb-(Cds-Cdd-Sd) // Cb-Ck + L7: Cb-(Cds-Cdd-Cd) // Cb-Cd + L4: Cb-Ct + L4: Cb-Cb + L2: Ct + L3: Ct-H + L3: Ct-Os + L3: Ct-Ss + L3: Ct-C + L4: Ct-Cs + L4: Ct-Cds + L5: Ct-(Cds-Od) // Ct-CO + L5: Ct-C=S // Ct-CS + L5: Ct-(Cds-Cd) + L6: Ct-(Cds-Cds) // Ct-Cd + L6: Ct-(Cds-Cdd) + L7: Ct-(Cds-Cdd-Od) // Ct-Ck + L7: Ct-(Cds-Cdd-Sd) // Ct-Ck + L7: Ct-(Cds-Cdd-Cd) // Ct-Cd + + L4: Ct-Ct + L4: Ct-Cb + + L2: Cdd + L3: Cdd-OdOd // CO2 + L3: Cdd-SdSd // CS2 + L3: Cdd-CdOd + L4: Cdd-CdsOd // O=C*=C< currently treat the adjacent C as Ck + L4: Cdd-CddOd // O=C*=C= currently not defined + L5: Cdd-(Cdd-Od)Od + L5: Cdd-(Cdd-Cd)Od + L3: Cdd-CdSd + L4: Cdd-CdsSd // S=C*=C< currently treat the adjacent C as Ck + L4: Cdd-CddSd // S=C*=C= currently not defined + L5: Cdd-(Cdd-Sd)Sd + L5: Cdd-(Cdd-Cd)Sd + + L3: Cdd-CdCd // Currently all the nodes under this have one value (Ca) + L4: Cdd-CddCdd // I don't think these groups have been defined. + L5: Cdd-(Cdd-Od)(Cdd-Od) // O=C=C*=C=O + L5: Cdd-(Cdd-Sd)(Cdd-Sd) // S=C=C*=C=S + L5: Cdd-(Cdd-Od)(Cdd-Cd) // O=C=C*=C=C the carbon at the edge is not defined, otherwise this could go on indefinetely! + L5: Cdd-(Cdd-Sd)(Cdd-Cd) // S=C=C*=C=C the carbon at the edge is not defined, otherwise this could go on indefinetely! + L5: Cdd-(Cdd-Cd)(Cdd-Cd) // C=C=C*=C=C the carbons at the edges are not defined! + L4: Cdd-CddCds // I don't think these groups have been defined. + L5: Cdd-(Cdd-Od)Cds // O=C=C*=C< + L5: Cdd-(Cdd-Sd)Cds // S=C=C*=C< + L5: Cdd-(Cdd-Cd)Cds // C=C=C*=C< + L4: Cdd-CdsCds // Ca , that is >C=C=C< + + L2: Cds + L3: Cds-OdHH + L3: Cds-OdOsH + L3: CO-SsH + L3: Cds-OdOsOs + L3: CO-CsSs + L3: C=S-HH + L3: C=S-SsH + L3: CS-OsH + L3: C=S-SsSs + L3: Cds-OdCH + L4: Cds-OdCsH + L4: Cds-OdCdsH + L5: Cds-Od(Cds-Od)H // CO-COH + L5: Cds-Od(Cds-Cd)H + L6: Cds-Od(Cds-Cds)H // CO-CdH + L6: Cds-Od(Cds-Cdd)H + L7: Cds-Od(Cds-Cdd-Od)H // CO-CkH + L7: Cds-Od(Cds-Cdd-Cd)H // CO-(Cd-Ca)H + L4: Cds-OdCtH + L4: Cds-OdCbH + + L3: C=S-CH + L4: C=S-CsH + L4: C=S-CdsH + L5: C=S-C=SH // CS-CSH + L5: C=S-(Cds-Cd)H + L6: C=S-(Cds-Cds)H // CS-CdH + L6: C=S-(Cds-Cdd)H + L7: C=S-(Cds-Cdd-Sd)H // CS-CkH + L7: C=S-(Cds-Cdd-Cd)H // CS-(Cd-Ca)H + L4: C=S-CtH + L4: C=S-CbH + + L3: Cds-OdCOs + L4: Cds-OdCsOs + L4: Cds-OdCdsOs + L5: Cds-Od(Cds-Od)Os // CO-COO + L5: Cds-Od(Cds-Cd)Os + L6: Cds-Od(Cds-Cds)Os // CO-CdO + L6: Cds-Od(Cds-Cdd)Os + L7: Cds-Od(Cds-Cdd-Od)Os // CO-CkO + L7: Cds-Od(Cds-Cdd-Cd)Os // CO-(Cd-Ca)O + + L4: Cds-OdCtOs + L4: Cds-OdCbOs + + L3: C=S-CSs + L4: C=S-CsSs + L4: C=S-CdsSs + L5: C=S-C=SSs // CS-CSS + L5: C=S-(Cds-Cd)Ss + L6: C=S-(Cds-Cds)Ss // CS-CdS + L6: C=S-(Cds-Cdd)Ss + L7: C=S-(Cds-Cdd-Sd)Ss // CS-CkS + L7: C=S-(Cds-Cdd-Cd)Ss // CS-(Cd-Ca)S + + L4: C=S-CtSs + L4: C=S-CbSs + + L3: Cds-OdCC + L4: Cds-OdCsCs + L4: Cds-OdCdsCs + L5: Cds-Od(Cds-Od)Cs // CO-COCs + L5: Cds-Od(Cds-Cd)Cs + L6: Cds-Od(Cds-Cds)Cs // CO-CdCs + L6: Cds-Od(Cds-Cdd)Cs + L7: Cds-Od(Cds-Cdd-Od)Cs // CO-CkCs + L7: Cds-Od(Cds-Cdd-Cd)Cs // CO-(Cd-Ca)Cs + L4: Cds-OdCdsCds + L5: Cds-Od(Cds-Od)(Cds-Od) // CO-COCO + L5: Cds-Od(Cds-Cd)(Cds-Od) + L6: Cds-Od(Cds-Cds)(Cds-Od) // CO-CdCO + L6: Cds-Od(Cds-Cdd)(Cds-Od) + L7: Cds-Od(Cds-Cdd-Od)(Cds-Od) // CO-CkCO + L7: Cds-Od(Cds-Cdd-Cd)(Cds-Od) // CO-(Cd-Ca)CO + L5: Cds-Od(Cds-Cd)(Cds-Cd) + L6: Cds-Od(Cds-Cds)(Cds-Cds) // CO-CdCd + L6: Cds-Od(Cds-Cdd)(Cds-Cds) + L7: Cds-Od(Cds-Cdd-Od)(Cds-Cds) // CO-CkCd + L7: Cds-Od(Cds-Cdd-Cd)(Cds-Cds) // CO-(Cd-Ca)Cd + L6: Cds-Od(Cds-Cdd)(Cds-Cdd) + L7: Cds-Od(Cds-Cdd-Od)(Cds-Cdd-Od) // CO-CkCk + L7: Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Od) // CO-(Cd-Ca)Ck + L7: Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Cd) // CO-(Cd-Ca)(Cd-Ca) + L4: Cds-OdCtCs + L4: Cds-OdCtCds + L5: Cds-OdCt(Cds-Od) // CO-COCt + L5: Cds-OdCt(Cds-Cd) + L6: Cds-OdCt(Cds-Cds) // CO-CdCt + L6: Cds-OdCt(Cds-Cdd) + L7: Cds-OdCt(Cds-Cdd-Od) // CO-CkCt + L7: Cds-OdCt(Cds-Cdd-Cd) // CO-(Cd-Ca)Ct + L4: Cds-OdCtCt + L4: Cds-OdCbCs + L4: Cds-OdCbCds + L5: Cds-OdCb(Cds-Od) // CO-COCbCO + L5: Cds-OdCb(Cds-Cd) + L6: Cds-OdCb(Cds-Cds) // CO-CdCb + L6: Cds-OdCb(Cds-Cdd) + L7: Cds-OdCb(Cds-Cdd-Od) // CO-CkCb + L7: Cds-OdCb(Cds-Cdd-Cd) // CO-(Cd-Ca)Cb + L4: Cds-OdCbCt + L4: Cds-OdCbCb + + L3: C=S-CC + L4: C=S-CsCs + L4: C=S-CdsCs + L5: C=S-C=SCs // CS-CSCs + L5: C=S-(Cds-Cd)Cs + L6: C=S-(Cds-Cds)Cs // CS-CdCs + L6: C=S-(Cds-Cdd)Cs + L7: C=S-(Cds-Cdd-Sd)Cs // CS-CkCs + L7: C=S-(Cds-Cdd-Cd)Cs // CS-(Cd-Ca)Cs + L4: C=S-CdsCds + L5: C=S-C=SC=S // CS-CSCS + L5: C=S-(Cds-Cd)C=S + L6: C=S-(Cds-Cds)C=S // CS-CdCS + L6: C=S-(Cds-Cdd)C=S + L7: C=S-(Cds-Cdd-Sd)C=S // CS-CkCS + L7: C=S-(Cds-Cdd-Cd)C=S // CS-(Cd-Ca)CS + L5: C=S-(Cds-Cd)(Cds-Cd) + L6: C=S-(Cds-Cds)(Cds-Cds) // CS-CdCd + L6: C=S-(Cds-Cdd)(Cds-Cds) + L7: C=S-(Cds-Cdd-Sd)(Cds-Cds) // CS-CkCd + L7: C=S-(Cds-Cdd-Cd)(Cds-Cds) // CS-(Cd-Ca)Cd + L6: C=S-(Cds-Cdd)(Cds-Cdd) + L7: C=S-(Cds-Cdd-Sd)(Cds-Cdd-Sd) // CS-CkCk + L7: C=S-(Cds-Cdd-Cd)(Cds-Cdd-Sd) // CS-(Cd-Ca)Ck + L7: C=S-(Cds-Cdd-Cd)(Cds-Cdd-Cd) // CS-(Cd-Ca)(Cd-Ca) + L4: C=S-CtCs + L4: C=S-CtCds + L5: C=S-CtC=S // CS-CSCt + L5: C=S-Ct(Cds-Cd) + L6: C=S-Ct(Cds-Cds) // CS-CdCt + L6: C=S-Ct(Cds-Cdd) + L7: C=S-Ct(Cds-Cdd-Sd) // CS-CkCt + L7: C=S-Ct(Cds-Cdd-Cd) // CS-(Cd-Ca)Ct + L4: C=S-CtCt + L4: C=S-CbCs + L4: C=S-CbCds + L5: C=S-CbC=S // CS-CSCbCS + L5: C=S-Cb(Cds-Cd) + L6: C=S-Cb(Cds-Cds) // CS-CdCb + L6: C=S-Cb(Cds-Cdd) + L7: C=S-Cb(Cds-Cdd-Sd) // CS-CkCb + L7: C=S-Cb(Cds-Cdd-Cd) // CS-(Cd-Ca)Cb + L4: C=S-CbCt + L4: C=S-CbCb + L3: CS-CsOs + + + L3: Cds-CdHH + L4: Cds-CdsHH + L4: Cds-CddHH + L5: Cds-(Cdd-Od)HH // Ck-HH + L5: Cds-(Cdd-Sd)HH // Ck-HH + L5: Cds-(Cdd-Cd)HH // Cd-CaHH + L3: Cds-CdOsH + L4: Cds-CdsOsH + L4: Cds-CddOsH + L5: Cds-(Cdd-Od)OsH // Ck-OH + L5: Cds-(Cdd-Cd)OsH // Cd-CaOH + L3: Cds-CdSsH + L4: Cds-CdsSsH + L4: Cds-CddSsH + L5: Cds-(Cdd-Sd)SsH // Ck-SH + L5: Cds-(Cdd-Cd)SsH // Cd-CaSH + L3: Cds-CdOsOs + L4: Cds-CdsOsOs + L4: Cds-CddOsOs + L5: Cds-(Cdd-Od)OsOs // Ck-OO + L5: Cds-(Cdd-Cd)OsOs // Cd-CaOO + L3: Cds-CdSsSs + L4: Cds-CdsSsSs + L4: Cds-CddSsSs + L5: Cds-(Cdd-Sd)SsSs // Ck-SS + L5: Cds-(Cdd-Cd)SsSs // Cd-CaSS + + L3: Cds-CdCH + L4: Cds-CdsCsH + L4: Cds-CdsCdsH + L5: Cds-Cds(Cds-Od)H // Cd-COH + L5: Cds-CdsC=SH // Cd-CSH + L5: Cds-Cds(Cds-Cd)H + L6: Cds-Cds(Cds-Cds)H // Cd-CdH + L6: Cds-Cds(Cds-Cdd)H + L7: Cds-Cds(Cds-Cdd-Od)H // Cd-CkH + L7: Cds-Cds(Cds-Cdd-Sd)H // Cd-CkH + L7: Cds-Cds(Cds-Cdd-Cd)H // Cd-(Cd-Ca)H + L4: Cds-CdsCtH + L4: Cds-CdsCbH + L4: Cds-CddCsH + L5: Cds-(Cdd-Od)CsH // Ck-CH + L5: Cds-(Cdd-Sd)CsH // Ck-CH + L5: Cds-(Cdd-Cd)CsH // Cd-CaCH + L4: Cds-CddCdsH + L5: Cds-(Cdd-Od)(Cds-Od)H // Ck-COH + L5: Cds-(Cdd-Sd)C=SH // Ck-CSH + L5: Cds-(Cdd-Od)(Cds-Cd)H + L6: Cds-(Cdd-Od)(Cds-Cds)H // Ck-CdH + L6: Cds-(Cdd-Od)(Cds-Cdd)H + L7: Cds-(Cdd-Od)(Cds-Cdd-Od)H // Ck-CkH + L7: Cds-(Cdd-Od)(Cds-Cdd-Cd)H // Ck-(Cd-Ca)H + L5: Cds-(Cdd-Sd)(Cds-Cd)H + L6: Cds-(Cdd-Sd)(Cds-Cds)H // Ck-CdH + L6: Cds-(Cdd-Sd)(Cds-Cdd)H + L7: Cds-(Cdd-Sd)(Cds-Cdd-Sd)H // Ck-CkH + L7: Cds-(Cdd-Sd)(Cds-Cdd-Cd)H // Ck-(Cd-Ca)H + L5: Cds-(Cdd-Cd)(Cds-Od)H + L5: Cds-(Cdd-Cd)C=SH + L5: Cds-(Cdd-Cd)(Cds-Cd)H + L6: Cds-(Cdd-Cd)(Cds-Cds)H // Cd-CaCdH + L6: Cds-(Cdd-Cd)(Cds-Cdd)H + L7: Cds-(Cdd-Cd)(Cds-Cdd-Od)H // Cd-CaCkH + L7: Cds-(Cdd-Cd)(Cds-Cdd-Sd)H // Cd-CaCkH + L7: Cds-(Cdd-Cd)(Cds-Cdd-Cd)H // Cd-Ca(Cd-Ca)H + L4: Cds-CddCtH + L5: Cds-(Cdd-Od)CtH // Ck-CtH + L5: Cds-(Cdd-Sd)CtH // Ck-CtH + L5: Cds-(Cdd-Cd)CtH // Cd-CaCtH + L4: Cds-CddCbH + L5: Cds-(Cdd-Od)CbH // Ck-CbH + L5: Cds-(Cdd-Sd)CbH // Ck-CbH + L5: Cds-(Cdd-Cd)CbH // Cd-CaCbH + L3: Cds-CdCO + L4: Cds-CdsCsOs + L4: Cds-CdsCdsOs + L5: Cds-Cds(Cds-Od)Os // Cd-COO + L5: Cds-Cds(Cds-Cd)Os + L6: Cds-Cds(Cds-Cds)Os // Cd-CdO + L6: Cds-Cds(Cds-Cdd)Os + L7: Cds-Cds(Cds-Cdd-Od)Os // Cd-CkO + L7: Cds-Cds(Cds-Cdd-Cd)Os // Cd-(Cd-Ca)O + L4: Cds-CdsCtOs + L4: Cds-CdsCbOs + L4: Cds-CddCsOs + L5: Cds-(Cdd-Od)CsOs // Ck-CO + L5: Cds-(Cdd-Cd)CsOs // Cd-CaCO + L4: Cds-CddCdsOs + L5: Cds-(Cdd-Od)(Cds-Od)Os // Ck-COO + L5: Cds-(Cdd-Od)(Cds-Cd)Os + L6: Cds-(Cdd-Od)(Cds-Cds)Os // Ck-CdO + L6: Cds-(Cdd-Od)(Cds-Cdd)Os + L7: Cds-(Cdd-Od)(Cds-Cdd-Od)Os // Ck-CkO + L7: Cds-(Cdd-Od)(Cds-Cdd-Cd)Os // Ck-(Cd-Ca)O + L5: Cds-(Cdd-Cd)(Cds-Cd)Os + L6: Cds-(Cdd-Cd)(Cds-Cds)Os // Cd-CaCdO + L6: Cds-(Cdd-Cd)(Cds-Cdd)Os + L7: Cds-(Cdd-Cd)(Cds-Cdd-Od)Os // Cd-CaCkO + L7: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os // Cd-Ca(Cd-Ca)O + L4: Cds-CddCtOs + L5: Cds-(Cdd-Od)CtOs // Ck-CtO + L5: Cds-(Cdd-Cd)CtOs // Cd-CaCtO + L4: Cds-CddCbOs + L5: Cds-(Cdd-Od)CbOs // Ck-CbO + L5: Cds-(Cdd-Cd)CbOs // Cd-CaCbO + L3: Cds-CdCS + L4: Cds-CdsCsSs + L4: Cds-CdsCdsSs + L5: Cds-CdsC=SSs // Cd-CSS + L5: Cds-Cds(Cds-Cd)Ss + L6: Cds-Cds(Cds-Cds)Ss // Cd-CdS + L6: Cds-Cds(Cds-Cdd)Ss + L7: Cds-Cds(Cds-Cdd-Sd)Ss // Cd-CkS + L7: Cds-Cds(Cds-Cdd-Cd)Ss // Cd-(Cd-Ca)S + L4: Cds-CdsCtSs + L4: Cds-CdsCbSs + L4: Cds-CddCsSs + L5: Cds-(Cdd-Sd)CsSs // Ck-CS + L5: Cds-(Cdd-Cd)CsSs // Cd-CaCS + L4: Cds-CddCdsSs + L5: Cds-(Cdd-Sd)C=SSs // Ck-CSS + L5: Cds-(Cdd-Sd)(Cds-Cd)Ss + L6: Cds-(Cdd-Sd)(Cds-Cds)Ss // Ck-CdS + L6: Cds-(Cdd-Sd)(Cds-Cdd)Ss + L7: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ss // Ck-CkS + L7: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ss // Ck-(Cd-Ca)S + L5: Cds-(Cdd-Cd)(Cds-Cd)Ss + L6: Cds-(Cdd-Cd)(Cds-Cds)Ss // Cd-CaCdS + L6: Cds-(Cdd-Cd)(Cds-Cdd)Ss + L7: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ss // Cd-CaCkS + L7: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ss // Cd-Ca(Cd-Ca)S + L4: Cds-CddCtSs + L5: Cds-(Cdd-Sd)CtSs // Ck-CtS + L5: Cds-(Cdd-Cd)CtSs // Cd-CaCtS + L4: Cds-CddCbSs + L5: Cds-(Cdd-Sd)CbSs // Ck-CbS + L5: Cds-(Cdd-Cd)CbSs // Cd-CaCbS + L3: Cds-CdCC + L4: Cds-CdsCsCs + L4: Cds-CdsCdsCs + L5: Cds-Cds(Cds-Od)Cs // Cd-COCs + L5: Cds-CdsC=SCs // Cd-CSCs + L5: Cds-Cds(Cds-Cd)Cs + L6: Cds-Cds(Cds-Cds)Cs // Cd-CdCs + L6: Cds-Cds(Cds-Cdd)Cs + L7: Cds-Cds(Cds-Cdd-Od)Cs // Cd-CkC + L7: Cds-Cds(Cds-Cdd-Sd)Cs // Cd-CkC + L7: Cds-Cds(Cds-Cdd-Cd)Cs // Cd-(Cd-Ca)C + L4: Cds-CdsCdsCds + L5: Cds-Cds(Cds-Od)(Cds-Od) // Cd-COCO + L5: Cds-CdsC=SC=S // Cd-CSCS + L5: Cds-Cds(Cds-Od)(Cds-Cd) + L6: Cds-Cds(Cds-Od)(Cds-Cds) // Cd-COCd + L6: Cds-Cds(Cds-Od)(Cds-Cdd) + L7: Cds-Cds(Cds-Od)(Cds-Cdd-Od) // Cd-COCk + L7: Cds-Cds(Cds-Od)(Cds-Cdd-Cd) // Cd-CO(Cd-Ca) + L5: Cds-CdsC=S(Cds-Cd) + L6: Cds-CdsC=S(Cds-Cds) // Cd-CSCd + L6: Cds-CdsC=S(Cds-Cdd) + L7: Cds-CdsC=S(Cds-Cdd-Sd) // Cd-CSCk + L7: Cds-CdsC=S(Cds-Cdd-Cd) // Cd-CS(Cd-Ca) + L5: Cds-Cds(Cds-Cd)(Cds-Cd) + L6: Cds-Cds(Cds-Cds)(Cds-Cds) // Cd-CdCd + L6: Cds-Cds(Cds-Cds)(Cds-Cdd) + L7: Cds-Cds(Cds-Cds)(Cds-Cdd-Od) // Cd-CkCd + L7: Cds-Cds(Cds-Cds)(Cds-Cdd-Sd) // Cd-CkCd + L7: Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) // Cd-(Cd-Ca)Cd + L6: Cds-Cds(Cds-Cdd)(Cds-Cdd) + L7: Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od) // Cd-CkCk + L7: Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Cd) // Cd-Ck(Cd-Ca) + L7: Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Sd) // Cd-CkCk + L7: Cds-Cds(Cds-Cdd-Sd)(Cds-Cdd-Cd) // Cd-Ck(Cd-Ca) + L7: Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd) // Cd-(Cd-Ca)(Cd-Ca) + L4: Cds-CdsCtCs + L4: Cds-CdsCtCds + L5: Cds-CdsCt(Cds-Od) // Cd-COCt + L5: Cds-CdsCtC=S // Cd-CSCt + L5: Cds-CdsCt(Cds-Cd) + L6: Cds-Cds(Cds-Cds)Ct // Cd-CdCt + L6: Cds-Cds(Cds-Cdd)Ct + L7: Cds-Cds(Cds-Cdd-Od)Ct // Cd-CkCt + L7: Cds-Cds(Cds-Cdd-Sd)Ct // Cd-CkCt + L7: Cds-Cds(Cds-Cdd-Cd)Ct // Cd-(Cd-Ca)Ct + L4: Cds-CdsCtCt + L4: Cds-CdsCbCs + L4: Cds-CdsCbCds + L5: Cds-CdsCb(Cds-Od) // Cd-COCb + L5: Cds-CdsCbC=S // Cd-CSCb + L5: Cds-Cds(Cds-Cd)Cb + L6: Cds-Cds(Cds-Cds)Cb // Cd-CdCb + L6: Cds-Cds(Cds-Cdd)Cb + L7: Cds-Cds(Cds-Cdd-Od)Cb // Cd-CkCb + L7: Cds-Cds(Cds-Cdd-Sd)Cb // Cd-CkCb + L7: Cds-Cds(Cds-Cdd-Cd)Cb // Cd-(Cd-Ca)Cb + L4: Cds-CdsCbCt + L4: Cds-CdsCbCb + L4: Cds-CddCsCs + L5: Cds-(Cdd-Od)CsCs // Ck-CC + L5: Cds-(Cdd-Sd)CsCs // Ck-CC + L5: Cds-(Cdd-Cd)CsCs // Cd-CaCC + L4: Cds-CddCdsCs + L5: Cds-(Cdd-Od)(Cds-Od)Cs // Ck-COC + L5: Cds-(Cdd-Sd)C=SCs // Ck-CSC + L5: Cds-(Cdd-Od)(Cds-Cd)Cs + L6: Cds-(Cdd-Od)(Cds-Cds)Cs // Ck-CdC + L6: Cds-(Cdd-Od)(Cds-Cdd)Cs + L7: Cds-(Cdd-Od)(Cds-Cdd-Od)Cs // Ck-CkC + L7: Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs // Ck-(Cd-Ca)C + L5: Cds-(Cdd-Sd)(Cds-Cd)Cs + L6: Cds-(Cdd-Sd)(Cds-Cds)Cs // Ck-CdC + L6: Cds-(Cdd-Sd)(Cds-Cdd)Cs + L7: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cs // Ck-CkC + L7: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cs // Ck-(Cd-Ca)C + L5: Cds-(Cdd-Cd)(Cds-Cd)Cs + L6: Cds-(Cdd-Cd)(Cds-Cds)Cs // Cd-CaCdC + L6: Cds-(Cdd-Cd)(Cds-Cdd)Cs + L7: Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs // Cd-CaCkC + L7: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cs // Cd-CaCkC + L7: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs // Cd-Ca(Cd-Ca)C + L4: Cds-CddCdsCds + L5: Cds-(Cdd-Od)(Cds-Od)(Cds-Od) // Ck-COCO + L5: Cds-(Cdd-Od)(Cds-Cd)(Cds-Od) + L6: Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) // Ck-CdCO + L6: Cds-(Cdd-Od)(Cds-Cdd)(Cds-Od) + L7: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Od) // Ck-CkCO + L7: Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od) // Ck-(Cd-Ca)CO + L5: Cds-(Cdd-Od)(Cds-Cd)(Cds-Cd) + L6: Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) // Ck-CdCd + L6: Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cds) + L7: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) // Ck-CkCd + L7: Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds) // Ck-(Cd-Ca)Cd + L6: Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cdd) + L7: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) // Ck-CkCk + L7: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) // Ck-Ck(Cd-Ca) + L7: Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // Ck-(Cd-Ca)(Cd-Ca) + + L5: Cds-(Cdd-Cd)(Cds-Od)(Cds-Od) // Cd-CaCOCO + L5: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cd) + L6: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds) // Cd-CaCOCd + L6: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd) + L7: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Od) // Cd-CaCOCk + L7: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd) // Cd-CaCO(Cd-Ca) + L5: Cds-(Cdd-Sd)C=SC=S // Ck-CSCS + L5: Cds-(Cdd-Sd)(Cds-Cd)C=S + L6: Cds-(Cdd-Sd)(Cds-Cds)C=S // Ck-CdCS + L6: Cds-(Cdd-Sd)(Cds-Cdd)C=S + L7: Cds-(Cdd-Sd)(Cds-Cdd-Sd)C=S // Ck-CkCS + L7: Cds-(Cdd-Sd)(Cds-Cdd-Cd)C=S // Ck-(Cd-Ca)CS + L5: Cds-(Cdd-Sd)(Cds-Cd)(Cds-Cd) + L6: Cds-(Cdd-Sd)(Cds-Cds)(Cds-Cds) // Ck-CdCd + L6: Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cds) + L7: Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cds) // Ck-CkCd + L7: Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cds) // Ck-(Cd-Ca)Cd + L6: Cds-(Cdd-Sd)(Cds-Cdd)(Cds-Cdd) + L7: Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) // Ck-CkCk + L7: Cds-(Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) // Ck-Ck(Cd-Ca) + L7: Cds-(Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // Ck-(Cd-Ca)(Cd-Ca) + + L5: Cds-(Cdd-Cd)C=SC=S // Cd-CaCSCS + L5: Cds-(Cdd-Cd)C=S(Cds-Cd) + L6: Cds-(Cdd-Cd)C=S(Cds-Cds) // Cd-CaCSCd + L6: Cds-(Cdd-Cd)C=S(Cds-Cdd) + L7: Cds-(Cdd-Cd)C=S(Cds-Cdd-Sd) // Cd-CaCSCk + L7: Cds-(Cdd-Cd)C=S(Cds-Cdd-Cd) // Cd-CaCS(Cd-Ca) + L5: Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd) + L6: Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) // Cd-CaCdCd + L6: Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds) + L7: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds) // Cd-CaCkCd + L7: Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cds) // Cd-CaCkCd + L7: Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds) // Cd-Ca(Cd-Ca)Cd + L6: Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd) + L7: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Od) // Cd-CaCkCk + L7: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Cd) // Cd-CaCk(Cd-Ca) + L7: Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) // Cd-CaCkCk + L7: Cds-(Cdd-Cd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) // Cd-CaCk(Cd-Ca) + L7: Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // Cd-Ca(Cd-Ca)(Cd-Ca) + + L4: Cds-CddCtCs + L5: Cds-(Cdd-Od)CtCs // Ck-CtC + L5: Cds-(Cdd-Sd)CtCs // Ck-CtC + L5: Cds-(Cdd-Cd)CtCs // Cd-CaCtC + L4: Cds-CddCtCds + L5: Cds-(Cdd-Od)(Cds-Od)Ct // Ck-COCt + L5: Cds-(Cdd-Od)(Cds-Cd)Ct + L6: Cds-(Cdd-Od)(Cds-Cds)Ct // Ck-CdCt + L6: Cds-(Cdd-Od)(Cds-Cdd)Ct + L7: Cds-(Cdd-Od)(Cds-Cdd-Od)Ct // Ck-CkCt + L7: Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct // Ck-(Cd-Ca)Ct + L5: Cds-(Cdd-Sd)C=SCt // Ck-CSCt + L5: Cds-(Cdd-Sd)(Cds-Cd)Ct + L6: Cds-(Cdd-Sd)(Cds-Cds)Ct // Ck-CdCt + L6: Cds-(Cdd-Sd)(Cds-Cdd)Ct + L7: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Ct // Ck-CkCt + L7: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Ct // Ck-(Cd-Ca)Ct + L5: Cds-(Cdd-Cd)(Cds-Cd)Ct + L6: Cds-(Cdd-Cd)(Cds-Cds)Ct // Cd-CaCdCt + L6: Cds-(Cdd-Cd)(Cds-Cdd)Ct + L7: Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct // Cd-CaCkCt + L7: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Ct // Cd-CaCkCt + L7: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct // Cd-Ca(Cd-Ca)Ct + + + + L4: Cds-CddCtCt + L5: Cds-(Cdd-Od)CtCt // Ck-CtCt + L5: Cds-(Cdd-Sd)CtCt // Ck-CtCt + L5: Cds-(Cdd-Cd)CtCt // Cd-CaCtCt + L4: Cds-CddCbCs + L5: Cds-(Cdd-Od)CbCs // Ck-CbC + L5: Cds-(Cdd-Sd)CbCs // Ck-CbC + L5: Cds-(Cdd-Cd)CbCs // Cd-CaCbC + L4: Cds-CddCbCds + L5: Cds-(Cdd-Od)(Cds-Od)Cb // Ck-COCb + L5: Cds-(Cdd-Od)(Cds-Cd)Cb + L6: Cds-(Cdd-Od)(Cds-Cds)Cb // Ck-CdCb + L6: Cds-(Cdd-Od)(Cds-Cdd)Cb + L7: Cds-(Cdd-Od)(Cds-Cdd-Od)Cb // Ck-CkCb + L7: Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb // Ck-(Cd-Ca)Cb + L5: Cds-(Cdd-Sd)C=SCb // Ck-CSCb + L5: Cds-(Cdd-Sd)(Cds-Cd)Cb + L6: Cds-(Cdd-Sd)(Cds-Cds)Cb // Ck-CdCb + L6: Cds-(Cdd-Sd)(Cds-Cdd)Cb + L7: Cds-(Cdd-Sd)(Cds-Cdd-Sd)Cb // Ck-CkCb + L7: Cds-(Cdd-Sd)(Cds-Cdd-Cd)Cb // Ck-(Cd-Ca)Cb + L5: Cds-(Cdd-Cd)(Cds-Cd)Cb + L6: Cds-(Cdd-Cd)(Cds-Cds)Cb // Cd-CaCdCb + L6: Cds-(Cdd-Cd)(Cds-Cdd)Cb + L7: Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb // Cd-CaCkCb + L7: Cds-(Cdd-Cd)(Cds-Cdd-Sd)Cb // Cd-CaCkCb + L7: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb // Cd-Ca(Cd-Ca)Cb + L4: Cds-CddCbCt + L5: Cds-(Cdd-Od)CbCt // Ck-CbCt + L5: Cds-(Cdd-Sd)CbCt // Ck-CbCt + L5: Cds-(Cdd-Cd)CbCt // Cd-CaCbCt + L4: Cds-CddCbCb + L5: Cds-(Cdd-Od)CbCb // Ck-CbCb + L5: Cds-(Cdd-Sd)CbCb // Ck-CbCb + L5: Cds-(Cdd-Cd)CbCb // Cd-CaCbCb + + L2: Cs + L3: Cs-HHHH + L3: Cs-CHHH + L4: Cs-CsHHH + L4: Cs-CdsHHH + L5: Cs-(Cds-Od)HHH // Cs-COHHH + L5: Cs-C=SHHH // Cs-CSHHH + L5: Cs-(Cds-Cd)HHH + L6: Cs-(Cds-Cds)HHH // Cs-CdHHH + L6: Cs-(Cds-Cdd)HHH + L7: Cs-(Cds-Cdd-Od)HHH // Cs-CkHHH + L7: Cs-(Cds-Cdd-Sd)HHH + L7: Cs-(Cds-Cdd-Cd)HHH // Cs-(Cd-Ca)HHH + L4: Cs-CtHHH + L4: Cs-CbHHH + + L3: Cs-OsHHH + L3: Cs-OsOsHH + L3: Cs-OsOsOsH + L3: Cs-OsSsHH + L3: Cs-OsOsSsH + L3: Cs-SsHHH + L3: Cs-SsSsHH + L3: Cs-SsSsSsH + L3: Cs-CCHH + L4: Cs-CsCsHH + L4: Cs-CdsCsHH + L5: Cs-(Cds-Od)CsHH // C-COCHH + L5: Cs-C=SCsHH // C-CSCHH + L5: Cs-(Cds-Cd)CsHH + L6: Cs-(Cds-Cds)CsHH // C-CdCHH + L6: Cs-(Cds-Cdd)CsHH + L7: Cs-(Cds-Cdd-Od)CsHH // C-CkCHH + L7: Cs-(Cds-Cdd-Sd)CsHH // C-CkCHH + L7: Cs-(Cds-Cdd-Cd)CsHH // C-(Cd-Ca)CHH + L4: Cs-CdsCdsHH + L5: Cs-(Cds-Od)(Cds-Od)HH // C-COCOHH + L5: Cs-(Cds-Od)(Cds-Cd)HH + L6: Cs-(Cds-Od)(Cds-Cds)HH // C-COCdHH + L6: Cs-(Cds-Od)(Cds-Cdd)HH + L7: Cs-(Cds-Od)(Cds-Cdd-Od)HH // C-COCkHH + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)HH // C-CO(Cd-Ca)HH + L5: Cs-C=SC=SHH // C-CSCSHH + L5: Cs-C=S(Cds-Cd)HH + L6: Cs-C=S(Cds-Cds)HH // C-CSCdHH + L6: Cs-C=S(Cds-Cdd)HH + L7: Cs-C=S(Cds-Cdd-Sd)HH // C-CSCkHH + L7: Cs-C=S(Cds-Cdd-Cd)HH // C-CS(Cd-Ca)HH + L5: Cs-(Cds-Cd)(Cds-Cd)HH + L6: Cs-(Cds-Cds)(Cds-Cds)HH // C-CdCdHH + L6: Cs-(Cds-Cdd)(Cds-Cds)HH + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)HH // Cs-CkCdHH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)HH // Cs-CkCdHH + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)HH // Cs-(Cd-Ca)CdHH + L6: Cs-(Cds-Cdd)(Cds-Cdd)HH + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)HH // Cs-CkCkHH + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)HH // Cs-Ck(Cd-Ca)HH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)HH // Cs-CkCkHH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)HH // Cs-Ck(Cd-Ca)HH + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH // Cs-(Cd-Ca)(Cd-Ca)HH + L4: Cs-CtCsHH + L4: Cs-CtCdsHH + L5: Cs-(Cds-Od)CtHH // C-COCtHH + L5: Cs-C=SCtHH // C-CSCtHH + L5: Cs-(Cds-Cd)CtHH + L6: Cs-(Cds-Cds)CtHH // C-CdCtHH + L6: Cs-(Cds-Cdd)CtHH + L7: Cs-(Cds-Cdd-Od)CtHH // C-CkCtHH + L7: Cs-(Cds-Cdd-Sd)CtHH // C-CkCtHH + L7: Cs-(Cds-Cdd-Cd)CtHH // C-(Cd-Ca)CtHH + L4: Cs-CtCtHH + L4: Cs-CbCsHH + L4: Cs-CbCdsHH + L5: Cs-(Cds-Od)CbHH // C-COCbHH + L5: Cs-C=SCbHH // C-CSCbHH + L5: Cs-(Cds-Cd)CbHH + L6: Cs-(Cds-Cds)CbHH // C-CdCbHH + L6: Cs-(Cds-Cdd)CbHH + L7: Cs-(Cds-Cdd-Od)CbHH // C-CkCbHH + L7: Cs-(Cds-Cdd-Sd)CbHH // C-CkCbHH + L7: Cs-(Cds-Cdd-Cd)CbHH // C-(Cd-Ca)CbHH + L4: Cs-CbCtHH + L4: Cs-CbCbHH + + L3: Cs-CCCH + L4: Cs-CsCsCsH + L4: Cs-CdsCsCsH + L5: Cs-(Cds-Od)CsCsH // C-COCCH + L5: Cs-C=SCsCsH // C-CSCCH + L5: Cs-(Cds-Cd)CsCsH + L6: Cs-(Cds-Cds)CsCsH // C-CdCCH + L6: Cs-(Cds-Cdd)CsCsH + L7: Cs-(Cds-Cdd-Od)CsCsH // C-CkCCH + L7: Cs-(Cds-Cdd-Sd)CsCsH // C-CkCCH + L7: Cs-(Cds-Cdd-Cd)CsCsH // C-(Cd-Ca)CCH + L4: Cs-CtCsCsH + L4: Cs-CbCsCsH + L4: Cs-CdsCdsCsH + L5: Cs-(Cds-Od)(Cds-Od)CsH // C-COCOCH + L5: Cs-C=SC=SCsH // C-CSCSCH + L5: Cs-(Cds-Od)(Cds-Cd)CsH + L6: Cs-(Cds-Od)(Cds-Cds)CsH // C-COCdCH + L6: Cs-(Cds-Od)(Cds-Cdd)CsH + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CsH // C-COCkCH + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CsH // C-CO(Cd-Ca)CH + L5: Cs-C=S(Cds-Cd)CsH + L6: Cs-C=S(Cds-Cds)CsH // C-CSCdCH + L6: Cs-C=S(Cds-Cdd)CsH + L7: Cs-C=S(Cds-Cdd-Sd)CsH // C-CSCkCH + L7: Cs-C=S(Cds-Cdd-Cd)CsH // C-CS(Cd-Ca)CH + L5: Cs-(Cds-Cd)(Cds-Cd)CsH + L6: Cs-(Cds-Cds)(Cds-Cds)CsH // C-CdCdCH + L6: Cs-(Cds-Cdd)(Cds-Cds)CsH + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CsH // Cs-CkCdCH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CsH // Cs-CkCdCH + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH // Cs-(Cd-Ca)CdCH + L6: Cs-(Cds-Cdd)(Cds-Cdd)CsH + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH // Cs-CkCkCH + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsH // Cs-Ck(Cd-Ca)CH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsH // Cs-CkCkCH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsH // Cs-Ck(Cd-Ca)CH + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH // Cs-(Cd-Ca)(Cd-Ca)CH + L4: Cs-CtCdsCsH + L5: Cs-(Cds-Od)CtCsH // C-COCtCH + L5: Cs-C=SCtCsH // C-CSCtCH + L5: Cs-(Cds-Cd)CtCsH + L6: Cs-(Cds-Cds)CtCsH // C-CdCtCH + L6: Cs-(Cds-Cdd)CtCsH + L7: Cs-(Cds-Cdd-Od)CtCsH // C-CkCtCH + L7: Cs-(Cds-Cdd-Sd)CtCsH // C-CkCtCH + L7: Cs-(Cds-Cdd-Cd)CtCsH // C-(Cd-Ca)CtCH + L4: Cs-CbCdsCsH + L5: Cs-(Cds-Od)CbCsH // C-COCbCH + L5: Cs-(Cds-Cd)CbCsH + L6: Cs-(Cds-Cds)CbCsH // C-CdCbCH + L6: Cs-(Cds-Cdd)CbCsH + L7: Cs-(Cds-Cdd-Od)CbCsH // C-CkCbCH + L7: Cs-(Cds-Cdd-Cd)CbCsH // C-(Cd-Ca)CbCH + L4: Cs-CtCtCsH + L4: Cs-CbCtCsH + L4: Cs-CbCbCsH + L4: Cs-CdsCdsCdsH + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Od)H // C-COCOCOH + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)H + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H // C-COCOCdH + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)H + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)H // C-COCOCkH + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H // C-COCO(Cd-Ca)H + L5: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)H + L6: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H // C-COCdCdH + L6: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)H + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H // Cs-COCkCdH + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H // Cs-CO(Cd-Ca)CdH + L6: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)H + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H // Cs-COCkCkH + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H // Cs-COCk(Cd-Ca)H + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H // Cs-CO(Cd-Ca)(Cd-Ca)H + L5: Cs-C=SC=SC=SH // C-CSCSCSH + L5: Cs-C=SC=S(Cds-Cd)H + L6: Cs-C=SC=S(Cds-Cds)H // C-CSCSCdH + L6: Cs-C=SC=S(Cds-Cdd)H + L7: Cs-C=SC=S(Cds-Cdd-Sd)H // C-CSCSCkH + L7: Cs-C=SC=S(Cds-Cdd-Cd)H // C-CSCS(Cd-Ca)H + L5: Cs-C=S(Cds-Cd)(Cds-Cd)H + L6: Cs-C=S(Cds-Cds)(Cds-Cds)H // C-CSCdCdH + L6: Cs-C=S(Cds-Cdd)(Cds-Cds)H + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)H // Cs-CSCkCdH + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)H // Cs-CS(Cd-Ca)CdH + L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)H + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)H // Cs-CSCkCkH + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)H // Cs-CSCk(Cd-Ca)H + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)H // Cs-CS(Cd-Ca)(Cd-Ca)H + L5: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H // C-CdCdCdH + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H // C-CdCdCkH + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)H // C-CdCdCkH + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H // C-CdCd(Cd-Ca)H + L6: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H // C-CdCkCkH + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)H // C-CdCk(Cd-Ca)H + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H // C-CdCkCkH + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H // C-CdCk(Cd-Ca)H + L7: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H // C-Cd(Cd-Ca)(Cd-Ca)H + L6: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H // C-CkCkCkH + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H // C-CkCk(Cd-Ca)H + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H // C-Ck(Cd-Ca)(Cd-Ca)H + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)H // C-CkCkCkH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)H // C-CkCk(Cd-Ca)H + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H // C-Ck(Cd-Ca)(Cd-Ca)H + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H // C-(Cd-Ca)(Cd-Ca)(Cd-Ca)H + L4: Cs-CtCdsCdsH + L5: Cs-(Cds-Od)(Cds-Od)CtH // C-COCOCtH + L5: Cs-(Cds-Od)(Cds-Cd)CtH + L6: Cs-(Cds-Od)(Cds-Cds)CtH // C-COCdCtH + L6: Cs-(Cds-Od)(Cds-Cdd)CtH + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CtH // C-COCkCtH + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CtH // C-CO(Cd-Ca)CtH + L5: Cs-C=SC=SCtH // C-CSCSCtH + L5: Cs-C=S(Cds-Cd)CtH + L6: Cs-C=S(Cds-Cds)CtH // C-CSCdCtH + L6: Cs-C=S(Cds-Cdd)CtH + L7: Cs-C=S(Cds-Cdd-Sd)CtH // C-CSCkCtH + L7: Cs-C=S(Cds-Cdd-Cd)CtH // C-CS(Cd-Ca)CtH + L5: Cs-(Cds-Cd)(Cds-Cd)CtH + L6: Cs-(Cds-Cds)(Cds-Cds)CtH // C-CdCdCtH + L6: Cs-(Cds-Cdd)(Cds-Cds)CtH + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CtH // Cs-CkCdCtH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtH // Cs-CkCdCtH + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH // Cs-(Cd-Ca)CdCtH + L6: Cs-(Cds-Cdd)(Cds-Cdd)CtH + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtH // Cs-CkCkCtH + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtH // Cs-Ck(Cd-Ca)CtH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtH // Cs-CkCkCtH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtH // Cs-Ck(Cd-Ca)CtH + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH // Cs-(Cd-Ca)(Cd-Ca)CtH + L4: Cs-CbCdsCdsH + L5: Cs-(Cds-Od)(Cds-Od)CbH // C-COCOCbH + L5: Cs-(Cds-Od)(Cds-Cd)CbH + L6: Cs-(Cds-Od)(Cds-Cds)CbH // C-COCdCbH + L6: Cs-(Cds-Od)(Cds-Cdd)CbH + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CbH // C-COCkCbH + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CbH // C-CO(Cd-Ca)CbH + L5: Cs-C=SC=SCbH // C-CSCSCbH + L5: Cs-C=S(Cds-Cd)CbH + L6: Cs-C=S(Cds-Cds)CbH // C-CSCdCbH + L6: Cs-C=S(Cds-Cdd)CbH + L7: Cs-C=S(Cds-Cdd-Sd)CbH // C-CSCkCbH + L7: Cs-C=S(Cds-Cdd-Cd)CbH // C-CS(Cd-Ca)CbH + L5: Cs-(Cds-Cd)(Cds-Cd)CbH + L6: Cs-(Cds-Cds)(Cds-Cds)CbH // C-CdCdCbH + L6: Cs-(Cds-Cdd)(Cds-Cds)CbH + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CbH // Cs-CkCdCbH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbH // Cs-CkCdCbH + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH // Cs-(Cd-Ca)CdCbH + L6: Cs-(Cds-Cdd)(Cds-Cdd)CbH + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbH // Cs-CkCkCbH + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbH // Cs-Ck(Cd-Ca)CbH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbH // Cs-CkCkCbH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbH // Cs-Ck(Cd-Ca)CbH + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH // Cs-(Cd-Ca)(Cd-Ca)CbH + L4: Cs-CtCtCdsH + L5: Cs-CtCt(Cds-Od)H // C-CtCtCOH + L5: Cs-CtCtC=SH // C-CtCtCSH + L5: Cs-CtCt(Cds-Cd)H + L6: Cs-CtCt(Cds-Cds)H // C-CtCtCdH + L6: Cs-CtCt(Cds-Cdd)H + L7: Cs-CtCt(Cds-Cdd-Od)H // C-CtCtCkH + L7: Cs-CtCt(Cds-Cdd-Sd)H // C-CtCtCkH + L7: Cs-CtCt(Cds-Cdd-Cd)H // C-CtCt(Cd-Ca)H + L4: Cs-CbCtCdsH + L5: Cs-CbCt(Cds-Od)H // C-CbCtCOH + L5: Cs-CbCtC=SH // C-CbCtCSH + L5: Cs-CbCt(Cds-Cd)H + L6: Cs-CbCt(Cds-Cds)H // C-CbCtCdH + L6: Cs-CbCt(Cds-Cdd)H + L7: Cs-CbCt(Cds-Cdd-Od)H // C-CbCtCkH + L7: Cs-CbCt(Cds-Cdd-Sd)H // C-CbCtCkH + L7: Cs-CbCt(Cds-Cdd-Cd)H // C-CbCt(Cd-Ca)H + L4: Cs-CbCbCdsH + L5: Cs-CbCb(Cds-Od)H // C-CbCbCOH + L5: Cs-CbCbC=SH // C-CbCbCSH + L5: Cs-CbCb(Cds-Cd)H + L6: Cs-CbCb(Cds-Cds)H // C-CbCbCdH + L6: Cs-CbCb(Cds-Cdd)H + L7: Cs-CbCb(Cds-Cdd-Od)H // C-CbCbCkH + L7: Cs-CbCb(Cds-Cdd-Sd)H // C-CbCbCkH + L7: Cs-CbCb(Cds-Cdd-Cd)H // C-CbCb(Cd-Ca)H + L4: Cs-CtCtCtH + L4: Cs-CbCtCtH + L4: Cs-CbCbCtH + L4: Cs-CbCbCbH + + L3: Cs-CCCC + L4: Cs-CsCsCsCs + L4: Cs-CdsCsCsCs + L5: Cs-(Cds-Od)CsCsCs // C-COCCC + L5: Cs-C=SCsCsCs // C-CSCCC + L5: Cs-(Cds-Cd)CsCsCs + L6: Cs-(Cds-Cds)CsCsCs // C-CdCCC + L6: Cs-(Cds-Cdd)CsCsCs + L7: Cs-(Cds-Cdd-Od)CsCsCs // C-CkCCC + L7: Cs-(Cds-Cdd-Sd)CsCsCs // C-CkCCC + L7: Cs-(Cds-Cdd-Cd)CsCsCs // C-(Cd-Ca)CCC + L4: Cs-CtCsCsCs + L4: Cs-CbCsCsCs + L4: Cs-CdsCdsCsCs + L5: Cs-(Cds-Od)(Cds-Od)CsCs // C-COCOCC + L5: Cs-(Cds-Od)(Cds-Cd)CsCs + L6: Cs-(Cds-Od)(Cds-Cds)CsCs // C-COCdCC + L6: Cs-(Cds-Od)(Cds-Cdd)CsCs + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CsCs // C-COCkCC + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs // C-CO(Cd-Ca)CC + L5: Cs-C=SC=SCsCs // C-CSCSCC + L5: Cs-C=S(Cds-Cd)CsCs + L6: Cs-C=S(Cds-Cds)CsCs // C-CSCdCC + L6: Cs-C=S(Cds-Cdd)CsCs + L7: Cs-C=S(Cds-Cdd-Sd)CsCs // C-CSCkCC + L7: Cs-C=S(Cds-Cdd-Cd)CsCs // C-CS(Cd-Ca)CC + L5: Cs-(Cds-Cd)(Cds-Cd)CsCs + L6: Cs-(Cds-Cds)(Cds-Cds)CsCs // C-CdCdCC + L6: Cs-(Cds-Cdd)(Cds-Cds)CsCs + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs // Cs-CkCdCC + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CsCs // Cs-CkCdCC + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs // Cs-(Cd-Ca)CdCC + L6: Cs-(Cds-Cdd)(Cds-Cdd)CsCs + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs // Cs-CkCkCC + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsCs // Cs-Ck(Cd-Ca)CC + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsCs // Cs-CkCkCC + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsCs // Cs-Ck(Cd-Ca)CC + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs // Cs-(Cd-Ca)(Cd-Ca)CC + L4: Cs-CtCdsCsCs + L5: Cs-(Cds-Od)CtCsCs // C-COCtCC + L5: Cs-C=SCtCsCs // C-CSCtCC + L5: Cs-(Cds-Cd)CtCsCs + L6: Cs-(Cds-Cds)CtCsCs // C-CdCtCC + L6: Cs-(Cds-Cdd)CtCsCs + L7: Cs-(Cds-Cdd-Od)CtCsCs // C-CkCtCC + L7: Cs-(Cds-Cdd-Sd)CtCsCs // C-CkCtCC + L7: Cs-(Cds-Cdd-Cd)CtCsCs // C-(Cd-Ca)CtCC + L4: Cs-CbCdsCsCs + L5: Cs-(Cds-Od)CbCsCs // C-COCbCC + L5: Cs-C=SCbCsCs // C-CSCbCC + L5: Cs-(Cds-Cd)CbCsCs + L6: Cs-(Cds-Cds)CbCsCs // C-CdCbCC + L6: Cs-(Cds-Cdd)CbCsCs + L7: Cs-(Cds-Cdd-Od)CbCsCs // C-CkCbCC + L7: Cs-(Cds-Cdd-Sd)CbCsCs // C-CkCbCC + L7: Cs-(Cds-Cdd-Cd)CbCsCs // C-(Cd-Ca)CbCC + L4: Cs-CtCtCsCs + L4: Cs-CbCtCsCs + L4: Cs-CbCbCsCs + L4: Cs-CdsCdsCdsCs + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs // C-COCOCOC + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cs + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs // C-COCOCdC + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cs + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs // C-COCOCkC + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs // C-COCO(Cd-Ca)C + L5: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cs + L6: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs // C-COCdCdC + L6: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cs + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs // Cs-COCkCdC + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs // Cs-CO(Cd-Ca)CdC + L6: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cs + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs // Cs-COCkCkC + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs // Cs-COCk(Cd-Ca)C + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs // Cs-CO(Cd-Ca)(Cd-Ca)C + L5: Cs-C=SC=SC=SCs // C-CSCSCSC + L5: Cs-C=SC=S(Cds-Cd)Cs + L6: Cs-C=SC=S(Cds-Cds)Cs // C-CSCSCdC + L6: Cs-C=SC=S(Cds-Cdd)Cs + L7: Cs-C=SC=S(Cds-Cdd-Sd)Cs // C-CSCSCkC + L7: Cs-C=SC=S(Cds-Cdd-Cd)Cs // C-CSCS(Cd-Ca)C + L5: Cs-C=S(Cds-Cd)(Cds-Cd)Cs + L6: Cs-C=S(Cds-Cds)(Cds-Cds)Cs // C-CSCdCdC + L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Cs + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cs // Cs-CSCkCdC + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cs // Cs-CS(Cd-Ca)CdC + L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Cs + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs // Cs-CSCkCkC + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs // Cs-CSCk(Cd-Ca)C + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs // Cs-CS(Cd-Ca)(Cd-Ca)C + L5: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs // C-CdCdCdC + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs // C-CdCdCkC + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cs // C-CdCdCkC + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs // C-CdCd(Cd-Ca)C + L6: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs // C-CdCkCkC + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs // C-CdCk(Cd-Ca)C + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs // C-CdCkCkC + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs // C-CdCk(Cd-Ca)C + L7: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs // C-Cd(Cd-Ca)(Cd-Ca)C + L6: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs // C-CkCkCkC + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs // C-CkCk(Cd-Ca)C + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs // C-Ck(Cd-Ca)(Cd-Ca)C + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cs // C-CkCkCkC + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cs // C-CkCk(Cd-Ca)C + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs // C-Ck(Cd-Ca)(Cd-Ca)C + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs // C-(Cd-Ca)(Cd-Ca)(Cd-Ca)C + L4: Cs-CtCdsCdsCs + L5: Cs-(Cds-Od)(Cds-Od)CtCs // C-COCOCtC + L5: Cs-(Cds-Od)(Cds-Cd)CtCs + L6: Cs-(Cds-Od)(Cds-Cds)CtCs // C-COCdCtC + L6: Cs-(Cds-Od)(Cds-Cdd)CtCs + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CtCs // C-COCkCtC + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs // C-CO(Cd-Ca)CtC + L5: Cs-C=SC=SCtCs // C-CSCSCtC + L5: Cs-C=S(Cds-Cd)CtCs + L6: Cs-C=S(Cds-Cds)CtCs // C-CSCdCtC + L6: Cs-C=S(Cds-Cdd)CtCs + L7: Cs-C=S(Cds-Cdd-Sd)CtCs // C-CSCkCtC + L7: Cs-C=S(Cds-Cdd-Cd)CtCs // C-CS(Cd-Ca)CtC + L5: Cs-(Cds-Cd)(Cds-Cd)CtCs + L6: Cs-(Cds-Cds)(Cds-Cds)CtCs // C-CdCdCtC + L6: Cs-(Cds-Cdd)(Cds-Cds)CtCs + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs // Cs-CkCdCtC + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCs // Cs-CkCdCtC + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs // Cs-(Cd-Ca)CdCtC + L6: Cs-(Cds-Cdd)(Cds-Cdd)CtCs + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCs // Cs-CkCkCtC + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCs // Cs-Ck(Cd-Ca)CtC + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCs // Cs-CkCkCtC + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCs // Cs-Ck(Cd-Ca)CtC + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs // Cs-(Cd-Ca)(Cd-Ca)CtC + L4: Cs-CbCdsCdsCs + L5: Cs-(Cds-Od)(Cds-Od)CbCs // C-COCOCbC + L5: Cs-(Cds-Od)(Cds-Cd)CbCs + L6: Cs-(Cds-Od)(Cds-Cds)CbCs // C-COCdCbC + L6: Cs-(Cds-Od)(Cds-Cdd)CbCs + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CbCs // C-COCkCbC + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs // C-CO(Cd-Ca)CbC + L5: Cs-C=SC=SCbCs // C-CSCSCbC + L5: Cs-C=S(Cds-Cd)CbCs + L6: Cs-C=S(Cds-Cds)CbCs // C-CSCdCbC + L6: Cs-C=S(Cds-Cdd)CbCs + L7: Cs-C=S(Cds-Cdd-Sd)CbCs // C-CSCkCbC + L7: Cs-C=S(Cds-Cdd-Cd)CbCs // C-CS(Cd-Ca)CbC + L5: Cs-(Cds-Cd)(Cds-Cd)CbCs + L6: Cs-(Cds-Cds)(Cds-Cds)CbCs // C-CdCdCbC + L6: Cs-(Cds-Cdd)(Cds-Cds)CbCs + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs // Cs-CkCdCbC + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCs // Cs-CkCdCbC + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs // Cs-(Cd-Ca)CdCbC + L6: Cs-(Cds-Cdd)(Cds-Cdd)CbCs + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCs // Cs-CkCkCbC + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCs // Cs-Ck(Cd-Ca)CbC + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCs // Cs-CkCkCbC + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCs // Cs-Ck(Cd-Ca)CbC + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs // Cs-(Cd-Ca)(Cd-Ca)CbC + L4: Cs-CtCtCdsCs + L5: Cs-(Cds-Od)CtCtCs // C-COCtCtC + L5: Cs-C=SCtCtCs // C-CSCtCtC + L5: Cs-(Cds-Cd)CtCtCs + L6: Cs-(Cds-Cds)CtCtCs // C-CdCtCtC + L6: Cs-(Cds-Cdd)CtCtCs + L7: Cs-(Cds-Cdd-Od)CtCtCs // C-CkCtCtC + L7: Cs-(Cds-Cdd-Sd)CtCtCs // C-CkCtCtC + L7: Cs-(Cds-Cdd-Cd)CtCtCs // C-(Cd-Ca)CtCtC + L4: Cs-CbCtCdsCs + L5: Cs-(Cds-Od)CbCtCs // C-COCbCtC + L5: Cs-C=SCbCtCs // C-CSCbCtC + L5: Cs-(Cds-Cd)CbCtCs + L6: Cs-(Cds-Cds)CbCtCs // C-CdCbCtC + L6: Cs-(Cds-Cdd)CbCtCs + L7: Cs-(Cds-Cdd-Od)CbCtCs // C-CkCbCtC + L7: Cs-(Cds-Cdd-Sd)CbCtCs // C-CkCbCtC + L7: Cs-(Cds-Cdd-Cd)CbCtCs // C-(Cd-Ca)CbCtC + L4: Cs-CbCbCdsCs + L5: Cs-(Cds-Od)CbCbCs // C-COCbCbC + L5: Cs-C=SCbCbCs // C-CSCbCbC + L5: Cs-(Cds-Cd)CbCbCs + L6: Cs-(Cds-Cds)CbCbCs // C-CdCbCbC + L6: Cs-(Cds-Cdd)CbCbCs + L7: Cs-(Cds-Cdd-Od)CbCbCs // C-CkCbCbC + L7: Cs-(Cds-Cdd-Sd)CbCbCs // C-CkCbCbC + L7: Cs-(Cds-Cdd-Cd)CbCbCs // C-(Cd-Ca)CbCbC + L4: Cs-CtCtCtCs + L4: Cs-CbCtCtCs + L4: Cs-CbCbCtCs + L4: Cs-CbCbCbCs + L4: Cs-CdsCdsCdsCds + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Od) // C-COCOCOCO + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cd) + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) // C-COCOCOCd + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd) + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Od) // C-COCOCOCk + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd) // C-COCOCO(Cd-Ca) + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)(Cds-Cd) + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) // C-COCOCdCd + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cds) + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) // Cs-COCOCkCd + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds) // Cs-COCO(Cd-Ca)Cd + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cdd) + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) // Cs-COCOCkCk + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) // Cs-COCOCk(Cd-Ca) + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // Cs-COCO(Cd-Ca)(Cd-Ca) + L5: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)(Cds-Cd) + L6: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) // C-COCdCdCd + L6: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd) + L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) // C-COCdCdCk + L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) // C-COCdCd(Cd-Ca) + L6: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) + L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) // C-COCdCkCk + L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) // C-COCdCk(Cd-Ca) + L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-COCd(Cd-Ca)(Cd-Ca) + L6: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) // C-COCkCkCk + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) // C-COCkCk(Cd-Ca) + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-COCk(Cd-Ca)(Cd-Ca) + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-CO(Cd-Ca)(Cd-Ca)(Cd-Ca) + L5: Cs-C=SC=SC=SC=S // C-CSCSCSCS + L5: Cs-C=SC=SC=S(Cds-Cd) + L6: Cs-C=SC=SC=S(Cds-Cds) // C-CSCSCSCd + L6: Cs-C=SC=SC=S(Cds-Cdd) + L7: Cs-C=SC=SC=S(Cds-Cdd-Sd) // C-CSCSCSCk + L7: Cs-C=SC=SC=S(Cds-Cdd-Cd) // C-CSCSCS(Cd-Ca) + L5: Cs-C=SC=S(Cds-Cd)(Cds-Cd) + L6: Cs-C=SC=S(Cds-Cds)(Cds-Cds) // C-CSCSCdCd + L6: Cs-C=SC=S(Cds-Cdd)(Cds-Cds) + L7: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cds) // Cs-CSCSCkCd + L7: Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cds) // Cs-CSCS(Cd-Ca)Cd + L6: Cs-C=SC=S(Cds-Cdd)(Cds-Cdd) + L7: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Sd) // Cs-CSCSCkCk + L7: Cs-C=SC=S(Cds-Cdd-Sd)(Cds-Cdd-Cd) // Cs-CSCSCk(Cd-Ca) + L7: Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cdd-Cd) // Cs-CSCS(Cd-Ca)(Cd-Ca) + L5: Cs-C=S(Cds-Cd)(Cds-Cd)(Cds-Cd) + L6: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cds) // C-CSCdCdCd + L6: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd) + L7: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd) // C-CSCdCdCk + L7: Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) // C-CSCdCd(Cd-Ca) + L6: Cs-C=S(Cds-Cds)(Cds-Cdd)(Cds-Cdd) + L7: Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd) // C-CSCdCkCk + L7: Cs-C=S(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd) // C-CSCdCk(Cd-Ca) + L7: Cs-C=S(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-CSCd(Cd-Ca)(Cd-Ca) + L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) // C-CSCkCkCk + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) // C-CSCkCk(Cd-Ca) + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-CSCk(Cd-Ca)(Cd-Ca) + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-CS(Cd-Ca)(Cd-Ca)(Cd-Ca) + L5: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd) + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) // C-CdCdCdCd + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd) + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) // C-CdCdCdCk + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd) // C-CdCdCdCk + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) // C-CdCdCd(Cd-Ca) + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) // C-CdCdCkCk + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) // C-CdCdCk(Cd-Ca) + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd) // C-CdCdCkCk + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd) // C-CdCdCk(Cd-Ca) + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-CdCd(Cd-Ca)(Cd-Ca) + L6: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) // C-CdCkCkCk + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) // C-CdCkCk(Cd-Ca) + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-CdCk(Cd-Ca)(Cd-Ca) + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) // C-CdCkCkCk + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) // C-CdCkCk(Cd-Ca) + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-CdCk(Cd-Ca)(Cd-Ca) + L7: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-Cd(Cd-Ca)(Cd-Ca)(Cd-Ca) + L6: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) // C-CkCkCkCk + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) // C-CkCkCk(Cd-Ca) + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-CkCk(Cd-Ca)(Cd-Ca) + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-Ck(Cd-Ca)(Cd-Ca)(Cd-Ca) + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd) // C-CkCkCkCk + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd) // C-CkCkCk(Cd-Ca) + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-CkCk(Cd-Ca)(Cd-Ca) + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-Ck(Cd-Ca)(Cd-Ca)(Cd-Ca) + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) // C-(Cd-Ca)(Cd-Ca)(Cd-Ca)(Cd-Ca) + L4: Cs-CtCdsCdsCds + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct // C-COCOCOCt + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Ct + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct // C-COCOCdCt + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Ct + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Ct // C-COCOCkCt + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct // C-COCO(Cd-Ca)Ct + L5: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Ct + L6: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct // C-COCdCdCt + L6: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Ct + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct // Cs-COCkCdCt + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct // Cs-CO(Cd-Ca)CdCt + L6: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Ct + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct // Cs-COCkCkCt + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct // Cs-COCk(Cd-Ca)Ct + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct // Cs-CO(Cd-Ca)(Cd-Ca)Ct + L5: Cs-C=SC=SC=SCt // C-CSCSCSCt + L5: Cs-C=SC=S(Cds-Cd)Ct + L6: Cs-C=SC=S(Cds-Cds)Ct // C-CSCSCdCt + L6: Cs-C=SC=S(Cds-Cdd)Ct + L7: Cs-C=SC=S(Cds-Cdd-Sd)Ct // C-CSCSCkCt + L7: Cs-C=SC=S(Cds-Cdd-Cd)Ct // C-CSCS(Cd-Ca)Ct + L5: Cs-C=S(Cds-Cd)(Cds-Cd)Ct + L6: Cs-C=S(Cds-Cds)(Cds-Cds)Ct // C-CSCdCdCt + L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Ct + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ct // Cs-CSCkCdCt + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ct // Cs-CS(Cd-Ca)CdCt + L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Ct + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct // Cs-CSCkCkCt + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct // Cs-CSCk(Cd-Ca)Ct + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct // Cs-CS(Cd-Ca)(Cd-Ca)Ct + L5: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct // C-CdCdCdCt + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct // C-CdCdCkCt + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ct // C-CdCdCkCt + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct // C-CdCd(Cd-Ca)Ct + L6: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct // C-CdCkCkCt + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct // C-CdCk(Cd-Ca)Ct + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct // C-CdCkCkCt + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct // C-CdCk(Cd-Ca)Ct + L7: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct // C-Cd(Cd-Ca)(Cd-Ca)Ct + L6: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct // C-CkCkCkCt + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct // C-CkCk(Cd-Ca)Ct + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct // C-Ck(Cd-Ca)(Cd-Ca)Ct + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ct // C-CkCkCkCt + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ct // C-CkCk(Cd-Ca)Ct + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct // C-Ck(Cd-Ca)(Cd-Ca)Ct + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct // C-(Cd-Ca)(Cd-Ca)(Cd-Ca)Ct + L4: Cs-CbCdsCdsCds + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb // C-COCOCOCb + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cb + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb // C-COCOCdCb + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cb + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cb // C-COCOCkCb + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb // C-COCO(Cd-Ca)Cb + L5: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cb + L6: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb // C-COCdCdCb + L6: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cb + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb // Cs-COCkCdCb + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb // Cs-CO(Cd-Ca)CdCb + L6: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cb + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb // Cs-COCkCkCb + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb // Cs-COCk(Cd-Ca)Cb + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb // Cs-CO(Cd-Ca)(Cd-Ca)Cb + L5: Cs-C=SC=SC=SCb // C-CSCSCSCb + L5: Cs-C=SC=S(Cds-Cd)Cb + L6: Cs-C=SC=S(Cds-Cds)Cb // C-CSCSCdCb + L6: Cs-C=SC=S(Cds-Cdd)Cb + L7: Cs-C=SC=S(Cds-Cdd-Sd)Cb // C-CSCSCkCb + L7: Cs-C=SC=S(Cds-Cdd-Cd)Cb // C-CSCS(Cd-Ca)Cb + L5: Cs-C=S(Cds-Cd)(Cds-Cd)Cb + L6: Cs-C=S(Cds-Cds)(Cds-Cds)Cb // C-CSCdCdCb + L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Cb + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Cb // Cs-CSCkCdCb + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cb // Cs-CS(Cd-Ca)CdCb + L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Cb + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb // Cs-CSCkCkCb + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb // Cs-CSCk(Cd-Ca)Cb + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb // Cs-CS(Cd-Ca)(Cd-Ca)Cb + L5: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb // C-CdCdCdCb + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb // C-CdCdCkCb + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Cb // C-CdCdCkCb + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb // C-CdCd(Cd-Ca)Cb + L6: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb // C-CdCkCkCb + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb // C-CdCk(Cd-Ca)Cb + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb // C-CdCkCkCb + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb // C-CdCk(Cd-Ca)Cb + L7: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb // C-Cd(Cd-Ca)(Cd-Ca)Cb + L6: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb // C-CkCkCkCb + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb // C-CkCk(Cd-Ca)Cb + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb // C-Ck(Cd-Ca)(Cd-Ca)Cb + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Cb // C-CkCkCkCb + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Cb // C-CkCk(Cd-Ca)Cb + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb // C-Ck(Cd-Ca)(Cd-Ca)Cb + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb // C-(Cd-Ca)(Cd-Ca)(Cd-Ca)Cb + L4: Cs-CtCtCdsCds + L5: Cs-(Cds-Od)(Cds-Od)CtCt // C-COCOCtCt + L5: Cs-(Cds-Od)(Cds-Cd)CtCt + L6: Cs-(Cds-Od)(Cds-Cds)CtCt // C-COCdCtCt + L6: Cs-(Cds-Od)(Cds-Cdd)CtCt + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CtCt // C-COCkCtCt + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt // C-CO(Cd-Ca)CtCt + L5: Cs-C=SC=SCtCt // C-CSCSCtCt + L5: Cs-C=S(Cds-Cd)CtCt + L6: Cs-C=S(Cds-Cds)CtCt // C-CSCdCtCt + L6: Cs-C=S(Cds-Cdd)CtCt + L7: Cs-C=S(Cds-Cdd-Sd)CtCt // C-CSCkCtCt + L7: Cs-C=S(Cds-Cdd-Cd)CtCt // C-CS(Cd-Ca)CtCt + L5: Cs-(Cds-Cd)(Cds-Cd)CtCt + L6: Cs-(Cds-Cds)(Cds-Cds)CtCt // C-CdCdCtCt + L6: Cs-(Cds-Cdd)(Cds-Cds)CtCt + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt // Cs-CkCdCtCt + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtCt // Cs-CkCdCtCt + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt // Cs-(Cd-Ca)CdCtCt + L6: Cs-(Cds-Cdd)(Cds-Cdd)CtCt + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCt // Cs-CkCkCtCt + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCt // Cs-Ck(Cd-Ca)CtCt + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtCt // Cs-CkCkCtCt + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtCt // Cs-Ck(Cd-Ca)CtCt + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt // Cs-(Cd-Ca)(Cd-Ca)CtCt + L4: Cs-CbCtCdsCds + L5: Cs-(Cds-Od)(Cds-Od)CbCt // C-COCOCbCt + L5: Cs-(Cds-Od)(Cds-Cd)CbCt + L6: Cs-(Cds-Od)(Cds-Cds)CbCt // C-COCdCbCt + L6: Cs-(Cds-Od)(Cds-Cdd)CbCt + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CbCt // C-COCkCbCt + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt // C-CO(Cd-Ca)CbCt + L5: Cs-C=SC=SCbCt // C-CSCSCbCt + L5: Cs-C=S(Cds-Cd)CbCt + L6: Cs-C=S(Cds-Cds)CbCt // C-CSCdCbCt + L6: Cs-C=S(Cds-Cdd)CbCt + L7: Cs-C=S(Cds-Cdd-Sd)CbCt // C-CSCkCbCt + L7: Cs-C=S(Cds-Cdd-Cd)CbCt // C-CS(Cd-Ca)CbCt + L5: Cs-(Cds-Cd)(Cds-Cd)CbCt + L6: Cs-(Cds-Cds)(Cds-Cds)CbCt // C-CdCdCbCt + L6: Cs-(Cds-Cdd)(Cds-Cds)CbCt + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt // Cs-CkCdCbCt + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCt // Cs-CkCdCbCt + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt // Cs-(Cd-Ca)CdCbCt + L6: Cs-(Cds-Cdd)(Cds-Cdd)CbCt + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCt // Cs-CkCkCbCt + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCt // Cs-Ck(Cd-Ca)CbCt + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCt // Cs-CkCkCbCt + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCt // Cs-Ck(Cd-Ca)CbCt + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt // Cs-(Cd-Ca)(Cd-Ca)CbCt + L4: Cs-CbCbCdsCds + L5: Cs-(Cds-Od)(Cds-Od)CbCb // C-COCOCbCb + L5: Cs-(Cds-Od)(Cds-Cd)CbCb + L6: Cs-(Cds-Od)(Cds-Cds)CbCb // C-COCdCbCb + L6: Cs-(Cds-Od)(Cds-Cdd)CbCb + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CbCb // C-COCkCbCb + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb // C-CO(Cd-Ca)CbCb + L5: Cs-C=SC=SCbCb // C-CSCSCbCb + L5: Cs-C=S(Cds-Cd)CbCb + L6: Cs-C=S(Cds-Cds)CbCb // C-CSCdCbCb + L6: Cs-C=S(Cds-Cdd)CbCb + L7: Cs-C=S(Cds-Cdd-Sd)CbCb // C-CSCkCbCb + L7: Cs-C=S(Cds-Cdd-Cd)CbCb // C-CS(Cd-Ca)CbCb + L5: Cs-(Cds-Cd)(Cds-Cd)CbCb + L6: Cs-(Cds-Cds)(Cds-Cds)CbCb // C-CdCdCbCb + L6: Cs-(Cds-Cdd)(Cds-Cds)CbCb + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb // Cs-CkCdCbCb + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbCb // Cs-CkCdCbCb + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb // Cs-(Cd-Ca)CdCbCb + L6: Cs-(Cds-Cdd)(Cds-Cdd)CbCb + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCb // Cs-CkCkCbCb + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCb // Cs-Ck(Cd-Ca)CbCb + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbCb // Cs-CkCkCbCb + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbCb // Cs-Ck(Cd-Ca)CbCb + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb // Cs-(Cd-Ca)(Cd-Ca)CbCb + L4: Cs-CtCtCtCds + L5: Cs-(Cds-Od)CtCtCt // C-COCtCtCt + L5: Cs-C=SCtCtCt // C-CSCtCtCt + L5: Cs-(Cds-Cd)CtCtCt + L6: Cs-(Cds-Cds)CtCtCt // C-CdCtCtCt + L6: Cs-(Cds-Cdd)CtCtCt + L7: Cs-(Cds-Cdd-Od)CtCtCt // C-CkCtCtCt + L7: Cs-(Cds-Cdd-Sd)CtCtCt // C-CkCtCtCt + L7: Cs-(Cds-Cdd-Cd)CtCtCt // C-(Cd-Ca)CtCtCt + L4: Cs-CbCtCtCds + L5: Cs-(Cds-Od)CbCtCt // C-COCbCtCt + L5: Cs-C=SCbCtCt // C-CSCbCtCt + L5: Cs-(Cds-Cd)CbCtCt + L6: Cs-(Cds-Cds)CbCtCt // C-CdCbCtCt + L6: Cs-(Cds-Cdd)CbCtCt + L7: Cs-(Cds-Cdd-Od)CbCtCt // C-CkCbCtCt + L7: Cs-(Cds-Cdd-Sd)CbCtCt // C-CkCbCtCt + L7: Cs-(Cds-Cdd-Cd)CbCtCt // C-(Cd-Ca)CbCtCt + L4: Cs-CbCbCtCds + L5: Cs-(Cds-Od)CbCbCt // C-COCbCbCt + L5: Cs-C=SCbCbCt // C-CSCbCbCt + L5: Cs-(Cds-Cd)CbCbCt + L6: Cs-(Cds-Cds)CbCbCt // C-CdCbCbCt + L6: Cs-(Cds-Cdd)CbCbCt + L7: Cs-(Cds-Cdd-Od)CbCbCt // C-CkCbCbCt + L7: Cs-(Cds-Cdd-Sd)CbCbCt // C-CkCbCbCt + L7: Cs-(Cds-Cdd-Cd)CbCbCt // C-(Cd-Ca)CbCbCt + L4: Cs-CbCbCbCds + L5: Cs-(Cds-Od)CbCbCb // C-COCbCbCb + L5: Cs-C=SCbCbCb // C-CSCbCbCb + L5: Cs-(Cds-Cd)CbCbCb + L6: Cs-(Cds-Cds)CbCbCb // C-CdCbCbCb + L6: Cs-(Cds-Cdd)CbCbCb + L7: Cs-(Cds-Cdd-Od)CbCbCb // C-CkCbCbCb + L7: Cs-(Cds-Cdd-Sd)CbCbCb // C-CkCbCbCb + L7: Cs-(Cds-Cdd-Cd)CbCbCb // C-(Cd-Ca)CbCbCb + L4: Cs-CtCtCtCt + L4: Cs-CbCtCtCt + L4: Cs-CbCbCtCt + L4: Cs-CbCbCbCt + L4: Cs-CbCbCbCb + + L3: Cs-CCCOs + L4: Cs-CsCsCsOs + L4: Cs-CdsCsCsOs + L5: Cs-(Cds-Od)CsCsOs // C-OCOCC + L5: Cs-(Cds-Cd)CsCsOs + L6: Cs-(Cds-Cds)CsCsOs // C-OCdCC + L6: Cs-(Cds-Cdd)CsCsOs + L7: Cs-(Cds-Cdd-Od)CsCsOs // C-OCkCC + L7: Cs-(Cds-Cdd-Cd)CsCsOs // C-O(Cd-Ca)CC + L4: Cs-OsCtCsCs + L4: Cs-CbCsCsOs + L4: Cs-CdsCdsCsOs + L5: Cs-(Cds-Od)(Cds-Od)CsOs // C-OCOCOC + L5: Cs-(Cds-Od)(Cds-Cd)CsOs + L6: Cs-(Cds-Od)(Cds-Cds)CsOs // C-OCOCdC + L6: Cs-(Cds-Od)(Cds-Cdd)CsOs + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CsOs // C-OCOCkC + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs // C-OCO(Cd-Ca)C + L5: Cs-(Cds-Cd)(Cds-Cd)CsOs + L6: Cs-(Cds-Cds)(Cds-Cds)CsOs // C-OCdCdC + L6: Cs-(Cds-Cdd)(Cds-Cds)CsOs + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs // Cs-OCkCdC + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs // Cs-O(Cd-Ca)CdC + L6: Cs-(Cds-Cdd)(Cds-Cdd)CsOs + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs // Cs-OCkCkC + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsOs // Cs-OCk(Cd-Ca)C + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs // Cs-O(Cd-Ca)(Cd-Ca)C + L4: Cs-CtCdsCsOs + L5: Cs-(Cds-Od)CtCsOs // C-OCOCtC + L5: Cs-(Cds-Cd)CtCsOs + L6: Cs-(Cds-Cds)CtCsOs // C-OCdCtC + L6: Cs-(Cds-Cdd)CtCsOs + L7: Cs-(Cds-Cdd-Od)CtCsOs // C-OCkCtC + L7: Cs-(Cds-Cdd-Cd)CtCsOs // C-O(Cd-Ca)CtC + L4: Cs-CbCdsCsOs + L5: Cs-(Cds-Od)CbCsOs // C-OCOCbC + L5: Cs-(Cds-Cd)CbCsOs + L6: Cs-(Cds-Cds)CbCsOs // C-OCdCbC + L6: Cs-(Cds-Cdd)CbCsOs + L7: Cs-(Cds-Cdd-Od)CbCsOs // C-OCkCbC + L7: Cs-(Cds-Cdd-Cd)CbCsOs // C-O(Cd-Ca)CbC + L4: Cs-CtCtCsOs + L4: Cs-CbCtCsOs + L4: Cs-CbCbCsOs + L4: Cs-CdsCdsCdsOs + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Os // C-OCOCOCO + L5: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Os + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os // C-OCOCOCd + L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Os + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Os // C-OCOCOCk + L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os // C-OCOCO(Cd-Ca) + L5: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Os + L6: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os // C-OCOCdCd + L6: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Os + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os // Cs-OCOCkCd + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os // Cs-OCO(Cd-Ca)Cd + L6: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Os + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os // Cs-OCOCkCk + L7: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os // Cs-OCOCk(Cd-Ca) + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os // Cs-OCO(Cd-Ca)(Cd-Ca) + L5: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Os + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os // C-OCdCdCd + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Os + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os // C-OCdCdCk + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os // C-OCdCd(Cd-Ca) + L6: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Os + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os // C-OCdCkCk + L7: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os // C-OCdCk(Cd-Ca) + L7: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os // C-OCd(Cd-Ca)(Cd-Ca) + L6: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Os + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os // C-OCkCkCk + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os // C-OCkCk(Cd-Ca) + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os // C-OCk(Cd-Ca)(Cd-Ca) + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os // C-O(Cd-Ca)(Cd-Ca)(Cd-Ca) + L4: Cs-CtCdsCdsOs + L5: Cs-(Cds-Od)(Cds-Od)CtOs // C-COCOCtO + L5: Cs-(Cds-Od)(Cds-Cd)CtOs + L6: Cs-(Cds-Od)(Cds-Cds)CtOs // C-COCdCtO + L6: Cs-(Cds-Od)(Cds-Cdd)CtOs + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CtOs // C-COCkCtO + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs // C-CO(Cd-Ca)CtO + L5: Cs-(Cds-Cd)(Cds-Cd)CtOs + L6: Cs-(Cds-Cds)(Cds-Cds)CtOs // C-CdCdCtO + L6: Cs-(Cds-Cdd)(Cds-Cds)CtOs + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs // Cs-CkCdCtO + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs // Cs-(Cd-Ca)CdCtO + L6: Cs-(Cds-Cdd)(Cds-Cdd)CtOs + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtOs // Cs-CkCkCtO + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtOs // Cs-Ck(Cd-Ca)CtO + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs // Cs-(Cd-Ca)(Cd-Ca)CtO + L4: Cs-CbCdsCdsOs + L5: Cs-(Cds-Od)(Cds-Od)CbOs // C-COCOCbO + L5: Cs-(Cds-Od)(Cds-Cd)CbOs + L6: Cs-(Cds-Od)(Cds-Cds)CbOs // C-COCdCbO + L6: Cs-(Cds-Od)(Cds-Cdd)CbOs + L7: Cs-(Cds-Od)(Cds-Cdd-Od)CbOs // C-COCkCbO + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs // C-CO(Cd-Ca)CbO + L5: Cs-(Cds-Cd)(Cds-Cd)CbOs + L6: Cs-(Cds-Cds)(Cds-Cds)CbOs // C-CdCdCbO + L6: Cs-(Cds-Cdd)(Cds-Cds)CbOs + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs // Cs-CkCdCbO + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs // Cs-(Cd-Ca)CdCbO + L6: Cs-(Cds-Cdd)(Cds-Cdd)CbOs + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbOs // Cs-CkCkCbO + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbOs // Cs-Ck(Cd-Ca)CbO + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs // Cs-(Cd-Ca)(Cd-Ca)CbO + L4: Cs-CtCtCdsOs + L5: Cs-(Cds-Od)CtCtOs // C-OCOCtCt + L5: Cs-(Cds-Cd)CtCtOs + L6: Cs-(Cds-Cds)CtCtOs // C-OCdCtCt + L6: Cs-(Cds-Cdd)CtCtOs + L7: Cs-(Cds-Cdd-Od)CtCtOs // C-OCkCtCt + L7: Cs-(Cds-Cdd-Cd)CtCtOs // C-O(Cd-Ca)CtCt + L4: Cs-CbCtCdsOs + L5: Cs-(Cds-Od)CbCtOs // C-OCOCbCt + L5: Cs-(Cds-Cd)CbCtOs + L6: Cs-(Cds-Cds)CbCtOs // C-OCdCbCt + L6: Cs-(Cds-Cdd)CbCtOs + L7: Cs-(Cds-Cdd-Od)CbCtOs // C-OCkCbCt + L7: Cs-(Cds-Cdd-Cd)CbCtOs // C-O(Cd-Ca)CbCt + L4: Cs-CbCbCdsOs + L5: Cs-(Cds-Od)CbCbOs // C-OCOCbCb + L5: Cs-(Cds-Cd)CbCbOs + L6: Cs-(Cds-Cds)CbCbOs // C-OCdCbCb + L6: Cs-(Cds-Cdd)CbCbOs + L7: Cs-(Cds-Cdd-Od)CbCbOs // C-OCkCbCb + L7: Cs-(Cds-Cdd-Cd)CbCbOs // C-O(Cd-Ca)CbCb + L4: Cs-CtCtCtOs + L4: Cs-CbCtCtOs + L4: Cs-CbCbCtOs + L4: Cs-CbCbCbOs + + L3: Cs-CCOsOs + L4: Cs-CsCsOsOs + L4: Cs-CdsCsOsOs + L5: Cs-(Cds-Od)CsOsOs // C-OOCOC + L5: Cs-(Cds-Cd)CsOsOs + L6: Cs-(Cds-Cds)CsOsOs // C-OOCdC + L6: Cs-(Cds-Cdd)CsOsOs + L7: Cs-(Cds-Cdd-Od)CsOsOs // C-OOCkC + L7: Cs-(Cds-Cdd-Cd)CsOsOs // C-OO(Cd-Ca)C + L4: Cs-CdsCdsOsOs + L5: Cs-(Cds-Od)(Cds-Od)OsOs // C-OOCOCO + L5: Cs-(Cds-Od)(Cds-Cd)OsOs + L6: Cs-(Cds-Od)(Cds-Cds)OsOs // C-OOCOCd + L6: Cs-(Cds-Od)(Cds-Cdd)OsOs + L7: Cs-(Cds-Od)(Cds-Cdd-Od)OsOs // C-OOCOCk + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs // C-OOCO(Cd-Ca) + L5: Cs-(Cds-Cd)(Cds-Cd)OsOs + L6: Cs-(Cds-Cds)(Cds-Cds)OsOs // C-CdCdOO + L6: Cs-(Cds-Cdd)(Cds-Cds)OsOs + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs // Cs-OOCkCd + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs // Cs-OO(Cd-Ca)Cd + L6: Cs-(Cds-Cdd)(Cds-Cdd)OsOs + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsOs // Cs-OOCkCk + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsOs // Cs-OOCk(Cd-Ca) + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs // Cs-OO(Cd-Ca)(Cd-Ca) + L4: Cs-CtCsOsOs + L4: Cs-CtCdsOsOs + L5: Cs-(Cds-Od)CtOsOs // C-OOCOCt + L5: Cs-(Cds-Cd)CtOsOs + L6: Cs-(Cds-Cds)CtOsOs // C-OOCdCt + L6: Cs-(Cds-Cdd)CtOsOs + L7: Cs-(Cds-Cdd-Od)CtOsOs // C-OOCkCt + L7: Cs-(Cds-Cdd-Cd)CtOsOs // C-OO(Cd-Ca)Ct + L4: Cs-CtCtOsOs + L4: Cs-CbCsOsOs + L4: Cs-CbCdsOsOs + L5: Cs-(Cds-Od)CbOsOs // C-OOCOCb + L5: Cs-(Cds-Cd)CbOsOs + L6: Cs-(Cds-Cds)CbOsOs // C-OOCdCb + L6: Cs-(Cds-Cdd)CbOsOs + L7: Cs-(Cds-Cdd-Od)CbOsOs // C-OOCkCb + L7: Cs-(Cds-Cdd-Cd)CbOsOs // C-OO(Cd-Ca)Cb + L4: Cs-CbCtOsOs + L4: Cs-CbCbOsOs + + L3: Cs-COsOsOs + L4: Cs-CsOsOsOs + L4: Cs-CdsOsOsOs + L5: Cs-(Cds-Od)OsOsOs // C-OOOCO + L5: Cs-(Cds-Cd)OsOsOs + L6: Cs-(Cds-Cds)OsOsOs // C-OOOCd + L6: Cs-(Cds-Cdd)OsOsOs + L7: Cs-(Cds-Cdd-Od)OsOsOs // C-OOOCk + L7: Cs-(Cds-Cdd-Cd)OsOsOs // C-OOO(Cd-Ca) + L4: Cs-CtOsOsOs + L4: Cs-CbOsOsOs + + L3: Cs-OsOsOsOs + + L3: Cs-COsOsH + L4: Cs-CsOsOsH + L4: Cs-CdsOsOsH + L5: Cs-(Cds-Od)OsOsH // C-OOCOH + L5: Cs-(Cds-Cd)OsOsH + L6: Cs-(Cds-Cds)OsOsH // C-OOCdH + L6: Cs-(Cds-Cdd)OsOsH + L7: Cs-(Cds-Cdd-Od)OsOsH // C-OOCkH + L7: Cs-(Cds-Cdd-Cd)OsOsH // C-OO(Cd-Ca)H + L4: Cs-CtOsOsH + L4: Cs-CbOsOsH + + L3: Cs-COsSsH + L4: Cs-CsOsSsH + L4: Cs-CdsOsSsH + L4: Cs-CtOsSsH + L4: Cs-CbOsSsH + + L3: Cs-COsOsSs + L4: Cs-CsOsOsSs + + L3: Cs-CCOsH + L4: Cs-CsCsOsH + L4: Cs-CdsCsOsH + L5: Cs-(Cds-Od)CsOsH // C-OCOCH + L5: Cs-(Cds-Cd)CsOsH + L6: Cs-(Cds-Cds)CsOsH // C-OCdCH + L6: Cs-(Cds-Cdd)CsOsH + L7: Cs-(Cds-Cdd-Od)CsOsH // C-OCkCH + L7: Cs-(Cds-Cdd-Cd)CsOsH // C-O(Cd-Ca)CH + L4: Cs-CdsCdsOsH + L5: Cs-(Cds-Od)(Cds-Od)OsH // C-OCOCOH + L5: Cs-(Cds-Od)(Cds-Cd)OsH + L6: Cs-(Cds-Od)(Cds-Cds)OsH // C-OCOCdH + L6: Cs-(Cds-Od)(Cds-Cdd)OsH + L7: Cs-(Cds-Od)(Cds-Cdd-Od)OsH // C-OCOCkH + L7: Cs-(Cds-Od)(Cds-Cdd-Cd)OsH // C-OCO(Cd-Ca)H + L5: Cs-(Cds-Cd)(Cds-Cd)OsH + L6: Cs-(Cds-Cds)(Cds-Cds)OsH // C-CdCdOH + L6: Cs-(Cds-Cdd)(Cds-Cds)OsH + L7: Cs-(Cds-Cdd-Od)(Cds-Cds)OsH // Cs-OCkCdH + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH // Cs-O(Cd-Ca)CdH + L6: Cs-(Cds-Cdd)(Cds-Cdd)OsH + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsH // Cs-OCkCkH + L7: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsH // Cs-OCk(Cd-Ca)H + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH // Cs-O(Cd-Ca)(Cd-Ca)H + L4: Cs-CtCsOsH + L4: Cs-CtCdsOsH + L5: Cs-(Cds-Od)CtOsH // C-OCOCtH + L5: Cs-(Cds-Cd)CtOsH + L6: Cs-(Cds-Cds)CtOsH // C-OCdCtH + L6: Cs-(Cds-Cdd)CtOsH + L7: Cs-(Cds-Cdd-Od)CtOsH // C-OCkCtH + L7: Cs-(Cds-Cdd-Cd)CtOsH // C-O(Cd-Ca)CtH + L4: Cs-CtCtOsH + L4: Cs-CbCsOsH + L4: Cs-CbCdsOsH + L5: Cs-(Cds-Od)CbOsH // C-OCOCbH + L5: Cs-(Cds-Cd)CbOsH + L6: Cs-(Cds-Cds)CbOsH // C-OCdCbH + L6: Cs-(Cds-Cdd)CbOsH + L7: Cs-(Cds-Cdd-Od)CbOsH // C-OCkCbH + L7: Cs-(Cds-Cdd-Cd)CbOsH // C-O(Cd-Ca)CbH + L4: Cs-CbCtOsH + L4: Cs-CbCbOsH + + L3: Cs-COsHH + L4: Cs-CsOsHH + L4: Cs-CdsOsHH + L5: Cs-(Cds-Od)OsHH // C-OCOHH + L5: Cs-(Cds-Cd)OsHH + L6: Cs-(Cds-Cds)OsHH // C-OCdHH + L6: Cs-(Cds-Cdd)OsHH + L7: Cs-(Cds-Cdd-Od)OsHH // C-OCkHH + L7: Cs-(Cds-Cdd-Cd)OsHH // C-O(Cd-Ca)HH + L4: Cs-CtOsHH + L4: Cs-CbOsHH + + L3: Cs-CCCSs + L4: Cs-CsCsCsSs + L4: Cs-CdsCsCsSs + L5: Cs-C=SCsCsSs // C-SCSCC + L5: Cs-(Cds-Cd)CsCsSs + L6: Cs-(Cds-Cds)CsCsSs // C-SCdCC + L6: Cs-(Cds-Cdd)CsCsSs + L7: Cs-(Cds-Cdd-Sd)CsCsSs // C-SCkCC + L7: Cs-(Cds-Cdd-Cd)CsCsSs // C-S(Cd-Ca)CC + L4: Cs-SsCtCsCs + L4: Cs-CbCsCsSs + L4: Cs-CdsCdsCsSs + L5: Cs-C=SC=SCsSs // C-SCSCSC + L5: Cs-C=S(Cds-Cd)CsSs + L6: Cs-C=S(Cds-Cds)CsSs // C-SCSCdC + L6: Cs-C=S(Cds-Cdd)CsSs + L7: Cs-C=S(Cds-Cdd-Sd)CsSs // C-SCSCkC + L7: Cs-C=S(Cds-Cdd-Cd)CsSs // C-SCS(Cd-Ca)C + L5: Cs-(Cds-Cd)(Cds-Cd)CsSs + L6: Cs-(Cds-Cds)(Cds-Cds)CsSs // C-SCdCdC + L6: Cs-(Cds-Cdd)(Cds-Cds)CsSs + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CsSs // Cs-SCkCdC + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsSs // Cs-S(Cd-Ca)CdC + L6: Cs-(Cds-Cdd)(Cds-Cdd)CsSs + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CsSs // Cs-SCkCkC + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CsSs // Cs-SCk(Cd-Ca)C + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsSs // Cs-S(Cd-Ca)(Cd-Ca)C + L4: Cs-CtCdsCsSs + L5: Cs-C=SCtCsSs // C-SCSCtC + L5: Cs-(Cds-Cd)CtCsSs + L6: Cs-(Cds-Cds)CtCsSs // C-SCdCtC + L6: Cs-(Cds-Cdd)CtCsSs + L7: Cs-(Cds-Cdd-Sd)CtCsSs // C-SCkCtC + L7: Cs-(Cds-Cdd-Cd)CtCsSs // C-S(Cd-Ca)CtC + L4: Cs-CbCdsCsSs + L5: Cs-C=SCbCsSs // C-SCSCbC + L5: Cs-(Cds-Cd)CbCsSs + L6: Cs-(Cds-Cds)CbCsSs // C-SCdCbC + L6: Cs-(Cds-Cdd)CbCsSs + L7: Cs-(Cds-Cdd-Sd)CbCsSs // C-SCkCbC + L7: Cs-(Cds-Cdd-Cd)CbCsSs // C-S(Cd-Ca)CbC + L4: Cs-CtCtCsSs + L4: Cs-CbCtCsSs + L4: Cs-CbCbCsSs + L4: Cs-CdsCdsCdsSs + L5: Cs-C=SC=SC=SSs // C-SCSCSCS + L5: Cs-C=SC=S(Cds-Cd)Ss + L6: Cs-C=SC=S(Cds-Cds)Ss // C-SCSCSCd + L6: Cs-C=SC=S(Cds-Cdd)Ss + L7: Cs-C=SC=S(Cds-Cdd-Sd)Ss // C-SCSCSCk + L7: Cs-C=SC=S(Cds-Cdd-Cd)Ss // C-SCSCS(Cd-Ca) + L5: Cs-C=S(Cds-Cd)(Cds-Cd)Ss + L6: Cs-C=S(Cds-Cds)(Cds-Cds)Ss // C-SCSCdCd + L6: Cs-C=S(Cds-Cdd)(Cds-Cds)Ss + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cds)Ss // Cs-SCSCkCd + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ss // Cs-SCS(Cd-Ca)Cd + L6: Cs-C=S(Cds-Cdd)(Cds-Cdd)Ss + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss // Cs-SCSCkCk + L7: Cs-C=S(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss // Cs-SCSCk(Cd-Ca) + L7: Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss // Cs-SCS(Cd-Ca)(Cd-Ca) + L5: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ss + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ss // C-SCdCdCd + L6: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ss + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Sd)Ss // C-SCdCdCk + L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ss // C-SCdCd(Cd-Ca) + L6: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ss + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss // C-SCdCkCk + L7: Cs-(Cds-Cds)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss // C-SCdCk(Cd-Ca) + L7: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss // C-SCd(Cd-Ca)(Cd-Ca) + L6: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ss + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Sd)Ss // C-SCkCkCk + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)(Cds-Cdd-Cd)Ss // C-SCkCk(Cd-Ca) + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss // C-SCk(Cd-Ca)(Cd-Ca) + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ss // C-S(Cd-Ca)(Cd-Ca)(Cd-Ca) + L4: Cs-CtCdsCdsSs + L5: Cs-C=SC=SCtSs // C-CSCSCtS + L5: Cs-C=S(Cds-Cd)CtSs + L6: Cs-C=S(Cds-Cds)CtSs // C-CSCdCtS + L6: Cs-C=S(Cds-Cdd)CtSs + L7: Cs-C=S(Cds-Cdd-Sd)CtSs // C-CSCkCtS + L7: Cs-C=S(Cds-Cdd-Cd)CtSs // C-CS(Cd-Ca)CtS + L5: Cs-(Cds-Cd)(Cds-Cd)CtSs + L6: Cs-(Cds-Cds)(Cds-Cds)CtSs // C-CdCdCtS + L6: Cs-(Cds-Cdd)(Cds-Cds)CtSs + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CtSs // Cs-CkCdCtS + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtSs // Cs-(Cd-Ca)CdCtS + L6: Cs-(Cds-Cdd)(Cds-Cdd)CtSs + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CtSs // Cs-CkCkCtS + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CtSs // Cs-Ck(Cd-Ca)CtS + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtSs // Cs-(Cd-Ca)(Cd-Ca)CtS + L4: Cs-CbCdsCdsSs + L5: Cs-C=SC=SCbSs // C-CSCSCbS + L5: Cs-C=S(Cds-Cd)CbSs + L6: Cs-C=S(Cds-Cds)CbSs // C-CSCdCbS + L6: Cs-C=S(Cds-Cdd)CbSs + L7: Cs-C=S(Cds-Cdd-Sd)CbSs // C-CSCkCbS + L7: Cs-C=S(Cds-Cdd-Cd)CbSs // C-CS(Cd-Ca)CbS + L5: Cs-(Cds-Cd)(Cds-Cd)CbSs + L6: Cs-(Cds-Cds)(Cds-Cds)CbSs // C-CdCdCbS + L6: Cs-(Cds-Cdd)(Cds-Cds)CbSs + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)CbSs // Cs-CkCdCbS + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbSs // Cs-(Cd-Ca)CdCbS + L6: Cs-(Cds-Cdd)(Cds-Cdd)CbSs + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)CbSs // Cs-CkCkCbS + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)CbSs // Cs-Ck(Cd-Ca)CbS + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbSs // Cs-(Cd-Ca)(Cd-Ca)CbS + L4: Cs-CtCtCdsSs + L5: Cs-C=SCtCtSs // C-SCSCtCt + L5: Cs-(Cds-Cd)CtCtSs + L6: Cs-(Cds-Cds)CtCtSs // C-SCdCtCt + L6: Cs-(Cds-Cdd)CtCtSs + L7: Cs-(Cds-Cdd-Sd)CtCtSs // C-SCkCtCt + L7: Cs-(Cds-Cdd-Cd)CtCtSs // C-S(Cd-Ca)CtCt + L4: Cs-CbCtCdsSs + L5: Cs-C=SCbCtSs // C-SCSCbCt + L5: Cs-(Cds-Cd)CbCtSs + L6: Cs-(Cds-Cds)CbCtSs // C-SCdCbCt + L6: Cs-(Cds-Cdd)CbCtSs + L7: Cs-(Cds-Cdd-Sd)CbCtSs // C-SCkCbCt + L7: Cs-(Cds-Cdd-Cd)CbCtSs // C-S(Cd-Ca)CbCt + L4: Cs-CbCbCdsSs + L5: Cs-C=SCbCbSs // C-SCSCbCb + L5: Cs-(Cds-Cd)CbCbSs + L6: Cs-(Cds-Cds)CbCbSs // C-SCdCbCb + L6: Cs-(Cds-Cdd)CbCbSs + L7: Cs-(Cds-Cdd-Sd)CbCbSs // C-SCkCbCb + L7: Cs-(Cds-Cdd-Cd)CbCbSs // C-S(Cd-Ca)CbCb + L4: Cs-CtCtCtSs + L4: Cs-CbCtCtSs + L4: Cs-CbCbCtSs + L4: Cs-CbCbCbSs + + L3: Cs-CCSsSs + L4: Cs-CsCsSsSs + L4: Cs-CdsCsSsSs + L5: Cs-C=SCsSsSs // C-SSCSC + L5: Cs-(Cds-Cd)CsSsSs + L6: Cs-(Cds-Cds)CsSsSs // C-SSCdC + L6: Cs-(Cds-Cdd)CsSsSs + L7: Cs-(Cds-Cdd-Sd)CsSsSs // C-SSCkC + L7: Cs-(Cds-Cdd-Cd)CsSsSs // C-SS(Cd-Ca)C + L4: Cs-CdsCdsSsSs + L5: Cs-C=SC=SSsSs // C-SSCSCS + L5: Cs-C=S(Cds-Cd)SsSs + L6: Cs-C=S(Cds-Cds)SsSs // C-SSCSCd + L6: Cs-C=S(Cds-Cdd)SsSs + L7: Cs-C=S(Cds-Cdd-Sd)SsSs // C-SSCSCk + L7: Cs-C=S(Cds-Cdd-Cd)SsSs // C-SSCS(Cd-Ca) + L5: Cs-(Cds-Cd)(Cds-Cd)SsSs + L6: Cs-(Cds-Cds)(Cds-Cds)SsSs // C-CdCdSS + L6: Cs-(Cds-Cdd)(Cds-Cds)SsSs + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)SsSs // Cs-SSCkCd + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)SsSs // Cs-SS(Cd-Ca)Cd + L6: Cs-(Cds-Cdd)(Cds-Cdd)SsSs + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsSs // Cs-SSCkCk + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsSs // Cs-SSCk(Cd-Ca) + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsSs // Cs-SS(Cd-Ca)(Cd-Ca) + L4: Cs-CtCsSsSs + L4: Cs-CtCdsSsSs + L5: Cs-C=SCtSsSs // C-SSCSCt + L5: Cs-(Cds-Cd)CtSsSs + L6: Cs-(Cds-Cds)CtSsSs // C-SSCdCt + L6: Cs-(Cds-Cdd)CtSsSs + L7: Cs-(Cds-Cdd-Sd)CtSsSs // C-SSCkCt + L7: Cs-(Cds-Cdd-Cd)CtSsSs // C-SS(Cd-Ca)Ct + L4: Cs-CtCtSsSs + L4: Cs-CbCsSsSs + L4: Cs-CbCdsSsSs + L5: Cs-C=SCbSsSs // C-SSCSCb + L5: Cs-(Cds-Cd)CbSsSs + L6: Cs-(Cds-Cds)CbSsSs // C-SSCdCb + L6: Cs-(Cds-Cdd)CbSsSs + L7: Cs-(Cds-Cdd-Sd)CbSsSs // C-SSCkCb + L7: Cs-(Cds-Cdd-Cd)CbSsSs // C-SS(Cd-Ca)Cb + L4: Cs-CbCtSsSs + L4: Cs-CbCbSsSs + + L3: Cs-CSsSsSs + L4: Cs-CsSsSsSs + L4: Cs-CdsSsSsSs + L5: Cs-C=SSsSsSs // C-SSSCS + L5: Cs-(Cds-Cd)SsSsSs + L6: Cs-(Cds-Cds)SsSsSs // C-SSSCd + L6: Cs-(Cds-Cdd)SsSsSs + L7: Cs-(Cds-Cdd-Sd)SsSsSs // C-SSSCk + L7: Cs-(Cds-Cdd-Cd)SsSsSs // C-SSS(Cd-Ca) + L4: Cs-CtSsSsSs + L4: Cs-CbSsSsSs + + L3: Cs-SsSsSsSs + + L3: Cs-CSsSsH + L4: Cs-CsSsSsH + L4: Cs-CdsSsSsH + L5: Cs-C=SSsSsH // C-SSCSH + L5: Cs-(Cds-Cd)SsSsH + L6: Cs-(Cds-Cds)SsSsH // C-SSCdH + L6: Cs-(Cds-Cdd)SsSsH + L7: Cs-(Cds-Cdd-Sd)SsSsH // C-SSCkH + L7: Cs-(Cds-Cdd-Cd)SsSsH // C-SS(Cd-Ca)H + L4: Cs-CtSsSsH + L4: Cs-CbSsSsH + + L3: Cs-CCSsH + L4: Cs-CsCsSsH + L4: Cs-CdsCsSsH + L5: Cs-C=SCsSsH // C-SCSCH + L5: Cs-(Cds-Cd)CsSsH + L6: Cs-(Cds-Cds)CsSsH // C-SCdCH + L6: Cs-(Cds-Cdd)CsSsH + L7: Cs-(Cds-Cdd-Sd)CsSsH // C-SCkCH + L7: Cs-(Cds-Cdd-Cd)CsSsH // C-S(Cd-Ca)CH + L4: Cs-CdsCdsSsH + L5: Cs-C=SC=SSsH // C-SCSCSH + L5: Cs-C=S(Cds-Cd)SsH + L6: Cs-C=S(Cds-Cds)SsH // C-SCSCdH + L6: Cs-C=S(Cds-Cdd)SsH + L7: Cs-C=S(Cds-Cdd-Sd)SsH // C-SCSCkH + L7: Cs-C=S(Cds-Cdd-Cd)SsH // C-SCS(Cd-Ca)H + L5: Cs-(Cds-Cd)(Cds-Cd)SsH + L6: Cs-(Cds-Cds)(Cds-Cds)SsH // C-CdCdSH + L6: Cs-(Cds-Cdd)(Cds-Cds)SsH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cds)SsH // Cs-SCkCdH + L7: Cs-(Cds-Cdd-Cd)(Cds-Cds)SsH // Cs-S(Cd-Ca)CdH + L6: Cs-(Cds-Cdd)(Cds-Cdd)SsH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Sd)SsH // Cs-SCkCkH + L7: Cs-(Cds-Cdd-Sd)(Cds-Cdd-Cd)SsH // Cs-SCk(Cd-Ca)H + L7: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsH // Cs-S(Cd-Ca)(Cd-Ca)H + L4: Cs-CtCsSsH + L4: Cs-CtCdsSsH + L5: Cs-C=SCtSsH // C-SCSCtH + L5: Cs-(Cds-Cd)CtSsH + L6: Cs-(Cds-Cds)CtSsH // C-SCdCtH + L6: Cs-(Cds-Cdd)CtSsH + L7: Cs-(Cds-Cdd-Sd)CtSsH // C-SCkCtH + L7: Cs-(Cds-Cdd-Cd)CtSsH // C-S(Cd-Ca)CtH + L4: Cs-CtCtSsH + L4: Cs-CbCsSsH + L4: Cs-CbCdsSsH + L5: Cs-C=SCbSsH // C-SCSCbH + L5: Cs-(Cds-Cd)CbSsH + L6: Cs-(Cds-Cds)CbSsH // C-SCdCbH + L6: Cs-(Cds-Cdd)CbSsH + L7: Cs-(Cds-Cdd-Sd)CbSsH // C-SCkCbH + L7: Cs-(Cds-Cdd-Cd)CbSsH // C-S(Cd-Ca)CbH + L4: Cs-CbCtSsH + L4: Cs-CbCbSsH + + L3: Cs-CSsHH + L4: Cs-CsSsHH + L4: Cs-CdsSsHH + L5: Cs-C=SSsHH // C-SCSHH + L5: Cs-(Cds-Cd)SsHH + L6: Cs-(Cds-Cds)SsHH // C-SCdHH + L6: Cs-(Cds-Cdd)SsHH + L7: Cs-(Cds-Cdd-Sd)SsHH // C-SCkHH + L7: Cs-(Cds-Cdd-Cd)SsHH // C-S(Cd-Ca)HH + L4: Cs-CtSsHH + L4: Cs-CbSsHH + +////////////////////////////////////////////////////////////////// +// Oxygen Tree +// Joanna Yu +// Oct. 18, 2002 +////////////////////////////////////////////////////////////////// + +////////////////////////////////////////////////////////////////// +//Thermo Tree & Nomenclature for groups with O as the central atom +// +//O Carbon atom, bonds are still not defined +//Os Oxygen atom with two single bonds +//Od Oxygen atom with one double bond +//C Carbon atom, bonds are still not defined +//Ct Carbon atom with one triple bond and one single bond +//Cdd Carbon atom with two double bonds +//Cds Carbon atom with one double bond and two single bonds +//Cs Carbon atom with four single bonds +//Cd Carbon atom with one double bond and the rest not defined +//Cb Carbon atom belonging to a benzene ring +//CO Non central carbon atom bonded with a double bond to a non central O +//H Hydrogen atom +////////////////////////////////////////////////////////////////// + +L1: O + L2: Od + L3: Od-Cd // This group is not defined here. C is central atom, go to carbon tree + L3: Od-Od + + L2: Os + L3: Os-HH + L3: Os-OsH + L3: Os-OsOs + L3: Os-CH + L4: Os-CtH + L4: Os-CdsH + L5: Os-(Cds-Od)H // O-COH + L5: Os-(Cds-Cd)H // O-CdH + L4: Os-CsH + L4: Os-CbH + L4: Os-CSH + L3: Os-OsC + L4: Os-OsCt + L4: Os-OsCds + L5: Os-Os(Cds-Od) // O-OCO + L5: Os-Os(Cds-Cd) // O-OCd + L4: Os-OsCs + L4: Os-OsCb + L3: Os-CC + L4: Os-CtCt + L4: Os-CtCds + L5: Os-Ct(Cds-Od) // O-CtCO + L5: Os-Ct(Cds-Cd) // O-CtCd + L4: Os-CtCs + L4: Os-CtCb + L4: Os-CdsCds + L5: Os-(Cds-Od)(Cds-Od) // O-COCO + L5: Os-(Cds-Od)(Cds-Cd) // O-COCd + L5: Os-(Cds-Cd)(Cds-Cd) // O-CdCd + L4: Os-CdsCs + L5: Os-Cs(Cds-Od) // O-CsCO + L5: Os-Cs(Cds-Cd) // O-CsCd + L4: Os-CdsCb + L5: Os-Cb(Cds-Od) // O-CbCO + L5: Os-Cb(Cds-Cd) // O-CbCd + L4: Os-CsCs + L4: Os-CsCb + L4: Os-CbCb + +L1: Si + +////////////////////////////////////////////////////////////////// +// Sulfur Tree +// Aaron Vandeputte +// July 31th, 2009 +////////////////////////////////////////////////////////////////// + +////////////////////////////////////////////////////////////////// +//Thermo Tree & Nomenclature for groups with S as the central atom // -//////////////////////////////////////////////////////////////////////////////// +//S Carbon atom, bonds are still not defined +//Ss Oxygen atom with two single bonds +//Sd Oxygen atom with one double bond +//C Carbon atom, bonds are still not defined +//Cs Carbon atom with four single bonds +//Cd Carbon atom with one double bond and the rest not defined +//Cds Carbon atom with one double bond and two single bonds +//Cdd Carbon atom with two double bonds +//Ct Carbon atom with one triple bond and one single bond +//Cb Carbon atom belonging to a benzene ring +//CS Non central carbon atom bonded with a double bond to a non central S +//H Hydrogen atom +////////////////////////////////////////////////////////////////// + +L1: S + L2: Sd + L3: Sd-Cd // This group is not defined here. C is central atom, go to carbon tree + L3: Sd-Sd + + L2: Ss + L3: Ss-HH + L3: Ss-CH + L4: Ss-CsH + L4: Ss-CdH + L5: Ss-C=SH + L4: Ss-CtH + L4: Ss-CbH + L4: Ss-COH + L3: Ss-SsH + L3: Ss-SsSs + L3: Ss-SsC + L4: Ss-SsCs + L4: Ss-SsCd + L5: Ss-C=SSs + L4: Ss-SsCt + L4: Ss-SsCb + L3: Ss-CC + L4: Ss-CsCs + L4: Ss-CsCd + L5: Ss-C=SCs + L4: Ss-CsCt + L4: Ss-CsCb + L4: Ss-CdCd + L5: Ss-C=SCd + L6: Ss-C=SC=S + L4: Ss-CdCt + L5: Ss-C=SCt + L4: Ss-CdCb + L5: Ss-C=SCb + L4: Ss-CtCt + L4: Ss-CtCb + L4: Ss-CbCb -L1: R - L2: C - L3: Cbf - L4: Cbf-CbCbCbf - L4: Cbf-CbCbfCbf - L4: Cbf-CbfCbfCbf - L3: Cb - L4: Cb-H - L4: Cb-Os - L4: Cb-C - L5: Cb-Cs - L5: Cb-Cds - L6: Cb-(Cds-Od) - L6: Cb-(Cds-Cd) - L7: Cb-(Cds-Cds) - L7: Cb-(Cds-Cdd) - L8: Cb-(Cds-Cdd-Od) - L8: Cb-(Cds-Cdd-Cd) - L5: Cb-Ct - L5: Cb-Cb - L3: Ct - L4: Ct-H - L4: Ct-Os - L4: Ct-C - L5: Ct-Cs - L5: Ct-Cds - L6: Ct-(Cds-Od) - L6: Ct-(Cds-Cd) - L7: Ct-(Cds-Cds) - L7: Ct-(Cds-Cdd) - L8: Ct-(Cds-Cdd-Od) - L8: Ct-(Cds-Cdd-Cd) - L5: Ct-Ct - L5: Ct-Cb - L3: Cdd - L4: Cdd-OdOd - L4: Cdd-CdOd - L5: Cdd-CdsOd - L5: Cdd-CddOd - L6: Cdd-(Cdd-Od)Od - L6: Cdd-(Cdd-Cd)Od - L4: Cdd-CdCd - L5: Cdd-CddCdd - L6: Cdd-(Cdd-Od)(Cdd-Od) - L6: Cdd-(Cdd-Od)(Cdd-Cd) - L6: Cdd-(Cdd-Cd)(Cdd-Cd) - L5: Cdd-CddCds - L6: Cdd-(Cdd-Od)Cds - L6: Cdd-(Cdd-Cd)Cds - L5: Cdd-CdsCds - L3: Cds - L4: Cds-OdHH - L4: Cds-OdOsH - L4: Cds-OdOsOs - L4: Cds-OdCH - L5: Cds-OdCsH - L5: Cds-OdCdsH - L6: Cds-Od(Cds-Od)H - L6: Cds-Od(Cds-Cd)H - L7: Cds-Od(Cds-Cds)H - L7: Cds-Od(Cds-Cdd)H - L8: Cds-Od(Cds-Cdd-Od)H - L8: Cds-Od(Cds-Cdd-Cd)H - L5: Cds-OdCtH - L5: Cds-OdCbH - L4: Cds-OdCOs - L5: Cds-OdCsOs - L5: Cds-OdCdsOs - L6: Cds-Od(Cds-Od)Os - L6: Cds-Od(Cds-Cd)Os - L7: Cds-Od(Cds-Cds)Os - L7: Cds-Od(Cds-Cdd)Os - L8: Cds-Od(Cds-Cdd-Od)Os - L8: Cds-Od(Cds-Cdd-Cd)Os - L5: Cds-OdCtOs - L5: Cds-OdCbOs - L4: Cds-OdCC - L5: Cds-OdCsCs - L5: Cds-OdCdsCs - L6: Cds-Od(Cds-Od)Cs - L6: Cds-Od(Cds-Cd)Cs - L7: Cds-Od(Cds-Cds)Cs - L7: Cds-Od(Cds-Cdd)Cs - L8: Cds-Od(Cds-Cdd-Od)Cs - L8: Cds-Od(Cds-Cdd-Cd)Cs - L5: Cds-OdCdsCds - L6: Cds-Od(Cds-Od)(Cds-Od) - L6: Cds-Od(Cds-Cd)(Cds-Od) - L7: Cds-Od(Cds-Cds)(Cds-Od) - L7: Cds-Od(Cds-Cdd)(Cds-Od) - L8: Cds-Od(Cds-Cdd-Od)(Cds-Od) - L8: Cds-Od(Cds-Cdd-Cd)(Cds-Od) - L6: Cds-Od(Cds-Cd)(Cds-Cd) - L7: Cds-Od(Cds-Cds)(Cds-Cds) - L7: Cds-Od(Cds-Cdd)(Cds-Cds) - L8: Cds-Od(Cds-Cdd-Od)(Cds-Cds) - L8: Cds-Od(Cds-Cdd-Cd)(Cds-Cds) - L7: Cds-Od(Cds-Cdd)(Cds-Cdd) - L8: Cds-Od(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Od) - L8: Cds-Od(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L5: Cds-OdCtCs - L5: Cds-OdCtCds - L6: Cds-OdCt(Cds-Od) - L6: Cds-OdCt(Cds-Cd) - L7: Cds-OdCt(Cds-Cds) - L7: Cds-OdCt(Cds-Cdd) - L8: Cds-OdCt(Cds-Cdd-Od) - L8: Cds-OdCt(Cds-Cdd-Cd) - L5: Cds-OdCtCt - L5: Cds-OdCbCs - L5: Cds-OdCbCds - L6: Cds-OdCb(Cds-Od) - L6: Cds-OdCb(Cds-Cd) - L7: Cds-OdCb(Cds-Cds) - L7: Cds-OdCb(Cds-Cdd) - L8: Cds-OdCb(Cds-Cdd-Od) - L8: Cds-OdCb(Cds-Cdd-Cd) - L5: Cds-OdCbCt - L5: Cds-OdCbCb - L4: Cds-CdHH - L5: Cds-CdsHH - L5: Cds-CddHH - L6: Cds-(Cdd-Od)HH - L6: Cds-(Cdd-Cd)HH - L4: Cds-CdOsH - L5: Cds-CdsOsH - L5: Cds-CddOsH - L6: Cds-(Cdd-Od)OsH - L6: Cds-(Cdd-Cd)OsH - L4: Cds-CdOsOs - L5: Cds-CdsOsOs - L5: Cds-CddOsOs - L6: Cds-(Cdd-Od)OsOs - L6: Cds-(Cdd-Cd)OsOs - L4: Cds-CdCH - L5: Cds-CdsCsH - L5: Cds-CdsCdsH - L6: Cds-Cds(Cds-Od)H - L6: Cds-Cds(Cds-Cd)H - L7: Cds-Cds(Cds-Cds)H - L7: Cds-Cds(Cds-Cdd)H - L8: Cds-Cds(Cds-Cdd-Od)H - L8: Cds-Cds(Cds-Cdd-Cd)H - L5: Cds-CdsCtH - L5: Cds-CdsCbH - L5: Cds-CddCsH - L6: Cds-(Cdd-Od)CsH - L6: Cds-(Cdd-Cd)CsH - L5: Cds-CddCdsH - L6: Cds-(Cdd-Od)(Cds-Od)H - L6: Cds-(Cdd-Od)(Cds-Cd)H - L7: Cds-(Cdd-Od)(Cds-Cds)H - L7: Cds-(Cdd-Od)(Cds-Cdd)H - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)H - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)H - L6: Cds-(Cdd-Cd)(Cds-Od)H - L6: Cds-(Cdd-Cd)(Cds-Cd)H - L7: Cds-(Cdd-Cd)(Cds-Cds)H - L7: Cds-(Cdd-Cd)(Cds-Cdd)H - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)H - L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)H - L5: Cds-CddCtH - L6: Cds-(Cdd-Od)CtH - L6: Cds-(Cdd-Cd)CtH - L5: Cds-CddCbH - L6: Cds-(Cdd-Od)CbH - L6: Cds-(Cdd-Cd)CbH - L4: Cds-CdCO - L5: Cds-CdsCsOs - L5: Cds-CdsCdsOs - L6: Cds-Cds(Cds-Od)Os - L6: Cds-Cds(Cds-Cd)Os - L7: Cds-Cds(Cds-Cds)Os - L7: Cds-Cds(Cds-Cdd)Os - L8: Cds-Cds(Cds-Cdd-Od)Os - L8: Cds-Cds(Cds-Cdd-Cd)Os - L5: Cds-CdsCtOs - L5: Cds-CdsCbOs - L5: Cds-CddCsOs - L6: Cds-(Cdd-Od)CsOs - L6: Cds-(Cdd-Cd)CsOs - L5: Cds-CddCdsOs - L6: Cds-(Cdd-Od)(Cds-Od)Os - L6: Cds-(Cdd-Od)(Cds-Cd)Os - L7: Cds-(Cdd-Od)(Cds-Cds)Os - L7: Cds-(Cdd-Od)(Cds-Cdd)Os - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)Os - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)Os - L6: Cds-(Cdd-Cd)(Cds-Cd)Os - L7: Cds-(Cdd-Cd)(Cds-Cds)Os - L7: Cds-(Cdd-Cd)(Cds-Cdd)Os - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Os - L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Os - L5: Cds-CddCtOs - L6: Cds-(Cdd-Od)CtOs - L6: Cds-(Cdd-Cd)CtOs - L5: Cds-CddCbOs - L6: Cds-(Cdd-Od)CbOs - L6: Cds-(Cdd-Cd)CbOs - L4: Cds-CdCC - L5: Cds-CdsCsCs - L5: Cds-CdsCdsCs - L6: Cds-Cds(Cds-Od)Cs - L6: Cds-Cds(Cds-Cd)Cs - L7: Cds-Cds(Cds-Cds)Cs - L7: Cds-Cds(Cds-Cdd)Cs - L8: Cds-Cds(Cds-Cdd-Od)Cs - L8: Cds-Cds(Cds-Cdd-Cd)Cs - L5: Cds-CdsCdsCds - L6: Cds-Cds(Cds-Od)(Cds-Od) - L6: Cds-Cds(Cds-Od)(Cds-Cd) - L7: Cds-Cds(Cds-Od)(Cds-Cds) - L7: Cds-Cds(Cds-Od)(Cds-Cdd) - L8: Cds-Cds(Cds-Od)(Cds-Cdd-Od) - L8: Cds-Cds(Cds-Od)(Cds-Cdd-Cd) - L6: Cds-Cds(Cds-Cd)(Cds-Cd) - L7: Cds-Cds(Cds-Cds)(Cds-Cds) - L7: Cds-Cds(Cds-Cds)(Cds-Cdd) - L8: Cds-Cds(Cds-Cds)(Cds-Cdd-Od) - L8: Cds-Cds(Cds-Cds)(Cds-Cdd-Cd) - L7: Cds-Cds(Cds-Cdd)(Cds-Cdd) - L8: Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cds-Cds(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L5: Cds-CdsCtCs - L5: Cds-CdsCtCds - L6: Cds-CdsCt(Cds-Od) - L6: Cds-CdsCt(Cds-Cd) - L7: Cds-Cds(Cds-Cds)Ct - L7: Cds-Cds(Cds-Cdd)Ct - L8: Cds-Cds(Cds-Cdd-Od)Ct - L8: Cds-Cds(Cds-Cdd-Cd)Ct - L5: Cds-CdsCtCt - L5: Cds-CdsCbCs - L5: Cds-CdsCbCds - L6: Cds-CdsCb(Cds-Od) - L6: Cds-Cds(Cds-Cd)Cb - L7: Cds-Cds(Cds-Cds)Cb - L7: Cds-Cds(Cds-Cdd)Cb - L8: Cds-Cds(Cds-Cdd-Od)Cb - L8: Cds-Cds(Cds-Cdd-Cd)Cb - L5: Cds-CdsCbCt - L5: Cds-CdsCbCb - L5: Cds-CddCsCs - L6: Cds-(Cdd-Od)CsCs - L6: Cds-(Cdd-Cd)CsCs - L5: Cds-CddCdsCs - L6: Cds-(Cdd-Od)(Cds-Od)Cs - L6: Cds-(Cdd-Od)(Cds-Cd)Cs - L7: Cds-(Cdd-Od)(Cds-Cds)Cs - L7: Cds-(Cdd-Od)(Cds-Cdd)Cs - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)Cs - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)Cs - L6: Cds-(Cdd-Cd)(Cds-Cd)Cs - L7: Cds-(Cdd-Cd)(Cds-Cds)Cs - L7: Cds-(Cdd-Cd)(Cds-Cdd)Cs - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Cs - L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs - L5: Cds-CddCdsCds - L6: Cds-(Cdd-Od)(Cds-Od)(Cds-Od) - L6: Cds-(Cdd-Od)(Cds-Cd)(Cds-Od) - L7: Cds-(Cdd-Od)(Cds-Cds)(Cds-Od) - L7: Cds-(Cdd-Od)(Cds-Cdd)(Cds-Od) - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Od) - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Od) - L6: Cds-(Cdd-Od)(Cds-Cd)(Cds-Cd) - L7: Cds-(Cdd-Od)(Cds-Cds)(Cds-Cds) - L7: Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cds) - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cds) - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cds) - L7: Cds-(Cdd-Od)(Cds-Cdd)(Cds-Cdd) - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L6: Cds-(Cdd-Cd)(Cds-Od)(Cds-Od) - L6: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cd) - L7: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cds) - L7: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd) - L8: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Od) - L8: Cds-(Cdd-Cd)(Cds-Od)(Cds-Cdd-Cd) - L6: Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd) - L7: Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds) - L7: Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cds) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds) - L7: Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L5: Cds-CddCtCs - L6: Cds-(Cdd-Od)CtCs - L6: Cds-(Cdd-Cd)CtCs - L5: Cds-CddCtCds - L6: Cds-(Cdd-Od)(Cds-Od)Ct - L6: Cds-(Cdd-Od)(Cds-Cd)Ct - L7: Cds-(Cdd-Od)(Cds-Cds)Ct - L7: Cds-(Cdd-Od)(Cds-Cdd)Ct - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)Ct - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)Ct - L6: Cds-(Cdd-Cd)(Cds-Cd)Ct - L7: Cds-(Cdd-Cd)(Cds-Cds)Ct - L7: Cds-(Cdd-Cd)(Cds-Cdd)Ct - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Ct - L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct - L5: Cds-CddCtCt - L6: Cds-(Cdd-Od)CtCt - L6: Cds-(Cdd-Cd)CtCt - L5: Cds-CddCbCs - L6: Cds-(Cdd-Od)CbCs - L6: Cds-(Cdd-Cd)CbCs - L5: Cds-CddCbCds - L6: Cds-(Cdd-Od)(Cds-Od)Cb - L6: Cds-(Cdd-Od)(Cds-Cd)Cb - L7: Cds-(Cdd-Od)(Cds-Cds)Cb - L7: Cds-(Cdd-Od)(Cds-Cdd)Cb - L8: Cds-(Cdd-Od)(Cds-Cdd-Od)Cb - L8: Cds-(Cdd-Od)(Cds-Cdd-Cd)Cb - L6: Cds-(Cdd-Cd)(Cds-Cd)Cb - L7: Cds-(Cdd-Cd)(Cds-Cds)Cb - L7: Cds-(Cdd-Cd)(Cds-Cdd)Cb - L8: Cds-(Cdd-Cd)(Cds-Cdd-Od)Cb - L8: Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb - L5: Cds-CddCbCt - L6: Cds-(Cdd-Od)CbCt - L6: Cds-(Cdd-Cd)CbCt - L5: Cds-CddCbCb - L6: Cds-(Cdd-Od)CbCb - L6: Cds-(Cdd-Cd)CbCb - L3: Cs - L4: Cs-HHHH - L4: Cs-CHHH - L5: Cs-CsHHH - L5: Cs-CdsHHH - L6: Cs-(Cds-Od)HHH - L6: Cs-(Cds-Cd)HHH - L7: Cs-(Cds-Cds)HHH - L7: Cs-(Cds-Cdd)HHH - L8: Cs-(Cds-Cdd-Od)HHH - L8: Cs-(Cds-Cdd-Cd)HHH - L5: Cs-CtHHH - L5: Cs-CbHHH - L4: Cs-OsHHH - L4: Cs-OsOsHH - L4: Cs-OsOsOsH - L4: Cs-CCHH - L5: Cs-CsCsHH - L5: Cs-CdsCsHH - L6: Cs-(Cds-Od)CsHH - L6: Cs-(Cds-Cd)CsHH - L7: Cs-(Cds-Cds)CsHH - L7: Cs-(Cds-Cdd)CsHH - L8: Cs-(Cds-Cdd-Od)CsHH - L8: Cs-(Cds-Cdd-Cd)CsHH - L5: Cs-CdsCdsHH - L6: Cs-(Cds-Od)(Cds-Od)HH - L6: Cs-(Cds-Od)(Cds-Cd)HH - L7: Cs-(Cds-Od)(Cds-Cds)HH - L7: Cs-(Cds-Od)(Cds-Cdd)HH - L8: Cs-(Cds-Od)(Cds-Cdd-Od)HH - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)HH - L6: Cs-(Cds-Cd)(Cds-Cd)HH - L7: Cs-(Cds-Cds)(Cds-Cds)HH - L7: Cs-(Cds-Cdd)(Cds-Cds)HH - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)HH - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)HH - L7: Cs-(Cds-Cdd)(Cds-Cdd)HH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)HH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)HH - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH - L5: Cs-CtCsHH - L5: Cs-CtCdsHH - L6: Cs-(Cds-Od)CtHH - L6: Cs-(Cds-Cd)CtHH - L7: Cs-(Cds-Cds)CtHH - L7: Cs-(Cds-Cdd)CtHH - L8: Cs-(Cds-Cdd-Od)CtHH - L8: Cs-(Cds-Cdd-Cd)CtHH - L5: Cs-CtCtHH - L5: Cs-CbCsHH - L5: Cs-CbCdsHH - L6: Cs-(Cds-Od)CbHH - L6: Cs-(Cds-Cd)CbHH - L7: Cs-(Cds-Cds)CbHH - L7: Cs-(Cds-Cdd)CbHH - L8: Cs-(Cds-Cdd-Od)CbHH - L8: Cs-(Cds-Cdd-Cd)CbHH - L5: Cs-CbCtHH - L5: Cs-CbCbHH - L4: Cs-CCCH - L5: Cs-CsCsCsH - L5: Cs-CdsCsCsH - L6: Cs-(Cds-Od)CsCsH - L6: Cs-(Cds-Cd)CsCsH - L7: Cs-(Cds-Cds)CsCsH - L7: Cs-(Cds-Cdd)CsCsH - L8: Cs-(Cds-Cdd-Od)CsCsH - L8: Cs-(Cds-Cdd-Cd)CsCsH - L5: Cs-CtCsCsH - L5: Cs-CbCsCsH - L5: Cs-CdsCdsCsH - L6: Cs-(Cds-Od)(Cds-Od)CsH - L6: Cs-(Cds-Od)(Cds-Cd)CsH - L7: Cs-(Cds-Od)(Cds-Cds)CsH - L7: Cs-(Cds-Od)(Cds-Cdd)CsH - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CsH - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CsH - L6: Cs-(Cds-Cd)(Cds-Cd)CsH - L7: Cs-(Cds-Cds)(Cds-Cds)CsH - L7: Cs-(Cds-Cdd)(Cds-Cds)CsH - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CsH - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH - L7: Cs-(Cds-Cdd)(Cds-Cdd)CsH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsH - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH - L5: Cs-CtCdsCsH - L6: Cs-(Cds-Od)CtCsH - L6: Cs-(Cds-Cd)CtCsH - L7: Cs-(Cds-Cds)CtCsH - L7: Cs-(Cds-Cdd)CtCsH - L8: Cs-(Cds-Cdd-Od)CtCsH - L8: Cs-(Cds-Cdd-Cd)CtCsH - L5: Cs-CbCdsCsH - L6: Cs-(Cds-Od)CbCsH - L6: Cs-(Cds-Cd)CbCsH - L7: Cs-(Cds-Cds)CbCsH - L7: Cs-(Cds-Cdd)CbCsH - L8: Cs-(Cds-Cdd-Od)CbCsH - L8: Cs-(Cds-Cdd-Cd)CbCsH - L5: Cs-CtCtCsH - L5: Cs-CbCtCsH - L5: Cs-CbCbCsH - L5: Cs-CdsCdsCdsH - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)H - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)H - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)H - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)H - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)H - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)H - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)H - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)H - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)H - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)H - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)H - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)H - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H - L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)H - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H - L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)H - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H - L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)H - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H - L5: Cs-CtCdsCdsH - L6: Cs-(Cds-Od)(Cds-Od)CtH - L6: Cs-(Cds-Od)(Cds-Cd)CtH - L7: Cs-(Cds-Od)(Cds-Cds)CtH - L7: Cs-(Cds-Od)(Cds-Cdd)CtH - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CtH - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CtH - L6: Cs-(Cds-Cd)(Cds-Cd)CtH - L7: Cs-(Cds-Cds)(Cds-Cds)CtH - L7: Cs-(Cds-Cdd)(Cds-Cds)CtH - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CtH - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH - L7: Cs-(Cds-Cdd)(Cds-Cdd)CtH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtH - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH - L5: Cs-CbCdsCdsH - L6: Cs-(Cds-Od)(Cds-Od)CbH - L6: Cs-(Cds-Od)(Cds-Cd)CbH - L7: Cs-(Cds-Od)(Cds-Cds)CbH - L7: Cs-(Cds-Od)(Cds-Cdd)CbH - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CbH - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CbH - L6: Cs-(Cds-Cd)(Cds-Cd)CbH - L7: Cs-(Cds-Cds)(Cds-Cds)CbH - L7: Cs-(Cds-Cdd)(Cds-Cds)CbH - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbH - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH - L7: Cs-(Cds-Cdd)(Cds-Cdd)CbH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbH - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH - L5: Cs-CtCtCdsH - L6: Cs-CtCt(Cds-Od)H - L6: Cs-CtCt(Cds-Cd)H - L7: Cs-CtCt(Cds-Cds)H - L7: Cs-CtCt(Cds-Cdd)H - L8: Cs-CtCt(Cds-Cdd-Od)H - L8: Cs-CtCt(Cds-Cdd-Cd)H - L5: Cs-CbCtCdsH - L6: Cs-CbCt(Cds-Od)H - L6: Cs-CbCt(Cds-Cd)H - L7: Cs-CbCt(Cds-Cds)H - L7: Cs-CbCt(Cds-Cdd)H - L8: Cs-CbCt(Cds-Cdd-Od)H - L8: Cs-CbCt(Cds-Cdd-Cd)H - L5: Cs-CbCbCdsH - L6: Cs-CbCb(Cds-Od)H - L6: Cs-CbCb(Cds-Cd)H - L7: Cs-CbCb(Cds-Cds)H - L7: Cs-CbCb(Cds-Cdd)H - L8: Cs-CbCb(Cds-Cdd-Od)H - L8: Cs-CbCb(Cds-Cdd-Cd)H - L5: Cs-CtCtCtH - L5: Cs-CbCtCtH - L5: Cs-CbCbCtH - L5: Cs-CbCbCbH - L4: Cs-CCCC - L5: Cs-CsCsCsCs - L5: Cs-CdsCsCsCs - L6: Cs-(Cds-Od)CsCsCs - L6: Cs-(Cds-Cd)CsCsCs - L7: Cs-(Cds-Cds)CsCsCs - L7: Cs-(Cds-Cdd)CsCsCs - L8: Cs-(Cds-Cdd-Od)CsCsCs - L8: Cs-(Cds-Cdd-Cd)CsCsCs - L5: Cs-CtCsCsCs - L5: Cs-CbCsCsCs - L5: Cs-CdsCdsCsCs - L6: Cs-(Cds-Od)(Cds-Od)CsCs - L6: Cs-(Cds-Od)(Cds-Cd)CsCs - L7: Cs-(Cds-Od)(Cds-Cds)CsCs - L7: Cs-(Cds-Od)(Cds-Cdd)CsCs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CsCs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CsCs - L6: Cs-(Cds-Cd)(Cds-Cd)CsCs - L7: Cs-(Cds-Cds)(Cds-Cds)CsCs - L7: Cs-(Cds-Cdd)(Cds-Cds)CsCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CsCs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs - L7: Cs-(Cds-Cdd)(Cds-Cdd)CsCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsCs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs - L5: Cs-CtCdsCsCs - L6: Cs-(Cds-Od)CtCsCs - L6: Cs-(Cds-Cd)CtCsCs - L7: Cs-(Cds-Cds)CtCsCs - L7: Cs-(Cds-Cdd)CtCsCs - L8: Cs-(Cds-Cdd-Od)CtCsCs - L8: Cs-(Cds-Cdd-Cd)CtCsCs - L5: Cs-CbCdsCsCs - L6: Cs-(Cds-Od)CbCsCs - L6: Cs-(Cds-Cd)CbCsCs - L7: Cs-(Cds-Cds)CbCsCs - L7: Cs-(Cds-Cdd)CbCsCs - L8: Cs-(Cds-Cdd-Od)CbCsCs - L8: Cs-(Cds-Cdd-Cd)CbCsCs - L5: Cs-CtCtCsCs - L5: Cs-CbCtCsCs - L5: Cs-CbCbCsCs - L5: Cs-CdsCdsCdsCs - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cs - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cs - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cs - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cs - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cs - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cs - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cs - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cs - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cs - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs - L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cs - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs - L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs - L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs - L5: Cs-CtCdsCdsCs - L6: Cs-(Cds-Od)(Cds-Od)CtCs - L6: Cs-(Cds-Od)(Cds-Cd)CtCs - L7: Cs-(Cds-Od)(Cds-Cds)CtCs - L7: Cs-(Cds-Od)(Cds-Cdd)CtCs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CtCs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CtCs - L6: Cs-(Cds-Cd)(Cds-Cd)CtCs - L7: Cs-(Cds-Cds)(Cds-Cds)CtCs - L7: Cs-(Cds-Cdd)(Cds-Cds)CtCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CtCs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs - L7: Cs-(Cds-Cdd)(Cds-Cdd)CtCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs - L5: Cs-CbCdsCdsCs - L6: Cs-(Cds-Od)(Cds-Od)CbCs - L6: Cs-(Cds-Od)(Cds-Cd)CbCs - L7: Cs-(Cds-Od)(Cds-Cds)CbCs - L7: Cs-(Cds-Od)(Cds-Cdd)CbCs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CbCs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CbCs - L6: Cs-(Cds-Cd)(Cds-Cd)CbCs - L7: Cs-(Cds-Cds)(Cds-Cds)CbCs - L7: Cs-(Cds-Cdd)(Cds-Cds)CbCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs - L7: Cs-(Cds-Cdd)(Cds-Cdd)CbCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs - L5: Cs-CtCtCdsCs - L6: Cs-(Cds-Od)CtCtCs - L6: Cs-(Cds-Cd)CtCtCs - L7: Cs-(Cds-Cds)CtCtCs - L7: Cs-(Cds-Cdd)CtCtCs - L8: Cs-(Cds-Cdd-Od)CtCtCs - L8: Cs-(Cds-Cdd-Cd)CtCtCs - L5: Cs-CbCtCdsCs - L6: Cs-(Cds-Od)CbCtCs - L6: Cs-(Cds-Cd)CbCtCs - L7: Cs-(Cds-Cds)CbCtCs - L7: Cs-(Cds-Cdd)CbCtCs - L8: Cs-(Cds-Cdd-Od)CbCtCs - L8: Cs-(Cds-Cdd-Cd)CbCtCs - L5: Cs-CbCbCdsCs - L6: Cs-(Cds-Od)CbCbCs - L6: Cs-(Cds-Cd)CbCbCs - L7: Cs-(Cds-Cds)CbCbCs - L7: Cs-(Cds-Cdd)CbCbCs - L8: Cs-(Cds-Cdd-Od)CbCbCs - L8: Cs-(Cds-Cdd-Cd)CbCbCs - L5: Cs-CtCtCtCs - L5: Cs-CbCtCtCs - L5: Cs-CbCbCtCs - L5: Cs-CbCbCbCs - L5: Cs-CdsCdsCdsCds - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Od) - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cd) - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cds) - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Od)(Cds-Cdd-Cd) - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)(Cds-Cd) - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)(Cds-Cds) - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cds) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cds) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds) - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)(Cds-Cd) - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cds) - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd) - L8: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) - L8: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Od)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd) - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds) - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd) - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd) - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od) - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd) - L5: Cs-CtCdsCdsCds - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Ct - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Ct - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Ct - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Ct - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Ct - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Ct - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Ct - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Ct - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Ct - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Ct - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Ct - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Ct - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct - L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Ct - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct - L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct - L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Ct - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct - L5: Cs-CbCdsCdsCds - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Cb - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Cb - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Cb - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Cb - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Cb - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Cb - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Cb - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Cb - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Cb - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Cb - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Cb - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Cb - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb - L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Cb - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb - L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb - L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Cb - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb - L5: Cs-CtCtCdsCds - L6: Cs-(Cds-Od)(Cds-Od)CtCt - L6: Cs-(Cds-Od)(Cds-Cd)CtCt - L7: Cs-(Cds-Od)(Cds-Cds)CtCt - L7: Cs-(Cds-Od)(Cds-Cdd)CtCt - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CtCt - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CtCt - L6: Cs-(Cds-Cd)(Cds-Cd)CtCt - L7: Cs-(Cds-Cds)(Cds-Cds)CtCt - L7: Cs-(Cds-Cdd)(Cds-Cds)CtCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CtCt - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt - L7: Cs-(Cds-Cdd)(Cds-Cdd)CtCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtCt - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt - L5: Cs-CbCtCdsCds - L6: Cs-(Cds-Od)(Cds-Od)CbCt - L6: Cs-(Cds-Od)(Cds-Cd)CbCt - L7: Cs-(Cds-Od)(Cds-Cds)CbCt - L7: Cs-(Cds-Od)(Cds-Cdd)CbCt - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CbCt - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CbCt - L6: Cs-(Cds-Cd)(Cds-Cd)CbCt - L7: Cs-(Cds-Cds)(Cds-Cds)CbCt - L7: Cs-(Cds-Cdd)(Cds-Cds)CbCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCt - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt - L7: Cs-(Cds-Cdd)(Cds-Cdd)CbCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCt - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCt - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt - L5: Cs-CbCbCdsCds - L6: Cs-(Cds-Od)(Cds-Od)CbCb - L6: Cs-(Cds-Od)(Cds-Cd)CbCb - L7: Cs-(Cds-Od)(Cds-Cds)CbCb - L7: Cs-(Cds-Od)(Cds-Cdd)CbCb - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CbCb - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CbCb - L6: Cs-(Cds-Cd)(Cds-Cd)CbCb - L7: Cs-(Cds-Cds)(Cds-Cds)CbCb - L7: Cs-(Cds-Cdd)(Cds-Cds)CbCb - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbCb - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb - L7: Cs-(Cds-Cdd)(Cds-Cdd)CbCb - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbCb - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbCb - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb - L5: Cs-CtCtCtCds - L6: Cs-(Cds-Od)CtCtCt - L6: Cs-(Cds-Cd)CtCtCt - L7: Cs-(Cds-Cds)CtCtCt - L7: Cs-(Cds-Cdd)CtCtCt - L8: Cs-(Cds-Cdd-Od)CtCtCt - L8: Cs-(Cds-Cdd-Cd)CtCtCt - L5: Cs-CbCtCtCds - L6: Cs-(Cds-Od)CbCtCt - L6: Cs-(Cds-Cd)CbCtCt - L7: Cs-(Cds-Cds)CbCtCt - L7: Cs-(Cds-Cdd)CbCtCt - L8: Cs-(Cds-Cdd-Od)CbCtCt - L8: Cs-(Cds-Cdd-Cd)CbCtCt - L5: Cs-CbCbCtCds - L6: Cs-(Cds-Od)CbCbCt - L6: Cs-(Cds-Cd)CbCbCt - L7: Cs-(Cds-Cds)CbCbCt - L7: Cs-(Cds-Cdd)CbCbCt - L8: Cs-(Cds-Cdd-Od)CbCbCt - L8: Cs-(Cds-Cdd-Cd)CbCbCt - L5: Cs-CbCbCbCds - L6: Cs-(Cds-Od)CbCbCb - L6: Cs-(Cds-Cd)CbCbCb - L7: Cs-(Cds-Cds)CbCbCb - L7: Cs-(Cds-Cdd)CbCbCb - L8: Cs-(Cds-Cdd-Od)CbCbCb - L8: Cs-(Cds-Cdd-Cd)CbCbCb - L5: Cs-CtCtCtCt - L5: Cs-CbCtCtCt - L5: Cs-CbCbCtCt - L5: Cs-CbCbCbCt - L5: Cs-CbCbCbCb - L4: Cs-CCCOs - L5: Cs-CsCsCsOs - L5: Cs-CdsCsCsOs - L6: Cs-(Cds-Od)CsCsOs - L6: Cs-(Cds-Cd)CsCsOs - L7: Cs-(Cds-Cds)CsCsOs - L7: Cs-(Cds-Cdd)CsCsOs - L8: Cs-(Cds-Cdd-Od)CsCsOs - L8: Cs-(Cds-Cdd-Cd)CsCsOs - L5: Cs-OsCtCsCs - L5: Cs-CbCsCsOs - L5: Cs-CdsCdsCsOs - L6: Cs-(Cds-Od)(Cds-Od)CsOs - L6: Cs-(Cds-Od)(Cds-Cd)CsOs - L7: Cs-(Cds-Od)(Cds-Cds)CsOs - L7: Cs-(Cds-Od)(Cds-Cdd)CsOs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CsOs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CsOs - L6: Cs-(Cds-Cd)(Cds-Cd)CsOs - L7: Cs-(Cds-Cds)(Cds-Cds)CsOs - L7: Cs-(Cds-Cdd)(Cds-Cds)CsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CsOs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs - L7: Cs-(Cds-Cdd)(Cds-Cdd)CsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CsOs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs - L5: Cs-CtCdsCsOs - L6: Cs-(Cds-Od)CtCsOs - L6: Cs-(Cds-Cd)CtCsOs - L7: Cs-(Cds-Cds)CtCsOs - L7: Cs-(Cds-Cdd)CtCsOs - L8: Cs-(Cds-Cdd-Od)CtCsOs - L8: Cs-(Cds-Cdd-Cd)CtCsOs - L5: Cs-CbCdsCsOs - L6: Cs-(Cds-Od)CbCsOs - L6: Cs-(Cds-Cd)CbCsOs - L7: Cs-(Cds-Cds)CbCsOs - L7: Cs-(Cds-Cdd)CbCsOs - L8: Cs-(Cds-Cdd-Od)CbCsOs - L8: Cs-(Cds-Cdd-Cd)CbCsOs - L5: Cs-CtCtCsOs - L5: Cs-CbCtCsOs - L5: Cs-CbCbCsOs - L5: Cs-CdsCdsCdsOs - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Od)Os - L6: Cs-(Cds-Od)(Cds-Od)(Cds-Cd)Os - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cds)Os - L7: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd)Os - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Od)Os - L8: Cs-(Cds-Od)(Cds-Od)(Cds-Cdd-Cd)Os - L6: Cs-(Cds-Od)(Cds-Cd)(Cds-Cd)Os - L7: Cs-(Cds-Od)(Cds-Cds)(Cds-Cds)Os - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cds)Os - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cds)Os - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cds)Os - L7: Cs-(Cds-Od)(Cds-Cdd)(Cds-Cdd)Os - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os - L8: Cs-(Cds-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os - L6: Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Os - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Os - L7: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Os - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Od)Os - L8: Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Os - L7: Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Os - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Od)Os - L8: Cs-(Cds-Cds)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os - L8: Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os - L7: Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Os - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Od)Os - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)(Cds-Cdd-Cd)Os - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Os - L5: Cs-CtCdsCdsOs - L6: Cs-(Cds-Od)(Cds-Od)CtOs - L6: Cs-(Cds-Od)(Cds-Cd)CtOs - L7: Cs-(Cds-Od)(Cds-Cds)CtOs - L7: Cs-(Cds-Od)(Cds-Cdd)CtOs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CtOs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CtOs - L6: Cs-(Cds-Cd)(Cds-Cd)CtOs - L7: Cs-(Cds-Cds)(Cds-Cds)CtOs - L7: Cs-(Cds-Cdd)(Cds-Cds)CtOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CtOs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs - L7: Cs-(Cds-Cdd)(Cds-Cdd)CtOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CtOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CtOs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs - L5: Cs-CbCdsCdsOs - L6: Cs-(Cds-Od)(Cds-Od)CbOs - L6: Cs-(Cds-Od)(Cds-Cd)CbOs - L7: Cs-(Cds-Od)(Cds-Cds)CbOs - L7: Cs-(Cds-Od)(Cds-Cdd)CbOs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)CbOs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)CbOs - L6: Cs-(Cds-Cd)(Cds-Cd)CbOs - L7: Cs-(Cds-Cds)(Cds-Cds)CbOs - L7: Cs-(Cds-Cdd)(Cds-Cds)CbOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)CbOs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs - L7: Cs-(Cds-Cdd)(Cds-Cdd)CbOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)CbOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)CbOs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs - L5: Cs-CtCtCdsOs - L6: Cs-(Cds-Od)CtCtOs - L6: Cs-(Cds-Cd)CtCtOs - L7: Cs-(Cds-Cds)CtCtOs - L7: Cs-(Cds-Cdd)CtCtOs - L8: Cs-(Cds-Cdd-Od)CtCtOs - L8: Cs-(Cds-Cdd-Cd)CtCtOs - L5: Cs-CbCtCdsOs - L6: Cs-(Cds-Od)CbCtOs - L6: Cs-(Cds-Cd)CbCtOs - L7: Cs-(Cds-Cds)CbCtOs - L7: Cs-(Cds-Cdd)CbCtOs - L8: Cs-(Cds-Cdd-Od)CbCtOs - L8: Cs-(Cds-Cdd-Cd)CbCtOs - L5: Cs-CbCbCdsOs - L6: Cs-(Cds-Od)CbCbOs - L6: Cs-(Cds-Cd)CbCbOs - L7: Cs-(Cds-Cds)CbCbOs - L7: Cs-(Cds-Cdd)CbCbOs - L8: Cs-(Cds-Cdd-Od)CbCbOs - L8: Cs-(Cds-Cdd-Cd)CbCbOs - L5: Cs-CtCtCtOs - L5: Cs-CbCtCtOs - L5: Cs-CbCbCtOs - L5: Cs-CbCbCbOs - L4: Cs-CCOsOs - L5: Cs-CsCsOsOs - L5: Cs-CdsCsOsOs - L6: Cs-(Cds-Od)CsOsOs - L6: Cs-(Cds-Cd)CsOsOs - L7: Cs-(Cds-Cds)CsOsOs - L7: Cs-(Cds-Cdd)CsOsOs - L8: Cs-(Cds-Cdd-Od)CsOsOs - L8: Cs-(Cds-Cdd-Cd)CsOsOs - L5: Cs-CdsCdsOsOs - L6: Cs-(Cds-Od)(Cds-Od)OsOs - L6: Cs-(Cds-Od)(Cds-Cd)OsOs - L7: Cs-(Cds-Od)(Cds-Cds)OsOs - L7: Cs-(Cds-Od)(Cds-Cdd)OsOs - L8: Cs-(Cds-Od)(Cds-Cdd-Od)OsOs - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)OsOs - L6: Cs-(Cds-Cd)(Cds-Cd)OsOs - L7: Cs-(Cds-Cds)(Cds-Cds)OsOs - L7: Cs-(Cds-Cdd)(Cds-Cds)OsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)OsOs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs - L7: Cs-(Cds-Cdd)(Cds-Cdd)OsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsOs - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsOs - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs - L5: Cs-CtCsOsOs - L5: Cs-CtCdsOsOs - L6: Cs-(Cds-Od)CtOsOs - L6: Cs-(Cds-Cd)CtOsOs - L7: Cs-(Cds-Cds)CtOsOs - L7: Cs-(Cds-Cdd)CtOsOs - L8: Cs-(Cds-Cdd-Od)CtOsOs - L8: Cs-(Cds-Cdd-Cd)CtOsOs - L5: Cs-CtCtOsOs - L5: Cs-CbCsOsOs - L5: Cs-CbCdsOsOs - L6: Cs-(Cds-Od)CbOsOs - L6: Cs-(Cds-Cd)CbOsOs - L7: Cs-(Cds-Cds)CbOsOs - L7: Cs-(Cds-Cdd)CbOsOs - L8: Cs-(Cds-Cdd-Od)CbOsOs - L8: Cs-(Cds-Cdd-Cd)CbOsOs - L5: Cs-CbCtOsOs - L5: Cs-CbCbOsOs - L4: Cs-COsOsOs - L5: Cs-CsOsOsOs - L5: Cs-CdsOsOsOs - L6: Cs-(Cds-Od)OsOsOs - L6: Cs-(Cds-Cd)OsOsOs - L7: Cs-(Cds-Cds)OsOsOs - L7: Cs-(Cds-Cdd)OsOsOs - L8: Cs-(Cds-Cdd-Od)OsOsOs - L8: Cs-(Cds-Cdd-Cd)OsOsOs - L5: Cs-CtOsOsOs - L5: Cs-CbOsOsOs - L4: Cs-OsOsOsOs - L4: Cs-COsOsH - L5: Cs-CsOsOsH - L5: Cs-CdsOsOsH - L6: Cs-(Cds-Od)OsOsH - L6: Cs-(Cds-Cd)OsOsH - L7: Cs-(Cds-Cds)OsOsH - L7: Cs-(Cds-Cdd)OsOsH - L8: Cs-(Cds-Cdd-Od)OsOsH - L8: Cs-(Cds-Cdd-Cd)OsOsH - L5: Cs-CtOsOsH - L5: Cs-CbOsOsH - L4: Cs-CCOsH - L5: Cs-CsCsOsH - L5: Cs-CdsCsOsH - L6: Cs-(Cds-Od)CsOsH - L6: Cs-(Cds-Cd)CsOsH - L7: Cs-(Cds-Cds)CsOsH - L7: Cs-(Cds-Cdd)CsOsH - L8: Cs-(Cds-Cdd-Od)CsOsH - L8: Cs-(Cds-Cdd-Cd)CsOsH - L5: Cs-CdsCdsOsH - L6: Cs-(Cds-Od)(Cds-Od)OsH - L6: Cs-(Cds-Od)(Cds-Cd)OsH - L7: Cs-(Cds-Od)(Cds-Cds)OsH - L7: Cs-(Cds-Od)(Cds-Cdd)OsH - L8: Cs-(Cds-Od)(Cds-Cdd-Od)OsH - L8: Cs-(Cds-Od)(Cds-Cdd-Cd)OsH - L6: Cs-(Cds-Cd)(Cds-Cd)OsH - L7: Cs-(Cds-Cds)(Cds-Cds)OsH - L7: Cs-(Cds-Cdd)(Cds-Cds)OsH - L8: Cs-(Cds-Cdd-Od)(Cds-Cds)OsH - L8: Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH - L7: Cs-(Cds-Cdd)(Cds-Cdd)OsH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Od)OsH - L8: Cs-(Cds-Cdd-Od)(Cds-Cdd-Cd)OsH - L8: Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH - L5: Cs-CtCsOsH - L5: Cs-CtCdsOsH - L6: Cs-(Cds-Od)CtOsH - L6: Cs-(Cds-Cd)CtOsH - L7: Cs-(Cds-Cds)CtOsH - L7: Cs-(Cds-Cdd)CtOsH - L8: Cs-(Cds-Cdd-Od)CtOsH - L8: Cs-(Cds-Cdd-Cd)CtOsH - L5: Cs-CtCtOsH - L5: Cs-CbCsOsH - L5: Cs-CbCdsOsH - L6: Cs-(Cds-Od)CbOsH - L6: Cs-(Cds-Cd)CbOsH - L7: Cs-(Cds-Cds)CbOsH - L7: Cs-(Cds-Cdd)CbOsH - L8: Cs-(Cds-Cdd-Od)CbOsH - L8: Cs-(Cds-Cdd-Cd)CbOsH - L5: Cs-CbCtOsH - L5: Cs-CbCbOsH - L4: Cs-COsHH - L5: Cs-CsOsHH - L5: Cs-CdsOsHH - L6: Cs-(Cds-Od)OsHH - L6: Cs-(Cds-Cd)OsHH - L7: Cs-(Cds-Cds)OsHH - L7: Cs-(Cds-Cdd)OsHH - L8: Cs-(Cds-Cdd-Od)OsHH - L8: Cs-(Cds-Cdd-Cd)OsHH - L5: Cs-CtOsHH - L5: Cs-CbOsHH - L2: O - L3: Od - L4: Od-Cd - L4: Od-Od - L3: Os - L4: Os-HH - L4: Os-OsH - L4: Os-OsOs - L4: Os-CH - L5: Os-CtH - L5: Os-CdsH - L6: Os-(Cds-Od)H - L6: Os-(Cds-Cd)H - L5: Os-CsH - L5: Os-CbH - L4: Os-OsC - L5: Os-OsCt - L5: Os-OsCds - L6: Os-Os(Cds-Od) - L6: Os-Os(Cds-Cd) - L5: Os-OsCs - L5: Os-OsCb - L4: Os-CC - L5: Os-CtCt - L5: Os-CtCds - L6: Os-Ct(Cds-Od) - L6: Os-Ct(Cds-Cd) - L5: Os-CtCs - L5: Os-CtCb - L5: Os-CdsCds - L6: Os-(Cds-Od)(Cds-Od) - L6: Os-(Cds-Od)(Cds-Cd) - L6: Os-(Cds-Cd)(Cds-Cd) - L5: Os-CdsCs - L6: Os-Cs(Cds-Od) - L6: Os-Cs(Cds-Cd) - L5: Os-CdsCb - L6: Os-Cb(Cds-Od) - L6: Os-Cb(Cds-Cd) - L5: Os-CsCs - L5: Os-CsCb - L5: Os-CbCb - L2: Si - L2: S diff --git a/output/RMG_database/thermo_groups/Other_Dictionary.txt b/output/RMG_database/thermo_groups/Other_Dictionary.txt index 22fa01beaa..1f115a40a9 100755 --- a/output/RMG_database/thermo_groups/Other_Dictionary.txt +++ b/output/RMG_database/thermo_groups/Other_Dictionary.txt @@ -1,166 +1,173 @@ -//////////////////////////////////////////////////////////////////////////////// +////////////////////////////////////////////////////////////////////////////////////// +// Other Corrections +// Joanna Yu +// Oct. 29 // -// Other Corrections dictionary +// Jing Song: get rid of the dots following the index // -//////////////////////////////////////////////////////////////////////////////// +////////////////////////////////////////////////////////////////////////////////////// -ketene -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,D} -3 R 0 {1,S} -4 R 0 {1,S} -5 O 0 {2,D} - -ketene_2C-C -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,D} -3 {Cs,Cd} 0 {1,S} {6,S} -4 {Cs,Cd} 0 {1,S} {7,S} -5 O 0 {2,D} -6 C 0 {3,S} -7 C 0 {4,S} - -ketene_1C-C_1C-H -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,D} -3 {Cs,Cd} 0 {1,S} {6,S} -4 C 0 {1,S} {7,S} {8,S} {9,S} -5 O 0 {2,D} -6 C 0 {3,S} -7 H 0 {4,S} -8 H 0 {4,S} -9 H 0 {4,S} - -biketene -1 C 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 {1,S} {6,D} -3 * C 0 {1,S} {7,D} {10,S} -4 R!H 0 {1,S} -5 R!H 0 {1,S} -6 C 0 {2,D} {8,D} -7 C 0 {3,D} {9,D} -8 O 0 {6,D} -9 O 0 {7,D} -10 R 0 {3,S} +// Notation: +// Dcis is a double bons with cis conformations +// R!H means any atom, except H -ketene_2C-H -1 * C 0 {2,D} {3,S} {4,S} -2 C 0 {1,D} {5,D} -3 C 0 {1,S} {6,S} {7,S} {8,S} -4 C 0 {1,S} {9,S} {10,S} {11,S} -5 O 0 {2,D} -6 H 0 {3,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {4,S} -10 H 0 {4,S} -11 H 0 {4,S} +R +1 * R 0 cis -1 * C 0 {2,Dcis} {3,S} {4,S} -2 * C 0 {1,Dcis} {5,S} {6,S} -3 R!H 0 {1,S} -4 H 0 {1,S} -5 R!H 0 {2,S} -6 H 0 {2,S} +1 * C 0 {2,Dcis} {3,S} {4,S} +2 * C 0 {1,Dcis} {5,S} {6,S} +3 R!H 0 {1,S} +4 H 0 {1,S} +5 R!H 0 {2,S} +6 H 0 {2,S} 2-ene_cis -1 * C 0 {2,Dcis} {3,S} {4,S} -2 * C 0 {1,Dcis} {5,S} {6,S} -3 C 0 {1,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 R!H 0 {2,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 * C 0 {2,Dcis} {3,S} {4,S} +2 * C 0 {1,Dcis} {5,S} {6,S} +3 C 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {1,S} +5 R!H 0 {2,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} 2-butene_cis -1 * C 0 {2,Dcis} {3,S} {4,S} -2 * C 0 {1,Dcis} {5,S} {6,S} -3 C 0 {1,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} +1 * C 0 {2,Dcis} {3,S} {4,S} +2 * C 0 {1,Dcis} {5,S} {6,S} +3 C 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {1,S} +5 C 0 {2,S} {10,S} {11,S} {12,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} 10 H 0 {5,S} 11 H 0 {5,S} 12 H 0 {5,S} t-butyl_cis_2-ene -1 * C 0 {2,Dcis} {3,S} {4,S} -2 * C 0 {1,Dcis} {5,S} {6,S} -3 C 0 {1,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 H 0 {2,S} -7 H 0 {3,S} -8 H 0 {3,S} -9 H 0 {3,S} -10 R!H 0 {5,S} -11 R!H 0 {5,S} -12 R!H 0 {5,S} +1 * C 0 {2,Dcis} {3,S} {4,S} +2 * C 0 {1,Dcis} {5,S} {6,S} +3 C 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {1,S} +5 C 0 {2,S} {10,S} {11,S} {12,S} +6 H 0 {2,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {3,S} +10 R!H 0 {5,S} +11 R!H 0 {5,S} +12 R!H 0 {5,S} higher-ene_cis -1 * C 0 {2,Dcis} {3,S} {4,S} -2 * C 0 {1,Dcis} {5,S} {6,S} -3 C 0 {1,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 H 0 {2,S} -7 R!H 0 {3,S} -8 R 0 {3,S} -9 R 0 {3,S} -10 R!H 0 {5,S} -11 R 0 {5,S} -12 R 0 {5,S} - -t-butyl_cis -1 * C 0 {2,Dcis} {3,S} {4,S} -2 * C 0 {1,Dcis} {5,S} {6,S} -3 C 0 {1,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 H 0 {2,S} -7 R!H 0 {3,S} -8 R!H 0 {3,S} -9 R!H 0 {3,S} +1 * C 0 {2,Dcis} {3,S} {4,S} +2 * C 0 {1,Dcis} {5,S} {6,S} +3 C 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {1,S} +5 C 0 {2,S} {10,S} {11,S} {12,S} +6 H 0 {2,S} +7 R!H 0 {3,S} +8 R 0 {3,S} +9 R 0 {3,S} 10 R!H 0 {5,S} 11 R 0 {5,S} 12 R 0 {5,S} t-butyl_cis_t-butyl -1 * C 0 {2,Dcis} {3,S} {4,S} -2 * C 0 {1,Dcis} {5,S} {6,S} -3 C 0 {1,S} {7,S} {8,S} {9,S} -4 H 0 {1,S} -5 C 0 {2,S} {10,S} {11,S} {12,S} -6 H 0 {2,S} -7 R!H 0 {3,S} -8 R!H 0 {3,S} -9 R!H 0 {3,S} +1 * C 0 {2,Dcis} {3,S} {4,S} +2 * C 0 {1,Dcis} {5,S} {6,S} +3 C 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {1,S} +5 C 0 {2,S} {10,S} {11,S} {12,S} +6 H 0 {2,S} +7 R!H 0 {3,S} +8 R!H 0 {3,S} +9 R!H 0 {3,S} 10 R!H 0 {5,S} 11 R!H 0 {5,S} -12 R!H 0 {5,S} +12 R!H 0 {5,S} + +t-butyl_cis +1 * C 0 {2,Dcis} {3,S} {4,S} +2 * C 0 {1,Dcis} {5,S} {6,S} +3 C 0 {1,S} {7,S} {8,S} {9,S} +4 H 0 {1,S} +5 C 0 {2,S} {10,S} {11,S} {12,S} +6 H 0 {2,S} +7 R!H 0 {3,S} +8 R!H 0 {3,S} +9 R!H 0 {3,S} +10 R!H 0 {5,S} +11 R 0 {5,S} +12 R 0 {5,S} double_cis -1 * C 0 {2,Dcis} {3,S} {4,S} -2 * C 0 {1,Dcis} {5,S} {6,S} -3 R!H 0 {1,S} -4 R!H 0 {1,S} -5 R!H 0 {2,S} -6 R!H 0 {2,S} +1 * C 0 {2,Dcis} {3,S} {4,S} +2 * C 0 {1,Dcis} {5,S} {6,S} +3 R!H 0 {1,S} +4 R!H 0 {1,S} +5 R!H 0 {2,S} +6 R!H 0 {2,S} ortho -1 * C 0 {2,B} {3,B} {4,S} -2 * C 0 {1,B} {5,B} {6,S} -3 C 0 {1,B} -4 R!H 0 {1,S} -5 C 0 {2,B} -6 R!H 0 {2,S} +1 * C 0 {2,B} {3,B} {4,S} +2 * C 0 {1,B} {5,B} {6,S} +3 C 0 {1,B} +4 R!H 0 {1,S} +5 C 0 {2,B} +6 R!H 0 {2,S} -R -1 * R 0 +ketene +1 * C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} {5,D} +3 R 0 {1,S} +4 R 0 {1,S} +5 O 0 {2,D} + +ketene_1C-C_1C-H +1 * C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} {5,D} +3 {Cs,Cd} 0 {1,S} {6,S} +4 C 0 {1,S} {7,S} {8,S} {9,S} +5 O 0 {2,D} +6 C 0 {3,S} +7 H 0 {4,S} +8 H 0 {4,S} +9 H 0 {4,S} + +ketene_2C-H +1 * C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} {5,D} +3 C 0 {1,S} {6,S} {7,S} {8,S} +4 C 0 {1,S} {9,S} {10,S} {11,S} +5 O 0 {2,D} +6 H 0 {3,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {4,S} +10 H 0 {4,S} +11 H 0 {4,S} + +ketene_2C-C +1 * C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} {5,D} +3 {Cs,Cd} 0 {1,S} {6,S} +4 {Cs,Cd} 0 {1,S} {7,S} +5 O 0 {2,D} +6 C 0 {3,S} +7 C 0 {4,S} + +biketene +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,D} +3 * C 0 {1,S} {7,D} {10,S} +4 R!H 0 {1,S} +5 R!H 0 {1,S} +6 C 0 {2,D} {8,D} +7 C 0 {3,D} {9,D} +8 O 0 {6,D} +9 O 0 {7,D} +10 R 0 {3,S} diff --git a/output/RMG_database/thermo_groups/Other_Library.txt b/output/RMG_database/thermo_groups/Other_Library.txt index e779b44717..8a1c214a69 100755 --- a/output/RMG_database/thermo_groups/Other_Library.txt +++ b/output/RMG_database/thermo_groups/Other_Library.txt @@ -1,21 +1,32 @@ -//////////////////////////////////////////////////////////////////////////////// +////////////////////////////////////////////////////////////////////////////////////// +// Other Corrections +// Joanna Yu +// Oct. 29 // -// Other Corrections library +// Jing Song: get rid of the dots following the index // -//////////////////////////////////////////////////////////////////////////////// +////////////////////////////////////////////////////////////////////////////////////// -0 R 0 0 0 0 0 0 0 0 0 0 0 0 dummy root -1 cis 1 0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0 0 0 0 Cis double bond interaction BENSON -2 2-ene_cis 1 0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0 0 0 0 -3 2-butene_cis 1 1.2 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0 0 0 0 The entropy correction for 2-cis-butene is not zero BENSON -4 t-butyl_cis_2-ene 4 0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0 0 0 0 Cis double bond interaction involving tertiary butyl group BENSON -5 higher-ene_cis 1 -0.6 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0 0 0 0 The entropy correction for 2-cis-butene is not zero BENSON -6 t-butyl_cis_t-butyl 10 0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0 0 0 0 Cis double bond interaction invloving two tertiary butyl groups BENSON -7 t-butyl_cis 4 0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0 0 0 0 Cis double bond interaction involving tertiary butyl group BENSON -8 double_cis 3 0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0 0 0 0 2 Cis interactions around a double bond BENSON -9 ortho 0.57 -1.61 1.12 1.35 1.3 1.17 0.88 0.66 -0.05 0 0 0 Ortho correction from BENSON -10 ketene 0 0 0 0 0 0 0 0 0 0 0 0 All the corrections from this family are from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949 -11 ketene_1C-C_1C-H -0.5 0 0 0 0 0 0 0 0 0 0 0 This is correction NN1 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949 -12 ketene_2C-H 0 0 0 0 0 0 0 0 0 0 0 0 This is correction NN0 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949 -13 ketene_2C-C -1.6 0 0 0 0 0 0 0 0 0 0 0 This is correction NN2 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949 -14 biketene -0.9 0 0 0 0 0 0 0 0 0 0 0 This is correction NN3 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949 +// Notation: +// Dcis is a double bons with cis conformations +// R!H means any atom, except H + +// ALL *MUST* HAVE A NOTE AT THE END, AND 9 NUMBERS IF ANY ARE PROVIDED. +// H kcal/mol, others in cal/molK. +// Group H S Cp300 Cp400 Cp500 Cp600 Cp800 Cp1000 Cp1500 Note + +0 R 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 "dummy root" +1 cis 1.00 0.0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0.0 0 0 0 "Cis double bond interaction BENSON" +2 2-ene_cis 1.00 0.0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0.0 0 0 0 +3 2-butene_cis 1.00 1.2 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0.0 0 0 0 "The entropy correction for 2-cis-butene is not zero BENSON" +4 t-butyl_cis_2-ene 4.00 0.0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0.0 0 0 0 "Cis double bond interaction involving tertiary butyl group BENSON" +5 higher-ene_cis 1.00 -0.6 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0.0 0 0 0 "The entropy correction for 2-cis-butene is not zero BENSON" +6 t-butyl_cis_t-butyl 10.00 0.0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0.0 0 0 0 "Cis double bond interaction invloving two tertiary butyl groups BENSON" +7 t-butyl_cis 4.00 0.0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0.0 0 0 0 "Cis double bond interaction involving tertiary butyl group BENSON" +8 double_cis 3.00 0.0 -1.34 -1.09 -0.81 -0.61 -0.39 -0.26 0.0 0 0 0 "2 Cis interactions around a double bond BENSON" +9 ortho 0.57 -1.61 1.12 1.35 1.30 1.17 0.88 0.66 -0.05 0 0 0 "Ortho correction from BENSON" +10 ketene 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 "All the corrections from this family are from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949" +11 ketene_1C-C_1C-H -0.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 "This is correction NN1 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949" +12 ketene_2C-H 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 "This is correction NN0 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949" +13 ketene_2C-C -1.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 "This is correction NN2 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949" +14 biketene -0.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 "This is correction NN3 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949" diff --git a/output/RMG_database/thermo_groups/Other_Tree.txt b/output/RMG_database/thermo_groups/Other_Tree.txt index e2506b6a9b..7410e3e8ba 100644 --- a/output/RMG_database/thermo_groups/Other_Tree.txt +++ b/output/RMG_database/thermo_groups/Other_Tree.txt @@ -1,21 +1,27 @@ -//////////////////////////////////////////////////////////////////////////////// +///////////////////////////////////////////////////////////////////// +// Other Corrections Tree +// +// Joanna Yu +// Dec 12 // -// Other Corrections tree -// -//////////////////////////////////////////////////////////////////////////////// +///////////////////////////////////////////////////////////////////// + +L0: R + +L1: cis + L2: 2-ene_cis + L3: 2-butene_cis + L3: t-butyl_cis_2-ene + L2: higher-ene_cis + L3: t-butyl_cis + L4: t-butyl_cis_t-butyl + +L1: double_cis + +L1: ortho -L1: R - L2: ketene - L3: ketene_2C-C - L3: ketene_1C-C_1C-H - L3: biketene - L3: ketene_2C-H - L2: cis - L3: 2-ene_cis - L4: 2-butene_cis - L4: t-butyl_cis_2-ene - L3: higher-ene_cis - L4: t-butyl_cis - L5: t-butyl_cis_t-butyl - L2: double_cis - L2: ortho +L1: ketene + L2: ketene_1C-C_1C-H + L2: ketene_2C-H + L2: ketene_2C-C + L2: biketene diff --git a/output/RMG_database/thermo_groups/Polycyclic_Dictionary.txt b/output/RMG_database/thermo_groups/Polycyclic_Dictionary.txt index d44f3bdf9c..ed2cae1360 100644 --- a/output/RMG_database/thermo_groups/Polycyclic_Dictionary.txt +++ b/output/RMG_database/thermo_groups/Polycyclic_Dictionary.txt @@ -1,21 +1,11 @@ PolycyclicRing 1 * R 0 -bicyclo-(1.1.0)-butane -1 * Cs 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} {3,S} {4,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {2,S} - -bicyclo-(2.1.0)-pentane -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {2,S} {5,S} -5 Cs 0 {1,S} {4,S} +norborn{a/e}ne +Union { norbornane, norbornene } -bicyclo-(2.2.1)-heptane -1 * Cs 0 {3,S} {4,S} {7,S} +norbornane +1 * Cs 0 {3,S} {4,S} {7,S} 2 Cs 0 {3,S} {5,S} {6,S} 3 Cs 0 {1,S} {2,S} 4 Cs 0 {1,S} {5,S} @@ -23,69 +13,137 @@ bicyclo-(2.2.1)-heptane 6 Cs 0 {2,S} {7,S} 7 Cs 0 {1,S} {6,S} -bicyclo-(3.1.0)-hexane -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {2,S} {6,S} -5 Cs 0 {1,S} {6,S} -6 Cs 0 {4,S} {5,S} - -bicyclo-(4.1.0)-heptane -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} +exo-tricyclo[5.2.1.0(2.6)]decane +1 * Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} 3 Cs 0 {1,S} {2,S} -4 Cs 0 {2,S} {6,S} -5 Cs 0 {1,S} {7,S} -6 Cs 0 {4,S} {7,S} -7 Cs 0 {5,S} {6,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {2,S} {4,S} +6 Cs 0 {2,S} {7,S} {10,S} +7 Cs 0 {1,S} {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {9,S} {6,S} -bicyclo-(5.1.0)-octane -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} +exo-tricyclo[5.2.1.0(2.6)]decene +1 * Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} 3 Cs 0 {1,S} {2,S} -4 Cs 0 {2,S} {6,S} -5 Cs 0 {1,S} {8,S} -6 Cs 0 {4,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {5,S} {7,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {2,S} {4,S} +6 Cs 0 {2,S} {7,S} {10,S} +7 Cs 0 {1,S} {6,S} {8,S} +8 Cd 0 {7,S} {9,D} +9 Cd 0 {8,D} {10,S} +10 Cs 0 {9,S} {6,S} + +exo-tricyclo[5.2.1.0(1.5)]decane +1 * Cs 0 {2,S} {5,S} {9,S} {10,S} +2 Cs 0 {1,S} {3,S} {6,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} +6 Cs 0 {2,S} {7,S} +7 Cs 0 {6,S} {8,S} {10,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +10 Cs 0 {1,S} {7,S} + +tricyclo[5.2.1.0(3.8)]decane +1 * Cs 0 {2,S} {9,S} {10,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} {8,S} +4 Cs 0 {3,S} {5,S} {10,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {3,S} {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +10 Cs 0 {1,S} {4,S} -bicyclo-(6.1.0)-nonane -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} +norbornene +1 * Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} 3 Cs 0 {1,S} {2,S} -4 Cs 0 {2,S} {6,S} -5 Cs 0 {1,S} {9,S} -6 Cs 0 {4,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {5,S} {8,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {2,S} {4,S} +6 C 0 {2,S} {7,D} +7 C 0 {1,S} {6,D} -bicyclo(2.2.1)hepta-2,5-diene -1 * C 0 {3,S} {4,S} {7,S} -2 C 0 {3,S} {5,S} {6,S} +exo-tricyclo[5.2.1.0(2.6)]dec-8-ene +1 * Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} 3 Cs 0 {1,S} {2,S} -4 C 0 {1,S} {5,D} -5 C 0 {2,S} {4,D} -6 C 0 {2,S} {7,D} -7 C 0 {1,S} {6,D} +4 Cs 0 {1,S} {5,S} {8,S} +5 Cs 0 {2,S} {4,S} {10,S} +6 C 0 {2,S} {7,D} +7 C 0 {1,S} {6,D} +8 Cs 0 {4,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {5,S} {9,S} + +bicyclo[3.2.1]oct{a/e}ne +Union{bicyclo[3.2.1]octane,bicyclo[3.2.1]octene} + +bicyclo[3.2.1]octane +1 * Cs 0 {2,S} {6,S} {8,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} {7,S} +6 Cs 0 {1,S} {5,S} +7 Cs 0 {5,S} {8,S} +8 Cs 0 {1,S} {7,S} + +tricyclo[4.2.1.1(2.5)]decane +1 * Cs 0 {2,S} {6,S} {8,S} +2 Cs 0 {1,S} {3,S} {9,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} {10,S} +5 Cs 0 {4,S} {6,S} {7,S} +6 Cs 0 {1,S} {5,S} +7 Cs 0 {5,S} {8,S} +8 Cs 0 {1,S} {7,S} +9 Cs 0 {2,S} {10,S} +10 Cs 0 {4,S} {9,S} + +bicyclo[3.2.1]octene +1 * Cs 0 {2,S} {6,S} {8,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} {7,S} +6 Cs 0 {1,S} {5,S} +7 Cs 0 {5,S} {8,S} +8 Cs 0 {1,S} {7,S} + +ind{a/e}ne +Union {indane, indene, cis-octahydro-1H-indene, hexahydro-1H-indene, tetrahydro-1H-indene } -biphenylene -1 * C 0 {2,B} {4,S} {6,B} -2 C 0 {1,B} {3,S} {5,B} -3 C 0 {2,S} {4,B} {7,B} -4 C 0 {1,S} {3,B} {8,B} -5 C 0 {2,B} {9,B} -6 C 0 {1,B} {10,B} -7 C 0 {3,B} {11,B} -8 C 0 {4,B} {12,B} -9 C 0 {5,B} {10,B} -10 C 0 {6,B} {9,B} -11 C 0 {7,B} {12,B} -12 C 0 {8,B} {11,B} +indane +1 * Cs 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} +3 Cs 0 {1,S} {5,S} +4 C 0 {2,S} {5,B} {6,B} +5 C 0 {3,S} {4,B} {7,B} +6 C 0 {4,B} {8,B} +7 C 0 {5,B} {9,B} +8 C 0 {6,B} {9,B} +9 C 0 {7,B} {8,B} -cis-octahydro-1H-indene -1 * Cs 0 {2,S} {3,S} {4,S} +indene +1 * Cs 0 {2,S} {4,S} +2 C 0 {1,S} {3,B} {5,B} +3 C 0 {2,B} {6,S} {7,B} +4 C 0 {1,S} {6,D} +5 C 0 {2,B} {8,B} +6 C 0 {3,S} {4,D} +7 C 0 {3,B} {9,B} +8 C 0 {5,B} {9,B} +9 C 0 {7,B} {8,B} + +cis-octahydro-1H-indene +1 * Cs 0 {2,S} {3,S} {4,S} 2 Cs 0 {1,S} {5,S} {6,S} 3 Cs 0 {1,S} {9,S} 4 Cs 0 {1,S} {7,S} @@ -95,155 +153,67 @@ cis-octahydro-1H-indene 8 Cs 0 {5,S} {7,S} 9 Cs 0 {3,S} {6,S} -spiropentane -1 * Cs 0 {2,S} {3,S} {4,S} {5,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {1,S} {4,S} - -bicyclo[2.1.1]hexane -1 * Cs 0 {3,S} {4,S} {6,S} -2 Cs 0 {3,S} {4,S} {5,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {2,S} -5 Cs 0 {2,S} {6,S} -6 Cs 0 {1,S} {5,S} - - -Bicyclo[2.2.0]hexane -1 * Cs 0 {2,S} {3,S} {6,S} -2 Cs 0 {1,S} {4,S} {5,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {2,S} {3,S} -5 Cs 0 {2,S} {6,S} -6 Cs 0 {1,S} {5,S} - -Bicyclo[1.1.1]pentane -1 * Cs 0 {3,S} {4,S} {5,S} -2 Cs 0 {3,S} {4,S} {5,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {2,S} -5 Cs 0 {1,S} {2,S} - - -bicyclo[2.2.2]octane -1 * Cs 0 {3,S} {6,S} {8,S} -2 Cs 0 {4,S} {5,S} {7,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {2,S} {3,S} -5 Cs 0 {2,S} {6,S} -6 Cs 0 {1,S} {5,S} -7 Cs 0 {2,S} {8,S} -8 Cs 0 {1,S} {7,S} - - -bicyclo[2.1.1]hex-2-ene -1 * Cs 0 {3,S} {4,S} {6,S} -2 Cs 0 {3,S} {4,S} {5,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {2,S} -5 C 0 {2,S} {6,D} -6 C 0 {1,S} {5,D} - - -norbornene -1 * Cs 0 {3,S} {4,S} {7,S} -2 Cs 0 {3,S} {5,S} {6,S} -3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {2,S} {4,S} -6 C 0 {2,S} {7,D} -7 C 0 {1,S} {6,D} - - -bicyclo[2.2.0]hex-2-ene -1 * Cs 0 {2,S} {3,S} {6,S} -2 Cs 0 {1,S} {4,S} {5,S} -3 Cs 0 {1,S} {4,S} -4 Cs 0 {2,S} {3,S} -5 C 0 {2,S} {6,D} -6 C 0 {1,S} {5,D} - - -Bicyclo[2.2.0]hex-1(4)-ene -1 * Cs 0 {2,S} {6,S} -2 Cs 0 {1,S} {5,S} -3 Cs 0 {4,S} {6,S} -4 Cs 0 {3,S} {5,S} -5 C 0 {2,S} {4,S} {6,D} -6 C 0 {1,S} {3,S} {5,D} - - -bicyclo[2.1.0]pent-1(4)-ene -1 * C 0 {2,S} {5,S} -2 C 0 {1,S} {4,S} -3 C 0 {4,S} {5,S} -4 C 0 {2,S} {3,S} {5,D} -5 C 0 {1,S} {3,S} {4,D} - -Bicyclo[2.1.0]pent-2-ene -1 * Cs 0 {2,S} {3,S} {5,S} -2 Cs 0 {1,S} {3,S} {4,S} -3 Cs 0 {1,S} {2,S} -4 C 0 {2,S} {5,D} -5 C 0 {1,S} {4,D} +tricyclo[4.3.1.0(3.7)]decane +1 * Cs 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} {6,S} +3 Cs 0 {1,S} {9,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {8,S} +6 Cs 0 {2,S} {9,S} {10,S} +7 Cs 0 {4,S} {8,S} {10,S} +8 Cs 0 {5,S} {7,S} +9 Cs 0 {3,S} {6,S} +10 Cs 0 {6,S} {7,S} -indane -1 * Cs 0 {2,S} {3,S} -2 Cs 0 {1,S} {4,S} -3 Cs 0 {1,S} {5,S} -4 C 0 {2,S} {5,B} {6,B} -5 C 0 {3,S} {4,B} {7,B} -6 C 0 {4,B} {8,B} -7 C 0 {5,B} {9,B} -8 C 0 {6,B} {9,B} -9 C 0 {7,B} {8,B} +tricyclo[4.3.1.0(3.8)]decane +1 * Cs 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} {6,S} +3 Cs 0 {1,S} {9,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {8,S} +6 Cs 0 {2,S} {9,S} +7 Cs 0 {4,S} {8,S} {10,S} +8 Cs 0 {5,S} {7,S} +9 Cs 0 {3,S} {6,S} {10,S} +10 Cs 0 {9,S} {7,S} -indene -1 * Cs 0 {2,S} {4,S} -2 C 0 {1,S} {3,B} {5,B} -3 C 0 {2,B} {6,S} {7,B} -4 C 0 {1,S} {6,D} -5 C 0 {2,B} {8,B} -6 C 0 {3,S} {4,D} -7 C 0 {3,B} {9,B} -8 C 0 {5,B} {9,B} -9 C 0 {7,B} {8,B} +hexahydro-1H-indene +Union {2.3.3a.4.5.6-hexahydro-1H-indene, 2.4.5.6.7.7a-hexahydro-1H-indene, 2.3.3a.4.5.7a-hexahydro-1H-indene, 2.3.3a.4.7.7a-hexahydro-1H-indene, 3a.4.5.6.7.7a-hexahydro-1H-indene, 2.3.4.5.6.7-hexahydro-1H-indene} -octahydropentalene -1 * Cs 0 {2,S} {5,S} {8,S} -2 Cs 0 {1,S} {3,S} +2.3.4.5.6.7-hexahydro-1H-indene +1 * Cs 0 {2,S} {9,S} +2 Cd 0 {1,S} {3,S} {7,D} 3 Cs 0 {2,S} {4,S} 4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} {6,S} +5 Cs 0 {4,S} {6,S} 6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} +7 Cd 0 {2,D} {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} -2,3,3a,4,5,6-hexahydro-1H-indene +3a.4.5.6.7.7a-hexahydro-1H-indene 1 * Cs 0 {2,S} {9,S} -2 Cd 0 {1,S} {3,D} {7,S} -3 Cd 0 {2,D} {4,S} +2 Cs 0 {1,S} {3,S} {7,S} +3 Cs 0 {2,S} {4,S} 4 Cs 0 {3,S} {5,S} 5 Cs 0 {4,S} {6,S} 6 Cs 0 {5,S} {7,S} 7 Cs 0 {2,S} {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {1,S} {8,S} +8 Cd 0 {7,S} {9,D} +9 Cd 0 {1,S} {8,D} -C12CCCC1=CCC=C2 +2.3.3a.4.5.6-hexahydro-1H-indene 1 * Cs 0 {2,S} {9,S} 2 Cd 0 {1,S} {3,D} {7,S} 3 Cd 0 {2,D} {4,S} 4 Cs 0 {3,S} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {5,D} {7,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} 7 Cs 0 {2,S} {6,S} {8,S} 8 Cs 0 {7,S} {9,S} 9 Cs 0 {1,S} {8,S} -2,4,5,6,7,7a-Hexahydro-1H-indene +2.4.5.6.7.7a-hexahydro-1H-indene 1 * Cd 0 {2,D} {5,S} {9,S} 2 Cd 0 {1,D} {3,S} 3 Cs 0 {2,S} {4,S} @@ -254,7 +224,7 @@ C12CCCC1=CCC=C2 8 Cs 0 {7,S} {9,S} 9 Cs 0 {1,S} {8,S} -2,3,3a,4,5,7a-hexahydro-1H-indene +2.3.3a.4.5.7a-hexahydro-1H-indene 1 * Cs 0 {2,S} {5,S} {9,S} 2 Cs 0 {1,S} {3,S} 3 Cs 0 {2,S} {4,S} @@ -265,7 +235,7 @@ C12CCCC1=CCC=C2 8 Cs 0 {7,S} {9,S} 9 Cs 0 {1,S} {8,S} -2,3,3a,4,7,7a-Hexahydro-1H-indene +2.3.3a.4.7.7a-hexahydro-1H-indene 1 * Cs 0 {2,S} {5,S} {9,S} 2 Cs 0 {1,S} {3,S} 3 Cs 0 {2,S} {4,S} @@ -276,48 +246,184 @@ C12CCCC1=CCC=C2 8 Cd 0 {7,D} {9,S} 9 Cs 0 {1,S} {8,S} -2,3,3a,7a-tetrahydro-1H-indene -1 * Cs 0 {2,S} {5,S} {9,S} +tetrahydro-1H-indene +Union {2.3.4.5-tetrahydro-1H-indene, 2.3.4.7-tetrahydro-1H-indene, 2.3.3a.7a-tetrahydro-1H-indene, C12CCCC1=CCC=C2, 2.3.3a.4-tetrahydro-1H-indene, 2.3.5.6-tetrahydro-1H-indene, 2.6.7.7a-tetrahydro-1H-indene } + +2.3.4.5-tetrahydro-1H-indene +1 * Cd 0 {2,S} {5,D} {9,S} 2 Cs 0 {1,S} {3,S} 3 Cs 0 {2,S} {4,S} 4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} {6,S} +5 Cd 0 {1,D} {4,S} {6,S} 6 Cd 0 {5,S} {7,D} 7 Cd 0 {6,D} {8,S} -8 Cd 0 {7,S} {9,D} -9 Cd 0 {1,S} {8,D} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} -1,2,3,3a,4,6a-Hexahydropentalene -1 * Cs 0 {2,S} {5,S} {8,S} -2 Cs 0 {1,S} {3,S} {6,S} +2.3.4.7-tetrahydro-1H-indene +1 * Cd 0 {2,S} {5,D} {9,S} +2 Cs 0 {1,S} {3,S} 3 Cs 0 {2,S} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {1,S} {4,D} -6 Cs 0 {2,S} {7,S} +4 Cs 0 {3,S} {5,S} +5 Cd 0 {1,D} {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cd 0 {6,S} {8,D} +8 Cd 0 {7,D} {9,S} +9 Cs 0 {1,S} {8,S} + +2.3.3a.4-tetrahydro-1H-indene +1 * Cd 0 {2,S} {5,S} {9,D} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cd 0 {6,S} {8,D} +8 Cd 0 {7,D} {9,S} +9 Cd 0 {1,D} {8,S} + +2.3.5.6-tetrahydro-1H-indene +1 * Cd 0 {2,S} {5,S} {9,D} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cd 0 {1,S} {4,S} {6,D} +6 Cd 0 {5,D} {7,S} 7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} +8 Cs 0 {7,S} {9,S} +9 Cd 0 {1,D} {8,S} -1,2,3,3a,4,5-hexahydropentalene -1 * Cs 0 {2,S} {5,S} {8,S} -2 Cd 0 {1,S} {3,D} {6,S} +C12CCCC1=CCC=C2 +1 * Cs 0 {2,S} {9,S} +2 Cd 0 {1,S} {3,D} {7,S} 3 Cd 0 {2,D} {4,S} 4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cs 0 {2,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {5,D} {7,S} +7 Cs 0 {2,S} {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} -1,3a,4,6a-tetrahydropentalene -1 * Cs 0 {2,S} {5,S} {8,S} -2 Cs 0 {1,S} {3,S} {6,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cs 0 {1,S} {4,S} +2.3.3a.7a-tetrahydro-1H-indene +1 * Cs 0 {2,S} {5,S} {9,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} {6,S} +6 Cd 0 {5,S} {7,D} +7 Cd 0 {6,D} {8,S} +8 Cd 0 {7,S} {9,D} +9 Cd 0 {1,S} {8,D} + +2.6.7.7a-tetrahydro-1H-indene +1 * Cs 0 {2,S} {5,S} {9,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {1,S} {4,D} {6,S} +6 Cd 0 {5,S} {7,D} +7 Cd 0 {6,D} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} + +pental{a/e}ne +Union {octahydropentalene, hexahydropentalene, tetrahydropentalene } + +octahydropentalene +1 * Cs 0 {2,S} {5,S} {8,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {1,S} {7,S} + +tricyclo[5.2.1.0(4.10)]decane +1 * Cs 0 {2,S} {9,S} {10,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} {10,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} {10,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {1,S} {8,S} +10 Cs 0 {1,S} {4,S} {7,S} + +tricyclo[5.2.1.0(4.8)]decane +1 Cs 0 {2,S} {10,S} +2 Cs 0 {1,S} {3,S} {9,S} +3 Cs 0 {2,S} {4,S} +4 * Cs 0 {3,S} {5,S} {10,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} {10,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {2,S} {8,S} +10 Cs 0 {1,S} {4,S} {7,S} + +tricyclo[4.2.2.0(1.5)]decane +1 * Cs 0 {2,S} {5,S} {8,S} {10,S} +2 Cs 0 {1,S} {3,S} {6,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} +6 Cs 0 {2,S} {7,S} {9,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {1,S} {7,S} +9 Cs 0 {6,S} {10,S} +10 Cs 0 {1,S} {9,S} + +tricyclo[5.3.0.0(4.10)]decane +1 * Cs 0 {2,S} {5,S} {10,S} +2 Cs 0 {1,S} {3,S} {8,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {2,S} {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {1,S} {9,S} + +hexahydropentalene +Union {1.2.3.3a.4.6a-hexahydropentalene, 1.2.3.3a.4.5-hexahydropentalene } + +1.2.3.3a.4.6a-hexahydropentalene +1 * Cs 0 {2,S} {5,S} {8,S} +2 Cs 0 {1,S} {3,S} {6,S} +3 Cs 0 {2,S} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {1,S} {4,D} +6 Cs 0 {2,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {1,S} {7,S} + +1.2.3.3a.4.5-hexahydropentalene +1 * Cs 0 {2,S} {5,S} {8,S} +2 Cd 0 {1,S} {3,D} {6,S} +3 Cd 0 {2,D} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {1,S} {4,S} +6 Cs 0 {2,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {1,S} {7,S} + +tetrahydropentalene +Union {1.3a.4.6a-tetrahydropentalene, 1.3a.6.6a-tetrahydropentalene, 1.2.6.6a-tetrahydropentalene, C12CCC=C1CC=C2 } + +1.3a.4.6a-tetrahydropentalene +1 * Cs 0 {2,S} {5,S} {8,S} +2 Cs 0 {1,S} {3,S} {6,S} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {3,D} {5,S} +5 Cs 0 {1,S} {4,S} 6 Cs 0 {2,S} {7,S} 7 Cd 0 {6,S} {8,D} 8 Cd 0 {1,S} {7,D} -1,3a,6,6a-tetrahydropentalene +1.3a.6.6a-tetrahydropentalene 1 * Cs 0 {2,S} {5,S} {8,S} 2 Cs 0 {1,S} {3,S} {6,S} 3 Cd 0 {2,S} {4,D} @@ -327,7 +433,7 @@ C12CCCC1=CCC=C2 7 Cd 0 {6,D} {8,S} 8 Cs 0 {1,S} {7,S} -1,2,6,6a-tetrahydropentalene +1.2.6.6a-tetrahydropentalene 1 * Cs 0 {2,S} {5,S} {8,S} 2 Cd 0 {1,S} {3,S} {6,D} 3 Cd 0 {2,S} {4,D} @@ -347,103 +453,158 @@ C12CCC=C1CC=C2 7 Cs 0 {6,S} {8,S} 8 Cd 0 {1,D} {7,S} -tricyclo[5.2.1.0(4,10)]decane -1 * Cs 0 {2,S} {9,S} {10,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} {10,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} {10,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {1,S} {8,S} -10 Cs 0 {1,S} {4,S} {7,S} -Exo-tricyclo[5.2.1.0(2.6)]decane -1 * Cs 0 {3,S} {4,S} {7,S} -2 Cs 0 {3,S} {5,S} {6,S} +sided3memberedring +Union {bicyclo-(1.1.0)-butane, bicyclo-(2.1.0)-pentane, bicyclo-(3.1.0)-hexane, bicyclo-(4.1.0)-hept{a/e}ne, bicyclo-(5.1.0)-octane, bicyclo-(6.1.0)-nonane } + +bicyclo-(1.1.0)-butane +1 * Cs 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {3,S} {4,S} 3 Cs 0 {1,S} {2,S} -4 Cs 0 {1,S} {5,S} -5 Cs 0 {2,S} {4,S} -6 Cs 0 {2,S} {7,S} {10,S} -7 Cs 0 {1,S} {6,S} {8,S} +4 Cs 0 {1,S} {2,S} + +bicyclo-(2.1.0)-pentane +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {5,S} +5 Cs 0 {1,S} {4,S} + +bicyclo-(3.1.0)-hexane +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {6,S} +6 Cs 0 {4,S} {5,S} + +bicyclo-(4.1.0)-hept{a/e}ne +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,{S,D}} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,{S,D}} {7,S} +7 Cs 0 {5,S} {6,S} + +bicyclo-(4.1.0)-heptane +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} + +bicyclo-(4.1.0)-hept-2-ene +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,D} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,D} {7,S} +7 Cs 0 {5,S} {6,S} + +1.1a.3a.4.5.6.6a.6b-octahydrocyclopropa[e]indene +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,D} +5 Cs 0 {1,S} {7,S} {10,S} +6 Cs 0 {4,D} {7,S} +7 Cs 0 {5,S} {6,S} {8,S} 8 Cs 0 {7,S} {9,S} 9 Cs 0 {8,S} {10,S} -10 Cs 0 {9,S} {6,S} +10 Cs 0 {9,S} {5,S} -Exo-tricyclo[5.2.1.0(2.6)]decene -1 * Cs 0 {3,S} {4,S} {7,S} -2 Cs 0 {3,S} {5,S} {6,S} +bicyclo-(5.1.0)-octane +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {8,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {5,S} {7,S} + +bicyclo-(6.1.0)-nonane +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {9,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {5,S} {8,S} + +//Remaining groups + +bicyclo(2.2.1)hepta-2.5-diene +1 * C 0 {3,S} {4,S} {7,S} +2 C 0 {3,S} {5,S} {6,S} +3 Cs 0 {1,S} {2,S} +4 C 0 {1,S} {5,D} +5 C 0 {2,S} {4,D} +6 C 0 {2,S} {7,D} +7 C 0 {1,S} {6,D} + +biphenylene +1 * C 0 {2,B} {4,S} {6,B} +2 C 0 {1,B} {3,S} {5,B} +3 C 0 {2,S} {4,B} {7,B} +4 C 0 {1,S} {3,B} {8,B} +5 C 0 {2,B} {9,B} +6 C 0 {1,B} {10,B} +7 C 0 {3,B} {11,B} +8 C 0 {4,B} {12,B} +9 C 0 {5,B} {10,B} +10 C 0 {6,B} {9,B} +11 C 0 {7,B} {12,B} +12 C 0 {8,B} {11,B} + +spiropentane +1 * Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} 3 Cs 0 {1,S} {2,S} 4 Cs 0 {1,S} {5,S} -5 Cs 0 {2,S} {4,S} -6 Cs 0 {2,S} {7,S} {10,S} -7 Cs 0 {1,S} {6,S} {8,S} -8 Cd 0 {7,S} {9,D} -9 Cd 0 {8,D} {10,S} -10 Cs 0 {9,S} {6,S} +5 Cs 0 {1,S} {4,S} -Exo-tricyclo[5.2.1.0(1,5)]decane -1 * Cs 0 {2,S} {5,S} {9,S} {10,S} -2 Cs 0 {1,S} {3,S} {6,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cs 0 {2,S} {7,S} -7 Cs 0 {6,S} {8,S} {10,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {1,S} {8,S} -10 Cs 0 {1,S} {7,S} +bicyclo[2.1.1]hexane +1 * Cs 0 {3,S} {4,S} {6,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {1,S} {5,S} -tricyclo[4.3.1.0(3,7)]decane -1 * Cs 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} {5,S} {6,S} -3 Cs 0 {1,S} {9,S} -4 Cs 0 {1,S} {7,S} -5 Cs 0 {2,S} {8,S} -6 Cs 0 {2,S} {9,S} {10,S} -7 Cs 0 {4,S} {8,S} {10,S} -8 Cs 0 {5,S} {7,S} -9 Cs 0 {3,S} {6,S} -10 Cs 0 {6,S} {7,S} -tricyclo[4.3.1.0(3,8)]decane -1 * Cs 0 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} {5,S} {6,S} -3 Cs 0 {1,S} {9,S} -4 Cs 0 {1,S} {7,S} -5 Cs 0 {2,S} {8,S} -6 Cs 0 {2,S} {9,S} -7 Cs 0 {4,S} {8,S} {10,S} -8 Cs 0 {5,S} {7,S} -9 Cs 0 {3,S} {6,S} {10,S} -10 Cs 0 {9,S} {7,S} +bicyclo[2.2.0]hexane +1 * Cs 0 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {2,S} {3,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {1,S} {5,S} -tricyclo[4.4.0.0(3,9)]decane -1 * Cs 0 {2,S} {6,S} {10,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {9,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {1,S} {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {3,S} {8,S} {10,S} -10 Cs 0 {1,S} {9,S} +bicyclo[1.1.1]pentane +1 * Cs 0 {3,S} {4,S} {5,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} +5 Cs 0 {1,S} {2,S} -tricyclo[5.2.1.0(4,8)]decane -1 Cs 0 {2,S} {10,S} -2 Cs 0 {1,S} {3,S} {9,S} -3 Cs 0 {2,S} {4,S} -4 * Cs 0 {3,S} {5,S} {10,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} {10,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {2,S} {8,S} -10 Cs 0 {1,S} {4,S} {7,S} +bicyclo[2.2.2]octane +1 * Cs 0 {3,S} {6,S} {8,S} +2 Cs 0 {4,S} {5,S} {7,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {2,S} {3,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {1,S} {5,S} +7 Cs 0 {2,S} {8,S} +8 Cs 0 {1,S} {7,S} -tricyclo[4.4.0.0(3,8)]decane +tricyclo[4.4.0.0(3.8)]decane 1 * Cs 0 {2,S} {6,S} {10,S} 2 Cs 0 {1,S} {3,S} 3 Cs 0 {2,S} {4,S} @@ -455,50 +616,63 @@ tricyclo[4.4.0.0(3,8)]decane 9 Cs 0 {4,S} {8,S} {10,S} 10 Cs 0 {1,S} {9,S} -tricyclo[4.2.2.0(1,5)]decane -1 * Cs 0 {2,S} {5,S} {8,S} {10,S} -2 Cs 0 {1,S} {3,S} {6,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cs 0 {2,S} {7,S} {9,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} -9 Cs 0 {6,S} {10,S} -10 Cs 0 {1,S} {9,S} +bicyclo[2.1.1]hex-2-ene +1 * Cs 0 {3,S} {4,S} {6,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} +5 C 0 {2,S} {6,D} +6 C 0 {1,S} {5,D} -tricyclo[5.3.0.0(4,10)]decane -1 * Cs 0 {2,S} {5,S} {10,S} -2 Cs 0 {1,S} {3,S} {8,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {2,S} {7,S} {9,S} -9 Cs 0 {8,S} {10,S} -10 Cs 0 {1,S} {9,S} +methylidenebicyclo[2.2.1]heptane +1 * Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {2,S} {4,S} +6 Cs 0 {2,S} {7,S} +7 Cd 0 {1,S} {6,S} {8,D} +8 Cd 0 {7,D} -anti-tricyclo[4.2.1.1(2,5)]decane -1 * Cs 0 {2,S} {8,S} {10,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} {10,S} -5 Cs 0 {4,S} {6,S} {9,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} {9,S} -9 Cs 0 {5,S} {8,S} -10 Cs 0 {1,S} {4,S} +bicyclo[2.2.0]hex-2-ene +1 * Cs 0 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {2,S} {3,S} +5 C 0 {2,S} {6,D} +6 C 0 {1,S} {5,D} -tricyclo[5.2.1.0(3,8)]decane -1 * Cs 0 {2,S} {9,S} {10,S} +bicyclo[2.2.0]hex-1(4)-ene +1 * Cs 0 {2,S} {6,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {4,S} {6,S} +4 Cs 0 {3,S} {5,S} +5 C 0 {2,S} {4,S} {6,D} +6 C 0 {1,S} {3,S} {5,D} + +bicyclo[2.1.0]pent-1(4)-ene +1 * C 0 {2,S} {5,S} +2 C 0 {1,S} {4,S} +3 C 0 {4,S} {5,S} +4 C 0 {2,S} {3,S} {5,D} +5 C 0 {1,S} {3,S} {4,D} + +bicyclo[2.1.0]pent-2-ene +1 * Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 C 0 {2,S} {5,D} +5 C 0 {1,S} {4,D} + +tricyclo[4.4.0.0(3.9)]decane +1 * Cs 0 {2,S} {6,S} {10,S} 2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} {8,S} -4 Cs 0 {3,S} {5,S} {10,S} +3 Cs 0 {2,S} {4,S} {9,S} +4 Cs 0 {3,S} {5,S} 5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} +6 Cs 0 {1,S} {5,S} {7,S} 7 Cs 0 {6,S} {8,S} -8 Cs 0 {3,S} {7,S} {9,S} -9 Cs 0 {1,S} {8,S} -10 Cs 0 {1,S} {4,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {3,S} {8,S} {10,S} +10 Cs 0 {1,S} {9,S} + diff --git a/output/RMG_database/thermo_groups/Polycyclic_Library.txt b/output/RMG_database/thermo_groups/Polycyclic_Library.txt index 6203a09626..3f4a0be4a0 100644 --- a/output/RMG_database/thermo_groups/Polycyclic_Library.txt +++ b/output/RMG_database/thermo_groups/Polycyclic_Library.txt @@ -1,50 +1,90 @@ 0 PolycyclicRing 0 0 0 0 0 0 0 0 0 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. -1 bicyclo-(1.1.0)-butane 57.07894737 69.29665072 -3.227 -2.849 -2.536 -2.35 -2.191 -2.111 -1.76 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp copied from cyclopropane -2 bicyclo-(2.1.0)-pentane 55.37799043 64.78947368 -3.227 -2.849 -2.536 -2.35 -2.191 -2.111 -1.76 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp copied from cyclopropane -3 bicyclo-(2.2.1)-heptane 16.14354067 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp copied from cyclopentane -4 bicyclo-(3.1.0)-hexane 32.74641148 60.98564593 -3.227 -2.849 -2.536 -2.35 -2.191 -2.111 -1.76 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp copied from cyclopropane -5 bicyclo-(4.1.0)-heptane 28.94976077 55.57655502 -3.227 -2.849 -2.536 -2.35 -2.191 -2.111 -1.76 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp copied from cyclopropane -6 bicyclo-(5.1.0)-octane 29.64114833 50.66985646 -3.227 -2.849 -2.536 -2.35 -2.191 -2.111 -1.76 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp copied from cyclopropane -7 bicyclo-(6.1.0)-nonane 31.14354067 49.26794258 -3.227 -2.849 -2.536 -2.35 -2.191 -2.111 -1.76 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp copied from cyclopropane -8 bicyclo(2.2.1)hepta-2,5-diene 31.64354067 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp copied from bicyclo-(2.2.1)-heptane -9 biphenylene 58.88277512 29.8 -4.61 -3.89 -3.14 -2.64 -1.88 -1.38 -0.67 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp copied from cyclobutane -10 cis-octahydro-1H-indene 8.210526316 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp copied from cyclopentane -11 spiropentane 63.58851675 67.6937799 -3.227 -2.849 -2.536 -2.35 -2.191 -2.111 -1. 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp copied from cyclopropane -12 bicyclo[2.1.1]hexane 37 29.8 -4.61 -3.89 -3.14 -2.64 -1.88 -1.38 -0.67 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio, S, Cp copied from cyclobutane -13 Bicyclo[2.2.0]hexane 51.8 29.8 -4.61 -3.89 -3.14 -2.64 -1.88 -1.38 -0.67 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 experimental S, Cp copied from cyclobutane -14 Bicyclo[1.1.1]pentane 68 29.8 -4.61 -3.89 -3.14 -2.64 -1.88 -1.38 -0.67 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio S, Cp copied from cyclobutane -15 bicyclo[2.2.2]octane 7.4 18.12768375 -5.8 -4.1 -2.9 -1.3 1.08 2.16 3 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 experimental S, Cp copied from cyclohexane -16 bicyclo[2.1.1]hex-2-ene 51 29.8 -4.61 -3.89 -3.14 -2.64 -1.88 -1.38 -0.67 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio S, Cp copied from cyclobutane -17 norbornene 19.2 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 experimental, S, Cp copied from bicyclo-(2.2.1)-heptane -18 bicyclo[2.2.0]hex-2-ene 55.7 29.86766974 -3.038 -2.783 -2.423 -2.153 -1.888 -1.694 -1.258 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 experimental S, Cp copied from cyclobutene -19 Bicyclo[2.2.0]hex-1(4)-ene 87 29.86766974 -3.038 -2.783 -2.423 -2.153 -1.888 -1.694 -1.258 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio S, Cp copied from cyclobutene -20 bicyclo[2.1.0]pent-1(4)-ene 126 33.32566974 -0.469 -0.789 -0.953 -1.107 -1.45 -1.696 -1.716 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio, S, Cp copied from cyclopropene -21 Bicyclo[2.1.0]pent-2-ene 67.9 29.86766974 -3.038 -2.783 -2.423 -2.153 -1.888 -1.694 -1.258 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 experimental S, Cp copied from cyclobutene -22 indane 5.54 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 //Verevkin (2011), experimental, S, Cp copied from cyclopentane -23 indene 2.1 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 //Verevkin (2011), experimental, S, Cp copied from cyclopentane -24 octahydropentalene 10.3 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane -25 2,3,3a,4,5,6-hexahydro-1H-indene 7.5 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane -26 C12CCCC1=CCC=C2 6.8 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane -27 2,4,5,6,7,7a-Hexahydro-1H-indene 5.97 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentene -28 2,3,3a,4,5,7a-hexahydro-1H-indene 7.5 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane -29 2,3,3a,4,7,7a-Hexahydro-1H-indene 7.5 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane -30 2,3,3a,7a-tetrahydro-1H-indene 10.1 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane -31 1,2,3,3a,4,6a-Hexahydropentalene 10.3 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane -32 1,2,3,3a,4,5-hexahydropentalene 10.3 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane -33 1,3a,4,6a-tetrahydropentalene 10.0 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentene -34 1,3a,6,6a-tetrahydropentalene 10.0 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentene -35 1,2,6,6a-tetrahydropentalene 10.0 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentene -36 C12CCC=C1CC=C2 10.0 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentene -37 tricyclo[5.2.1.0(4,10)]decane 15.68 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclopentane -38 Exo-tricyclo[5.2.1.0(2.6)]decane 22.65 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane -39 Exo-tricyclo[5.2.1.0(2.6)]decene 22.65 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane -40 Exo-tricyclo[5.2.1.0(1,5)]decane 23.86 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane -41 tricyclo[4.3.1.0(3,7)]decane 20.77 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane -42 tricyclo[4.3.1.0(3,8)]decane 18.29 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane -43 tricyclo[4.4.0.0(3,9)]decane 30.90 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane -44 tricyclo[5.2.1.0(4,8)]decane 21.48 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane -45 tricyclo[4.4.0.0(3,8)]decane 26.12 18.12768375 -5.8 -4.1 -2.9 -1.3 1.08 2.16 3 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from Cyclohexane -46 tricyclo[4.2.2.0(1,5)]decane 29.65 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane -47 tricyclo[5.3.0.0(4,10)]decane 20.74 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane -48 anti-tricyclo[4.2.1.1(2,5)]decane 30.66 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane -49 tricyclo[5.2.1.0(3,8)]decane 19.26 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane \ No newline at end of file + +// General comments +// +// A.G. Vandeputte +// This database has been completely rearranged and most nodes have been filled with PM3 S en cp`s. I kept almost all ring strains that Nick Vandewiele has +// introduced. +// + +1 norborn{a/e}ne norbornane +2 norbornane 16.14 53.47 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 //ring strain N. Vandewiele, S and cp modified by A. G. Vandeputte to match BMK/6-311G(2d,d,p) data +3 exo-tricyclo[5.2.1.0(2.6)]decane 17.68 78.53 -15.018 -13.783 -12.193 -10.63 -8.502 -6.688 -4.111 0 0 0 //Modified Aaron G. Vandeputte to make estimates in agreement with value of Hudzik et al. 2010 +4 exo-tricyclo[5.2.1.0(2.6)]decene 22.65 78.53 -15.018 -13.783 -12.193 -10.63 -8.502 -6.688 -4.111 0 0 0 //Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from exo-tricyclo[5.2.1.0(2.6)]decane +5 exo-tricyclo[5.2.1.0(1.5)]decane 23.86 78.53 -15.018 -13.783 -12.193 -10.63 -8.502 -6.688 -4.111 0 0 0 //Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from exo-tricyclo[5.2.1.0(2.6)]decane +6 tricyclo[5.2.1.0(3.8)]decane 19.26 78.53 -15.018 -13.783 -12.193 -10.63 -8.502 -6.688 -4.111 0 0 0 //Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from exo-tricyclo[5.2.1.0(2.6)]decane +7 norbornene 17.8 53.75 -8.29 -7.302 -6.501 -5.499 -4.58 -3.778 -2.608 0 0 0 //A. G. Vandeputte CBS-QB3 isodesmic reaction, norbornene + 7 ethane -> 2-butene + 2 isobutane + 3 propane, experimental data from the NIST Chemical Webbook +8 exo-tricyclo[5.2.1.0(2.6)]dec-8-ene 22.83 79.45 -12.29 -11.16 -10.04 -8.64 -7.12 -5.72 -3.81 0 0 0 //A. G. Vandeputte CBS-QB3 isodesmic reaction, S and cp match B3LYP/cbsb7 data, CHECK + + +9 ind{a/e}ne indane +10 indane 5.54 25.35 -5.23 -5.21 -4.30 -2.86 -0.88 -0.71 1.40 0 0 0 //Verevkin (2011), experimental, S and cp from PM7 +11 indene 2.1 33.08 -3.88 -4.29 -3.89 -2.96 -1.83 -2.20 -1.31 0 0 0 //Verevkin (2011), experimental, S and cp from PM7 +12 cis-octahydro-1H-indene 8.21 47.72 -11.91 -10.762 -9.241 -7.769 -5.56 -3.888 -1.388 0 0 0 //ring strain N. Vandewiele, S and cp modified by A. G. Vandeputte to match BMK/6-311G(2d,d,p) data +13 tricyclo[4.3.1.0(3.7)]decane 20.77 78.58 -15.58 -14.70 -12.37 -9.37 -5.42 -4.64 -1.58 0 0 0 //Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from PM7 +14 tricyclo[4.3.1.0(3.8)]decane 18.29 75.75 -16.03 -15.03 -12.57 -9.46 -5.47 -4.74 -1.59 0 0 0 //Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from PM7 +15 hexahydro-1H-indene 2.4.5.6.7.7a-hexahydro-1H-indene +16 2.3.3a.4.5.6-hexahydro-1H-indene 9.0 47.04 -9.8 -9.0 -7.9 -6.5 -4.7 -3.4 -1.3 0 0 0 //A. G. Vandeputte CBS-QB3 isodesmic reaction, S and cp match B3LYP/cbsb7 data +17 2.4.5.6.7.7a-hexahydro-1H-indene 9.0 45.3 -8.0 -7.6 -6.8 -5.7 -4.3 -3.3 -2.1 0 0 0 //ring strain 2.3.3a.4.5.6-hexahydro-1H-indene, S and cp modified by A. G. Vandeputte to match BMK/6-311G(2d,p) data +18 2.3.3a.4.5.7a-hexahydro-1H-indene 2.4.5.6.7.7a-hexahydro-1H-indene +19 2.3.3a.4.7.7a-hexahydro-1H-indene 2.4.5.6.7.7a-hexahydro-1H-indene +20 2.3.4.5.6.7-hexahydro-1H-indene 2.4.5.6.7.7a-hexahydro-1H-indene +21 3a.4.5.6.7.7a-hexahydro-1H-indene 2.4.5.6.7.7a-hexahydro-1H-indene +22 tetrahydro-1H-indene 2.3.3a.7a-tetrahydro-1H-indene +23 2.3.3a.7a-tetrahydro-1H-indene 10.1 45.3 -8.0 -7.6 -6.8 -5.7 -4.3 -3.3 -2.1 0 0 0 //ring strain N. Vandewiele, S and cp taken from 2.4.5.6.7.7a-hexahydro-1H-indene +24 C12CCCC1=CCC=C2 6.8 45.3 -8.0 -7.6 -6.8 -5.7 -4.3 -3.3 -2.1 0 0 0 //ring strain N. Vandewiele, S and cp taken from 2.4.5.6.7.7a-hexahydro-1H-indene +25 2.3.4.5-tetrahydro-1H-indene 2.3.3a.7a-tetrahydro-1H-indene +26 2.3.4.7-tetrahydro-1H-indene 2.3.3a.7a-tetrahydro-1H-indene +27 2.3.3a.4-tetrahydro-1H-indene 2.3.3a.7a-tetrahydro-1H-indene +28 2.3.5.6-tetrahydro-1H-indene 2.3.3a.7a-tetrahydro-1H-indene +29 2.6.7.7a-tetrahydro-1H-indene 2.3.3a.7a-tetrahydro-1H-indene + +30 pental{a/e}ne octahydropentalene +31 octahydropentalene 10.3 54.09 -11.52 -10.59 -8.62 -6.18 -2.88 -2.26 0.09 0 0 0 //Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from PM7 +32 tricyclo[5.2.1.0(4.10)]decane 15.68 78.53 -15.018 -13.783 -12.193 -10.63 -8.502 -6.688 -4.111 0 0 0 //Modified Aaron G. Vandeputte, kept enthalpy Nick Vandewiele, modified S and cp to be equal to exo-tricyclo[5.2.1.0(2.6)] +33 tricyclo[5.2.1.0(4.8)]decane 21.48 78.96 -15.60 -14.69 -12.36 -9.34 -5.40 -4.64 -1.58 0 0 0 //Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from PM7 +34 tricyclo[4.2.2.0(1.5)]decane 29.65 82.23 -15.15 -14.51 -12.47 -9.72 -5.97 -5.19 -1.39 0 0 0 //Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from PM7 +35 tricyclo[5.3.0.0(4.10)]decane 20.74 77.45 -15.50 -14.55 -12.19 -9.17 -5.28 -4.57 -1.53 0 0 0 //Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from PM7 +36 hexahydropentalene 1.2.3.3a.4.6a-hexahydropentalene +37 1.2.3.3a.4.6a-hexahydropentalene 9.76 51.17 -8.84 -8 -7.03 -5.94 -4.62 -3.53 -1.94 0 0 0 //A.G. Vandeputte isodesmic reactions + B3LYP/cbsb7 S and cp +38 1.2.3.3a.4.5-hexahydropentalene 13.8 50.57 -8.85 -8.16 -7.22 -6.08 -4.66 -3.57 -1.84 0 0 0 //A.G. Vandeputte isodesmic reactions + B3LYP/cbsb7 S and cp +39 tetrahydropentalene 1.3a.4.6a-tetrahydropentalene +40 1.3a.4.6a-tetrahydropentalene 10.0 51.64 -8.57 -7.46 -6.33 -5.3 -4.01 -3.25 -1.79 0 0 0 //ring strain N. Vandewiele, S and cp taken from C12CCC=C1CC=C2 +41 1.3a.6.6a-tetrahydropentalene C12CCC=C1CC=C2 +42 1.2.6.6a-tetrahydropentalene C12CCC=C1CC=C2 +43 C12CCC=C1CC=C2 14.2 51.64 -8.57 -7.46 -6.33 -5.3 -4.01 -3.25 -1.79 0 0 0 //A. G. Vandeputte CBS-QB3 isodesmic reaction, C12CCC=C1CC=C2 + 3 ethane -> cyclopentene + isobutane + 2-methyl-2-butene, experimental data from the NIST Chemical Webbook + +44 sided3memberedring bicyclo-(1.1.0)-butane +45 bicyclo-(1.1.0)-butane 65.52 69.90 -4.74 -5.18 -4.85 -4.17 -3.61 -4.01 -3.22 0 0 0 //Modified to match experimental data from NIST, S and cp from PM7 calculation +46 bicyclo-(2.1.0)-pentane 55.38 64.73 -6.70 -6.66 -5.78 -4.57 -3.31 -3.56 -2.35 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp from PM7 calculation +47 bicyclo-(3.1.0)-hexane 32.75 61.25 -8.27 -8.01 -6.85 -5.27 -3.32 -3.20 -1.60 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp from PM7 calculation +48 bicyclo-(4.1.0)-hept{a/e}ne bicyclo-(4.1.0)-heptane +49 bicyclo-(4.1.0)-heptane 28.95 57.69 -9.33 -8.86 -7.46 -5.59 -3.08 -2.67 -0.76 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp from PM7 calculation +50 bicyclo-(4.1.0)-hept-2-ene bicyclo-(4.1.0)-heptane +51 1.1a.3a.4.5.6.6a.6b-octahydrocyclopropa[e]indene bicyclo-(4.1.0)-heptane +52 bicyclo-(5.1.0)-octane 29.64 51.29 -10.29 -9.54 -7.86 -5.68 -2.67 -2.04 0.13 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp from PM7 calculation +53 bicyclo-(6.1.0)-nonane 31.14 48.46 -11.04 -10.02 -8.09 -5.64 -2.16 -1.32 1.06 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp from PM7 calculation + +54 bicyclo(2.2.1)hepta-2.5-diene 31.64 57.61 -9.88 -8.43 -6.65 -4.77 -2.79 -3.10 -1.54 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp from PM7 calculation +55 biphenylene 58.88 31.69 -3.33 -4.84 -5.11 -4.26 -2.86 -2.67 -1.23 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp from PM7 calculation +56 spiropentane 63.59 67.15 -5.93 -6.50 -6.24 -5.50 -4.40 -4.35 -2.38 0 0 0 //Properties of Liquids and Gases, Poling 5th Ed. S, Cp from PM7 calculation +57 bicyclo[2.1.1]hexane 37 57.98 -8.92 -8.22 -6.65 -4.79 -2.85 -3.09 -1.39 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio, S, Cp from PM7 calculation +58 bicyclo[2.2.0]hexane 51.8 59.94 -8.54 -8.07 -6.70 -4.98 -3.04 -3.10 -1.48 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 experimental S, Cp from PM7 calculation +59 bicyclo[1.1.1]pentane 68 62.36 -6.64 -6.32 -5.24 -3.91 -2.78 -3.31 -2.12 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio S, Cp from PM7 calculation +60 bicyclo[2.2.2]octane 7.4 48.92 -12.00 -11.01 -8.96 -6.42 -3.03 -2.40 0.05 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 experimental S, Cp from PM7 calculation +61 bicyclo[2.1.1]hex-2-ene 51 58.93 -6.86 -6.73 -5.82 -4.20 -2.93 -3.36 -1.97 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio S, Cp from PM7 calculations +62 methylidenebicyclo[2.2.1]heptane 14.6 50.85 -9.27 -8.28 -7.29 -6.18 -4.88 -3.81 -2.22 0 0 0 //A.G. Vandeputte isodesmic reactions + B3LYP/cbsb7 S and cp, CHECK! +63 bicyclo[2.2.0]hex-2-ene 55.7 60.79 -6.35 -6.47 -5.81 -4.36 -3.10 -3.34 -2.05 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 experimental S, Cp from PM7 calculation +64 bicyclo[2.2.0]hex-1(4)-ene 87 58.64 -6.40 -6.61 -5.83 -4.57 -3.17 -3.27 -1.87 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio S, Cp from PM7 calculation +65 bicyclo[2.1.0]pent-1(4)-ene 126 66.41 -4.52 -5.35 -5.15 -4.39 -3.54 -3.73 -2.70 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio, S, Cp from PM7 calculation +66 bicyclo[2.1.0]pent-2-ene 67.9 65.71 -4.56 -5.10 -4.92 -3.97 -3.38 -3.81 -2.92 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 experimental S, Cp from PM7 calculation +67 tricyclo[4.4.0.0(3.9)]decane 30.90 75.36 -16.09 -14.97 -12.40 -9.23 -5.27 -4.66 -1.50 0 0 0 //Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane +69 tricyclo[4.4.0.0(3.8)]decane 26.12 75.25 -16.13 -15.02 -12.47 -9.29 -5.32 -4.70 -1.53 0 0 0 //Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclohexane + +70 bicyclo[3.2.1]oct{a/e}ne bicyclo[3.2.1]octane +71 bicyclo[3.2.1]octane 8.5 48.66 -11.2 -9.9 -8.4 -7.1 -5.2 -3.8 -1.7 0 0 0 // A.G Vandeputte CBS-QB3, isodesmic reactions approach +72 tricyclo[4.2.1.1(2.5)]decane 22.5 77.13 -15.1 -13.4 -11.6 -10.0 -7.8 -6.1 -3.7 0 0 0 // A.G Vandeputte CBS-QB3, reaction JP10 <-> tricyclo[4.2.1.1(2.5)]decane +73 bicyclo[3.2.1]octene 8.5 48.61 -9.3 -8.3 -7.2 -6.1 -4.8 -3.6 -2.0 0 0 0 // A.G Vandeputte CBS-QB3, isodesmic reactions approach + + + diff --git a/output/RMG_database/thermo_groups/Polycyclic_Tree.txt b/output/RMG_database/thermo_groups/Polycyclic_Tree.txt index 0ec49d0388..c857e4fda7 100644 --- a/output/RMG_database/thermo_groups/Polycyclic_Tree.txt +++ b/output/RMG_database/thermo_groups/Polycyclic_Tree.txt @@ -1,50 +1,93 @@ +// First hit will be the group that is recognized!!!! + L0: PolycyclicRing - L1: bicyclo-(1.1.0)-butane - L1: bicyclo-(2.1.0)-pentane - L1: bicyclo-(2.2.1)-heptane - L2: Exo-tricyclo[5.2.1.0(2.6)]decane - L2: Exo-tricyclo[5.2.1.0(2.6)]decene - L2: Exo-tricyclo[5.2.1.0(1,5)]decane - L2: tricyclo[5.2.1.0(3,8)]decane - L1: bicyclo-(3.1.0)-hexane - L1: bicyclo-(4.1.0)-heptane - L1: bicyclo-(5.1.0)-octane - L1: bicyclo-(6.1.0)-nonane - L1: bicyclo(2.2.1)hepta-2,5-diene - L1: biphenylene - L1: cis-octahydro-1H-indene - L2: tricyclo[4.3.1.0(3,7)]decane - L2: tricyclo[4.3.1.0(3,8)]decane + +// norborn{a/e}ne: fused 6/5/5 ring +// define before ind{a/e}ne + L1: norborn{a/e}ne + // norbornane was formerly bicyclo-(2.2.1)-heptane + L2: norbornane + L3: exo-tricyclo[5.2.1.0(2.6)]decane + L3: exo-tricyclo[5.2.1.0(2.6)]decene + L3: exo-tricyclo[5.2.1.0(1.5)]decane + L3: tricyclo[5.2.1.0(3.8)]decane + L2: norbornene + L3: exo-tricyclo[5.2.1.0(2.6)]dec-8-ene + +// bicyclo[3.2.1]oct{a/e}ne: fused: 5/6 (3.2.1 => 5 ring included 3 atoms of 6 ring) + + L1 :bicyclo[3.2.1]oct{a/e}ne + L2: bicyclo[3.2.1]octane + L3: tricyclo[4.2.1.1(2.5)]decane + L2: bicyclo[3.2.1]octene + +// ind{a/e}ne: 5 ring flanking 6 ring + L1: ind{a/e}ne + L2: indane + L2: indene + L2: cis-octahydro-1H-indene + L3: tricyclo[4.3.1.0(3.7)]decane + L3: tricyclo[4.3.1.0(3.8)]decane + L2: hexahydro-1H-indene + L3: 2.3.3a.4.5.6-hexahydro-1H-indene + L3: 2.4.5.6.7.7a-hexahydro-1H-indene + L3: 2.3.3a.4.5.7a-hexahydro-1H-indene + L3: 2.3.3a.4.7.7a-hexahydro-1H-indene + L3: 2.3.4.5.6.7-hexahydro-1H-indene + L3: 3a.4.5.6.7.7a-hexahydro-1H-indene + L2: tetrahydro-1H-indene + L3: 2.3.3a.7a-tetrahydro-1H-indene + L3: C12CCCC1=CCC=C2 + L3: 2.3.4.5-tetrahydro-1H-indene + L3: 2.3.4.7-tetrahydro-1H-indene + L3: 2.3.3a.4-tetrahydro-1H-indene + L3: 2.3.5.6-tetrahydro-1H-indene + L3: 2.6.7.7a-tetrahydro-1H-indene + +// pental{a/e}ne: 5 ring flanking 5 ring + L1: pental{a/e}ne + L2: octahydropentalene + L3: tricyclo[5.2.1.0(4.10)]decane + L3: tricyclo[5.2.1.0(4.8)]decane + L3: tricyclo[4.2.2.0(1.5)]decane + L3: tricyclo[5.3.0.0(4.10)]decane + L2: hexahydropentalene + L3: 1.2.3.3a.4.6a-hexahydropentalene + L3: 1.2.3.3a.4.5-hexahydropentalene + L2: tetrahydropentalene + L3: 1.3a.4.6a-tetrahydropentalene + L3: 1.3a.6.6a-tetrahydropentalene + L3: 1.2.6.6a-tetrahydropentalene + L3: C12CCC=C1CC=C2 + +// Sided three membered rings + L1: sided3memberedring + L2: bicyclo-(1.1.0)-butane + L2: bicyclo-(2.1.0)-pentane + L2: bicyclo-(3.1.0)-hexane + L2: bicyclo-(4.1.0)-hept{a/e}ne + L3: bicyclo-(4.1.0)-heptane + L3: bicyclo-(4.1.0)-hept-2-ene + L4: 1.1a.3a.4.5.6.6a.6b-octahydrocyclopropa[e]indene + L2: bicyclo-(5.1.0)-octane + L2: bicyclo-(6.1.0)-nonane + +// Remaining unstructured groups + + L1: bicyclo(2.2.1)hepta-2.5-diene + L1: biphenylene L1: spiropentane L1: bicyclo[2.1.1]hexane - L1: Bicyclo[2.2.0]hexane - L1: Bicyclo[1.1.1]pentane + L1: bicyclo[2.2.0]hexane + L1: bicyclo[1.1.1]pentane L1: bicyclo[2.2.2]octane - L2: tricyclo[4.4.0.0(3,8)]decane + L2: tricyclo[4.4.0.0(3.8)]decane L1: bicyclo[2.1.1]hex-2-ene - L1: norbornene + L1: methylidenebicyclo[2.2.1]heptane L1: bicyclo[2.2.0]hex-2-ene - L1: Bicyclo[2.2.0]hex-1(4)-ene + L1: bicyclo[2.2.0]hex-1(4)-ene L1: bicyclo[2.1.0]pent-1(4)-ene - L1: Bicyclo[2.1.0]pent-2-ene - L1: indane - L1: indene - L1: octahydropentalene - L2: tricyclo[5.2.1.0(4,10)]decane - L2: tricyclo[5.2.1.0(4,8)]decane - L2: tricyclo[4.2.2.0(1,5)]decane - L2: tricyclo[5.3.0.0(4,10)]decane - L1: 2,3,3a,4,5,6-hexahydro-1H-indene - L1: C12CCCC1=CCC=C2 - L1: 2,4,5,6,7,7a-Hexahydro-1H-indene - L1: 2,3,3a,4,5,7a-hexahydro-1H-indene - L1: 2,3,3a,4,7,7a-Hexahydro-1H-indene - L1: 2,3,3a,7a-tetrahydro-1H-indene - L1: 1,2,3,3a,4,6a-Hexahydropentalene - L1: 1,2,3,3a,4,5-hexahydropentalene - L1: 1,3a,4,6a-tetrahydropentalene - L1: 1,3a,6,6a-tetrahydropentalene - L1: 1,2,6,6a-tetrahydropentalene - L1: C12CCC=C1CC=C2 - L1: tricyclo[4.4.0.0(3,9)]decane - L1: anti-tricyclo[4.2.1.1(2,5)]decane \ No newline at end of file + L1: bicyclo[2.1.0]pent-2-ene + L1: tricyclo[4.4.0.0(3.9)]decane + + diff --git a/output/RMG_database/thermo_groups/Radical_Dictionary.txt b/output/RMG_database/thermo_groups/Radical_Dictionary.txt index a48c8ddba8..90a2adb409 100644 --- a/output/RMG_database/thermo_groups/Radical_Dictionary.txt +++ b/output/RMG_database/thermo_groups/Radical_Dictionary.txt @@ -1,865 +1,1849 @@ -//////////////////////////////////////////////////////////////////////////////// +// HBI Dictionary +// Joanna Yu +// May 07, 2004 // -// Radical Corrections dictionary -// -//////////////////////////////////////////////////////////////////////////////// +// August 12, 2003: Differentiation between triplet and singlet bira- +// dicals. A triplet is explicitly identified as +// having 2t free electrons, and a singlet as having +// 2s free electrons. +///////////////////////////////////////////////////////////////////// + +Radical +Union {RJ, RJ2, RJ3} +//1 * R {1,2,3} (new notation for RMGPy) RJ -1 * R 1 +1 * R 1 CJ -1 * C 1 +1 * C 1 CsJ -1 * Cs 1 +1 * Cs 1 CH3 -1 * C 1 {2,S} {3,S} {4,S} -2 H 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} - -Cs_P -1 * C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} - -CsCsJ -1 * C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} - -CJCOOH -1 * C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,S} {6,S} -6 Os 0 {5,S} - -CCJ -1 * C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} - -RCCJ -1 * C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} - -Isobutyl -1 * C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} -6 C 0 {2,S} -7 H 0 {2,S} - -Neopentyl -1 * C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} -6 C 0 {2,S} -7 C 0 {2,S} - -Benzyl_P -1 * C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} - -Allyl_P -1 * C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} - -C=CC=CCJ -1 * C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} {6,S} -6 Cd 0 {5,S} - -CTCC=CCJ -1 * C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} {5,D} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,D} {6,S} -6 Ct 0 {5,S} - -Propargyl -1 * C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 * C 1 {2,S} {3,S} {4,S} +2 H 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +Cs_P +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsCsJ +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + + +CCJ +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {2,S} + +RCCJ +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} +6 H 0 {2,S} +7 H 0 {2,S} + +bridgehead_norbornyl +1 * Cs 1 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {2,S} {4,S} +6 Cs 0 {2,S} {7,S} +7 Cs 0 {1,S} {6,S} + +7-norbornyl +1 Cs 0 {3,S} {4,S} {7,S} +2 Cs 0 {3,S} {5,S} {6,S} +3 * Cs 1 {1,S} {2,S} {8,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {2,S} {4,S} +6 Cs 0 {2,S} {7,S} +7 Cs 0 {1,S} {6,S} +8 H 0 {3,S} + +2-norbornyl +1 Cs 0 {3,S} {4,S} {7,S} {8,S} +2 Cs 0 {3,S} {5,S} {6,S} +3 Cs 0 {1,S} {2,S} +4 * Cs 1 {1,S} {5,S} {9,S} +5 Cs 0 {2,S} {4,S} +6 Cs 0 {2,S} {7,S} +7 Cs 0 {1,S} {6,S} +8 H 0 {1,S} +9 H 0 {4,S} + +cyclopropane +1 * Cs 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {1,S} {2,S} +4 H 0 {1,S} + +cyclobutane +1 * Cs 1 {2,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {1,S} {3,S} +5 H 0 {1,S} + +cyclopropenyl-vinyl +1 C 0 {2,S} {3,S} +2 * C 1 {1,S} {3,D} +3 C 0 {1,S} {2,D} + +cyclopropenyl-allyl +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {1,S} {2,D} +4 H 0 {1,S} + +cyclobutene-vinyl +1 C 0 {2,S} {4,S} +2 C 0 {1,S} {3,S} +3 * C 1 {2,S} {4,D} +4 C 0 {1,S} {3,D} + +cyclobutene-allyl +1 * C 1 {2,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 Cd 0 {1,S} {3,D} +5 H 0 {1,S} + +cyclopentene-allyl +1 Cs 0 {2,S} {3,S} +2 C 0 {1,S} {5,S} +3 * C 1 {1,S} {4,S} {6,S} +4 Cd 0 {3,S} {5,D} +5 C 0 {2,S} {4,D} +6 H 0 {3,S} + +cyclohexene-allyl +1 C 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} +3 C 0 {1,S} {6,S} +4 * C 1 {2,S} {5,S} {7,S} +5 Cd 0 {4,S} {6,D} +6 C 0 {3,S} {5,D} +7 H 0 {4,S} + +cycloheptane +1 * Cs 1 {2,S} {7,S} {8,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {1,S} {6,S} +8 H 0 {1,S} + +spiro[2.2]pentane-secondary +1 Cs 0 {2,S} {3,S} {4,S} {5,S} +2 * Cs 1 {1,S} {3,S} {6,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {5,S} +5 Cs 0 {1,S} {4,S} +6 H 0 {2,S} + + +bicyclo[1.1.0]butane-secondary +1 Cs 0 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 * Cs 1 {1,S} {2,S} {5,S} +4 Cs 0 {1,S} {2,S} +5 H 0 {3,S} + + +bicyclo[1.1.0]butane-tertiary +1 Cs 0 {2,S} {3,S} {4,S} +2 * Cs 1 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} + +bicyclo[2.1.0]pentane-tertiary +1 * Cs 1 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {5,S} +5 Cs 0 {1,S} {4,S} + +bicyclo[2.1.0]pentane-secondary-C4 +1 Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {5,S} +5 * Cs 1 {1,S} {4,S} {6,S} +6 H 0 {5,S} + + +bicyclo[2.1.0]pentane-secondary-C3 +1 Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 * Cs 1 {1,S} {2,S} {6,S} +4 Cs 0 {2,S} {5,S} +5 Cs 0 {1,S} {4,S} +6 H 0 {3,S} + +bicyclo[3.1.0]hexane-tertiary +1 * Cs 1 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {6,S} +6 Cs 0 {4,S} {5,S} + +bicyclo[3.1.0]hexane-C5-2 +1 Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 * Cs 1 {2,S} {6,S} {7,S} +5 Cs 0 {1,S} {6,S} +6 Cs 0 {4,S} {5,S} +7 H 0 {4,S} + +bicyclo[3.1.0]hexane-C5-3 +1 Cs 0 {2,S} {3,S} {5,S} {7,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {6,S} +6 * Cs 1 {4,S} {5,S} {8,S} +7 H 0 {1,S} +8 H 0 {6,S} + +bicyclo[3.1.0]hexane-C3 +1 Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 * Cs 1 {1,S} {2,S} {8,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {6,S} +6 Cs 0 {4,S} {5,S} +8 H 0 {3,S} + +bicyclo[2.2.0]hexane-tertiary +1 * Cs 1 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {2,S} {3,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {1,S} {5,S} + +bicyclo[2.2.0]hexane-secondary +1 Cs 0 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 * Cs 1 {1,S} {4,S} {7,S} +4 Cs 0 {2,S} {3,S} +5 Cs 0 {2,S} {6,S} +6 Cs 0 {1,S} {5,S} +7 H 0 {3,S} + +bicyclo[3.2.0]heptane-tertiary +1 * Cs 1 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {2,S} {3,S} +5 Cs 0 {2,S} {7,S} +6 Cs 0 {1,S} {7,S} +7 Cs 0 {5,S} {6,S} + +bicyclo[3.2.0]heptane-C5-2 +1 Cs 0 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {2,S} {3,S} +5 * Cs 1 {2,S} {7,S} {8,S} +6 Cs 0 {1,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 H 0 {5,S} + +bicyclo[3.2.0]heptane-C5-3 +1 Cs 0 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 Cs 0 {1,S} {4,S} +4 Cs 0 {2,S} {3,S} +5 Cs 0 {2,S} {7,S} +6 Cs 0 {1,S} {7,S} +7 * Cs 1 {5,S} {6,S} {8,S} +8 H 0 {7,S} + +bicyclo[3.2.0]heptane-C5-6 +1 Cs 0 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 * Cs 1 {1,S} {4,S} {8,S} +4 Cs 0 {2,S} {3,S} +5 Cs 0 {2,S} {7,S} +6 Cs 0 {1,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 H 0 {3,S} + +bicyclo[4.1.0]heptane-tertiary +1 * Cs 1 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 Cs 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 Cs 0 {5,S} {6,S} + +bicyclo[4.1.0]heptane-C6-2 +1 C 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 C 0 {1,S} {2,S} +4 * C 1 {2,S} {6,S} {8,S} +5 C 0 {1,S} {7,S} +6 Cs 0 {4,S} {7,S} +7 C 0 {5,S} {6,S} +8 H 0 {4,S} + +bicyclo[4.1.0]heptane-C6-3 +1 C 0 {2,S} {3,S} {5,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {1,S} {2,S} +4 Cs 0 {2,S} {6,S} +5 C 0 {1,S} {7,S} +6 * Cs 1 {4,S} {7,S} {8,S} +7 Cs 0 {5,S} {6,S} +8 H 0 {6,S} + +bicyclo[4.1.0]heptane-C3-7 +1 Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 * C 1 {1,S} {2,S} {8,S} +4 C 0 {2,S} {6,S} +5 C 0 {1,S} {7,S} +6 C 0 {4,S} {7,S} +7 C 0 {5,S} {6,S} +8 H 0 {3,S} + +octahydro-pentalene-tertiary +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} {6,S} +3 Cs 0 {1,S} {8,S} +4 Cs 0 {1,S} {7,S} +5 C 0 {2,S} {7,S} +6 C 0 {2,S} {8,S} +7 C 0 {4,S} {5,S} +8 C 0 {3,S} {6,S} + +octahydro-pentalene-C5-2 +1 Cs 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} +3 * C 1 {1,S} {8,S} {9,S} +4 C 0 {1,S} {7,S} +5 C 0 {2,S} {7,S} +6 C 0 {2,S} {8,S} +7 C 0 {4,S} {5,S} +8 Cs 0 {3,S} {6,S} +9 H 0 {3,S} + +octahydro-pentalene-C5-3 +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} +3 C 0 {1,S} {8,S} +4 Cs 0 {1,S} {7,S} +5 Cs 0 {2,S} {7,S} +6 C 0 {2,S} {8,S} +7 * C 1 {4,S} {5,S} {9,S} +8 C 0 {3,S} {6,S} +9 H 0 {7,S} + +bicyclo[4.2.0]octane-tertiary +1 * C 1 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 Cs 0 {1,S} {4,S} +4 C 0 {2,S} {3,S} +5 C 0 {2,S} {7,S} +6 Cs 0 {1,S} {8,S} +7 C 0 {5,S} {8,S} +8 C 0 {6,S} {7,S} + +bicyclo[4.2.0]octane-C6-2 +1 C 0 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 C 0 {1,S} {4,S} +4 C 0 {2,S} {3,S} +5 * C 1 {2,S} {7,S} {9,S} +6 C 0 {1,S} {8,S} +7 Cs 0 {5,S} {8,S} +8 C 0 {6,S} {7,S} +9 H 0 {5,S} + +bicyclo[4.2.0]octane-C6-3 +1 C 0 {2,S} {3,S} {6,S} +2 C 0 {1,S} {4,S} {5,S} +3 C 0 {1,S} {4,S} +4 C 0 {2,S} {3,S} +5 Cs 0 {2,S} {7,S} +6 C 0 {1,S} {8,S} +7 * C 1 {5,S} {8,S} {9,S} +8 Cs 0 {6,S} {7,S} +9 H 0 {7,S} + +bicyclo[4.2.0]octane-C4-7 +1 Cs 0 {2,S} {3,S} {6,S} +2 C 0 {1,S} {4,S} {5,S} +3 * C 1 {1,S} {4,S} {9,S} +4 Cs 0 {2,S} {3,S} +5 C 0 {2,S} {7,S} +6 C 0 {1,S} {8,S} +7 C 0 {5,S} {8,S} +8 C 0 {6,S} {7,S} +9 H 0 {3,S} + +cyclopentene-vinyl +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {5,S} +3 C 0 {1,S} {4,S} +4 * C 1 {3,S} {5,D} +5 C 0 {2,S} {4,D} + +cyclopentene-4 +1 * Cs 1 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {1,S} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {2,S} {4,D} +6 H 0 {1,S} + +1,3-cyclopentadiene-vinyl-1 +1 C 0 {2,S} {3,S} +2 * C 1 {1,S} {4,D} +3 C 0 {1,S} {5,D} +4 C 0 {2,D} {5,S} +5 C 0 {3,D} {4,S} + +1,3-cyclopentadiene-vinyl-2 +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {4,D} +3 C 0 {1,S} {5,D} +4 * C 1 {2,D} {5,S} +5 C 0 {3,D} {4,S} + +1,3-cyclopentadiene-allyl +1 * C 1 {2,S} {3,S} {6,S} +2 Cd 0 {1,S} {4,D} +3 Cd 0 {1,S} {5,D} +4 C 0 {2,D} {5,S} +5 C 0 {3,D} {4,S} +6 H 0 {1,S} + +Isobutyl +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} +6 C 0 {2,S} +7 H 0 {2,S} + +Neopentyl +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} +6 C 0 {2,S} +7 C 0 {2,S} + +CJCOOH +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 O 0 {2,S} {6,S} +6 Os 0 {5,S} + +Benzyl_P +1 * C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +Allyl_P +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +C=CC=CCJ +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} {6,S} +6 Cd 0 {5,S} + +CTCC=CCJ +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} {6,S} +6 Ct 0 {5,S} C2JC=O -1 * C 1 {2,S} {3,S} {4,S} -2 CO 0 {1,S} {5,D} {6,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} -6 C 0 {2,S} - -Cs_S -1 * C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 H 0 {1,S} - -(Cs)2CsJ -1 * C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} +1 * C 1 {2,S} {3,S} {4,S} +2 CO 0 {1,S} {5,D} {6,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 O 0 {2,D} +6 C 0 {2,S} -CCJCOOH -1 * C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} {5,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} - -CCJC -1 * C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 H 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +Propargyl +1 * C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +Cs_S +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 H 0 {1,S} + +(Cs)2CsJ +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} + +CCJC +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 {1,S} {8,S} {9,S} {10,S} +4 H 0 {1,S} +5 H 0 {2,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 H 0 {3,S} +9 H 0 {3,S} 10 H 0 {3,S} -RCCJC -1 * C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 C 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 H 0 {3,S} -9 H 0 {3,S} +RCCJC +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 {1,S} {8,S} {9,S} {10,S} +4 H 0 {1,S} +5 C 0 {2,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 H 0 {3,S} +9 H 0 {3,S} 10 H 0 {3,S} -RCCJCC -1 * C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} {5,S} {6,S} {7,S} -3 C 0 {1,S} {8,S} {9,S} {10,S} -4 H 0 {1,S} -5 C 0 {2,S} -6 H 0 {2,S} -7 H 0 {2,S} -8 C 0 {3,S} -9 H 0 {3,S} +RCCJCC +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 {1,S} {8,S} {9,S} {10,S} +4 H 0 {1,S} +5 C 0 {2,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 C 0 {3,S} +9 H 0 {3,S} 10 H 0 {3,S} -Benzyl_S -1 * C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 C 0 {1,S} -4 H 0 {1,S} - -Allyl_S -1 * C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} - -C=CCJC=C -1 * C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cd 0 {1,S} -4 H 0 {1,S} - -Sec_Propargyl -1 * C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 H 0 {1,S} +CCJCOOH +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} + +Benzyl_S +1 * C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 C 0 {1,S} +4 H 0 {1,S} + +Allyl_S +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} CCJCHO -1 * C 1 {2,S} {3,S} {4,S} -2 CO 0 {1,S} {5,D} {6,S} -3 Cs 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,D} -6 H 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 CO 0 {1,S} {5,D} {6,S} +3 Cs 0 {1,S} +4 H 0 {1,S} +5 O 0 {2,D} +6 H 0 {2,S} + +C=CCJC=C +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} +3 Cd 0 {1,S} +4 H 0 {1,S} + +Sec_Propargyl +1 * C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 H 0 {1,S} Cs_T -1 * C 1 {2,S} {3,S} {4,S} -2 C 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} - -Tertalkyl -1 * C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -C2CJCOOH -1 * C 1 {2,S} {3,S} {4,S} -2 Cs 0 {1,S} {5,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 O 0 {2,S} {6,S} -6 O 0 {5,S} - -Benzyl_T -1 * C 1 {2,S} {3,S} {4,S} -2 Cb 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} - -Allyl_T -1 * C 1 {2,S} {3,S} {4,S} -2 Cd 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} - -Tert_Propargyl -1 * C 1 {2,S} {3,S} {4,S} -2 Ct 0 {1,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} + +Tertalkyl +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C2CJCOOH +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} {5,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 O 0 {2,S} {6,S} +6 O 0 {5,S} + +Benzyl_T +1 * C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} + +Allyl_T +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} + +C2CJCO +1 * C 1 {2,S} {3,S} {4,S} +2 CO 0 {1,S} {5,D} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 O 0 {2,D} +6 R 0 {2,S} C2CJCHO -1 * C 1 {2,S} {3,S} {4,S} -2 CO 0 {1,S} {5,D} {6,S} -3 Cs 0 {1,S} -4 Cs 0 {1,S} -5 O 0 {2,D} -6 H 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 CO 0 {1,S} {5,D} {6,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} +5 O 0 {2,D} +6 H 0 {2,S} + + +Tert_Propargyl +1 * C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Cs 0 {1,S} +4 Cs 0 {1,S} CsJO -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} -3 H 0 {1,S} -4 H 0 {1,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} CsJOH -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} CsJOC -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} CsJOCs -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} CsJOCH3 -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} {6,S} {7,S} {8,S} -6 H 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} {6,S} {7,S} {8,S} +6 H 0 {5,S} +7 H 0 {5,S} +8 H 0 {5,S} CsJOCC -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} {6,S} {7,S} {8,S} -6 C 0 {5,S} -7 H 0 {5,S} -8 H 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} {6,S} {7,S} {8,S} +6 C 0 {5,S} +7 H 0 {5,S} +8 H 0 {5,S} CsJOCC2 -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} {6,S} {7,S} {8,S} -6 C 0 {5,S} -7 C 0 {5,S} -8 H 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} {6,S} {7,S} {8,S} +6 C 0 {5,S} +7 C 0 {5,S} +8 H 0 {5,S} CsJOCC3 -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} {6,S} {7,S} {8,S} -6 C 0 {5,S} -7 C 0 {5,S} -8 C 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} {6,S} {7,S} {8,S} +6 C 0 {5,S} +7 C 0 {5,S} +8 C 0 {5,S} CsJOCds -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 {Cd,CO} 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 {Cd,CO} 0 {2,S} CsJOC(O) -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} {6,D} -6 O 0 {5,D} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} {6,D} +6 O 0 {5,D} CsJOC(O)H -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} {6,D} {7,S} -6 O 0 {5,D} -7 H 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} {6,D} {7,S} +6 O 0 {5,D} +7 H 0 {5,S} CsJOC(O)C -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} {6,D} {7,S} -6 O 0 {5,D} -7 C 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} {6,D} {7,S} +6 O 0 {5,D} +7 C 0 {5,S} CsJOO -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 O 0 {2,S} CsJOOH -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,S} {6,S} -6 H 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 O 0 {2,S} {6,S} +6 H 0 {5,S} CsJOOC -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 H 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,S} {6,S} -6 C 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 H 0 {1,S} +4 H 0 {1,S} +5 O 0 {2,S} {6,S} +6 C 0 {5,S} + CCsJO -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} -3 C 0 {1,S} -4 H 0 {1,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} +3 C 0 {1,S} +4 H 0 {1,S} CCsJOH -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 H 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 H 0 {1,S} +5 H 0 {2,S} CCsJOC -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} CCsJOCs -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 Cs 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 H 0 {1,S} +5 Cs 0 {2,S} CCsJOCds -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 {CO,Cd} 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 H 0 {1,S} +5 {CO,Cd} 0 {2,S} CCsJOC(O) -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} {6,D} -6 O 0 {5,D} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} {6,D} +6 O 0 {5,D} CCsJOC(O)H -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} {6,D} {7,S} -6 O 0 {5,D} -7 H 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} {6,D} {7,S} +6 O 0 {5,D} +7 H 0 {5,S} CCsJOC(O)C -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 C 0 {2,S} {6,D} {7,S} -6 O 0 {5,D} -7 C 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,S} {6,D} {7,S} +6 O 0 {5,D} +7 C 0 {5,S} CCsJOO -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 H 0 {1,S} +5 O 0 {2,S} CCsJOOH -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,S} {6,S} -6 H 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 H 0 {1,S} +5 O 0 {2,S} {6,S} +6 H 0 {5,S} CCsJOOC -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 H 0 {1,S} -5 O 0 {2,S} {6,S} -6 C 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 H 0 {1,S} +5 O 0 {2,S} {6,S} +6 C 0 {5,S} C2CsJO -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} -3 C 0 {1,S} -4 C 0 {1,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} C2CsJOH -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 H 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 H 0 {2,S} C2CsJOC -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 0 {2,S} C2CsJOCs -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 Cs 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 Cs 0 {2,S} C2CsJOCds -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 {Cd,CO} 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 {Cd,CO} 0 {2,S} C2CsJOC(O) -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 0 {2,S} {6,D} -6 O 0 {5,D} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 0 {2,S} {6,D} +6 O 0 {5,D} C2CsJOC(O)H -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 0 {2,S} {6,D} {7,S} -6 O 0 {5,D} -7 H 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 0 {2,S} {6,D} {7,S} +6 O 0 {5,D} +7 H 0 {5,S} C2CsJOC(O)C -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 C 0 {2,S} {6,D} {7,S} -6 O 0 {5,D} -7 C 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 0 {2,S} {6,D} {7,S} +6 O 0 {5,D} +7 C 0 {5,S} C2CsJOO -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 0 {2,S} C2CsJOOH -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} {6,S} -6 H 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 0 {2,S} {6,S} +6 H 0 {5,S} C2CsJOOC -1 * C 1 {2,S} {3,S} {4,S} -2 O 0 {1,S} {5,S} -3 C 0 {1,S} -4 C 0 {1,S} -5 O 0 {2,S} {6,S} -6 C 0 {5,S} +1 * C 1 {2,S} {3,S} {4,S} +2 O 0 {1,S} {5,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 O 0 {2,S} {6,S} +6 C 0 {5,S} + +CCsJOS +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 O 0 {1,S} +4 S 0 {1,S} + +CCsJOHSH +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 O 0 {1,S} {5,S} +4 S 0 {1,S} {6,S} +5 H 0 {3,S} +6 H 0 {4,S} CdsJ -1 * {Cd,CO} 1 +1 * {Cd,CO} 1 + +Cds_P +1 * C 1 {2,D} {3,S} +2 C 0 {1,D} +3 H 0 {1,S} + +Vin +1 * Cd 1 {2,D} {3,S} +2 Cd 0 {1,D} +3 H 0 {1,S} + +C=C=CJ +1 * C 1 {2,D} {3,S} +2 C 0 {1,D} {4,D} +3 H 0 {1,S} +4 C 0 {2,D} + +Cds_S +1 * C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} + +Vins +1 * C 1 {2,D} {3,S} +2 C 0 {1,D} +3 C 0 {1,S} + + +C=CJC=C +1 * C 1 {2,D} {3,S} +2 Cd 0 {1,D} +3 {Cd,CO} 0 {1,S} CdsJO -1 * C 1 {2,D} -2 O 0 {1,D} +1 * C 1 {2,D} +2 O 0 {1,D} HCdsJO -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 H 0 {1,S} +1 * C 1 {2,D} {3,S} +2 O 0 {1,D} +3 H 0 {1,S} CCJ=O -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 C 0 {1,S} +1 * C 1 {2,D} {3,S} +2 O 0 {1,D} +3 C 0 {1,S} CsCJ=O -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 Cs 0 {1,S} +1 * C 1 {2,D} {3,S} +2 O 0 {1,D} +3 Cs 0 {1,S} C=CCJ=O -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 Cd 0 {1,S} {4,D} -4 Cd 0 {3,D} +1 * C 1 {2,D} {3,S} +2 O 0 {1,D} +3 Cd 0 {1,S} {4,D} +4 Cd 0 {3,D} + (O)CJO -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} +1 * C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} (O)CJOH -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 H 0 {3,S} +1 * C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 H 0 {3,S} (O)CJOC -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} +1 * C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 C 0 {3,S} (O)CJOCH3 -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 H 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 * C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 C 0 {3,S} {5,S} {6,S} {7,S} +5 H 0 {4,S} +6 H 0 {4,S} +7 H 0 {4,S} (O)CJOCC -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} -6 H 0 {4,S} -7 H 0 {4,S} +1 * C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 C 0 {3,S} {5,S} {6,S} {7,S} +5 C 0 {4,S} +6 H 0 {4,S} +7 H 0 {4,S} (O)CJOCC2 -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} -6 C 0 {4,S} -7 H 0 {4,S} +1 * C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 C 0 {3,S} {5,S} {6,S} {7,S} +5 C 0 {4,S} +6 C 0 {4,S} +7 H 0 {4,S} (O)CJOCC3 -1 * C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} {7,S} -5 C 0 {4,S} -6 C 0 {4,S} -7 C 0 {4,S} - -Cds_P -1 * C 1 {2,D} {3,S} -2 C 0 {1,D} -3 H 0 {1,S} - -C=C=CJ -1 * C 1 {2,D} {3,S} -2 C 0 {1,D} {4,D} -3 H 0 {1,S} -4 C 0 {2,D} - -Cds_S -1 * C 1 {2,D} {3,S} -2 C 0 {1,D} -3 C 0 {1,S} - -C=CJC=C -1 * C 1 {2,D} {3,S} -2 Cd 0 {1,D} -3 {Cd,CO} 0 {1,S} +1 * C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 C 0 {3,S} {5,S} {6,S} {7,S} +5 C 0 {4,S} +6 C 0 {4,S} +7 C 0 {4,S} CtJ -1 * C 1 {2,T} -2 C 0 {1,T} +1 * C 1 {2,T} +2 C 0 {1,T} -Acetyl -1 * C 1 {2,T} -2 C 0 {1,T} {3,S} -3 H 0 {2,S} +Acetyl +1 * C 1 {2,T} +2 C 0 {1,T} {3,S} +3 H 0 {2,S} CbJ -1 * C 1 {2,B} {3,B} -2 C 0 {1,B} -3 C 0 {1,B} +1 * C 1 {2,B} {3,B} +2 C 0 {1,B} +3 C 0 {1,B} OJ -1 * O 1 +1 * O 1 HOJ -1 * O 1 {2,S} -2 H 0 {1,S} +1 * O 1 {2,S} +2 H 0 {1,S} COJ -1 * O 1 {2,S} -2 C 0 {1,S} +1 * O 1 {2,S} +2 C 0 {1,S} CsOJ -1 * O 1 {2,S} -2 Cs 0 {1,S} +1 * O 1 {2,S} +2 Cs 0 {1,S} H3COJ -1 * O 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} {5,S} -3 H 0 {2,S} -4 H 0 {2,S} -5 H 0 {2,S} +1 * O 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 H 0 {2,S} +4 H 0 {2,S} +5 H 0 {2,S} CdsOJ -1 * O 1 {2,S} -2 {Cd,CO} 0 {1,S} +1 * O 1 {2,S} +2 {Cd,CO} 0 {1,S} RC=COJ -1 * O 1 {2,S} -2 Cd 0 {1,S} +1 * O 1 {2,S} +2 Cd 0 {1,S} OJC=O -1 * O 1 {2,S} -2 CO 0 {1,S} +1 * O 1 {2,S} +2 CO 0 {1,S} + OOJ -1 * O 1 {2,S} -2 O 0 {1,S} +1 * O 1 {2,S} +2 O 0 {1,S} ROOJ -1 * O 1 {2,S} -2 O 0 {1,S} {3,S} -3 R!H 0 {2,S} - -C(=O)OOJ -1 * O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} +1 * O 1 {2,S} +2 O 0 {1,S} {3,S} +3 R!H 0 {2,S} C3COOJ -1 * O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} {6,S} -4 C 0 {3,S} -5 C 0 {3,S} -6 C 0 {3,S} +1 * O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 C 0 {3,S} +5 C 0 {3,S} +6 C 0 {3,S} -HOOJ -1 * O 1 {2,S} -2 O 0 {1,S} {3,S} -3 H 0 {2,S} +C(=O)OOJ +1 * O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -SiJ -1 * Si 1 -SJ -1 * S 1 +HOOJ +1 * O 1 {2,S} +2 O 0 {1,S} {3,S} +3 H 0 {2,S} RJ2 -1 * R {2S,2T} +1 * R 2 CJ2 -1 * C {2S,2T} +1 * C 2 CsJ2 -1 * Cs {2S,2T} +1 * Cs 2 CH2 -1 * C {2S,2T} {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 * C 2 {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} CH2_t -1 * C 2T {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 * C 2t {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} CH2_s -1 * C 2S {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} +1 * C 2s {2,S} {3,S} +2 H 0 {1,S} +3 H 0 {1,S} CsJ2_P -1 * C {2S,2T} {2,S} {3,S} -2 C 0 {1,S} -3 H 0 {1,S} +1 * C 2 {2,S} {3,S} +2 C 0 {1,S} +3 H 0 {1,S} CsCsJ2 -1 * C {2S,2T} {2,S} {3,S} -2 Cs 0 {1,S} -3 H 0 {1,S} +1 * C 2 {2,S} {3,S} +2 Cs 0 {1,S} +3 H 0 {1,S} CCJ2 -1 * C {2S,2T} {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 * C 2 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} CCJ2_t -1 * C 2T {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 * C 2t {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} CCJ2_s -1 * C 2S {2,S} {3,S} -2 Cs 0 {1,S} {4,S} {5,S} {6,S} -3 H 0 {1,S} -4 H 0 {2,S} -5 H 0 {2,S} -6 H 0 {2,S} +1 * C 2s {2,S} {3,S} +2 Cs 0 {1,S} {4,S} {5,S} {6,S} +3 H 0 {1,S} +4 H 0 {2,S} +5 H 0 {2,S} +6 H 0 {2,S} PhCH -1 * C {2S,2T} {2,S} {3,S} -2 Cb 0 {1,S} -3 H 0 {1,S} +1 * C 2 {2,S} {3,S} +2 Cb 0 {1,S} +3 H 0 {1,S} PhCH_t -1 * C 2T {2,S} {3,S} -2 Cb 0 {1,S} -3 H 0 {1,S} +1 * C 2t {2,S} {3,S} +2 Cb 0 {1,S} +3 H 0 {1,S} PhCH_s -1 * C 2S {2,S} {3,S} -2 Cb 0 {1,S} -3 H 0 {1,S} +1 * C 2s {2,S} {3,S} +2 Cb 0 {1,S} +3 H 0 {1,S} AllylJ2 -1 * C {2S,2T} {2,S} {3,S} -2 Cd 0 {1,S} -3 H 0 {1,S} +1 * C 2 {2,S} {3,S} +2 Cd 0 {1,S} +3 H 0 {1,S} AllylJ2_t -1 * C 2T {2,S} {3,S} -2 Cd 0 {1,S} -3 H 0 {1,S} +1 * C 2t {2,S} {3,S} +2 Cd 0 {1,S} +3 H 0 {1,S} + AllylJ2_s -1 * C 2S {2,S} {3,S} -2 Cd 0 {1,S} -3 H 0 {1,S} +1 * C 2s {2,S} {3,S} +2 Cd 0 {1,S} +3 H 0 {1,S} CsJ2_S -1 * C {2S,2T} {2,S} {3,S} -2 C 0 {1,S} -3 C 0 {1,S} +1 * C 2 {2,S} {3,S} +2 C 0 {1,S} +3 C 0 {1,S} CdJ2 -1 * {Cd,CO} {2S,2T} +1 * {Cd,CO} 2 CCdJ2 -1 * C {2S,2T} {2,D} -2 C 0 {1,D} +1 * C 2 {2,D} +2 C 0 {1,D} CCdJ2_t -1 * C 2T {2,D} -2 C 0 {1,D} +1 * C 2t {2,D} +2 C 0 {1,D} CCdJ2_s -1 * C 2S {2,D} -2 C 0 {1,D} +1 * C 2s {2,D} +2 C 0 {1,D} CO -1 * C {2S,2T} {2,D} -2 O 0 {1,D} +1 * C 2 {2,D} +2 O 0 {1,D} Oa -1 * O {2S,2T} +1 * O 2 Oa_t -1 * O 2T +1 * O 2t Oa_s -1 * O 2S - -SiJ2 -1 * Si {2S,2T} - -Sa -1 * S {2S,2T} +1 * O 2s RJ3 -1 * R 3 +1 * R 3 CJ3 -1 * C 3 +1 * C 3 + +SiJ +1 * Si 1 + +SiJ2 +1 * Si 2 SiJ3 -1 * Si 3 +1 * Si 3 + +// Radicals C and S, Aaron Vandeputte, August 3rd 2009 + +CsJ-S +1 * C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 R 0 {1,S} +4 R 0 {1,S} + +CsJ-SsHH +1 * C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 H 0 {1,S} +4 H 0 {1,S} + +CsJ-CSH +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CsSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CdSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 C 0 {2,D} + +CsJ-CtSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CbSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-C=SSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S} {5,D} +3 Ss 0 {1,S} +4 H 0 {1,S} +5 Sd 0 {2,D} + +CsJ-CCS +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cs 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCdSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cd 0 {1,S}, {5,D} +4 Ss 0 {1,S} +5 C 0 {3,D} + +CsJ-CsCtSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Ct 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsCbSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cb 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsC=SSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 Cd 0 {1,S} {5,D} +4 Ss 0 {1,S} +5 Sd 0 {3,D} + +CsJ-SS +1 * C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 R 0 {1,S} + +CsJ-SsSsH +1 * C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 H 0 {1,S} + +CsJ-CSS +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CsSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cs 0 {1,S} +3 S 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CdSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 C 0 {2,D} + +CsJ-CtSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Ct 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-CbSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cb 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CsJ-C=SSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Cd 0 {1,S}, {5,D} +3 Ss 0 {1,S} +4 Ss 0 {1,S} +5 Sd 0 {2,D} + +CsJ-SsSsSs +1 * C 1 {2,S} {3,S} {4,S} +2 Ss 0 {1,S} +3 Ss 0 {1,S} +4 Ss 0 {1,S} + +CdsJ-Ss +1 * Cd 1 {2,S}, {3,D} +2 Ss 0 {1,S} +3 C 0 {1,D} + +C=SJ +1 * Cd 1 {2,D} +2 Sd 0 {1,D} + +C=SJ-H +1 * Cd 1 {2,S} {3,D} +2 H 0 {1,S} +3 Sd 0 {1,D} + +C=SJ-C +1 * Cd 1 {2,S} {3,D} +2 C 0 {1,S} +3 Sd 0 {1,D} + +C=SJ-Cs +1 * Cd 1 {2,S} {3,D} +2 Cs 0 {1,S} +3 Sd 0 {1,D} + +C=SJ-Cd +1 * Cd 1 {2,S} {3,D} +2 Cd 0 {1,S} +3 Sd 0 {1,D} + +C=SJ-Ss +1 * Cd 1 {2,S} {3,D} +2 Ss 0 {1,S} +3 Sd 0 {1,D} -Radical -Union {RJ, RJ2, RJ3} +Sa +1 * S 2 + +SJ +1 * Ss 1 + +SJ-H +1 * Ss 1 {2,S} +2 H 0 {1,S} + +SJ-C +1 * Ss 1 {2,S} +2 C 0 {1,S} + +SJ-Cs +1 * Ss 1 {2,S} +2 Cs 0 {1,S} + +SJ-Cd +1 * Ss 1 {2,S} +2 Cd 0 {1,S}, {3,D} +3 C 0 {2,D} + +SJ-Ct +1 * Ss 1 {2,S} +2 Ct 0 {1,S} + +SJ-Cb +1 * Ss 1 {2,S} +2 Cb 0 {1,S} + +SJ-C=S +1 * Ss 1 {2,S} +2 Cd 0 {1,S} {3,D} +3 Sd 0 {2,D} + +SJ-CO +1 * Ss 1 {2,S} +2 C 0 {1,S} {3,D} +3 Od 0 {2,D} + +SJ-Ss +1 * Ss 1 {2,S} +2 Ss 0 {1,S} + +SJ-Ss-H +1 * Ss 1 {2,S} +2 Ss 0 {1,S} {3,S} +3 H 0 {2,S} + +SJ-Ss-Cs +1 * Ss 1 {2,S} +2 Ss 0 {1,S} {3,S} +3 C 0 {2,S} + +SJ-Ss-Ss +1 * Ss 1 {2,S} +2 Ss 0 {1,S} {3,S} +3 S 0 {2,S} + +CdJ2-Sd +1 * Cd 2 {2,D} +2 Sd 0 {1,D} + +CdJ2-Sd_s +1 * Cd 2s {2,D} +2 Sd 0 {1,D} + +CdJ2-Sd_t +1 * Cd 2t {2,D} +2 Sd 0 {1,D} + +SJ2 +1 * S 2 + +bicyclo[2.1.0]pent-2-ene-C1 +1 * C 1 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 Cs 0 {1,S} {2,S} +4 C 0 {2,S} {5,D} +5 Cd 0 {1,S} {4,D} + +bicyclo[2.1.0]pent-2-ene-C2 +1 C 0 {2,S} {3,S} {5,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {1,S} {2,S} +4 * C 1 {2,S} {5,D} +5 C 0 {1,S} {4,D} + +bicyclo[2.1.0]pent-2-ene-C5 +1 Cs 0 {2,S} {3,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} +3 * C 1 {1,S} {2,S} {6,S} +4 C 0 {2,S} {5,D} +5 C 0 {1,S} {4,D} +6 H 0 {3,S} + +bicyclo[2.1.1]hex-2-ene-C1 +1 * C 1 {3,S} {4,S} {6,S} +2 C 0 {3,S} {4,S} {5,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} +5 C 0 {2,S} {6,D} +6 Cd 0 {1,S} {5,D} + +bicyclo[2.1.1]hex-2-ene-C2 +1 C 0 {3,S} {4,S} {6,S} +2 C 0 {3,S} {4,S} {5,S} +3 C 0 {1,S} {2,S} +4 C 0 {1,S} {2,S} +5 * C 1 {2,S} {6,D} +6 C 0 {1,S} {5,D} + +bicyclo[2.1.1]hex-2-ene-C5 +1 Cs 0 {3,S} {4,S} {6,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 * C 1 {1,S} {2,S} {7,S} +4 C 0 {1,S} {2,S} +5 C 0 {2,S} {6,D} +6 C 0 {1,S} {5,D} +7 H 0 {3,S} + +tricyclo[2.1.1.0(1,4)]hex-2-ene-C2 +1 C 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {1,S} {2,S} +4 C 0 {1,S} {2,S} +5 * C 1 {2,S} {6,D} +6 C 0 {1,S} {5,D} + +tricyclo[2.1.1.0(1,4)]hex-2-ene-C5 +1 Cs 0 {2,S} {3,S} {4,S} {6,S} +2 Cs 0 {1,S} {3,S} {4,S} {5,S} +3 * C 1 {1,S} {2,S} {7,S} +4 C 0 {1,S} {2,S} +5 C 0 {2,S} {6,D} +6 C 0 {1,S} {5,D} +7 H 0 {3,S} + +bicyclo[2.2.0]hexa-2,5-diene-C1 +1 * C 1 {2,S} {3,S} {6,S} +2 Cs 0 {1,S} {4,S} {5,S} +3 Cd 0 {1,S} {4,D} +4 C 0 {2,S} {3,D} +5 C 0 {2,S} {6,D} +6 Cd 0 {1,S} {5,D} + +bicyclo[2.2.0]hexa-2,5-diene-C2 +1 C 0 {2,S} {3,S} {6,S} +2 C 0 {1,S} {4,S} {5,S} +3 * C 1 {1,S} {4,D} +4 C 0 {2,S} {3,D} +5 C 0 {2,S} {6,D} +6 C 0 {1,S} {5,D} + +bicyclo[2.2.0]hexa-1(4),2,5-triene-C2 +1 C 0 {2,D} {3,S} {6,S} +2 C 0 {1,D} {4,S} {5,S} +3 * C 1 {1,S} {4,D} +4 C 0 {2,S} {3,D} +5 C 0 {2,S} {6,D} +6 C 0 {1,S} {5,D} + +cyclobutadiene-C1 +1 * C 1 {2,D} {4,S} +2 Cd 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 Cd 0 {1,S} {3,D} + +bicyclo[1.1.1]pentane-C1 +1 * C 1 {3,S} {4,S} {5,S} +2 C 0 {3,S} {4,S} {5,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} +5 Cs 0 {1,S} {2,S} + +bicyclo[1.1.1]pentane-C2 +1 Cs 0 {3,S} {4,S} {5,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 * C 1 {1,S} {2,S} {6,S} +4 C 0 {1,S} {2,S} +5 C 0 {1,S} {2,S} +6 H 0 {3,S} + +tricyclo[1.1.1.0(1,3)]pentane-C2 +1 Cs 0 {2,S} {3,S} {4,S} {5,S} +2 Cs 0 {1,S} {3,S} {4,S} {5,S} +3 * C 1 {1,S} {2,S} {6,S} +4 C 0 {1,S} {2,S} +5 C 0 {1,S} {2,S} +6 H 0 {3,S} + +bicyclo[2.1.1]hexane-C1 +1 * C 1 {3,S} {4,S} {6,S} +2 C 0 {3,S} {4,S} {5,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} +5 C 0 {2,S} {6,S} +6 Cs 0 {1,S} {5,S} + +bicyclo[2.1.1]hexane-C2 +1 C 0 {3,S} {4,S} {6,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 C 0 {1,S} {2,S} +4 C 0 {1,S} {2,S} +5 * C 1 {2,S} {6,S} {7,S} +6 Cs 0 {1,S} {5,S} +7 H 0 {5,S} + +bicyclo[2.1.1]hexane-C5 +1 Cs 0 {3,S} {4,S} {6,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 * C 1 {1,S} {2,S} {7,S} +4 C 0 {1,S} {2,S} +5 C 0 {2,S} {6,S} +6 C 0 {1,S} {5,S} +7 H 0 {3,S} + +tricyclo[2.1.1.0(1,4)]hexane-C2 +1 C 0 {2,S} {3,S} {4,S} {6,S} +2 Cs 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {1,S} {2,S} +4 C 0 {1,S} {2,S} +5 * C 1 {2,S} {6,S} {7,S} +6 Cs 0 {1,S} {5,S} +7 H 0 {5,S} + +tricyclo[2.1.1.0(1,4)]hexane-C5 +1 Cs 0 {2,S} {3,S} {4,S} {6,S} +2 Cs 0 {1,S} {3,S} {4,S} {5,S} +3 * C 1 {1,S} {2,S} {7,S} +4 C 0 {1,S} {2,S} +5 C 0 {2,S} {6,S} +6 C 0 {1,S} {5,S} +7 H 0 {3,S} + +bicyclo[3.1.1]heptane-C1 +1 * C 1 {3,S} {4,S} {6,S} +2 C 0 {3,S} {4,S} {5,S} +3 Cs 0 {1,S} {2,S} +4 Cs 0 {1,S} {2,S} +5 C 0 {2,S} {7,S} +6 Cs 0 {1,S} {7,S} +7 C 0 {5,S} {6,S} + +bicyclo[3.1.1]heptane-C2 +1 C 0 {3,S} {4,S} {6,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 C 0 {1,S} {2,S} +4 C 0 {1,S} {2,S} +5 * C 1 {2,S} {7,S} {8,S} +6 C 0 {1,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 H 0 {5,S} + +bicyclo[3.1.1]heptane-C3 +1 C 0 {3,S} {4,S} {6,S} +2 C 0 {3,S} {4,S} {5,S} +3 C 0 {1,S} {2,S} +4 C 0 {1,S} {2,S} +5 Cs 0 {2,S} {7,S} +6 Cs 0 {1,S} {7,S} +7 * C 1 {5,S} {6,S} {8,S} +8 H 0 {7,S} + +bicyclo[3.1.1]heptane-C6 +1 Cs 0 {3,S} {4,S} {6,S} +2 Cs 0 {3,S} {4,S} {5,S} +3 * C 1 {1,S} {2,S} {8,S} +4 C 0 {1,S} {2,S} +5 C 0 {2,S} {7,S} +6 C 0 {1,S} {7,S} +7 C 0 {5,S} {6,S} +8 H 0 {3,S} + +tricyclo[3.1.1.0(1,5)]heptane-C2 +1 C 0 {2,S} {3,S} {4,S} {6,S} +2 Cs 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {1,S} {2,S} +4 C 0 {1,S} {2,S} +5 * C 1 {2,S} {7,S} {8,S} +6 C 0 {1,S} {7,S} +7 Cs 0 {5,S} {6,S} +8 H 0 {5,S} + +tricyclo[3.1.1.0(1,5)]heptane-C3 +1 C 0 {2,S} {3,S} {4,S} {6,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {1,S} {2,S} +4 C 0 {1,S} {2,S} +5 Cs 0 {2,S} {7,S} +6 Cs 0 {1,S} {7,S} +7 * C 1 {5,S} {6,S} {8,S} +8 H 0 {7,S} + +tricyclo[3.1.1.0(1,5)]heptane-C6 +1 Cs 0 {2,S} {3,S} {4,S} {6,S} +2 Cs 0 {1,S} {3,S} {4,S} {5,S} +3 * C 1 {1,S} {2,S} {8,S} +4 C 0 {1,S} {2,S} +5 C 0 {2,S} {7,S} +6 C 0 {1,S} {7,S} +7 C 0 {5,S} {6,S} +8 H 0 {3,S} + +tricyclo[2.2.1.0(1,4)]heptane-C2 +1 C 0 {2,S} {3,S} {5,S} {7,S} +2 Cs 0 {1,S} {3,S} {4,S} {6,S} +3 C 0 {1,S} {2,S} +4 * C 1 {2,S} {5,S} {8,S} +5 Cs 0 {1,S} {4,S} +6 C 0 {2,S} {7,S} +7 C 0 {1,S} {6,S} +8 H 0 {4,S} + +tricyclo[2.2.1.0(1,4)]heptane-C7 +1 Cs 0 {2,S} {3,S} {5,S} {7,S} +2 Cs 0 {1,S} {3,S} {4,S} {6,S} +3 * C 1 {1,S} {2,S} {8,S} +4 C 0 {2,S} {5,S} +5 C 0 {1,S} {4,S} +6 C 0 {2,S} {7,S} +7 C 0 {1,S} {6,S} +8 H 0 {3,S} + +bicyclo[2.2.2]octane-C1 +1 * C 1 {3,S} {6,S} {8,S} +2 C 0 {4,S} {5,S} {7,S} +3 Cs 0 {1,S} {4,S} +4 C 0 {2,S} {3,S} +5 C 0 {2,S} {6,S} +6 Cs 0 {1,S} {5,S} +7 C 0 {2,S} {8,S} +8 Cs 0 {1,S} {7,S} + +bicyclo[2.2.2]octane-C2 +1 Cs 0 {3,S} {6,S} {8,S} +2 C 0 {4,S} {5,S} {7,S} +3 * C 1 {1,S} {4,S} {9,S} +4 Cs 0 {2,S} {3,S} +5 C 0 {2,S} {6,S} +6 C 0 {1,S} {5,S} +7 C 0 {2,S} {8,S} +8 C 0 {1,S} {7,S} +9 H 0 {3,S} + +tricyclo[2.2.2.0(1,4)]octane-C2 +1 C 0 {2,S} {4,S} {6,S} {8,S} +2 Cs 0 {1,S} {3,S} {5,S} {7,S} +3 * C 1 {2,S} {4,S} {9,S} +4 Cs 0 {1,S} {3,S} +5 C 0 {2,S} {6,S} +6 C 0 {1,S} {5,S} +7 C 0 {2,S} {8,S} +8 C 0 {1,S} {7,S} +9 H 0 {3,S} + +cyclopentane +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 {1,S} {8,S} {9,S} {10,S} +4 H 0 {1,S} +5 C 0 {2,S} {8,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 C 0 {3,S} {5,S} +9 H 0 {3,S} +10 H 0 {3,S} +cyclohexane +1 * C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} {5,S} {6,S} {7,S} +3 C 0 {1,S} {8,S} {9,S} {10,S} +4 H 0 {1,S} +5 C 0 {2,S} {11,S} +6 H 0 {2,S} +7 H 0 {2,S} +8 C 0 {3,S} {11,S} +9 H 0 {3,S} +10 H 0 {3,S} +11 C 0 {8,S} {5,S} diff --git a/output/RMG_database/thermo_groups/Radical_Library.txt b/output/RMG_database/thermo_groups/Radical_Library.txt index d1671e0c42..eef184c8ca 100644 --- a/output/RMG_database/thermo_groups/Radical_Library.txt +++ b/output/RMG_database/thermo_groups/Radical_Library.txt @@ -1,144 +1,276 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Radical Corrections library -// -//////////////////////////////////////////////////////////////////////////////// +////////////////////////////////////////////////////////////////////////////////////////////////// +// Group Library +// +// Jan 09, 2004 by Joanna Yu +// Apr 09, 2004 Modified by Hsi-Wu Wong (#) +// +// References +// -- CHEN & BOZZELLI C.-J. Chen, J.W. Bozzelli, J. Phys. Chem. A, 1999, 103, 9731-9769 +// -- ERWIN et al. Erwin et al., J. Am. Chem. Soc. 1990, 112, 5750-5759 +// -- JANOSCHEK & ROSSI R. Janoschek, M.J. Rossi, Int. J. Chem. Kinet., 2002, 34, 550-560 +// -- KIM et al. G.-S. Kim, T.L. Nguyen, A.M. Mebel, S.H. Lin, M.T. Nguyen, J. Phys. Chem. A, 2003, 107, 1788-1796 +// -- LAY et al. T.H. Lay, J.W. Bozzelli, A.M. Dean, E.R. Ritter, J. Phys. Chem., 1995, 99, 14514-14527 +// -- NGUYEN et al. T.L. Nguyen, G.-S. Kim, A.M. Mebel, M.T. Nguyen, Chem. Phys. Lett., 2001, 349, 571-577 +// -- PUTSMA et al. J.C. Putsma, J.J. Nash, J.A. Paulino, R.R. Squires, J. Am. Chem. Soc. 1997, 119, 4686-4697 +// -- SCHALLEY et al. C.A. Schalley et al., Eur. J. Org. Chem. 1998, 987-1009 +// -- SUMATHI & GREEN R. Sumathi, W.H. Green Jr., Phys. Chem. Chem. Phys., 2003, 5, 3402-3417 +// -- TSANG W. Tsang, Heats of Formation of Organic Free Radicals by Kinetic Methods in +// Energetics of Organic Free Radicals, J.A.M. Simoes, A. Greenberg, J.F. Liebman, +// eds., Blackie Academic and Professional, London, 1996, 22-58 +// -- WIJAYA et al. C. D. Wijaya, C. D., R. Sumathi, W.H. Green Jr., J. Phys. Chem. A, 2003, 107, 4908-4920 +////////////////////////////////////////////////////////////////////////////////////////////////// + + +//# Group H S Cp300 Cp400 Cp500 Cp600 Cp800 Cp1000 Cp1500 Note +0 Radical RJ +1 RJ CJ +2 CJ CsJ +3 CsJ Cs_P +4 CH3 104.81 0.52 0.71 0.34 -0.33 -1.07 -2.43 -3.54 -5.43 0.1 0 0 Calculated in relation to methane from NIST values +5 Cs_P 101.1 2.61 -0.77 -1.36 -1.91 -2.40 -3.16 -3.74 -4.66 0 0 0 Generic primary radical. (CHEN & BOZZELLI) # +6 CsCsJ Cs_P +7 CCJ 101.1 2.61 -0.65 -1.21 -1.75 -2.24 -3.02 -3.63 -3.63 0.2 0 0 LAY et al. +8 RCCJ 101.1 2.61 -0.77 -1.36 -1.91 -2.4 -3.16 -3.74 -4.66 0.2 0 0 LAY et al. CHEN & BOZZELLI # +9 Isobutyl 101.1 2.91 -0.54 -1.26 -1.92 -2.46 -3.27 -3.84 -3.84 0 0 0 LAY et al. +10 Neopentyl 101.1 3.03 -0.59 -1.32 -2.05 -2.65 -3.5 -4.06 -4.87 0 0 0 LAY et al. CHEN & BOZZELLI # +11 CJCOOH 103.26 3.54 -0.25 -0.76 -1.34 -1.91 -2.87 -3.60 -4.69 0 0 0 WIJAYA et al. +12 Benzyl_P 88.5 -4.74 0.75 0.6 0.13 -0.42 -1.41 -2.18 -2.18 0.1 0 0 LAY et al. +13 Allyl_P 88.2 -2.56 -0.62 -0.56 -0.78 -1.12 -1.84 -2.46 -3.49 0 0 0 LAY et al. CHEN & BOZZELLI # +14 C=CC=CCJ 80 -1.55 -1.83 -1.86 -1.98 -1.99 -2.3 -2.5 -2.5 0 0 0 LAY et al. -0 Radical RJ -1 RJ CJ -2 CJ CsJ -3 CsJ Cs_P -4 CH3 104.81 0.52 0.71 0.34 -0.33 -1.07 -2.43 -3.54 -5.43 0.1 0 0 Calculated in relation to methane from NIST values -5 Cs_P 101.1 2.61 -0.77 -1.36 -1.91 -2.4 -3.16 -3.74 -4.66 0 0 0 Generic primary radical. (CHEN & BOZZELLI) # -6 CsCsJ Cs_P -7 CCJ 101.1 2.61 -0.65 -1.21 -1.75 -2.24 -3.02 -3.63 -3.63 0.2 0 0 LAY et al. -8 RCCJ 101.1 2.61 -0.77 -1.36 -1.91 -2.4 -3.16 -3.74 -4.66 0.2 0 0 LAY et al. CHEN & BOZZELLI # -9 Isobutyl 101.1 2.91 -0.54 -1.26 -1.92 -2.46 -3.27 -3.84 -3.84 0 0 0 LAY et al. -10 Neopentyl 101.1 3.03 -0.59 -1.32 -2.05 -2.65 -3.5 -4.06 -4.87 0 0 0 LAY et al. CHEN & BOZZELLI # -11 CJCOOH 103.26 3.54 -0.25 -0.76 -1.34 -1.91 -2.87 -3.6 -4.69 0 0 0 WIJAYA et al. -12 Benzyl_P 88.5 -4.74 0.75 0.6 0.13 -0.42 -1.41 -2.18 -2.18 0.1 0 0 LAY et al. -13 Allyl_P 88.2 -2.56 -0.62 -0.56 -0.78 -1.12 -1.84 -2.46 -3.49 0 0 0 LAY et al. CHEN & BOZZELLI # -14 C=CC=CCJ 80 -1.55 -1.83 -1.86 -1.98 -1.99 -2.3 -2.5 -2.5 0 0 0 LAY et al. -15 CTCC=CCJ 81 -3.55 -1.09 -1.62 -2.01 -2.63 -3.07 -3.48 -3.48 0 0 0 LAY et al. -16 C2JC=O 94.4 -1.16 0.32 0.19 -0.15 -0.57 -1.43 -2.22 -3.67 0 0 0 CHEN & BOZZELLI -17 Propargyl 89.4 -0.51 -0.84 -1.17 -1.56 -1.95 -2.7 -3.31 -5.31 0 0 0 LAY et al. CHEN & BOZZELLI # -18 Cs_S 98.45 4.44 -1.5 -2.33 -3.1 -3.39 -3.75 -4.45 -5.2 0 0 0 Generic secondary radical. (CHEN & BOZZELLI) # -19 (Cs)2CsJ Cs_S -20 CCJC 98.45 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 LAY et al. CHEN & BOZZELLI # -21 RCCJC 98.45 5.13 -1.54 -2.77 -3.49 -3.9 -4.35 -4.64 -4.64 0 0 0 LAY et al. -22 RCCJCC 98.45 4.9 -1.71 -3.14 -3.92 -4.33 -4.71 -4.92 -4.92 0 0 0 LAY et al. -23 CCJCOOH 99.98 4.79 -0.65 -1.4 -2 -2.5 -3.27 -3.84 -4.73 0 0 0 WIJAYA et al. -24 Benzyl_S 85.9 -5.04 0.87 0.09 -0.63 -1.21 -2.07 -2.69 -2.69 0 0 0 LAY et al. -25 Allyl_S 85.6 -3.81 -1.54 -1.82 -2.08 -2.32 -2.75 -3.14 -3.85 0 0 0 LAY et al. CHEN & BOZZELLI # -26 CCJCHO 91.9 -2.37 -1.36 -1.57 -1.73 -1.89 -2.66 -3.11 -3.5 0 0 0 CHEN & BOZZELLI # -27 C=CCJC=C 76 -4.05 -2.13 -1.96 -1.88 -1.89 -2.2 -2.6 -2.6 0 0 0 LAY et al. -28 Sec_Propargyl 87 -0.45 -0.59 -1.2 -1.75 -2.19 -2.91 -3.49 -3.49 0 0 0 LAY et al. -29 Cs_T Tertalkyl -30 Tertalkyl 96.5 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 LAY et al. CHEN & BOZZELLI # -31 C2CJCOOH 97.2 7.31 -3.54 -4.16 -4.44 -4.58 -4.74 -4.88 -5.23 0 0 0 WIJAYA et al. -32 Benzyl_T 83.8 -5.34 0.27 -0.78 -1.54 -2.06 -2.74 -3.19 -3.19 0 0 0 LAY et al. -33 Allyl_T 83.4 -3.69 -1.79 -2.38 -2.74 -2.97 -3.28 -3.55 -3.55 0 0 0 LAY et al. -34 C2CJCHO 89.8 -1.71 0.62 -0.2 -1.23 -1.82 -2.87 -3.47 -3.47 0 0 0 CHEN & BOZZELLI #. Value for Cp1500 taken as equal to Cp1000 -35 Tert_Propargyl 84.5 1.48 -0.04 -1.01 -1.74 -2.41 -3.19 -3.65 -3.65 0 0 0 LAY et al. -36 CsJO CsJOH -37 CsJOH 96.51 0.09 0.25 0.18 -0.26 -0.83 -1.95 -2.85 -4.22 0 0 0 SUMATHI & GREEN -38 CsJOC CsJOCs -39 CsJOCs CsJOCH3 -40 CsJOCH3 97 0.78 -0.16 -0.4 -0.82 -1.33 -2.32 -3.13 -4.37 0 0 0 SUMATHI & GREEN # -41 CsJOCC 96.83 1.41 -1.01 -1.22 -1.4 -1.71 -3.5 -3.24 -4.42 0 0 0 Calculated from data in SUMATHI & GREEN. Values might have large error bars. -42 CsJOCC2 96.16 -0.59 0.95 0.75 0.23 -0.43 -1.71 -2.72 -4.19 0 0 0 SUMATHI & GREEN -43 CsJOCC3 95.75 0.27 0.08 -0.09 -0.52 -1.06 -2.11 -2.96 -4.27 0 0 0 SUMATHI & GREEN -44 CsJOCds CsJOC(O) -45 CsJOC(O) 100.7 -0.18 0.91 0.89 0.42 -0.21 -1.5 -2.62 -4.43 0 0 0 SUMATHI & GREEN -46 CsJOC(O)H 100.88 -0.18 0.95 0.97 0.53 -0.12 -1.54 -2.76 -4.53 0 0 0 SUMATHI & GREEN -47 CsJOC(O)C 100.48 -0.17 0.88 0.81 0.31 -0.3 -1.45 -2.47 -4.33 0 0 0 SUMATHI & GREEN -48 CsJOO 98.5 -1.57 -0.18 -0.42 -0.79 -1.2 -1.99 -2.63 -3.65 0 0 0 SUMATHI & GREEN -49 CsJOOH 98.91 -1.52 -0.06 -0.35 -0.76 -1.19 -1.99 -2.64 -3.68 0 0 0 SUMATHI & GREEN -50 CsJOOC 98.34 -1.62 -0.31 -0.48 -0.82 -1.22 -1.99 -2.62 -3.63 0 0 0 SUMATHI & GREEN -51 CCsJO CCsJOC -52 CCsJOH 95.39 0.92 0.65 -0.01 -0.75 -1.43 -2.52 -3.31 -4.47 0 0 0 SUMATHI & GREEN -53 CCsJOC CCsJOCs -54 CCsJOCs 95.41 0.33 0.82 0.53 -0.11 -0.86 -2.2 -3.18 -4.51 0 0 0 SUMATHI & GREEN -55 CCsJOCds CCsJOC(O) -56 CCsJOC(O) 98.7 0.98 1.16 0.78 0.05 -0.73 -2.13 -3.24 -4.9 0 0 0 SUMATHI & GREEN -57 CCsJOC(O)H 98.87 0.98 1.2 0.88 0.16 -0.67 -2.22 -3.43 -5 0 0 0 SUMATHI & GREEN -58 CCsJOO 96.9 0.76 -0.48 -1.15 -1.68 -2.11 -2.77 -3.26 -4.02 0 0 0 SUMATHI & GREEN -59 CCsJOOH 97.19 0.77 -0.39 -1.08 -1.64 -2.08 -2.75 -3.26 -4.03 0 0 0 SUMATHI & GREEN -60 CCsJOOC 96.64 0.74 -0.58 -1.21 -1.73 -2.15 -2.8 -3.27 -4.01 0 0 0 SUMATHI & GREEN -61 C2CsJO C2CsJOC -62 C2CsJOH 94.5 2.17 0.31 -0.66 -1.54 -2.23 -3.17 -3.8 -4.72 0 0 0 SUMATHI & GREEN -63 C2CsJOC C2CsJOCs -64 C2CsJOCs 95.5 3.71 0.09 -1.37 -2.49 -3.26 -4.15 -4.63 -5.23 0 0 0 SUMATHI & GREEN -65 C2CsJOCds C2CsJOC(O) -66 C2CsJOC(O) 100.1 4.77 -0.04 -1.34 -2.3 -2.99 -3.99 -4.77 -5.98 0 0 0 SUMATHI & GREEN -67 C2CsJOC(O)H 99.97 4.88 -0.03 -1.28 -2.28 -3.1 -4.35 -5.19 -6.06 0 0 0 SUMATHI & GREEN -68 C2CsJOC(O)C 100.25 4.66 -0.04 -1.4 -2.32 -2.89 -3.62 -4.36 -5.9 0 0 0 SUMATHI & GREEN -69 C2CsJOO 96.7 2.22 -0.89 -2.09 -2.81 -3.24 -3.69 -3.97 -4.43 0 0 0 SUMATHI & GREEN -70 C2CsJOOH 96.74 2.37 -1.01 -2.17 -2.87 -3.3 -3.77 -4.05 -4.49 0 0 0 SUMATHI & GREEN -71 C2CsJOOC 96.58 2.08 -0.78 -2.02 -2.75 -3.18 -3.62 -3.88 -4.37 0 0 0 SUMATHI & GREEN -72 CdsJ Cds_P -74 Cds_P 111.2 1.39 -0.19 -0.75 -1.36 -1.92 -2.82 -3.49 -4.53 0 0 0 LAY et al. CHEN & BOZZELLI # -75 C=C=CJ 89 1.29 -0.45 -1.05 -1.64 -2.15 -2.98 -3.6 -3.6 0 0 0 LAY et al. -77 Cds_S 109 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 LAY et al. CHEN & BOZZELLI # -78 C=CJC=C 99.8 0.71 0.19 -0.76 -1.51 -2.01 -2.7 -3.17 -3.17 0 0 0 LAY et al. -79 CdsJO CCJ=O -80 HCdsJO 88.45 -0.01 -0.19 -0.65 -1.19 -1.73 -2.63 -3.32 -4.42 0 0 0 Calculated in relation to formaldehyde from NIST values -81 CCJ=O CsCJ=O -82 CsCJ=O 89 1.12 -0.83 -1.43 -1.96 -2.42 -3.16 -3.73 -4.64 0 0 0 CHEN & BOZZELLI # -83 C=CCJ=O 83 -1.39 -0.19 -0.85 -1.59 -2.21 -3.21 -3.89 -4.61 0 0 0 CHEN & BOZZELLI # -84 (O)CJO (O)CJOC -85 (O)CJOH 100.75 0.78 0.02 -0.66 -1.4 -2.12 -3.41 -4.44 -5.79 0 0 0 SUMATHI & GREEN # -86 (O)CJOC 98.99 0.72 0.45 -0.27 -1.19 -2.1 -3.63 -4.69 -5.8 0 0 0 SUMATHI & GREEN (Hf assigned value of (O)CJOCH(CH3)2) -87 (O)CJOCH3 100.1 0.72 0.51 -0.11 -0.94 -1.8 -3.34 -4.48 -5.79 0 0 0 SUMATHI & GREEN -88 (O)CJOCC 99.49 0.55 0.45 -0.13 -0.98 -1.86 -3.43 -4.56 -5.79 0 0 0 SUMATHI & GREEN (values from (O)CJOCH2CH3) -89 (O)CJOCC2 98.99 0.82 0.74 -0.06 -1.04 -2.01 -3.6 -4.66 -5.77 0 0 0 SUMATHI & GREEN (values from (O)CJOCH(CH3)2) -90 (O)CJOCC3 97.98 0.76 0.11 -0.79 -1.8 -2.73 -4.17 -5.06 -5.87 0 0 0 SUMATHI & GREEN (values from (O)CJOC(CH3)3) -91 CtJ Acetyl -92 Acetyl 132.7 2.11 -0.51 -1.56 -2.27 -2.78 -3.47 -3.97 -3.97 0 0 0 LAY et al. -93 CbJ 113 1.48 -0.41 -1.18 -1.93 -2.69 -3.75 -4.48 -5.24 0 0 0 BDE from TSANG, S and Cp from THERM -94 OJ COJ -95 HOJ 119.22 -2.6 -0.87 -1.1 -1.36 -1.62 -2.11 -2.53 -3.38 0 0 0 Calculated from NIST values for H2O, OH and H -96 CsOJ 104.06 -1.46 -0.98 -1.3 -1.61 -1.89 -2.38 -2.8 -3.59 0 0 0 CHEN & BOZZELLI(ROJ) -97 H3COJ 104.27 0.51 -1.11 -1.29 -1.62 -1.97 -2.59 -3.07 -3.84 0 0 0 Enthalpy HBI calculated from NIST values, entropy and Cp from B3LYP/6-31G* for CH3OH, CH3O and H -98 CdsOJ RC=COJ -99 RC=COJ 88 -1.11 -1.34 -1.99 -2.48 -2.79 -3.13 -3.33 -3.79 0 0 0 CHEN & BOZZELLI -100 OJC=O 104 0.79 -1.31 -1.87 -2.32 -2.69 -3.28 -3.74 -4.56 0 0 0 CHEN & BOZZELLI -101 OOJ ROOJ -102 ROOJ 88.2 0.22 -2.05 -2.84 -3.55 -4.09 -4.72 -4.97 -5.08 0 0 0 CHEN & BOZZELLI -103 C3COOJ 85.3 0.22 -2.05 -2.84 -3.55 -4.09 -4.72 -4.97 -5.08 0 0 0 CHEN & BOZZELLI -104 C(=O)OOJ 98.33 0.22 -2.05 -2.84 -3.55 -4.09 -4.72 -4.97 -5.08 0 0 0 HBI for enthalpy from CHEN & BOZZELLI. Cp and S values taken from ROOJ -105 HOOJ 85.13 -0.92 -1.99 -2.68 -3.07 -3.3 -3.55 -3.66 -3.9 0 0 0 Calculated from NIST values for H2O2, O2H and H -106 RJ2 CJ2 -107 CJ2 CsJ2 -108 CsJ2 CH2 -109 CH2 CH2_t -110 CH2_t 214.44 -1.73 -0.27 -1.08 -2.14 -3.23 -5.18 -6.74 -9.47 0 0 0 Calculated for methylene in relation to methane from NIST values -111 CH2_s 223.7 -1.73 -0.27 -1.08 -2.14 -3.23 -5.18 -6.74 -9.47 0 0 0 BDE JANOSCHEK & ROSSI. S and Cp from CH2_t. -112 CsJ2_P CsCsJ2 -113 CsCsJ2 CCJ2 -114 CCJ2 CCJ2_t -115 CCJ2_t 211.3 0 -0.81 -1.74 -2.69 -3.61 -5.18 -6.42 -8.36 0 0 0 BDE and Cp calculated from data in KIM et al. -116 CCJ2_s CCJ2_t -117 PhCH PhCH_t -118 PhCH_t 195 0 0 0 0 0 0 0 0 0 0 0 BDE from PUTSMA et al. -119 PhCH_s 205.8 0 0 0 0 0 0 0 0 0 0 0 BDE from NGUYEN et al. -120 AllylJ2 AllylJ2_t -121 AllylJ2_t 192.8 0 0 0 0 0 0 0 0 0 0 0 BDE from PUTSMA et al. -122 AllylJ2_s AllylJ2_t -123 CsJ2_S CsJ2_P -124 CdJ2 CCdJ2 -125 CCdJ2 CCdJ2_s -126 CCdJ2_t CCdJ2_s -127 CCdJ2_s 190.7 0 0 0 0 0 0 0 0 0 0 0 BDE from ERWIN et al. -128 CO 103.73 -6.47 -1.5 -2.38 -3.32 -4.24 -5.75 -6.88 -8.59 0 0 0 Value for carbon monoxide calculated in relation to formaldehyde from NIST values -129 Oa Oa_t -130 Oa_t 221.55 -8.02 -2.8 -3.05 -3.33 -3.62 -4.24 -4.86 -6.28 0 0 0 Calculated for atomic oxygen in relation to water from NIST values -131 Oa_s 266.9 -8.02 -2.8 -3.05 -3.33 -3.62 -4.24 -4.86 -6.28 0 0 0 BDE from SCHALLEY et al. S and Cp values taken from Oa_t -132 RJ3 CJ3 -133 CJ3 316.19 -5.7 -1.57 -2.73 -4.11 -5.5 -7.92 -9.85 -12.95 0 0 0 Calculated for methylidyene in relation to methane from NIST values -134 SiJ CJ -135 COJ CsOJ -135 SiJ2 CJ2 -136 SiJ3 CJ3 -137 SJ OJ -138 Sa Oa +15 CTCC=CCJ 81 -3.55 -1.09 -1.62 -2.01 -2.63 -3.07 -3.48 -3.48 0 0 0 LAY et al. +16 C2JC=O 94.4 -1.16 0.32 0.19 -0.15 -0.57 -1.43 -2.22 -3.67 0 0 0 CHEN & BOZZELLI +17 Propargyl 89.4 -0.51 -0.84 -1.17 -1.56 -1.95 -2.7 -3.31 -5.31 0 0 0 LAY et al. CHEN & BOZZELLI # +18 Cs_S 98.45 4.44 -1.50 -2.33 -3.10 -3.39 -3.75 -4.45 -5.20 0 0 0 Generic secondary radical. (CHEN & BOZZELLI) # +19 (Cs)2CsJ Cs_S +20 CCJC 98.45 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 LAY et al. CHEN & BOZZELLI # +21 RCCJC 98.45 5.13 -1.54 -2.77 -3.49 -3.9 -4.35 -4.64 -4.64 0 0 0 LAY et al. +22 RCCJCC 98.45 4.9 -1.71 -3.14 -3.92 -4.33 -4.71 -4.92 -4.92 0 0 0 LAY et al. +23 CCJCOOH 99.98 4.79 -0.65 -1.40 -2.00 -2.50 -3.27 -3.84 -4.73 0 0 0 WIJAYA et al. +24 Benzyl_S 85.9 -5.04 0.87 0.09 -0.63 -1.21 -2.07 -2.69 -2.69 0 0 0 LAY et al. +25 Allyl_S 85.6 -3.81 -1.54 -1.82 -2.08 -2.32 -2.75 -3.14 -3.85 0 0 0 LAY et al. CHEN & BOZZELLI # +27 C=CCJC=C 76 -4.05 -2.13 -1.96 -1.88 -1.89 -2.2 -2.6 -2.6 0 0 0 LAY et al. +28 Sec_Propargyl 87 -0.45 -0.59 -1.2 -1.75 -2.19 -2.91 -3.49 -3.49 0 0 0 LAY et al. +29 Cs_T Tertalkyl +30 Tertalkyl 96.5 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 LAY et al. CHEN & BOZZELLI # +31 C2CJCOOH 97.20 7.31 -3.54 -4.16 -4.44 -4.58 -4.74 -4.88 -5.23 0 0 0 WIJAYA et al. +32 Benzyl_T 83.8 -5.34 0.27 -0.78 -1.54 -2.06 -2.74 -3.19 -3.19 0 0 0 LAY et al. +33 Allyl_T 83.4 -3.69 -1.79 -2.38 -2.74 -2.97 -3.28 -3.55 -3.55 0 0 0 LAY et al. +501 C2CJCO C2CJCHO +34 C2CJCHO 89.8 -1.71 0.62 -0.2 -1.23 -1.82 -2.87 -3.47 -3.47 0 0 0 CHEN & BOZZELLI #. Value for Cp1500 taken as equal to Cp1000 +35 Tert_Propargyl 84.5 1.48 -0.04 -1.01 -1.74 -2.41 -3.19 -3.65 -3.65 0 0 0 LAY et al. +36 CsJO CsJOH +37 CsJOH 96.51 0.09 0.25 0.18 -0.26 -0.83 -1.95 -2.85 -4.22 0 0 0 SUMATHI & GREEN +38 CsJOC CsJOCs +39 CsJOCs CsJOCH3 +40 CsJOCH3 97 0.78 -0.16 -0.4 -0.82 -1.33 -2.32 -3.13 -4.37 0 0 0 SUMATHI & GREEN # +41 CsJOCC 96.83 1.41 -1.01 -1.22 -1.4 -1.71 -3.5 -3.24 -4.42 0 0 0 Calculated from data in SUMATHI & GREEN. Values might have large error bars. +42 CsJOCC2 96.16 -0.59 0.95 0.75 0.23 -0.43 -1.71 -2.72 -4.19 0 0 0 SUMATHI & GREEN +43 CsJOCC3 95.75 0.27 0.08 -0.09 -0.52 -1.06 -2.11 -2.96 -4.27 0 0 0 SUMATHI & GREEN +44 CsJOCds CsJOC(O) +45 CsJOC(O) 100.7 -0.18 0.91 0.89 0.42 -0.21 -1.5 -2.62 -4.43 0 0 0 SUMATHI & GREEN +46 CsJOC(O)H 100.88 -0.18 0.95 0.97 0.53 -0.12 -1.54 -2.76 -4.53 0 0 0 SUMATHI & GREEN +47 CsJOC(O)C 100.48 -0.17 0.88 0.81 0.31 -0.3 -1.45 -2.47 -4.33 0 0 0 SUMATHI & GREEN +48 CsJOO 98.5 -1.57 -0.18 -0.42 -0.79 -1.2 -1.99 -2.63 -3.65 0 0 0 SUMATHI & GREEN +49 CsJOOH 98.91 -1.52 -0.06 -0.35 -0.76 -1.19 -1.99 -2.64 -3.68 0 0 0 SUMATHI & GREEN +50 CsJOOC 98.34 -1.62 -0.31 -0.48 -0.82 -1.22 -1.99 -2.62 -3.63 0 0 0 SUMATHI & GREEN +51 CCsJO CCsJOC +52 CCsJOH 95.39 0.92 0.65 -0.01 -0.75 -1.43 -2.52 -3.31 -4.47 0 0 0 SUMATHI & GREEN +53 CCsJOC CCsJOCs +54 CCsJOCs 95.41 0.33 0.82 0.53 -0.11 -0.86 -2.2 -3.18 -4.51 0 0 0 SUMATHI & GREEN +55 CCsJOCds CCsJOC(O) +56 CCsJOC(O) 98.7 0.98 1.16 0.78 0.05 -0.73 -2.13 -3.24 -4.9 0 0 0 SUMATHI & GREEN +57 CCsJOC(O)H 98.87 0.98 1.2 0.88 0.16 -0.67 -2.22 -3.43 -5 0 0 0 SUMATHI & GREEN +58 CCsJOO 96.9 0.76 -0.48 -1.15 -1.68 -2.11 -2.77 -3.26 -4.02 0 0 0 SUMATHI & GREEN +59 CCsJOOH 97.19 0.77 -0.39 -1.08 -1.64 -2.08 -2.75 -3.26 -4.03 0 0 0 SUMATHI & GREEN +60 CCsJOOC 96.64 0.74 -0.58 -1.21 -1.73 -2.15 -2.8 -3.27 -4.01 0 0 0 SUMATHI & GREEN +61 C2CsJO C2CsJOC +62 C2CsJOH 94.5 2.17 0.31 -0.66 -1.54 -2.23 -3.17 -3.8 -4.72 0 0 0 SUMATHI & GREEN +63 C2CsJOC C2CsJOCs +64 C2CsJOCs 95.5 3.71 0.09 -1.37 -2.49 -3.26 -4.15 -4.63 -5.23 0 0 0 SUMATHI & GREEN +65 C2CsJOCds C2CsJOC(O) +66 C2CsJOC(O) 100.1 4.77 -0.04 -1.34 -2.3 -2.99 -3.99 -4.77 -5.98 0 0 0 SUMATHI & GREEN +67 C2CsJOC(O)H 99.97 4.88 -0.03 -1.28 -2.28 -3.1 -4.35 -5.19 -6.06 0 0 0 SUMATHI & GREEN +68 C2CsJOC(O)C 100.25 4.66 -0.04 -1.4 -2.32 -2.89 -3.62 -4.36 -5.9 0 0 0 SUMATHI & GREEN +69 C2CsJOO 96.7 2.22 -0.89 -2.09 -2.81 -3.24 -3.69 -3.97 -4.43 0 0 0 SUMATHI & GREEN +70 C2CsJOOH 96.74 2.37 -1.01 -2.17 -2.87 -3.3 -3.77 -4.05 -4.49 0 0 0 SUMATHI & GREEN +71 C2CsJOOC 96.58 2.08 -0.78 -2.02 -2.75 -3.18 -3.62 -3.88 -4.37 0 0 0 SUMATHI & GREEN +72 CdsJ Cds_P +//73 Cds_P Vin +74 Cds_P 111.2 1.39 -0.19 -0.75 -1.36 -1.92 -2.82 -3.49 -4.53 0 0 0 LAY et al. CHEN & BOZZELLI # +75 C=C=CJ 89 1.29 -0.45 -1.05 -1.64 -2.15 -2.98 -3.6 -3.6 0 0 0 LAY et al. +//76 Cds_S Vins +77 Cds_S 109 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 LAY et al. CHEN & BOZZELLI # +78 C=CJC=C 99.8 0.71 0.19 -0.76 -1.51 -2.01 -2.7 -3.17 -3.17 0 0 0 LAY et al. +79 CdsJO CCJ=O +80 HCdsJO 88.45 -0.01 -0.19 -0.65 -1.19 -1.73 -2.63 -3.32 -4.42 0 0 0 Calculated in relation to formaldehyde from NIST values +81 CCJ=O CsCJ=O +82 CsCJ=O 89 1.12 -0.83 -1.43 -1.96 -2.42 -3.16 -3.73 -4.64 0 0 0 CHEN & BOZZELLI # +83 C=CCJ=O 83 -1.39 -0.19 -0.85 -1.59 -2.21 -3.21 -3.89 -4.61 0 0 0 CHEN & BOZZELLI # +84 (O)CJO (O)CJOC +85 (O)CJOH 100.75 0.78 0.02 -0.66 -1.4 -2.12 -3.41 -4.44 -5.79 0 0 0 SUMATHI & GREEN # +86 (O)CJOC 98.99 0.72 0.45 -0.27 -1.19 -2.1 -3.63 -4.69 -5.8 0 0 0 SUMATHI & GREEN (Hf assigned value of (O)CJOCH(CH3)2) +87 (O)CJOCH3 100.1 0.72 0.51 -0.11 -0.94 -1.8 -3.34 -4.48 -5.79 0 0 0 SUMATHI & GREEN +88 (O)CJOCC 99.49 0.55 0.45 -0.13 -0.98 -1.86 -3.43 -4.56 -5.79 0 0 0 SUMATHI & GREEN (values from (O)CJOCH2CH3) +89 (O)CJOCC2 98.99 0.82 0.74 -0.06 -1.04 -2.01 -3.6 -4.66 -5.77 0 0 0 SUMATHI & GREEN (values from (O)CJOCH(CH3)2) +90 (O)CJOCC3 97.98 0.76 0.11 -0.79 -1.8 -2.73 -4.17 -5.06 -5.87 0 0 0 SUMATHI & GREEN (values from (O)CJOC(CH3)3) +91 CtJ Acetyl +92 Acetyl 132.7 2.11 -0.51 -1.56 -2.27 -2.78 -3.47 -3.97 -3.97 0 0 0 LAY et al. +93 CbJ 113 1.48 -0.41 -1.18 -1.93 -2.69 -3.75 -4.48 -5.24 0 0 0 BDE from TSANG, S and Cp from THERM +94 OJ COJ +95 HOJ 119.22 -2.6 -0.87 -1.1 -1.36 -1.62 -2.11 -2.53 -3.38 0 0 0 Calculated from NIST values for H2O, OH and H +135 COJ CsOJ +96 CsOJ 104.06 -1.46 -0.98 -1.3 -1.61 -1.89 -2.38 -2.8 -3.59 0 0 0 CHEN & BOZZELLI(ROJ) +97 H3COJ 104.27 0.51 -1.11 -1.29 -1.62 -1.97 -2.59 -3.07 -3.84 0 0 0 Enthalpy HBI calculated from NIST values, entropy and Cp from B3LYP/6-31G* for CH3OH, CH3O and H +98 CdsOJ RC=COJ +99 RC=COJ 88 -1.11 -1.34 -1.99 -2.48 -2.79 -3.13 -3.33 -3.79 0 0 0 CHEN & BOZZELLI +100 OJC=O 104 0.79 -1.31 -1.87 -2.32 -2.69 -3.28 -3.74 -4.56 0 0 0 CHEN & BOZZELLI +101 OOJ ROOJ +102 ROOJ 88.2 0.22 -2.05 -2.84 -3.55 -4.09 -4.72 -4.97 -5.08 0 0 0 CHEN & BOZZELLI +103 C3COOJ 85.3 0.22 -2.05 -2.84 -3.55 -4.09 -4.72 -4.97 -5.08 0 0 0 CHEN & BOZZELLI +104 C(=O)OOJ 98.33 0.22 -2.05 -2.84 -3.55 -4.09 -4.72 -4.97 -5.08 0 0 0 HBI for enthalpy from CHEN & BOZZELLI. Cp and S values taken from ROOJ +105 HOOJ 85.13 -0.92 -1.99 -2.68 -3.07 -3.3 -3.55 -3.66 -3.9 0 0 0 Calculated from NIST values for H2O2, O2H and H +106 RJ2 CJ2 +107 CJ2 CsJ2 +108 CsJ2 CH2 +109 CH2 CH2_t +110 CH2_t 214.44 -1.73 -0.27 -1.08 -2.14 -3.23 -5.18 -6.74 -9.47 0 0 0 Calculated for methylene in relation to methane from NIST values +111 CH2_s 223.7 -1.73 -0.27 -1.08 -2.14 -3.23 -5.18 -6.74 -9.47 0 0 0 BDE JANOSCHEK & ROSSI. S and Cp from CH2_t. +112 CsJ2_P CsCsJ2 +113 CsCsJ2 CCJ2 +114 CCJ2 CCJ2_t +115 CCJ2_t 211.3 0 -0.81 -1.74 -2.69 -3.61 -5.18 -6.42 -8.36 0 0 0 BDE and Cp calculated from data in KIM et al. +116 CCJ2_s CCJ2_t +117 PhCH PhCH_t +118 PhCH_t 195 0 0 0 0 0 0 0 0 0 0 0 BDE from PUTSMA et al. +119 PhCH_s 205.8 0 0 0 0 0 0 0 0 0 0 0 BDE from NGUYEN et al. +120 AllylJ2 AllylJ2_t +121 AllylJ2_t 192.8 0 0 0 0 0 0 0 0 0 0 0 BDE from PUTSMA et al. +122 AllylJ2_s AllylJ2_t +123 CsJ2_S CsJ2_P +124 CdJ2 CCdJ2 +125 CCdJ2 CCdJ2_s +126 CCdJ2_t CCdJ2_s +127 CCdJ2_s 190.7 0 0 0 0 0 0 0 0 0 0 0 BDE from ERWIN et al. +128 CO 103.73 -6.47 -1.5 -2.38 -3.32 -4.24 -5.75 -6.88 -8.59 0 0 0 Value for carbon monoxide calculated in relation to formaldehyde from NIST values +129 Oa Oa_t +130 Oa_t 221.55 -8.02 -2.8 -3.05 -3.33 -3.62 -4.24 -4.86 -6.28 0 0 0 Calculated for atomic oxygen in relation to water from NIST values +131 Oa_s 266.9 -8.02 -2.8 -3.05 -3.33 -3.62 -4.24 -4.86 -6.28 0 0 0 BDE from SCHALLEY et al. S and Cp values taken from Oa_t +132 RJ3 CJ3 +133 CJ3 316.19 -5.7 -1.57 -2.73 -4.11 -5.5 -7.92 -9.85 -12.95 0 0 0 Calculated for methylidyene in relation to methane from NIST values +134 SiJ CJ +135 SiJ2 CJ2 +136 SiJ3 CJ3 +137 SJ OJ +138 Sa Oa +139 bridgehead_norbornyl 107.42 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 P.M. Nunes, S.G. Estacio, G.T. Lopes, B.J. Costa Cabral, R.M. Borges dos Santos, J.A. Martinho Simoes, CH Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study, Organic Letters, 10 (2008) 1613-1616. S, Cp copied from TertAlkyl entry +140 7-norbornyl 98.8 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 P.M. Nunes, S.G. Estacio, G.T. Lopes, B.J. Costa Cabral, R.M. Borges dos Santos, J.A. Martinho Simoes, CH Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study, Organic Letters, 10 (2008) 1613-1616. S, Cp copied from CCJC entry +141 2-norbornyl 105.02 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 P.M. Nunes, S.G. Estacio, G.T. Lopes, B.J. Costa Cabral, R.M. Borges dos Santos, J.A. Martinho Simoes, CH Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study, Organic Letters, 10 (2008) 1613-1616. S, Cp copied from CCJC entry +142 cyclopropane 106 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 D.F. McMillen, D.M. Golden, HYDROCARBON BOND-DISSOCIATION ENERGIES, Annual Review of Physical Chemistry, 33 (1982) 493-532.. S, Cp copied from CCJC entry +143 cyclobutane 96.9 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Tian, Z.; Fattahi, A.; Lis, L.; Kass, S. R., "Cycloalkane and Cycloalkene C-H Bond Dissociation Energies," J. Am. Chem. Soc. 2006, 128, 17087-17092, DOI: 10.1021/ja065348u. S, Cp copied from CCJC entry +144 cyclopropenyl-vinyl 106.7 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Fattahi, A.; McCarthy, R. E.; Ahmad, M. R.; Kass, S. R., "Why Does Cyclopropene Have the Acidity of an Acetylene but the Bond Energy of Methane?," J. Am. Chem. Soc. 2003, 125, 11746-11750, DOI: 10.1021/ja035725s. S, Cp copied from Cds_S +145 cyclopropenyl-allyl 90.6 -4.05 -2.13 -1.96 -1.88 -1.89 -2.2 -2.6 -2.6 0 0 0 DeFrees, D. J.; McIver, R. T., Jr.; Hehre, W. J., "Heats of Formation of Gaseous Free Radicals via Ion Cyclotron Double Resonance Spectroscopy," J. Am. Chem. Soc. 1980, 102, 3334-3338, DOI: 10.1021/ja00530a005 S, Cp copied from C=CCJC=C +146 cyclobutene-vinyl 112.5 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Tian, Z.; Fattahi, A.; Lis, L.; Kass, S. R., "Cycloalkane and Cycloalkene C-H Bond Dissociation Energies," J. Am. Chem. Soc. 2006, 128, 17087-17092, DOI: 10.1021/ja065348u S, Cp copied from Cds_S +147 cyclobutene-allyl 91.2 -3.81 -1.54 -1.82 -2.08 -2.32 -2.75 -3.14 -3.85 0 0 0 Tian, Z.; Fattahi, A.; Lis, L.; Kass, S. R., "Cycloalkane and Cycloalkene C-H Bond Dissociation Energies," J. Am. Chem. Soc. 2006, 128, 17087-17092, DOI: 10.1021/ja065348u S, Cp copied from Allyl_S +148 cyclopentene-allyl 82.3 -3.81 -1.54 -1.82 -2.08 -2.32 -2.75 -3.14 -3.85 0 0 0 Furuyama, S.; Golden, D. M.; Benson, S. W., "Kinetic Study of the Gas-Phase Reaction c-C5H8+I2 c-C5H6+2HI. Heat of Formation and the Stabilization Energy of the Cyclopentenyl Radical,"Int. J. Chem. Kinet. 1970, 2, 93-99. S, Cp copied from Allyl_S +149 cyclohexene-allyl 85 -3.81 -1.54 -1.82 -2.08 -2.32 -2.75 -3.14 -3.85 0 0 0 Alfassi, Z. B.; Feldman, L., "The Kinetics of Radiation-Induced Hydrogen Abstraction by Trichloromethyl Radicals in the Liquid Phase: Cyclohexene," Int. J. Chem. Kinet. 1981, 13, 771-783. S, Cp copied from Allyl_S +150 cycloheptane 92.5 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +151 spiro[2.2]pentane-secondary 107.3 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +152 bicyclo[1.1.0]butane-secondary 101.1 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +153 bicyclo[2.1.0]pentane-secondary-C4 99.7 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +154 bicyclo[2.1.0]pentane-secondary-C3 105.9 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +155 bicyclo[3.1.0]hexane-C5-2 93.6 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +156 bicyclo[3.1.0]hexane-C5-3 94.1 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +157 bicyclo[3.1.0]hexane-C3 108.3 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +158 bicyclo[2.2.0]hexane-secondary 98.6 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +159 bicyclo[3.2.0]heptane-C5-2 97.9 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +160 bicyclo[3.2.0]heptane-C5-3 99.5 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +161 bicyclo[3.2.0]heptane-C5-6 99 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +162 bicyclo[1.1.0]butane-tertiary 113.8 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +163 bicyclo[2.1.0]pentane-tertiary 110.2 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +164 bicyclo[3.1.0]hexane-tertiary 108.6 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +165 bicyclo[2.2.0]hexane-tertiary 104 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +166 bicyclo[3.2.0]heptane-tertiary 102.6 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +167 bicyclo[4.1.0]heptane-tertiary 105.4 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +168 octahydro-pentalene-tertiary 95.7 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +169 bicyclo[4.2.0]octane-tertiary 97 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +170 bicyclo[4.1.0]heptane-C6-2 94.7 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +171 bicyclo[4.1.0]heptane-C6-3 97.6 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +172 bicyclo[4.1.0]heptane-C3-7 108.1 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +173 octahydro-pentalene-C5-2 97.8 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +174 octahydro-pentalene-C5-3 98.1 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +175 bicyclo[4.2.0]octane-C6-2 96.7 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +176 bicyclo[4.2.0]octane-C6-3 99 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +177 bicyclo[4.2.0]octane-C4-7 100.7 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +178 cyclopentene-vinyl 113.7 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S +179 cyclopentene-4 96.7 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Allyl_S +180 1,3-cyclopentadiene-vinyl-1 116.9 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S +181 1,3-cyclopentadiene-vinyl-2 116.2 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S +182 1,3-cyclopentadiene-allyl 82.6 -3.81 -1.54 -1.82 -2.08 -2.32 -2.75 -3.14 -3.85 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S +183 bicyclo[2.1.0]pent-2-ene-C1 112.1 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +184 bicyclo[2.1.0]pent-2-ene-C2 109.8 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S +185 bicyclo[2.1.0]pent-2-ene-C5 106.9 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +186 bicyclo[2.1.1]hex-2-ene-C1 110.1 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +187 bicyclo[2.1.1]hex-2-ene-C2 115.9 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S +188 bicyclo[2.1.1]hex-2-ene-C5 104.8 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +189 tricyclo[2.1.1.0(1,4)]hex-2-ene-C2 108.6 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S +190 tricyclo[2.1.1.0(1,4)]hex-2-ene-C5 105.2 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +191 bicyclo[2.2.0]hexa-2,5-diene-C1 102.8 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +192 bicyclo[2.2.0]hexa-2,5-diene-C2 111.6 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S +193 bicyclo[2.2.0]hexa-1(4),2,5-triene-C2 102.9 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S +194 cyclobutadiene-C1 104.6 1.81 -0.34 -1.21 -1.94 -2.52 -3.34 -3.91 -4.76 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S +195 bicyclo[1.1.1]pentane-C1 106.2 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +196 bicyclo[1.1.1]pentane-C2 106.5 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +197 tricyclo[1.1.1.0(1,3)]pentane-C2 111.5 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +198 bicyclo[2.1.1]hexane-C1 108.9 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +199 bicyclo[2.1.1]hexane-C2 100.8 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +200 bicyclo[2.1.1]hexane-C5 105.4 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +201 tricyclo[2.1.1.0(1,4)]hexane-C2 100.1 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +202 tricyclo[2.1.1.0(1,4)]hexane-C5 103.4 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +203 bicyclo[3.1.1]heptane-C1 103.6 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +204 bicyclo[3.1.1]heptane-C2 97.6 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +205 bicyclo[3.1.1]heptane-C3 97.3 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +206 bicyclo[3.1.1]heptane-C6 103 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +207 tricyclo[3.1.1.0(1,5)]heptane-C2 98.5 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +208 tricyclo[3.1.1.0(1,5)]heptane-C3 97.7 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +209 tricyclo[3.1.1.0(1,5)]heptane-C6 100 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +210 tricyclo[2.2.1.0(1,4)]heptane-C2 96.8 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +211 tricyclo[2.2.1.0(1,4)]heptane-C7 106.7 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +212 bicyclo[2.2.2]octane-C1 101.9 5.24 -0.78 -2.48 -3.55 -4.15 -4.75 -5.02 -5.39 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry +213 bicyclo[2.2.2]octane-C2 97.8 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +214 tricyclo[2.2.2.0(1,4)]octane-C2 99.3 4.51 -1.3 -2.36 -3.02 -3.44 -3.98 -4.36 -4.99 0.2 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry +215 cyclopentane 96.4 4.9 -1.71 -3.14 -3.92 -4.33 -4.71 -4.92 -4.92 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from RCCJCC entry +216 cyclohexane 95.5 4.9 -1.71 -3.14 -3.92 -4.33 -4.71 -4.92 -4.92 0 0 0 Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from RCCJCC entry + +235 SJ-H 91.82 -4.62 -1.20 -1.52 -1.84 -2.17 -2.73 -3.20 -3.95 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +236 SJ-Cs 86.98 -2.77 -2.94 -2.78 -2.72 -2.78 -3.07 -3.41 -4.04 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +237 SJ-Cd 79.29 -1.79 -2.29 -2.56 -2.72 -2.87 -3.19 -3.52 -4.13 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +238 SJ-Ct 77.56 -4.60 -1.18 -2.05 -2.66 -3.12 -3.76 -4.24 -4.99 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +239 SJ-Cb 81.36 -3.66 -1.92 -2.10 -2.30 -2.51 -2.93 -3.32 -3.96 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +240 SJ-C=S 80.07 -0.70 -2.93 -3.56 -3.88 -4.08 -4.41 -4.74 -5.25 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +241 SJ-Ss-H 73.97 -2.53 -1.93 -2.70 -3.26 -3.67 -4.24 -4.59 -5.00 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +242 SJ-Ss-Cs 71.05 -1.70 -2.95 -3.43 -3.78 -4.06 -4.47 -4.74 -5.03 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +243 SJ-Ss-Ss 72.74 0.60 -3.63 -4.32 -4.84 -5.26 -5.82 -6.07 -5.99 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +244 CsJ-SsHH 95.34 1.18 -0.07 -0.32 -0.73 -1.22 -2.18 -2.99 -4.27 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +245 CsJ-CsSsH 92.87 1.91 -0.25 -0.79 -1.36 -1.90 -2.82 -3.53 -4.64 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +246 CsJ-CdSsH 81.92 0.66 -3.21 -2.77 -2.39 -2.24 -2.39 -2.74 -3.56 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +247 CsJ-CtSsH 83.48 -0.16 0.26 -0.02 -0.47 -0.97 -1.95 -2.77 -4.12 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +248 CsJ-CbSsH 84.88 -0.98 -0.32 -0.38 -0.65 -1.01 -1.75 -2.40 -3.57 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +249 CsJ-C=SSsH 71.51 -3.81 -3.75 -2.93 -2.07 -1.54 -1.20 -1.31 -2.01 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +250 CsJ-SsSsH 90.16 1.31 -4.52 -4.00 -3.64 -3.53 -3.68 -4.00 -4.72 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +251 CsJ-CsCsSs 92.32 3.87 -0.72 -2.04 -2.88 -3.40 -3.99 -4.36 -4.96 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +252 CsJ-CsCdSs 80.07 2.53 -4.00 -4.74 -4.81 -4.59 -4.17 -3.99 -4.12 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +253 CsJ-CsCtSs 81.17 3.05 -0.99 -1.64 -2.18 -2.62 -3.30 -3.82 -4.65 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +254 CsJ-CsCbSs 84.10 0.96 -1.99 -2.26 -2.53 -2.75 -3.12 -3.49 -4.43 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +255 CsJ-CsC=SSs 69.17 -1.97 -3.86 -3.83 -3.41 -2.93 -2.28 -2.07 -2.36 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +256 CsJ-CsSsSs 89.98 5.50 -3.36 -4.00 -4.17 -4.24 -4.37 -4.55 -5.00 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +257 CdsJ-Ss 104.73 0.37 0.16 -0.48 -1.16 -1.76 -2.68 -3.35 -4.45 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +258 C=SJ-H 92.39 -0.14 -0.31 -0.88 -1.47 -1.99 -2.85 -3.49 -4.52 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +259 C=SJ-Cs 91.94 0.65 -1.20 -1.80 -2.25 -2.63 -3.24 -3.74 -4.64 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010 +260 C=SJ-Cd 77.87 0.48 -1.21 -1.76 -2.24 -2.65 -3.30 -3.81 -4.67 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +261 CdJ2-Sd_s 143.53 -6.23 -1.97 -2.97 -3.85 -4.60 -5.82 -6.79 -8.44 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +262 CdJ2-Sd_t 238.75 -3.31 -1.42 -2.30 -3.22 -4.04 -5.42 -6.50 -8.29 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +263 SJ2 176.42 -12.02 -3.19 -3.52 -3.89 -4.30 -5.12 -5.86 -7.14 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +264 CCsJOS CCsJOHSH +265 CCsJOHSH 92.10 1.95 -1.38 -1.32 -1.19 -1.14 -1.39 -1.94 -3.40 0 0 0 CAC CBS-QB3 1d-hr +266 SJ-CO 89.86 -0.30 -2.33 -2.82 -3.2 -3.55 -4.16 -4.61 -5.12 0 0 0 CBS-QB3 CAC diff --git a/output/RMG_database/thermo_groups/Radical_Tree.txt b/output/RMG_database/thermo_groups/Radical_Tree.txt index cb157525a1..d509a055fc 100644 --- a/output/RMG_database/thermo_groups/Radical_Tree.txt +++ b/output/RMG_database/thermo_groups/Radical_Tree.txt @@ -1,145 +1,321 @@ -//////////////////////////////////////////////////////////////////////////////// +///////////////////////////////////////////////////////////////////// +// Radical Tree +// +// Joanna Yu +// Jan 09, 2004 // -// Radical Corrections tree +// March 21, 2003: Added bi- and tri-radicals +// August 12, 2003: Differentiated between singlet or triplet +// August 27, 2003: Added values for oxygenated groups (Sumathi & +// Green and Chen & Bozzelli) +///////////////////////////////////////////////////////////////////// + + +////////////////////////////////////////////////////////////////// +//Thermo Nomenclature // -//////////////////////////////////////////////////////////////////////////////// - -L1: Radical - L2: RJ - L3: CJ - L4: CsJ - L5: CH3 - L5: Cs_P - L6: CsCsJ - L7: CJCOOH - L7: CCJ - L7: RCCJ - L7: Isobutyl - L7: Neopentyl - L6: Benzyl_P - L6: Allyl_P - L7: C=CC=CCJ - L7: CTCC=CCJ - L6: Propargyl - L6: C2JC=O - L5: Cs_S - L6: (Cs)2CsJ - L7: CCJCOOH - L7: CCJC - L7: RCCJC - L7: RCCJCC - L6: Benzyl_S - L6: Allyl_S - L6: C=CCJC=C - L6: Sec_Propargyl - L6: CCJCHO - L5: Cs_T - L6: Tertalkyl - L7: C2CJCOOH - L6: Benzyl_T - L6: Allyl_T - L6: Tert_Propargyl - L6: C2CJCHO - L5: CsJO - L6: CsJOH - L6: CsJOC - L7: CsJOCs - L8: CsJOCH3 - L8: CsJOCC - L8: CsJOCC2 - L8: CsJOCC3 - L7: CsJOCds - L8: CsJOC(O) - L9: CsJOC(O)H - L9: CsJOC(O)C - L6: CsJOO - L7: CsJOOH - L7: CsJOOC - L5: CCsJO - L6: CCsJOH - L6: CCsJOC - L7: CCsJOCs - L7: CCsJOCds - L8: CCsJOC(O) - L9: CCsJOC(O)H - L9: CCsJOC(O)C - L6: CCsJOO - L7: CCsJOOH - L7: CCsJOOC - L5: C2CsJO - L6: C2CsJOH - L6: C2CsJOC - L7: C2CsJOCs - L7: C2CsJOCds - L8: C2CsJOC(O) - L9: C2CsJOC(O)H - L9: C2CsJOC(O)C - L6: C2CsJOO - L7: C2CsJOOH - L7: C2CsJOOC - L4: CdsJ - L5: CdsJO - L6: HCdsJO - L6: CCJ=O - L7: CsCJ=O - L7: C=CCJ=O - L6: (O)CJO - L7: (O)CJOH - L7: (O)CJOC - L8: (O)CJOCH3 - L8: (O)CJOCC - L8: (O)CJOCC2 - L8: (O)CJOCC3 - L5: Cds_P - L6: C=C=CJ - L5: Cds_S - L6: C=CJC=C - L4: CtJ - L5: Acetyl - L4: CbJ - L3: OJ - L4: HOJ - L4: COJ - L5: CsOJ - L6: H3COJ - L5: CdsOJ - L6: RC=COJ - L6: OJC=O - L4: OOJ - L5: ROOJ - L6: C(=O)OOJ - L6: C3COOJ - L5: HOOJ - L3: SiJ - L3: SJ - L2: RJ2 - L3: CJ2 - L4: CsJ2 - L5: CH2 - L6: CH2_t - L6: CH2_s - L5: CsJ2_P - L6: CsCsJ2 - L7: CCJ2 - L8: CCJ2_t - L8: CCJ2_s - L6: PhCH - L7: PhCH_t - L7: PhCH_s - L6: AllylJ2 - L7: AllylJ2_t - L7: AllylJ2_s - L5: CsJ2_S - L4: CdJ2 - L5: CCdJ2 - L6: CCdJ2_t - L6: CCdJ2_s - L5: CO - L3: Oa - L4: Oa_t - L4: Oa_s - L3: SiJ2 - L3: Sa - L2: RJ3 - L3: CJ3 - L3: SiJ3 +//C Carbon atom, bonds are still not defined +//Ct Carbon atom with one triple bond and one single bond +//Cs Carbon atom with four single bonds +//Cd Carbon atom with one double bond and the rest not defined +//Cdd Carbon atom with two double bonds +//Cds Carbon atom with one double bond and two single bonds +//Cb Carbon atom belonging to a benzene ring +//Cbf Carbon atom belonging to a fused benzene ring +//H Hydrogen atom +//Os Oxygen atom with two single bonds +//Od Oxygen atom with one double bond +////////////////////////////////////////////////////////////////// + +L0: Radical + +L1: RJ + L2: CJ // any carbon radical + L3: CsJ // originally sp3 central carbon + L4: CH3 // methyl readical + L4: Cs_P // primary radical + L5: CsCsJ + L6: CCJ + L6: RCCJ + L6: Isobutyl + L6: Neopentyl + L6: CJCOOH + L5: Benzyl_P + L5: Allyl_P + L6: C=CC=CCJ + L6: CTCC=CCJ + L5: C2JC=O + L5: Propargyl + + L4: Cs_S // secondary radical + L5: (Cs)2CsJ + L6: CCJC + L6: RCCJC + L6: RCCJCC + L7: cyclopentane + L7: cyclohexane + L6: CCJCOOH + L6: 7-norbornyl + L6: 2-norbornyl + L6: cyclopropane + L6: cyclobutane + L6: cycloheptane + L6: spiro[2.2]pentane-secondary + L6: bicyclo[1.1.0]butane-secondary + L6: bicyclo[2.1.0]pentane-secondary-C4 + L6: bicyclo[2.1.0]pentane-secondary-C3 + L6: bicyclo[3.1.0]hexane-C5-2 + L6: bicyclo[3.1.0]hexane-C5-3 + L6: bicyclo[3.1.0]hexane-C3 + L6: bicyclo[2.2.0]hexane-secondary + L6: bicyclo[3.2.0]heptane-C5-2 + L6: bicyclo[3.2.0]heptane-C5-3 + L6: bicyclo[3.2.0]heptane-C5-6 + L6: bicyclo[4.1.0]heptane-C6-2 + L6: bicyclo[4.1.0]heptane-C6-3 + L6: bicyclo[4.1.0]heptane-C3-7 + L6: bicyclo[4.1.0]heptane-C6-2 + L6: bicyclo[4.1.0]heptane-C6-3 + L6: bicyclo[4.1.0]heptane-C3-7 + L6: octahydro-pentalene-C5-2 + L6: octahydro-pentalene-C5-3 + L6: bicyclo[4.2.0]octane-C6-2 + L6: bicyclo[4.2.0]octane-C6-3 + L6: bicyclo[4.2.0]octane-C4-7 + L6: cyclopentene-4 + L6: bicyclo[2.1.0]pent-2-ene-C5 + L6: bicyclo[2.1.1]hex-2-ene-C5 + L6: tricyclo[2.1.1.0(1,4)]hex-2-ene-C5 + L6: bicyclo[1.1.1]pentane-C2 + L6: tricyclo[1.1.1.0(1,3)]pentane-C2 + L6: bicyclo[2.1.1]hexane-C2 + L6: bicyclo[2.1.1]hexane-C5 + L6: tricyclo[2.1.1.0(1,4)]hexane-C2 + L6: tricyclo[2.1.1.0(1,4)]hexane-C5 + L6: bicyclo[3.1.1]heptane-C2 + L6: bicyclo[3.1.1]heptane-C3 + L6: bicyclo[3.1.1]heptane-C6 + L6: tricyclo[3.1.1.0(1,5)]heptane-C2 + L6: tricyclo[3.1.1.0(1,5)]heptane-C3 + L6: tricyclo[3.1.1.0(1,5)]heptane-C6 + L6: tricyclo[2.2.1.0(1,4)]heptane-C2 + L6: tricyclo[2.2.1.0(1,4)]heptane-C7 + L6: bicyclo[2.2.2]octane-C2 + L6: tricyclo[2.2.2.0(1,4)]octane-C2 + L5: Benzyl_S + L5: Allyl_S + L6: cyclobutene-allyl + L6: cyclopentene-allyl + L6: cyclohexene-allyl + + L5: CCJCHO + L5: C=CCJC=C + L6: cyclopropenyl-allyl + L6: 1,3-cyclopentadiene-allyl + L5: Sec_Propargyl + L4: Cs_T // tertiary radical + L5: Tertalkyl + L6: C2CJCOOH + L6: bridgehead_norbornyl + L6: bicyclo[1.1.0]butane-tertiary + L6: bicyclo[2.1.0]pentane-tertiary + L6: bicyclo[3.1.0]hexane-tertiary + L6: bicyclo[2.2.0]hexane-tertiary + L6: bicyclo[3.2.0]heptane-tertiary + L6: bicyclo[4.1.0]heptane-tertiary + L6: octahydro-pentalene-tertiary + L6: bicyclo[4.2.0]octane-tertiary + L6: bicyclo[1.1.1]pentane-C1 + L6: bicyclo[2.1.1]hexane-C1 + L6: bicyclo[3.1.1]heptane-C1 + L6: bicyclo[2.2.2]octane-C1 + + L5: Benzyl_T + L5: Allyl_T + L6: bicyclo[2.1.0]pent-2-ene-C1 + L6: bicyclo[2.1.1]hex-2-ene-C1 + L5: C2CJCO + L6: C2CJCHO + L5: Tert_Propargyl + L5: bicyclo[2.2.0]hexa-2,5-diene-C1 + L4: CsJO + L5: CsJOH + L5: CsJOC + L6: CsJOCs + L7: CsJOCH3 + L7: CsJOCC + L7: CsJOCC2 + L7: CsJOCC3 + L6: CsJOCds + L7: CsJOC(O) + L8: CsJOC(O)H + L8: CsJOC(O)C + L5: CsJOO + L6: CsJOOH + L6: CsJOOC + L4: CCsJO + L5: CCsJOH + L5: CCsJOC + L6: CCsJOCs + L6: CCsJOCds + L7: CCsJOC(O) + L8: CCsJOC(O)H + L8: CCsJOC(O)C + L5: CCsJOO + L6: CCsJOOH + L6: CCsJOOC + L4: C2CsJO + L5: C2CsJOH + L5: C2CsJOC + L6: C2CsJOCs + L6: C2CsJOCds + L7: C2CsJOC(O) + L8: C2CsJOC(O)H + L8: C2CsJOC(O)C + L5: C2CsJOO + L6: C2CsJOOH + L6: C2CsJOOC + L4: CCsJOS + L5: CCsJOHSH + L4: CsJ-S + L5: CsJ-SsHH + L5: CsJ-CSH + L6: CsJ-CsSsH + L6: CsJ-CdSsH + L6: CsJ-CtSsH + L6: CsJ-CbSsH + L6: CsJ-C=SSsH + L5: CsJ-CCS + L6: CsJ-CsCsSs + L6: CsJ-CsCdSs + L6: CsJ-CsCtSs + L6: CsJ-CsCbSs + L6: CsJ-CsC=SSs + + L4: CsJ-SS + L5: CsJ-SsSsH + L5: CsJ-CSS + L6: CsJ-CsSsSs + L6: CsJ-CdSsSs + L6: CsJ-CtSsSs + L6: CsJ-CbSsSs + L6: CsJ-C=SSsSs + + L4: CsJ-SsSsSs + + L3: CdsJ // sp2 central carbon + L4: Cds_P + //L5: Vin + L5: C=C=CJ + L4: Cds_S + //L5: Vins + L5: C=CJC=C + L6: bicyclo[2.2.0]hexa-1(4),2,5-triene-C2 + L6: 1,3-cyclopentadiene-vinyl-2 + L6: cyclobutadiene-C1 + L5: cyclobutene-vinyl + L5: cyclopropenyl-vinyl + L5: cyclopentene-vinyl + L5: 1,3-cyclopentadiene-vinyl-1 + + L5: bicyclo[2.1.0]pent-2-ene-C2 + L5: bicyclo[2.1.1]hex-2-ene-C2 + L5: tricyclo[2.1.1.0(1,4)]hex-2-ene-C2 + L5: bicyclo[2.2.0]hexa-2,5-diene-C2 + + L4: CdsJO + L5: HCdsJO + L5: CCJ=O + L6: CsCJ=O + L6: C=CCJ=O + L5: (O)CJO + L6: (O)CJOH + L6: (O)CJOC + L7: (O)CJOCH3 + L7: (O)CJOCC + L7: (O)CJOCC2 + L7: (O)CJOCC3 + + L4: CdsJ-Ss + + L4: C=SJ + L5: C=SJ-H + L5: C=SJ-C + L6: C=SJ-Cs + L6: C=SJ-Cd + L5: C=SJ-Ss + + L3: CtJ // sp central carbon + L4: Acetyl + L3: CbJ + + L2: OJ // any oxigen radical + L3: HOJ // H-O. + L3: COJ // C-O. + L4: CsOJ + L5: H3COJ + L4: CdsOJ + L5: RC=COJ + L5: OJC=O + L3: OOJ // O-O. + L4: ROOJ + L5: C3COOJ + L5: C(=O)OOJ + L4: HOOJ + + L2: SiJ + + L2: SJ // any sulfur radical + L3: SJ-H // H-S. + L3: SJ-C + L4: SJ-Cs + L4: SJ-Cd + L4: SJ-Ct + L4: SJ-Cb + L4: SJ-C=S + L4: SJ-CO + L3: SJ-Ss + L4: SJ-Ss-H + L4: SJ-Ss-Cs + L4: SJ-Ss-Ss + +L1: RJ2 // biradicals + L2: CJ2 + L3: CsJ2 + L4: CH2 + L5: CH2_t // triplet + L5: CH2_s // singlet + L4: CsJ2_P + L5: CsCsJ2 + L6: CCJ2 + L7: CCJ2_t + L7: CCJ2_s + L5: PhCH + L6: PhCH_t + L6: PhCH_s + L5: AllylJ2 + L6: AllylJ2_t + L6: AllylJ2_s + L4: CsJ2_S + L3: CdJ2 + L4: CCdJ2 + L5: CCdJ2_t + L5: CCdJ2_s + L4: CO // carbon monoxide + L4: CdJ2-Sd + L5: CdJ2-Sd_s + L5: CdJ2-Sd_t + L2: Oa + L3: Oa_t + L3: Oa_s + + L2: SiJ2 + L2: SJ2 // triplet state + +L1: RJ3 // triradicals + L2: CJ3 + L2: SiJ3 + + + + diff --git a/output/RMG_database/thermo_groups/Ring_Dictionary.txt b/output/RMG_database/thermo_groups/Ring_Dictionary.txt index d4cdc74413..0c2fab52d9 100644 --- a/output/RMG_database/thermo_groups/Ring_Dictionary.txt +++ b/output/RMG_database/thermo_groups/Ring_Dictionary.txt @@ -1,875 +1,1529 @@ -//////////////////////////////////////////////////////////////////////////////// +///////////////////////////////////////////////////////////// // -// Ring Corrections dictionary +// Paul Yelvington, June 10, 2004 +// Changed R,C to Cs,Cd,etc. Made only one reactive center +// per ring correction. No multiple rings. +// Jing Song, Feb, 17, 2004 +// change the original Ring_Correction.txt into +// Ring_Dictionary.txt, Ring_Tree.txt, and Ring_Library.txt +// To be consistent with other thermo databases // -//////////////////////////////////////////////////////////////////////////////// +///////////////////////////////////////////////////////////// + + +// Maleic anhydride is not included. + +//////////// Generic ring groups + +Ring +1 * R 0 ThreeMember -1 * R!H 0 {2,{S,D}} {3,{S,D}} -2 R!H 0 {1,{S,D}} {3,{S,D}} -3 R!H 0 {1,{S,D}} {2,{S,D}} +1 * R!H 0 {2,{S,D}} {3,{S,D}} +2 R!H 0 {1,{S,D}} {3,{S,D}} +3 R!H 0 {2,{S,D}} {1,{S,D}} -Cyclopropane -1 * Cs 0 {2,S} {3,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {1,S} {2,S} +FourMember +1 * R!H 0 {2,{S,D}} {4,{S,D}} +2 R!H 0 {1,{S,D}} {3,{S,D}} +3 R!H 0 {2,{S,D}} {4,{S,D}} +4 R!H 0 {3,{S,D}} {1,{S,D}} -Cyclopropene -1 * Cs 0 {2,S} {3,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {1,S} {2,D} +FiveMember +1 * R!H 0 {2,{S,D}} {5,{S,D}} +2 R!H 0 {1,{S,D}} {3,{S,D}} +3 R!H 0 {2,{S,D}} {4,{S,D}} +4 R!H 0 {3,{S,D}} {5,{S,D}} +5 R!H 0 {4,{S,D}} {1,{S,D}} -Cyclopropadiene -1 * Cd 0 {2,S} {3,D} -2 Cd 0 {1,S} {3,D} -3 Cdd 0 {1,D} {2,D} +SixMember +1 * R!H 0 {2,{S,D}} {6,{S,D}} +2 R!H 0 {1,{S,D}} {3,{S,D}} +3 R!H 0 {2,{S,D}} {4,{S,D}} +4 R!H 0 {3,{S,D}} {5,{S,D}} +5 R!H 0 {4,{S,D}} {6,{S,D}} +6 R!H 0 {5,{S,D}} {1,{S,D}} -Cyclopropatriene -1 * Cdd 0 {2,D} {3,D} -2 Cdd 0 {1,D} {3,D} -3 Cdd 0 {1,D} {2,D} +sixnosidedouble +1 * {Cs,Os} 0 {2,S} {6,S} +2 {Cs,Os} 0 {1,S} {3,S} +3 {Cs,Os} 0 {2,S} {4,S} +4 {Cs,Os} 0 {3,S} {5,S} +5 {Cs,Os} 0 {4,S} {6,S} +6 {Cs,Os} 0 {5,S} {1,S} -Ethylene_oxide -1 * O 0 {2,S} {3,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {1,S} {2,S} +Oxane +1 * Cs 0 {2,S} {6,S} +2 Os 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {1,S} -dioxirane -1 * Os 0 {2,S} {3,S} -2 Os 0 {1,S} {3,S} -3 Cs 0 {1,S} {2,S} -2(co)oxirane -1 CO 0 {2,S} {3,S} -2 * Os 0 {1,S} {3,S} -3 Cs 0 {1,S} {2,S} +six-sidedoubles +1 {C,O} 0 {2,S} {6,S} +2 * {Cd,CO} 0 {1,S} {3,S} +3 {C,O} 0 {2,S} {4,S} +4 {C,O} 0 {3,S} {5,S} +5 {C,O} 0 {4,S} {6,S} +6 {C,O} 0 {5,S} {1,S} -cyclopropanedione -1 CO 0 {2,S} {3,S} -2 * CO 0 {1,S} {3,S} -3 Cs 0 {1,S} {2,S} -cyclopropenone -1 Cd 0 {2,S} {3,D} -2 * CO 0 {1,S} {3,S} -3 Cd 0 {1,D} {2,S} +six-onesidedouble +1 {Cs,Os} 0 {2,S} {6,S} +2 * {Cd,CO} 0 {1,S} {3,S} +3 {Cs,Os} 0 {2,S} {4,S} +4 {Cs,Os} 0 {3,S} {5,S} +5 {Cs,Os} 0 {4,S} {6,S} +6 {Cs,Os} 0 {5,S} {1,S} -Methylene_cyclopropane -1 * Cd 0 {2,S} {3,S} {4,D} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {1,S} {2,S} -4 Cd 0 {1,D} -cyclopropanone -1 * C 0 {2,S} {3,S} {4,D} -2 C 0 {1,S} {3,S} -3 C 0 {1,S} {2,S} -4 O 0 {1,D} +sixmembd-allsingles-twosidedoubles-ortho +1 {Cs,Os} 0 {2,S} {6,S} +2 * {Cd,CO} 0 {1,S} {3,S} +3 {Cd,CO} 0 {2,S} {4,S} +4 {Cs,Os} 0 {3,S} {5,S} +5 {Cs,Os} 0 {4,S} {6,S} +6 {Cs,Os} 0 {5,S} {1,S} -methylenecyclopropene -1 Cd 0 {2,S} {3,D} -2 * Cd 0 {1,S} {3,S} {4,D} -3 Cd 0 {1,D} {2,S} -4 Cd 0 {2,D} +sixmembd-allsingles-twosidedoubles-meta +1 {Cs,Os} 0 {2,S} {6,S} +2 * {Cd,CO} 0 {1,S} {3,S} +3 {Cs,Os} 0 {2,S} {4,S} +4 {Cd,CO} 0 {3,S} {5,S} +5 {Cs,Os} 0 {4,S} {6,S} +6 {Cs,Os} 0 {5,S} {1,S} -methylenecyclopropanone -1 CO 0 {2,S} {3,S} -2 * Cd 0 {1,S} {3,S} {4,D} -3 Cs 0 {1,S} {2,S} -4 Cd 0 {2,D} +sixmembd-allsingles-twosidedoubles-para +1 {Cs,Os} 0 {2,S} {6,S} +2 * {Cd,CO} 0 {1,S} {3,S} +3 {Cs,Os} 0 {2,S} {4,S} +4 {Cs,Os} 0 {3,S} {5,S} +5 {Cd,CO} 0 {4,S} {6,S} +6 {Cs,Os} 0 {5,S} {1,S} -methyleneoxirane -1 Os 0 {2,S} {3,S} -2 * Cd 0 {1,S} {3,S} {4,D} -3 Cs 0 {1,S} {2,S} -4 Cd 0 {2,D} +six-inringonedouble +1 {Cs,Os} 0 {2,S} {6,S} +2 * Cd 0 {1,S} {3,D} +3 Cd 0 {2,D} {4,S} +4 {Cs,Os} 0 {3,S} {5,S} +5 {Cs,Os} 0 {4,S} {6,S} +6 {Cs,Os} 0 {5,S} {1,S} -12Methylenecyclopropane -1 Cd 0 {2,S} {3,S} {4,D} -2 * Cd 0 {1,S} {3,S} {5,D} -3 Cs 0 {1,S} {2,S} -4 Cd 0 {1,D} -5 Cd 0 {2,D} -FourMember -1 * R!H 0 {2,{S,D}} {4,{S,D}} -2 R!H 0 {1,{S,D}} {3,{S,D}} -3 R!H 0 {2,{S,D}} {4,{S,D}} -4 R!H 0 {1,{S,D}} {3,{S,D}} -Cyclobutane -1 * Cs 0 {2,S} {4,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {1,S} {3,S} -Cyclobutene -1 * Cs 0 {2,S} {4,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cs 0 {1,S} {3,S} +24dihydro13dioxin +1 Cd 0 {6,S} {2,D} +2 * Cd 0 {3,S} {1,D} +3 Cs 0 {4,S} {2,S} +4 Os 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Os 0 {5,S} {1,S} -Oxetane -1 * O 0 {2,S} {4,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {1,S} {3,S} +23dihydro14dioxin +1 Cd 0 {6,S} {2,D} +2 * Cd 0 {3,S} {1,D} +3 Os 0 {4,S} {2,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Os 0 {5,S} {1,S} -Beta-Propiolactone -1 * O 0 {2,S} {4,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 CO 0 {1,S} {3,S} -Cyclobutanone -1 * CO 0 {2,S} {4,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {1,S} {3,S} +six-inringtwodouble-13 +1 {Cs,Os} 0 {2,S} {6,S} +2 * Cd 0 {1,S} {3,D} +3 Cd 0 {2,D} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {4,D} {6,S} +6 {Cs,Os} 0 {5,S} {1,S} -12dioxetane -1 Cs 0 {2,S} {4,S} -2 * Cs 0 {1,S} {3,S} -3 Os 0 {2,S} {4,S} -4 Os 0 {1,S} {3,S} +six-inringtwodouble-14 +1 {Cs,Os} 0 {2,S} {6,S} +2 * Cd 0 {1,S} {3,D} +3 Cd 0 {2,D} {4,S} +4 {Cs,Os} 0 {3,S} {5,S} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {5,D} {1,S} -dioxerene -1 Cd 0 {2,D} {4,S} -2 * Cd 0 {1,D} {3,S} -3 Os 0 {2,S} {4,S} -4 Os 0 {1,S} {3,S} +six-inringtwodouble-12 +1 {Cs,Os} 0 {2,S} {6,S} +2 * Cd 0 {1,S} {3,D} +3 C 0 {2,D} {4,D} +4 Cd 0 {3,D} {5,S} +5 {Cs,Os} 0 {4,S} {6,S} +6 {Cs,Os} 0 {5,S} {1,S} + +six-inringthreedouble +1 Cd 0 {2,D} {6,S} +2 * Cdd 0 {1,D} {3,D} +3 Cd 0 {2,D} {4,S} +4 {Cs,Os} 0 {3,S} {5,S} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {5,D} {1,S} -cyclobutadiene -1 Cd 0 {2,D} {4,S} -2 * Cd 0 {1,D} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {1,S} {3,D} +six-oneside-twoindoubles-25 +1 {Cs,Os} 0 {2,S} {6,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {2,D} {4,S} +4 * {Cd,CO} 0 {3,S} {5,S} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {5,D} {1,S} -4-Methylene-2-oxetanone -1 * O 0 {2,S} {4,S} -2 Cd 0 {1,S} {3,S} {5,D} -3 Cs 0 {2,S} {4,S} -4 CO 0 {1,S} {3,S} -5 Cd 0 {2,D} +six-oneside-twoindoubles-24 +1 {Cs,Os} 0 {2,S} {6,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {2,D} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {4,D} {6,S} +6 * {Cd,CO} 0 {5,S} {1,S} -methylenecyclobutane -1 Cs 0 {2,S} {4,S} -2 * Cd 0 {1,S} {3,S} {5,D} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {1,S} {3,S} -5 Cd 0 {2,D} +six-twoin13-twoout +1 {CO,Cd} 0 {2,S} {6,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {2,D} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {4,D} {6,S} +6 * {Cd,CO} 0 {5,S} {1,S} -2methyleneoxetane -1 Os 0 {2,S} {4,S} -2 * Cd 0 {1,S} {3,S} {5,D} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {1,S} {3,S} -5 Cd 0 {2,D} +six-twoin14-twoout +1 {Cd,CO} 0 {2,S} {6,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {2,D} {4,S} +4 * {Cd,CO} 0 {3,S} {5,S} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {5,D} {1,S} -12methylenecyclobutane -1 * Cd 0 {2,S} {4,S} {5,D} -2 Cd 0 {1,S} {3,S} {6,D} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {1,S} {3,S} -5 Cd 0 {1,D} -6 Cd 0 {2,D} +SevenMember +1 * R!H 0 {2,{S,D}} {7,{S,D}} +2 R!H 0 {1,{S,D}} {3,{S,D}} +3 R!H 0 {2,{S,D}} {4,{S,D}} +4 R!H 0 {3,{S,D}} {5,{S,D}} +5 R!H 0 {4,{S,D}} {6,{S,D}} +6 R!H 0 {5,{S,D}} {7,{S,D}} +7 R!H 0 {6,{S,D}} {1,{S,D}} -FiveMember -1 * R!H 0 {2,{S,D}} {5,{S,D}} -2 R!H 0 {1,{S,D}} {3,{S,D}} -3 R!H 0 {2,{S,D}} {4,{S,D}} -4 R!H 0 {3,{S,D}} {5,{S,D}} -5 R!H 0 {1,{S,D}} {4,{S,D}} +EightMember +1 * R!H 0 {2,{S,D}} {8,{S,D}} +2 R!H 0 {1,{S,D}} {3,{S,D}} +3 R!H 0 {2,{S,D}} {4,{S,D}} +4 R!H 0 {3,{S,D}} {5,{S,D}} +5 R!H 0 {4,{S,D}} {6,{S,D}} +6 R!H 0 {5,{S,D}} {7,{S,D}} +7 R!H 0 {6,{S,D}} {8,{S,D}} +8 R!H 0 {7,{S,D}} {1,{S,D}} + +NineMember +1 * R!H 0 {2,{S,D}} {9,{S,D}} +2 R!H 0 {1,{S,D}} {3,{S,D}} +3 R!H 0 {2,{S,D}} {4,{S,D}} +4 R!H 0 {3,{S,D}} {5,{S,D}} +5 R!H 0 {4,{S,D}} {6,{S,D}} +6 R!H 0 {5,{S,D}} {7,{S,D}} +7 R!H 0 {6,{S,D}} {8,{S,D}} +8 R!H 0 {7,{S,D}} {9,{S,D}} +9 R!H 0 {8,{S,D}} {1,{S,D}} + +TenMember +1 * R!H 0 {2,{S,D}} {10,{S,D}} +2 R!H 0 {1,{S,D}} {3,{S,D}} +3 R!H 0 {2,{S,D}} {4,{S,D}} +4 R!H 0 {3,{S,D}} {5,{S,D}} +5 R!H 0 {4,{S,D}} {6,{S,D}} +6 R!H 0 {5,{S,D}} {7,{S,D}} +7 R!H 0 {6,{S,D}} {8,{S,D}} +8 R!H 0 {7,{S,D}} {9,{S,D}} +9 R!H 0 {8,{S,D}} {10,{S,D}} +10 R!H 0 {9,{S,D}} {1,{S,D}} + +//////////// Hydrocarbon rings + +// num. identical central atoms = three +Cyclopropane +1 * Cs 0 {2,S} {3,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {1,S} +Cyclopropene +1 * Cs 0 {2,S} {3,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {1,S} {2,D} + +Cyclopropadiene +1 * Cd 0 {2,S} {3,D} +2 Cd 0 {1,S} {3,D} +3 Cdd 0 {1,D} {2,D} + +Cyclopropatriene +1 * Cdd 0 {2,D} {3,D} +2 Cdd 0 {1,D} {3,D} +3 Cdd 0 {1,D} {2,D} + +Methylene_cyclopropane +1 * Cd 0 {2,S} {3,S} {4,D} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {1,S} {2,S} +4 Cd 0 {1,D} + +// num. identical central atoms = four +Cyclobutane +1 * Cs 0 {2,S} {4,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {1,S} + +// num. identical central atoms = two +Cyclobutene +1 * Cs 0 {2,S} {4,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cs 0 {3,S} {1,S} + +// num. identical central atoms = five Cyclopentane -1 * Cs 0 {2,S} {5,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} +1 * Cs 0 {2,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} + +Bicyclopentane +1 * Cs 0 {2,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} {6,S} +6 Cs 0 {5,S} {7,S} {10,S} +7 Cs 0 {8,S} {6,S} +8 Cs 0 {9,S} {7,S} +9 Cs 0 {10,S} {8,S} +10 Cs 0 {6,S} {9,S} + +Bicyclopentene_1 +1 * Cs 0 {2,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} {6,S} +6 Cs 0 {5,S} {7,S} {10,S} +7 C 0 {8,D} {6,S} +8 C 0 {9,S} {7,D} +9 Cs 0 {10,S} {8,S} +10 Cs 0 {6,S} {9,S} + +Bicyclopentene_2 +1 * Cs 0 {2,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} {6,S} +6 Cs 0 {5,S} {7,S} {10,S} +7 Cs 0 {8,S} {6,S} +8 C 0 {9,D} {7,S} +9 C 0 {10,S} {8,D} +10 Cs 0 {6,S} {9,S} + +Bicyclopentene_3 +1 * Cs 0 {2,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} {6,S} +6 C 0 {5,S} {7,D} {10,S} +7 C 0 {8,S} {6,D} +8 Cs 0 {9,S} {7,S} +9 Cs 0 {10,S} {8,S} +10 Cs 0 {6,S} {9,S} + +Bicyclopentadiene_11 +1 * C 0 {2,S} {5,D} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 C 0 {4,S} {1,D} {6,S} +6 Cs 0 {5,S} {7,S} {10,S} +7 C 0 {8,D} {6,S} +8 C 0 {9,S} {7,D} +9 Cs 0 {10,S} {8,S} +10 Cs 0 {6,S} {9,S} + +Bicyclopentadiene_12 +1 * C 0 {2,S} {5,D} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 C 0 {4,S} {1,D} {6,S} +6 Cs 0 {5,S} {7,S} {10,S} +7 Cs 0 {8,S} {6,S} +8 C 0 {9,D} {7,S} +9 C 0 {10,S} {8,D} +10 Cs 0 {6,S} {9,S} + +Bicyclopentadiene_13 +1 * C 0 {2,S} {5,D} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 C 0 {4,S} {1,D} {6,S} +6 C 0 {5,S} {7,D} {10,S} +7 C 0 {8,S} {6,D} +8 Cs 0 {9,S} {7,S} +9 Cs 0 {10,S} {8,S} +10 Cs 0 {6,S} {9,S} + +Bicyclopentadiene_21 +1 * C 0 {2,D} {5,S} +2 C 0 {1,D} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} {6,S} +6 Cs 0 {5,S} {7,S} {10,S} +7 C 0 {8,D} {6,S} +8 C 0 {9,S} {7,D} +9 Cs 0 {10,S} {8,S} +10 Cs 0 {6,S} {9,S} + +Bicyclopentadiene_22 +1 * C 0 {2,D} {5,S} +2 C 0 {1,D} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} {6,S} +6 Cs 0 {5,S} {7,S} {10,S} +7 Cs 0 {8,S} {6,S} +8 C 0 {9,D} {7,S} +9 C 0 {10,S} {8,D} +10 Cs 0 {6,S} {9,S} + +Bicyclopentadiene_31 +1 * Cs 0 {2,S} {5,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} {6,S} +6 Cs 0 {5,S} {7,S} {10,S} +7 Cs 0 {8,S} {6,S} +8 C 0 {9,D} {7,S} +9 C 0 {10,S} {8,D} +10 Cs 0 {6,S} {9,S} Cyclopentene -1 Cs 0 {2,S} {5,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cs 0 {3,S} {5,S} -5 * Cs 0 {1,S} {4,S} +1 Cs 0 {2,S} {5,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cs 0 {3,S} {5,S} +5 * Cs 0 {4,S} {1,S} Cyclopentadiene -1 * Cs 0 {2,S} {5,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {1,S} {4,D} +1 * Cs 0 {2,S} {5,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {1,S} {4,D} + +Cyclopentatriene +1 * Cd 0 {2,D} {5,S} +2 Cdd 0 {1,D} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {1,S} {4,D} + +// num. identical central atoms = six +Cyclohexane +1 * Cs 0 {2,S} {6,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {1,S} + +// num. identical central atoms = two +Cyclohexene +1 Cs 0 {2,S} {6,S} +2 Cs 0 {1,S} {3,S} +3 * Cd 0 {2,S} {4,D} +4 Cd 0 {5,S} {3,D} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {1,S} + +// num. identical central atoms = two +1,3-Cyclohexadiene +1 Cs 0 {2,S} {6,S} +2 Cs 0 {1,S} {3,S} +3 * Cd 0 {2,S} {4,D} +4 Cd 0 {5,S} {3,D} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {1,S} {5,D} + +// num. identical central atoms = two +1,4-Cyclohexadiene +1 Cs 0 {2,S} {6,S} +2 * Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cs 0 {5,S} {3,S} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {1,S} {5,D} + +// num. identical central atoms = seven +Cycloheptane +1 * Cs 0 {2,S} {7,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {1,S} + +Cycloheptene +1 * Cs 0 {2,S} {7,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {6,S} {4,D} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {1,S} + +1,3-Cycloheptadiene +1 * Cs 0 {2,S} {7,S} +2 Cs 0 {1,S} {3,S} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {5,S} {3,D} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {7,S} {5,D} +7 Cs 0 {6,S} {1,S} + +1,3,5-Cycloheptatriene +1 * Cs 0 {2,S} {7,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {6,S} {4,D} +6 Cd 0 {5,S} {7,D} +7 Cd 0 {1,S} {6,D} + +// num. identical central atoms = eight +Cyclooctane +1 * Cs 0 {2,S} {8,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {1,S} + +// num. identical central atoms = two +cis-Cyclooctene +1 * Cd 0 {8,S} {2,D} +2 Cd 0 {3,S} {1,D} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {1,S} + +// num. identical central atoms = two +//trans-Cyclooctene +//1 * Cd 0 {8,S} {2,Dtrans} +//2 Cd 0 {3,S} {1,Dtrans} +//3 Cs 0 {2,S} {4,S} +//4 Cs 0 {3,S} {5,S} +//5 Cs 0 {4,S} {6,S} +//6 Cs 0 {5,S} {7,S} +//7 Cs 0 {6,S} {8,S} +//8 Cs 0 {7,S} {1,S} + +// num. identical central atoms = two +1,3,5-Cyclooctatriene +1 * Cs 0 {2,S} {8,S} +2 Cs 0 {1,S} {3,S} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {5,S} {3,D} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {7,S} {5,D} +7 Cd 0 {6,S} {8,D} +8 Cd 0 {1,S} {7,D} + +// num. identical central atoms = eight +Cyclooctatetraene +1 * Cd 0 {8,S} {2,D} +2 Cd 0 {3,S} {1,D} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {5,S} {3,D} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {7,S} {5,D} +7 Cd 0 {6,S} {8,D} +8 Cd 0 {1,S} {7,D} + +// num. identical central atoms = nine +Cyclononane +1 * Cs 0 {2,S} {9,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {1,S} + +//cis-Cyclononene +//1 Cd 0 {9,S} {2,Dcis} +//2 Cd 0 {3,S} {1,Dcis} +//3 Cs 0 {2,S} {4,S} +//4 Cs 0 {3,S} {5,S} +//5 Cs 0 {4,S} {6,S} +//6 * Cs 0 {5,S} {7,S} +//7 Cs 0 {6,S} {8,S} +//8 Cs 0 {7,S} {9,S} +//9 Cs 0 {8,S} {1,S} + +//trans-Cyclononene +//1 Cd 0 {9,S} {2,Dtrans} +//2 Cd 0 {3,S} {1,Dtrans} +//3 Cs 0 {2,S} {4,S} +//4 Cs 0 {3,S} {5,S} +//5 Cs 0 {4,S} {6,S} +//6 * Cs 0 {5,S} {7,S} +//7 Cs 0 {6,S} {8,S} +//8 Cs 0 {7,S} {9,S} +//9 Cs 0 {8,S} {1,S} + +// num. identical central atoms = ten +Cyclodecane +1 * Cs 0 {2,S} {10,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {9,S} {1,S} + +// num. identical central atoms = twelve +Cyclododecane +1 * Cs 0 {2,S} {12,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {9,S} {11,S} +11 Cs 0 {10,S} {12,S} +12 Cs 0 {11,S} {1,S} + +//////////////Hydrocarbons with two rings + +//////////////Hydrocarbons with three rings + + +///////////////////////////////////////////////////////////////////////////////// +//////////////Oxygen-containing rings + + Ethylene_oxide +1 * O 0 {2,S} {3,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {1,S} + +Oxetane +1 * O 0 {2,S} {4,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {1,S} Tetrahydrofuran -1 * O 0 {2,S} {5,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} +1 * O 0 {2,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} + + +1,3-Dioxane +1 O 0 {2,S} {6,S} +2 * Cs 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {1,S} + +// num. identical central atoms = two +1,4-Dioxane +1 Cs 0 {2,S} {6,S} +2 Cs 0 {1,S} {3,S} +3 * O 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 O 0 {5,S} {1,S} + +// num. identical central atoms = three +1,3,5-Trioxane +1 Cs 0 {2,S} {6,S} +2 O 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 * O 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 O 0 {5,S} {1,S} 2,3-Dihydrofuran -1 * O 0 {2,S} {5,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} +1 * O 0 {2,S} {5,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} 1,3-Dioxolane -1 * Cs 0 {2,S} {5,S} -2 O 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 O 0 {1,S} {4,S} +1 * Cs 0 {2,S} {5,S} +2 O 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 O 0 {4,S} {1,S} Furan -1 Cd 0 {2,D} {5,S} -2 Cd 0 {1,D} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 * O 0 {1,S} {4,S} +1 Cd 0 {5,S} {2,D} +2 Cd 0 {3,S} {1,D} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {5,S} {3,D} +5 * O 0 {4,S} {1,S} + +3,4-Dihydro-2H-pyran +1 O 0 {2,S} {6,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 * Cd 0 {4,S} {6,D} +6 Cd 0 {1,S} {5,D} + +Fulvene +1 * Cd 0 {2,S} {6,D} {5,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {2,D} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {4,D} {1,S} +6 Cd 0 {1,D} + Dihydro-2,5-furandione -1 * O 0 {2,S} {5,S} -2 CO 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 CO 0 {1,S} {4,S} +1 * O 0 {2,S} {5,S} +2 CO 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 CO 0 {4,S} {1,S} + +Pentanedioic_anhydride +1 * O 0 {2,S} {6,S} +2 CO 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 CO 0 {5,S} {1,S} 2,5-Furandione -1 * O 0 {2,S} {5,S} -2 CO 0 {1,S} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 CO 0 {1,S} {4,S} +1 * O 0 {2,S} {5,S} +2 CO 0 {1,S} {3,S} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {5,S} {3,D} +5 CO 0 {4,S} {1,S} + +Beta-Propiolactone +1 * O 0 {2,S} {4,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 CO 0 {3,S} {1,S} + +4-Methylene-2-oxetanone +1 * O 0 {2,S} {4,S} +2 Cd 0 {1,S} {3,S} {5,D} +3 Cs 0 {2,S} {4,S} +4 CO 0 {3,S} {1,S} +5 Cd 0 {2,D} + +Cyclobutanone +1 * CO 0 {2,S} {4,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {1,S} Cyclopentanone -1 * CO 0 {2,S} {5,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} +1 * CO 0 {2,S} {5,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} -butyrolactone -1 * CO 0 {2,S} {5,S} -2 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} +Cyclohexanone +1 * CO 0 {2,S} {6,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {1,S} -25dihydrofuran -1 * Cs 0 {2,S} {5,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cs 0 {3,S} {5,S} -5 Os 0 {1,S} {4,S} +Cycloheptanone +1 * CO 0 {2,S} {7,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {1,S} -12dioxolane -1 * Os 0 {2,S} {5,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Os 0 {1,S} {4,S} +Cyclooctanone +1 * CO 0 {2,S} {8,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {1,S} -12dioxolene -1 * Os 0 {2,S} {5,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cs 0 {3,S} {5,S} -5 Os 0 {1,S} {4,S} +Cyclononanone +1 * CO 0 {2,S} {9,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {1,S} -123trioxolane -1 * Os 0 {2,S} {5,S} -2 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Os 0 {1,S} {4,S} +Cyclodecanone +1 * CO 0 {2,S} {10,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {9,S} {1,S} + +Cycloundecanone +1 * CO 0 {2,S} {11,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {9,S} {11,S} +11 Cs 0 {10,S} {1,S} + +Cyclododecanone +1 * CO 0 {2,S} {12,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {9,S} {11,S} +11 Cs 0 {10,S} {12,S} +12 Cs 0 {11,S} {1,S} + +Cyclo(C15)anone +1 * CO 0 {2,S} {15,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {9,S} {11,S} +11 Cs 0 {10,S} {12,S} +12 Cs 0 {11,S} {13,S} +13 Cs 0 {12,S} {14,S} +14 Cs 0 {13,S} {15,S} +15 Cs 0 {14,S} {1,S} + +Cyclo(C17)anone +1 * CO 0 {2,S} {17,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {7,S} {9,S} +9 Cs 0 {8,S} {10,S} +10 Cs 0 {9,S} {11,S} +11 Cs 0 {10,S} {12,S} +12 Cs 0 {11,S} {13,S} +13 Cs 0 {12,S} {14,S} +14 Cs 0 {13,S} {15,S} +15 Cs 0 {14,S} {16,S} +16 Cs 0 {15,S} {17,S} +17 Cs 0 {16,S} {1,S} + +//////////////Oxygen-containing structures with two rings + + +//////////////Oxygen-containing structures with three rings -124trioxolane -1 * Os 0 {2,S} {5,S} -2 Cs 0 {1,S} {3,S} -3 Os 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Os 0 {1,S} {4,S} -methylenecyclopentane -1 * Cd 0 {2,S} {5,S} {6,D} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cd 0 {1,D} -Fulvene -1 * Cd 0 {2,S} {5,S} {6,D} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {1,S} {4,D} -6 Cd 0 {1,D} +dioxirane +1 * Os 0 {2,S} {3,S} +2 Os 0 {1,S} {3,S} +3 Cs 0 {2,S} {1,S} -12methylenecyclopentane -1 * Cd 0 {2,S} {5,S} {6,D} -2 Cd 0 {1,S} {3,S} {7,D} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {1,S} {4,S} -6 Cd 0 {1,D} -7 Cd 0 {2,D} -SixMember -1 * R!H 0 {2,{S,D}} {6,{S,D}} -2 R!H 0 {1,{S,D}} {3,{S,D}} -3 R!H 0 {2,{S,D}} {4,{S,D}} -4 R!H 0 {3,{S,D}} {5,{S,D}} -5 R!H 0 {4,{S,D}} {6,{S,D}} -6 R!H 0 {1,{S,D}} {5,{S,D}} -sixnosidedouble -1 * {Cs,Os} 0 {2,S} {6,S} -2 {Cs,Os} 0 {1,S} {3,S} -3 {Cs,Os} 0 {2,S} {4,S} -4 {Cs,Os} 0 {3,S} {5,S} -5 {Cs,Os} 0 {4,S} {6,S} -6 {Cs,Os} 0 {1,S} {5,S} -Cyclohexane -1 * Cs 0 {2,S} {6,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {1,S} {5,S} +cyclopropanone +1 * C 0 {3,S} {2,S} {4,D} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {1,S} +4 O 0 {1,D} -12dioxane -1 Cs 0 {2,S} {6,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 * Cs 0 {3,S} {5,S} -5 Os 0 {4,S} {6,S} -6 Os 0 {1,S} {5,S} -1,3-Dioxane -1 O 0 {2,S} {6,S} -2 * Cs 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {1,S} {5,S} -1,4-Dioxane -1 Cs 0 {2,S} {6,S} -2 Cs 0 {1,S} {3,S} -3 * O 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 O 0 {1,S} {5,S} -1,3,5-Trioxane -1 Cs 0 {2,S} {6,S} -2 O 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 * O 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 O 0 {1,S} {5,S} +12Methylenecyclopropane +1 Cd 0 {2,S} {3,S} {4,D} +2 * Cd 0 {1,S} {3,S} {5,D} +3 Cs 0 {2,S} {1,S} +4 Cd 0 {1,D} +5 Cd 0 {2,D} -124trioxane -1 Os 0 {2,S} {6,S} -2 Cs 0 {1,S} {3,S} -3 Os 0 {2,S} {4,S} -4 * Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Os 0 {1,S} {5,S} -123trioxane -1 Os 0 {2,S} {6,S} -2 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 * Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Os 0 {1,S} {5,S} -Oxane -1 * Cs 0 {2,S} {6,S} -2 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {1,S} {5,S} -six-sidedoubles -1 {C,O} 0 {2,S} {6,S} -2 * {Cd,CO} 0 {1,S} {3,S} -3 {C,O} 0 {2,S} {4,S} -4 {C,O} 0 {3,S} {5,S} -5 {C,O} 0 {4,S} {6,S} -6 {C,O} 0 {1,S} {5,S} +2(co)oxirane +1 CO 0 {2,S} {3,S} +2 * Os 0 {1,S} {3,S} +3 Cs 0 {2,S} {1,S} -six-onesidedouble -1 {Cs,Os} 0 {2,S} {6,S} -2 * {Cd,CO} 0 {1,S} {3,S} -3 {Cs,Os} 0 {2,S} {4,S} -4 {Cs,Os} 0 {3,S} {5,S} -5 {Cs,Os} 0 {4,S} {6,S} -6 {Cs,Os} 0 {1,S} {5,S} -Cyclohexanone -1 * CO 0 {2,S} {6,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {1,S} {5,S} -sixmembd-allsingles-twosidedoubles-para -1 {Cs,Os} 0 {2,S} {6,S} -2 * {Cd,CO} 0 {1,S} {3,S} -3 {Cs,Os} 0 {2,S} {4,S} -4 {Cs,Os} 0 {3,S} {5,S} -5 {Cd,CO} 0 {4,S} {6,S} -6 {Cs,Os} 0 {1,S} {5,S} + +cyclopropanedione +1 CO 0 {2,S} {3,S} +2 * CO 0 {1,S} {3,S} +3 Cs 0 {2,S} {1,S} + + + + +cyclopropenone +1 Cd 0 {2,S} {3,D} +2 * CO 0 {1,S} {3,S} +3 Cd 0 {2,S} {1,D} + + + + +methylenecyclopropene +1 Cd 0 {2,S} {3,D} +2 * Cd 0 {1,S} {3,S} {4,D} +3 Cd 0 {2,S} {1,D} +4 Cd 0 {2,D} + + + + +methylenecyclopropanone +1 CO 0 {2,S} {3,S} +2 * Cd 0 {1,S} {3,S} {4,D} +3 Cs 0 {2,S} {1,S} +4 Cd 0 {2,D} + + + + +methyleneoxirane +1 Os 0 {2,S} {3,S} +2 * Cd 0 {1,S} {3,S} {4,D} +3 Cs 0 {2,S} {1,S} +4 Cd 0 {2,D} + + +//************* + +12dioxetane +1 Cs 0 {2,S} {4,S} +2 * Cs 0 {1,S} {3,S} +3 Os 0 {2,S} {4,S} +4 Os 0 {3,S} {1,S} + + + + +dioxerene +1 Cd 0 {4,S} {2,D} +2 * Cd 0 {3,S} {1,D} +3 Os 0 {2,S} {4,S} +4 Os 0 {3,S} {1,S} + + + + +cyclobutadiene +1 Cd 0 {4,S} {2,D} +2 * Cd 0 {3,S} {1,D} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {1,S} {3,D} + + + + +methylenecyclobutane +1 Cs 0 {4,S} {2,S} +2 * Cd 0 {3,S} {1,S} {5,D} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {1,S} {3,S} +5 Cd 0 {2,D} + + + +12methylenecyclobutane +1 * Cd 0 {2,S} {4,S} {5,D} +2 Cd 0 {1,S} {3,S} {6,D} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {1,S} +5 Cd 0 {1,D} +6 Cd 0 {2,D} + + + + +2methyleneoxetane +1 Os 0 {4,S} {2,S} +2 * Cd 0 {3,S} {1,S} {5,D} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {1,S} {3,S} +5 Cd 0 {2,D} + + + +//************************** 14methylenecyclohexane -1 Cs 0 {2,S} {6,S} -2 * Cd 0 {1,S} {3,S} {7,D} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cd 0 {4,S} {6,S} {8,D} -6 Cs 0 {1,S} {5,S} -7 Cd 0 {2,D} -8 Cd 0 {5,D} +1 Cs 0 {2,S} {6,S} +2 * Cd 0 {1,S} {3,S} {7,D} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cd 0 {4,S} {6,S} {8,D} +6 Cs 0 {5,S} {1,S} +7 Cd 0 {2,D} +8 Cd 0 {5,D} -sixmembd-allsingles-twosidedoubles-ortho -1 {Cs,Os} 0 {2,S} {6,S} -2 * {Cd,CO} 0 {1,S} {3,S} -3 {Cd,CO} 0 {2,S} {4,S} -4 {Cs,Os} 0 {3,S} {5,S} -5 {Cs,Os} 0 {4,S} {6,S} -6 {Cs,Os} 0 {1,S} {5,S} -sixmembd-allsingles-twosidedoubles-meta -1 {Cs,Os} 0 {2,S} {6,S} -2 * {Cd,CO} 0 {1,S} {3,S} -3 {Cs,Os} 0 {2,S} {4,S} -4 {Cd,CO} 0 {3,S} {5,S} -5 {Cs,Os} 0 {4,S} {6,S} -6 {Cs,Os} 0 {1,S} {5,S} -six-inringonedouble -1 {Cs,Os} 0 {2,S} {6,S} -2 * Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 {Cs,Os} 0 {3,S} {5,S} -5 {Cs,Os} 0 {4,S} {6,S} -6 {Cs,Os} 0 {1,S} {5,S} + +36dihydro2hpyran +1 * Cd 0 {2,S} {6,D} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Os 0 {3,S} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cd 0 {5,S} {1,D} + + + + + +12dioxane +1 Cs 0 {2,S} {6,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 * Cs 0 {3,S} {5,S} +5 Os 0 {4,S} {6,S} +6 Os 0 {5,S} {1,S} + + 34dihydro12dioxin -1 O 0 {2,S} {6,S} -2 O 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 * Cd 0 {4,S} {6,D} -6 Cd 0 {1,S} {5,D} +1 O 0 {2,S} {6,S} +2 O 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 * Cd 0 {4,S} {6,D} +6 Cd 0 {5,D} {1,S} -36dihydro2hpyran -1 * Cd 0 {2,S} {6,D} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Os 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cd 0 {1,D} {5,S} -Cyclohexene -1 Cs 0 {2,S} {6,S} -2 Cs 0 {1,S} {3,S} -3 * Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {1,S} {5,S} -3,4-Dihydro-2H-pyran -1 O 0 {2,S} {6,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 * Cd 0 {4,S} {6,D} -6 Cd 0 {1,S} {5,D} 36dihydro12dioxin -1 Cs 0 {2,S} {6,S} -2 * Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cs 0 {3,S} {5,S} -5 Os 0 {4,S} {6,S} -6 Os 0 {1,S} {5,S} +1 Cs 0 {2,S} {6,S} +2 * Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cs 0 {3,S} {5,S} +5 Os 0 {4,S} {6,S} +6 Os 0 {5,S} {1,S} -24dihydro13dioxin -1 Cd 0 {2,D} {6,S} -2 * Cd 0 {1,D} {3,S} -3 Cs 0 {2,S} {4,S} -4 Os 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Os 0 {1,S} {5,S} -23dihydro14dioxin -1 Cd 0 {2,D} {6,S} -2 * Cd 0 {1,D} {3,S} -3 Os 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Os 0 {1,S} {5,S} -124trioxene -1 Os 0 {2,S} {6,S} -2 Cs 0 {1,S} {3,S} -3 Os 0 {2,S} {4,S} -4 * Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 Os 0 {1,S} {5,S} -123trioxene -1 Os 0 {2,S} {6,S} -2 Os 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 * Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 Os 0 {1,S} {5,S} +//34dihydro12dioxin +//1 Cd 0 {6,S} {2,D} +//2 Cd 0 {3,S} {1,D} +//3 Cs 0 {4,S} {2,S} +//4 * Cs 0 {3,S} {5,S} +//5 Os 0 {4,S} {6,S} +//6 Os 0 {5,S} {1,S} -six-inringtwodouble-13 -1 {Cs,Os} 0 {2,S} {6,S} -2 * Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 {Cs,Os} 0 {1,S} {5,S} -1,3-Cyclohexadiene -1 Cs 0 {2,S} {6,S} -2 Cs 0 {1,S} {3,S} -3 * Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {1,S} {5,D} -six-inringtwodouble-14 -1 {Cs,Os} 0 {2,S} {6,S} -2 * Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 {Cs,Os} 0 {3,S} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {1,S} {5,D} -1,4-Cyclohexadiene -1 Cs 0 {2,S} {6,S} -2 * Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {1,S} {5,D} 14dioxin -1 Cd 0 {2,D} {6,S} -2 Cd 0 {1,D} {3,S} -3 Os 0 {2,S} {4,S} -4 * Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 Os 0 {1,S} {5,S} +1 Cd 0 {6,S} {2,D} +2 Cd 0 {3,S} {1,D} +3 Os 0 {4,S} {2,S} +4 * Cd 0 {3,S} {5,D} +5 Cd 0 {6,S} {4,D} +6 Os 0 {5,S} {1,S} + + + + +124trioxane +1 Os 0 {6,S} {2,S} +2 Cs 0 {3,S} {1,S} +3 Os 0 {4,S} {2,S} +4 * Cs 0 {3,S} {5,S} +5 Cs 0 {6,S} {4,S} +6 Os 0 {5,S} {1,S} + + + + +123trioxane +1 Os 0 {6,S} {2,S} +2 Os 0 {3,S} {1,S} +3 Cs 0 {4,S} {2,S} +4 * Cs 0 {3,S} {5,S} +5 Cs 0 {6,S} {4,S} +6 Os 0 {5,S} {1,S} + + + + +124trioxene +1 Os 0 {6,S} {2,S} +2 Cs 0 {3,S} {1,S} +3 Os 0 {4,S} {2,S} +4 * Cd 0 {3,S} {5,D} +5 Cd 0 {6,S} {4,D} +6 Os 0 {5,S} {1,S} + + + + +123trioxene +1 Os 0 {6,S} {2,S} +2 Os 0 {3,S} {1,S} +3 Cs 0 {4,S} {2,S} +4 * Cd 0 {3,S} {5,D} +5 Cd 0 {6,S} {4,D} +6 Os 0 {5,S} {1,S} + + + + +13cyclohexadiene5methylene +1 Cs 0 {6,S} {2,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {6,S} {4,D} +6 * Cd 0 {5,S} {1,S} {7,D} +7 Cd 0 {6,D} -six-inringtwodouble-12 -1 {Cs,Os} 0 {2,S} {6,S} -2 * Cd 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 Cd 0 {3,D} {5,S} -5 {Cs,Os} 0 {4,S} {6,S} -6 {Cs,Os} 0 {1,S} {5,S} -six-oneside-twoindoubles-25 -1 {Cs,Os} 0 {2,S} {6,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 * {Cd,CO} 0 {3,S} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {1,S} {5,D} -25cyclohexadienone -1 * CO 0 {2,S} {6,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {1,S} {5,D} 14cyclohexadiene3methylene -1 Cd 0 {2,D} {6,S} -2 Cd 0 {1,D} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 * Cd 0 {1,S} {5,S} {7,D} -7 Cd 0 {6,D} +1 Cd 0 {6,S} {2,D} +2 Cd 0 {3,S} {1,D} +3 Cs 0 {4,S} {2,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {6,S} {4,D} +6 * Cd 0 {5,S} {1,S} {7,D} +7 Cd 0 {6,D} + + -six-oneside-twoindoubles-24 -1 {Cs,Os} 0 {2,S} {6,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 * {Cd,CO} 0 {1,S} {5,S} 24cyclohexadienone -1 Cs 0 {2,S} {6,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 * CO 0 {1,S} {5,S} +1 Cs 0 {6,S} {2,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {6,S} {4,D} +6 * CO 0 {5,S} {1,S} + + + + +25cyclohexadienone +1 * CO 0 {2,S} {6,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cs 0 {3,S} {5,S} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {1,S} {5,D} + -13cyclohexadiene5methylene -1 Cs 0 {2,S} {6,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 * Cd 0 {1,S} {5,S} {7,D} -7 Cd 0 {6,D} -six-twoin13-twoout -1 {CO,Cd} 0 {2,S} {6,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 * {Cd,CO} 0 {1,S} {5,S} fg6 -1 * CO 0 {2,S} {6,S} -2 Cd 0 {1,S} {3,S} {7,D} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {1,S} {5,D} -7 Cd 0 {2,D} +1 * CO 0 {2,S} {6,S} +2 Cd 0 {1,S} {3,S} {7,D} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {5,S} {3,D} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {1,S} {5,D} +7 Cd 0 {2,D} + + + oxylene -1 * Cd 0 {5,S} {6,S} {8,D} -2 Cd 0 {3,D} {6,S} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {1,S} {4,D} -6 Cd 0 {1,S} {2,S} {7,D} -7 Cd 0 {6,D} -8 Cd 0 {1,D} +1 * Cd 0 {5,S} {6,S} {8,D} +2 Cd 0 {3,D} {6,S} +3 Cd 0 {4,S} {2,D} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {1,S} {4,D} +6 Cd 0 {1,S} {2,S} {7,D} +7 Cd 0 {6,D} +8 Cd 0 {1,D} + + obenzoquinone -1 * C 0 {5,S} {6,S} {8,D} -2 Cd 0 {3,D} {6,S} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {1,S} {4,D} -6 C 0 {1,S} {2,S} {7,D} -7 Od 0 {6,D} -8 Od 0 {1,D} +1 * C 0 {5,S} {6,S} {8,D} +2 Cd 0 {3,D} {6,S} +3 Cd 0 {4,S} {2,D} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {1,S} {4,D} +6 C 0 {1,S} {2,S} {7,D} +7 Od 0 {6,D} +8 Od 0 {1,D} -six-twoin14-twoout -1 {Cd,CO} 0 {2,S} {6,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 * {Cd,CO} 0 {3,S} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {1,S} {5,D} -pbenzoquinone -1 * CO 0 {4,S} {5,S} -2 Cd 0 {5,D} {6,S} -3 Cd 0 {4,D} {6,S} -4 Cd 0 {1,S} {3,D} -5 Cd 0 {1,S} {2,D} -6 CO 0 {2,S} {3,S} pxylene -1 * Cd 0 {4,S} {5,S} {6,D} -2 Cd 0 {5,D} {7,S} -3 Cd 0 {4,D} {7,S} -4 Cd 0 {1,S} {3,D} -5 Cd 0 {1,S} {2,D} -6 Cd 0 {1,D} -7 Cd 0 {2,S} {3,S} {8,D} -8 Cd 0 {7,D} +1 * Cd 0 {4,S} {5,S} {6,D} +2 Cd 0 {5,D} {7,S} +3 Cd 0 {4,D} {7,S} +4 Cd 0 {1,S} {3,D} +5 Cd 0 {1,S} {2,D} +6 Cd 0 {1,D} +7 Cd 0 {3,S} {2,S} {8,D} +8 Cd 0 {7,D} -SevenMember -1 * R!H 0 {2,{S,D}} {7,{S,D}} -2 R!H 0 {1,{S,D}} {3,{S,D}} -3 R!H 0 {2,{S,D}} {4,{S,D}} -4 R!H 0 {3,{S,D}} {5,{S,D}} -5 R!H 0 {4,{S,D}} {6,{S,D}} -6 R!H 0 {5,{S,D}} {7,{S,D}} -7 R!H 0 {1,{S,D}} {6,{S,D}} -Cycloheptane -1 * Cs 0 {2,S} {7,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {1,S} {6,S} -Cycloheptene -1 * Cs 0 {2,S} {7,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {1,S} {6,S} -1,3-Cycloheptadiene -1 * Cs 0 {2,S} {7,S} -2 Cs 0 {1,S} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {5,D} {7,S} -7 Cs 0 {1,S} {6,S} +pbenzoquinone +1 * CO 0 {4,S} {5,S} +2 Cd 0 {5,D} {6,S} +3 Cd 0 {4,D} {6,S} +4 Cd 0 {1,S} {3,D} +5 Cd 0 {1,S} {2,D} +6 CO 0 {3,S} {2,S} -1,3,5-Cycloheptatriene -1 * Cs 0 {2,S} {7,S} -2 Cd 0 {1,S} {3,D} -3 Cd 0 {2,D} {4,S} -4 Cd 0 {3,S} {5,D} -5 Cd 0 {4,D} {6,S} -6 Cd 0 {5,S} {7,D} -7 Cd 0 {1,S} {6,D} -Cycloheptanone -1 * CO 0 {2,S} {7,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {1,S} {6,S} +//****************************** -EightMember -1 * R!H 0 {2,{S,D}} {8,{S,D}} -2 R!H 0 {1,{S,D}} {3,{S,D}} -3 R!H 0 {2,{S,D}} {4,{S,D}} -4 R!H 0 {3,{S,D}} {5,{S,D}} -5 R!H 0 {4,{S,D}} {6,{S,D}} -6 R!H 0 {5,{S,D}} {7,{S,D}} -7 R!H 0 {6,{S,D}} {8,{S,D}} -8 R!H 0 {1,{S,D}} {7,{S,D}} +12methylenecyclopentane +1 * Cd 0 {2,S} {5,S} {6,D} +2 Cd 0 {1,S} {3,S} {7,D} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} +6 Cd 0 {1,D} +7 Cd 0 {2,D} -Cyclooctane -1 * Cs 0 {2,S} {8,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} -1,3,5-Cyclooctatriene -1 * Cs 0 {2,S} {8,S} -2 Cs 0 {1,S} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {5,D} {7,S} -7 Cd 0 {6,S} {8,D} -8 Cd 0 {1,S} {7,D} -Cyclooctatetraene -1 * Cd 0 {2,D} {8,S} -2 Cd 0 {1,D} {3,S} -3 Cd 0 {2,S} {4,D} -4 Cd 0 {3,D} {5,S} -5 Cd 0 {4,S} {6,D} -6 Cd 0 {5,D} {7,S} -7 Cd 0 {6,S} {8,D} -8 Cd 0 {1,S} {7,D} -Cyclooctanone -1 * CO 0 {2,S} {8,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {1,S} {7,S} +butyrolactone +1 * CO 0 {2,S} {5,S} +2 Os 0 {1,S} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cs 0 {4,S} {1,S} -NineMember -1 * R!H 0 {2,{S,D}} {9,{S,D}} -2 R!H 0 {1,{S,D}} {3,{S,D}} -3 R!H 0 {2,{S,D}} {4,{S,D}} -4 R!H 0 {3,{S,D}} {5,{S,D}} -5 R!H 0 {4,{S,D}} {6,{S,D}} -6 R!H 0 {5,{S,D}} {7,{S,D}} -7 R!H 0 {6,{S,D}} {8,{S,D}} -8 R!H 0 {7,{S,D}} {9,{S,D}} -9 R!H 0 {1,{S,D}} {8,{S,D}} -Cyclononane -1 * Cs 0 {2,S} {9,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {1,S} {8,S} -Cyclononanone -1 * CO 0 {2,S} {9,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {1,S} {8,S} -TenMember -1 * R!H 0 {2,{S,D}} {10,{S,D}} -2 R!H 0 {1,{S,D}} {3,{S,D}} -3 R!H 0 {2,{S,D}} {4,{S,D}} -4 R!H 0 {3,{S,D}} {5,{S,D}} -5 R!H 0 {4,{S,D}} {6,{S,D}} -6 R!H 0 {5,{S,D}} {7,{S,D}} -7 R!H 0 {6,{S,D}} {8,{S,D}} -8 R!H 0 {7,{S,D}} {9,{S,D}} -9 R!H 0 {8,{S,D}} {10,{S,D}} -10 R!H 0 {1,{S,D}} {9,{S,D}} +25dihydrofuran +1 * Cs 0 {5,S} {2,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cs 0 {5,S} {3,S} +5 Os 0 {4,S} {1,S} -Cyclodecane -1 * Cs 0 {2,S} {10,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {8,S} {10,S} -10 Cs 0 {1,S} {9,S} -Cyclodecanone -1 * CO 0 {2,S} {10,S} -2 Cs 0 {1,S} {3,S} -3 Cs 0 {2,S} {4,S} -4 Cs 0 {3,S} {5,S} -5 Cs 0 {4,S} {6,S} -6 Cs 0 {5,S} {7,S} -7 Cs 0 {6,S} {8,S} -8 Cs 0 {7,S} {9,S} -9 Cs 0 {8,S} {10,S} -10 Cs 0 {1,S} {9,S} -Ring -1 * R 0 +12dioxolane +1 * Os 0 {5,S} {2,S} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {4,S} {2,S} +4 Cs 0 {5,S} {3,S} +5 Os 0 {4,S} {1,S} + + + + + +12dioxolene +1 * Os 0 {5,S} {2,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {4,S} {2,D} +4 Cs 0 {5,S} {3,S} +5 Os 0 {4,S} {1,S} + + + + +123trioxolane +1 * Os 0 {5,S} {2,S} +2 Os 0 {1,S} {3,S} +3 Cs 0 {4,S} {2,S} +4 Cs 0 {5,S} {3,S} +5 Os 0 {4,S} {1,S} + + + + +124trioxolane +1 * Os 0 {5,S} {2,S} +2 Cs 0 {1,S} {3,S} +3 Os 0 {4,S} {2,S} +4 Cs 0 {5,S} {3,S} +5 Os 0 {4,S} {1,S} + + + + +methylenecyclopentane +1 * Cd 0 {5,S} {2,S} {6,D} +2 Cs 0 {1,S} {3,S} +3 Cs 0 {4,S} {2,S} +4 Cs 0 {5,S} {3,S} +5 Cs 0 {4,S} {1,S} +6 Cd 0 {1,D} + +3-Methylenecyclopentene +1 * Cs 0 {2,S} {3,S} +2 Cs 0 {1,S} {4,S} +3 Cd 0 {1,S} {5,S} {6,D} +4 Cd 0 {2,S} {5,D} +5 Cd 0 {3,S} {4,D} +6 Cd 0 {3,D} + +4-Methylenecyclopentene +1 * Cs 0 {3,S} {4,S} +2 Cs 0 {3,S} {5,S} +3 Cd 0 {1,S} {2,S} {6,D} +4 Cd 0 {1,S} {5,D} +5 Cd 0 {2,S} {4,D} +6 Cd 0 {3,D} + +3,4-dimethylenecyclohexene +1 * C 0 {2,S} {3,S} +2 C 0 {1,S} {5,S} +3 Cd 0 {1,S} {4,S} {7,D} +4 Cd 0 {3,S} {6,S} {8,D} +5 Cd 0 {2,S} {6,D} +6 Cd 0 {4,S} {5,D} +7 Cd 0 {3,D} +8 Cd 0 {4,D} + +1,3-cyclooctadiene +1 * Cd 0 {2,D} {8,S} +2 Cd 0 {1,D} {3,S} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {3,D} {5,S} +5 Cs 0 {4,S} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {1,S} {7,S} + +1,4-cyclooctadiene +1 * Cd 0 {2,D} {8,S} +2 Cd 0 {1,D} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {4,D} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {1,S} {7,S} + +1,5-cyclooctadiene +1 * Cd 0 {2,D} {8,S} +2 Cd 0 {1,D} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cs 0 {3,S} {5,S} +5 Cd 0 {4,S} {6,D} +6 Cd 0 {5,D} {7,S} +7 Cs 0 {6,S} {8,S} +8 Cs 0 {1,S} {7,S} + +1,4-Cycloheptadiene +1 * C 0 {2,D} {7,S} +2 Cd 0 {1,D} {3,S} +3 Cs 0 {2,S} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {4,D} {6,S} +6 Cs 0 {5,S} {7,S} +7 Cs 0 {1,S} {6,S} + +// Sulfur containing rings +// Added by Aaron Vandeputte August 25th 2009 + + +// Three membered rings + +thiirene +1 * S 0 {2,S} {3,S} +2 C 0 {1,S} {3,D} +3 C 0 {1,S} {2,D} + +thiirane +1 * S 0 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 C 0 {1,S} {2,S} + +dithiirane +1 * S 0 {2,S} {3,S} +2 S 0 {1,S} {3,S} +3 C 0 {1,S} {2,S} + +trithiirane +1 * S 0 {2,S} {3,S} +2 S 0 {1,S} {3,S} +3 S 0 {1,S} {2,S} + + + +// Four membered rings + + + +thietane +1 * S 0 {2,S} {4,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {1,S} {3,S} + +1,2-dithietane +1 * S 0 {2,S} {4,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {1,S} {3,S} + +1,3-dithietane +1 * S 0 {2,S} {4,S} +2 C 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {1,S} {3,S} + +trithietane +1 * S 0 {2,S} {4,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {1,S} {3,S} + +tetrathietane +1 * S 0 {2,S} {4,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 S 0 {1,S} {3,S} + + + +// Five membered rings + + + +thiolane +1 * S 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {1,S} {4,S} + +2,3-dihydrothiophene +1 * S 0 {2,S} {5,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {2,D} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {1,S} {4,S} + +2,5-dihydrothiophene +1 * S 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 Cd 0 {2,S} {4,D} +4 Cd 0 {3,D} {5,S} +5 C 0 {1,S} {4,S} + +thiophene +1 * S 0 {2,S} {5,S} +2 Cd 0 {1,S} {3,D} +3 Cd 0 {2,D} {4,S} +4 Cd 0 {3,S} {5,D} +5 Cd 0 {1,S} {4,D} + +1,2-dithiolane +1 * S 0 {2,S} {5,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {1,S} {4,S} + +1,3-dithiolane +1 * S 0 {2,S} {5,S} +2 C 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {1,S} {4,S} + +1,2,3-trithiolane +1 * S 0 {2,S} {5,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {1,S} {4,S} + +1,2,4-trithiolane +1 * S 0 {2,S} {5,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 S 0 {3,S} {5,S} +5 C 0 {1,S} {4,S} + +tetrathiolane +1 * S 0 {2,S} {5,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 S 0 {3,S} {5,S} +5 C 0 {1,S} {4,S} + +pentathiolane +1 * S 0 {2,S} {5,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 S 0 {3,S} {5,S} +5 S 0 {1,S} {4,S} diff --git a/output/RMG_database/thermo_groups/Ring_Library.txt b/output/RMG_database/thermo_groups/Ring_Library.txt index 1472c3eeec..2923a63b28 100644 --- a/output/RMG_database/thermo_groups/Ring_Library.txt +++ b/output/RMG_database/thermo_groups/Ring_Library.txt @@ -1,119 +1,187 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// Ring Corrections library -// -//////////////////////////////////////////////////////////////////////////////// +///////////////////////////////////////////////////////////// +// +// Paul Yelvington, July 6, 2004 +// Symmetry number removed. Bi,Tri-cycles removed. +// Paul Yelvington, June 17, 2004 +// Added generic ring groups. Values refer to the cyclo-alkane. +// Jing Song, Feb, 17, 2004 +// change the original Ring_Correction.txt into +// Ring_Dictionary.txt, Ring_Tree.txt, and Ring_Library.txt +// To be consistent with other thermo databases +// +///////////////////////////////////////////////////////////// + +1 Cyclopropane 27.53 32.00880958 -3.227 -2.849 -2.536 -2.35 -2.191 -2.111 -1.76 0 0 0 Cyclopropane ring BENSON +2 Cyclopropene 55.47022422 33.32566974 -0.469 -0.789 -0.953 -1.107 -1.45 -1.696 -1.716 0 0 0 Cyclopropene ring BENSON +125 Cyclopropadiene 73.04 33.32566974 -0.469 -0.789 -0.953 -1.107 -1.45 -1.696 -1.716 0 0 0 Enthalpy from doi:10.1021/j100005a002 (S and Cp from Cyclopropene row above) +126 Cyclopropatriene 78.0 33.32566974 -0.469 -0.789 -0.953 -1.107 -1.45 -1.696 -1.716 0 0 0 Enthalpy from doi:10.1021/j100005a002 (S and Cp from Cyclopropene row above) +3 Methylene_cyclopropane 40.92 31.45066974 -2.1 -2.121 -2.081 -2.005 -1.98 -1.903 -1.541 0 0 0 Methylene cyclopropane ring BENSON +4 dioxirane 25.19771558 32.38766974 -3.099 -3.194 -3.095 -3.038 -3.281 -3.818 -1.346 0 0 0 +5 cyclopropanone 45.6 30.72466974 -2.274 -1.932 -1.307 -0.838 -1.06 -1.032 -0.271 0 0 0 +6 12Methylenecyclopropane 51.47110208 35.35866974 -2.326 -3.139 -3.361 -3.148 -2.736 -2.412 -1.706 0 0 0 +7 2(co)oxirane 40.76989009 34.529 0.147 -1.715 -2.067 -2.254 -2.546 -2.592 -1.488 0 0 0 +8 cyclopropanedione 67.29752019 38.91066974 2.85 1.69 0.674 -0.137 -1.157 -2.068 0.878 0 0 0 +9 cyclopropenone 56.77399816 35.61566974 -0.734 -1.275 -1.673 -1.861 -2.134 -2.557 -1.78 0 0 0 +10 methylenecyclopropene 69.3159927 39.88566974 0.457 -0.093 -0.645 -1.124 -1.936 -2.246 -2.962 0 0 0 +11 methylenecyclopropanone 57.7945766 37.18 -0.13 -1.101 -1.774 -2.139 -2.509 -2.858 -0.084 0 0 0 +12 methyleneoxirane 36.05425989 29.893 -2.101 -2.381 -2.338 -2.236 -2.424 -2.639 -2.068 0 0 0 +13 Cyclobutane 26.2 29.8 -4.61 -3.89 -3.14 -2.64 -1.88 -1.38 -0.67 0 0 0 Cyclobutane ring BENSON +14 Cyclobutene 29.84 29.86766974 -3.038 -2.783 -2.423 -2.153 -1.888 -1.694 -1.258 0 0 0 Cyclobutene ring BENSON +15 12dioxetane 28.07355355 29.02166974 -3.586 -4.031 -3.818 -3.503 -3.252 -3.45 1.262 0 0 0 +16 dioxerene 24.44132324 29.78266974 -3.375 -4.281 -4.206 -4.037 -3.926 -3.327 -2.473 0 0 0 +17 methylenecyclobutane 26.9 28.88866974 -3.91 -3.339 -2.739 -2.2 -1.51 -1.051 -62.52 0 0 0 +18 2methyleneoxetane 23.79 25.597 -3.33 -3.553 -3.213 -2.78 -2.445 -2.331 0.556 0 0 0 +19 cyclobutadiene 77.21353163 36.43033948 -2.336 -3.24 -3.526 -3.419 -3.071 -2.761 -2.346 0 0 0 +20 12methylenecyclobutane 28.04 31.48766974 -4.313 -4.605 -4.416 -3.887 -3.024 -2.355 -1.276 0 0 0 +21 Cyclopentane 6.3 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 Cyclopentane ring BENSON +22 Cyclopentene 5.97 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Cyclopentene ring BENSON +23 Cyclopentadiene 6.05 27.98213548 -3.784497608 -3.72708134 -3.268803828 -2.743827751 -2.053588517 -1.654641148 -0.987559809 0 0 0 Cyclopentadiene ring BENSON +24 12methylenecyclopentane 6.67 31.384 -4.844 -5.197 -4.882 -4.175 -2.988 -2.088 -0.655 0 0 0 +25 butyrolactone 7.92 27.45466974 -5.836 -5.134 -4.114 -3.222 -2.341 -1.822 1.888 0 0 0 +26 25dihydrofuran 4.236743497 25.15043142 -3.946 -3.361 -2.438 -1.799 -1.458 -1.056 -0.254 0 0 0 +27 12dioxolane 6.053830707 25.05543142 -4.95 -4.859 -4.265 -3.679 -3.089 -3.091 1.915 0 0 0 +28 12dioxolene 4.568530962 29.97 -4.159 -4.213 -3.754 -3.376 -3.14 -2.919 -1.982 0 0 0 +29 123trioxolane 10.19707101 23.316 -2.566 -3.543 -3.344 -2.829 -2.487 -2.78 2.13 0 0 0 +30 124trioxolane 9.4531912 25.11043142 -5.648 -4.764 -3.63 -2.89 -2.711 -2.859 2.25 0 0 0 +31 methylenecyclopentane 5.21 24.62866974 -5.861 -4.909 -3.91 -3.01 -1.769 -0.969 0 0 0 0 +32 Cyclohexane 0.08 18.12768375 -5.8 -4.1 -2.9 -1.3 1.08 2.16 3 0 0 0 Cyclohexane ring BENSON https://sourceforge.net/forum/forum.php?thread_id=2801737&forum_id=904254 +33 Cyclohexene 1.17 21.21143142 -5.1 -4.3 -3.3 -2.5 -1.4 -0.7 0.4 0 0 0 Cyclohexene ring BENSON +34 1,3-Cyclohexadiene 3.78 23.98243142 -4.8 -4.7 -4.2 -3.5 -2.5 -1.8 -0.7 0 0 0 1,3-Cyclohexadiene ring BENSON +35 1,4-Cyclohexadiene 0.52 25.38486284 -3.4 -3.2 -2.6 -1.9 -1.2 -0.8 0.2 0 0 0 1,4-Cyclohexadiene ring BENSON +36 14methylenecyclohexane 1.23 15.73143142 -6 -5.349 -4.468 -3.521 -2.203 -1.238 0.384 0 0 0 +37 36dihydro2hpyran 1.43 19.2 -4.4 -4 -3 -2.2 -1.5 -0.8 2.3 0 0 0 +38 12dioxane 3.9 19.64243142 -5.66 -5.11 -4.17 -3.36 -2.52 -2.4 2.76 0 0 0 +39 36dihydro12dioxin 3.32 18.72 -5.45 -4.66 -3.81 -3.16 -2.65 -2.68 -1.53 0 0 0 +40 34dihydro12dioxin 1.07 20.3 -4.7 -4.9 -4.3 -3.7 -3.11 -2.62 0.62 0 0 0 +41 14dioxin 11.71 27.6 -5.9 -7.5 -7.5 -7.5 -6.8 -5.6 -4.2 -2.9 0 0 +42 124trioxane 3.6 19.9 -4.68 -4.07 -2.95 -2.09 -1.73 -1.8 5.2 0 0 0 +43 123trioxane 4.87 17.2 -2.08 -2.81 -2.55 -1.93 -1.55 -1.9 3.09 0 0 0 +44 124trioxene 6.98 24.5 -5.51 -5.86 -5.48 -4.98 -4.44 -4.15 -0.75 0 0 0 +45 123trioxene 4 21.57 -1.73 -2.67 -2.62 -2.27 -2.14 -2.08 -0.97 0 0 0 +46 13cyclohexadiene5methylene -4.78 28.295 -5.437 -6.088 -5.788 -4.994 -3.626 -2.664 -1.187 0 0 0 +47 14cyclohexadiene3methylene -2.31 27.775 -2.818 -2.82 -2.578 -2.314 -2.091 -1.771 -1.49 0 0 0 +48 24cyclohexadienone -10.77000001 29.286 -3.46 -4.214 -4.306 -4.049 -3.424 -3.243 0.32 0 0 0 +49 25cyclohexadienone -7.63 22.52643142 -3.3 -3.342 -3.034 -2.574 -1.976 -1.883 -0.24 0 0 0 +50 fg6 -4.62 28.901 -5.597 -6.43 -6.331 -5.573 -4.198 -3.361 -1.155 0 0 0 +51 oxylene 4.16 32.519 -2.078 -2.192 -2.249 -2.275 -2.541 -2.331 -2.797 0 0 0 +52 pxylene 1.16 31.34986284 -2.139 -2.309 -2.384 -2.407 -2.643 -2.403 -2.826 0 0 0 +53 pbenzoquinone 15.52 24.92386284 -2.957 -3.282 -3.278 -2.934 -2.427 -2.627 -0.312 0 0 0 +54 obenzoquinone 11 25.331 -2.887 -3.225 -3.233 -2.897 -2.4 -2.365 -0.077 0 0 0 +55 Cycloheptane 6.4 15.9 -9.1 0 0 0 0 0 0 0 0 0 Cycloheptane ring BENSON +56 Cycloheptene 5.4 15.6 -9.1 0 0 0 0 0 0 0 0 0 Cycloheptene ring BENSON Cp 300K copied from cycloheptane +57 1,3-Cycloheptadiene 6.6 0 0 0 0 0 0 0 0 0 0 0 1,3-Cycloheptadiene ring BENSON +58 1,3,5-Cycloheptatriene 4.7 23.7 0 0 0 0 0 0 0 0 0 0 1,3,5-Cycloheptatriene ring BENSON +//59 Cyclooctane 9.9 16.5 -10.6 0 0 0 0 0 0 0 0 0 Cyclooctane ring BENSON +59 Cyclooctane 10.5 16.63 -8.8 -7.5 -5.9 -4.5 -2.3 -0.8 1.4 0 0 0 Updated AG Vandeputte (good agreement with BENSON correction but explicit for cyclooctane from CBS-QB3 isodesmic reaction and B3LYP/cbsb7 for S and cp, results in perfect agreement with calculations of Dorofeeva et al.) +//60 cis-Cyclooctene 6 12.0 -10.6 0 0 0 0 0 0 0 0 0 cis-Cyclooctene ring BENSON Cp 300K copied from cyclo-octane +60 cis-Cyclooctene 6.8 13.01 -6.9 -5.8 -4.6 -3.4 -1.8 -0.7 1.2 0 0 0 Updated AG Vandeputte (CBS-QB3 isodesmic reaction and B3LYP/cbsb7 for S and cp) +//61 trans-Cyclooctene 15.3 0 0 0 0 0 0 0 0 0 0 0 trans-Cyclooctene ring BENSON +62 1,3,5-Cyclooctatriene 8.9 13.89 -4.9 -4.3 -3.3 -2.5 -1.3 -0.5 1.0 0 0 0 1,3,5-Cyclooctatriene ring BENSON, S and cp from 1,4-cyclooctadiene +63 Cyclooctatetraene 17.1 13.89 -4.9 -4.3 -3.3 -2.5 -1.3 -0.5 1.0 0 0 0 Cyclooctatetraene ring BENSON, S and cp from 1,4-cyclooctadiene +64 Cyclononane 12.8 0 0 0 0 0 0 0 0 0 0 0 Cyclononane ring BENSON +//65 cis-Cyclononene 9.9 0 0 0 0 0 0 0 0 0 0 0 cis-Cyclononene ring BENSON +//66 trans-Cyclononene 12.8 0 0 0 0 0 0 0 0 0 0 0 trans-Cyclononene ring BENSON +67 Cyclodecane 12.6 0 0 0 0 0 0 0 0 0 0 0 Cyclodecane ring BENSON +//68 Cyclododecane 4.4 0 0 0 0 0 0 0 0 0 0 0 Cyclododecane ring BENSON +69 Ethylene_oxide 26.82 31.17666974 -1.891 -2.459 -2.221 -1.969 -1.965 -1.759 2.564 0 0 0 CY/C2O from THERM (Dorofeeva, 92) Cp1500 est. as Cp1000 +70 Oxetane 25.08 28.54866974 -4.08 -4.28 -3.636 -3.016 -2.451 -1.896 2.84 0 0 0 CY/C3O from THERM (Dorofeeva, 92) Cp1500 est. as Cp1000 +71 Tetrahydrofuran 5.96 21.16243142 -5.93 -5.71 -4.67 -3.721 -2.689 -1.856 3.213 0 0 0 CY/C4O from THERM (Dorofeeva, 92) Cp1500 est. as Cp1000 +//72 Tetrahydro-2H-pyran 0.8 17.18 -6.02 -5.48 -4.18 -2.98 -1.56 -0.48 -0.48 0 0 0 CY/C5O from THERM (Dorofeeva, 92) Cp1500 est. as Cp1000 +73 1,3-Dioxane 1.88 16.19243142 -6.28 -5.951 -4.458 -3.15 -1.967 -0.83 6.799 0 0 0 1,3-Dioxane ring BENSON +74 1,4-Dioxane 3.4 17.80486284 -4.6 -5 -3.8 -2.6 -1.5 -0.4 8.9 0 0 0 1,4-Dioxane ring BENSON +75 1,3,5-Trioxane 4.09 16.19525233 -7.01 -5.719 -3.632 -2.189 -1.525 -0.624 7.031 0 0 0 1,3,5-Trioxane ring BENSON +76 2,3-Dihydrofuran 4.57 23.83 -5.56 -5.96 -5.695 -5.144 -4.218 -3.708 -0.284 0 0 0 2,3-Dihydrofuran ring BENSON +77 1,3-Dioxolane 5.13 20.40213548 -5.655 -6.405 -6.306 -6.405 -7.631 -8.27 -3.21 0 0 0 1,3-Dioxolane ring BENSON +78 Furan 6.89 30.08566974 -6.058 -7.002 -6.774 -6.09 -4.988 -3.95 -2.882 0 0 0 Furan ring BENSON +79 3,4-Dihydro-2H-pyran 3.94 22.01 -6.26 -6.496 -5.96 -5.142 -3.74 -2.915 0.529 0 0 0 3,4-Dihydro-2H-pyran ring BENSON +80 Dihydro-2,5-furandione 1.4 37.76466974 -5.235 -4.726 -3.615 -1.82 -1.835 -1.084 1.104 0 0 0 Dihydro-2,5-furandione ring BENSON +//81 Pentanedioic_anhydride 0.8 0 0 0 0 0 0 0 0 0 0 0 Pentanedioic anhydride ring BENSON +82 2,5-Furandione 3.6 0 0 0 0 0 0 0 0 0 0 0 2,5-Furandione ring BENSON +83 Beta-Propiolactone 22.98 30.392 -4.434 -4.019 -3.31 -2.703 -2.253 -2.012 1.3 0 0 0 Beta-Propiolactone ring BENSON +84 4-Methylene-2-oxetanone 16.94 35.47700923 -1.912 -1.903 -1.567 -1.378 -1.566 -1.528 1.547 0 0 0 4-Methylene-2-oxetanone ring BENSON +85 Cyclobutanone 22.53 29.83366974 -5.62 -4.96 -3.744 -2.671 -1.962 -1.415 -0.3 0 0 0 Cyclobutanone ring BENSON +86 Cyclopentanone 4.47 24.62866974 -6.06 -4.927 -3.392 -2.097 -1.093 -0.322 1.29 0 0 0 Cyclopentanone ring BENSON +87 Cyclohexanone 1.29 19.1 -5.4 -3.9 -2.3 -1 0.1 0.9 0 0 0 0 Cyclohexanone ring BENSON +88 Cycloheptanone 2.3 0 0 0 0 0 0 0 0 0 0 0 Cycloheptanone ring BENSON +89 Cyclooctanone 1.5 0 0 0 0 0 0 0 0 0 0 0 Cyclooctanone ring BENSON +90 Cyclononanone 4.7 0 0 0 0 0 0 0 0 0 0 0 Cyclononanone ring BENSON +91 Cyclodecanone 3.6 0 0 0 0 0 0 0 0 0 0 0 Cyclodecanone ring BENSON +//92 Cycloundecanone 4.4 0 0 0 0 0 0 0 0 0 0 0 Cycloundecanone ring BENSON +//93 Cyclododecanone 3 0 0 0 0 0 0 0 0 0 0 0 Cyclododecanone ring BENSON +//94 Cyclo(C15)anone 2.1 0 0 0 0 0 0 0 0 0 0 0 Cyclo(C15)anone ring BENSON +//95 Cyclo(C17)anone 1.1 0 0 0 0 0 0 0 0 0 0 0 Cyclo(C17)anone ring BENSON +// added following nodes (pey) +96 Ring 0 0 0 0 0 0 0 0 0 0 0 0 Dummy Root +97 ThreeMember Cyclopropane +98 FourMember Cyclobutane +99 FiveMember Cyclopentane +100 SixMember Cyclohexane +101 SevenMember Cycloheptane +102 EightMember Cyclooctane +103 NineMember Cyclononane +104 TenMember Cyclodecane +105 sixnosidedouble Cyclohexane +106 six-sidedoubles 10 10 10 10 10 10 10 10 0 0 0 0 +107 six-onesidedouble Cyclohexanone +108 sixmembd-allsingles-twosidedoubles-para 14methylenecyclohexane +109 sixmembd-allsingles-twosidedoubles-ortho six-sidedoubles +110 sixmembd-allsingles-twosidedoubles-meta six-sidedoubles +111 Oxane 0.7 18.8 -6 -5.5 -4.2 -3 -1.6 -0.5 4.9 0 0 0 +112 24dihydro13dioxin 3.1 20.2 -5.5 -5.1 -4.2 -3.4 -2.8 -2.3 0.9 0 0 0 +113 23dihydro14dioxin 7.9 19.3 -6.3 -7.5 -7.5 -6.9 -5.5 -4.9 0.7 0 0 0 +114 six-inringonedouble Cyclohexene +115 six-inringtwodouble-13 1,3-Cyclohexadiene +116 six-inringtwodouble-14 1,4-Cyclohexadiene +117 six-inringtwodouble-12 10 10 10 10 10 10 10 10 10 0 0 0 +118 six-oneside-twoindoubles-25 14cyclohexadiene3methylene +119 six-oneside-twoindoubles-24 13cyclohexadiene5methylene +120 six-twoin13-twoout oxylene +121 six-twoin14-twoout pxylene +122 Fulvene 14.73 34.1 -3.1 -3.4 -3.4 -3.2 -3 -2.6 -2.6 0 0 0 +//37 Ethylene_oxide 26.9 30.5 -2 -2.8 -3 -2.6 -2.3 -2.3 -2.3 0 0 0 Ethylene oxide ring BENSON Cp1500 est. as Cp1000 +//38 Oxetane 25.7 27.7 -4.6 -5 -4.2 -3.5 -2.5 0.2 0.2 0 0 0 Oxetane ring BENSON Cp1500 est. as Cp1000 +//39 Tetrahydrofuran 5.9 0 0 0 0 0 0 0 0 0 0 0 Tetrahydrofuran ring BENSON +//40 Tetrahydro-2H-pyran 0.5 0 0 0 0 0 0 0 0 0 0 0 Tetrahydro-2H-pyran ring BENSON +123 3-Methylenecyclopentene 6.2 28.9 -4.9 -4.8 -4.4 -3.7 -2.7 -2 -0.9 0 0 0 Copied from 4-methylenecyclopentene +124 4-Methylenecyclopentene 6.2 28.9 -4.9 -4.8 -4.4 -3.7 -2.7 -2 -0.9 0 0 0 //Sandeep Sharma Ph.D +125 3,4-dimethylenecyclohexene 4.2 32.5 -2.1 -2.2 -2.2 -2.3 -2.5 -2.3 -0.3 0 0 0 //Copied from o-xylene +//126 1,3-cyclooctadiene 6.1 12.0 -10.6 0 0 0 0 0 0 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclooctane +//127 1,4-cyclooctadiene 6.1 12.0 -10.6 0 0 0 0 0 0 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclooctane +//128 1,5-cyclooctadiene 6.1 12.0 -10.6 0 0 0 0 0 0 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cyclooctane +126 1,3-cyclooctadiene 1,4-cyclooctadiene +127 1,4-cyclooctadiene 8.2 13.89 -4.9 -4.3 -3.3 -2.5 -1.3 -0.5 1.0 0 0 0 Updated AG Vandeputte (CBS-QB3 isodesmic reaction and B3LYP/cbsb7 for S and cp) +128 1,5-cyclooctadiene 1,4-cyclooctadiene +129 1,4-Cycloheptadiene 4.3 15.9 -9.1 0 0 0 0 0 0 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cycloheptane +133 thiirane 17.82 28.57 -3.02 -2.54 -2.13 -1.81 -1.49 -1.26 -0.96 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +134 dithiirane 21.37 31.73 -7.26 -6.35 -5.37 -4.63 -3.67 -3.08 -2.21 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +135 trithiirane 33.01 34.89 -6.97 -6.66 -6.40 -6.29 -6.10 -5.72 -4.28 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +136 thietane 19.82 25.35 -4.42 -3.66 -2.92 -2.30 -1.53 -1.01 -0.30 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +137 1,2-dithietane 23.45 24.44 -4.24 -3.62 -3.13 -2.69 -2.11 -1.62 -0.79 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +138 1,3-dithietane 16.87 29.55 -11.59 -9.53 -7.27 -5.52 -3.34 -2.19 -0.96 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +139 trithietane 30.77 29.05 -8.81 -7.66 -6.51 -5.66 -4.53 -3.75 -2.33 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +140 tetrathietane 43.10 32.19 -7.92 -7.46 -7.14 -6.99 -6.77 -6.27 -4.36 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +141 thiolane 2.02 20.68 -5.61 -4.54 -3.51 -2.63 -1.49 -0.73 0.32 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +142 2,3-dihydrothiophene 3.37 24.24 -5.58 -4.63 -3.67 -2.89 -1.90 -1.26 -0.41 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +143 2,5-dihydrothiophene 2.19 28.23 -10.84 -9.28 -7.17 -5.42 -3.18 -1.97 -0.74 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +144 thiophene -17.22 23.78 -5.15 -3.75 -2.70 -2.03 -1.45 -1.14 -0.76 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +145 1,2-dithiolane 23.29 23.78 -5.15 -6.27 -7.52 -8.83 -11.39 -13.48 -16.94 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +146 1,3-dithiolane 0.48 22.84 -8.45 -6.68 -4.91 -3.49 -1.72 -0.70 0.45 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +147 1,2,3-trithiolane 9.12 22.01 -5.51 -4.63 -3.98 -3.49 -2.82 -2.20 -0.88 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +148 1,2,4-trithiolane 4.40 24.39 -11.78 -9.58 -7.37 -5.67 -3.50 -2.26 -0.71 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +149 tetrathiolane 10.72 26.56 -9.82 -8.46 -7.22 -6.33 -5.17 -4.28 -2.40 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +150 pentathiolane 17.23 30.31 -8.87 -8.30 -7.89 -7.72 -7.45 -6.84 -4.46 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009 +151 thiirene 52.44 34.28 -1.13 -3.80 -6.26 -8.36 -11.65 -14.12 -18.01 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 20009 +152 Cyclopentatriene 70.16 36.76 -4.08 -4.69 -4.58 -4.25 -3.54 -3.08 -2.47 0 0 0 CBS-QB3 isodesmic reaction approach allene + 2-butene = cyclopentatriene + 2 CH4, DHr = 220.8 kJ mol-1, exp data from NIST +153 six-inringthreedouble 36.04 26.47 -4.21 -4.32 -3.9 -3.46 -2.71 -2.25 -1.38 0 0 0 CBS-QB3 isodesmic reaction approach C1=CC=CCC=1 + 3 ethane + ethene = allene + 2 2-butene + propane + +//154 Bicyclopentane 6.3 22.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 A.G. Vandeputte, to bring the entropy of 2 adjacent cyclics in better agreement with the calculated data, -5 cal / mol K +//155 Bicyclopentene_1 6.3 17.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 +//156 Bicyclopentene_2 6.3 17.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 +//157 Bicyclopentene_3 6.3 17.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 +//158 Bicyclopentadiene_11 5.97 15.83 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 +//159 Bicyclopentadiene_12 5.97 15.83 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 +//160 Bicyclopentadiene_13 5.97 20.83 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 +//161 Bicyclopentadiene_21 5.97 20.83 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 +//162 Bicyclopentadiene_22 5.97 15.83 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 +//163 Bicyclopentadiene_31 5.97 20.83 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 -1 Cyclopropane 27.53 32.0088 -3.227 -2.849 -2.536 -2.35 -2.191 -2.111 -1.76 0 0 0 Cyclopropane ring BENSON -2 Cyclopropene 55.4702 33.3257 -0.469 -0.789 -0.953 -1.107 -1.45 -1.696 -1.716 0 0 0 Cyclopropene ring BENSON -3 Methylene_cyclopropane 40.92 31.4507 -2.1 -2.121 -2.081 -2.005 -1.98 -1.903 -1.541 0 0 0 Methylene cyclopropane ring BENSON -4 dioxirane 25.1977 32.3877 -3.099 -3.194 -3.095 -3.038 -3.281 -3.818 -1.346 0 0 0 -5 cyclopropanone 45.6 30.7247 -2.274 -1.932 -1.307 -0.838 -1.06 -1.032 -0.271 0 0 0 -6 12Methylenecyclopropane 51.4711 35.3587 -2.326 -3.139 -3.361 -3.148 -2.736 -2.412 -1.706 0 0 0 -7 2(co)oxirane 40.7699 34.529 0.147 -1.715 -2.067 -2.254 -2.546 -2.592 -1.488 0 0 0 -8 cyclopropanedione 67.2975 38.9107 2.85 1.69 0.674 -0.137 -1.157 -2.068 0.878 0 0 0 -9 cyclopropenone 56.774 35.6157 -0.734 -1.275 -1.673 -1.861 -2.134 -2.557 -1.78 0 0 0 -10 methylenecyclopropene 69.316 39.8857 0.457 -0.093 -0.645 -1.124 -1.936 -2.246 -2.962 0 0 0 -11 methylenecyclopropanone 57.7946 37.18 -0.13 -1.101 -1.774 -2.139 -2.509 -2.858 -0.084 0 0 0 -12 methyleneoxirane 36.0543 29.893 -2.101 -2.381 -2.338 -2.236 -2.424 -2.639 -2.068 0 0 0 -13 Cyclobutane 26.2 29.8 -4.61 -3.89 -3.14 -2.64 -1.88 -1.38 -0.67 0 0 0 Cyclobutane ring BENSON -14 Cyclobutene 29.84 29.8677 -3.038 -2.783 -2.423 -2.153 -1.888 -1.694 -1.258 0 0 0 Cyclobutene ring BENSON -15 12dioxetane 28.0736 29.0217 -3.586 -4.031 -3.818 -3.503 -3.252 -3.45 1.262 0 0 0 -16 dioxerene 24.4413 29.7827 -3.375 -4.281 -4.206 -4.037 -3.926 -3.327 -2.473 0 0 0 -17 methylenecyclobutane 26.9 28.8887 -3.91 -3.339 -2.739 -2.2 -1.51 -1.051 -62.52 0 0 0 -18 2methyleneoxetane 23.79 25.597 -3.33 -3.553 -3.213 -2.78 -2.445 -2.331 0.556 0 0 0 -19 cyclobutadiene 77.2135 36.4303 -2.336 -3.24 -3.526 -3.419 -3.071 -2.761 -2.346 0 0 0 -20 12methylenecyclobutane 28.04 31.4877 -4.313 -4.605 -4.416 -3.887 -3.024 -2.355 -1.276 0 0 0 -21 Cyclopentane 6.3 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 Cyclopentane ring BENSON -22 Cyclopentene 5.97 25.8284 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 Cyclopentene ring BENSON -23 Cyclopentadiene 6.05 27.9821 -3.7845 -3.72708 -3.2688 -2.74383 -2.05359 -1.65464 -0.98756 0 0 0 Cyclopentadiene ring BENSON -24 12methylenecyclopentane 6.67 31.384 -4.844 -5.197 -4.882 -4.175 -2.988 -2.088 -0.655 0 0 0 -25 butyrolactone 7.92 27.4547 -5.836 -5.134 -4.114 -3.222 -2.341 -1.822 1.888 0 0 0 -26 25dihydrofuran 4.23674 25.1504 -3.946 -3.361 -2.438 -1.799 -1.458 -1.056 -0.254 0 0 0 -27 12dioxolane 6.05383 25.0554 -4.95 -4.859 -4.265 -3.679 -3.089 -3.091 1.915 0 0 0 -28 12dioxolene 4.56853 29.97 -4.159 -4.213 -3.754 -3.376 -3.14 -2.919 -1.982 0 0 0 -29 123trioxolane 10.1971 23.316 -2.566 -3.543 -3.344 -2.829 -2.487 -2.78 2.13 0 0 0 -30 124trioxolane 9.45319 25.1104 -5.648 -4.764 -3.63 -2.89 -2.711 -2.859 2.25 0 0 0 -31 methylenecyclopentane 5.21 24.6287 -5.861 -4.909 -3.91 -3.01 -1.769 -0.969 0 0 0 0 -32 Cyclohexane 0.08 18.1277 -5.8 -4.1 -2.9 -1.3 1.08 2.16 3 0 0 0 Cyclohexane ring BENSON https: -33 Cyclohexene 1.17 21.2114 -5.1 -4.3 -3.3 -2.5 -1.4 -0.7 0.4 0 0 0 Cyclohexene ring BENSON -34 1,3-Cyclohexadiene 3.78 23.9824 -4.8 -4.7 -4.2 -3.5 -2.5 -1.8 -0.7 0 0 0 1,3-Cyclohexadiene ring BENSON -35 1,4-Cyclohexadiene 0.52 25.3849 -3.4 -3.2 -2.6 -1.9 -1.2 -0.8 0.2 0 0 0 1,4-Cyclohexadiene ring BENSON -36 14methylenecyclohexane 1.23 15.7314 -6 -5.349 -4.468 -3.521 -2.203 -1.238 0.384 0 0 0 -37 36dihydro2hpyran 1.43 19.2 -4.4 -4 -3 -2.2 -1.5 -0.8 2.3 0 0 0 -38 12dioxane 3.9 19.6424 -5.66 -5.11 -4.17 -3.36 -2.52 -2.4 2.76 0 0 0 -39 36dihydro12dioxin 3.32 18.72 -5.45 -4.66 -3.81 -3.16 -2.65 -2.68 -1.53 0 0 0 -40 34dihydro12dioxin 1.07 20.3 -4.7 -4.9 -4.3 -3.7 -3.11 -2.62 0.62 0 0 0 -41 14dioxin 11.71 27.6 -5.9 -7.5 -7.5 -7.5 -6.8 -5.6 -4.2 -2.9 0 0 -42 124trioxane 3.6 19.9 -4.68 -4.07 -2.95 -2.09 -1.73 -1.8 5.2 0 0 0 -43 123trioxane 4.87 17.2 -2.08 -2.81 -2.55 -1.93 -1.55 -1.9 3.09 0 0 0 -44 124trioxene 6.98 24.5 -5.51 -5.86 -5.48 -4.98 -4.44 -4.15 -0.75 0 0 0 -45 123trioxene 4 21.57 -1.73 -2.67 -2.62 -2.27 -2.14 -2.08 -0.97 0 0 0 -46 13cyclohexadiene5methylene -4.78 28.295 -5.437 -6.088 -5.788 -4.994 -3.626 -2.664 -1.187 0 0 0 -47 14cyclohexadiene3methylene -2.31 27.775 -2.818 -2.82 -2.578 -2.314 -2.091 -1.771 -1.49 0 0 0 -48 24cyclohexadienone -10.77 29.286 -3.46 -4.214 -4.306 -4.049 -3.424 -3.243 0.32 0 0 0 -49 25cyclohexadienone -7.63 22.5264 -3.3 -3.342 -3.034 -2.574 -1.976 -1.883 -0.24 0 0 0 -50 fg6 -4.62 28.901 -5.597 -6.43 -6.331 -5.573 -4.198 -3.361 -1.155 0 0 0 -51 oxylene 4.16 32.519 -2.078 -2.192 -2.249 -2.275 -2.541 -2.331 -2.797 0 0 0 -52 pxylene 1.16 31.3499 -2.139 -2.309 -2.384 -2.407 -2.643 -2.403 -2.826 0 0 0 -53 pbenzoquinone 15.52 24.9239 -2.957 -3.282 -3.278 -2.934 -2.427 -2.627 -0.312 0 0 0 -54 obenzoquinone 11 25.331 -2.887 -3.225 -3.233 -2.897 -2.4 -2.365 -0.077 0 0 0 -55 Cycloheptane 6.4 15.9 0 0 0 0 0 0 0 0 0 0 Cycloheptane ring BENSON -56 Cycloheptene 5.4 0 0 0 0 0 0 0 0 0 0 0 Cycloheptene ring BENSON -57 1,3-Cycloheptadiene 6.6 0 0 0 0 0 0 0 0 0 0 0 1,3-Cycloheptadiene ring BENSON -58 1,3,5-Cycloheptatriene 4.7 23.7 0 0 0 0 0 0 0 0 0 0 1,3,5-Cycloheptatriene ring BENSON -59 Cyclooctane 9.9 16.5 0 0 0 0 0 0 0 0 0 0 Cyclooctane ring BENSON -62 1,3,5-Cyclooctatriene 8.9 0 0 0 0 0 0 0 0 0 0 0 1,3,5-Cyclooctatriene ring BENSON -63 Cyclooctatetraene 17.1 0 0 0 0 0 0 0 0 0 0 0 Cyclooctatetraene ring BENSON -64 Cyclononane 12.8 0 0 0 0 0 0 0 0 0 0 0 Cyclononane ring BENSON -67 Cyclodecane 12.6 0 0 0 0 0 0 0 0 0 0 0 Cyclodecane ring BENSON -69 Ethylene_oxide 26.82 31.1767 -1.891 -2.459 -2.221 -1.969 -1.965 -1.759 2.564 0 0 0 CY/C2O from THERM (Dorofeeva, 92) Cp1500 est. as Cp1000 -70 Oxetane 25.08 28.5487 -4.08 -4.28 -3.636 -3.016 -2.451 -1.896 2.84 0 0 0 CY/C3O from THERM (Dorofeeva, 92) Cp1500 est. as Cp1000 -71 Tetrahydrofuran 5.96 21.1624 -5.93 -5.71 -4.67 -3.721 -2.689 -1.856 3.213 0 0 0 CY/C4O from THERM (Dorofeeva, 92) Cp1500 est. as Cp1000 -73 1,3-Dioxane 1.88 16.1924 -6.28 -5.951 -4.458 -3.15 -1.967 -0.83 6.799 0 0 0 1,3-Dioxane ring BENSON -74 1,4-Dioxane 3.4 17.8049 -4.6 -5 -3.8 -2.6 -1.5 -0.4 8.9 0 0 0 1,4-Dioxane ring BENSON -75 1,3,5-Trioxane 4.09 16.1953 -7.01 -5.719 -3.632 -2.189 -1.525 -0.624 7.031 0 0 0 1,3,5-Trioxane ring BENSON -76 2,3-Dihydrofuran 4.57 23.83 -5.56 -5.96 -5.695 -5.144 -4.218 -3.708 -0.284 0 0 0 2,3-Dihydrofuran ring BENSON -77 1,3-Dioxolane 5.13 20.4021 -5.655 -6.405 -6.306 -6.405 -7.631 -8.27 -3.21 0 0 0 1,3-Dioxolane ring BENSON -78 Furan 6.89 30.0857 -6.058 -7.002 -6.774 -6.09 -4.988 -3.95 -2.882 0 0 0 Furan ring BENSON -79 3,4-Dihydro-2H-pyran 3.94 22.01 -6.26 -6.496 -5.96 -5.142 -3.74 -2.915 0.529 0 0 0 3,4-Dihydro-2H-pyran ring BENSON -80 Dihydro-2,5-furandione 1.4 37.7647 -5.235 -4.726 -3.615 -1.82 -1.835 -1.084 1.104 0 0 0 Dihydro-2,5-furandione ring BENSON -82 2,5-Furandione 3.6 0 0 0 0 0 0 0 0 0 0 0 2,5-Furandione ring BENSON -83 Beta-Propiolactone 22.98 30.392 -4.434 -4.019 -3.31 -2.703 -2.253 -2.012 1.3 0 0 0 Beta-Propiolactone ring BENSON -84 4-Methylene-2-oxetanone 16.94 35.477 -1.912 -1.903 -1.567 -1.378 -1.566 -1.528 1.547 0 0 0 4-Methylene-2-oxetanone ring BENSON -85 Cyclobutanone 22.53 29.8337 -5.62 -4.96 -3.744 -2.671 -1.962 -1.415 -0.3 0 0 0 Cyclobutanone ring BENSON -86 Cyclopentanone 4.47 24.6287 -6.06 -4.927 -3.392 -2.097 -1.093 -0.322 1.29 0 0 0 Cyclopentanone ring BENSON -87 Cyclohexanone 1.29 19.1 -5.4 -3.9 -2.3 -1 0.1 0.9 0 0 0 0 Cyclohexanone ring BENSON -88 Cycloheptanone 2.3 0 0 0 0 0 0 0 0 0 0 0 Cycloheptanone ring BENSON -89 Cyclooctanone 1.5 0 0 0 0 0 0 0 0 0 0 0 Cyclooctanone ring BENSON -90 Cyclononanone 4.7 0 0 0 0 0 0 0 0 0 0 0 Cyclononanone ring BENSON -91 Cyclodecanone 3.6 0 0 0 0 0 0 0 0 0 0 0 Cyclodecanone ring BENSON -96 Ring 0 0 0 0 0 0 0 0 0 0 0 0 Dummy Root -97 ThreeMember Cyclopropane -98 FourMember Cyclobutane -99 FiveMember Cyclopentane -100 SixMember Cyclohexane -101 SevenMember Cycloheptane -102 EightMember Cyclooctane -103 NineMember Cyclononane -104 TenMember Cyclodecane -105 sixnosidedouble Cyclohexane -106 six-sidedoubles 10 10 10 10 10 10 10 10 0 0 0 0 -107 six-onesidedouble Cyclohexanone -108 sixmembd-allsingles-twosidedoubles-para 14methylenecyclohexane -109 sixmembd-allsingles-twosidedoubles-ortho six-sidedoubles -110 sixmembd-allsingles-twosidedoubles-meta six-sidedoubles -111 Oxane 0.7 18.8 -6 -5.5 -4.2 -3 -1.6 -0.5 4.9 0 0 0 -112 24dihydro13dioxin 3.1 20.2 -5.5 -5.1 -4.2 -3.4 -2.8 -2.3 0.9 0 0 0 -113 23dihydro14dioxin 7.9 19.3 -6.3 -7.5 -7.5 -6.9 -5.5 -4.9 0.7 0 0 0 -114 six-inringonedouble Cyclohexene -115 six-inringtwodouble-13 1,3-Cyclohexadiene -116 six-inringtwodouble-14 1,4-Cyclohexadiene -117 six-inringtwodouble-12 10 10 10 10 10 10 10 10 10 0 0 0 -118 six-oneside-twoindoubles-25 14cyclohexadiene3methylene -119 six-oneside-twoindoubles-24 13cyclohexadiene5methylene -120 six-twoin13-twoout oxylene -121 six-twoin14-twoout pxylene -122 Fulvene 14.73 34.1 -3.1 -3.4 -3.4 -3.2 -3 -2.6 -2.6 0 0 0 -125 Cyclopropadiene 73.04 33.3257 -0.469 -0.789 -0.953 -1.107 -1.45 -1.696 -1.716 0 0 0 Enthalpy from doi:10.1021/j100005a002 (S and Cp from Cyclopropene row above) -126 Cyclopropatriene 78 33.3257 -0.469 -0.789 -0.953 -1.107 -1.45 -1.696 -1.716 0 0 0 Enthalpy from doi:10.1021/j100005a002 (S and Cp from Cyclopropene row above) diff --git a/output/RMG_database/thermo_groups/Ring_Tree.txt b/output/RMG_database/thermo_groups/Ring_Tree.txt index fdb0c001c5..97a798d668 100644 --- a/output/RMG_database/thermo_groups/Ring_Tree.txt +++ b/output/RMG_database/thermo_groups/Ring_Tree.txt @@ -1,119 +1,194 @@ -//////////////////////////////////////////////////////////////////////////////// +///////////////////////////////////////////////////////////////// // -// Ring Corrections tree +// Paul Yelvington, June 17, 2004 +// Added another level to the tree to distinguish ring size +// Jing Song, Feb, 17, 2004 +// change the original Ring_Correction.txt into +// Ring_Dictionary.txt, Ring_Tree.txt, and Ring_Library.txt +// To be consistent with other thermo databases +// Notice that for the tree file, all the nodes are at level 1 +// which is actually a list structure // -//////////////////////////////////////////////////////////////////////////////// +// NOTE: converted from Unicode, and added an L0 node -- JR 2/22/04 +// +///////////////////////////////////////////////////////////////// + +L0: Ring + +L1: ThreeMember + L2: Cyclopropane + L2: Cyclopropene + L2: Cyclopropadiene + L2: Cyclopropatriene + L2: Methylene_cyclopropane + L2: Ethylene_oxide + L2: dioxirane + L2: cyclopropanone + L2: 12Methylenecyclopropane + L2: 2(co)oxirane + L2: cyclopropanedione + L2: cyclopropenone + L2: methylenecyclopropene + L2: methylenecyclopropanone + L2: methyleneoxirane + L2: thiirane + L2: dithiirane + L2: trithiirane + L2: thiirene +L1: FourMember + L2: Cyclobutane + L2: Cyclobutene + L2: Oxetane + L2: Beta-Propiolactone + L2: 4-Methylene-2-oxetanone + L2: Cyclobutanone + L2: 12dioxetane + L2: dioxerene + L2: methylenecyclobutane + L2: 2methyleneoxetane + L2: cyclobutadiene + L2: 12methylenecyclobutane + L2: thietane + L2: 1,2-dithietane + L2: 1,3-dithietane + L2: trithietane + L2: tetrathietane +L1: FiveMember + L2: Cyclopentane +// L3: Bicyclopentane +// L3: Bicyclopentene_1 +// L3: Bicyclopentene_2 +// L3: Bicyclopentene_3 + L2: Cyclopentene +// L3: Bicyclopentadiene_11 +// L3: Bicyclopentadiene_12 +// L3: Bicyclopentadiene_13 +// L3: Bicyclopentadiene_21 +// L3: Bicyclopentadiene_22 +// L3: Bicyclopentadiene_31 + L2: Cyclopentadiene + L2: Cyclopentatriene + L2: Tetrahydrofuran + L2: 2,3-Dihydrofuran + L2: 1,3-Dioxolane + L2: Furan + L2: Dihydro-2,5-furandione + L2: 2,5-Furandione + L2: Cyclopentanone + L2: 12methylenecyclopentane + L2: butyrolactone + L2: 25dihydrofuran + L2: 12dioxolane + L2: 12dioxolene + L2: 123trioxolane + L2: 124trioxolane + L2: methylenecyclopentane + L2: Fulvene + L2: 3-Methylenecyclopentene + L2: 4-Methylenecyclopentene + L2: thiolane + L2: 2,3-dihydrothiophene + L2: 2,5-dihydrothiophene + L2: thiophene + L2: 1,2-dithiolane + L2: 1,3-dithiolane + L2: 1,2,3-trithiolane + L2: 1,2,4-trithiolane + L2: pentathiolane +L1: SixMember + L2: sixnosidedouble + L3: Cyclohexane + L3: 12dioxane + L3: 1,3-Dioxane + L3: 1,4-Dioxane + L3: 1,3,5-Trioxane + L3: 124trioxane + L3: 123trioxane + L3: Oxane + L2: six-sidedoubles + L3: six-onesidedouble + L4: Cyclohexanone + L3: sixmembd-allsingles-twosidedoubles-para + L4: 14methylenecyclohexane + L3: sixmembd-allsingles-twosidedoubles-ortho + L3: sixmembd-allsingles-twosidedoubles-meta + L2: six-inringonedouble + L3: 34dihydro12dioxin + L3: 36dihydro2hpyran + L3: Cyclohexene + L3: 3,4-Dihydro-2H-pyran + L3: 36dihydro12dioxin + L3: 24dihydro13dioxin + L3: 23dihydro14dioxin + L3: 124trioxene + L3: 123trioxene + L2: six-inringtwodouble-13 + L3: 1,3-Cyclohexadiene + L2: six-inringtwodouble-14 + L3: 1,4-Cyclohexadiene + L3: 14dioxin + L2: six-inringthreedouble + L2: six-inringtwodouble-12 + L2: six-oneside-twoindoubles-25 + L3: 25cyclohexadienone + L3: 14cyclohexadiene3methylene + L2: six-oneside-twoindoubles-24 + L3: 13cyclohexadiene5methylene + L3: 24cyclohexadienone + L2: six-twoin13-twoout + L3: fg6 + L3: oxylene + L3: obenzoquinone + L2: six-twoin14-twoout + L3: pxylene + L3: pbenzoquinone + L2: 3,4-dimethylenecyclohexene +// L2: Pentanedioic_anhydride +L1: SevenMember + L2: Cycloheptane + L2: Cycloheptene + L2: 1,3-Cycloheptadiene + L2: 1,3,5-Cycloheptatriene + L2: Cycloheptanone + L2: 1,4-Cycloheptadiene +L1: EightMember + L2: Cyclooctane + L2: cis-Cyclooctene +// L2: trans-Cyclooctene + L2: 1,3,5-Cyclooctatriene + L2: Cyclooctatetraene + L2: Cyclooctanone + L2: 1,3-cyclooctadiene + L2: 1,4-cyclooctadiene + L2: 1,5-cyclooctadiene +L1: NineMember + L2: Cyclononane +// L2: cis-Cyclononene +// L2: trans-Cyclononene + L2: Cyclononanone +L1: TenMember + L2: Cyclodecane + L2: Cyclodecanone -L1: Ring - L2: ThreeMember - L3: Cyclopropane - L3: Cyclopropene - L3: Cyclopropadiene - L3: Cyclopropatriene - L3: Ethylene_oxide - L3: dioxirane - L3: 2(co)oxirane - L3: cyclopropanedione - L3: cyclopropenone - L3: Methylene_cyclopropane - L3: cyclopropanone - L3: methylenecyclopropene - L3: methylenecyclopropanone - L3: methyleneoxirane - L3: 12Methylenecyclopropane - L2: FourMember - L3: Cyclobutane - L3: Cyclobutene - L3: Oxetane - L3: Beta-Propiolactone - L3: Cyclobutanone - L3: 12dioxetane - L3: dioxerene - L3: cyclobutadiene - L3: 4-Methylene-2-oxetanone - L3: methylenecyclobutane - L3: 2methyleneoxetane - L3: 12methylenecyclobutane - L2: FiveMember - L3: Cyclopentane - L3: Cyclopentene - L3: Cyclopentadiene - L3: Tetrahydrofuran - L3: 2,3-Dihydrofuran - L3: 1,3-Dioxolane - L3: Furan - L3: Dihydro-2,5-furandione - L3: 2,5-Furandione - L3: Cyclopentanone - L3: butyrolactone - L3: 25dihydrofuran - L3: 12dioxolane - L3: 12dioxolene - L3: 123trioxolane - L3: 124trioxolane - L3: methylenecyclopentane - L3: Fulvene - L3: 12methylenecyclopentane - L2: SixMember - L3: sixnosidedouble - L4: Cyclohexane - L4: 12dioxane - L4: 1,3-Dioxane - L4: 1,4-Dioxane - L4: 1,3,5-Trioxane - L4: 124trioxane - L4: 123trioxane - L4: Oxane - L3: six-sidedoubles - L4: six-onesidedouble - L5: Cyclohexanone - L4: sixmembd-allsingles-twosidedoubles-para - L5: 14methylenecyclohexane - L4: sixmembd-allsingles-twosidedoubles-ortho - L4: sixmembd-allsingles-twosidedoubles-meta - L3: six-inringonedouble - L4: 34dihydro12dioxin - L4: 36dihydro2hpyran - L4: Cyclohexene - L4: 3,4-Dihydro-2H-pyran - L4: 36dihydro12dioxin - L4: 24dihydro13dioxin - L4: 23dihydro14dioxin - L4: 124trioxene - L4: 123trioxene - L3: six-inringtwodouble-13 - L4: 1,3-Cyclohexadiene - L3: six-inringtwodouble-14 - L4: 1,4-Cyclohexadiene - L4: 14dioxin - L3: six-inringtwodouble-12 - L3: six-oneside-twoindoubles-25 - L4: 25cyclohexadienone - L4: 14cyclohexadiene3methylene - L3: six-oneside-twoindoubles-24 - L4: 24cyclohexadienone - L4: 13cyclohexadiene5methylene - L3: six-twoin13-twoout - L4: fg6 - L4: oxylene - L4: obenzoquinone - L3: six-twoin14-twoout - L4: pbenzoquinone - L4: pxylene - L2: SevenMember - L3: Cycloheptane - L3: Cycloheptene - L3: 1,3-Cycloheptadiene - L3: 1,3,5-Cycloheptatriene - L3: Cycloheptanone - L2: EightMember - L3: Cyclooctane - L3: 1,3,5-Cyclooctatriene - L3: Cyclooctatetraene - L3: Cyclooctanone - L2: NineMember - L3: Cyclononane - L3: Cyclononanone - L2: TenMember - L3: Cyclodecane - L3: Cyclodecanone +//Very large rings and bi,tri-cycles +//L2: Cyclododecane +//L2: Spiropentane +//L2: Bicyclo-(1,1,0)-butane +//L2: Bicyclo-(2,1,0)-pentane +//L2: Bicyclo-(3,1,0)-hexane +//L2: 2,5-Norbornadiene +//L2: Bicyclo-(4,1,0)-heptane +//L2: Bicyclo-(2,2,1)-heptane +//L2: Bicyclo-(5,1,0)-octane +//L2: Bicyclo-(6,1,0)-nonane +//L2: Biphenylene +//L2: Cycloundecanone +//L2: Cyclododecanone +//L2: Cyclo(C15)anone +//L2: Cyclo(C17)anone +//L2: 1,3-Benzodioxole +//L2: 1,4-Dioxatetralin +//L2: trans-Bicyclo[4.4.0]-3-decanone +//L2: cis-Bicyclo[4.4.0]-3-decanone +//L2: Xantene +//L2: Dodecahydrodibenzo[b,d]furan diff --git a/output/RMG_database/thermo_libraries/CBS_QB3_1dHR/Dictionary.txt b/output/RMG_database/thermo_libraries/CBS_QB3_1dHR/Dictionary.txt new file mode 100644 index 0000000000..395c6825e3 --- /dev/null +++ b/output/RMG_database/thermo_libraries/CBS_QB3_1dHR/Dictionary.txt @@ -0,0 +1,316 @@ +sBuOH +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} + +CH2CH[OH]C2H5 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} + +CH3C[OH]C2H5 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} + +CH3CH[O]C2H5 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} +5 O 1 {2,S} + +CH3CH[OH]CHCH3 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} +5 O 0 {2,S} + +CH3CH[OH]CH2CH2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} +5 O 0 {2,S} + +HOCHC2H5 +1 O 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + +HOCHCH3 +1 O 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} + +CH3CH[OH]CH2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 1 {2,S} +4 O 0 {2,S} + +tBuOH +1 O 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 C 0 {2,S} +5 C 0 {2,S} + +OC[CH3]3 +1 O 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 0 {2,S} +4 C 0 {2,S} +5 C 0 {2,S} + +HOC[CH2][CH3]2 +1 O 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} {5,S} +3 C 1 {2,S} +4 C 0 {2,S} +5 C 0 {2,S} + +tC4H9 +1 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} + +HOC[CH3]2 +1 O 0 {2,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} + +C3H5OJ(17) +1 C 0 {2,S} +2 C 1 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 O 0 {3,S} + +C4H7O_1_2 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 O 0 {4,S} + +C4H7O-13 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} + +C4H7OJ(13) +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + +CH2CHCCHOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 O 0 {4,S} + +CH3CHCHCO +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 1 {3,S} {5,D} +5 O 0 {4,D} + +CHCCHCHOH +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 O 0 {4,S} + +iC4H5OJ(14) +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {5,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} +5 C 0 {2,S} + +iC4H5OJ(15) +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {5,S} +3 C 0 {4,D} {2,S} +4 O 0 {3,D} +5 C 1 {2,S} + +iC4H7OJ(17) +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 1 {2,S} + +iC4H7OJ(48) +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {4,D} {2,S} +4 O 0 {3,D} +5 C 0 {2,S} + +iC4H7OJ(51) +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} +5 C 0 {2,S} + +tSPC(1286) +1 O 0 {2,S} {6,S} +2 O 1 {1,S} +3 O 0 {6,D} +4 C 0 {5,D} {8,S} {9,S} +5 C 0 {4,D} {6,S} {7,S} +6 C 0 {3,D} {5,S} {1,S} +7 H 0 {5,S} +8 H 0 {4,S} +9 H 0 {4,S} + +tSPC(1553) +1 O 1 {5,S} +2 O 0 {5,D} +3 C 0 {4,D} {7,S} {8,S} +4 C 0 {3,D} {5,S} {6,S} +5 C 0 {2,D} {4,S} {1,S} +6 H 0 {4,S} +7 H 0 {3,S} +8 H 0 {3,S} + +tSPC(343) +1 O 1 {6,S} +2 O 0 {5,D} +3 C 0 {4,D} {7,S} {8,S} +4 C 0 {3,D} {5,S} {6,S} +5 C 0 {2,D} {4,S} {9,S} +6 C 0 {4,S} {10,S} {11,S} {1,S} +7 H 0 {3,S} +8 H 0 {3,S} +9 H 0 {5,S} +10 H 0 {6,S} +11 H 0 {6,S} + +C4H7OJ(9) +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 O 0 {4,S} + +fulvalene +1 C 0 {2,S} {5,S} {6,D} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {1,S} +6 C 0 {7,S} {10,S} {1,D} +7 C 0 {6,S} {8,D} +8 C 0 {7,D} {9,S} +9 C 0 {8,S} {10,D} +10 C 0 {9,D} {6,S} + +C5H4C5H5 +1 C 1 {2,S} {5,S} {6,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {1,S} +6 C 0 {7,S} {10,S} {1,S} +7 C 0 {6,S} {8,D} +8 C 0 {7,D} {9,S} +9 C 0 {8,S} {10,D} +10 C 0 {9,D} {6,S} + +nC4H10O +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} + +C4H9O-1 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} + +C4H9O-2 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} + +C4H9O-3 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} + +C4H9O-4 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 O 0 {4,S} + +C4H9O-5 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 1 {4,S} + +iBuOH +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} + +C4H9Oi1 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} + +C4H9Oi2 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} + +C4H9Oi3 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 1 {2,S} {4,S} +4 O 0 {3,S} +5 C 0 {2,S} + +C4H9Oi4 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} +5 C 0 {2,S} diff --git a/output/RMG_database/thermo_libraries/CBS_QB3_1dHR/Library.txt b/output/RMG_database/thermo_libraries/CBS_QB3_1dHR/Library.txt new file mode 100644 index 0000000000..eaf3b00565 --- /dev/null +++ b/output/RMG_database/thermo_libraries/CBS_QB3_1dHR/Library.txt @@ -0,0 +1,68 @@ +// Reference: +// Accurate high-temperature reaction networks for alternative fuels: Butanol isomers +// Kevin M. Van Geem, Steven P. Pyl, and Guy B. Marin +// Michael R. Harper, William H. Green +// Ind. Eng. Chem. Res. 2010 49 (21) 10399-10420 +// dx.doi.org/10.1021/ie1005349 +// Uncertainties are MRH best-guess +sBuOH -70.51 83.05 28.21 34.50 40.21 45.08 52.80 58.62 67.90 2.0 1.0 1.0 +CH2CH[OH]C2H5 -20.29 85.12 28.32 34.19 39.30 43.58 50.27 55.31 63.42 2.0 1.0 1.0 +CH3C[OH]C2H5 -28.11 85.48 27.09 32.67 37.82 42.25 49.33 54.67 63.16 2.0 1.0 1.0 +CH3CH[O]C2H5 -16.68 81.26 27.15 33.15 38.50 43.06 50.30 55.76 64.36 2.0 1.0 1.0 +CH3CH[OH]CHCH3 -22.93 85.73 29.60 34.49 38.99 42.99 49.61 54.76 63.12 2.0 1.0 1.0 +CH3CH[OH]CH2CH2 -21.44 85.19 28.95 34.38 39.34 43.58 50.30 55.39 63.54 2.0 1.0 1.0 +HOCHC2H5 -18.03 77.53 20.59 25.27 29.45 32.98 38.48 42.60 49.12 2.0 1.0 1.0 +HOCHCH3 -13.27 68.07 15.60 18.61 21.40 23.78 27.55 30.37 34.91 2.0 1.0 1.0 +CH3CH[OH]CH2 -15.05 76.17 22.88 27.27 31.04 34.18 39.13 42.92 49.13 2.0 1.0 1.0 +tBuOH -75.87 78.30 28.26 35.02 40.83 45.65 53.18 58.85 67.96 2.0 1.0 1.0 +OC[CH3]3 -21.12 76.85 27.25 33.57 38.95 43.42 50.47 55.80 64.28 2.0 1.0 1.0 +HOC[CH2][CH3]2 -24.74 81.50 29.21 35.23 40.22 44.31 50.69 55.53 63.46 2.0 1.0 1.0 +tC4H9 12.48 76.49 21.47 26.48 31.51 36.05 43.52 49.21 58.13 2.0 1.0 1.0 +HOC[CH3]2 -23.50 74.70 21.59 25.81 29.71 33.10 38.53 42.63 49.16 2.0 1.0 1.0 + +// Reference: +// High-temperature oxidation chemistry of n-butanol - Experiments in low-pressure premixed flames and detailed kinetic modeling +// Nils Hansen, Michael R. Harper, William H. Green +// Phys. Chem. Chem. Phys. (under review as of 27-Jun-2011) +// Uncertainties are MRH best-guess +C3H5OJ(17) 22.25 72.17 19.21 23.32 26.93 29.77 33.8 36.58 40.96 2.0 1.0 1.0 +C4H7O_1_2 -8.11 80.56 25.48 30.4 34.84 38.6 44.45 48.8 55.64 2.0 1.0 1.0 +C4H7O-13 -2.41 79.66 27.06 31.99 36.04 39.42 44.8 48.92 55.62 2.0 1.0 1.0 +C4H7OJ(13) -2.61 86.64 23.05 27.77 32.28 36.23 42.54 47.26 54.54 2.0 1.0 1.0 +CH2CHCCHOH 38.05 76.08 23.22 28.44 32.51 35.55 39.78 42.75 47.48 2.0 1.0 1.0 +CH3CHCHCO 14.06 75.12 22.13 26.48 30.11 33.1 37.72 41.11 46.34 2.0 1.0 1.0 +CHCCHCHOH 28.19 73.91 22.23 26.36 29.54 32.03 35.69 38.3 42.41 2.0 1.0 1.0 +iC4H5OJ(14) 14.08 76.7 22.34 26.71 30.14 32.93 37.32 40.67 46.00 2.0 1.0 1.0 +iC4H5OJ(15) 12.77 74.84 22.08 26.8 30.77 34.04 39.05 42.66 48.02 2.0 1.0 1.0 +iC4H7OJ(17) -1.97 78.93 25.6 30.87 35.26 38.89 44.56 48.86 55.75 2.0 1.0 1.0 +iC4H7OJ(48) -0.88 82.81 25.44 29.81 33.87 37.43 43.22 47.64 54.64 2.0 1.0 1.0 +iC4H7OJ(51) -14.49 80.22 23.27 27.89 32.25 36.12 42.42 47.16 54.56 2.0 1.0 1.0 +tSPC(1286) -11.00 79.85 22.68 26.88 30.42 33.26 37.32 39.96 43.51 2.0 1.0 1.0 +tSPC(1553) -19.27 73.08 18.28 22.22 25.51 28.12 31.86 34.37 37.97 2.0 1.0 1.0 +tSPC(343) -6.43 80.94 25.61 31.29 35.94 39.68 45.17 48.86 53.87 2.0 1.0 1.0 + +// Reference: +// Comprehensive reaction mechanism for n-butanol pyrolysis and combustion +// Michael R. Harper, Kevin M. Van Geem, Steven P. Pyl, Guy B. Marin, William H. Green +// Combust. Flame 158 (1) 2011 16-41 +// dx.doi.org/10.1016/j.combustflame.2010.06.002 +nC4H10O -66.09 85.90 27.32 33.59 39.43 44.44 52.40 58.38 67.83 2.0 1.0 1.0 +C4H9O-1 -16.27 88.99 26.95 32.82 38.15 42.65 49.68 54.93 63.28 2.0 1.0 1.0 +C4H9O-2 -19.70 88.40 27.35 32.64 37.79 42.30 49.47 54.84 63.30 2.0 1.0 1.0 +C4H9O-3 -18.50 88.73 28.25 33.57 38.32 42.48 49.29 54.55 63.04 2.0 1.0 1.0 +C4H9O-4 -23.13 86.30 26.57 32.71 38.13 42.67 49.73 54.99 63.34 2.0 1.0 1.0 +C4H9O-5 -13.43 82.96 26.61 32.68 38.16 42.84 50.26 55.81 64.46 2.0 1.0 1.0 + +// Reference: +// Unpublished work by MRH +iBuOH -68.34 83.38 27.21 33.74 39.68 44.72 52.64 58.55 67.90 2.0 1.0 1.0 +C4H9Oi1 -18.28 86.11 28.03 33.68 38.81 43.16 49.99 55.12 63.33 2.0 1.0 1.0 +C4H9Oi2 -22.94 84.64 27.11 32.27 37.18 41.54 48.70 54.18 62.91 2.0 1.0 1.0 +C4H9Oi3 -24.24 84.93 27.12 33.12 38.42 42.88 49.87 55.11 63.43 2.0 1.0 1.0 +C4H9Oi4 -15.78 80.19 26.32 32.81 38.45 43.15 50.50 55.97 64.52 2.0 1.0 1.0 +C4H7OJ(9) 9.68 81.00 26.26 31.38 35.64 39.11 44.43 48.41 54.85 2.0 1.0 1.0 +fulvalene 90.89 84.60 33.71 44.95 54.19 61.46 71.89 78.98 89.33 2.0 1.0 1.0 +C5H4C5H5 100.63 93.09 36.24 47.77 57.22 64.69 75.48 82.89 93.75 2.0 1.0 1.0 +//C4H7-14 +//C4H7OJ(79) +//C4H6Oi-13 diff --git a/output/RMG_database/thermo_libraries/DFT_QCI_thermo/Dictionary.txt b/output/RMG_database/thermo_libraries/DFT_QCI_thermo/Dictionary.txt index 1672e15212..f05a671388 100644 --- a/output/RMG_database/thermo_libraries/DFT_QCI_thermo/Dictionary.txt +++ b/output/RMG_database/thermo_libraries/DFT_QCI_thermo/Dictionary.txt @@ -1,1112 +1,1699 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// DFT_QCI_thermo dictionary -// -//////////////////////////////////////////////////////////////////////////////// -CH2CHCCH2 -1 C 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} +//H2 +H2 +1 H 0 {2,S} +2 H 0 {1,S} -OCCO(S) -1 O 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -npropoxy -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 1 {3,S} +//CH radical +CH +1 C 3 + + +//CH2 singlet +CH2(S) +1 C 2S + +//CH2 triplet +CH2(T) +1 C 2T + + +//methyl radical CH3 -1 C 1 +1 C 1 + + +//methane +CH4 +1 C 0 -HOOH -1 O 0 {2,S} -2 O 0 {1,S} +//hydroxyl radical +OH +1 O 1 + + +//H2O +H2O +1 O 0 + + +//carbon monoxide +CO +1 C 2T {2,D} +2 O 0 {1,D} + + +//formyl radical +HCO +1 C 1 {2,D} +2 O 0 {1,D} + + +//formaldehyde CH2O -1 C 0 {2,D} -2 O 0 {1,D} +1 C 0 {2,D} +2 O 0 {1,D} + + + +//hydroxymethylene singlet +HCOH(S) +1 C 2S {2,S} +2 O 0 {1,S} + + +//hydroxymethylene triplet +HCOH(T) +1 C 2T {2,S} +2 O 0 {1,S} + + + +//methoxy radical CH3O -1 C 0 {2,S} -2 O 1 {1,S} +1 C 0 {2,S} +2 O 1 {1,S} + +//hydroxymethyl radical CH2OH -1 C 1 {2,S} -2 O 0 {1,S} +1 C 1 {2,S} +2 O 0 {1,S} + +//methanol CH3OH -1 C 0 {2,S} -2 O 0 {1,S} +1 C 0 {2,S} +2 O 0 {1,S} + +//O2 +O2 +1 O 1 {2,S} +2 O 1 {1,S} + + +//hydroperoxyl radical +HO2 +1 O 1 {2,S} +2 O 0 {1,S} + + +//hydrogen-peroxide +HOOH +1 O 0 {2,S} +2 O 0 {1,S} + +//carbon dioxide +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + + +//hydroxycarbonyl radical HOCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} +1 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} +//formyloxy radical formyloxy -1 C 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 1 {1,S} +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 1 {1,S} -CH3OO -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 1 {2,S} -formylperoxyl -1 C 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} +//formic acid +formic_acid +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} -OCHCH2CH2OOH -1 O 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} -CH3COCH2OOH -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {5,S} -4 O 0 {2,D} -5 O 0 {3,S} {6,S} -6 O 0 {5,S} +//methylperoxy radical +CH3OO +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 1 {2,S} -cC2H3OCH2OOH -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 C 0 {1,S} {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} -HCO -1 C 1 {2,D} -2 O 0 {1,D} +//hydroxymethoxy radical +HOCH2O +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 1 {1,S} -formic_acid -1 C 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} +//methyl-hydroperoxide CH3OOH -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} -CH3CH2OCH2 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 C 1 {3,S} -CH2CH2OCH3 -1 C 1 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} +//3-dioxiranone +cCO3 +1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 0 {1,S} {3,S} -CH3CHOCH3 -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} -CH3CH2CHOH -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 1 {2,S} {4,S} -4 O 0 {3,S} +//formylperoxy radical +formylperoxy +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} -CH3CHOHCH2 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 1 {2,S} -4 O 0 {2,S} -CH3COHCH3 -1 C 0 {2,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} -4 O 0 {2,S} +//formyl-hydroperoxide +OCHOOH +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {1,S} {4,S} +4 O 0 {3,S} -ipropoxy -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} -4 O 1 {2,S} -CH2CH2CH2OH -1 C 1 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} +//hydroperoxy-methoxy radical +HOOCH2O +1 O 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} -CH3CHCH2OH -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} -C3H8 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} +//hydroxymethyl-peroxy radical +HOCH2OO +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 O 0 {1,S} {4,S} +4 O 1 {3,S} -CH2CCO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -propynal -1 C 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} +//hydroperoxy-methanol +HOOCH2OH +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + + +//C2 singlet +//C2(S) +//1 C 0 {2,Q} +//2 C 0 {1,Q} + + +//C2 triplet +C2(T) +1 C 1 {2,T} +2 C 1 {1,T} + + +//ethynyl radical +HC2 +1 C 1 {2,T} +2 C 0 {1,T} + + +//acetylene ethyne +C2H2 +1 C 0 {2,T} +2 C 0 {1,T} + + +//acetylene triplet +C2H2(T) +1 C 1 {2,D} +2 C 1 {1,D} + + +//vinylidene singlet +H2CC(S) +1 C 2S {2,D} +2 C 0 {1,D} + + +//vinylidene triplet +H2CC(T) +1 C 2T {2,D} +2 C 0 {1,D} + + +//vinyl radical +C2H3 +1 C 1 {2,D} +2 C 0 {1,D} + + +//ethylidyne radical +CCH3 +1 C 1 {2,T} +2 C 0 {1,T} + + +//ethene +C2H4 +1 C 0 {2,D} +2 C 0 {1,D} + + +//ethene triplet +C2H4(T) +1 C 1 {2,S} +2 C 1 {1,S} + + +//ethylidene singlet +CHCH3(S) +1 C 2S {2,S} +2 C 0 {1,S} + + +//ethylidene triplet +CHCH3(T) +1 C 2T {2,S} +2 C 0 {1,S} + + +//ethyl radical +C2H5 +1 C 1 {2,S} +2 C 0 {1,S} + + +//ethane +C2H6 +1 C 0 {2,S} +2 C 0 {1,S} + + +//dicarbon monoxide singlet +C2O(S) +1 C 2S {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} + + +//dicarbon monoxide triplet +C2O(T) +1 C 2T {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} + + +//kentyl radical +HCCO +1 C 1 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} + + +//ethynol +ethynol +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 O 0 {2,S} + +//ketene +ketene +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} + + +//CHCHO +ketene(T) +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 O 1 {2,S} + + +//oxirene +oxirene +1 C 0 {2,D} {3,S} +2 C 0 {1,D} {3,S} +3 O 0 {1,S} {2,S} + + +//oxiranyl radical +oxiranyl +1 C 1 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} + + +//2-hydroxy-vinyl radical +CHCHOH +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} + + +//1-hydroxy-vinyl radical +CH2COH +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 O 0 {2,S} + + +//vinoxy radical +vinoxy +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + + +//acetyl radical +acetyl +1 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 C 0 {1,S} + + +//oxirane ethylene-oxide oxirane -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 O 0 {1,S} {2,S} + +//ethenol vinyl alcohol ethenol -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} + +//acetaldehyde CH3CHO -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + +//ethoxy radical CH3CH2O -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 1 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 1 {2,S} + +//methoxy-methyl radical CH3OCH2 -1 C 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} + +//2-hydroxy-ethyl radical CH2CH2OH -1 C 1 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} + +//1-hydroxy-ethyl radical CH3CHOH -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 O 0 {2,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 O 0 {2,S} -C2H3O2 -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} +//ethanol +ethanol +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} + + +//dimethyl-ether +DME +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} + + +//ethenedial triplet +OCCO(T) +1 O 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} {4,S} +4 O 1 {3,S} + + +//1,2-dionyl-ethyl radical +OCHCO +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} + + +//1-hydroxyl-ketenyl radical +OCCOH +1 O 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} {4,S} +4 O 0 {3,S} + + +//glyoxal +glyoxal +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + + +//oxiranone aceto-lactone +oxiranone +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} {4,S} +4 O 0 {2,S} {3,S} + + +//hydroxy-ketene +hydroxyketene +1 O 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,D} +4 O 0 {3,D} + + +//ethynediol +ethynediol +1 C 0 {2,T} {4,S} +2 C 0 {1,T} {3,S} +3 O 0 {2,S} +4 O 0 {1,S} + + +//vinylperoxy radical +CH2CHOO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 O 1 {3,S} + + +//2-hydroperoxyl-vinyl radical CHCHOOH -1 C 1 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + +//formyl-methoxy radical OCH2CHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,S} -4 O 1 {3,S} +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} + -CH2OCOH -1 C 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} +//formyloxyl-methyl radical +CH2OCHO +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +//methoxyl-formyl radical CH3OCO -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} + +//oxiranyloxy radical cC2H3O2 -1 O 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} {4,S} -4 O 0 {2,S} {3,S} +1 O 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {4,S} +4 O 0 {2,S} {3,S} + +//acetyloxy radical acetyloxy -1 C 0 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 1 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 1 {2,S} + +//2-hydroperoxyl-vinyl radical CH2COOH -1 C 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} -OCHOOH -1 C 0 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {3,S} -ethanol -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} +//vinyl-hydroperoxide +CH2CHOOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} -CH3OCH3 -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} +//acetic acid +acetic_acid +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} -OCHCO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -OCCOH -1 O 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 0 {3,S} +//methyl-formate +methyl_formate +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -C3H3 -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} -H2CC -1 C 2S {2,D} -2 C 0 {1,D} +//cis-ethen-1,2-diol +HOCHCHOH +1 O 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 O 0 {3,S} -H2CC(T) -1 C 2T {2,D} -2 C 0 {1,D} -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} +//hydroxy-acetaldehyde +HOCH2CHO +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -C2H2JJ -1 C 1 {2,D} -2 C 1 {1,D} -C2H3 -1 C 1 {2,D} -2 C 0 {1,D} +//ethylperoxy radical +CH3CH2OO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 1 {3,S} -C2H4JJ -1 C 1 {2,S} -2 C 1 {1,S} -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} +//hydroperoxyl-ethyl radical +CH2CH2OOH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} -glyoxal -1 O 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} -lactone -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} {4,S} -4 O 0 {2,S} {3,S} +//1,2-dihydroxyl-ethyl radical +HOCH2CHOH +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} -hydroxyketene -1 O 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} -C32CH2OOH -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} +//3-hydroxyl-ethoxy radical +HOCH2CH2O +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} + + +//hydroxyl,methoxyl-methyl radical +CH3OCHOH +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 1 {2,S} {4,S} +4 O 0 {3,S} + + +//hydroxymethoxyl-methyl radical +HOCH2OCH2 +1 O 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 1 {3,S} + + +//methoxyl-methoxy radical +CH3OCH2O +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} + +//ethyl-hydroperoxide +CH3CH2OOH +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 O 0 {3,S} + + +//dimethyl-peroxide CH3OOCH3 -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} -CH2CHCH2OOH -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} -propen1ooh -1 C 0 {2,D} {4,S} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} -4 O 0 {1,S} {5,S} -5 O 0 {4,S} +//ketenylperoxy radical +ketenylperoxy +1 C 0 {2,D} {4,S} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} +4 O 0 {1,S} {5,S} +5 O 1 {4,S} -propen2ooh -1 C 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} -npropylooh -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} +//acetylperoxy radical +acetylperoxy +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 O 1 {4,S} -ipropylooh -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} -CH2CHCO -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} +//formylmethyl-peroxy radical +vinoxyperoxy +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 C 0 {1,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} -CH2CCHO -1 C 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} -CHCHCHO -1 C 1 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} +//hydroperoxyl-acetyl radical +hoo_acetyl +1 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 C 0 {1,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} -oxiranyl -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} +//hydroperoxyl-vinoxy radical +hoo_vinoxy +1 C 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 O 0 {2,D} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} -CHCHOH -1 C 1 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} -CH2COH -1 C 0 {2,D} -2 C 1 {1,D} {3,S} -3 O 0 {2,S} +//ethyl-hydroperoxide +CH3OOCH2O +1 C 0 {2,S} +2 O 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 1 {4,S} -vinoxy -1 C 1 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} -acetyl -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 C 0 {1,S} -C2H5O2 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 O 1 {3,S} +//2-hydroperoxyl-ethylperoxy radical +HOOCH2CH2OO +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} -CH2CH2OOH -1 C 1 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} -allene -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} +//propadienylidene singlet +H2CCC(S) +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 2S {2,D} -propyne -1 C 0 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} -cC3H4 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,D} -3 C 0 {1,S} {2,D} +//HCCCH singlet +HCCCH(S) +1 C 1 {2,T} +2 C 0 {1,T} {3,S} +3 C 1 {2,S} -npropyl -1 C 1 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} -ipropyl -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 C 0 {2,S} +//propynylidene triplet +HCCCH(T) +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 2T {2,S} -ethynol -1 C 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 0 {2,S} -ketene -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +//propargyl radical +C3H3 +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 1 {2,D} -oxirene -1 C 0 {2,D} {3,S} -2 C 0 {1,D} {3,S} -3 O 0 {1,S} {2,S} -CHCHOjj -1 C 1 {2,D} -2 C 0 {1,D} {3,S} -3 O 1 {2,S} +//allene +allene +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} + + +//propyne +propyne +1 C 0 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} + + +//cyclopropene +cC3H4 +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,D} +3 C 0 {1,S} {2,D} + +//allyl radical allyl -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 1 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} + +//cyclopropyl cC3H5 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 C 1 {1,S} {2,S} +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 C 1 {1,S} {2,S} -propen1yl -1 C 0 {2,S} -2 C 1 {1,S} {3,D} -3 C 0 {2,D} +//propen-2-yl (1-methyl-vinyl) radical propen2yl -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 1 {2,D} +1 C 0 {2,S} +2 C 1 {1,S} {3,D} +3 C 0 {2,D} -C2H3OOH -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} -acetic_acid -1 C 0 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} +//propen-1-yl (2-methyl-vinyl) radical +propen1yl +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 1 {2,D} -methyl_formate -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} -HOOCH2CH2CH2OO -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 C 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 O 1 {6,S} +//cyclopropane +cC3H6 +1 C 0 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 C 0 {1,S} {2,S} -CH3CHOOCH2OOH -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} -6 O 0 {2,S} {7,S} -7 O 1 {6,S} -CH3CHOOHCH2OO -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} +//propene +C3H6 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} -HOOCH2CHCH2OOH -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 1 {3,S} {5,S} -5 C 0 {4,S} {6,S} -6 O 0 {5,S} {7,S} -7 O 0 {6,S} -CH2CHOOHCH2OOH -1 C 1 {2,S} -2 C 0 {1,S} {3,S} {6,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} -6 O 0 {2,S} {7,S} -7 O 0 {6,S} - -OHCH2CH2OO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 1 {5,S} +//propene triplet +C3H6(T) +1 C 1 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} -CH3CHOOHCHO -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} {6,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} -6 O 0 {3,D} - -oxiranylmethylperoxy -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} {6,S} -5 C 0 {4,S} {6,S} -6 O 0 {4,S} {5,S} - -HOOCH2CH2OOH -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 O 0 {4,S} {6,S} -6 O 0 {5,S} -CH3CHOOCHO -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {5,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} -5 O 0 {2,S} {6,S} -6 O 1 {5,S} +//n-propyl radical +npropyl +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} -CH3COCH2OO -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {5,S} -4 O 0 {2,D} -5 O 0 {3,S} {6,S} -6 O 1 {5,S} -ketenylperoxy -1 C 0 {2,D} {4,S} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -4 O 0 {1,S} {5,S} -5 O 1 {4,S} +//isopropyl radical +ipropyl +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} -HCCO -1 C 1 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -cCO3 -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {1,S} {3,S} +//propane +C3H8 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} -propene -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} -cC3H6 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 C 0 {1,S} {2,S} +//propynonyl radical +HCCCO +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} -C3H6JJ -1 C 1 {2,S} -2 C 1 {1,S} {3,S} -3 C 0 {2,S} -acrolein -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} - -CH3CHCO -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} - -cC3H4O -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,D} -3 C 0 {1,S} {4,S} -4 C 0 {2,D} {3,S} - -C3H4OJJ -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 1 {2,S} {4,S} -4 O 1 {3,S} - -O2 -1 O 1 {2,S} -2 O 1 {1,S} - -H -1 H 1 - -C -1 C 4 - -O -1 O 2T +//propynal +propynal +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -CO -1 C 2T {2,D} -2 O 0 {1,D} -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} +//propadienal +CH2CCO +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} {4,D} +4 O 0 {3,D} -OH -1 O 1 -HO2 -1 O 1 {2,S} -2 O 0 {1,S} +//vinyl-formyl radical +CH2CHCO +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} -H2O -1 O 0 -acetylperoxy -1 C 0 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} - -hydroperoxyl_acetyl -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 C 0 {1,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} - -hydroperoxyl_vinoxy -1 C 1 {2,S} -2 C 0 {1,S} {3,D} {4,S} -3 O 0 {2,D} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} +//1-formyl-vinyl radical +CH2CCHO +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -vinoxyperoxy -1 C 0 {2,D} {3,S} -2 O 0 {1,D} -3 C 0 {1,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} +//2-formyl-vinyl radical +CHCHCHO +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + + +//acrolein +acrolein +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + + +//acrolein triplet +acrolein(T) +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,S} +4 O 1 {3,S} + + +//methyl-ketene +methylketene +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,D} +4 O 0 {3,D} + + +//oxetene +oxetene +1 O 0 {2,S} {3,S} +2 C 0 {1,S} {4,D} +3 C 0 {1,S} {4,S} +4 C 0 {2,D} {3,S} + +//allyloxy radical allyloxy -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,S} -4 O 1 {3,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} -propen1oxy -1 C 0 {2,D} {4,S} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} -4 O 1 {1,S} +//propen-2-oxy radical +propen2oxy +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 O 1 {2,S} + + +//2-formyl-ethyl radical CH2CH2CHO -1 C 1 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + +//oxiranyl-methyl radical oxiranylmethyl -1 C 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} {4,S} -4 O 0 {2,S} {3,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {4,S} +4 O 0 {2,S} {3,S} + +//vinoxyl-methyl radical CH2OCHCH2 -1 C 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} +1 C 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + +//1-formyl-ethyl radical CH3CHCHO -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} -CH3CH2CO -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} -propen2oxy -1 C 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} -4 O 1 {2,S} +//propionyl radical +CH3CH2CO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,D} +4 O 0 {3,D} -oxetanyl1 -1 O 0 {2,S} {3,S} -2 C 1 {1,S} {4,S} -3 C 0 {1,S} {4,S} -4 C 0 {2,S} {3,S} +//2-oxetanyl radical oxetanyl2 -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {4,S} -4 C 1 {2,S} {3,S} - +1 O 0 {2,S} {3,S} +2 C 1 {1,S} {4,S} +3 C 0 {1,S} {4,S} +4 C 0 {2,S} {3,S} + + +//3-oxetanyl radical +oxetanyl3 +1 O 0 {2,S} {3,S} +2 C 0 {1,S} {4,S} +3 C 0 {1,S} {4,S} +4 C 1 {2,S} {3,S} + + +//1-hydroxyl-allyl +hydroxyl1allyl +1 C 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 O 0 {3,S} + +//2-hydroxyl-allyl +hydroxyl2allyl +1 C 1 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 C 0 {2,D} +4 O 0 {2,S} + +//acetone acetone -1 O 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} -4 C 0 {2,S} +1 O 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} + +//propanal (propaldehyde) +propanal +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} + + +//propen-1-ol propen1ol -1 C 0 {2,D} {4,S} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} -4 O 0 {1,S} +1 C 0 {2,D} {4,S} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} +4 O 0 {1,S} + +//propen-2-ol propen2ol -1 C 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} -4 O 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} + +//propylene-oxide cC3H6O -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} {4,S} -4 O 0 {2,S} {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {4,S} +4 O 0 {2,S} {3,S} -propanal -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} +//oxetane +oxetane +1 O 0 {2,S} {3,S} +2 C 0 {1,S} {4,S} +3 C 0 {1,S} {4,S} +4 C 0 {2,S} {3,S} + + +//allyl-alcohol propen3ol -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + + +//cyclopropanol +cyclopropanol +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} {3,S} +3 C 0 {1,S} {2,S} +4 O 0 {1,S} + + +//n-propyloxy radical +npropoxy +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 1 {3,S} + + + +//isopropyloxy radical +ipropoxy +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 1 {2,S} + + +//3-hydroperoxy-propyl radical +CH2CH2CH2OH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + + + +//1-hydroxy-propyl radical +CH3CH2CHOH +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 1 {2,S} {4,S} +4 O 0 {3,S} + + + +//1-methyl-2-hydroxy-ethyl radical +CH3CHCH2OH +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + + + +//2-hydroxyl-propyl radical +CH3CHOHCH2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 1 {2,S} +4 O 0 {2,S} -oxetane -1 O 0 {2,S} {3,S} -2 C 0 {1,S} {4,S} -3 C 0 {1,S} {4,S} -4 C 0 {2,S} {3,S} +//1-methyl-1-hydroxyl-ethyl radical +CH3COHCH3 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} + + +//ethoxyl-methyl radical +CH3CH2OCH2 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 1 {3,S} + + +//2-methoxyl-ethyl radical +CH2CH2OCH3 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} + + +//1-methoxyl-ethyl radical +CH3CHOCH3 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} + + +//n-propanol npropanol -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} + + +//isopropanol ipropanol -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} -4 O 0 {2,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} + -CH3CH2OCH3 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 C 0 {3,S} +//ethyl-methyl-ether +EME +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 O 0 {2,S} {4,S} +4 C 0 {3,S} + +//allylperoxy radical allylperoxy -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} + +//propen-1-peroxy radical propen1peroxy -1 C 0 {2,D} {4,S} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} -4 O 0 {1,S} {5,S} -5 O 1 {4,S} +1 C 0 {2,D} {4,S} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} +4 O 0 {1,S} {5,S} +5 O 1 {4,S} + +//propen-2-peroxy radical propen2peroxy -1 C 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 1 {4,S} +//2-formyl-ethoxy radical +OCHCH2CH2O +1 O 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 O 0 {4,D} + + +//1-formyl-ethoxy radical CH3CHOCHO -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} {5,D} -4 O 1 {2,S} -5 O 0 {3,D} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {5,D} +4 O 1 {2,S} +5 O 0 {3,D} -OCHCH2CH2O -1 O 1 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} {5,D} -5 O 0 {4,D} +//acetyl-methoxy radical CH3COCH2O -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} {5,S} -4 O 0 {2,D} -5 O 1 {3,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,D} +3 C 0 {2,S} {5,S} +4 O 0 {2,D} +5 O 1 {3,S} + +//oxiranylmethoxy radical oxiranylmethoxy -1 O 1 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} {5,S} -4 C 0 {3,S} {5,S} -5 O 0 {3,S} {4,S} +1 O 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {4,S} {5,S} {2,S} +4 C 0 {3,S} {5,S} +5 O 0 {3,S} {4,S} + + +//allyl-hydroperoxide +CH2CHCH2OOH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} + + +//propen-1-hydroperoxide +propen1ooh +1 C 0 {2,D} {4,S} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} +4 O 0 {1,S} {5,S} +5 O 0 {4,S} + +//propen-2-hydroperoxide +propen2ooh +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} + +//n-propylperoxy radical npropylperoxy -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 1 {4,S} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} + + + + +//isopropylperoxy radical +ipropylperoxy +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 1 {4,S} + +//3-hydroperoxyl-1-propyl radical QOOH_1 -1 C 1 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} + + + +//3-hydroperoxyl-2-propyl radical QOOH_2 -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 O 0 {3,S} {5,S} -5 O 0 {4,S} +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} + + + +//2-methyl-2-hydroperoxyl-ethyl radical QOOH_3 -1 C 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} -4 O 0 {2,S} {5,S} -5 O 0 {4,S} +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} -ipropylperoxy -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} -4 O 0 {2,S} {5,S} -5 O 1 {4,S} - -OCH2OOH -1 O 1 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} {4,S} -4 O 0 {3,S} -CH4 -1 C 0 +//n-propyl-hydroperoxide +npropylooh +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} -CH2(S) -1 C 2S -CH2(T) -1 C 2T -OCCO -1 O 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} -CH3CHCCH -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} - -CH3CHCHCH2 -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} - -CH2CCH3CH2 -1 C 1 {2,S} -2 C 0 {1,S} {3,S} {4,D} -3 C 0 {2,S} -4 C 0 {2,D} - -CH2CCCH2 -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} +//isopropyl-hydroperoxide +ipropylooh +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} -CH2CHCCH -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} -CH2CCCH -1 C 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} +//1-formyl-ethylperoxy radical +CH3CHOOCHO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {5,S} +3 C 0 {2,S} {4,D} +4 O 0 {3,D} +5 O 0 {2,S} {6,S} +6 O 1 {5,S} + + +//2-formyl-ethylperoxy radical +OCHCH2CH2OO +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 1 {5,S} + + +//acetyl-methylperoxy radical +CH3COCH2OO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,D} +3 C 0 {2,S} {5,S} +4 O 0 {2,D} +5 O 0 {3,S} {6,S} +6 O 1 {5,S} + + +//oxiranyl-methylperoxy +oxiranylmoo +1 O 1 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {5,S} {6,S} {3,S} +5 C 0 {4,S} {6,S} +6 O 0 {4,S} {5,S} + + +//1-formyl-ethyl-hydroperoxide +CH3CHOOHCHO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} {6,D} +4 O 0 {2,S} {5,S} +5 O 0 {4,S} +6 O 0 {3,D} + + +//2-formyl-ethyl-hydroperoxide +OCHCH2CH2OOH +1 O 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} + + +//acetyl-methyl-hydroperoxide +CH3COCH2OOH +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,D} +3 C 0 {2,S} {5,S} +4 O 0 {2,D} +5 O 0 {3,S} {6,S} +6 O 0 {5,S} + + +//oxiranyl-methyl-hydroperoxide +cC2H3OCH2OOH +1 O 0 {2,S} {3,S} +2 C 0 {1,S} {3,S} +3 C 0 {1,S} {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 O 0 {4,S} {6,S} +6 O 0 {5,S} + + +//3-hydroperoxy-propylperoxy radical +HOOCH2CH2CH2OO +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 1 {6,S} + + +//1-methyl-2-hydroperoxy-ethylperoxy radical +CH3CHOOCH2OOH +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 1 {6,S} + + +//2-hydroperoxy-propylperoxy radical +CH3CHOOHCH2OO +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 1 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} + + +//1,3-dihydroperoxy-prop-2-yl radical +HOOCH2CHCH2OOH +1 O 0 {2,S} +2 O 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 O 0 {5,S} {7,S} +7 O 0 {6,S} + + +//2,3-dihydroperoxy-prop-1-yl radical +CH2CHOOHCH2OOH +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {6,S} +3 C 0 {2,S} {4,S} +4 O 0 {3,S} {5,S} +5 O 0 {4,S} +6 O 0 {2,S} {7,S} +7 O 0 {6,S} + +//1,3-butadiyne +HCCCCH +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} + + +//but-3-yn-1-en-1-yl radical HCCCHCH -1 C 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,D} -4 C 1 {3,D} +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,D} +4 C 1 {3,D} + + +//but-1-yn-3-en-3-yl radical +CH2CCCH +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} + + +//1-buten-3-yne +CH2CHCCH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} + + +//1,2,3-butatriene +butatriene123 +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} {4,D} +4 C 0 {3,D} + + +//1,2-butadien-1-yl radical +CH3CHCCH +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -CH3CHCCH2 -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 C 0 {3,D} -CH2CHCHCH2 -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} +//1,3-butadien-2-yl radical +CH2CHCCH2 +1 C 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + + +//1,3-butadien-1-yl radical +CH2CHCHCH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 C 1 {3,D} + +//1-butyne butyne1 -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} -tbutyl -1 C 0 {2,S} -2 C 1 {1,S} {3,S} {4,S} -3 C 0 {2,S} -4 C 0 {2,S} -ibutyl -1 C 1 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} -4 C 0 {2,S} +//1,2-butadiene +CH3CHCCH2 +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,D} +4 C 0 {3,D} -butyl_1 -1 C 1 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} -butyl_2 -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} - -butene_1 -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} - -trans_butene_2 -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,S} -4 C 0 {3,S} +//1,3-butadiene +butadiene13 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + + +//1-methyl-allyl +m1_allyl +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + + +//2-methyl-allyl +m2_allyl +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {4,D} +3 C 0 {2,S} +4 C 0 {2,D} + + +//1-buten-1-yl +buten1yl1 +1 C 1 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + +//3-buten-1-yl +buten3yl1 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} + + +//2-buten-2-yl +buten22yl +1 C 0 {2,S} +2 C 1 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} + + +//1-butene +butene1 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + + +//cis-2-butene +butene2c +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} + + +//trans-2-butene +butene2t +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} + + +//isobutene isobutene -1 C 0 {2,D} -2 C 0 {1,D} {3,S} {4,S} -3 C 0 {2,S} -4 C 0 {2,S} +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} -nbutane -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} -ibutane -1 C 0 {2,S} -2 C 0 {1,S} {3,S} {4,S} -3 C 0 {2,S} -4 C 0 {2,S} +//1-butyl radical +butyl_1 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} -HCCCCH -1 C 0 {2,T} -2 C 0 {1,T} {3,S} -3 C 0 {2,S} {4,T} -4 C 0 {3,T} -HC2 -1 C 1 {2,T} -2 C 0 {1,T} +//2-butyl radical +butyl_2 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} -C2(T) -1 C 1 {2,T} -2 C 1 {1,T} -C2O(S) -1 C 2S {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} +//isobutyl radical +ibutyl +1 C 1 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} -C2O -1 C 2T {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} -H2 -1 H 0 {2,S} -2 H 0 {1,S} +//tert-butyl radical +tbutyl +1 C 0 {2,S} +2 C 1 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} + + +//n-butane +nbutane +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + + +//isobutane +ibutane +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,S} +3 C 0 {2,S} +4 C 0 {2,S} -CH -1 C 3 diff --git a/output/RMG_database/thermo_libraries/DFT_QCI_thermo/Library.txt b/output/RMG_database/thermo_libraries/DFT_QCI_thermo/Library.txt index 5829dc980f..59355ed0cb 100644 --- a/output/RMG_database/thermo_libraries/DFT_QCI_thermo/Library.txt +++ b/output/RMG_database/thermo_libraries/DFT_QCI_thermo/Library.txt @@ -1,197 +1,659 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// DFT_QCI_thermo library -// -//////////////////////////////////////////////////////////////////////////////// - -1 CH3 35.25 46.44 9.36 10.11 10.85 11.55 12.86 14.03 16.21 0 0 0 -2 HOOH -32.55 55.78 9.9 10.83 11.73 12.5 13.72 14.66 16.28 0 0 0 -3 CH2O -26.22 52.16 8.44 9.33 10.38 11.42 13.25 14.69 16.9 0 0 0 -4 CH3O 4.87 54.42 9.87 11.64 13.32 14.81 17.21 19.04 21.89 0 0 0 -5 CH2OH -3.84 58.19 11.45 12.96 14.32 15.46 17.23 18.59 20.93 0 0 0 -6 CH3OH -48.47 57.18 10.59 12.35 14.25 16.01 18.95 21.25 25.02 0 0 0 -7 HOCO -44.11 60.19 11.25 12.8 13.96 14.84 16.08 16.88 17.91 0 0 0 -8 formyloxy -29.51 59.94 9.81 11.32 12.68 13.78 15.39 16.47 17.98 0 0 0 -9 CH3OO 3.82 64.41 12.08 14.18 16.24 18.05 20.9 23.01 26.26 0 0 0 -10 formylperoxyl -24.8 66.19 14.25 16.54 18.3 19.62 21.42 22.5 23.78 0 0 0 -11 OCHCH2CH2OOH -60.73 89.68 29.4 33.27 36.95 40.23 45.51 49.44 55.47 0 0 0 -12 CH3COCH2OOH -67.94 85.82 28.37 33.77 38.22 41.77 46.97 50.61 56.09 0 0 0 -13 cC2H3OCH2OOH -39.31 80.91 28.9 34.87 39.57 43.17 48.19 51.59 56.8 0 0 0 -14 HCO 10.08 53.51 8.25 8.68 9.18 9.68 10.6 11.34 12.47 0 0 0 -15 formic_acid -90.87 59.46 11.02 13.15 15.14 16.85 19.42 21.14 23.32 0 0 0 -16 CH3OOH -30.39 67.11 14.62 17.11 19.4 21.37 24.47 26.79 30.47 0 0 0 -17 CH3CH2OCH2 -6.92 76.06 21.44 25.7 29.73 33.23 38.79 42.95 49.45 0 0 0 -18 CH2CH2OCH3 -0.95 77.59 21.21 25.3 29.2 32.66 38.26 42.51 49.21 0 0 0 -19 CH3CHOCH3 -8.27 75.54 21.48 25.8 29.73 33.09 38.46 42.58 49.16 0 0 0 -20 CH3CH2CHOH -17.02 78.74 21.22 25.67 29.69 33.11 38.51 42.57 49.06 0 0 0 -21 CH3CHOHCH2 -14.14 76.56 22.67 26.97 30.74 33.91 38.93 42.77 49.05 0 0 0 -22 CH3COHCH3 -22.33 74.56 21.77 26.05 29.95 33.3 38.64 42.68 49.13 0 0 0 -23 ipropoxy -9.85 72.53 20.83 25.56 29.74 33.3 38.96 43.24 50 0 0 0 -24 CH2CH2CH2OH -10.97 79.48 22.04 26.17 30.07 33.41 38.68 42.66 49.06 0 0 0 -25 CH3CHCH2OH -13.23 80.42 21.04 25.11 28.98 32.38 37.87 42.05 48.76 0 0 0 -26 C3H8 -24.27 66.07 17.76 22.39 26.7 30.47 36.6 41.32 48.85 0 0 0 -27 CH2CCO 33.02 66.05 15.09 17.26 19.13 20.72 23.23 25.1 27.95 0 0 0 -28 propynal 33.48 65.54 15.1 17.48 19.41 20.99 23.45 25.24 27.98 0 0 0 -29 oxirane -12.07 57.94 11.43 14.85 17.98 20.59 24.54 27.39 31.72 0 0 0 -30 ethenol -29.12 62.18 15.02 18.07 20.54 22.51 25.45 27.61 31.14 0 0 0 -31 CH3CHO -39.24 62.99 12.97 15.48 17.95 20.18 23.83 26.59 30.87 0 0 0 -32 CH3CH2O -2.66 66.84 15.8 18.82 21.65 24.13 28.15 31.21 36.01 0 0 0 -33 CH3OCH2 0.73 67.32 15.53 18.29 21.02 23.46 27.41 30.39 35.08 0 0 0 -34 CH2CH2OH -5.79 69.42 16.84 19.49 21.95 24.11 27.6 30.31 34.79 0 0 0 -35 CH3CHOH -12.92 68.09 15.82 18.76 21.49 23.84 27.55 30.36 34.89 0 0 0 -36 C2H3O2 28.07 68.05 16.8 20.06 22.7 24.76 27.69 29.68 32.63 0 0 0 -37 CHCHOOH 54.77 74.8 18.5 21.01 23.09 24.72 27.09 28.79 31.5 0 0 0 -38 OCH2CHO -18.04 70.09 15.74 19.02 21.8 24.02 27.24 29.44 32.62 0 0 0 -39 CH2OCOH -37.47 70.12 17.17 20.16 22.87 25.13 28.42 30.56 33.29 0 0 0 -40 CH3OCO -37.83 70.5 15.26 17.74 20.19 22.37 25.81 28.27 31.76 0 0 0 -41 cC2H3O2 -8.75 66.41 15.49 18.87 21.7 23.96 27.29 29.62 33.07 0 0 0 -42 acetyloxy -44.66 67.74 14.61 17.66 20.34 22.56 25.94 28.35 31.93 0 0 0 -43 CH2COOH -55.81 67.8 16.49 19.87 22.65 24.95 28.45 30.84 33.78 0 0 0 -44 OCHOOH -68.9 67.24 17.22 19.74 21.35 22.49 24.14 25.39 27.47 0 0 0 -45 ethanol -56.24 66.77 15.67 19.24 22.57 25.46 30.09 33.6 39.27 0 0 0 -46 CH3OCH3 -43.93 63.86 15.77 18.92 22.07 24.95 29.76 33.49 39.39 0 0 0 -47 C2H6 -19.5 54.73 12.57 15.51 18.42 21.06 25.49 28.96 34.59 0 0 0 -48 OCHCO -14.75 67.19 13.86 15.6 17.09 18.33 20.23 21.56 23.46 0 0 0 -49 OCCOH 5.93 65.75 14.28 16.05 17.47 18.61 20.3 21.48 23.25 0 0 0 -50 C3H3 86.21 60.63 14.9 17.21 19 20.43 22.68 24.42 27.32 0 0 0 -51 H2CC 99.43 54.47 10.53 11.5 12.36 13.11 14.38 15.42 17.18 0 0 0 -52 H2CC(T) 146.96 55.63 9.32 10.47 11.54 12.48 14.03 15.22 17.13 0 0 0 -53 C2H2 56.1 47.73 10.27 11.79 12.85 13.67 14.94 15.97 17.79 0 0 0 -54 C2H2JJ 144.72 54.21 9.63 10.9 11.97 12.88 14.32 15.44 17.25 0 0 0 -55 C2H3 72.2 55.78 10.41 12.28 13.89 15.23 17.38 19.05 21.77 0 0 0 -56 C2H4JJ 79.52 57.01 13.22 15.37 17.19 18.72 21.23 23.22 26.51 0 0 0 -57 C2H4 13.55 52.25 10.17 12.51 14.73 16.67 19.8 22.2 26.08 0 0 0 -58 glyoxal -50.74 64.55 14.48 17.03 19.41 21.41 24.26 26.01 28.19 0 0 0 -59 lactone -40.91 63.08 13.08 15.99 18.41 20.35 23.2 25.16 28.02 0 0 0 -60 hydroxyketene -35.59 66.58 15.92 18.16 19.88 21.24 23.27 24.75 27.13 0 0 0 -61 C32CH2OOH -37.78 75.15 20 24.1 27.75 30.83 35.65 39.22 44.8 0 0 0 -62 CH3OOCH3 -28.59 72.22 19.47 23.3 26.88 30 35.04 38.86 44.84 0 0 0 -63 CH2CHCH2OOH -10.19 82.03 25.13 29.03 32.69 35.84 40.8 44.47 50.25 0 0 0 -64 propen1ooh -13.57 81.56 23.58 28.05 31.99 35.3 40.41 44.17 50.07 0 0 0 -65 propen2ooh -18.11 78.9 24.92 29.7 33.46 36.48 41.12 44.6 50.2 0 0 0 -66 npropylooh -42.14 84.19 25.71 31.19 36.07 40.2 46.68 51.49 59.01 0 0 0 -67 ipropylooh -46.52 82.43 26.88 32.34 37.1 41.08 47.29 51.9 59.17 0 0 0 -68 CH2CHCO 24.52 67.91 15.61 18.59 21.17 23.32 26.65 29.05 32.71 0 0 0 -69 CH2CCHO 46.45 70.26 16.31 19.12 21.61 23.72 27.02 29.41 32.99 0 0 0 -70 CHCHCHO 45.67 67.33 16.24 19.74 22.69 25.03 28.29 30.37 33.17 0 0 0 -71 C2H5 29.43 59.12 12.25 14.77 17.18 19.31 22.84 25.61 30.13 0 0 0 -72 oxiranyl 40.22 60.35 11.24 14.16 16.71 18.77 21.83 23.99 27.26 0 0 0 -73 CHCHOH 32.17 62.75 14.65 17.72 20 21.59 23.58 24.88 27.02 0 0 0 -74 CH2COH 28.54 64.12 14.36 16.86 18.74 20.19 22.32 23.9 26.53 0 0 0 -75 vinoxy 4.75 61.85 12.72 15.28 17.49 19.32 22.13 24.19 27.35 0 0 0 -76 acetyl -1.95 63.74 12.06 14.11 16.08 17.82 20.67 22.81 26.16 0 0 0 -77 C2H5O2 -4.07 74.15 17.58 21.35 24.74 27.61 32.09 35.39 40.51 0 0 0 -78 CH2CH2OOH 12.88 79.03 19.84 23.33 26.39 28.92 32.8 35.65 40.14 0 0 0 -79 allene 47.11 59.34 13.97 17.02 19.63 21.79 25.18 27.73 31.82 0 0 0 -80 propyne 46.16 58.99 14.37 17.14 19.55 21.6 24.93 27.49 31.65 0 0 0 -81 cC3H4 69.38 58.01 12.51 16.02 19.01 21.43 25.07 27.72 31.84 0 0 0 -82 npropyl 25.21 69.28 17.39 21.53 25.29 28.54 33.78 37.81 44.29 0 0 0 -83 ipropyl 26.01 68.9 16.37 20.25 24.07 27.48 33.07 37.34 44.11 0 0 0 -84 ethynol 23.15 59.1 13.44 15.17 16.46 17.47 19.01 20.21 22.29 0 0 0 -85 ketene -10.78 57.63 12.31 14.11 15.57 16.77 18.67 20.12 22.44 0 0 0 -86 oxirene 65.92 60.48 13.18 15.06 16.52 17.67 19.38 20.64 22.68 0 0 0 -87 CHCHOjj 39.29 62.75 13.11 15.21 16.88 18.18 19.98 21.14 22.73 0 0 0 -88 allyl 42.04 61.54 14.89 18.72 21.97 24.63 28.72 31.76 36.6 0 0 0 -89 cC3H5 71.09 61.58 13.61 17.85 21.43 24.32 28.65 31.79 36.69 0 0 0 -90 propen1yl 61.96 65.41 15.14 18.18 21.04 23.56 27.66 30.78 35.73 0 0 0 -91 propen2yl 65.51 64.88 15.28 18.48 21.36 23.85 27.84 30.89 35.74 0 0 0 -92 C2H3OOH -7.9 73.04 18.38 21.58 24.39 26.69 30.1 32.51 36.24 0 0 0 -93 acetic_acid -103.2 68.19 15.6 19.25 22.52 25.35 29.79 33 37.45 0 0 0 -94 methyl_formate -85.78 69 15.45 18.67 21.95 24.91 29.59 32.89 37.38 0 0 0 -95 HOOCH2CH2CH2OO -26.53 97.98 34.87 40.13 44.71 48.53 54.44 58.75 65.38 0 0 0 -96 CH3CHOOCH2OOH -29.64 95.85 36.16 41.94 46.34 49.78 55.07 59.08 65.5 0 0 0 -97 CH3CHOOHCH2OO -29.54 95.57 36.52 42.43 47.25 51.04 56.52 60.37 66.33 0 0 0 -98 HOOCH2CHCH2OOH -14.25 95.31 38.23 48.37 54.36 57.48 60.49 62.48 66.33 0 0 0 -99 CH2CHOOHCH2OOH -14.47 102.1 35.63 41.46 46.23 50 55.51 59.4 65.34 0 0 0 -100 OHCH2CH2OO -26.3 88.33 27.2 31.13 34.49 37.42 42.17 45.73 51.19 0 0 0 -101 CH3CHOOHCHO -63.38 85.49 28.66 33.76 38.09 41.61 46.84 50.5 56.01 0 0 0 -102 oxiranylmethylperoxy -2.62 83.96 23.63 28.6 33.06 36.76 42.29 46.16 51.9 0 0 0 -103 HOOCH2CH2OOH -20.27 89.7 29.55 33.82 37.04 39.59 43.54 46.51 51.21 0 0 0 -104 CH3CHOOCHO -27.48 85.46 25.58 30.38 34.46 37.76 42.68 46.16 51.4 0 0 0 -105 CH3COCH2OO -30.79 86.93 25.24 29.96 34 37.3 42.29 45.86 51.26 0 0 0 -106 ketenylperoxy 20.5 75.79 18.67 20.75 22.36 23.61 25.41 26.65 28.44 0 0 0 -107 HCCO 37.64 58.8 11.97 13.09 13.94 14.64 15.74 16.57 17.91 0 0 0 -108 cCO3 -38.79 60.99 11.64 13.42 14.74 15.72 17.04 17.84 18.84 0 0 0 -109 propene 6.24 63.59 15.33 19.03 22.5 25.54 30.44 34.19 40.14 0 0 0 -110 cC3H6 14.26 59.42 13.36 18.13 22.35 25.82 31.11 34.96 41 0 0 0 -111 C3H6JJ 72.55 70.43 17.44 20.95 24.16 26.95 31.47 34.95 40.47 0 0 0 -112 acrolein -14.2 65.35 16.87 20.41 23.49 26.1 30.14 33.04 37.3 0 0 0 -113 CH3CHCO -13.82 68.58 16.45 19.54 22.36 24.81 28.75 31.71 36.31 0 0 0 -114 cC3H4O 13.88 62.93 14.06 18.44 22.19 25.21 29.64 32.73 37.35 0 0 0 -115 C3H4OJJ 47.18 69.68 18.77 22.18 25.08 27.48 31.17 33.88 37.99 0 0 0 -116 O2 0.68 46.74 7 7.15 7.37 7.59 7.97 8.24 8.58 0 0 0 -117 H 52.1 27.36 4.96 4.96 4.96 4.96 4.96 4.96 4.96 0 0 0 -118 C 171.29 35.54 4.96 4.96 4.96 4.96 4.96 4.96 4.96 0 0 0 -119 O 59.64 36.4 4.96 4.96 4.96 4.96 4.96 4.96 4.96 0 0 0 -120 CO -26.44 47.14 6.95 6.99 7.09 7.24 7.57 7.87 8.34 0 0 0 -121 CO2 -94.36 50.99 8.87 9.84 10.63 11.26 12.23 12.9 13.82 0 0 0 -122 OH 8.69 42.53 6.95 6.95 6.95 6.97 7.07 7.23 7.72 0 0 0 -123 HO2 3.07 54.61 8.28 8.82 9.38 9.88 10.66 11.26 12.25 0 0 0 -124 H2O -58.46 45.02 7.99 8.15 8.37 8.63 9.17 9.73 11.01 0 0 0 -125 acetylperoxy -36.67 76.21 19.91 23.07 25.85 28.15 31.56 33.9 37.28 0 0 0 -126 hydroperoxyl_acetyl -17.2 79.32 22.35 25.83 28.49 30.44 33.07 34.81 37.39 0 0 0 -127 hydroperoxyl_vinoxy -34.67 73.73 21.04 25.44 28.98 31.67 35.2 37.28 39.6 0 0 0 -128 vinoxyperoxy -18.09 77.55 19.79 23.22 26.1 28.39 31.7 33.97 37.29 0 0 0 -129 allyloxy 25.06 72.63 18.45 22.37 25.85 28.76 33.26 36.56 41.63 0 0 0 -130 propen1oxy -4.44 71.94 17.66 21.3 24.73 27.71 32.46 35.99 41.38 0 0 0 -131 CH2CH2CHO 7.36 75.41 19.41 22.49 25.45 28.06 32.31 35.53 40.59 0 0 0 -132 oxiranylmethyl 26.63 68.55 17.89 22.39 26.16 29.17 33.61 36.79 41.68 0 0 0 -133 CH2OCHCH2 22.8 72.91 19.07 23.06 26.47 29.24 33.39 36.38 41.02 0 0 0 -134 CH3CHCHO -4.96 71.27 18.06 21.58 24.93 27.85 32.53 36.02 41.39 0 0 0 -135 CH3CH2CO -6.18 74.68 17.76 20.93 24.04 26.82 31.36 34.8 40.18 0 0 0 -136 propen2oxy -6.15 72.93 17.86 21.85 25.33 28.26 32.82 36.17 41.25 0 0 0 -137 oxetanyl1 25.09 66.24 15.35 20.12 24.34 27.8 32.98 36.65 42.16 0 0 0 -138 oxetanyl2 31.23 66.78 16.19 20.78 24.88 28.26 33.35 36.97 42.38 0 0 0 -139 acetone -51.21 70.9 17.53 21.65 25.52 28.9 34.34 38.41 44.77 0 0 0 -140 propen1ol -34.7 70.85 20.67 24.56 28.02 30.98 35.68 39.25 45.02 0 0 0 -141 propen2ol -39.44 69.6 20.59 25.3 29.06 32.04 36.55 39.89 45.32 0 0 0 -142 cC3H6O -21.56 67.16 17.38 22.08 26.33 29.92 35.48 39.56 45.86 0 0 0 -143 propanal -43.67 73.5 18.92 22.42 25.99 29.23 34.57 38.63 44.94 0 0 0 -144 propen3ol -28.93 72.64 21.54 25.01 28.2 31.01 35.6 39.14 44.92 0 0 0 -145 oxetane -18.29 65.61 15.21 20.43 25.24 29.29 35.49 39.92 46.6 0 0 0 -146 npropanol -60.69 76.31 20.87 25.94 30.62 34.65 41.04 45.85 53.48 0 0 0 -147 ipropanol -64.83 74.2 21.77 26.89 31.47 35.35 41.49 46.13 53.57 0 0 0 -148 CH3CH2OCH3 -51.54 73.52 22.57 26.95 31.12 34.9 41.2 46.07 53.78 0 0 0 -149 allylperoxy 24.09 80.56 21.15 25.43 29.2 32.34 37.16 40.67 46.07 0 0 0 -150 propen1peroxy 21.11 76.7 22.45 26.76 30.5 33.58 38.24 41.57 46.62 0 0 0 -151 propen2peroxy 17.91 76.2 23.08 27.64 31.33 34.26 38.62 41.76 46.64 0 0 0 -152 CH3CHOCHO -26.53 78.17 22.13 26.41 30.17 33.3 38.07 41.49 46.64 0 0 0 -153 OCHCH2CH2O -25.04 82.32 20.72 24.95 28.85 32.17 37.3 40.99 46.47 0 0 0 -154 CH3COCH2O -30.7 78.33 21.08 25.77 29.92 33.34 38.35 41.79 46.82 0 0 0 -155 oxiranylmethoxy -2.16 75.51 19.76 24.69 29.06 32.66 38.02 41.77 47.31 0 0 0 -156 npropylperoxy -8.38 83.49 23.02 28.24 32.94 36.92 43.11 47.67 54.73 0 0 0 -157 QOOH_1 7.26 88.49 25.27 30.39 34.78 38.41 43.99 48.1 54.53 0 0 0 -158 QOOH_2 5.1 88.21 24.29 29.11 33.52 37.27 43.13 47.45 54.15 0 0 0 -159 QOOH_3 4.5 85.49 26.48 31.26 35.42 38.88 44.22 48.17 54.42 0 0 0 -160 ipropylperoxy -12.99 80.87 24.25 29.24 33.67 37.42 43.34 47.77 54.72 0 0 0 -161 OCH2OOH -21.33 72.64 19.06 21.82 23.76 25.27 27.54 29.21 31.87 0 0 0 -162 CH4 -17.53 44.41 8.49 9.6 10.97 12.36 14.87 16.97 20.51 0 0 0 -163 CH2(S) 102.52 45.14 8.06 8.31 8.63 8.99 9.77 10.5 11.83 0 0 0 -164 CH2(T) 93.85 46.59 8.3 8.66 8.98 9.28 9.87 10.47 11.69 0 0 0 -165 OCCO 5.6 61.18 14.21 15.2 15.98 16.65 17.72 18.49 19.58 0 0 0 -166 CH3CHCCH 79.11 71.83 18.91 22.66 25.87 28.57 32.85 36.09 41.23 0 0 0 -167 CH3CHCHCH2 34.78 71.99 19.86 24.81 29.29 33.1 39.1 43.57 50.6 0 0 0 -168 CH2CCH3CH2 35.2 70.24 19.59 24.94 29.51 33.32 39.22 43.62 50.57 0 0 0 -169 CH2CCCH2 79.7 65.15 17.51 21.01 23.92 26.33 30.1 32.93 37.37 0 0 0 -170 CH2CHCCH 71.86 66.24 17.18 20.88 23.88 26.32 30.06 32.83 37.25 0 0 0 -171 CH2CCCH 121.56 70.27 18.68 21.24 23.29 24.97 27.64 29.68 32.95 0 0 0 -172 HCCCHCH 132.99 67.35 17.24 20.41 22.8 24.66 27.47 29.56 32.87 0 0 0 -173 CH3CHCCH2 40.97 69.71 18.95 23.2 27.03 30.32 35.57 39.54 45.78 0 0 0 -174 CH2CHCHCH2 28.95 65.82 18.48 23.96 28.66 32.35 37.56 41.12 46.59 0 0 0 -175 butyne1 42.02 69.18 19.47 23.9 27.69 30.86 35.89 39.71 45.81 0 0 0 -176 tbutyl 14.3 76.21 21.71 26.64 31.62 36.12 43.55 49.22 58.13 0 0 0 -177 ibutyl 19.15 76.39 23.23 28.98 34.04 38.33 45.13 50.31 58.58 0 0 0 -178 butyl_1 20.65 78.53 23.01 28.55 33.6 37.94 44.89 50.17 58.56 0 0 0 -179 butyl_2 18.01 78.98 21.99 27.3 32.36 36.82 44.06 49.58 58.28 0 0 0 -180 butene_1 1.88 73.18 20.82 26.08 30.86 34.96 41.53 46.49 54.36 0 0 0 -181 trans_butene_2 -0.84 70.68 21.14 25.96 30.54 34.59 41.2 46.25 54.24 0 0 0 -182 isobutene -2.22 70.16 21.12 26.15 30.77 34.8 41.35 46.34 54.27 0 0 0 -183 nbutane -28.28 76.34 25.39 30.69 35.76 40.25 47.63 53.34 62.48 0 0 0 -184 ibutane -30.67 71.16 23.9 30.21 35.82 40.56 48.08 53.8 63.01 0 0 0 -185 HCCCCH 113.13 59.15 17.18 19.78 21.53 22.84 24.83 26.35 28.87 0 0 0 -186 HC2 137.14 51.64 10.34 10.64 10.89 11.15 11.7 12.22 13.21 0 0 0 -187 C2(T) 200.8 47.81 6.99 7.13 7.33 7.55 7.93 8.2 8.56 0 0 0 -188 C2O(S) 110.61 53.61 10.25 11.02 11.64 12.16 12.94 13.46 14.15 0 0 0 -189 C2O 91.89 55.84 10.34 11.1 11.7 12.21 12.97 13.48 14.16 0 0 0 -190 H2 -0.01 31.09 6.95 6.95 6.95 6.95 7 7.1 7.49 0 0 0 -191 CH 142.34 42.27 6.95 6.96 6.99 7.06 7.29 7.55 8.08 0 0 0 + +//H2 +H2 0.000 31.095 6.948 6.948 6.949 6.954 6.995 7.095 7.493 0.000 0.000 0.000 + +//CH radical +CH 142.315 43.643 6.948 6.956 6.990 7.060 7.285 7.550 8.079 0.000 0.000 0.000 + +//CH2 singlet +CH2(S) 102.462 45.144 8.063 8.310 8.633 8.995 9.765 10.497 11.831 0.000 0.000 0.000 + +//CH2 triplet +CH2(T) 93.790 46.586 8.296 8.655 8.981 9.279 9.870 10.466 11.687 0.000 0.000 0.000 + +//methyl radical +CH3 35.163 46.435 9.360 10.115 10.854 11.553 12.856 14.029 16.210 0.000 0.000 0.000 + +//methane +CH4 -17.645 44.410 8.492 9.605 10.975 12.356 14.873 16.970 20.511 0.000 0.000 0.000 + +//hydroxyl radical +OH 8.911 43.903 6.948 6.948 6.953 6.971 7.066 7.234 7.723 0.000 0.000 0.000 + +//H2O +H2O -58.023 45.035 7.998 8.160 8.392 8.649 9.189 9.749 11.025 0.000 0.000 0.000 + +//carbon monoxide +CO -26.323 47.136 6.954 6.995 7.094 7.240 7.575 7.872 8.342 0.000 0.000 0.000 + +//formyl radical +HCO 10.166 53.514 8.254 8.683 9.176 9.680 10.604 11.341 12.468 0.000 0.000 0.000 + +//formaldehyde +CH2O -26.159 52.160 8.443 9.326 10.378 11.422 13.254 14.685 16.902 0.000 0.000 0.000 + +//hydroxymethylene singlet +HCOH(S) 26.108 53.701 8.690 9.849 11.134 12.347 14.347 15.799 17.849 0.000 0.000 0.000 + +//hydroxymethylene triplet +HCOH(T) 51.830 58.324 10.197 11.246 12.177 12.943 14.111 14.992 16.475 0.000 0.000 0.000 + +//methoxy radical +CH3O 4.884 54.422 9.872 11.640 13.325 14.806 17.210 19.036 21.889 0.000 0.000 0.000 + +//hydroxymethyl radical +CH2OH -3.590 58.190 11.448 12.958 14.318 15.456 17.227 18.589 20.925 0.000 0.000 0.000 + +//methanol +CH3OH -48.240 57.185 10.587 12.352 14.254 16.013 18.952 21.247 25.018 0.000 0.000 0.000 + +//O2 +O2 0.000 48.924 7.000 7.151 7.369 7.596 7.977 8.239 8.580 0.000 0.000 0.000 + +//hydroperoxyl radical +HO2 2.733 54.609 8.285 8.816 9.377 9.875 10.664 11.259 12.253 0.000 0.000 0.000 + +//hydrogen-peroxide +HOOH -32.097 55.779 9.897 10.831 11.728 12.501 13.720 14.660 16.279 0.000 0.000 0.000 + +//carbon dioxide +CO2 -94.125 50.992 8.869 9.845 10.626 11.264 12.229 12.898 13.822 0.000 0.000 0.000 + +//hydroxycarbonyl radical +HOCO -43.681 60.193 11.253 12.802 13.956 14.837 16.078 16.880 17.908 0.000 0.000 0.000 + +//formyloxy radical +formyloxy -30.207 60.345 12.240 13.410 14.377 15.196 16.462 17.336 18.524 0.000 0.000 0.000 + +//formic acid +formic_acid -90.466 59.464 11.017 13.147 15.139 16.849 19.423 21.140 23.318 0.000 0.000 0.000 + +//methylperoxy radical +CH3OO 3.263 64.410 12.076 14.177 16.239 18.046 20.904 23.012 26.263 0.000 0.000 0.000 + +//hydroxymethoxy radical +HOCH2O -40.555 64.473 13.221 15.915 18.157 19.910 22.422 24.168 26.843 0.000 0.000 0.000 + +//methyl-hydroperoxide +CH3OOH -30.726 67.106 14.618 17.113 19.403 21.368 24.470 26.791 30.466 0.000 0.000 0.000 + +//3-dioxiranone +cCO3 -39.061 60.992 11.641 13.420 14.737 15.718 17.036 17.843 18.839 0.000 0.000 0.000 + +//formylperoxy radical +formylperoxy -25.183 66.189 14.255 16.544 18.298 19.623 21.416 22.504 23.781 0.000 0.000 0.000 + +//formyl-hydroperoxide +OCHOOH -69.069 67.243 17.217 19.740 21.349 22.485 24.140 25.387 27.466 0.000 0.000 0.000 + +//hydroperoxy-methoxy radical +HOOCH2O -21.543 72.641 19.059 21.820 23.763 25.265 27.536 29.213 31.870 0.000 0.000 0.000 + +//hydroxymethyl-peroxy radical +HOCH2OO -39.477 72.460 17.716 20.358 22.565 24.339 26.928 28.737 31.532 0.000 0.000 0.000 + +//hydroperoxy-methanol +HOOCH2OH -75.310 72.773 19.912 23.176 25.963 28.132 31.112 33.100 36.163 0.000 0.000 0.000 + +//C2 singlet +//C2(S) 197.564 45.463 6.970 7.063 7.228 7.426 7.802 8.087 8.488 + +//C2 triplet +C2(T) 199.390 47.814 6.990 7.126 7.332 7.553 7.934 8.203 8.559 0.000 0.000 0.000 + +//ethynyl radical +HC2 135.700 51.641 10.340 10.641 10.891 11.150 11.697 12.221 13.212 0.000 0.000 0.000 + +//acetylene ethyne +C2H2 54.640 47.728 10.273 11.786 12.854 13.669 14.942 15.966 17.787 0.000 0.000 0.000 + +//acetylene triplet +C2H2(T) 143.701 54.212 9.634 10.896 11.974 12.877 14.323 15.440 17.247 0.000 0.000 0.000 + +//vinylidene singlet +H2CC(S) 98.417 53.097 10.526 11.500 12.355 13.107 14.382 15.421 17.180 0.000 0.000 0.000 + +//vinylidene triplet +H2CC(T) 145.946 55.633 9.320 10.467 11.539 12.482 14.029 15.223 17.135 0.000 0.000 0.000 + +//vinyl radical +C2H3 71.151 55.777 10.415 12.276 13.886 15.235 17.385 19.047 21.768 0.000 0.000 0.000 + +//ethylidyne radical +CCH3 120.390 56.468 10.461 12.226 13.853 15.263 17.545 19.284 22.020 0.000 0.000 0.000 + +//ethene +C2H4 12.476 52.254 10.170 12.505 14.733 16.674 19.803 22.200 26.076 0.000 0.000 0.000 + +//ethene triplet +C2H4(T) 79.052 57.013 13.222 15.372 17.192 18.725 21.229 23.224 26.514 0.000 0.000 0.000 + +//ethylidene singlet +CHCH3(S) 87.469 57.911 11.521 13.507 15.431 17.150 20.007 22.231 25.785 0.000 0.000 0.000 + +//ethylidene triplet +CHCH3(T) 84.827 59.111 11.007 13.097 15.099 16.860 19.742 21.977 25.583 0.000 0.000 0.000 + +//ethyl radical +C2H5 28.934 59.122 12.251 14.774 17.181 19.314 22.843 25.611 30.127 0.000 0.000 0.000 + +//ethane +C2H6 -20.028 54.726 12.565 15.512 18.421 21.059 25.487 28.964 34.591 0.000 0.000 0.000 + +//dicarbon monoxide singlet +C2O(S) 110.367 53.610 10.245 11.021 11.645 12.161 12.939 13.461 14.149 0.000 0.000 0.000 + +//dicarbon monoxide triplet +C2O(T) 91.049 55.836 10.343 11.096 11.703 12.208 12.970 13.483 14.160 0.000 0.000 0.000 + +//kentyl radical +HCCO 42.404 58.805 11.970 13.092 13.942 14.635 15.735 16.572 17.909 0.000 0.000 0.000 + +//ethynol +ethynol 22.030 59.097 13.438 15.172 16.461 17.467 19.010 20.208 22.286 0.000 0.000 0.000 + +//ketene +ketene -11.679 57.631 12.306 14.108 15.568 16.770 18.670 20.117 22.439 0.000 0.000 0.000 + +//CHCHO +ketene(T) 38.991 62.753 13.107 15.207 16.880 18.179 19.979 21.136 22.731 0.000 0.000 0.000 + +//oxirene +oxirene 65.089 60.479 13.179 15.057 16.524 17.671 19.382 20.642 22.684 0.000 0.000 0.000 + +//oxiranyl radical +oxiranyl 39.967 60.352 11.243 14.159 16.706 18.770 21.828 23.989 27.256 0.000 0.000 0.000 + +//2-hydroxy-vinyl radical +CHCHOH 31.463 62.748 14.653 17.718 19.999 21.591 23.584 24.881 27.021 0.000 0.000 0.000 + +//1-hydroxy-vinyl radical +CH2COH 27.838 64.116 14.363 16.856 18.744 20.190 22.320 23.901 26.535 0.000 0.000 0.000 + +//vinoxy radical +vinoxy 4.427 61.853 12.720 15.276 17.486 19.318 22.133 24.186 27.351 0.000 0.000 0.000 + +//acetyl radical +acetyl -2.271 63.738 12.064 14.111 16.078 17.824 20.667 22.815 26.158 0.000 0.000 0.000 + +//oxirane ethylene-oxide +oxirane -12.356 57.942 11.426 14.853 17.980 20.587 24.544 27.388 31.722 0.000 0.000 0.000 + +//ethenol vinyl alcohol +ethenol -29.857 62.176 15.024 18.066 20.543 22.511 25.445 27.605 31.144 0.000 0.000 0.000 + +//acetaldehyde +CH3CHO -39.589 62.986 12.966 15.477 17.954 20.181 23.829 26.589 30.869 0.000 0.000 0.000 + +//ethoxy radical +CH3CH2O -3.059 66.844 15.802 18.824 21.653 24.132 28.151 31.206 36.006 0.000 0.000 0.000 + +//methoxy-methyl radical +CH3OCH2 0.773 67.315 15.533 18.290 21.024 23.462 27.406 30.387 35.080 0.000 0.000 0.000 + +//2-hydroxy-ethyl radical +CH2CH2OH -5.946 69.419 16.841 19.488 21.955 24.106 27.598 30.309 34.795 0.000 0.000 0.000 + +//1-hydroxy-ethyl radical +CH3CHOH -13.048 68.089 15.825 18.764 21.494 23.839 27.553 30.360 34.892 0.000 0.000 0.000 + +//ethanol +ethanol -56.422 66.773 15.674 19.241 22.574 25.462 30.088 33.605 39.265 0.000 0.000 0.000 + +//dimethyl-ether +DME -43.917 63.856 15.775 18.915 22.066 24.947 29.763 33.488 39.389 0.000 0.000 0.000 + +//ethenedial triplet +OCCO(T) 4.834 61.184 14.208 15.201 15.983 16.649 17.719 18.490 19.579 0.000 0.000 0.000 + +//1,2-dionyl-ethyl radical +OCHCO -14.899 67.191 13.857 15.602 17.092 18.334 20.230 21.559 23.460 0.000 0.000 0.000 + +//1-hydroxyl-ketenyl radical +OCCOH 5.313 65.745 14.276 16.054 17.471 18.612 20.304 21.483 23.249 0.000 0.000 0.000 + +//glyoxal +glyoxal -50.919 64.554 14.478 17.028 19.406 21.413 24.263 26.010 28.192 0.000 0.000 0.000 + +//oxiranone aceto-lactone +oxiranone -41.023 63.082 13.081 15.993 18.414 20.353 23.198 25.160 28.016 0.000 0.000 0.000 + +//hydroxy-ketene +hydroxyketene -36.154 66.577 15.920 18.159 19.881 21.236 23.268 24.755 27.132 0.000 0.000 0.000 + +//ethynediol +ethynediol -5.130 67.354 17.316 18.995 20.349 21.460 23.198 24.538 26.841 0.000 0.000 0.000 + +//vinylperoxy radical +CH2CHOO 27.516 68.050 16.796 20.057 22.697 24.760 27.694 29.683 32.629 0.000 0.000 0.000 + +//2-hydroperoxyl-vinyl radical +CHCHOOH 53.494 74.802 18.500 21.013 23.088 24.719 27.092 28.788 31.504 0.000 0.000 0.000 + +//formyl-methoxy radical +OCH2CHO -18.263 70.091 15.735 19.025 21.803 24.021 27.241 29.443 32.623 0.000 0.000 0.000 + +//formyloxyl-methyl radical +CH2OCHO -37.259 70.119 17.173 20.159 22.873 25.133 28.423 30.563 33.294 0.000 0.000 0.000 + +//methoxyl-formyl radical +CH3OCO -37.616 70.503 15.263 17.744 20.194 22.368 25.812 28.271 31.762 0.000 0.000 0.000 + +//oxiranyloxy radical +cC2H3O2 -8.906 67.786 15.486 18.872 21.696 23.961 27.294 29.620 33.074 0.000 0.000 0.000 + +//acetyloxy radical +acetyloxy -44.885 67.738 14.611 17.659 20.335 22.562 25.943 28.347 31.931 0.000 0.000 0.000 + +//2-hydroperoxyl-vinyl radical +CH2COOH -55.793 67.800 16.495 19.865 22.653 24.954 28.451 30.839 33.784 0.000 0.000 0.000 + +//vinyl-hydroperoxide +CH2CHOOH -9.200 73.038 18.382 21.576 24.393 26.691 30.095 32.505 36.237 0.000 0.000 0.000 + +//acetic acid +acetic_acid -103.256 68.232 15.539 19.209 22.499 25.328 29.785 32.989 37.443 0.000 0.000 0.000 + +//methyl-formate +methyl_formate -85.596 69.003 15.451 18.667 21.952 24.911 29.595 32.888 37.375 0.000 0.000 0.000 + +//cis-ethen-1,2-diol +HOCHCHOH -68.797 68.764 17.079 21.406 25.070 27.861 31.436 33.559 36.617 0.000 0.000 0.000 + +//hydroxy-acetaldehyde +HOCH2CHO -76.040 68.745 17.667 21.961 25.631 28.398 31.960 34.133 37.211 0.000 0.000 0.000 + +//ethylperoxy radical +CH3CH2OO -5.033 74.152 17.576 21.349 24.744 27.614 32.088 35.388 40.506 0.000 0.000 0.000 + +//hydroperoxyl-ethyl radical +CH2CH2OOH 12.161 79.034 19.841 23.332 26.389 28.922 32.800 35.647 40.140 0.000 0.000 0.000 + +//1,2-dihydroxyl-ethyl radical +HOCH2CHOH -50.001 75.152 21.752 25.836 29.029 31.399 34.651 36.913 40.601 0.000 0.000 0.000 + +//3-hydroxyl-ethoxy radical +HOCH2CH2O -39.262 71.449 20.941 25.839 29.129 31.403 34.627 37.067 41.184 0.000 0.000 0.000 + +//hydroxyl,methoxyl-methyl radical +CH3OCHOH -43.809 73.603 20.939 24.674 27.531 29.733 33.069 35.628 39.922 0.000 0.000 0.000 + +//hydroxymethoxyl-methyl radical +HOCH2OCH2 -42.696 74.398 22.780 26.011 28.451 30.430 33.556 35.993 40.114 0.000 0.000 0.000 + +//methoxyl-methoxy radical +CH3OCH2O -35.159 74.159 17.428 21.195 24.672 27.637 32.257 35.630 40.750 0.000 0.000 0.000 + +//ethyl-hydroperoxide +CH3CH2OOH -38.534 75.154 20.000 24.099 27.750 30.835 35.650 39.218 44.799 0.000 0.000 0.000 + +//dimethyl-peroxide +CH3OOCH3 -29.144 72.224 19.474 23.302 26.877 30.001 35.042 38.862 44.844 0.000 0.000 0.000 + +//ketenylperoxy radical +ketenylperoxy 19.158 75.792 18.667 20.748 22.358 23.607 25.410 26.646 28.437 0.000 0.000 0.000 + +//acetylperoxy radical +acetylperoxy -37.465 76.208 19.907 23.071 25.848 28.147 31.557 33.900 37.280 0.000 0.000 0.000 + +//formylmethyl-peroxy radical +vinoxyperoxy -18.878 77.552 19.793 23.218 26.099 28.389 31.698 33.966 37.286 0.000 0.000 0.000 + +//hydroperoxyl-acetyl radical +hoo_acetyl -17.755 79.317 22.346 25.828 28.486 30.440 33.070 34.813 37.392 0.000 0.000 0.000 + +//hydroperoxyl-vinoxy radical +hoo_vinoxy -35.219 73.727 21.044 25.439 28.985 31.674 35.203 37.276 39.598 0.000 0.000 0.000 + +//ethyl-hydroperoxide +CH3OOCH2O -29.253 81.274 22.724 26.951 30.525 33.478 38.037 41.374 46.433 0.000 0.000 0.000 + +//2-hydroperoxyl-ethylperoxy radical +HOOCH2CH2OO -21.460 89.696 29.552 33.824 37.039 39.593 43.544 46.512 51.215 0.000 0.000 0.000 + +//propadienylidene singlet +H2CCC(S) 132.136 58.667 12.446 13.958 15.368 16.606 18.613 20.132 22.506 0.000 0.000 0.000 + +//HCCCH singlet +HCCCH(S) 142.727 59.457 14.124 15.722 16.994 18.026 19.636 20.861 22.850 0.000 0.000 0.000 + +//propynylidene triplet +HCCCH(T) 130.529 63.781 16.803 17.706 18.466 19.130 20.259 21.205 22.910 0.000 0.000 0.000 + +//propargyl radical +C3H3 84.199 60.623 14.902 17.212 18.998 20.432 22.682 24.423 27.317 0.000 0.000 0.000 + +//allene +allene 45.072 59.336 13.967 17.020 19.626 21.787 25.176 27.734 31.818 0.000 0.000 0.000 + +//propyne +propyne 44.284 58.986 14.368 17.141 19.547 21.601 24.925 27.494 31.649 0.000 0.000 0.000 + +//cyclopropene +cC3H4 67.589 58.015 12.508 16.018 19.007 21.428 25.074 27.721 31.841 0.000 0.000 0.000 + +//allyl radical +allyl 40.585 61.540 14.885 18.725 21.975 24.634 28.721 31.759 36.602 0.000 0.000 0.000 + +//cyclopropyl +cC3H5 69.882 61.584 13.614 17.846 21.434 24.320 28.647 31.786 36.685 0.000 0.000 0.000 + +//propen-2-yl (1-methyl-vinyl) radical +propen2yl 60.498 65.408 15.139 18.179 21.042 23.559 27.655 30.784 35.731 0.000 0.000 0.000 + +//propen-1-yl (2-methyl-vinyl) radical +propen1yl 64.052 64.876 15.279 18.478 21.363 23.847 27.842 30.889 35.745 0.000 0.000 0.000 + +//cyclopropane +cC3H6 13.022 56.668 13.356 18.125 22.345 25.821 31.105 34.964 40.997 0.000 0.000 0.000 + +//propene +C3H6 4.607 63.630 15.382 19.098 22.571 25.602 30.502 34.236 40.173 0.000 0.000 0.000 + +//propene triplet +C3H6(T) 71.616 70.488 17.326 20.881 24.120 26.919 31.453 34.939 40.466 0.000 0.000 0.000 + +//n-propyl radical +npropyl 24.271 69.303 17.348 21.505 25.276 28.526 33.776 37.810 44.287 0.000 0.000 0.000 + +//isopropyl radical +ipropyl 21.249 68.901 16.369 20.253 24.072 27.481 33.066 37.343 44.108 0.000 0.000 0.000 + +//propane +C3H8 -25.203 66.066 17.757 22.393 26.702 30.469 36.602 41.318 48.850 0.000 0.000 0.000 + +//propynonyl radical +HCCCO 69.086 66.418 15.566 17.096 18.236 19.163 20.623 21.714 23.411 0.000 0.000 0.000 + +//propynal +propynal 31.776 65.537 15.100 17.478 19.409 20.994 23.447 25.241 27.984 0.000 0.000 0.000 + +//propadienal +CH2CCO 31.160 66.052 15.092 17.264 19.130 20.716 23.234 25.101 27.947 0.000 0.000 0.000 + +//vinyl-formyl radical +CH2CHCO 23.236 67.913 15.612 18.585 21.167 23.324 26.646 29.052 32.709 0.000 0.000 0.000 + +//1-formyl-vinyl radical +CH2CCHO 45.164 70.258 16.308 19.124 21.611 23.723 27.020 29.411 32.991 0.000 0.000 0.000 + +//2-formyl-vinyl radical +CHCHCHO 44.384 67.331 16.240 19.738 22.686 25.026 28.292 30.371 33.172 0.000 0.000 0.000 + +//acrolein +acrolein -15.511 65.350 16.875 20.407 23.492 26.098 30.139 33.039 37.305 0.000 0.000 0.000 + +//acrolein triplet +acrolein(T) 45.847 69.681 18.774 22.181 25.079 27.475 31.172 33.882 37.991 0.000 0.000 0.000 + +//methyl-ketene +methylketene -15.137 68.576 16.455 19.542 22.364 24.815 28.752 31.711 36.314 0.000 0.000 0.000 + +//oxetene +oxetene 12.636 62.927 14.061 18.436 22.192 25.213 29.643 32.733 37.351 0.000 0.000 0.000 + +//allyloxy radical +allyloxy 23.695 72.632 18.451 22.366 25.849 28.762 33.265 36.562 41.635 0.000 0.000 0.000 + +//propen-2-oxy radical +propen2oxy -6.892 72.934 17.861 21.848 25.330 28.259 32.823 36.173 41.247 0.000 0.000 0.000 + +//2-formyl-ethyl radical +CH2CH2CHO 6.623 75.408 19.408 22.494 25.450 28.064 32.311 35.534 40.591 0.000 0.000 0.000 + +//oxiranyl-methyl radical +oxiranylmethyl 25.964 69.926 17.893 22.389 26.157 29.167 33.614 36.786 41.683 0.000 0.000 0.000 + +//vinoxyl-methyl radical +CH2OCHCH2 22.086 72.905 19.071 23.063 26.469 29.237 33.387 36.377 41.022 0.000 0.000 0.000 + +//1-formyl-ethyl radical +CH3CHCHO -5.700 71.271 18.055 21.584 24.930 27.854 32.529 36.020 41.385 0.000 0.000 0.000 + +//propionyl radical +CH3CH2CO -6.919 74.679 17.762 20.928 24.041 26.823 31.363 34.804 40.182 0.000 0.000 0.000 + +//2-oxetanyl radical +oxetanyl2 24.420 67.616 15.345 20.118 24.337 27.798 32.981 36.653 42.164 0.000 0.000 0.000 + +//3-oxetanyl radical +oxetanyl3 30.557 66.777 16.188 20.783 24.882 28.263 33.353 36.969 42.379 0.000 0.000 0.000 + +//1-hydroxyl-allyl +hydroxyl1allyl -2.209 70.175 19.347 23.577 27.069 29.849 33.947 36.892 41.563 0.000 0.000 0.000 + +//2-hydroxyl-allyl +hydroxyl2allyl -1.576 69.254 19.737 24.218 27.654 30.297 34.159 36.969 41.531 0.000 0.000 0.000 + +//acetone +acetone -51.977 70.899 17.532 21.653 25.522 28.904 34.336 38.414 44.767 0.000 0.000 0.000 + +//propanal (propaldehyde) +propanal -45.041 73.497 18.919 22.416 25.987 29.231 34.574 38.630 44.939 0.000 0.000 0.000 + +//propen-1-ol +propen1ol -35.849 70.849 20.671 24.561 28.022 30.977 35.680 39.253 45.019 0.000 0.000 0.000 + +//propen-2-ol +propen2ol -40.585 69.602 20.595 25.298 29.058 32.045 36.547 39.890 45.318 0.000 0.000 0.000 + +//propylene-oxide +cC3H6O -22.254 68.534 17.377 22.084 26.330 29.916 35.483 39.565 45.860 0.000 0.000 0.000 + +//oxetane +oxetane -18.984 65.615 15.214 20.428 25.240 29.292 35.485 39.924 46.599 0.000 0.000 0.000 + +//allyl-alcohol +propen3ol -30.080 72.639 21.542 25.014 28.203 31.012 35.600 39.144 44.922 0.000 0.000 0.000 + +//cyclopropanol +cyclopropanol -24.243 68.026 18.046 23.137 27.432 30.893 36.073 39.831 45.769 0.000 0.000 0.000 + +//n-propyloxy radical +npropoxy -8.073 75.655 20.762 25.478 29.707 33.323 39.081 43.409 50.173 0.000 0.000 0.000 + +//isopropyloxy radical +ipropoxy -10.664 72.525 20.827 25.556 29.742 33.303 38.965 43.242 50.000 0.000 0.000 0.000 + +//3-hydroperoxy-propyl radical +CH2CH2CH2OH -11.538 79.475 22.039 26.168 30.066 33.408 38.680 42.656 49.055 0.000 0.000 0.000 + +//1-hydroxy-propyl radical +CH3CH2CHOH -17.590 78.735 21.219 25.668 29.690 33.112 38.509 42.571 49.060 0.000 0.000 0.000 + +//1-methyl-2-hydroxy-ethyl radical +CH3CHCH2OH -13.795 80.420 21.043 25.107 28.976 32.376 37.867 42.053 48.757 0.000 0.000 0.000 + +//2-hydroxyl-propyl radical +CH3CHOHCH2 -14.714 77.935 22.674 26.974 30.742 33.915 38.934 42.771 49.052 0.000 0.000 0.000 + +//1-methyl-1-hydroxyl-ethyl radical +CH3COHCH3 -22.896 74.562 21.775 26.053 29.947 33.298 38.637 42.675 49.128 0.000 0.000 0.000 + +//ethoxyl-methyl radical +CH3CH2OCH2 -7.287 76.058 21.441 25.698 29.733 33.234 38.792 42.947 49.453 0.000 0.000 0.000 + +//2-methoxyl-ethyl radical +CH2CH2OCH3 -1.319 77.592 21.214 25.297 29.205 32.656 38.258 42.512 49.206 0.000 0.000 0.000 + +//1-methoxyl-ethyl radical +CH3CHOCH3 -8.641 75.541 21.477 25.803 29.729 33.086 38.465 42.577 49.155 0.000 0.000 0.000 + +//n-propanol +npropanol -61.284 76.307 20.866 25.943 30.623 34.650 41.045 45.854 53.483 0.000 0.000 0.000 + +//isopropanol +ipropanol -65.424 74.202 21.770 26.888 31.470 35.354 41.489 46.126 53.569 0.000 0.000 0.000 + +//ethyl-methyl-ether +EME -51.942 73.519 22.572 26.948 31.119 34.897 41.198 46.070 53.781 0.000 0.000 0.000 + +//allylperoxy radical +allylperoxy 21.200 80.556 21.146 25.434 29.199 32.340 37.164 40.674 46.074 0.000 0.000 0.000 + +//propen-1-peroxy radical +propen1peroxy 19.177 76.696 22.446 26.758 30.497 33.584 38.244 41.571 46.621 0.000 0.000 0.000 + +//propen-2-peroxy radical +propen2peroxy 15.984 76.198 23.081 27.645 31.326 34.258 38.620 41.761 46.637 0.000 0.000 0.000 + +//2-formyl-ethoxy radical +OCHCH2CH2O -25.676 82.319 20.717 24.950 28.848 32.167 37.303 40.995 46.475 0.000 0.000 0.000 + +//1-formyl-ethoxy radical +CH3CHOCHO -27.168 79.542 22.135 26.412 30.173 33.300 38.066 41.488 46.644 0.000 0.000 0.000 + +//acetyl-methoxy radical +CH3COCH2O -31.345 78.328 21.085 25.767 29.923 33.337 38.348 41.786 46.818 0.000 0.000 0.000 + +//oxiranylmethoxy radical +oxiranylmethoxy -2.738 76.885 19.761 24.690 29.063 32.657 38.018 41.772 47.306 0.000 0.000 0.000 + +//allyl-hydroperoxide +CH2CHCH2OOH -11.901 82.028 25.135 29.031 32.690 35.843 40.796 44.469 50.249 0.000 0.000 0.000 + +//propen-1-hydroperoxide +propen1ooh -15.283 81.557 23.578 28.046 31.992 35.298 40.409 44.170 50.069 0.000 0.000 0.000 + +//propen-2-hydroperoxide +propen2ooh -19.819 78.901 24.922 29.698 33.460 36.482 41.122 44.595 50.198 0.000 0.000 0.000 + +//n-propylperoxy radical +npropylperoxy -9.762 83.486 23.015 28.238 32.940 36.915 43.109 47.671 54.730 0.000 0.000 0.000 + +//isopropylperoxy radical +ipropylperoxy -14.373 80.870 24.247 29.244 33.669 37.422 43.342 47.771 54.724 0.000 0.000 0.000 + +//3-hydroperoxyl-1-propyl radical +QOOH_1 6.809 88.506 25.248 30.372 34.765 38.398 43.989 48.101 54.526 0.000 0.000 0.000 + +//3-hydroperoxyl-2-propyl radical +QOOH_2 4.644 88.239 24.230 29.075 33.496 37.257 43.123 47.442 54.148 0.000 0.000 0.000 + +//2-methyl-2-hydroperoxyl-ethyl radical +QOOH_3 4.077 86.863 26.485 31.256 35.420 38.884 44.223 48.167 54.418 0.000 0.000 0.000 + +//n-propyl-hydroperoxide +npropylooh -43.306 84.192 25.706 31.192 36.068 40.199 46.678 51.491 59.007 0.000 0.000 0.000 + +//isopropyl-hydroperoxide +ipropylooh -47.686 82.430 26.878 32.342 37.095 41.079 47.288 51.904 59.171 0.000 0.000 0.000 + +//1-formyl-ethylperoxy radical +CH3CHOOCHO -28.683 86.840 25.578 30.377 34.459 37.764 42.677 46.156 51.402 0.000 0.000 0.000 + +//2-formyl-ethylperoxy radical +OCHCH2CH2OO -27.501 88.332 27.204 31.130 34.486 37.418 42.170 45.728 51.188 0.000 0.000 0.000 + +//acetyl-methylperoxy radical +CH3COCH2OO -31.999 86.932 25.238 29.958 33.996 37.299 42.286 45.858 51.258 0.000 0.000 0.000 + +//oxiranyl-methylperoxy +oxiranylmoo -3.756 85.336 23.625 28.595 33.065 36.764 42.289 46.160 51.895 0.000 0.000 0.000 + +//1-formyl-ethyl-hydroperoxide +CH3CHOOHCHO -64.046 86.869 28.656 33.764 38.091 41.614 46.838 50.504 56.009 0.000 0.000 0.000 + +//2-formyl-ethyl-hydroperoxide +OCHCH2CH2OOH -61.721 89.678 29.398 33.269 36.951 40.230 45.513 49.441 55.469 0.000 0.000 0.000 + +//acetyl-methyl-hydroperoxide +CH3COCH2OOH -68.961 85.834 28.339 33.752 38.208 41.764 46.966 50.605 56.094 0.000 0.000 0.000 + +//oxiranyl-methyl-hydroperoxide +cC2H3OCH2OOH -40.231 82.285 28.904 34.868 39.572 43.175 48.190 51.591 56.799 0.000 0.000 0.000 + +//3-hydroperoxy-propylperoxy radical +HOOCH2CH2CH2OO -28.140 97.982 34.868 40.135 44.707 48.533 54.436 58.745 65.380 0.000 0.000 0.000 + +//1-methyl-2-hydroperoxy-ethylperoxy radical +CH3CHOOCH2OOH -31.242 97.229 36.165 41.945 46.337 49.781 55.071 59.075 65.505 0.000 0.000 0.000 + +//2-hydroperoxy-propylperoxy radical +CH3CHOOHCH2OO -31.149 96.950 36.515 42.429 47.245 51.041 56.519 60.371 66.327 0.000 0.000 0.000 + +//1,3-dihydroperoxy-prop-2-yl radical +HOOCH2CHCH2OOH -15.611 95.309 38.231 48.369 54.363 57.483 60.489 62.478 66.333 0.000 0.000 0.000 + +//2,3-dihydroperoxy-prop-1-yl radical +CH2CHOOHCH2OOH -15.837 103.475 35.627 41.461 46.230 49.999 55.508 59.397 65.337 0.000 0.000 0.000 + +//1,3-butadiyne +HCCCCH 109.864 58.912 17.017 19.654 21.440 22.778 24.797 26.331 28.861 0.000 0.000 0.000 + +//but-3-yn-1-en-1-yl radical +HCCCHCH 130.181 67.346 17.244 20.414 22.801 24.664 27.474 29.555 32.868 0.000 0.000 0.000 + +//but-1-yn-3-en-3-yl radical +CH2CCCH 118.749 70.267 18.680 21.245 23.288 24.972 27.641 29.676 32.946 0.000 0.000 0.000 + +//1-buten-3-yne +CH2CHCCH 69.023 66.235 17.179 20.880 23.885 26.319 30.057 32.835 37.245 0.000 0.000 0.000 + +//1,2,3-butatriene +butatriene123 76.698 65.154 17.514 21.007 23.923 26.334 30.104 32.926 37.371 0.000 0.000 0.000 + +//1,2-butadien-1-yl radical +CH3CHCCH 76.796 71.892 18.796 22.592 25.825 28.541 32.837 36.079 41.229 0.000 0.000 0.000 + +//1,3-butadien-2-yl radical +CH2CHCCH2 76.211 69.580 18.791 23.052 26.587 29.469 33.895 37.167 42.307 0.000 0.000 0.000 + +//1,3-butadien-1-yl radical +CH2CHCHCH 86.372 68.326 18.727 23.697 27.655 30.652 34.828 37.701 42.137 0.000 0.000 0.000 + +//1-butyne +butyne1 40.086 69.180 19.467 23.900 27.686 30.861 35.893 39.713 45.811 0.000 0.000 0.000 + +//1,2-butadiene +CH3CHCCH2 38.522 69.709 18.949 23.200 27.031 30.319 35.571 39.537 45.785 0.000 0.000 0.000 + +//1,3-butadiene +butadiene13 26.497 65.819 18.482 23.965 28.661 32.350 37.557 41.123 46.590 0.000 0.000 0.000 + +//1-methyl-allyl +m1_allyl 32.909 71.990 19.860 24.811 29.290 33.101 39.099 43.575 50.602 0.000 0.000 0.000 + +//2-methyl-allyl +m2_allyl 33.333 70.246 19.588 24.938 29.515 33.315 39.222 43.621 50.574 0.000 0.000 0.000 + +//1-buten-1-yl +buten1yl1 59.278 74.497 20.575 25.356 29.574 33.154 38.837 43.129 49.921 0.000 0.000 0.000 + +//3-buten-1-yl +buten3yl1 49.793 75.467 20.739 25.338 29.497 33.052 38.708 42.987 49.792 0.000 0.000 0.000 + +//2-buten-2-yl +buten22yl 53.827 74.383 20.309 24.460 28.515 32.141 38.080 42.605 49.702 0.000 0.000 0.000 + +//1-butene +butene1 -0.014 73.182 20.824 26.078 30.855 34.962 41.526 46.493 54.356 0.000 0.000 0.000 + +//cis-2-butene +butene2c -1.534 73.277 20.325 25.281 30.029 34.222 41.021 46.172 54.247 0.000 0.000 0.000 + +//trans-2-butene +butene2t -2.738 70.677 21.142 25.958 30.537 34.592 41.204 46.250 54.235 0.000 0.000 0.000 + +//isobutene +isobutene -4.119 70.164 21.121 26.147 30.767 34.802 41.347 46.344 54.274 0.000 0.000 0.000 + +//1-butyl radical +butyl_1 19.318 78.540 23.005 28.544 33.594 37.935 44.885 50.167 58.559 0.000 0.000 0.000 + +//2-butyl radical +butyl_2 16.616 79.048 21.878 27.229 32.315 36.787 44.042 49.565 58.276 0.000 0.000 0.000 + +//isobutyl radical +ibutyl 17.766 76.440 23.139 28.925 34.009 38.302 45.116 50.296 58.581 0.000 0.000 0.000 + +//tert-butyl radical +tbutyl 12.980 76.215 21.711 26.638 31.617 36.121 43.546 49.221 58.128 0.000 0.000 0.000 + +//n-butane +nbutane -30.036 73.694 23.971 29.745 35.176 39.946 47.715 53.665 63.113 0.000 0.000 0.000 + +//isobutane +ibutane -32.025 71.156 23.899 30.207 35.819 40.565 48.083 53.802 63.009 0.000 0.000 0.000 + + diff --git a/output/RMG_database/thermo_libraries/GRI-Mech3.0/Dictionary.txt b/output/RMG_database/thermo_libraries/GRI-Mech3.0/Dictionary.txt index 932bcd0c40..d921de8d5d 100644 --- a/output/RMG_database/thermo_libraries/GRI-Mech3.0/Dictionary.txt +++ b/output/RMG_database/thermo_libraries/GRI-Mech3.0/Dictionary.txt @@ -1,135 +1,260 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// GRI-Mech3.0 dictionary -// -//////////////////////////////////////////////////////////////////////////////// - -s00000208 -1 C 4 - -s00002295 -1 C 0 {2,T} -2 C 1 {1,T} - -s00002305 -1 C 0 {2,T} -2 C 0 {1,T} - -s00002431 -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} - -s00002432 -1 C 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 0 {2,S} - -s00002447 -1 C 1 {2,D} -2 C 0 {1,D} - -s00002559 -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 O 1 {2,S} - -s00002577 -1 C 0 {2,D} -2 C 0 {1,D} - -s00002656 -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} - -s00002703 -1 C 1 {2,S} -2 C 0 {1,S} - -s00002784 -1 C 0 {2,S} -2 C 0 {1,S} - -s00003017 -1 C 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 1 {2,S} - -s00003749 -1 C 0 {3,S} -2 C 0 {3,S} -3 C 0 {1,S} {2,S} - -s00009010 -1 C 3 - -s00009012 -1 C 2S - -s00009015 -1 C 2T - -s00009076 -1 C 0 {2,D} -2 O 0 {1,D} - -s00009089 -1 C 1 - -s00009173 -1 C 0 {2,S} -2 O 1 {1,S} - -s00009174 -1 C 1 {2,S} -2 O 0 {1,S} - -s00009193 -1 C 0 - -s00009219 -1 C 0 {2,S} -2 O 0 {1,S} - -s00009325 -1 C 1 {2,D} -2 O 0 {1,D} - -s00009358 -1 C 2T {2,D} -2 O 0 {1,D} - -s00009360 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} - -s00009800 -1 H 1 - -s00009809 -1 H 0 {2,S} -2 H 0 {1,S} - -s00009881 -1 O 0 - -s00009882 -1 O 0 {2,S} -2 O 0 {1,S} - -s00010102 -1 O 1 - -s00010103 -1 O 0 {2,S} -2 O 1 {1,S} - -s00010285 -1 O 2T - -s00010295 -1 O 1 {2,S} -2 O 1 {1,S} - +//s00000049 +//1 Ar 0 +// RMG does not recognize Ar + +s00000208 +//1 C 0 +// InChI cannot represent a carbon atom +1 C 4 + +s00002295 +1 C 0 {2,T} +2 C 1 {1,T} + +s00002305 +1 C 0 {2,T} +2 C 0 {1,T} + +s00002431 +1 C 0 {2,D} +2 C 0 {1,D} {3,D} +3 O 0 {2,D} + +s00002432 +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 O 0 {2,S} + +s00002447 +1 C 1 {2,D} +2 C 0 {1,D} + +s00002559 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 O 1 {2,S} + +s00002577 +1 C 0 {2,D} +2 C 0 {1,D} + +s00002656 +1 C 0 {2,S} +2 C 0 {1,S} {3,D} +3 O 0 {2,D} + +s00002703 +1 C 1 {2,S} +2 C 0 {1,S} + +s00002784 +1 C 0 {2,S} +2 C 0 {1,S} + +s00003017 +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 O 1 {2,S} + +//s00003657 +//1 C 0 {3,T} +//2 C 0 {3,S} +//3 C 0 {1,T} {2,S} +// The GRI-Mech C3H7 species is a lumped species (1-C3H7 & 2-C3H7) + +s00003749 +1 C 0 {3,S} +2 C 0 {3,S} +3 C 0 {1,S} {2,S} + +s00009010 +//1 C 0 +// InChI cannot represent a carbon atom w/one hydrogen +1 C 3 + +s00009012 +//1 C 0 +// Not sure why InChI couldn't convert this to 1 C 2 +1 C 2S + +s00009015 +//1 C 0 +// Not sure why InChI couldn't convert this to 1 C 2 +1 C 2T + +//s00009065 +//1 C 0 {2,D} +//2 N 1 {1,D} +// No N in RMG yet + +s00009076 +1 C 0 {2,D} +2 O 0 {1,D} + +s00009089 +//1 C 0 +// Not sure why InChI couldn't convert this to 1 C 1 +1 C 1 + +s00009173 +1 C 0 {2,S} +2 O 1 {1,S} + +s00009174 +1 C 1 {2,S} +2 O 0 {1,S} + +s00009193 +1 C 0 + +s00009219 +1 C 0 {2,S} +2 O 0 {1,S} + +//s00009312 +//1 C 0 {2,T} +//2 N 0 {1,T} +// No N in RMG yet + +//s00009315 +//1 C 0 {3,T} +//2 N 0 {3,S} +//3 N 0 {1,T} {2,S} +// No N in RMG yet + +//s00009317 +//1 C 0 {2,D} {3,D} +//2 N 0 {1,D} +//3 O 0 {1,D} +// No N in RMG yet + +//s00009318 +//1 C 0 {2,T} {3,S} +//2 N 0 {1,T} +//3 O 0 {1,S} + +//s00009319 +//1 C 0 {2,T} +//2 N 0 {1,T} {3,S} +//3 O 0 {2,S} +// No N in RMG yet + +s00009325 +1 C 1 {2,D} +2 O 0 {1,D} + +//s00009352 +//1 C 0 {2,T} {3,S} +//2 N 0 {1,T} +//3 O 1 {1,S} +// No N in RMG yet + +s00009358 +//1 C 0 {2,T} +//2 O 0 {1,T} +// RMG cannot handle oxygen w/a triple bond +1 C 2T {2,D} +2 O 0 {1,D} + +s00009360 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} + +s00009800 +//1 H 0 +// Not sure why InChI couldn't convert this to 1 H 1 +1 H 1 + +s00009809 +1 H 0 + +//s00009856 +//1 N 0 +// Not sure why InChI couldn't convert this to 1 N 1 +//1 N 1 +// No N in RMG yet + +s00009881 +1 O 0 + +s00009882 +1 O 0 {2,S} +2 O 0 {1,S} + +//s00009927 +//1 N 0 +// No N in RMG yet + +//s00010069 +//1 N 0 +// Not sure why InChI couldn't convert this to 1 N 2 +//1 N 2 +// No N in RMG yet + +//s00010071 +//1 N 0 {2,D} +//2 N 1 {1,D} +// No N in RMG yet + +//s00010076 +//1 N 0 {2,D} +//2 O 0 {1,D} +// No N in RMG yet + +s00010102 +//1 O 0 +// Not sure why InChI couldn't convert this to 1 O 1 +1 O 1 + +s00010103 +1 O 0 {2,S} +2 O 1 {1,S} + +//s00010227 +//1 N 0 +// InChI cannot handle nitrogen atom +//1 N 3 +// No N in RMG yet + +//s00010231 +//1 N 0 {2,T} +//2 N 0 {1,T} +// No N in RMG yet + +//s00010234 +//1 N 0 {2,D} +//2 N 0 {1,D} {3,D} +//3 O 0 {2,D} +// No N in RMG yet + +//s00010245 +//1 N 1 {2,D} +//2 O 0 {1,D} +// No N in RMG yet + +//s00010246 +//1 N 0 {2,D} {3,S} +//2 O 0 {1,D} +//3 O 1 {1,S} +// No N in RMG yet + +s00010285 +//1 O 0 +// Not sure why InChI couldn't convert this to 1 O 2 +1 O 2T + +s00010295 +1 O 1 {2,S} +2 O 1 {1,S} + +//s00010451 +//1 C 1 {2,T} +//2 N 0 {1,T} +// No N in RMG yet + +//s00010469 +//1 C 0 +// InChI cannot handle carbon atom +//1 C 4 +// This is a standard state for carbon (GR) \ No newline at end of file diff --git a/output/RMG_database/thermo_libraries/GRI-Mech3.0/Library.txt b/output/RMG_database/thermo_libraries/GRI-Mech3.0/Library.txt index 13ff1f075c..aa903c9885 100644 --- a/output/RMG_database/thermo_libraries/GRI-Mech3.0/Library.txt +++ b/output/RMG_database/thermo_libraries/GRI-Mech3.0/Library.txt @@ -1,39 +1,67 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// GRI-Mech3.0 library -// -//////////////////////////////////////////////////////////////////////////////// +//Library.txt +// version 1.0 -1 s00000208 171.271 37.7801 4.9798 4.9734 4.9715 4.9711 4.9692 4.9691 4.9742 0 0 0 -2 s00002295 135.31 50.9787 10.0485 10.5393 10.8828 11.1958 11.9369 12.6543 14.1032 0 0 0 -3 s00002305 54.5337 48.01 10.5476 12.0136 13.0765 13.8878 15.1592 16.2292 18.1726 0 0 0 -4 s00002431 -11.4012 57.7998 12.4027 14.2004 15.6747 16.8939 18.7914 20.2463 22.5514 0 0 0 -5 s00002432 18.7002 56.2443 13.9828 15.7658 17.0442 18.0315 19.6529 21.0031 23.2596 0 0 0 Neither TRange included 298K! -6 s00002447 71.6303 55.8909 10.2397 12.0282 13.7085 15.1698 17.3442 19.0697 21.8125 0 0 0 -7 s00002559 5.997 63.9953 13.1758 15.1461 16.9608 18.5959 21.3009 23.3432 26.3517 0 0 0 Neither TRange included 298K! -8 s00002577 12.5449 52.4085 10.2892 12.5808 14.8838 16.9528 20.0509 22.4865 26.3011 0 0 0 -9 s00002656 -39.718 63.073 13.265 15.7804 18.2902 20.5798 24.1643 26.911 30.9565 0 0 0 -10 s00002703 28.3551 59.0506 12.1085 14.5881 17.0748 19.349 22.9308 25.7757 30.295 0 0 0 -11 s00002784 -20.0407 54.7727 12.5989 15.5691 18.5786 21.3595 25.8037 29.3182 34.8751 0 0 0 -12 s00003017 42.3961 58.9514 11.6001 12.9016 13.8887 14.6586 15.815 16.6647 17.9598 0 0 0 Neither TRange included 298K! -13 s00003749 -24.8216 64.5594 17.6729 22.488 26.8645 30.7445 37.0108 41.7294 48.8319 0 0 0 Neither TRange included 298K! -14 s00009010 142.751 43.7385 6.9722 6.9853 7.0277 7.1072 7.3738 7.7111 8.5599 0 0 0 -15 s00009012 102.734 45.2159 8.0767 8.3274 8.6613 9.0402 9.8277 10.5707 11.8972 0 0 0 -16 s00009015 93.759 46.4583 8.3744 8.7312 9.0805 9.4126 10.0265 10.6563 11.8659 0 0 0 -17 s00009076 -25.9497 52.2757 8.4703 9.3623 10.4367 11.524 13.3741 14.8153 17.0067 0 0 0 -18 s00009089 35.1048 46.3598 9.1952 9.9751 10.7531 11.5019 12.8632 14.0828 16.2904 0 0 0 -19 s00009173 3.8949 54.5988 9.0791 10.7854 12.432 13.9755 16.6291 18.5968 21.5101 0 0 0 Neither TRange included 298K! -20 s00009174 -3.4975 58.286 11.5842 12.9049 14.1314 15.2327 17.0407 18.4987 20.9633 0 0 0 -21 s00009193 -17.8292 44.5349 8.5461 9.686 11.1112 12.6016 15.2944 17.593 21.6069 0 0 0 -22 s00009219 -48.0222 57.3045 10.5521 12.2835 14.2254 16.0912 19.0716 21.4265 25.1953 0 0 0 -23 s00009325 10.0359 53.6078 8.2736 8.7177 9.2417 9.78 10.7402 11.4859 12.5894 0 0 0 -24 s00009358 -26.4155 47.2322 6.9646 7.02 7.1241 7.2685 7.622 7.9253 8.4148 0 0 0 -25 s00009360 -94.0423 51.0868 8.8944 9.8646 10.6635 11.3172 12.2908 12.9818 13.9559 0 0 0 -26 s00009800 52.0965 27.4128 4.9675 4.9675 4.9675 4.9675 4.9675 4.9675 4.9675 0 0 0 -27 s00009809 -0.0010521 31.2263 6.8947 6.9967 7.0015 6.9912 7.0775 7.2085 7.7142 0 0 0 -28 s00009881 -57.7928 45.1219 8.0289 8.1893 8.4154 8.6799 9.2564 9.8687 11.3017 0 0 0 -29 s00009882 -32.4741 56.0421 10.1468 11.0801 11.9818 12.7799 13.9821 14.9309 16.604 0 0 0 -30 s00010102 9.4021 43.9063 7.1402 7.0675 7.0458 7.0581 7.1493 7.3353 7.8741 0 0 0 -31 s00010103 2.9984 54.7475 8.3476 8.8852 9.4641 9.9944 10.7704 11.3791 12.4826 0 0 0 -32 s00010285 59.547 38.4879 5.2338 5.1292 5.0777 5.0517 5.0156 5.0005 4.9819 0 0 0 -33 s00010295 -0.0010244 49.0236 7.0233 7.1986 7.4285 7.6673 8.0656 8.3363 8.7407 0 0 0 +//This file contains PrIMe-recommended thermochemistry data as of 01-Jul-2009 16:47:18 +//All data was converted from NASA-7 polynomial format (unless otherwise noted) +//All uncertainty values were assigned values of 0.0 + +//Name Hf298 S298 Cp300 Cp400 Cp500 Cp600 Cp800 Cp1000 Cp1500 dH dS dCp Notes + +//Units +//H: kcal/mol +//S and Cp: cal/mol/K + +//s00000049 -0.00074513 36.9756 4.9675 4.9675 4.9675 4.9675 4.9675 4.9675 4.9675 0.0 0.0 0.0 Neither TRange included 298K! +s00000208 171.2713 37.7801 4.9798 4.9734 4.9715 4.9711 4.9692 4.9691 4.9742 0.0 0.0 0.0 +s00002295 135.3102 50.9787 10.0485 10.5393 10.8828 11.1958 11.9369 12.6543 14.1032 0.0 0.0 0.0 +s00002305 54.5337 48.01 10.5476 12.0136 13.0765 13.8878 15.1592 16.2292 18.1726 0.0 0.0 0.0 +s00002431 -11.4012 57.7998 12.4027 14.2004 15.6747 16.8939 18.7914 20.2463 22.5514 0.0 0.0 0.0 +s00002432 18.7002 56.2443 13.9828 15.7658 17.0442 18.0315 19.6529 21.0031 23.2596 0.0 0.0 0.0 Neither TRange included 298K! +s00002447 71.6303 55.8909 10.2397 12.0282 13.7085 15.1698 17.3442 19.0697 21.8125 0.0 0.0 0.0 +s00002559 5.997 63.9953 13.1758 15.1461 16.9608 18.5959 21.3009 23.3432 26.3517 0.0 0.0 0.0 Neither TRange included 298K! +s00002577 12.5449 52.4085 10.2892 12.5808 14.8838 16.9528 20.0509 22.4865 26.3011 0.0 0.0 0.0 +s00002656 -39.718 63.073 13.265 15.7804 18.2902 20.5798 24.1643 26.911 30.9565 0.0 0.0 0.0 +s00002703 28.3551 59.0506 12.1085 14.5881 17.0748 19.349 22.9308 25.7757 30.295 0.0 0.0 0.0 +s00002784 -20.0407 54.7727 12.5989 15.5691 18.5786 21.3595 25.8037 29.3182 34.8751 0.0 0.0 0.0 +s00003017 42.3961 58.9514 11.6001 12.9016 13.8887 14.6586 15.815 16.6647 17.9598 0.0 0.0 0.0 Neither TRange included 298K! +//s00003657 24.015 69.1684 17.1078 21.4877 25.3883 28.777 34.1116 38.1246 44.2245 0.0 0.0 0.0 Neither TRange included 298K! +s00003749 -24.8216 64.5594 17.6729 22.488 26.8645 30.7445 37.0108 41.7294 48.8319 0.0 0.0 0.0 Neither TRange included 298K! +s00009010 142.7507 43.7385 6.9722 6.9853 7.0277 7.1072 7.3738 7.7111 8.5599 0.0 0.0 0.0 +s00009012 102.7344 45.2159 8.0767 8.3274 8.6613 9.0402 9.8277 10.5707 11.8972 0.0 0.0 0.0 +s00009015 93.759 46.4583 8.3744 8.7312 9.0805 9.4126 10.0265 10.6563 11.8659 0.0 0.0 0.0 +//s00009065 59.1066 53.5877 9.1619 10.3151 11.4244 12.4654 14.2394 15.4197 17.1343 0.0 0.0 0.0 Neither TRange included 298K! +s00009076 -25.9497 52.2757 8.4703 9.3623 10.4367 11.524 13.3741 14.8153 17.0067 0.0 0.0 0.0 +s00009089 35.1048 46.3598 9.1952 9.9751 10.7531 11.5019 12.8632 14.0828 16.2904 0.0 0.0 0.0 +s00009173 3.8949 54.5988 9.0791 10.7854 12.432 13.9755 16.6291 18.5968 21.5101 0.0 0.0 0.0 Neither TRange included 298K! +s00009174 -3.4975 58.286 11.5842 12.9049 14.1314 15.2327 17.0407 18.4987 20.9633 0.0 0.0 0.0 +s00009193 -17.8292 44.5349 8.5461 9.686 11.1112 12.6016 15.2944 17.593 21.6069 0.0 0.0 0.0 +s00009219 -48.0222 57.3045 10.5521 12.2835 14.2254 16.0912 19.0716 21.4265 25.1953 0.0 0.0 0.0 +//s00009312 31.2611 48.2276 8.5853 9.3626 9.9746 10.4771 11.3044 12.0051 13.1955 0.0 0.0 0.0 +//s00009315 110.4361 59.7661 11.7637 13.0971 14.1362 14.9562 16.1623 17.0055 18.2178 0.0 0.0 0.0 Neither TRange included 298K! +//s00009317 -28.22 57.5248 11.1305 12.2284 13.218 14.0994 15.5453 16.8291 17.9957 0.0 0.0 0.0 Neither TRange included 298K! +//s00009318 -2.8221 57.8538 11.081 12.0406 12.8977 13.6585 14.9174 16.1235 17.2462 0.0 0.0 0.0 Neither TRange included 298K! +//s00009319 40.8726 57.9949 11.2117 12.586 13.7252 14.6656 16.0776 17.3086 18.37 0.0 0.0 0.0 Neither TRange included 298K! +s00009325 10.0359 53.6078 8.2736 8.7177 9.2417 9.78 10.7402 11.4859 12.5894 0.0 0.0 0.0 +//s00009352 31.4954 55.5305 9.6022 10.4921 11.2263 11.8335 12.7501 13.3444 14.0726 0.0 0.0 0.0 +s00009358 -26.4155 47.2322 6.9646 7.02 7.1241 7.2685 7.622 7.9253 8.4148 0.0 0.0 0.0 +s00009360 -94.0423 51.0868 8.8944 9.8646 10.6635 11.3172 12.2908 12.9818 13.9559 0.0 0.0 0.0 +s00009800 52.0965 27.4128 4.9675 4.9675 4.9675 4.9675 4.9675 4.9675 4.9675 0.0 0.0 0.0 +s00009809 -0.0010521 31.2263 6.8947 6.9967 7.0015 6.9912 7.0775 7.2085 7.7142 0.0 0.0 0.0 +//s00009856 45.8949 46.596 8.0942 8.3088 8.6017 8.9411 9.6723 10.4063 11.8559 0.0 0.0 0.0 +s00009881 -57.7928 45.1219 8.0289 8.1893 8.4154 8.6799 9.2564 9.8687 11.3017 0.0 0.0 0.0 +s00009882 -32.4741 56.0421 10.1468 11.0801 11.9818 12.7799 13.9821 14.9309 16.604 0.0 0.0 0.0 +//s00009927 -10.9701 46.0646 8.5315 9.2368 10.0361 10.8347 12.2487 13.5096 15.8722 0.0 0.0 0.0 +//s00010069 85.2952 43.3053 6.9764 6.9777 6.9982 7.0454 7.2242 7.4742 8.0656 0.0 0.0 0.0 +//s00010071 59.6283 53.6481 8.2915 8.7969 9.3698 9.9216 10.7975 11.4748 12.4736 0.0 0.0 0.0 +//s00010076 25.3925 52.7907 8.1018 8.4776 8.9841 9.5359 10.5665 11.4163 13.2067 0.0 0.0 0.0 +s00010102 9.4021 43.9063 7.1402 7.0675 7.0458 7.0581 7.1493 7.3353 7.8741 0.0 0.0 0.0 +s00010103 2.9984 54.7475 8.3476 8.8852 9.4641 9.9944 10.7704 11.3791 12.4826 0.0 0.0 0.0 +//s00010227 112.9602 36.6336 4.9675 4.9675 4.9675 4.9675 4.9675 4.9674 4.9718 0.0 0.0 0.0 +//s00010231 -0.00069005 45.7646 6.9485 7.0068 7.0824 7.1901 7.5026 7.8294 8.3178 0.0 0.0 0.0 Neither TRange included 298K! +//s00010234 19.4994 52.574 9.2514 10.2062 10.9663 11.5845 12.535 13.1973 14.1027 0.0 0.0 0.0 +//s00010245 21.8094 50.3605 7.1356 7.1606 7.2872 7.4644 7.8324 8.1228 8.5354 0.0 0.0 0.0 +//s00010246 8.1701 57.3913 8.8983 9.6673 10.424 11.0924 12.0469 12.6693 13.4292 0.0 0.0 0.0 +s00010285 59.547 38.4879 5.2338 5.1292 5.0777 5.0517 5.0156 5.0005 4.9819 0.0 0.0 0.0 +s00010295 -0.0010244 49.0236 7.0233 7.1986 7.4285 7.6673 8.0656 8.3363 8.7407 0.0 0.0 0.0 +//s00010451 104.8354 48.4238 6.9683 7.0374 7.1588 7.3187 7.6883 7.9923 8.4849 0.0 0.0 0.0 +//s00010469 -0.00030853 1.3692 2.0532 2.8275 3.4882 4.0233 4.7402 5.1678 5.7015 0.0 0.0 0.0 \ No newline at end of file diff --git a/output/RMG_database/thermo_libraries/KlippensteinH2O2/Dictionary.txt b/output/RMG_database/thermo_libraries/KlippensteinH2O2/Dictionary.txt new file mode 100644 index 0000000000..86d7768751 --- /dev/null +++ b/output/RMG_database/thermo_libraries/KlippensteinH2O2/Dictionary.txt @@ -0,0 +1,49 @@ +H +1 H 1 + +H2 +1 H 0 {2,S} +2 H 0 {1,S} + +O +1 O 2T + +OH +1 O 1 + +H2O +1 O 0 + +O2 +1 O 1 {2,S} +2 O 1 {1,S} + +HO2 +1 O 0 {2,S} +2 O 1 {1,S} + +H2O2 +1 O 0 {2,S} +2 O 0 {1,S} + +//N2 +//1 N 0 {2,T} +//2 N 0 {1,T} +// No N in RMG yet + +//Ar +//1 Ar 0 +// RMG does not recognize Ar + +//He +//1 He 0 +// RMG does not recognize He + +CO +1 C 2T {2,D} +2 O 0 {1,D} + +CO2 +1 C 0 {2,D} {3,D} +2 O 0 {1,D} +3 O 0 {1,D} \ No newline at end of file diff --git a/output/RMG_database/thermo_libraries/KlippensteinH2O2/Library.txt b/output/RMG_database/thermo_libraries/KlippensteinH2O2/Library.txt new file mode 100644 index 0000000000..3f2e829a58 --- /dev/null +++ b/output/RMG_database/thermo_libraries/KlippensteinH2O2/Library.txt @@ -0,0 +1,82 @@ +// Library.txt file for $RMG/databases/RMG_database/thermo_libraries directory +// for Klippenstein H2/O2 mechanism +//! M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein +//! "Comprehensive H2/O2 Kinetic Model for High-Pressure Combustion," +//! Int. J. Chem. Kinet. (2011). + +//Name Hf298 S298 Cp300 Cp400 Cp500 Cp600 Cp800 Cp1000 Cp1500 dH dS dCp Notes + +//Units +//H: kcal/mol +//S and Cp: cal/mol/K + +H 5.21E+01 2.74E+01 4.97E+00 4.97E+00 4.97E+00 4.97E+00 4.97E+00 4.97E+00 4.97E+00 0.0 0.0 0.0 Neither TRange included 298K! +H2 -4.50E-04 3.12E+01 6.90E+00 6.96E+00 7.00E+00 7.02E+00 7.07E+00 7.21E+00 7.73E+00 0.0 0.0 0.0 Neither TRange included 298K! +O 5.96E+01 3.85E+01 5.23E+00 5.14E+00 5.08E+00 5.05E+00 5.02E+00 5.00E+00 4.98E+00 0.0 0.0 0.0 Neither TRange included 298K! +OH 8.90E+00 4.39E+01 7.16E+00 7.08E+00 7.05E+00 7.06E+00 7.15E+00 7.33E+00 7.87E+00 0.0 0.0 0.0 +H2O -5.78E+01 4.51E+01 8.00E+00 8.23E+00 8.44E+00 8.67E+00 9.22E+00 9.87E+00 1.13E+01 0.0 0.0 0.0 Neither TRange included 298K! +O2 -1.25E-03 4.90E+01 7.01E+00 7.22E+00 7.44E+00 7.65E+00 8.07E+00 8.35E+00 8.72E+00 0.0 0.0 0.0 Neither TRange included 298K! +HO2 3.00E+00 5.47E+01 8.35E+00 8.89E+00 9.46E+00 9.99E+00 1.08E+01 1.14E+01 1.25E+01 0.0 0.0 0.0 +H2O2 -3.25E+01 5.56E+01 1.04E+01 1.14E+01 1.23E+01 1.31E+01 1.43E+01 1.52E+01 1.68E+01 0.0 0.0 0.0 Neither TRange included 298K! +CO -2.64E+01 4.72E+01 6.95E+00 7.03E+00 7.14E+00 7.27E+00 7.61E+00 7.95E+00 8.41E+00 0.0 0.0 0.0 Neither TRange included 298K! +CO2 -9.41E+01 5.11E+01 8.91E+00 9.86E+00 1.07E+01 1.13E+01 1.23E+01 1.30E+01 1.39E+01 0.0 0.0 0.0 Neither TRange included 298K! + +//!********************************************************************************* +// +//THERMO ALL +//0300.00 1000.00 5000.00 +//H 120186H 1 G 0300.00 5000.00 1000.00 1 +// 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +// 0.02547163E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 +// 0.00000000E+00 0.00000000E+00 0.02547163E+06-0.04601176E+01 4 +//H2 121286H 2 G 0300.00 5000.00 1000.00 1 +// 0.02991423E+02 0.07000644E-02-0.05633829E-06-0.09231578E-10 0.01582752E-13 2 +//-0.08350340E+04-0.01355110E+02 0.03298124E+02 0.08249442E-02-0.08143015E-05 3 +//-0.09475434E-09 0.04134872E-11-0.01012521E+05-0.03294094E+02 4 +//O 120186O 1 G 0300.00 5000.00 1000.00 1 +// 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 +// 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 +//-0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 +//OH S 9/01O 1H 1 0 0G 200.000 6000.000 1000. 1 +// 2.86472886E+00 1.05650448E-03-2.59082758E-07 3.05218674E-11-1.33195876E-15 2 +// 3.68362875E+03 5.70164073E+00 4.12530561E+00-3.22544939E-03 6.52764691E-06 3 +//-5.79853643E-09 2.06237379E-12 3.34630913E+03-6.90432960E-01 4.51532273E+03 4 +//H2O 20387H 2O 1 G 0300.00 5000.00 1000.00 1 +// 0.02672146E+02 0.03056293E-01-0.08730260E-05 0.01200996E-08-0.06391618E-13 2 +//-0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3 +// 0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590233E+02 4 +//O2 121386O 2 G 0300.00 5000.00 1000.00 1 +// 0.03697578E+02 0.06135197E-02-0.01258842E-05 0.01775281E-09-0.01136435E-13 2 +//-0.01233930E+05 0.03189166E+02 0.03212936E+02 0.01127486E-01-0.05756150E-05 3 +// 0.01313877E-07-0.08768554E-11-0.01005249E+05 0.06034738E+02 4 +//HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1 +// 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 +// 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 +//-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 1.00021620E+04 4 +//H2O2 120186H 2O 2 G 0300.00 5000.00 1000.00 1 +// 0.04573167E+02 0.04336136E-01-0.01474689E-04 0.02348904E-08-0.01431654E-12 2 +//-0.01800696E+06 0.05011370E+01 0.03388754E+02 0.06569226E-01-0.01485013E-05 3 +//-0.04625806E-07 0.02471515E-10-0.01766315E+06 0.06785363E+02 4 +//N2 121286N 2 G 0300.00 5000.00 1000.00 1 +// 0.02926640E+02 0.01487977E-01-0.05684761E-05 0.01009704E-08-0.06753351E-13 2 +//-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.01408240E-01-0.03963222E-04 3 +// 0.05641515E-07-0.02444855E-10-0.01020900E+05 0.03950372E+02 4 +//AR 120186AR 1 G 0300.00 5000.00 1000.00 1 +// 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +//-0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 +// 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 +//HE 120186HE 1 G 0300.00 5000.00 1000.00 1 +// 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +//-0.07453750E+04 0.09153489E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 +// 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.09153488E+01 4 +//CO 121286C 1O 1 G 0300.00 5000.00 1000.00 1 +// 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 +//-0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 +// 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 +//CO2 121286C 1O 2 G 0300.00 5000.00 1000.00 1 +// 0.04453623E+02 0.03140169E-01-0.01278411E-04 0.02393997E-08-0.01669033E-12 2 +//-0.04896696E+06-0.09553959E+01 0.02275725E+02 0.09922072E-01-0.01040911E-03 3 +// 0.06866687E-07-0.02117280E-10-0.04837314E+06 0.01018849E+03 4 +//END +// +//!********************************************************************************* diff --git a/output/RMG_database/thermo_libraries/SulfurLibrary/Dictionary.txt b/output/RMG_database/thermo_libraries/SulfurLibrary/Dictionary.txt new file mode 100644 index 0000000000..4e855613cd --- /dev/null +++ b/output/RMG_database/thermo_libraries/SulfurLibrary/Dictionary.txt @@ -0,0 +1,980 @@ +CS2 +1 C 0 {2,D} {3,D} +2 S 0 {1,D} +3 S 0 {1,D} + +CH2CS +1 C 0 {2,D} {3,D} +2 C 0 {1,D} +3 S 0 {1,D} + +H2S +1 S 0 + +H2S2 +1 S 0 {2,S} +2 S 0 {1,S} + +H2S3 +1 S 0 {2,S} {3,S} +2 S 0 {1,S} +3 S 0 {1,S} + +CH3SH +1 C 0 {2,S} +2 S 0 {1,S} + +CH3SCH3 +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} + +C2H3SC2H3 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} + +C2H3SC2H +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,T} +5 C 0 {4,T} + +C2H3SH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 S 0 {2,S} + +CH3SC2H3 +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + +CH3SC2H +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} + +HCSSH +1 C 0 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} + +HCSSCH3 +1 C 0 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} {4,S} +4 C 0 {3,S} + +HCSSC2H3 +1 C 0 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} + +HCSSC2H +1 C 0 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} {4,S} +4 C 0 {3,S} {5,T} +5 C 0 {4,T} + +HCSSCSH +1 C 0 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} {4,S} +4 C 0 {3,S} {5,D} +5 S 0 {4,D} + +HCSSSH +1 C 0 {2,D} {3,S} +2 S 0 {1,D} +3 S 0 {1,S} {4,S} +4 S 0 {3,S} + +C2H5SH +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 S 0 {2,S} + +allylthiol +1 S 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + +prop2yne1thiol +1 S 0 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} + +SHCH2SH +1 C 0 {2,S} {3,S} +2 S 0 {1,S} +3 S 0 {1,S} + +HCSCH2SH +1 C 0 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,S} +4 S 0 {3,S} + +propane2thiol +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 S 0 {1,S} + +but1ene3thiol +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 S 0 {3,S} + +but1yne3thiol +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 S 0 {3,S} + +ethane11dithiol +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} + +HCSCHCH3SH +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 S 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} + +t_butanethiol +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 S 0 {1,S} + +CH3CHS +1 C 0 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} + +HCSC2H5 +1 C 0 {2,D} {3,S} +2 S 0 {1,D} +3 C 0 {1,S} {4,S} +4 C 0 {3,S} + +propanethial2methyl +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} + +propanethial22dimethyl +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 C 0 {1,S} {6,D} +6 S 0 {5,D} + +propene2thiol +1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 C 0 {1,S} +4 S 0 {1,S} + +propenethial +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 S 0 {3,D} + +propynethial +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,D} +4 S 0 {3,D} + +ethanedithial +1 S 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 S 0 {3,D} + +propane2thione +1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 C 0 {1,S} +4 C 0 {1,S} + +but3ene2thione +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 S 0 {2,D} +4 C 0 {2,S} {5,D} +5 C 0 {4,D} + +but3yne2thione +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 S 0 {2,D} +4 C 0 {2,S} {5,T} +5 C 0 {4,T} + +HCSCSCH3 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} {4,D} +3 C 0 {2,S} {5,D} +4 S 0 {2,D} +5 S 0 {3,D} + +C2HSC2H +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,T} +5 C 0 {4,T} + +C2HSH +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 S 0 {2,S} + +C2H3SSH +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 S 0 {2,S} {4,S} +4 S 0 {3,S} + +CH3SSH +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} + +C2HSSH +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 S 0 {2,S} {4,S} +4 S 0 {3,S} + +CH3SC2H5 +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + +isopropyl_methyl_sulfide +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 C 0 {3,S} + +tertbutyl_methyl_sulfide +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {5,S} {6,S} +4 C 0 {3,S} +5 C 0 {3,S} +6 C 0 {3,S} + +allyl_methyl_sulfide +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} + +but1ene3thiomethyl +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} +6 C 0 {3,S} + +methyl_propargyl_sulfide +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,T} +5 C 0 {4,T} + +but1yne3thiomethyl +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} {6,S} +4 C 0 {3,S} {5,T} +5 C 0 {4,T} +6 C 0 {3,S} + +propene2thiomethyl +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 C 0 {3,D} +5 C 0 {3,S} + +CH3SSCH3 +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} + +CH3SSC2H3 +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} + +CH3SSC2H +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,T} +5 C 0 {4,T} + +CH3SSSH +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 S 0 {3,S} + +CH3SSSCH3 +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 S 0 {3,S} {5,S} +5 C 0 {4,S} + +CH2S +1 C 0 {2,D} +2 S 0 {1,D} + +CH3CSSH +1 C 0 {2,S} {3,S} {4,D} +2 C 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,D} + +C2H3SC2H5 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} + +pent1ene3thia4methyl +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {6,S} +5 C 0 {4,S} +6 C 0 {4,S} + +pent1ene3thia24dimethyl +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {7,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} {6,S} +5 C 0 {4,S} +6 C 0 {4,S} +7 C 0 {2,S} + +C2H3SC2CH3 +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,T} +5 C 0 {4,T} {6,S} +6 C 0 {5,S} + +CH3SC2SH +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} {5,S} +5 S 0 {4,S} + +penta14diene3thia24dimethyl +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {4,S} +3 C 0 {2,S} +4 S 0 {2,S} {5,S} +5 C 0 {4,S} {6,D} {7,S} +6 C 0 {5,D} +7 C 0 {5,S} + +HCSSC2H2SCH3 +1 S 0 {2,D} +2 C 0 {1,D} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {6,S} +6 S 0 {5,S} {7,S} +7 C 0 {6,S} + +HCSSC2H5 +1 S 0 {2,D} +2 C 0 {1,D} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} + +CH3CSSC2H5 +1 C 0 {2,S} +2 C 0 {1,S} {3,D} {4,S} +3 S 0 {2,D} +4 S 0 {2,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 0 {5,S} + +SHCSC2H5 +1 C 0 {2,D} {3,S} {4,S} +2 S 0 {1,D} +3 S 0 {1,S} +4 C 0 {1,S} {5,S} +5 C 0 {4,S} + +pent1ene4methyl3thione +1 C 0 {2,D} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 S 0 {3,D} +5 C 0 {3,S} {6,S} {7,S} +6 C 0 {5,S} +7 C 0 {5,S} + +but-3-ene-2-thione-3-methyl +1 C 0 {2,S} {3,D} {4,S} +2 C 0 {1,S} {5,D} {6,S} +3 C 0 {1,D} +4 C 0 {1,S} +5 S 0 {2,D} +6 C 0 {2,S} + +prop-2-enethial-2-methyl +1 C 0 {2,D} {3,S} {4,S} +2 C 0 {1,D} +3 C 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} + +pent-1-yne-3-thione +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 C 0 {2,S} {4,D} {5,S} +4 S 0 {3,D} +5 C 0 {3,S} {6,S} +6 C 0 {5,S} + +C2HSSCSH +1 C 0 {2,T} +2 C 0 {1,T} {3,S} +3 S 0 {2,S} {4,S} +4 S 0 {3,S} {5,S} +5 C 0 {4,S} {6,D} +6 S 0 {5,D} + +butane-23-dithione +1 C 0 {2,S} {3,S} {4,D} +2 C 0 {1,S} {5,S} {6,D} +3 C 0 {1,S} +4 S 0 {1,D} +5 C 0 {2,S} +6 S 0 {2,D} + +tertbutyl_hydrodisulfide +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 S 0 {1,S} {6,S} +6 S 0 {5,S} + +methanetrithiol +1 C 0 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} + +ethane-111-trithiol +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} +5 S 0 {1,S} + +propane-22-dithiol +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 S 0 {1,S} +5 S 0 {1,S} + +butane-22-dithiol +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} {6,S} +3 C 0 {1,S} +4 S 0 {1,S} +5 S 0 {1,S} +6 C 0 {2,S} + +ethane-11-dithiol-1thiomethyl +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} +5 S 0 {1,S} {6,S} +6 C 0 {5,S} + +CS +1 C 2 {2,D} +2 S 0 {1,D} + +mercapto_rad +1 S 1 + +CH3Sj +1 S 1 {2,S} +2 C 0 {1,S} + +C2H3Sj +1 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} + +C2HSj +1 S 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} + +HCSSj +1 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 S 0 {2,D} + +SHSj +1 S 1 {2,S} +2 S 0 {1,S} + +CH3SSj +1 S 1 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} + +SHSSj +1 S 1 {2,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} + +CH2jSH +1 C 1 {2,S} +2 S 0 {1,S} + +CH3CHjSH +1 C 1 {2,S} {3,S} +2 C 0 {1,S} +3 S 0 {1,S} + +C2H3CHjSH +1 S 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + +C2HCHjSH +1 S 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,T} +4 C 0 {3,T} + +HCSCHjSH +1 S 0 {2,S} +2 C 1 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 S 0 {3,D} + +SHCHjSH +1 C 1 {2,S} {3,S} +2 S 0 {1,S} +3 S 0 {1,S} + +isopropyl-2-thiol +1 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 S 0 {1,S} + +but-1-en-3-yl-3-thiol +1 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} {5,D} +5 C 0 {4,D} + +but-1-yn-3-yl-3-thiol +1 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} {5,T} +5 C 0 {4,T} + +propanethial-2-yl-2-thiol +1 C 1 {2,S} {3,S} {4,S} +2 S 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} {5,D} +5 S 0 {4,D} + +ethanyl-11-dithiol +1 C 1 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 S 0 {1,S} +4 S 0 {1,S} + +ethenyl-1-thiol +1 C 1 {2,D} {3,S} +2 C 0 {1,D} +3 S 0 {1,S} + +//thioformyl +//1 C 1 {2,D} +//2 S 0 {1,D} + +thioacetyl +1 C 1 {2,S} {3,D} +2 C 0 {1,S} +3 S 0 {1,D} + +//SCjj (we're calling this CS, above..) +//1 S 0 {2,D} +//2 C 2 {1,D} + +Sjj +1 S 2 + +ethylthio +1 S 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} + +propyl-2-thio +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 S 1 {1,S} + +tert-butylthio +1 C 0 {2,S} {3,S} {4,S} {5,S} +2 C 0 {1,S} +3 C 0 {1,S} +4 C 0 {1,S} +5 S 1 {1,S} + +CH3SCH2Sj +1 S 1 {2,S} +2 C 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} + +C2H3CH2Sj +1 S 1 {2,S} +2 C 0 {1,S} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} + +C2H3C2H2Sj +1 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} + +propen-2-thio +1 C 0 {2,S} {3,S} {4,D} +2 S 1 {1,S} +3 C 0 {1,S} +4 C 0 {1,D} + +//This is the cis- version. +propen-1-thio +1 S 1 {2,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} + +CH3SSSj +1 S 1 {2,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} + +CH3SCH2j +1 C 1 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} + +CH3SSCH2j +1 C 1 {2,S} +2 S 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} + +SHCH2SCH2j +1 C 1 {2,S} +2 S 0 {1,S} {3,S} +3 C 0 {2,S} {4,S} +4 S 0 {3,S} + +CH3SCHjCH3 +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} + +C2H5SCHjCH3 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 C 0 {4,S} + +pentan-2-yl-2-methyl-3-thia +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} {6,S} +5 C 0 {4,S} +6 C 0 {4,S} + +hex-2-yn-4-yl-4-methyl-5-thia +1 C 0 {2,S} +2 S 0 {1,S} {3,S} +3 C 1 {2,S} {4,S} {5,S} +4 C 0 {3,S} +5 C 0 {3,S} {6,T} +6 C 0 {5,T} {7,S} +7 C 0 {6,S} + +propan-1-yl-1-thione +1 S 0 {2,D} +2 C 1 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} + +//S2 +//1 S 0 {2,D} +//2 S 0 {1,D} + +C2H5SC2H5 +1 C 0 {2,S} +2 C 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} + +CH2JCH2SC2H5 +1 C 1 {2,S} +2 C 0 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} + +CH3CHJSC2H5 +1 C 0 {2,S} +2 C 1 {1,S} {3,S} +3 S 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} + +CH2OHSH +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 S 0 {1,S} + +CHCH3OHSH +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 O 0 {1,S} +4 S 0 {1,S} + +CH2OHSJ +1 C 0 {2,S} {3,S} +2 O 0 {1,S} +3 S 1 {1,S} + +CHCH3OHSJ +1 C 0 {2,S} {3,S} {4,S} +2 C 0 {1,S} +3 O 0 {1,S} +4 S 1 {1,S} + +CHOHS +1 C 0 {2,D} {3,S} +2 S 0 {1,D} +3 O 0 {1,S} + +CHOSH +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 S 0 {1,S} + +CHOSJ +1 C 0 {2,D} {3,S} +2 O 0 {1,D} +3 S 1 {1,S} + +COS +1 C 0 {2,D} {3,D} +3 S 0 {1,D} +2 O 0 {1,D} + +//CSOHOH +//1 C 0 {2,D} {3,S} {4,S} +//2 S 0 {1,D} +//3 O 0 {1,S} +//4 O 0 {1,S} + +//COSHOH +//1 C 0 {2,D} {3,S} {4,S} +//2 O 0 {1,D} +//3 S 0 {1,S} +//4 O 0 {1,S} + +thiophene +1 S 0 {2,S} {5,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {1,S} + +DHTP-2-ol +1 S 0 {2,S} {5,S} +2 C 0 {1,S} {3,D} {6,S} +3 C 0 {2,D} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {1,S} +6 O 0 {2,S} + +DHTP-3-ol +1 S 0 {2,S} {5,S} +2 C 0 {1,S} {3,D} +3 C 0 {2,D} {4,S} {6,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {1,S} +6 O 0 {3,S} + +benzaldehyde +1 C 0 {2,B} {6,B} +2 C 0 {1,B} {3,B} +3 C 0 {2,B} {4,B} +4 C 0 {3,B} {5,B} +5 C 0 {4,B} {6,B} +6 C 0 {5,B} {1,B} {7,S} +7 C 0 {6,S} {8,D} +8 O 0 {7,D} + +benzenethial +1 C 0 {2,B} {6,B} +2 C 0 {1,B} {3,B} +3 C 0 {2,B} {4,B} +4 C 0 {3,B} {5,B} +5 C 0 {4,B} {6,B} +6 C 0 {5,B} {1,B} {7,S} +7 C 0 {6,S} {8,D} +8 S 0 {7,D} + +PhCHOHSH +1 C 0 {2,B} {6,B} +2 C 0 {1,B} {3,B} +3 C 0 {2,B} {4,B} +4 C 0 {3,B} {5,B} +5 C 0 {4,B} {6,B} +6 C 0 {5,B} {1,B} {7,S} +7 C 0 {6,S} {8,S} {9,S} +8 S 0 {7,S} +9 O 0 {7,S} + +cyc-C6H10 +1 C 0 {2,D} {6,S} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 0 {1,S} {5,S} + +cyc-C6H9J-3 +1 C 0 {2,D} {6,S} +2 C 0 {1,D} {3,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 0 {1,S} {5,S} + +cyc-C6H9J-4 +1 C 0 {2,D} {6,S} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,S} +4 C 1 {3,S} {5,S} +5 C 0 {4,S} {6,S} +6 C 0 {1,S} {5,S} + +cyc-C6H8 +1 C 0 {2,D} {6,S} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 C 0 {4,S} {6,S} +6 C 0 {1,S} {5,S} + +cyc-C6H7J +1 C 0 {2,D} {6,S} +2 C 0 {1,D} {3,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 C 1 {4,S} {6,S} +6 C 0 {1,S} {5,S} + +benzene +1 C 0 {2,B} {6,B} +2 C 0 {1,B} {3,B} +3 C 0 {2,B} {4,B} +4 C 0 {3,B} {5,B} +5 C 0 {4,B} {6,B} +6 C 0 {1,B} {5,B} + +toluene +1 C 0 {2,B} {6,B} +2 C 0 {1,B} {3,B} +3 C 0 {2,B} {4,B} +4 C 0 {3,B} {5,B} +5 C 0 {4,B} {6,B} +6 C 0 {1,B} {5,B} {7,S} +7 C 0 {6,S} + +benzyl +1 C 0 {2,B} {6,B} +2 C 0 {1,B} {3,B} +3 C 0 {2,B} {4,B} +4 C 0 {3,B} {5,B} +5 C 0 {4,B} {6,B} +6 C 0 {1,B} {5,B} {7,S} +7 C 1 {6,S} + diff --git a/output/RMG_database/thermo_libraries/SulfurLibrary/Library.txt b/output/RMG_database/thermo_libraries/SulfurLibrary/Library.txt new file mode 100644 index 0000000000..27c85d3002 --- /dev/null +++ b/output/RMG_database/thermo_libraries/SulfurLibrary/Library.txt @@ -0,0 +1,181 @@ +//Thermo Library for Sulfur Compounds +//Last Updated 8/5/11 by cclass +// +//Unless othewise noted in "Comments," all values are from QM calculations (CBS-QB3 with 1D-HR corrections). +//Uncertainties estimated at 1.00, unless experimental uncertainty available. +// +//References +//[1] Good, W.D. et al. J. Phys. Chem., 1961, 65, 2229-2231. +//[2] McCullough, J.P. et al. J. Am. Chem. Soc., 1957, 79, 561-566. +//[3] Hubbard, W.N.; Waddington, G. Rec. Trav. Chim. Pays/Bas, 1954, 73, 910. +//[4] Hubbard, W.N. et al. J. Phys. Chem., 1958, 62, 614-617. +//[5] Voronkov, M.G. et al. Dokl. Phys. Chem. (Engl. Transl.), 1989, 307, 650-653. +//[6] Scott, D.W. et al. J. Chem. Phys., 1962, 36, 406-412. +//[7] Ruscic, B.; Berkowitz, J., J. Chem. Phys., 1993, 98, 2568-2579. +//[8] Roy, M.; McMahon, T.B. Org. Mass Spectrom., 1982, 8, 392-395. +//[9] Butler, J.J.; Baer, T., Org. Mass Spectrom., 1983, 18, 248-253. +//[10] Chase, M.W., Jr., NIST-JANAF Thermochemical Tables, Fourth Edition, +// J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. +//[11] Alfassi, Z.B., S-centered radicals. 1999. +//[12] Roux, M.V. et al. J. Phys. Chem., 2008, 37, 1855-1996 +// +//H298 in kcal/mol, Rest in cal/molK +//Name H298 S298 Cp300 Cp400 Cp500 Cp600 Cp800 Cp1000 Cp1500 dH dS dCp Comments +CS2 27.95 56.88 10.93 11.87 12.55 13.05 13.74 14.17 14.72 1.00 1.00 1.00 "All from [10]" +CH2CS 46.77 60.69 13.05 14.81 16.24 17.42 19.26 20.64 22.79 1.00 1.00 1.00 +H2S -4.90 49.18 8.18 8.49 8.89 9.31 10.16 10.93 12.30 1.00 1.00 1.00 "All from [10]" +H2S2 3.40 60.38 11.86 13.23 14.22 14.99 16.10 16.86 17.86 1.00 1.00 1.00 +H2S3 6.41 74.73 17.13 18.90 20.16 21.12 22.42 23.17 23.85 1.00 1.00 1.00 +CH3SH -5.46 60.55 12.34 14.53 16.51 18.22 21.02 23.20 26.71 0.14 1.00 1.00 "H298 from [1]" +CH3SCH3 -8.96 69.68 17.91 21.13 24.08 26.61 30.70 33.90 39.27 0.48 1.00 1.00 "H298 from [5]" +C2H3SC2H3 25.33 81.43 25.45 30.48 34.38 37.45 42.10 45.58 51.21 0.96 1.00 1.00 "H298 from [5], strong disagreement w/ QM" +C2H3SC2H 83.70 77.79 25.45 29.27 31.82 33.75 36.70 38.99 42.86 1.00 1.00 1.00 +C2H3SH 19.24 68.45 16.09 18.96 21.25 23.08 25.89 28.01 31.48 1.00 1.00 1.00 +CH3SC2H3 14.77 75.19 22.30 26.11 29.41 32.19 36.61 40.00 45.51 1.00 1.00 1.00 +CH3SC2H 57.50 72.66 19.53 22.56 25.00 27.02 30.22 32.69 36.71 1.00 1.00 1.00 +HCSSH 25.68 66.82 14.42 16.28 17.71 18.84 20.54 21.76 23.52 1.00 1.00 1.00 +HCSSCH3 18.46 75.46 18.86 22.55 25.61 28.01 31.47 33.90 37.60 1.00 1.00 1.00 +HCSSC2H3 45.24 80.54 23.07 27.64 31.09 33.65 37.20 39.65 43.38 1.00 1.00 1.00 +HCSSC2H 91.12 78.43 21.31 24.22 26.36 27.98 30.34 32.02 34.46 1.00 1.00 1.00 +HCSSCSH 56.89 77.85 21.18 24.14 26.51 28.36 31.00 32.71 34.80 1.00 1.00 1.00 +HCSSSH 30.78 76.99 19.72 21.93 23.62 24.92 26.73 27.88 29.28 1.00 1.00 1.00 +C2H5SH -11.03 69.63 18.04 21.64 24.88 27.66 32.05 35.34 40.47 1.00 1.00 1.00 "H298 from [2]" +allylthiol 14.42 75.80 23.35 26.88 29.92 32.54 36.85 40.22 45.68 1.00 1.00 1.00 +prop2yne1thiol 56.45 72.76 19.48 22.62 25.16 27.25 30.52 33.01 36.98 1.00 1.00 1.00 +SHCH2SH 4.18 74.42 19.68 21.08 22.49 23.82 26.16 28.08 31.22 1.00 1.00 1.00 +HCSCH2SH 25.55 75.82 22.25 25.58 27.80 29.43 31.89 33.80 36.97 1.00 1.00 1.00 +propane2thiol -18.39 77.90 24.08 29.15 33.49 37.06 42.58 46.79 53.77 0.15 1.00 1.00 "H298 from [3]" +but1ene3thiol 6.80 82.42 29.04 34.68 39.19 42.82 48.50 52.89 60.03 1.00 1.00 1.00 +but1yne3thiol 49.14 81.20 25.26 29.98 33.83 36.96 41.81 45.46 51.25 1.00 1.00 1.00 +ethane11dithiol -3.68 81.62 25.11 28.27 31.06 33.47 37.42 40.51 45.50 1.00 1.00 1.00 +HCSCHCH3SH 17.58 82.71 27.83 32.92 36.65 39.41 43.42 46.41 51.30 1.00 1.00 1.00 +t_butanethiol -25.99 83.68 30.64 37.33 42.97 47.52 54.44 59.63 68.19 0.21 1.00 1.00 "H298 from [4]" +CH3CHS 16.41 65.91 14.60 17.16 19.51 21.51 24.67 27.07 30.94 1.00 1.00 1.00 "Expt available [9]" +HCSC2H5 11.00 76.13 19.98 24.09 27.73 30.78 35.55 39.14 44.94 1.00 1.00 1.00 +propanethial2methyl 4.58 82.97 16.35 31.94 36.75 40.72 46.88 51.52 59.07 1.00 1.00 1.00 +propanethial22dimethyl -3.84 87.27 32.70 39.90 45.97 50.91 58.46 64.12 73.34 1.00 1.00 1.00 +propene2thiol 9.82 73.90 21.10 25.32 28.85 31.79 36.47 40.01 45.63 1.00 1.00 1.00 +propenethial 38.39 68.35 17.18 21.40 24.94 27.70 31.59 34.20 37.93 1.00 1.00 1.00 +propynethial 84.36 68.07 15.92 18.49 20.44 21.95 24.18 25.77 28.24 1.00 1.00 1.00 +ethanedithial 53.07 68.42 15.69 18.59 21.14 23.21 26.01 27.54 29.10 1.00 1.00 1.00 +propane2thione 5.50 72.92 19.00 22.89 26.60 29.85 35.06 38.97 45.08 1.00 1.00 1.00 +but3ene2thione 29.02 77.86 23.55 28.42 32.62 36.13 41.50 45.38 51.32 1.00 1.00 1.00 +but3yne2thione 73.20 76.39 21.65 25.66 28.92 31.58 35.64 38.60 43.18 1.00 1.00 1.00 +HCSCSCH3 42.24 79.42 21.25 25.42 29.09 32.02 36.11 38.75 42.50 1.00 1.00 1.00 +C2HSC2H 129.08 78.06 21.80 24.53 26.41 27.83 29.94 31.49 33.98 1.00 1.00 1.00 +C2HSH 61.82 63.03 14.41 16.16 17.39 18.35 19.86 21.03 22.96 1.00 1.00 1.00 +C2H3SSH 24.15 78.68 21.38 24.76 27.55 29.79 33.03 35.19 38.17 1.00 1.00 1.00 +CH3SSH -1.25 71.12 17.27 19.74 21.86 23.64 26.43 28.47 31.59 1.00 1.00 1.00 +C2HSSH 67.79 73.72 19.47 21.83 23.37 24.47 25.97 27.00 28.55 1.00 1.00 1.00 +CH3SC2H5 -14.41 79.71 22.83 27.53 31.85 35.60 41.68 46.35 53.82 0.26 1.00 1.00 "H298 from [3]" +isopropyl_methyl_sulfide -21.43 85.25 29.07 35.22 40.76 45.49 53.07 58.86 68.12 0.18 1.00 1.00 "H298 from [4]" +tertbutyl_methyl_sulfide -28.92 90.14 35.35 43.35 50.22 55.94 64.92 71.72 82.59 0.18 1.00 1.00 "H298 from [6]" +allyl_methyl_sulfide 10.61 84.06 29.37 34.55 38.70 42.18 47.85 52.31 59.65 1.00 1.00 1.00 +but1ene3thiomethyl 2.75 89.92 34.61 42.59 48.63 53.23 60.14 65.43 74.19 1.00 1.00 1.00 +methyl_propargyl_sulfide 52.40 81.12 25.47 29.87 33.48 36.49 41.27 44.94 50.87 1.00 1.00 1.00 +but1yne3thiomethyl 45.19 89.44 31.76 37.47 42.26 46.25 52.57 57.39 65.15 1.00 1.00 1.00 +propene2thiomethyl 7.71 82.87 28.59 33.70 37.87 41.43 47.30 51.92 59.46 1.00 1.00 1.00 +CH3SSCH3 -5.76 80.48 22.41 26.04 29.34 32.18 36.69 40.08 45.38 0.55 1.00 1.00 "H298 from [5]" +CH3SSC2H3 19.70 85.74 26.41 30.72 34.45 37.55 42.33 45.82 51.21 1.00 1.00 1.00 +CH3SSC2H 62.37 82.66 24.85 28.33 31.03 33.18 36.42 38.77 42.42 1.00 1.00 1.00 +CH3SSSH 1.05 83.69 22.84 25.56 27.87 29.80 32.73 34.76 37.58 1.00 1.00 1.00 +CH3SSSCH3 -4.49 91.63 29.67 33.35 36.55 39.27 43.56 46.69 51.40 1.00 1.00 1.00 +CH2S 27.28 56.45 9.09 10.35 11.52 12.51 14.08 15.26 17.14 1.00 1.00 1.00 "Expts available [7] and [8]" +CH3CSSH 15.93 75.41 19.72 22.75 25.39 27.63 31.13 33.71 37.49 1.00 1.00 1.00 +C2H3SC2H5 9.51 85.05 27.36 32.53 37.19 41.17 47.50 52.29 59.87 1.00 1.00 1.00 +pent1ene3thia4methyl 3.04 90.50 32.71 39.82 45.88 50.89 58.70 64.57 73.91 1.00 1.00 1.00 +pent1ene3thia24dimethyl -6.89 97.04 38.80 47.27 54.54 60.65 70.27 77.47 88.69 1.00 1.00 1.00 +C2H3SC2CH3 71.85 89.41 28.50 33.42 37.68 41.25 46.82 50.95 57.42 1.00 1.00 1.00 +CH3SC2SH 62.00 83.62 24.44 27.90 30.77 33.16 36.92 39.71 43.95 1.00 1.00 1.00 +penta14diene3thia24dimethyl 22.68 98.26 36.16 43.38 49.60 54.83 63.09 69.33 79.21 1.00 1.00 1.00 +HCSSC2H2SCH3 46.36 103.09 36.25 41.93 46.20 49.47 54.23 57.67 63.00 1.00 1.00 1.00 +HCSSC2H5 13.06 84.86 24.33 29.56 33.90 37.37 42.54 46.28 51.98 1.00 1.00 1.00 +CH3CSSC2H5 2.39 93.04 28.97 35.47 41.20 45.98 53.27 58.50 66.26 1.00 1.00 1.00 +SHCSC2H5 9.70 83.73 24.69 29.39 33.41 36.76 41.97 45.79 51.52 1.00 1.00 1.00 +pent1ene4methyl3thione 17.87 93.81 33.97 42.21 49.39 55.33 64.31 70.72 80.35 1.00 1.00 1.00 +but-3-ene-2-thione-3-methyl 20.77 85.09 29.46 36.08 41.49 45.84 52.46 57.38 65.18 1.00 1.00 1.00 +prop-2-enethial-2-methyl 28.99 76.76 22.57 28.02 32.83 36.76 42.50 46.40 52.02 1.00 1.00 1.00 +pent-1-yne-3-thione 68.05 88.13 26.97 32.26 36.70 40.36 46.04 50.20 56.62 1.00 1.00 1.00 +C2HSSCSH 95.39 87.92 27.44 30.81 33.05 34.63 36.73 38.10 39.96 1.00 1.00 1.00 +butane-23-dithione 33.10 89.07 26.00 31.13 35.73 39.58 45.48 49.70 56.05 1.00 1.00 1.00 +tertbutyl_hydrodisulfide -24.77 90.45 35.08 42.44 48.49 53.39 60.86 66.35 74.82 1.00 1.00 1.00 +methanetrithiol 12.93 85.86 25.19 27.38 28.99 30.26 32.36 34.04 36.79 1.00 1.00 1.00 +ethane-111-trithiol 3.78 91.05 32.56 36.14 38.85 41.01 44.43 47.08 51.38 1.00 1.00 1.00 +propane-22-dithiol -12.47 85.85 31.08 36.22 40.46 43.96 49.44 53.57 60.14 1.00 1.00 1.00 +butane-22-dithiol -17.29 96.07 36.68 43.28 48.84 53.45 60.64 66.01 74.46 1.00 1.00 1.00 +ethane-11-dithiol-1thiomethyl -1.15 99.23 37.76 42.85 46.98 50.29 55.36 59.19 65.39 1.00 1.00 1.00 +mercapto_rad 33.30 46.76 7.75 7.57 7.48 7.47 7.60 7.85 8.35 1.00 1.00 1.00 All from [10] +CH3Sj 29.88 57.60 10.80 12.57 14.13 15.44 17.57 19.22 21.92 0.48 1.00 1.00 "H298, S298 from [11]" +C2H3Sj 55.70 64.50 13.10 15.73 17.91 19.68 22.36 24.32 27.39 1.00 1.00 1.00 +C2HSj 87.39 93.95 14.41 15.48 16.21 16.77 17.60 18.22 19.24 1.00 1.00 1.00 +HCSSj 53.92 65.88 11.48 13.04 14.24 15.13 16.35 17.15 18.31 1.00 1.00 1.00 +SHSj 25.23 60.88 9.59 10.30 10.80 11.19 11.80 12.26 12.97 1.00 1.00 1.00 "Expt available [11]" +CH3SSj 17.30 70.82 14.32 16.36 18.15 19.65 22.01 23.80 26.66 1.00 1.00 1.00 "Expts available [11]" +SHSSj 27.09 73.78 14.38 15.21 15.76 16.16 16.76 17.22 17.92 1.00 1.00 1.00 +CH2jSH 38.04 62.58 12.92 14.45 15.71 16.75 18.39 19.66 21.74 1.00 1.00 1.00 +CH3CHjSH 30.63 71.55 17.02 19.93 22.57 24.83 28.44 31.19 35.55 1.00 1.00 1.00 +C2H3CHjSH 44.65 76.63 20.46 24.55 27.89 30.57 34.61 37.57 42.21 1.00 1.00 1.00 +C2HCHjSH 87.74 74.46 19.96 22.67 24.68 26.23 28.53 30.21 32.87 1.00 1.00 1.00 +HCSCHjSH 48.63 75.43 18.24 21.29 23.78 25.76 28.65 30.63 33.43 1.00 1.00 1.00 +SHCHjSH 41.95 74.81 16.18 18.14 19.67 20.91 22.85 24.31 26.60 1.00 1.00 1.00 +isopropyl-2-thiol 22.80 82.05 22.51 26.39 30.09 33.41 38.81 42.97 49.52 1.00 1.00 1.00 +but-1-en-3-yl-3-thiol 34.95 86.56 26.37 31.49 35.96 39.74 45.69 50.09 56.72 1.00 1.00 1.00 +but-1-yn-3-yl-3-thiol 78.81 84.10 24.55 28.53 31.81 34.51 38.71 41.84 46.72 1.00 1.00 1.00 +propanethial-2-yl-2-thiol 35.68 81.62 23.92 29.09 33.25 36.47 41.13 44.34 48.95 1.00 1.00 1.00 +ethanyl-11-dithiol 34.44 86.47 22.75 25.10 27.51 29.71 33.37 36.19 40.61 1.00 1.00 1.00 +ethenyl-1-thiol 72.21 69.43 17.75 19.74 21.26 22.51 24.50 25.95 28.09 1.00 1.00 1.00 +//thioformyl 68.00 56.38 8.77 9.46 10.04 10.52 11.21 11.76 12.62 1.00 1.00 1.00 "Expt available [7]" +thioacetyl 56.91 66.09 12.69 14.77 16.75 18.50 21.25 23.30 26.46 1.00 1.00 1.00 +//SCjj 76.02 76.71 18.23 20.95 23.22 25.10 27.99 30.10 33.33 1.00 1.00 1.00 +Sjj 66.20 40.11 4.97 4.97 4.97 4.97 4.97 5.13 5.06 1.00 1.00 1.00 "H298, S298, Cp1000, Cp1500 from [10], rest from AGV" +ethylthio 23.44 68.11 15.99 19.18 22.02 24.45 28.36 31.33 36.04 1.00 1.00 1.00 +propyl-2-thio 17.69 74.74 21.15 26.05 30.33 33.91 39.51 43.69 50.26 1.00 1.00 1.00 +tert-butylthio 9.73 80.98 27.39 33.82 39.39 44.02 51.15 56.41 64.72 1.00 1.00 1.00 +CH3SCH2Sj 33.73 78.49 20.36 24.36 27.74 30.40 34.27 37.02 41.33 1.00 1.00 1.00 +C2H3CH2Sj 49.53 73.16 18.85 22.86 26.25 29.04 33.35 36.54 41.55 1.00 1.00 1.00 +C2H3C2H2Sj 56.26 79.50 21.59 26.90 31.38 34.92 39.99 43.43 48.40 1.00 1.00 1.00 +propen-2-thio 38.65 73.35 18.62 22.47 25.86 28.68 33.10 36.35 41.47 1.00 1.00 1.00 +propen-1-thio 37.66 73.01 17.85 21.76 25.27 28.23 32.83 36.21 41.42 1.00 1.00 1.00 "Values for cis only" +CH3SSSj 21.23 83.42 19.00 21.20 23.04 24.56 26.95 28.75 31.62 1.00 1.00 1.00 +CH3SCH2j 33.53 71.55 17.66 20.57 23.11 25.26 28.69 31.32 35.56 1.00 1.00 1.00 +CH3SSCH2j 38.45 83.91 23.36 26.58 29.22 31.33 34.51 36.90 40.79 1.00 1.00 1.00 +SHCH2SCH2j 43.20 84.92 24.44 27.29 29.67 31.66 34.81 37.23 41.12 1.00 1.00 1.00 +CH3SCHjCH3 26.49 82.05 21.94 26.12 29.99 33.33 38.70 42.78 49.28 1.00 1.00 1.00 +C2H5SCHjCH3 20.69 91.00 27.94 33.65 38.76 43.11 50.03 55.27 63.60 1.00 1.00 1.00 +pentan-2-yl-2-methyl-3-thia 12.94 98.08 33.48 40.03 46.19 51.60 60.35 67.02 77.54 1.00 1.00 1.00 +hex-2-yn-4-yl-4-methyl-5-thia 63.56 102.15 34.43 40.98 46.69 51.53 59.27 65.13 74.37 1.00 1.00 1.00 +propan-1-yl-1-thione 50.85 77.40 18.15 21.58 24.82 27.62 32.07 35.39 40.53 1.00 1.00 1.00 +//S2 30.74 54.54 7.79 8.14 8.35 8.51 8.75 8.94 9.31 1.00 1.00 1.00 "All from [10]" +CS 67.00 50.32 7.13 7.40 7.69 7.94 8.30 8.51 8.78 1.00 1.00 1.00 "All from [10]" +C2H5SC2H5 -19.88 87.79 27.96 34.23 39.93 44.84 52.67 58.62 68.04 1.00 1.00 1.00 +CH2JCH2SC2H5 29.36 91.95 29.46 34.90 39.74 43.88 50.49 55.56 63.71 1.00 1.00 1.00 +CH3CHJSC2H5 20.70 90.99 27.90 33.61 38.72 43.08 50.00 55.25 63.58 1.00 1.00 1.00 + +CH2OHSH -42.80 68.52 18.79 21.16 22.86 24.19 26.31 28.00 30.96 1.00 1.00 1.00 +CHCH3OHSH -52.20 75.71 24.96 28.75 31.60 33.87 37.49 40.34 45.15 1.00 1.00 1.00 +CH2OHSJ -7.88 66.38 13.89 16.40 18.45 20.05 22.39 24.06 26.71 1.00 1.00 1.00 +CHCH3OHSJ -16.74 75.02 19.84 23.81 27.11 29.75 33.66 36.49 40.97 1.00 1.00 1.00 +CHOHS -27.46 62.24 11.77 13.96 15.89 17.50 19.92 21.57 23.72 1.00 1.00 1.00 +CHOSH -29.91 64.42 13.56 15.27 16.71 17.95 19.92 21.33 23.24 1.00 1.00 1.00 +CHOSJ 7.85 64.12 11.23 12.45 13.51 14.40 15.76 16.72 18.11 1.00 1.00 1.00 +COS -33.21 55.35 9.94 10.96 11.69 12.25 13.07 13.62 14.39 0.25 1.00 1.00 +// CSOHOH -81.77 66.77 17.31 20.88 23.35 25.01 26.95 28.04 29.34 1.00 1.00 1.00 +// COSHOH -87.88 69.69 17.65 20.24 22.27 23.93 26.93 27.92 29.42 1.00 1.00 1.00 +thiophene 27.49 67.92 17.50 22.92 27.23 30.54 35.23 38.42 43.14 0.24 1.00 1.00 +DHTP-2-ol -22.43 78.06 24.92 31.33 36.65 40.86 46.94 51.15 57.51 1.00 1.00 1.00 +DHTP-3-ol -21.68 77.71 25.60 32.36 37.58 41.56 47.31 51.36 57.59 1.00 1.00 1.00 +benzaldehyde -10.03 79.67 26.37 34.38 41.26 46.87 55.14 60.79 68.78 1.00 1.00 1.00 +benzenethial 43.95 82.19 27.26 35.41 42.29 47.81 55.83 61.26 68.97 1.00 1.00 1.00 +PhCHOHSH -20.54 93.55 38.16 47.24 54.31 59.84 67.91 73.59 82.20 1.00 1.00 1.00 + +//cyclohexene to 1,3-cyclohexadiene to benzene +cyc-C6H10 -1.03 74.20 24.42 33.39 41.41 48.14 58.47 65.88 76.91 0.23 1.00 1.00 "see NIST webbook" +cyc-C6H9J-3 30.04 73.79 24.28 32.36 39.58 45.76 55.33 62.07 71.91 1.00 1.00 1.00 "CAC CBS-QB3" +cyc-C6H9J-4 45.73 75.45 25.02 32.86 39.89 45.96 55.45 62.19 72.03 1.00 1.00 1.00 "CAC CBS-QB3" +cyc-C6H8 25.00 72.52 22.66 30.72 37.76 43.56 52.27 58.42 67.52 0.15 1.00 1.00 "see NIST webbook" +cyc-C6H7J 48.64 70.60 22.30 29.55 35.87 41.17 49.18 54.69 62.60 1.00 1.00 1.00 "CAC CBS-QB3" +benzene 19.8 64.36 19.84 27.13 33.30 38.26 45.52 50.53 57.87 0.20 1.00 1.00 "H from [12], rest from TRC" + +toluene 12.0 80.74 24.95 33.44 40.82 46.89 56.00 62.43 71.94 0.26 1.00 1.00 "see NIST webbook, used G3B3 calc for entropy" +benzyl 49.5 76.31 26.48 34.85 41.67 47.06 54.92 60.39 68.52 1.00 1.00 1.00 "see NIST, used QCISD/cc-pVDZ for Cp" + diff --git a/output/RMG_database/thermo_libraries/primaryAbrahamLibrary/Dictionary.txt b/output/RMG_database/thermo_libraries/primaryAbrahamLibrary/Dictionary.txt index fb682ac9be..33e327220d 100644 --- a/output/RMG_database/thermo_libraries/primaryAbrahamLibrary/Dictionary.txt +++ b/output/RMG_database/thermo_libraries/primaryAbrahamLibrary/Dictionary.txt @@ -1,13 +1,6 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// primaryAbrahamLibrary dictionary -// -//////////////////////////////////////////////////////////////////////////////// - O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 {2,S} +2 O 1 {1,S} HOJ -1 O 1 - +1 O 1 diff --git a/output/RMG_database/thermo_libraries/primaryAbrahamLibrary/Library.txt b/output/RMG_database/thermo_libraries/primaryAbrahamLibrary/Library.txt index edf01db6ba..81b59b94cc 100644 --- a/output/RMG_database/thermo_libraries/primaryAbrahamLibrary/Library.txt +++ b/output/RMG_database/thermo_libraries/primaryAbrahamLibrary/Library.txt @@ -1,8 +1,3 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// primaryAbrahamLibrary library -// -//////////////////////////////////////////////////////////////////////////////// - -1 O2 0.0 0.0 0.0 -0.723 0.0 0.191 !experimental descriptors for molecular oxygen -2 HOJ 0.524 0.378 0.309 0.802 0.348 0.146 !descriptors for H2O but with the contribution of 1 OH group to A +//Name S B E L A V comment/source +O2 0.0 0.0 0.0 -0.723 0.0 0.191 !experimental descriptors for molecular oxygen +HOJ 0.524 0.378 0.309 0.802 0.348 0.146 !descriptors for H2O but with the contribution of 1 OH group to A diff --git a/output/RMG_database/thermo_libraries/primaryThermoLibrary/Dictionary.txt b/output/RMG_database/thermo_libraries/primaryThermoLibrary/Dictionary.txt index c74ab898d0..84fe351da3 100644 --- a/output/RMG_database/thermo_libraries/primaryThermoLibrary/Dictionary.txt +++ b/output/RMG_database/thermo_libraries/primaryThermoLibrary/Dictionary.txt @@ -1,65 +1,70 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// primaryThermoLibrary dictionary -// -//////////////////////////////////////////////////////////////////////////////// - H2 -1 H 0 {2,S} -2 H 0 {1,S} +1 H 0 {2,S} +2 H 0 {1,S} H -1 H 1 +1 H 1 + +OCCO(S) +1 O 0 {2,D} +2 C 0 {1,D} {3,D} +3 C 0 {2,D} {4,D} +4 O 0 {3,D} + +OCCO +1 O 1 {2,S} +2 C 0 {1,S} {3,T} +3 C 0 {2,T} {4,S} +4 O 1 {3,S} O2 -1 O 1 {2,S} -2 O 1 {1,S} +1 O 1 {2,S} +2 O 1 {1,S} OH -1 O 1 +1 O 1 {2,S} +2 H 0 {1,S} CO3s1 -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 0 {1,S} {3,S} +1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 O 0 {4,S} {1,S} +4 O 0 {3,S} {1,S} CO3t1 -1 C 0 {2,D} {3,S} {4,S} -2 O 0 {1,D} -3 O 1 {1,S} -4 O 1 {1,S} +1 C 0 {2,D} {3,S} {4,S} +2 O 0 {1,D} +3 O 1 {1,S} +4 O 1 {1,S} CO3t2 -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} {4,S} -4 O 1 {3,S} +1 C 1 {2,D} {3,S} +2 O 0 {1,D} +3 O 0 {4,S} {1,S} +4 O 1 {3,S} cyclopropene12diyl -1 C 1 {2,D} {3,S} -2 C 1 {1,D} {3,S} -3 C 0 {1,S} {2,S} +1 C 1 {2,D} {3,S} +2 C 1 {1,D} {3,S} +3 C 0 {1,S} {2,S} {4,S} {5,S} +4 H 0 {3,S} +5 H 0 {3,S} cyclopropynylidyne -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {3,S} -3 C 1 {1,S} {2,S} - -OCCO(S) -1 O 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} - -OCCO -1 O 1 {2,S} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} {4,S} -4 O 1 {3,S} +1 C 0 {2,T} {3,S} +2 C 0 {1,T} {3,S} +3 C 1 {1,S} {2,S} {4,S} +4 H 0 {3,S} C3H2 -1 C 2S {2,S} {3,S} -2 C 0 {1,S} {3,D} -3 C 0 {1,S} {2,D} +1 C 2S {2,S} {3,S} +2 C 0 {1,S} {3,D} +3 C 0 {1,S} {2,D} + +S2 +1 S 1 {2,S} +2 S 1 {1,S} +HCS +1 C 1 {2,D} +2 S 0 {1,D} diff --git a/output/RMG_database/thermo_libraries/primaryThermoLibrary/Library.txt b/output/RMG_database/thermo_libraries/primaryThermoLibrary/Library.txt index 84bba3696f..5f919808d4 100644 --- a/output/RMG_database/thermo_libraries/primaryThermoLibrary/Library.txt +++ b/output/RMG_database/thermo_libraries/primaryThermoLibrary/Library.txt @@ -1,18 +1,18 @@ -//////////////////////////////////////////////////////////////////////////////// -// -// primaryThermoLibrary library -// -//////////////////////////////////////////////////////////////////////////////// - -1 H2 0 31.233 6.895 6.975 6.994 7.009 7.081 7.219 7.72 0 0.0007 0 library value for H2 -2 H 52.103 27.419 4.968 4.968 4.968 4.968 4.968 4.968 4.968 0.001 0.0005 0 library value for H radical -3 O2 -0.0010244 49.0236 7.0233 7.1986 7.4285 7.6673 8.0656 8.3363 8.7407 0 0 0 from GRI-Mech 3.0 -4 OH 9.4021 43.9063 7.1402 7.0675 7.0458 7.0581 7.1493 7.3353 7.8741 0 0 0 taken from GRI-Mech 3.0 species s00010102 -5 CO3s1 -37.9 61.28 11.82 13.53 14.8 15.76 17.05 17.85 18.84 0 0 0 Mebel et al (2004) http: -6 CO3t1 -11.5 64.53 12.43 14.02 15.23 16.16 17.4 18.14 19.01 0 0 0 Mebel et al (2004) http: -7 CO3t2 28.7 67.06 13.48 14.83 15.83 16.59 17.62 18.26 19.05 0 0 0 Mebel et al (2004) http: -8 cyclopropene12diyl 188.13 59.26 11.32 13.42 15.16 16.58 18.74 20.29 22.63 0 0 0 doi:10.1016/j.chemphys.2008.01.057 and doi:10.1021/jp003224c -9 cyclopropynylidyne 169.8 57.47 10.43 11.93 13.18 14.18 15.61 16.59 17.99 0 0 0 doi:10.1016/j.chemphys.2008.01.057 and doi:10.1021/jp003224c -10 OCCO(S) 18.31 90.63 13.66 14.78 15.66 16.41 17.57 18.39 19.53 0 0 0 QCI -11 OCCO 5.6 61.18 14.21 15.2 15.98 16.65 17.72 18.49 19.58 0 0 0 QCI -12 C3H2 113.99 56.44 10.61 12.79 14.81 16.48 18.71 20.33 22.59 0 0 0 Burcat's recommended value for 16165-40-5: C3H2 CYCLOPROPENYLIDENE BI-RADICAL SINGLET on 3/25/2011 (MRH converted from NASA-7 to RMG format) +//Name H298 S298 Cp300 Cp400 Cp500 Cp600 Cp800 Cp1000 Cp1500 dH dS dCp Comments +H2 0.000 31.233 6.895 6.975 6.994 7.009 7.081 7.219 7.720 0 0.0007 0 "library value for H2" +H 52.103 27.419 4.968 4.968 4.968 4.968 4.968 4.968 4.968 0.001 0.0005 0 "library value for H radical" +O2 -0.0010244 49.0236 7.0233 7.1986 7.4285 7.6673 8.0656 8.3363 8.7407 0.0 0.0 0.0 "from GRI-Mech 3.0" +OH 9.4021 43.9063 7.1402 7.0675 7.0458 7.0581 7.1493 7.3353 7.8741 0.0 0.0 0.0 "taken from GRI-Mech 3.0 species s00010102" +CO3s1 -37.90 61.28 11.82 13.53 14.80 15.76 17.05 17.85 18.84 0.0 0.0 0.0 "Mebel et al (2004) http://dx.doi.org/10.1021/jp049315h" +CO3t1 -11.50 64.53 12.43 14.02 15.23 16.16 17.40 18.14 19.01 0.0 0.0 0.0 "Mebel et al (2004) http://dx.doi.org/10.1021/jp049315h" +CO3t2 28.70 67.06 13.48 14.83 15.83 16.59 17.62 18.26 19.05 0.0 0.0 0.0 "Mebel et al (2004) http://dx.doi.org/10.1021/jp049315h" +cyclopropene12diyl 188.13 59.26 11.32 13.42 15.16 16.58 18.74 20.29 22.63 0.0 0.0 0.0 "doi:10.1016/j.chemphys.2008.01.057 and doi:10.1021/jp003224c" +cyclopropynylidyne 169.80 57.47 10.43 11.93 13.18 14.18 15.61 16.59 17.99 0.0 0.0 0.0 "doi:10.1016/j.chemphys.2008.01.057 and doi:10.1021/jp003224c" +OCCO(S) 18.31 90.63 13.66 14.78 15.66 16.41 17.57 18.39 19.53 0.0 0.0 0.0 "QCI//DFT calculation by CFGoldsmith; Copied from DFT_QCI_thermo library" +OCCO 5.60 61.18 14.21 15.20 15.98 16.65 17.72 18.49 19.58 0.0 0.0 0.0 "QCI//DFT calculation by CFGoldsmith; Copied from DFT_QCI_thermo library" +C3H2 113.99 56.44 10.61 12.79 14.81 16.48 18.71 20.33 22.59 0.0 0.0 0.0 "Burcat's recommended value for 16165-40-5: C3H2 CYCLOPROPENYLIDENE BI-RADICAL SINGLET on 3/25/2011 (MRH converted from NASA-7 to RMG format)" +H 52.103 27.419 4.968 4.968 4.968 4.968 4.968 4.968 4.968 0.001 0.0005 0 "library value for H radical" +//C2O2 14.90 57.613 11.00 12.00 13.00 14.00 15.00 16.00 17.00 0 0 0 "G03 CBSQB3 calculation - Cp values estimated poorly" +O2 -0.0010244 49.0236 7.0233 7.1986 7.4285 7.6673 8.0656 8.3363 8.7407 0.0 0.0 0.0 "from GRI-Mech 3.0" +S2 29.19 55.96 7.81 8.17 8.40 8.54 8.70 8.78 8.87 0 0 0 "CBS-QB3 value A.G. Vandeputte" +HCS 71.7 56.37 8.77 9.46 10.04 10.51 11.22 11.76 12.62 0 0 0 "NIST value + B3LYP/cbsb7 entropy and heat cap A.G. Vandeputte" diff --git a/output/RMG_database/transport_libraries/GRI-Mech3.0/Library.txt b/output/RMG_database/transport_libraries/GRI-Mech3.0/Library.txt index 75b2603e19..66c49b1934 100644 --- a/output/RMG_database/transport_libraries/GRI-Mech3.0/Library.txt +++ b/output/RMG_database/transport_libraries/GRI-Mech3.0/Library.txt @@ -10,6 +10,8 @@ // MRH 19-May-2010: Changing the shape index of CH2, CH2(S), and CH3 // from 1 (linear) to 2 (nonlinear) +// Name shapeIndex epsilon sigma dipoleMoment polarizability rotrelaxcollnum + //AR 0 136.500 3.330 0.000 0.000 0.000 C 0 71.400 3.298 0.000 0.000 0.000 ! * C2 1 97.530 3.621 0.000 1.760 4.000 diff --git a/output/RMG_database/transport_libraries/primaryTransportLibrary/Library.txt b/output/RMG_database/transport_libraries/primaryTransportLibrary/Library.txt index a56795d086..e4f618312f 100644 --- a/output/RMG_database/transport_libraries/primaryTransportLibrary/Library.txt +++ b/output/RMG_database/transport_libraries/primaryTransportLibrary/Library.txt @@ -1,3 +1,5 @@ +// Name shapeIndex epsilon sigma dipoleMoment polarizability rotrelaxcollnum + H2 1 59.700 2.8327 0.000 0.000 0.000 ! Value stored by RMG in Species.selectLJParametersForSpecialMolecule() O2 1 106.700 3.467 0.000 0.000 0.000 ! Value stored by RMG in Species.selectLJParametersForSpecialMolecule() H2O 2 809.100 2.641 0.000 1.760 4.000 ! Value stored by RMG in Species.selectLJParametersForSpecialMolecule()